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 2vwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIAVKRGE DRPVVIEKPR PEPESGEALV RTLRVGVDGT DHEVIAGGHG DATA SEQUENCE GFPEGEDHLV LGHEAVGVVV DPNDTELEEG DIVVPTVRRP PASGTNEYFE DATA SEQUENCE RDQPDMAPDG MYFERGIVGA HGYMSEFFTS PEKYLVRIPR SQAELGFLIE DATA SEQUENCE PISITEKALE HAYASRSAFD WDPSSAFVLG NGSLGLLTLA MLKVDDKGYE DATA SEQUENCE NLYCLGRRDR PDPTIDIIEE LDATYVDSRQ TPVEDVPDVY EQMDFIYEAT DATA SEQUENCE GFPKHAIQSV QALAPNGVGA LLGVPSDWAF EVDAGAFHRE MVLHNKALVG DATA SEQUENCE SVNSHVEHFE AATVTFTKLP KWFLEDLVTG VHPLSEFEAA FDDDDTTIKT DATA SEQUENCE AIEFSTV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 K N 1.265 121.725 120.400 0.101 0.000 2.144 2 K HA 0.876 5.202 4.320 0.010 0.000 0.270 2 K C -0.701 175.959 176.600 0.099 0.000 1.005 2 K CA -0.337 55.990 56.287 0.066 0.000 0.932 2 K CB 1.835 34.369 32.500 0.056 0.000 1.021 2 K HN 0.754 nan 8.250 nan 0.000 0.462 3 A N 2.586 125.421 122.820 0.025 0.000 2.587 3 A HA 0.592 4.918 4.320 0.010 0.000 0.293 3 A C -1.152 176.396 177.584 -0.060 0.000 1.087 3 A CA -0.829 51.228 52.037 0.033 0.000 0.692 3 A CB 0.894 19.863 19.000 -0.051 0.000 1.291 3 A HN 0.656 nan 8.150 nan 0.000 0.407 4 I N 1.257 121.811 120.570 -0.027 0.000 2.339 4 I HA 0.612 4.788 4.170 0.010 0.000 0.290 4 I C 0.440 176.510 176.117 -0.078 0.000 0.994 4 I CA 0.015 61.225 61.300 -0.149 0.000 1.191 4 I CB 1.643 39.557 38.000 -0.143 0.000 1.343 4 I HN 0.812 nan 8.210 nan 0.000 0.458 5 A N 5.601 128.353 122.820 -0.113 0.000 2.566 5 A HA 0.847 5.172 4.320 0.010 0.000 0.292 5 A C -1.151 176.376 177.584 -0.094 0.000 1.112 5 A CA -0.578 51.406 52.037 -0.087 0.000 0.707 5 A CB 1.747 20.704 19.000 -0.071 0.000 1.302 5 A HN 0.339 nan 8.150 nan 0.000 0.409 6 V N 1.688 121.536 119.914 -0.109 0.000 2.394 6 V HA 0.347 4.473 4.120 0.010 0.000 0.282 6 V C 0.109 176.175 176.094 -0.046 0.000 1.031 6 V CA -0.457 61.798 62.300 -0.075 0.000 0.881 6 V CB 1.197 32.993 31.823 -0.045 0.000 0.982 6 V HN 0.855 nan 8.190 nan 0.000 0.451 7 K N 3.385 123.807 120.400 0.037 0.000 2.098 7 K HA 0.508 4.834 4.320 0.010 0.000 0.258 7 K C 0.115 176.803 176.600 0.146 0.000 0.973 7 K CA -0.864 55.502 56.287 0.133 0.000 0.898 7 K CB 1.101 33.650 32.500 0.083 0.000 1.057 7 K HN 0.509 nan 8.250 nan 0.000 0.447 8 R N 0.503 121.133 120.500 0.216 0.000 2.583 8 R HA -0.084 4.261 4.340 0.010 0.000 0.274 8 R C 0.948 177.318 176.300 0.117 0.000 0.998 8 R CA 1.450 57.596 56.100 0.076 0.000 1.081 8 R CB 0.031 30.352 30.300 0.035 0.000 0.940 8 R HN 1.061 nan 8.270 nan 0.000 0.413 9 G N 2.188 111.100 108.800 0.186 0.000 2.220 9 G HA2 -0.316 3.650 3.960 0.010 0.000 0.269 9 G HA3 -0.316 3.650 3.960 0.010 0.000 0.269 9 G C 0.017 174.997 174.900 0.133 0.000 0.977 9 G CA 0.552 45.727 45.100 0.125 0.000 0.634 9 G HN 0.639 nan 8.290 nan 0.000 0.539 10 E N 0.333 120.643 120.200 0.184 0.000 2.227 10 E HA 0.482 4.838 4.350 0.010 0.000 0.268 10 E C -0.051 176.660 176.600 0.186 0.000 0.990 10 E CA -0.115 56.368 56.400 0.138 0.000 0.856 10 E CB 0.825 30.581 29.700 0.093 0.000 1.159 10 E HN 0.307 nan 8.360 nan 0.000 0.401 11 D N 0.845 121.309 120.400 0.107 0.000 2.501 11 D HA 0.137 4.783 4.640 0.010 0.000 0.224 11 D C -0.036 176.299 176.300 0.058 0.000 1.202 11 D CA -0.258 53.797 54.000 0.093 0.000 0.829 11 D CB 0.395 41.225 40.800 0.050 0.000 1.023 11 D HN 0.082 nan 8.370 nan 0.000 0.499 12 R N 0.587 121.110 120.500 0.039 0.000 2.725 12 R HA 0.477 4.823 4.340 0.010 0.000 0.277 12 R C -2.823 173.450 176.300 -0.045 0.000 0.987 12 R CA -1.798 54.294 56.100 -0.013 0.000 0.901 12 R CB 2.411 32.709 30.300 -0.002 0.000 1.207 12 R HN -0.038 nan 8.270 nan 0.000 0.463 13 P HA 0.120 nan 4.420 nan 0.000 0.275 13 P C -0.767 176.573 177.300 0.067 0.000 1.227 13 P CA -0.262 62.754 63.100 -0.141 0.000 0.781 13 P CB 1.139 32.562 31.700 -0.463 0.000 0.906 14 V N 0.315 120.246 119.914 0.027 0.000 3.078 14 V HA 0.489 4.615 4.120 0.010 0.000 0.311 14 V C -0.316 175.721 176.094 -0.095 0.000 1.138 14 V CA -1.168 61.181 62.300 0.081 0.000 1.007 14 V CB 1.756 33.605 31.823 0.043 0.000 1.045 14 V HN 0.220 nan 8.190 nan 0.000 0.432 15 V N 4.042 123.898 119.914 -0.097 0.000 2.555 15 V HA 0.419 4.545 4.120 0.010 0.000 0.286 15 V C 0.376 176.406 176.094 -0.107 0.000 1.044 15 V CA 0.297 62.495 62.300 -0.170 0.000 1.026 15 V CB 0.449 32.200 31.823 -0.121 0.000 0.981 15 V HN 0.923 nan 8.190 nan 0.000 0.480 16 I N 1.355 121.843 120.570 -0.137 0.000 3.108 16 I HA 0.806 4.982 4.170 0.010 0.000 0.312 16 I C -0.558 175.487 176.117 -0.119 0.000 1.095 16 I CA -0.992 60.218 61.300 -0.150 0.000 1.000 16 I CB 2.518 40.356 38.000 -0.270 0.000 1.229 16 I HN 0.460 nan 8.210 nan 0.000 0.454 17 E N 1.765 121.899 120.200 -0.111 0.000 2.238 17 E HA 0.592 4.948 4.350 0.010 0.000 0.267 17 E C -1.467 175.077 176.600 -0.094 0.000 0.887 17 E CA -0.981 55.374 56.400 -0.074 0.000 0.769 17 E CB 2.476 32.153 29.700 -0.039 0.000 1.187 17 E HN 0.633 nan 8.360 nan 0.000 0.416 18 K N 0.761 121.123 120.400 -0.064 0.000 2.555 18 K HA 0.576 4.902 4.320 0.010 0.000 0.279 18 K C -3.084 173.506 176.600 -0.017 0.000 0.986 18 K CA -2.076 54.180 56.287 -0.052 0.000 0.880 18 K CB 1.248 33.701 32.500 -0.079 0.000 1.474 18 K HN 0.078 nan 8.250 nan 0.000 0.433 19 P HA 0.048 nan 4.420 nan 0.000 0.271 19 P C -0.995 176.305 177.300 -0.001 0.000 1.218 19 P CA -0.447 62.648 63.100 -0.008 0.000 0.780 19 P CB 0.569 32.264 31.700 -0.008 0.000 0.901 20 R N 3.818 124.304 120.500 -0.024 0.000 2.522 20 R HA 0.124 4.470 4.340 0.010 0.000 0.284 20 R C -1.839 174.441 176.300 -0.034 0.000 1.032 20 R CA -1.129 54.944 56.100 -0.044 0.000 1.049 20 R CB -0.269 29.909 30.300 -0.204 0.000 0.956 20 R HN 0.410 nan 8.270 nan 0.000 0.422 21 P HA 0.064 nan 4.420 nan 0.000 0.272 21 P C -1.237 176.059 177.300 -0.005 0.000 1.230 21 P CA 0.033 63.151 63.100 0.030 0.000 0.788 21 P CB 0.802 32.556 31.700 0.090 0.000 0.949 22 E N 1.892 122.093 120.200 0.003 0.000 2.187 22 E HA 0.329 4.685 4.350 0.010 0.000 0.268 22 E C -2.143 174.464 176.600 0.011 0.000 0.896 22 E CA -2.098 54.295 56.400 -0.011 0.000 0.766 22 E CB 1.253 30.943 29.700 -0.016 0.000 1.142 22 E HN 0.402 nan 8.360 nan 0.000 0.408 23 P HA 0.066 nan 4.420 nan 0.000 0.276 23 P C -0.632 176.680 177.300 0.019 0.000 1.243 23 P CA 0.060 63.172 63.100 0.020 0.000 0.768 23 P CB 0.976 32.681 31.700 0.007 0.000 0.856 24 E N 0.833 121.052 120.200 0.032 0.000 2.385 24 E HA 0.191 4.547 4.350 0.010 0.000 0.254 24 E C 0.282 176.896 176.600 0.023 0.000 1.228 24 E CA -0.675 55.742 56.400 0.027 0.000 0.956 24 E CB 0.357 30.079 29.700 0.037 0.000 1.116 24 E HN 0.343 nan 8.360 nan 0.000 0.507 25 S N -0.467 115.244 115.700 0.018 0.000 2.537 25 S HA 0.263 4.739 4.470 0.010 0.000 0.286 25 S C 0.944 175.553 174.600 0.015 0.000 1.299 25 S CA 0.834 59.042 58.200 0.013 0.000 1.067 25 S CB -0.174 63.032 63.200 0.009 0.000 0.864 25 S HN 0.761 nan 8.310 nan 0.000 0.494 26 G N 3.505 112.310 108.800 0.008 0.000 2.179 26 G HA2 -0.197 3.769 3.960 0.010 0.000 0.260 26 G HA3 -0.197 3.769 3.960 0.010 0.000 0.260 26 G C -0.198 174.709 174.900 0.012 0.000 0.977 26 G CA 0.407 45.509 45.100 0.003 0.000 0.641 26 G HN 0.696 nan 8.290 nan 0.000 0.533 27 E N 0.121 120.336 120.200 0.025 0.000 2.202 27 E HA 0.691 5.047 4.350 0.010 0.000 0.272 27 E C 0.238 176.849 176.600 0.019 0.000 0.951 27 E CA -0.201 56.223 56.400 0.040 0.000 0.813 27 E CB 1.844 31.583 29.700 0.065 0.000 1.151 27 E HN 0.581 nan 8.360 nan 0.000 0.398 28 A N 2.009 124.837 122.820 0.013 0.000 2.306 28 A HA 0.508 4.834 4.320 0.010 0.000 0.330 28 A C -1.014 176.547 177.584 -0.037 0.000 1.146 28 A CA -0.639 51.388 52.037 -0.017 0.000 0.827 28 A CB 0.725 19.705 19.000 -0.033 0.000 1.178 28 A HN 0.476 nan 8.150 nan 0.000 0.490 29 L N 2.295 123.488 121.223 -0.050 0.000 2.292 29 L HA 0.607 4.953 4.340 0.010 0.000 0.284 29 L C -0.717 176.080 176.870 -0.122 0.000 1.065 29 L CA 0.110 54.911 54.840 -0.065 0.000 0.806 29 L CB 1.320 43.362 42.059 -0.029 0.000 1.175 29 L HN 0.395 nan 8.230 nan 0.000 0.431 30 V N 5.555 125.295 119.914 -0.290 0.000 2.495 30 V HA 0.499 4.625 4.120 0.010 0.000 0.298 30 V C -0.043 175.852 176.094 -0.332 0.000 1.031 30 V CA -0.819 61.211 62.300 -0.451 0.000 0.871 30 V CB 1.617 32.815 31.823 -1.043 0.000 0.988 30 V HN 0.747 nan 8.190 nan 0.000 0.432 31 R N 2.573 122.936 120.500 -0.227 0.000 2.216 31 R HA 0.336 4.681 4.340 0.010 0.000 0.332 31 R C -0.108 176.014 176.300 -0.297 0.000 1.056 31 R CA -0.271 55.578 56.100 -0.419 0.000 0.901 31 R CB 0.559 30.650 30.300 -0.348 0.000 1.039 31 R HN 0.822 nan 8.270 nan 0.000 0.456 32 T N 5.912 120.300 114.554 -0.276 0.000 2.867 32 T HA 0.029 4.385 4.350 0.010 0.000 0.297 32 T C 1.339 176.019 174.700 -0.032 0.000 0.989 32 T CA 0.072 62.125 62.100 -0.079 0.000 1.159 32 T CB 0.620 69.365 68.868 -0.205 0.000 0.928 32 T HN 0.558 nan 8.240 nan 0.000 0.538 33 L N 2.524 123.775 121.223 0.046 0.000 2.296 33 L HA 0.341 4.687 4.340 0.010 0.000 0.193 33 L C 1.230 178.204 176.870 0.174 0.000 1.123 33 L CA 0.599 55.492 54.840 0.088 0.000 0.805 33 L CB 0.073 42.172 42.059 0.066 0.000 1.004 33 L HN 0.413 nan 8.230 nan 0.000 0.478 34 R N -0.796 119.813 120.500 0.182 0.000 2.651 34 R HA 0.637 4.982 4.340 0.010 0.000 0.278 34 R C -1.653 174.745 176.300 0.163 0.000 1.010 34 R CA -0.525 55.697 56.100 0.204 0.000 0.896 34 R CB 2.976 33.432 30.300 0.260 0.000 1.211 34 R HN -0.195 nan 8.270 nan 0.000 0.456 35 V N 1.383 121.352 119.914 0.092 0.000 2.577 35 V HA 0.488 4.614 4.120 0.010 0.000 0.303 35 V C 0.371 176.369 176.094 -0.160 0.000 1.042 35 V CA -0.950 61.368 62.300 0.030 0.000 0.872 35 V CB 1.911 33.777 31.823 0.071 0.000 0.998 35 V HN 0.951 nan 8.190 nan 0.000 0.423 36 G N 2.945 111.645 108.800 -0.166 0.000 2.527 36 G HA2 0.481 4.447 3.960 0.010 0.000 0.248 36 G HA3 0.481 4.447 3.960 0.010 0.000 0.248 36 G C -0.489 174.285 174.900 -0.210 0.000 1.231 36 G CA -0.238 44.695 45.100 -0.279 0.000 0.838 36 G HN 0.561 nan 8.290 nan 0.000 0.570 37 V N 1.599 121.368 119.914 -0.242 0.000 2.472 37 V HA 0.421 4.547 4.120 0.010 0.000 0.290 37 V C -0.188 175.852 176.094 -0.089 0.000 1.037 37 V CA -0.382 61.781 62.300 -0.229 0.000 0.908 37 V CB 1.670 33.234 31.823 -0.431 0.000 0.985 37 V HN 0.907 nan 8.190 nan 0.000 0.454 38 D N 2.125 122.511 120.400 -0.024 0.000 2.523 38 D HA 0.554 5.200 4.640 0.010 0.000 0.236 38 D C 1.219 177.640 176.300 0.203 0.000 1.094 38 D CA 0.166 54.233 54.000 0.112 0.000 0.942 38 D CB 2.107 43.013 40.800 0.177 0.000 1.447 38 D HN 0.495 nan 8.370 nan 0.000 0.479 39 G N -0.431 108.535 108.800 0.275 0.000 2.503 39 G HA2 -0.331 3.635 3.960 0.010 0.000 0.221 39 G HA3 -0.331 3.635 3.960 0.010 0.000 0.221 39 G C 1.385 176.443 174.900 0.262 0.000 1.131 39 G CA 1.994 47.279 45.100 0.308 0.000 0.756 39 G HN 0.635 nan 8.290 nan 0.000 0.572 40 T N -1.290 113.402 114.554 0.230 0.000 2.833 40 T HA -0.114 4.241 4.350 0.010 0.000 0.269 40 T C 1.808 176.621 174.700 0.189 0.000 1.054 40 T CA 1.794 64.009 62.100 0.192 0.000 1.135 40 T CB -0.290 68.670 68.868 0.152 0.000 0.869 40 T HN 0.264 nan 8.240 nan 0.000 0.466 41 D N 0.780 121.292 120.400 0.185 0.000 2.117 41 D HA -0.110 4.536 4.640 0.010 0.000 0.198 41 D C 2.151 178.520 176.300 0.115 0.000 0.982 41 D CA 1.211 55.296 54.000 0.142 0.000 0.828 41 D CB -0.359 40.530 40.800 0.148 0.000 0.967 41 D HN 0.535 nan 8.370 nan 0.000 0.464 42 H N 1.322 120.527 119.070 0.224 0.000 2.353 42 H HA -0.050 4.512 4.556 0.010 0.000 0.300 42 H C 2.005 177.409 175.328 0.127 0.000 1.090 42 H CA 0.975 57.129 56.048 0.176 0.000 1.327 42 H CB -0.008 29.850 29.762 0.160 0.000 1.383 42 H HN 0.364 nan 8.280 nan 0.000 0.508 43 E N 0.217 120.559 120.200 0.237 0.000 2.110 43 E HA -0.109 4.247 4.350 0.010 0.000 0.193 43 E C 2.455 179.147 176.600 0.154 0.000 0.988 43 E CA 1.065 57.561 56.400 0.161 0.000 0.804 43 E CB 0.049 29.830 29.700 0.135 0.000 0.745 43 E HN 0.115 nan 8.360 nan 0.000 0.458 44 V N 1.433 121.451 119.914 0.173 0.000 2.295 44 V HA -0.262 3.864 4.120 0.010 0.000 0.246 44 V C 2.222 178.474 176.094 0.265 0.000 1.049 44 V CA 1.650 64.083 62.300 0.221 0.000 1.024 44 V CB -0.410 31.521 31.823 0.180 0.000 0.648 44 V HN 0.285 nan 8.190 nan 0.000 0.447 45 I N 0.567 121.246 120.570 0.181 0.000 2.454 45 I HA -0.232 3.944 4.170 0.010 0.000 0.254 45 I C 2.550 178.760 176.117 0.156 0.000 1.156 45 I CA 1.289 62.683 61.300 0.156 0.000 1.433 45 I CB -0.551 37.481 38.000 0.053 0.000 1.082 45 I HN 0.295 nan 8.210 nan 0.000 0.432 46 A N 0.302 123.197 122.820 0.124 0.000 1.969 46 A HA 0.112 4.437 4.320 0.010 0.000 0.218 46 A C 1.922 179.490 177.584 -0.026 0.000 1.169 46 A CA 1.626 53.697 52.037 0.058 0.000 0.635 46 A CB -0.420 18.615 19.000 0.058 0.000 0.810 46 A HN 0.530 nan 8.150 nan 0.000 0.445 47 G N -2.811 105.935 108.800 -0.091 0.000 3.268 47 G HA2 0.181 4.147 3.960 0.010 0.000 0.220 47 G HA3 0.181 4.147 3.960 0.010 0.000 0.220 47 G C 0.476 175.170 174.900 -0.343 0.000 0.942 47 G CA 0.041 44.911 45.100 -0.383 0.000 0.918 47 G HN 1.105 nan 8.290 nan 0.000 0.658 48 G N 0.498 109.260 108.800 -0.064 0.000 3.209 48 G HA2 0.467 4.433 3.960 0.010 0.000 0.274 48 G HA3 0.467 4.433 3.960 0.010 0.000 0.274 48 G C 0.250 175.274 174.900 0.207 0.000 0.850 48 G CA -0.249 44.877 45.100 0.043 0.000 1.907 48 G HN 0.617 nan 8.290 nan 0.000 0.591 49 H N 1.085 120.104 119.070 -0.086 0.000 2.524 49 H HA 0.188 4.751 4.556 0.010 0.000 0.299 49 H C 1.962 177.063 175.328 -0.377 0.000 1.074 49 H CA -0.184 55.656 56.048 -0.347 0.000 1.115 49 H CB 1.136 30.484 29.762 -0.690 0.000 1.522 49 H HN 0.528 nan 8.280 nan 0.000 0.543 50 G N 0.025 108.814 108.800 -0.020 0.000 2.683 50 G HA2 -0.083 3.883 3.960 0.010 0.000 0.213 50 G HA3 -0.083 3.883 3.960 0.010 0.000 0.213 50 G C 1.642 176.561 174.900 0.033 0.000 1.142 50 G CA 0.413 45.496 45.100 -0.028 0.000 0.793 50 G HN 0.435 nan 8.290 nan 0.000 0.534 51 G N 0.137 109.017 108.800 0.132 0.000 2.985 51 G HA2 0.224 4.189 3.960 0.010 0.000 0.209 51 G HA3 0.224 4.189 3.960 0.010 0.000 0.209 51 G C 0.146 175.117 174.900 0.119 0.000 1.165 51 G CA -0.558 44.606 45.100 0.108 0.000 0.776 51 G HN 0.138 nan 8.290 nan 0.000 0.541 52 F N 1.395 121.253 119.950 -0.153 0.000 2.553 52 F HA 0.281 4.814 4.527 0.010 0.000 0.356 52 F C -1.586 174.023 175.800 -0.319 0.000 1.142 52 F CA -2.782 55.081 58.000 -0.229 0.000 1.322 52 F CB 0.348 39.246 39.000 -0.170 0.000 1.126 52 F HN -0.083 nan 8.300 nan 0.000 0.599 53 P HA 0.009 nan 4.420 nan 0.000 0.269 53 P C -0.637 176.532 177.300 -0.219 0.000 1.209 53 P CA -0.235 62.610 63.100 -0.425 0.000 0.776 53 P CB 0.312 31.634 31.700 -0.629 0.000 0.876 54 E N 1.476 121.564 120.200 -0.186 0.000 2.868 54 E HA 0.067 4.423 4.350 0.010 0.000 0.246 54 E C 1.108 177.675 176.600 -0.054 0.000 0.962 54 E CA 1.080 57.432 56.400 -0.080 0.000 0.955 54 E CB -0.653 29.025 29.700 -0.037 0.000 0.903 54 E HN 0.795 nan 8.360 nan 0.000 0.524 55 G N 3.515 112.301 108.800 -0.024 0.000 2.176 55 G HA2 -0.306 3.660 3.960 0.010 0.000 0.252 55 G HA3 -0.306 3.660 3.960 0.010 0.000 0.252 55 G C -0.147 174.757 174.900 0.008 0.000 1.024 55 G CA 0.240 45.339 45.100 -0.003 0.000 0.755 55 G HN 0.552 nan 8.290 nan 0.000 0.507 56 E N -0.294 119.909 120.200 0.004 0.000 2.256 56 E HA 0.328 4.683 4.350 0.010 0.000 0.267 56 E C 0.379 177.043 176.600 0.106 0.000 0.892 56 E CA -0.376 56.031 56.400 0.011 0.000 0.775 56 E CB 1.047 30.679 29.700 -0.113 0.000 1.207 56 E HN 0.252 nan 8.360 nan 0.000 0.420 57 D N 0.880 121.370 120.400 0.151 0.000 2.349 57 D HA -0.069 4.576 4.640 0.010 0.000 0.215 57 D C 0.390 176.897 176.300 0.345 0.000 1.016 57 D CA 0.720 54.864 54.000 0.240 0.000 0.870 57 D CB 0.178 41.100 40.800 0.204 0.000 0.917 57 D HN 0.525 nan 8.370 nan 0.000 0.524 58 H N -1.795 117.311 119.070 0.059 0.000 3.017 58 H HA 0.548 5.110 4.556 0.010 0.000 0.346 58 H C -1.928 172.969 175.328 -0.718 0.000 1.286 58 H CA -1.182 54.692 56.048 -0.289 0.000 1.120 58 H CB 1.300 30.971 29.762 -0.152 0.000 1.860 58 H HN -0.025 nan 8.280 nan 0.000 0.542 59 L N 2.118 122.725 121.223 -1.028 0.000 2.349 59 L HA 0.378 4.723 4.340 0.010 0.000 0.278 59 L C -0.981 175.794 176.870 -0.158 0.000 0.996 59 L CA -0.637 53.800 54.840 -0.671 0.000 0.825 59 L CB 1.486 42.979 42.059 -0.943 0.000 1.243 59 L HN 0.521 nan 8.230 nan 0.000 0.412 60 V N 6.341 126.325 119.914 0.117 0.000 2.529 60 V HA 0.105 4.231 4.120 0.010 0.000 0.292 60 V C 0.828 176.901 176.094 -0.034 0.000 1.028 60 V CA 0.004 62.309 62.300 0.008 0.000 1.074 60 V CB 0.457 32.240 31.823 -0.067 0.000 0.958 60 V HN 0.664 nan 8.190 nan 0.000 0.481 61 L N 3.866 125.082 121.223 -0.011 0.000 2.479 61 L HA 0.753 5.099 4.340 0.010 0.000 0.249 61 L C 0.855 177.753 176.870 0.047 0.000 1.178 61 L CA 0.183 55.045 54.840 0.037 0.000 0.811 61 L CB 0.546 42.669 42.059 0.106 0.000 1.187 61 L HN 0.911 nan 8.230 nan 0.000 0.480 62 G N 0.372 109.230 108.800 0.097 0.000 3.322 62 G HA2 -0.147 3.819 3.960 0.010 0.000 0.686 62 G HA3 -0.147 3.819 3.960 0.010 0.000 0.686 62 G C -0.230 174.742 174.900 0.121 0.000 1.015 62 G CA -0.034 45.116 45.100 0.083 0.000 0.826 62 G HN 1.073 nan 8.290 nan 0.000 0.538 63 H N 0.214 119.372 119.070 0.146 0.000 3.233 63 H HA 0.289 4.850 4.556 0.010 0.000 0.263 63 H C 0.096 175.613 175.328 0.314 0.000 1.168 63 H CA 0.398 56.600 56.048 0.257 0.000 1.159 63 H CB 0.990 30.844 29.762 0.153 0.000 1.593 63 H HN 0.562 nan 8.280 nan 0.000 0.580 64 E N 1.862 122.019 120.200 -0.071 0.000 2.400 64 E HA 0.584 4.940 4.350 0.010 0.000 0.232 64 E C -0.823 175.812 176.600 0.058 0.000 0.988 64 E CA -0.570 55.824 56.400 -0.011 0.000 0.823 64 E CB 1.478 31.126 29.700 -0.087 0.000 1.246 64 E HN 0.421 nan 8.360 nan 0.000 0.441 65 A N 1.906 124.717 122.820 -0.015 0.000 2.337 65 A HA 0.718 5.044 4.320 0.010 0.000 0.331 65 A C -0.891 176.692 177.584 -0.003 0.000 1.137 65 A CA -0.714 51.277 52.037 -0.078 0.000 0.807 65 A CB 1.875 20.617 19.000 -0.429 0.000 1.250 65 A HN 0.344 nan 8.150 nan 0.000 0.468 66 V N 0.764 120.718 119.914 0.067 0.000 2.709 66 V HA 0.883 5.009 4.120 0.010 0.000 0.308 66 V C 0.131 176.279 176.094 0.090 0.000 1.062 66 V CA 0.644 62.984 62.300 0.067 0.000 0.901 66 V CB 1.903 33.756 31.823 0.050 0.000 1.003 66 V HN 1.665 nan 8.190 nan 0.000 0.425 67 G N 3.105 111.949 108.800 0.072 0.000 2.727 67 G HA2 0.631 4.596 3.960 0.010 0.000 0.289 67 G HA3 0.631 4.596 3.960 0.010 0.000 0.289 67 G C -1.792 173.089 174.900 -0.032 0.000 1.418 67 G CA -0.255 44.859 45.100 0.024 0.000 0.818 67 G HN 1.151 nan 8.290 nan 0.000 0.486 68 V N 0.381 120.253 119.914 -0.071 0.000 2.495 68 V HA 0.574 4.700 4.120 0.010 0.000 0.298 68 V C -0.152 175.891 176.094 -0.085 0.000 1.031 68 V CA -0.654 61.609 62.300 -0.062 0.000 0.871 68 V CB 1.478 33.277 31.823 -0.039 0.000 0.988 68 V HN 0.639 nan 8.190 nan 0.000 0.432 69 V N 7.699 127.571 119.914 -0.071 0.000 2.485 69 V HA 0.075 4.201 4.120 0.010 0.000 0.287 69 V C 1.138 177.212 176.094 -0.033 0.000 1.022 69 V CA 0.987 63.246 62.300 -0.068 0.000 1.067 69 V CB 1.059 32.851 31.823 -0.051 0.000 0.967 69 V HN 0.941 nan 8.190 nan 0.000 0.479 70 V N 0.267 120.172 119.914 -0.015 0.000 3.570 70 V HA 0.414 4.540 4.120 0.010 0.000 0.257 70 V C 0.379 176.477 176.094 0.007 0.000 1.272 70 V CA 0.471 62.785 62.300 0.023 0.000 1.079 70 V CB 0.695 32.580 31.823 0.102 0.000 0.829 70 V HN 0.754 nan 8.190 nan 0.000 0.454 71 D N 1.476 121.870 120.400 -0.010 0.000 2.402 71 D HA 0.415 5.061 4.640 0.010 0.000 0.252 71 D C -2.187 174.099 176.300 -0.023 0.000 1.294 71 D CA -1.834 52.155 54.000 -0.018 0.000 0.948 71 D CB 2.303 43.087 40.800 -0.026 0.000 1.202 71 D HN 0.107 nan 8.370 nan 0.000 0.561 72 P HA -0.061 nan 4.420 nan 0.000 0.234 72 P C 0.587 177.877 177.300 -0.017 0.000 1.167 72 P CA 0.277 63.365 63.100 -0.020 0.000 0.763 72 P CB 0.265 31.954 31.700 -0.018 0.000 0.835 73 N N 1.534 120.225 118.700 -0.015 0.000 1.170 73 N HA -0.218 4.528 4.740 0.010 0.000 0.121 73 N C 0.066 175.570 175.510 -0.011 0.000 0.786 73 N CA 2.351 55.394 53.050 -0.012 0.000 0.876 73 N CB -1.658 36.824 38.487 -0.009 0.000 1.094 73 N HN 0.167 nan 8.380 nan 0.000 0.586 74 D N -0.369 120.026 120.400 -0.008 0.000 2.395 74 D HA 0.148 4.794 4.640 0.010 0.000 0.226 74 D C 0.580 176.874 176.300 -0.011 0.000 1.146 74 D CA 0.554 54.549 54.000 -0.008 0.000 0.830 74 D CB -1.042 39.755 40.800 -0.006 0.000 0.958 74 D HN 0.675 nan 8.370 nan 0.000 0.501 75 T N -3.142 111.404 114.554 -0.013 0.000 2.884 75 T HA 0.331 4.687 4.350 0.010 0.000 0.277 75 T C 0.785 175.475 174.700 -0.018 0.000 0.976 75 T CA -0.680 61.410 62.100 -0.017 0.000 0.956 75 T CB 1.665 70.522 68.868 -0.019 0.000 1.113 75 T HN -0.074 nan 8.240 nan 0.000 0.554 76 E N -0.299 119.888 120.200 -0.022 0.000 2.465 76 E HA 0.243 4.599 4.350 0.010 0.000 0.191 76 E C 0.095 176.683 176.600 -0.021 0.000 1.053 76 E CA -0.213 56.175 56.400 -0.020 0.000 0.869 76 E CB -0.086 29.601 29.700 -0.022 0.000 0.977 76 E HN 0.476 nan 8.360 nan 0.000 0.483 77 L N 1.115 122.325 121.223 -0.023 0.000 2.466 77 L HA 0.176 4.522 4.340 0.010 0.000 0.257 77 L C 0.529 177.387 176.870 -0.020 0.000 1.189 77 L CA 0.197 55.023 54.840 -0.023 0.000 0.813 77 L CB 0.502 42.545 42.059 -0.026 0.000 1.118 77 L HN -0.034 nan 8.230 nan 0.000 0.471 78 E N -0.045 120.144 120.200 -0.020 0.000 2.244 78 E HA 0.237 4.593 4.350 0.010 0.000 0.266 78 E C -1.085 175.504 176.600 -0.018 0.000 0.914 78 E CA -0.846 55.544 56.400 -0.017 0.000 0.794 78 E CB 1.987 31.678 29.700 -0.014 0.000 1.210 78 E HN 0.437 nan 8.360 nan 0.000 0.414 79 E N 0.141 120.332 120.200 -0.014 0.000 2.414 79 E HA 0.101 4.457 4.350 0.010 0.000 0.263 79 E C 0.525 177.118 176.600 -0.012 0.000 1.000 79 E CA 1.030 57.423 56.400 -0.012 0.000 0.914 79 E CB 0.263 29.959 29.700 -0.007 0.000 0.948 79 E HN 0.763 nan 8.360 nan 0.000 0.444 80 G N 4.024 112.816 108.800 -0.014 0.000 2.213 80 G HA2 -0.216 3.750 3.960 0.010 0.000 0.236 80 G HA3 -0.216 3.750 3.960 0.010 0.000 0.236 80 G C -0.200 174.689 174.900 -0.019 0.000 0.991 80 G CA 0.027 45.120 45.100 -0.013 0.000 0.629 80 G HN 0.640 nan 8.290 nan 0.000 0.517 81 D N 1.510 121.897 120.400 -0.023 0.000 2.458 81 D HA 0.325 4.971 4.640 0.010 0.000 0.243 81 D C 1.076 177.358 176.300 -0.030 0.000 1.146 81 D CA 0.107 54.092 54.000 -0.026 0.000 0.877 81 D CB 0.532 41.315 40.800 -0.027 0.000 1.176 81 D HN 0.196 nan 8.370 nan 0.000 0.461 82 I N 3.495 124.047 120.570 -0.030 0.000 2.352 82 I HA 0.132 4.308 4.170 0.010 0.000 0.290 82 I C 0.538 176.638 176.117 -0.028 0.000 1.036 82 I CA -0.544 60.737 61.300 -0.032 0.000 1.336 82 I CB 0.271 38.247 38.000 -0.039 0.000 1.407 82 I HN 0.042 nan 8.210 nan 0.000 0.497 83 V N 5.118 125.021 119.914 -0.018 0.000 2.962 83 V HA 0.758 4.884 4.120 0.010 0.000 0.313 83 V C -0.538 175.569 176.094 0.022 0.000 1.099 83 V CA -0.773 61.525 62.300 -0.004 0.000 0.971 83 V CB 2.249 34.067 31.823 -0.008 0.000 1.028 83 V HN 0.318 nan 8.190 nan 0.000 0.430 84 V N 4.323 124.253 119.914 0.027 0.000 2.448 84 V HA 0.555 4.681 4.120 0.010 0.000 0.295 84 V C -2.328 173.752 176.094 -0.023 0.000 1.025 84 V CA -1.661 60.667 62.300 0.046 0.000 0.859 84 V CB 2.178 34.094 31.823 0.156 0.000 0.988 84 V HN 0.941 nan 8.190 nan 0.000 0.431 85 P HA 0.226 nan 4.420 nan 0.000 0.279 85 P C 0.021 177.217 177.300 -0.174 0.000 1.239 85 P CA -0.040 62.967 63.100 -0.156 0.000 0.789 85 P CB 0.886 32.317 31.700 -0.449 0.000 0.933 86 T N -0.792 113.608 114.554 -0.257 0.000 2.748 86 T HA 0.128 4.484 4.350 0.010 0.000 0.304 86 T C 1.324 176.105 174.700 0.135 0.000 1.041 86 T CA -0.439 61.523 62.100 -0.231 0.000 1.033 86 T CB -0.025 68.719 68.868 -0.207 0.000 0.995 86 T HN 0.124 nan 8.240 nan 0.000 0.536 87 V N 0.110 120.157 119.914 0.223 0.000 2.795 87 V HA 0.175 4.301 4.120 0.010 0.000 0.243 87 V C 1.572 177.747 176.094 0.134 0.000 1.069 87 V CA 0.744 63.190 62.300 0.243 0.000 1.089 87 V CB -0.579 31.385 31.823 0.235 0.000 0.756 87 V HN 0.720 nan 8.190 nan 0.000 0.471 88 R N 1.423 121.970 120.500 0.079 0.000 2.340 88 R HA 0.462 4.808 4.340 0.010 0.000 0.300 88 R C -0.351 176.018 176.300 0.115 0.000 1.069 88 R CA -0.262 55.907 56.100 0.115 0.000 0.984 88 R CB 0.744 31.053 30.300 0.015 0.000 1.003 88 R HN 0.230 nan 8.270 nan 0.000 0.459 89 R N 2.763 123.385 120.500 0.203 0.000 2.854 89 R HA 0.431 4.776 4.340 0.010 0.000 0.271 89 R C -2.589 173.531 176.300 -0.300 0.000 0.994 89 R CA -2.751 53.345 56.100 -0.008 0.000 0.945 89 R CB 1.139 31.456 30.300 0.028 0.000 1.194 89 R HN 0.389 nan 8.270 nan 0.000 0.476 90 P HA 0.017 nan 4.420 nan 0.000 0.266 90 P C -2.138 174.707 177.300 -0.759 0.000 1.193 90 P CA -0.518 61.908 63.100 -1.123 0.000 0.770 90 P CB 0.002 31.236 31.700 -0.776 0.000 0.836 91 P HA 0.062 nan 4.420 nan 0.000 0.289 91 P C 0.371 177.217 177.300 -0.757 0.000 1.299 91 P CA -0.135 62.177 63.100 -1.313 0.000 0.766 91 P CB 0.466 31.693 31.700 -0.788 0.000 1.226 92 A N 0.762 123.270 122.820 -0.519 0.000 1.873 92 A HA -0.214 4.112 4.320 0.010 0.000 0.218 92 A C 2.210 179.737 177.584 -0.096 0.000 1.193 92 A CA 3.013 55.006 52.037 -0.073 0.000 0.629 92 A CB -2.162 16.889 19.000 0.085 0.000 0.826 92 A HN 0.655 nan 8.150 nan 0.000 0.447 93 S N -1.211 114.419 115.700 -0.116 0.000 2.493 93 S HA 0.327 4.802 4.470 0.010 0.000 0.243 93 S C 1.298 175.845 174.600 -0.088 0.000 0.991 93 S CA 1.135 59.287 58.200 -0.080 0.000 0.957 93 S CB -1.101 62.060 63.200 -0.066 0.000 0.756 93 S HN 2.145 nan 8.310 nan 0.000 0.521 94 G N 0.086 108.801 108.800 -0.141 0.000 2.500 94 G HA2 -0.071 3.895 3.960 0.010 0.000 0.209 94 G HA3 -0.071 3.895 3.960 0.010 0.000 0.209 94 G C -0.247 174.554 174.900 -0.164 0.000 1.283 94 G CA -0.441 44.577 45.100 -0.136 0.000 0.960 94 G HN 0.509 nan 8.290 nan 0.000 0.528 95 T N 0.553 115.038 114.554 -0.115 0.000 2.795 95 T HA 0.484 4.840 4.350 0.010 0.000 0.314 95 T C 0.631 175.348 174.700 0.029 0.000 1.069 95 T CA 1.244 63.302 62.100 -0.069 0.000 1.071 95 T CB -0.059 68.812 68.868 0.007 0.000 0.988 95 T HN 1.561 nan 8.240 nan 0.000 0.543 96 N N -0.323 118.473 118.700 0.160 0.000 3.204 96 N HA 0.241 4.987 4.740 0.010 0.000 0.285 96 N C 0.633 176.227 175.510 0.141 0.000 1.536 96 N CA -0.389 52.757 53.050 0.160 0.000 0.832 96 N CB 0.397 39.016 38.487 0.220 0.000 1.645 96 N HN 0.623 nan 8.380 nan 0.000 0.586 97 E N -0.770 119.418 120.200 -0.020 0.000 2.118 97 E HA -0.289 4.067 4.350 0.010 0.000 0.195 97 E C 0.739 177.219 176.600 -0.200 0.000 0.992 97 E CA 1.414 57.712 56.400 -0.171 0.000 0.804 97 E CB -0.680 28.813 29.700 -0.345 0.000 0.741 97 E HN 0.616 nan 8.360 nan 0.000 0.458 98 Y N -0.008 120.319 120.300 0.044 0.000 2.163 98 Y HA -0.101 4.455 4.550 0.010 0.000 0.288 98 Y C 2.085 177.883 175.900 -0.170 0.000 1.136 98 Y CA 1.172 59.219 58.100 -0.089 0.000 1.147 98 Y CB -0.373 37.989 38.460 -0.163 0.000 0.987 98 Y HN -0.019 nan 8.280 nan 0.000 0.509 99 F N 0.155 120.199 119.950 0.157 0.000 2.146 99 F HA -0.156 4.376 4.527 0.010 0.000 0.298 99 F C 2.263 178.121 175.800 0.097 0.000 1.096 99 F CA 1.124 59.198 58.000 0.124 0.000 1.275 99 F CB -0.298 38.783 39.000 0.136 0.000 1.008 99 F HN -0.022 nan 8.300 nan 0.000 0.480 100 E N 0.302 120.631 120.200 0.214 0.000 2.110 100 E HA -0.128 4.228 4.350 0.010 0.000 0.193 100 E C 1.916 178.556 176.600 0.068 0.000 0.988 100 E CA 0.987 57.457 56.400 0.116 0.000 0.804 100 E CB -0.364 29.374 29.700 0.065 0.000 0.745 100 E HN 0.388 nan 8.360 nan 0.000 0.458 101 R N 1.053 121.573 120.500 0.034 0.000 2.335 101 R HA -0.007 4.339 4.340 0.010 0.000 0.223 101 R C -0.408 175.910 176.300 0.030 0.000 0.940 101 R CA 0.095 56.204 56.100 0.015 0.000 1.086 101 R CB 0.119 30.407 30.300 -0.020 0.000 1.073 101 R HN 0.046 nan 8.270 nan 0.000 0.504 102 D N 1.689 122.118 120.400 0.047 0.000 2.723 102 D HA -0.183 4.463 4.640 0.010 0.000 0.236 102 D C -0.239 176.025 176.300 -0.061 0.000 1.138 102 D CA 1.231 55.267 54.000 0.061 0.000 0.676 102 D CB -1.130 39.757 40.800 0.144 0.000 1.069 102 D HN 0.587 nan 8.370 nan 0.000 0.430 103 Q N -2.191 117.514 119.800 -0.158 0.000 2.805 103 Q HA 0.297 4.643 4.340 0.010 0.000 0.360 103 Q C -2.392 173.431 176.000 -0.295 0.000 0.832 103 Q CA -1.085 54.611 55.803 -0.179 0.000 1.020 103 Q CB 1.306 30.054 28.738 0.018 0.000 1.444 103 Q HN -0.039 nan 8.270 nan 0.000 0.391 104 P HA -0.193 nan 4.420 nan 0.000 0.226 104 P C 0.676 177.633 177.300 -0.571 0.000 1.153 104 P CA 1.184 63.759 63.100 -0.875 0.000 0.777 104 P CB 0.127 30.947 31.700 -1.468 0.000 0.794 105 D N -0.758 119.412 120.400 -0.382 0.000 2.309 105 D HA -0.135 4.511 4.640 0.010 0.000 0.212 105 D C 1.243 177.384 176.300 -0.265 0.000 0.968 105 D CA 0.976 54.825 54.000 -0.252 0.000 0.882 105 D CB -0.342 40.430 40.800 -0.047 0.000 0.918 105 D HN 0.137 nan 8.370 nan 0.000 0.503 106 M N 0.476 119.929 119.600 -0.245 0.000 2.371 106 M HA 0.283 4.769 4.480 0.010 0.000 0.246 106 M C 0.843 176.820 176.300 -0.538 0.000 1.103 106 M CA -0.520 54.645 55.300 -0.225 0.000 1.010 106 M CB -0.130 32.469 32.600 -0.003 0.000 1.457 106 M HN -0.055 nan 8.290 nan 0.000 0.486 107 A N 3.788 126.173 122.820 -0.725 0.000 2.520 107 A HA 0.374 4.700 4.320 0.010 0.000 0.245 107 A C -1.981 175.370 177.584 -0.388 0.000 1.072 107 A CA -0.628 50.842 52.037 -0.944 0.000 0.761 107 A CB -0.698 18.078 19.000 -0.374 0.000 1.004 107 A HN 0.143 nan 8.150 nan 0.000 0.499 108 P HA 0.193 nan 4.420 nan 0.000 0.282 108 P C -0.462 176.914 177.300 0.126 0.000 1.287 108 P CA -0.554 62.524 63.100 -0.038 0.000 0.792 108 P CB 0.322 31.990 31.700 -0.054 0.000 1.163 109 D N -1.168 119.285 120.400 0.089 0.000 2.583 109 D HA 0.190 4.836 4.640 0.010 0.000 0.232 109 D C 1.473 177.690 176.300 -0.138 0.000 1.128 109 D CA 2.219 56.206 54.000 -0.021 0.000 0.859 109 D CB -0.466 40.331 40.800 -0.004 0.000 1.169 109 D HN 0.714 nan 8.370 nan 0.000 0.481 110 G N 3.291 111.899 108.800 -0.320 0.000 2.205 110 G HA2 -0.308 3.658 3.960 0.010 0.000 0.261 110 G HA3 -0.308 3.658 3.960 0.010 0.000 0.261 110 G C 0.882 175.637 174.900 -0.241 0.000 0.980 110 G CA 0.504 45.461 45.100 -0.239 0.000 0.632 110 G HN 0.545 nan 8.290 nan 0.000 0.533 111 M N -0.012 119.461 119.600 -0.212 0.000 2.549 111 M HA 0.437 4.923 4.480 0.010 0.000 0.273 111 M C 0.036 176.427 176.300 0.152 0.000 1.213 111 M CA -0.038 55.255 55.300 -0.013 0.000 0.976 111 M CB 0.188 32.858 32.600 0.118 0.000 1.457 111 M HN 0.536 nan 8.290 nan 0.000 0.485 112 Y N -3.649 116.654 120.300 0.006 0.000 2.641 112 Y HA 0.648 5.204 4.550 0.009 0.000 0.333 112 Y C -1.748 174.156 175.900 0.007 0.000 1.174 112 Y CA -2.159 55.991 58.100 0.083 0.000 1.057 112 Y CB 0.614 39.207 38.460 0.221 0.000 1.322 112 Y HN -0.179 nan 8.280 nan 0.000 0.457 113 F N 1.045 121.120 119.950 0.208 0.000 2.470 113 F HA 0.621 5.154 4.527 0.009 0.000 0.329 113 F C -0.204 175.755 175.800 0.265 0.000 1.072 113 F CA -1.571 56.506 58.000 0.128 0.000 0.989 113 F CB 2.035 41.033 39.000 -0.004 0.000 1.193 113 F HN 0.563 nan 8.300 nan 0.000 0.481 114 E N 1.507 121.938 120.200 0.385 0.000 2.185 114 E HA 0.320 4.676 4.350 0.010 0.000 0.261 114 E C -0.700 175.931 176.600 0.052 0.000 0.879 114 E CA -0.862 55.659 56.400 0.201 0.000 0.756 114 E CB 1.522 31.318 29.700 0.160 0.000 1.152 114 E HN 0.370 nan 8.360 nan 0.000 0.416 115 R N 1.262 121.757 120.500 -0.008 0.000 2.484 115 R HA 0.118 4.464 4.340 0.010 0.000 0.293 115 R C 0.932 177.114 176.300 -0.197 0.000 1.023 115 R CA 0.923 56.905 56.100 -0.197 0.000 1.037 115 R CB 0.273 30.324 30.300 -0.415 0.000 0.951 115 R HN 0.954 nan 8.270 nan 0.000 0.418 116 G N 2.539 111.221 108.800 -0.197 0.000 2.159 116 G HA2 -0.271 3.695 3.960 0.010 0.000 0.256 116 G HA3 -0.271 3.695 3.960 0.010 0.000 0.256 116 G C 0.518 175.411 174.900 -0.013 0.000 0.977 116 G CA 0.358 45.404 45.100 -0.091 0.000 0.652 116 G HN 0.641 nan 8.290 nan 0.000 0.531 117 I N -2.047 118.501 120.570 -0.037 0.000 3.814 117 I HA 0.436 4.612 4.170 0.010 0.000 0.264 117 I C 0.291 176.412 176.117 0.007 0.000 1.145 117 I CA 0.331 61.632 61.300 0.001 0.000 1.375 117 I CB 1.253 39.242 38.000 -0.018 0.000 1.638 117 I HN 0.210 nan 8.210 nan 0.000 0.432 118 V N 1.098 121.007 119.914 -0.008 0.000 2.655 118 V HA 0.628 4.753 4.120 0.010 0.000 0.301 118 V C 0.349 176.339 176.094 -0.175 0.000 1.082 118 V CA 0.400 62.681 62.300 -0.031 0.000 0.899 118 V CB 1.057 32.908 31.823 0.048 0.000 1.014 118 V HN 0.660 nan 8.190 nan 0.000 0.429 119 G N 4.604 113.158 108.800 -0.410 0.000 2.205 119 G HA2 0.127 4.092 3.960 0.010 0.000 0.261 119 G HA3 0.127 4.092 3.960 0.010 0.000 0.261 119 G C 0.396 174.586 174.900 -1.184 0.000 0.980 119 G CA 0.278 44.733 45.100 -1.076 0.000 0.632 119 G HN 2.350 nan 8.290 nan 0.000 0.533 120 A N -0.248 122.182 122.820 -0.649 0.000 2.517 120 A HA 0.661 4.987 4.320 0.010 0.000 0.297 120 A C -0.138 177.200 177.584 -0.409 0.000 1.050 120 A CA -0.581 51.156 52.037 -0.499 0.000 0.694 120 A CB 0.803 19.657 19.000 -0.244 0.000 1.277 120 A HN 0.489 nan 8.150 nan 0.000 0.400 121 H N 0.851 119.754 119.070 -0.279 0.000 3.016 121 H HA 0.211 4.772 4.556 0.010 0.000 0.345 121 H C 1.288 176.406 175.328 -0.350 0.000 1.066 121 H CA 1.607 57.489 56.048 -0.277 0.000 1.390 121 H CB 0.683 30.322 29.762 -0.204 0.000 1.344 121 H HN 0.910 nan 8.280 nan 0.000 0.605 122 G N 0.754 109.424 108.800 -0.217 0.000 2.546 122 G HA2 0.083 4.049 3.960 0.010 0.000 0.239 122 G HA3 0.083 4.049 3.960 0.010 0.000 0.239 122 G C -0.245 174.303 174.900 -0.588 0.000 1.476 122 G CA -0.226 44.582 45.100 -0.487 0.000 1.064 122 G HN 0.612 nan 8.290 nan 0.000 0.561 123 Y N -1.004 119.174 120.300 -0.204 0.000 2.481 123 Y HA 0.358 4.914 4.550 0.010 0.000 0.247 123 Y C 1.907 177.594 175.900 -0.355 0.000 1.151 123 Y CA -0.298 57.567 58.100 -0.391 0.000 1.238 123 Y CB 0.266 38.393 38.460 -0.556 0.000 1.179 123 Y HN 0.084 nan 8.280 nan 0.000 0.524 124 M N 1.840 121.357 119.600 -0.139 0.000 3.759 124 M HA 0.119 4.605 4.480 0.010 0.000 0.190 124 M C -0.172 175.960 176.300 -0.280 0.000 1.478 124 M CA 0.143 55.316 55.300 -0.212 0.000 1.691 124 M CB -0.644 32.057 32.600 0.169 0.000 1.113 124 M HN 0.121 nan 8.290 nan 0.000 0.542 125 S N -2.339 113.062 115.700 -0.499 0.000 2.599 125 S HA 0.412 4.888 4.470 0.010 0.000 0.287 125 S C 0.476 174.845 174.600 -0.385 0.000 1.105 125 S CA -1.086 56.972 58.200 -0.236 0.000 0.899 125 S CB 1.673 64.855 63.200 -0.031 0.000 1.100 125 S HN 0.469 nan 8.310 nan 0.000 0.482 126 E N -0.160 120.010 120.200 -0.050 0.000 2.160 126 E HA -0.008 4.348 4.350 0.010 0.000 0.195 126 E C -0.686 175.617 176.600 -0.495 0.000 0.991 126 E CA 1.377 57.697 56.400 -0.134 0.000 0.810 126 E CB -0.083 29.651 29.700 0.057 0.000 0.742 126 E HN 0.578 nan 8.360 nan 0.000 0.466 127 F N -0.782 119.177 119.950 0.017 0.000 2.588 127 F HA 0.418 4.951 4.527 0.010 0.000 0.310 127 F C -0.424 175.450 175.800 0.124 0.000 1.082 127 F CA -1.447 56.554 58.000 0.002 0.000 0.929 127 F CB 1.670 40.655 39.000 -0.025 0.000 1.254 127 F HN -0.190 nan 8.300 nan 0.000 0.455 128 F N -1.044 119.011 119.950 0.176 0.000 2.662 128 F HA 0.884 5.417 4.527 0.010 0.000 0.312 128 F C -0.874 175.018 175.800 0.154 0.000 1.113 128 F CA -1.082 57.014 58.000 0.159 0.000 0.951 128 F CB 1.422 40.544 39.000 0.203 0.000 1.344 128 F HN 0.473 nan 8.300 nan 0.000 0.462 129 T N -1.048 113.705 114.554 0.331 0.000 2.942 129 T HA 0.865 5.221 4.350 0.010 0.000 0.289 129 T C -0.815 174.115 174.700 0.382 0.000 1.044 129 T CA -0.799 61.424 62.100 0.206 0.000 1.023 129 T CB 1.600 70.552 68.868 0.140 0.000 1.123 129 T HN 0.878 nan 8.240 nan 0.000 0.512 130 S N 1.385 117.248 115.700 0.272 0.000 2.558 130 S HA 0.534 5.010 4.470 0.010 0.000 0.277 130 S C -3.051 171.677 174.600 0.213 0.000 1.143 130 S CA -0.910 57.479 58.200 0.315 0.000 0.865 130 S CB 1.774 65.229 63.200 0.426 0.000 1.102 130 S HN 0.643 nan 8.310 nan 0.000 0.454 131 P HA 0.050 nan 4.420 nan 0.000 0.265 131 P C 0.818 178.139 177.300 0.034 0.000 1.187 131 P CA 0.152 63.317 63.100 0.108 0.000 0.766 131 P CB 0.259 32.019 31.700 0.100 0.000 0.820 132 E N 4.951 125.136 120.200 -0.025 0.000 2.209 132 E HA -0.274 4.081 4.350 0.010 0.000 0.196 132 E C 1.227 177.761 176.600 -0.110 0.000 0.993 132 E CA 1.191 57.563 56.400 -0.047 0.000 0.819 132 E CB -0.438 29.235 29.700 -0.045 0.000 0.745 132 E HN 0.503 nan 8.360 nan 0.000 0.477 133 K N 0.018 120.279 120.400 -0.232 0.000 2.362 133 K HA -0.143 4.182 4.320 0.010 0.000 0.200 133 K C 0.632 177.001 176.600 -0.385 0.000 1.046 133 K CA 1.080 57.155 56.287 -0.354 0.000 0.952 133 K CB -0.149 32.063 32.500 -0.480 0.000 0.753 133 K HN 0.221 nan 8.250 nan 0.000 0.466 134 Y N 1.247 121.551 120.300 0.007 0.000 2.485 134 Y HA 0.362 4.918 4.550 0.010 0.000 0.260 134 Y C 0.193 176.038 175.900 -0.091 0.000 1.173 134 Y CA -0.670 57.409 58.100 -0.035 0.000 1.252 134 Y CB 0.363 38.872 38.460 0.082 0.000 1.123 134 Y HN -0.119 nan 8.280 nan 0.000 0.524 135 L N 1.001 122.240 121.223 0.026 0.000 2.280 135 L HA 0.491 4.837 4.340 0.010 0.000 0.287 135 L C -0.686 176.147 176.870 -0.061 0.000 1.023 135 L CA -0.814 54.025 54.840 -0.003 0.000 0.819 135 L CB 1.485 43.559 42.059 0.026 0.000 1.212 135 L HN -0.273 nan 8.230 nan 0.000 0.420 136 V N 4.149 124.013 119.914 -0.083 0.000 2.350 136 V HA 0.358 4.484 4.120 0.010 0.000 0.276 136 V C 0.430 176.511 176.094 -0.022 0.000 1.028 136 V CA -0.713 61.547 62.300 -0.067 0.000 0.860 136 V CB 1.291 33.071 31.823 -0.073 0.000 0.990 136 V HN 0.694 nan 8.190 nan 0.000 0.453 137 R N 4.700 125.186 120.500 -0.024 0.000 2.590 137 R HA 0.551 4.897 4.340 0.010 0.000 0.274 137 R C -0.153 176.137 176.300 -0.017 0.000 1.061 137 R CA 0.004 56.091 56.100 -0.021 0.000 1.081 137 R CB 0.655 30.941 30.300 -0.023 0.000 0.984 137 R HN 0.835 nan 8.270 nan 0.000 0.448 138 I N -0.821 119.731 120.570 -0.030 0.000 3.042 138 I HA 0.597 4.773 4.170 0.010 0.000 0.310 138 I C -2.596 173.485 176.117 -0.059 0.000 1.117 138 I CA -3.422 57.848 61.300 -0.049 0.000 1.003 138 I CB 2.335 40.285 38.000 -0.083 0.000 1.228 138 I HN 0.313 nan 8.210 nan 0.000 0.443 139 P HA 0.171 nan 4.420 nan 0.000 0.268 139 P C 0.178 177.435 177.300 -0.071 0.000 1.205 139 P CA -0.147 62.919 63.100 -0.057 0.000 0.771 139 P CB 0.715 32.385 31.700 -0.050 0.000 0.858 140 R N 2.426 122.899 120.500 -0.045 0.000 2.105 140 R HA -0.159 4.187 4.340 0.010 0.000 0.239 140 R C 1.751 178.024 176.300 -0.046 0.000 1.135 140 R CA 2.208 58.284 56.100 -0.040 0.000 0.967 140 R CB -0.526 29.760 30.300 -0.023 0.000 0.861 140 R HN 0.592 nan 8.270 nan 0.000 0.442 141 S N -0.367 115.310 115.700 -0.037 0.000 2.547 141 S HA -0.091 4.385 4.470 0.010 0.000 0.235 141 S C 1.307 175.867 174.600 -0.066 0.000 0.980 141 S CA 0.613 58.799 58.200 -0.025 0.000 0.941 141 S CB 0.092 63.297 63.200 0.009 0.000 0.763 141 S HN 0.476 nan 8.310 nan 0.000 0.532 142 Q N 0.089 119.792 119.800 -0.162 0.000 2.360 142 Q HA 0.391 4.736 4.340 0.010 0.000 0.202 142 Q C 2.103 177.940 176.000 -0.272 0.000 0.915 142 Q CA 0.337 55.918 55.803 -0.371 0.000 0.943 142 Q CB -0.051 28.325 28.738 -0.603 0.000 1.064 142 Q HN 0.731 nan 8.270 nan 0.000 0.511 143 A N 1.622 124.361 122.820 -0.135 0.000 1.908 143 A HA -0.271 4.054 4.320 0.010 0.000 0.218 143 A C 1.953 179.513 177.584 -0.041 0.000 1.181 143 A CA 1.709 53.702 52.037 -0.073 0.000 0.627 143 A CB -0.357 18.624 19.000 -0.032 0.000 0.818 143 A HN 0.463 nan 8.150 nan 0.000 0.445 144 E N -0.330 119.853 120.200 -0.028 0.000 2.085 144 E HA -0.129 4.227 4.350 0.010 0.000 0.194 144 E C 0.900 177.509 176.600 0.014 0.000 0.994 144 E CA 1.149 57.566 56.400 0.028 0.000 0.801 144 E CB -0.128 29.597 29.700 0.040 0.000 0.743 144 E HN 0.585 nan 8.360 nan 0.000 0.453 145 L N 0.040 121.179 121.223 -0.141 0.000 3.017 145 L HA 0.333 4.679 4.340 0.010 0.000 0.255 145 L C 1.611 178.090 176.870 -0.653 0.000 1.247 145 L CA -0.028 54.542 54.840 -0.450 0.000 1.038 145 L CB 0.968 42.954 42.059 -0.123 0.000 1.380 145 L HN 0.168 nan 8.230 nan 0.000 0.548 146 G N 0.734 109.295 108.800 -0.399 0.000 2.509 146 G HA2 -0.265 3.701 3.960 0.010 0.000 0.218 146 G HA3 -0.265 3.701 3.960 0.010 0.000 0.218 146 G C 1.268 176.051 174.900 -0.195 0.000 1.124 146 G CA 0.326 45.246 45.100 -0.300 0.000 0.776 146 G HN 0.532 nan 8.290 nan 0.000 0.547 147 F N 0.046 119.982 119.950 -0.023 0.000 2.494 147 F HA 0.227 4.760 4.527 0.009 0.000 0.298 147 F C 1.787 177.584 175.800 -0.004 0.000 1.106 147 F CA 0.166 58.158 58.000 -0.014 0.000 1.452 147 F CB -0.359 38.635 39.000 -0.011 0.000 1.085 147 F HN 0.046 nan 8.300 nan 0.000 0.569 148 L N -0.013 120.992 121.223 -0.364 0.000 2.492 148 L HA -0.033 4.313 4.340 0.010 0.000 0.223 148 L C 2.263 179.104 176.870 -0.049 0.000 1.132 148 L CA -0.101 54.655 54.840 -0.139 0.000 0.850 148 L CB -0.389 41.588 42.059 -0.136 0.000 0.966 148 L HN 0.179 nan 8.230 nan 0.000 0.454 149 I N -0.005 120.512 120.570 -0.088 0.000 2.252 149 I HA -0.232 3.943 4.170 0.010 0.000 0.245 149 I C 2.624 178.613 176.117 -0.214 0.000 1.102 149 I CA 1.297 62.538 61.300 -0.097 0.000 1.385 149 I CB -0.890 37.074 38.000 -0.060 0.000 1.064 149 I HN 0.355 nan 8.210 nan 0.000 0.414 150 E N 1.568 121.675 120.200 -0.156 0.000 2.023 150 E HA -0.201 4.154 4.350 0.010 0.000 0.196 150 E C -0.537 175.955 176.600 -0.181 0.000 1.003 150 E CA 1.957 58.197 56.400 -0.266 0.000 0.809 150 E CB -1.157 28.604 29.700 0.101 0.000 0.755 150 E HN 0.255 nan 8.360 nan 0.000 0.449 151 P HA -0.106 nan 4.420 nan 0.000 0.217 151 P C 1.865 179.154 177.300 -0.018 0.000 1.150 151 P CA 1.095 64.207 63.100 0.019 0.000 0.832 151 P CB -0.236 31.510 31.700 0.076 0.000 0.787 152 I N 0.875 121.421 120.570 -0.040 0.000 2.208 152 I HA -0.272 3.904 4.170 0.010 0.000 0.245 152 I C 2.709 178.777 176.117 -0.080 0.000 1.097 152 I CA 2.165 63.442 61.300 -0.037 0.000 1.363 152 I CB -0.886 37.112 38.000 -0.003 0.000 1.051 152 I HN 0.089 nan 8.210 nan 0.000 0.413 153 S N 1.087 116.665 115.700 -0.204 0.000 2.399 153 S HA -0.140 4.336 4.470 0.010 0.000 0.231 153 S C 2.055 176.568 174.600 -0.145 0.000 1.022 153 S CA 0.731 58.784 58.200 -0.246 0.000 0.983 153 S CB -0.475 62.267 63.200 -0.764 0.000 0.803 153 S HN 0.288 nan 8.310 nan 0.000 0.480 154 I N 2.465 122.969 120.570 -0.109 0.000 2.163 154 I HA -0.144 4.032 4.170 0.010 0.000 0.243 154 I C 2.599 178.718 176.117 0.003 0.000 1.085 154 I CA 1.707 62.983 61.300 -0.040 0.000 1.347 154 I CB -2.065 35.953 38.000 0.029 0.000 1.044 154 I HN 0.387 nan 8.210 nan 0.000 0.408 155 T N 0.576 115.164 114.554 0.056 0.000 2.821 155 T HA -0.104 4.251 4.350 0.010 0.000 0.267 155 T C 1.772 176.498 174.700 0.043 0.000 1.046 155 T CA 0.877 63.053 62.100 0.128 0.000 1.139 155 T CB -0.068 68.812 68.868 0.020 0.000 0.871 155 T HN 0.301 nan 8.240 nan 0.000 0.454 156 E N 1.445 121.641 120.200 -0.006 0.000 2.070 156 E HA -0.185 4.171 4.350 0.010 0.000 0.197 156 E C 2.166 178.738 176.600 -0.047 0.000 1.004 156 E CA 1.195 57.604 56.400 0.015 0.000 0.805 156 E CB -0.265 29.492 29.700 0.094 0.000 0.744 156 E HN 0.502 nan 8.360 nan 0.000 0.451 157 K N 0.736 120.949 120.400 -0.313 0.000 2.026 157 K HA -0.093 4.233 4.320 0.010 0.000 0.208 157 K C 2.191 178.725 176.600 -0.110 0.000 1.048 157 K CA 1.277 57.238 56.287 -0.543 0.000 0.929 157 K CB -0.124 31.864 32.500 -0.854 0.000 0.713 157 K HN 0.058 nan 8.250 nan 0.000 0.439 158 A N 1.593 124.363 122.820 -0.083 0.000 1.908 158 A HA -0.136 4.190 4.320 0.010 0.000 0.218 158 A C 2.165 179.760 177.584 0.019 0.000 1.181 158 A CA 1.464 53.493 52.037 -0.012 0.000 0.627 158 A CB -0.686 18.336 19.000 0.037 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.445 159 L N -0.867 120.323 121.223 -0.054 0.000 2.046 159 L HA -0.205 4.141 4.340 0.010 0.000 0.208 159 L C 2.685 179.282 176.870 -0.456 0.000 1.077 159 L CA 1.823 56.388 54.840 -0.458 0.000 0.747 159 L CB -0.625 41.131 42.059 -0.505 0.000 0.896 159 L HN 0.623 nan 8.230 nan 0.000 0.432 160 E N -0.243 119.898 120.200 -0.098 0.000 2.051 160 E HA -0.244 4.112 4.350 0.010 0.000 0.192 160 E C 2.136 178.755 176.600 0.030 0.000 0.991 160 E CA 1.311 57.731 56.400 0.033 0.000 0.799 160 E CB -0.008 29.784 29.700 0.154 0.000 0.748 160 E HN 0.584 nan 8.360 nan 0.000 0.449 161 H N -0.602 118.457 119.070 -0.017 0.000 2.363 161 H HA -0.031 4.531 4.556 0.010 0.000 0.301 161 H C 2.130 177.471 175.328 0.022 0.000 1.074 161 H CA 1.013 57.069 56.048 0.012 0.000 1.354 161 H CB 0.009 29.772 29.762 0.000 0.000 1.397 161 H HN 0.299 nan 8.280 nan 0.000 0.516 162 A N 1.348 124.244 122.820 0.127 0.000 1.883 162 A HA -0.210 4.116 4.320 0.010 0.000 0.217 162 A C 2.017 179.700 177.584 0.165 0.000 1.186 162 A CA 1.480 53.605 52.037 0.145 0.000 0.624 162 A CB -0.889 18.269 19.000 0.264 0.000 0.822 162 A HN 0.322 nan 8.150 nan 0.000 0.444 163 Y N -0.232 120.089 120.300 0.034 0.000 2.242 163 Y HA -0.038 4.518 4.550 0.010 0.000 0.291 163 Y C 2.975 178.851 175.900 -0.040 0.000 1.137 163 Y CA 0.100 58.204 58.100 0.005 0.000 1.181 163 Y CB -1.388 37.116 38.460 0.074 0.000 0.989 163 Y HN 0.345 nan 8.280 nan 0.000 0.527 164 A N 0.182 123.079 122.820 0.129 0.000 1.948 164 A HA -0.247 4.079 4.320 0.010 0.000 0.220 164 A C 2.552 180.147 177.584 0.019 0.000 1.177 164 A CA 2.361 54.422 52.037 0.040 0.000 0.636 164 A CB -1.128 17.856 19.000 -0.027 0.000 0.815 164 A HN 0.502 nan 8.150 nan 0.000 0.449 165 S N -0.615 115.098 115.700 0.022 0.000 2.419 165 S HA -0.147 4.329 4.470 0.010 0.000 0.235 165 S C 1.604 176.190 174.600 -0.023 0.000 1.019 165 S CA 1.191 59.395 58.200 0.007 0.000 0.982 165 S CB -0.296 62.913 63.200 0.016 0.000 0.789 165 S HN 0.524 nan 8.310 nan 0.000 0.490 166 R N 1.415 121.838 120.500 -0.128 0.000 2.359 166 R HA 0.265 4.611 4.340 0.010 0.000 0.231 166 R C 1.909 178.047 176.300 -0.269 0.000 0.913 166 R CA 0.757 56.689 56.100 -0.281 0.000 1.075 166 R CB -0.649 29.126 30.300 -0.875 0.000 1.087 166 R HN 0.735 nan 8.270 nan 0.000 0.515 167 S N -0.378 115.270 115.700 -0.086 0.000 2.562 167 S HA 0.076 4.552 4.470 0.010 0.000 0.221 167 S C 1.785 176.381 174.600 -0.007 0.000 0.975 167 S CA 0.482 58.646 58.200 -0.060 0.000 0.918 167 S CB 0.241 63.434 63.200 -0.010 0.000 0.772 167 S HN 0.221 nan 8.310 nan 0.000 0.531 168 A N 0.786 123.656 122.820 0.082 0.000 2.206 168 A HA 0.466 4.792 4.320 0.010 0.000 0.211 168 A C 0.534 178.266 177.584 0.247 0.000 1.158 168 A CA 0.024 52.151 52.037 0.149 0.000 0.761 168 A CB -0.563 18.532 19.000 0.158 0.000 0.801 168 A HN 0.793 nan 8.150 nan 0.000 0.473 169 F N -3.345 116.627 119.950 0.037 0.000 2.650 169 F HA 0.637 5.170 4.527 0.010 0.000 0.320 169 F C -1.436 174.418 175.800 0.090 0.000 1.091 169 F CA -2.301 55.733 58.000 0.056 0.000 0.962 169 F CB 0.463 39.497 39.000 0.057 0.000 1.363 169 F HN -0.220 nan 8.300 nan 0.000 0.482 170 D N 2.098 122.551 120.400 0.088 0.000 2.498 170 D HA 0.027 4.672 4.640 0.010 0.000 0.229 170 D C -1.123 175.157 176.300 -0.032 0.000 1.188 170 D CA 0.429 54.419 54.000 -0.016 0.000 1.028 170 D CB -0.193 40.635 40.800 0.046 0.000 1.087 170 D HN 0.530 nan 8.370 nan 0.000 0.510 171 W N 2.102 123.048 121.300 -0.590 0.000 2.266 171 W HA 0.224 4.890 4.660 0.010 0.000 0.317 171 W C -0.158 176.220 176.519 -0.236 0.000 1.310 171 W CA -0.668 56.384 57.345 -0.489 0.000 1.207 171 W CB 0.720 29.737 29.460 -0.738 0.000 1.199 171 W HN 0.084 nan 8.180 nan 0.000 0.544 172 D N 7.968 128.143 120.400 -0.374 0.000 2.513 172 D HA 0.283 4.929 4.640 0.010 0.000 0.295 172 D C -2.411 173.543 176.300 -0.577 0.000 1.202 172 D CA -1.680 52.062 54.000 -0.431 0.000 0.849 172 D CB 0.619 41.309 40.800 -0.183 0.000 1.116 172 D HN 0.078 nan 8.370 nan 0.000 0.502 173 P HA 0.179 nan 4.420 nan 0.000 0.274 173 P C 0.326 177.387 177.300 -0.398 0.000 1.231 173 P CA -0.269 62.385 63.100 -0.744 0.000 0.790 173 P CB 1.754 32.781 31.700 -1.121 0.000 0.951 174 S N -0.306 115.337 115.700 -0.094 0.000 2.593 174 S HA 0.131 4.607 4.470 0.010 0.000 0.235 174 S C 0.583 175.324 174.600 0.234 0.000 1.059 174 S CA -0.071 58.137 58.200 0.013 0.000 0.953 174 S CB -0.315 62.885 63.200 0.000 0.000 0.897 174 S HN 0.572 nan 8.310 nan 0.000 0.507 175 S N 0.908 116.795 115.700 0.311 0.000 2.532 175 S HA 0.910 5.386 4.470 0.010 0.000 0.301 175 S C -0.571 174.235 174.600 0.343 0.000 1.083 175 S CA -0.475 57.930 58.200 0.342 0.000 1.025 175 S CB 1.709 65.074 63.200 0.274 0.000 1.056 175 S HN 0.959 nan 8.310 nan 0.000 0.494 176 A N 1.846 124.780 122.820 0.190 0.000 2.449 176 A HA 0.802 5.128 4.320 0.010 0.000 0.302 176 A C -1.648 176.106 177.584 0.283 0.000 1.048 176 A CA -0.590 51.502 52.037 0.091 0.000 0.708 176 A CB 1.345 20.068 19.000 -0.463 0.000 1.274 176 A HN 0.965 nan 8.150 nan 0.000 0.410 177 F N 2.972 122.946 119.950 0.041 0.000 2.553 177 F HA 0.544 5.076 4.527 0.009 0.000 0.335 177 F C -1.037 174.754 175.800 -0.016 0.000 1.148 177 F CA -1.411 56.610 58.000 0.035 0.000 0.963 177 F CB 1.595 40.572 39.000 -0.037 0.000 1.217 177 F HN 0.322 nan 8.300 nan 0.000 0.441 178 V N 7.124 127.109 119.914 0.119 0.000 2.432 178 V HA 0.288 4.413 4.120 0.010 0.000 0.275 178 V C 0.152 176.093 176.094 -0.255 0.000 1.043 178 V CA -0.586 61.684 62.300 -0.050 0.000 0.925 178 V CB 1.290 33.124 31.823 0.019 0.000 0.985 178 V HN 0.526 nan 8.190 nan 0.000 0.466 179 L N 5.319 126.340 121.223 -0.337 0.000 2.255 179 L HA 0.811 5.157 4.340 0.010 0.000 0.289 179 L C 0.662 177.476 176.870 -0.094 0.000 1.046 179 L CA -0.091 54.518 54.840 -0.385 0.000 0.816 179 L CB 0.704 42.451 42.059 -0.521 0.000 1.197 179 L HN 0.913 nan 8.230 nan 0.000 0.427 180 G N 2.780 111.567 108.800 -0.022 0.000 2.841 180 G HA2 -0.149 3.817 3.960 0.010 0.000 0.684 180 G HA3 -0.149 3.817 3.960 0.010 0.000 0.684 180 G C -0.479 174.475 174.900 0.091 0.000 1.273 180 G CA -0.610 44.528 45.100 0.063 0.000 0.811 180 G HN 0.768 nan 8.290 nan 0.000 0.631 181 N N 0.727 119.488 118.700 0.101 0.000 2.351 181 N HA 0.340 5.086 4.740 0.010 0.000 0.254 181 N C 0.881 176.442 175.510 0.084 0.000 1.241 181 N CA 0.400 53.513 53.050 0.104 0.000 0.883 181 N CB 0.800 39.357 38.487 0.116 0.000 1.202 181 N HN 1.028 nan 8.380 nan 0.000 0.512 182 G N 0.518 109.371 108.800 0.088 0.000 2.621 182 G HA2 0.250 4.216 3.960 0.010 0.000 0.271 182 G HA3 0.250 4.216 3.960 0.010 0.000 0.271 182 G C 0.968 175.921 174.900 0.089 0.000 1.236 182 G CA 0.083 45.234 45.100 0.085 0.000 0.958 182 G HN 0.224 nan 8.290 nan 0.000 0.512 183 S N -0.567 115.185 115.700 0.086 0.000 2.382 183 S HA -0.171 4.305 4.470 0.010 0.000 0.228 183 S C 2.285 176.945 174.600 0.101 0.000 1.027 183 S CA 1.312 59.561 58.200 0.083 0.000 0.991 183 S CB -0.372 62.876 63.200 0.080 0.000 0.823 183 S HN 0.383 nan 8.310 nan 0.000 0.469 184 L N 2.687 123.978 121.223 0.113 0.000 2.017 184 L HA 0.154 4.500 4.340 0.010 0.000 0.208 184 L C 2.562 179.487 176.870 0.092 0.000 1.073 184 L CA 2.024 56.936 54.840 0.120 0.000 0.745 184 L CB -1.399 40.759 42.059 0.164 0.000 0.894 184 L HN 0.382 nan 8.230 nan 0.000 0.432 185 G N -0.595 108.271 108.800 0.109 0.000 2.440 185 G HA2 -0.244 3.722 3.960 0.010 0.000 0.218 185 G HA3 -0.244 3.722 3.960 0.010 0.000 0.218 185 G C 1.593 176.519 174.900 0.044 0.000 1.154 185 G CA 1.184 46.329 45.100 0.075 0.000 0.767 185 G HN 0.429 nan 8.290 nan 0.000 0.552 186 L N -0.266 121.019 121.223 0.102 0.000 2.072 186 L HA 0.070 4.416 4.340 0.010 0.000 0.205 186 L C 2.905 179.917 176.870 0.237 0.000 1.079 186 L CA 0.299 55.246 54.840 0.178 0.000 0.752 186 L CB -0.412 41.767 42.059 0.199 0.000 0.906 186 L HN 0.171 nan 8.230 nan 0.000 0.436 187 L N -0.548 120.802 121.223 0.211 0.000 2.012 187 L HA -0.247 4.098 4.340 0.010 0.000 0.210 187 L C 2.647 179.475 176.870 -0.069 0.000 1.073 187 L CA 1.765 56.696 54.840 0.152 0.000 0.748 187 L CB -0.834 41.288 42.059 0.105 0.000 0.891 187 L HN 0.271 nan 8.230 nan 0.000 0.431 188 T N -0.097 114.372 114.554 -0.140 0.000 2.788 188 T HA -0.197 4.159 4.350 0.010 0.000 0.268 188 T C 1.799 176.358 174.700 -0.235 0.000 1.044 188 T CA 1.251 63.167 62.100 -0.307 0.000 1.139 188 T CB -0.247 68.191 68.868 -0.717 0.000 0.867 188 T HN 0.115 nan 8.240 nan 0.000 0.454 189 L N 1.367 122.495 121.223 -0.159 0.000 2.017 189 L HA 0.033 4.379 4.340 0.010 0.000 0.208 189 L C 2.614 179.370 176.870 -0.189 0.000 1.073 189 L CA 1.875 56.646 54.840 -0.115 0.000 0.745 189 L CB -0.897 41.148 42.059 -0.023 0.000 0.894 189 L HN 0.230 nan 8.230 nan 0.000 0.432 190 A N -1.024 121.583 122.820 -0.355 0.000 1.969 190 A HA -0.206 4.120 4.320 0.010 0.000 0.218 190 A C 2.247 179.616 177.584 -0.359 0.000 1.169 190 A CA 1.931 53.626 52.037 -0.570 0.000 0.635 190 A CB -0.531 17.631 19.000 -1.397 0.000 0.810 190 A HN 0.532 nan 8.150 nan 0.000 0.445 191 M N -0.681 118.760 119.600 -0.265 0.000 2.117 191 M HA -0.078 4.408 4.480 0.010 0.000 0.262 191 M C 2.005 178.267 176.300 -0.063 0.000 1.065 191 M CA 1.331 56.541 55.300 -0.149 0.000 1.114 191 M CB -0.465 32.064 32.600 -0.119 0.000 1.361 191 M HN 0.344 nan 8.290 nan 0.000 0.408 192 L N -0.146 121.041 121.223 -0.059 0.000 2.201 192 L HA -0.189 4.157 4.340 0.010 0.000 0.212 192 L C 2.548 179.470 176.870 0.087 0.000 1.105 192 L CA 1.061 55.918 54.840 0.028 0.000 0.775 192 L CB -0.576 41.423 42.059 -0.100 0.000 0.913 192 L HN 0.313 nan 8.230 nan 0.000 0.440 193 K N 0.337 120.729 120.400 -0.013 0.000 2.097 193 K HA -0.150 4.176 4.320 0.010 0.000 0.206 193 K C 1.718 178.320 176.600 0.003 0.000 1.049 193 K CA 1.710 57.994 56.287 -0.004 0.000 0.933 193 K CB 0.108 32.569 32.500 -0.066 0.000 0.717 193 K HN 0.339 nan 8.250 nan 0.000 0.442 194 V N -1.311 118.587 119.914 -0.028 0.000 3.649 194 V HA 0.084 4.210 4.120 0.010 0.000 0.275 194 V C 0.376 176.475 176.094 0.009 0.000 1.281 194 V CA -0.237 62.048 62.300 -0.024 0.000 1.143 194 V CB -0.290 31.495 31.823 -0.063 0.000 0.892 194 V HN 0.115 nan 8.190 nan 0.000 0.441 195 D N 1.623 122.060 120.400 0.062 0.000 2.424 195 D HA -0.032 4.614 4.640 0.010 0.000 0.244 195 D C 0.556 176.854 176.300 -0.003 0.000 1.134 195 D CA 0.310 54.363 54.000 0.089 0.000 0.881 195 D CB 1.467 42.418 40.800 0.251 0.000 1.191 195 D HN 0.245 nan 8.370 nan 0.000 0.445 196 D N 2.677 123.058 120.400 -0.031 0.000 2.271 196 D HA -0.152 4.494 4.640 0.010 0.000 0.207 196 D C 1.465 177.642 176.300 -0.206 0.000 0.983 196 D CA 0.807 54.751 54.000 -0.094 0.000 0.878 196 D CB 0.249 41.007 40.800 -0.071 0.000 0.920 196 D HN 0.403 nan 8.370 nan 0.000 0.479 197 K N 0.217 120.419 120.400 -0.329 0.000 2.519 197 K HA -0.021 4.305 4.320 0.010 0.000 0.196 197 K C 1.025 177.266 176.600 -0.598 0.000 1.041 197 K CA 0.574 56.491 56.287 -0.616 0.000 0.954 197 K CB -0.405 31.449 32.500 -1.077 0.000 0.774 197 K HN 0.177 nan 8.250 nan 0.000 0.480 198 G N 2.384 110.965 108.800 -0.365 0.000 2.372 198 G HA2 -0.278 3.688 3.960 0.010 0.000 0.290 198 G HA3 -0.278 3.688 3.960 0.010 0.000 0.290 198 G C -0.504 174.253 174.900 -0.240 0.000 0.965 198 G CA 0.092 45.053 45.100 -0.231 0.000 1.263 198 G HN 0.235 nan 8.290 nan 0.000 0.498 199 Y N -0.389 119.861 120.300 -0.083 0.000 2.526 199 Y HA 0.245 4.801 4.550 0.010 0.000 0.330 199 Y C 1.711 177.586 175.900 -0.041 0.000 1.156 199 Y CA 0.430 58.497 58.100 -0.055 0.000 1.419 199 Y CB 0.656 39.115 38.460 -0.002 0.000 1.250 199 Y HN 0.521 nan 8.280 nan 0.000 0.540 200 E N 1.282 121.552 120.200 0.116 0.000 2.102 200 E HA -0.009 4.347 4.350 0.010 0.000 0.190 200 E C -0.269 176.357 176.600 0.043 0.000 0.971 200 E CA 0.600 57.033 56.400 0.054 0.000 0.821 200 E CB 0.225 29.944 29.700 0.031 0.000 0.777 200 E HN 0.537 nan 8.360 nan 0.000 0.460 201 N N 0.789 119.534 118.700 0.074 0.000 2.346 201 N HA 0.341 5.087 4.740 0.010 0.000 0.289 201 N C -1.138 174.329 175.510 -0.071 0.000 1.027 201 N CA -0.246 52.781 53.050 -0.038 0.000 0.864 201 N CB 2.199 40.709 38.487 0.039 0.000 1.370 201 N HN -0.061 nan 8.380 nan 0.000 0.481 202 L N 2.148 123.197 121.223 -0.290 0.000 2.346 202 L HA 0.585 4.931 4.340 0.010 0.000 0.274 202 L C -1.122 175.461 176.870 -0.479 0.000 1.007 202 L CA -0.841 53.877 54.840 -0.204 0.000 0.818 202 L CB 1.042 43.040 42.059 -0.101 0.000 1.284 202 L HN 0.409 nan 8.230 nan 0.000 0.424 203 Y N 0.813 121.106 120.300 -0.012 0.000 2.524 203 Y HA 0.584 5.140 4.550 0.010 0.000 0.347 203 Y C -0.393 175.651 175.900 0.239 0.000 1.005 203 Y CA -0.838 57.245 58.100 -0.028 0.000 1.025 203 Y CB 2.170 40.400 38.460 -0.382 0.000 1.275 203 Y HN 0.528 nan 8.280 nan 0.000 0.460 204 C N 3.929 123.457 119.300 0.379 0.000 2.551 204 C HA 0.719 5.185 4.460 0.010 0.000 0.332 204 C C -1.314 173.890 174.990 0.356 0.000 1.139 204 C CA -0.817 58.407 59.018 0.343 0.000 1.328 204 C CB -0.011 27.863 27.740 0.223 0.000 1.903 204 C HN 0.864 nan 8.230 nan 0.000 0.459 205 L N 6.139 127.516 121.223 0.258 0.000 2.292 205 L HA 0.870 5.216 4.340 0.010 0.000 0.284 205 L C 0.440 177.400 176.870 0.150 0.000 1.065 205 L CA 1.102 56.038 54.840 0.160 0.000 0.806 205 L CB 1.172 43.208 42.059 -0.039 0.000 1.175 205 L HN 0.964 nan 8.230 nan 0.000 0.431 206 G N 3.734 112.656 108.800 0.204 0.000 2.827 206 G HA2 0.571 4.537 3.960 0.010 0.000 0.296 206 G HA3 0.571 4.537 3.960 0.010 0.000 0.296 206 G C -1.245 173.793 174.900 0.231 0.000 1.362 206 G CA -0.727 44.546 45.100 0.288 0.000 0.809 206 G HN 0.662 nan 8.290 nan 0.000 0.522 207 R N 0.077 120.715 120.500 0.230 0.000 2.583 207 R HA 0.389 4.735 4.340 0.010 0.000 0.329 207 R C -0.556 175.845 176.300 0.168 0.000 1.166 207 R CA -0.772 55.429 56.100 0.169 0.000 1.264 207 R CB 0.604 30.937 30.300 0.056 0.000 1.324 207 R HN 0.212 nan 8.270 nan 0.000 0.684 208 R N 0.748 121.394 120.500 0.243 0.000 2.668 208 R HA 0.371 4.717 4.340 0.010 0.000 0.279 208 R C -0.645 175.720 176.300 0.108 0.000 0.976 208 R CA -0.769 55.391 56.100 0.101 0.000 0.978 208 R CB 1.176 31.471 30.300 -0.009 0.000 1.133 208 R HN 0.231 nan 8.270 nan 0.000 0.484 209 D N 1.844 122.275 120.400 0.052 0.000 2.210 209 D HA 0.227 4.873 4.640 0.010 0.000 0.249 209 D C 0.267 176.566 176.300 -0.001 0.000 1.062 209 D CA -0.414 53.613 54.000 0.044 0.000 0.891 209 D CB 1.390 42.212 40.800 0.035 0.000 1.186 209 D HN 0.071 nan 8.370 nan 0.000 0.432 210 R N 1.642 122.142 120.500 0.000 0.000 2.643 210 R HA 0.270 4.616 4.340 0.010 0.000 0.270 210 R C -1.756 174.538 176.300 -0.010 0.000 1.061 210 R CA -0.969 55.118 56.100 -0.023 0.000 1.107 210 R CB -0.122 30.172 30.300 -0.010 0.000 0.999 210 R HN 0.280 nan 8.270 nan 0.000 0.460 211 P HA 0.149 nan 4.420 nan 0.000 0.284 211 P C -1.240 176.035 177.300 -0.042 0.000 1.253 211 P CA -0.138 62.944 63.100 -0.031 0.000 0.800 211 P CB 1.073 32.760 31.700 -0.022 0.000 0.961 212 D N 3.017 123.378 120.400 -0.066 0.000 2.990 212 D HA 0.133 4.779 4.640 0.010 0.000 0.227 212 D C -2.149 174.108 176.300 -0.071 0.000 1.249 212 D CA -1.756 52.201 54.000 -0.072 0.000 0.891 212 D CB 2.929 43.665 40.800 -0.106 0.000 1.647 212 D HN 0.049 nan 8.370 nan 0.000 0.530 213 P HA -0.083 nan 4.420 nan 0.000 0.223 213 P C 1.341 178.633 177.300 -0.014 0.000 1.151 213 P CA 0.969 64.056 63.100 -0.021 0.000 0.787 213 P CB 0.123 31.816 31.700 -0.010 0.000 0.788 214 T N -2.299 112.234 114.554 -0.034 0.000 2.851 214 T HA -0.037 4.319 4.350 0.010 0.000 0.262 214 T C 2.025 176.691 174.700 -0.057 0.000 1.043 214 T CA 0.587 62.676 62.100 -0.018 0.000 1.140 214 T CB -1.230 67.633 68.868 -0.008 0.000 0.872 214 T HN -0.022 nan 8.240 nan 0.000 0.446 215 I N 2.042 122.495 120.570 -0.194 0.000 2.163 215 I HA -0.186 3.990 4.170 0.010 0.000 0.243 215 I C 2.435 178.485 176.117 -0.112 0.000 1.085 215 I CA 1.738 62.851 61.300 -0.312 0.000 1.347 215 I CB -0.478 37.218 38.000 -0.507 0.000 1.044 215 I HN 0.213 nan 8.210 nan 0.000 0.408 216 D N 0.964 121.325 120.400 -0.064 0.000 2.097 216 D HA -0.142 4.504 4.640 0.010 0.000 0.195 216 D C 2.264 178.596 176.300 0.053 0.000 0.989 216 D CA 1.355 55.343 54.000 -0.020 0.000 0.827 216 D CB -0.262 40.527 40.800 -0.018 0.000 0.966 216 D HN 0.338 nan 8.370 nan 0.000 0.456 217 I N 0.705 121.359 120.570 0.140 0.000 2.163 217 I HA -0.260 3.916 4.170 0.010 0.000 0.243 217 I C 2.403 178.716 176.117 0.327 0.000 1.085 217 I CA 0.817 62.324 61.300 0.344 0.000 1.347 217 I CB -0.179 37.999 38.000 0.297 0.000 1.044 217 I HN -0.038 nan 8.210 nan 0.000 0.408 218 I N 0.482 121.164 120.570 0.187 0.000 2.163 218 I HA -0.312 3.864 4.170 0.010 0.000 0.243 218 I C 2.456 178.641 176.117 0.114 0.000 1.085 218 I CA 1.677 63.070 61.300 0.155 0.000 1.347 218 I CB -0.377 37.709 38.000 0.145 0.000 1.044 218 I HN 0.248 nan 8.210 nan 0.000 0.408 219 E N 0.129 120.371 120.200 0.070 0.000 2.107 219 E HA -0.252 4.104 4.350 0.010 0.000 0.191 219 E C 1.997 178.585 176.600 -0.019 0.000 0.982 219 E CA 0.949 57.361 56.400 0.021 0.000 0.809 219 E CB -0.006 29.696 29.700 0.003 0.000 0.756 219 E HN 0.379 nan 8.360 nan 0.000 0.459 220 E N 0.915 121.087 120.200 -0.046 0.000 2.204 220 E HA -0.105 4.250 4.350 0.010 0.000 0.194 220 E C 1.600 178.167 176.600 -0.055 0.000 0.989 220 E CA 0.537 56.792 56.400 -0.243 0.000 0.824 220 E CB 0.023 29.322 29.700 -0.670 0.000 0.756 220 E HN 0.175 nan 8.360 nan 0.000 0.477 221 L N 0.252 121.616 121.223 0.235 0.000 2.610 221 L HA 0.019 4.365 4.340 0.010 0.000 0.232 221 L C 0.431 177.354 176.870 0.088 0.000 1.149 221 L CA 0.511 55.512 54.840 0.269 0.000 0.872 221 L CB -0.046 42.150 42.059 0.228 0.000 0.992 221 L HN 0.188 nan 8.230 nan 0.000 0.447 222 D N -0.735 119.680 120.400 0.026 0.000 3.017 222 D HA -0.155 4.491 4.640 0.010 0.000 0.220 222 D C 0.166 176.429 176.300 -0.063 0.000 1.141 222 D CA 0.808 54.794 54.000 -0.025 0.000 0.848 222 D CB -0.583 40.204 40.800 -0.022 0.000 1.102 222 D HN 0.361 nan 8.370 nan 0.000 0.427 223 A N -0.817 121.974 122.820 -0.049 0.000 2.294 223 A HA 0.730 5.056 4.320 0.010 0.000 0.330 223 A C 0.430 177.943 177.584 -0.120 0.000 1.133 223 A CA -0.108 51.859 52.037 -0.116 0.000 0.836 223 A CB 1.119 20.094 19.000 -0.041 0.000 1.190 223 A HN 0.141 nan 8.150 nan 0.000 0.492 224 T N 1.598 116.000 114.554 -0.255 0.000 2.771 224 T HA 0.335 4.691 4.350 0.010 0.000 0.291 224 T C -0.646 174.057 174.700 0.006 0.000 0.954 224 T CA 0.315 62.313 62.100 -0.169 0.000 1.045 224 T CB 0.063 68.706 68.868 -0.374 0.000 0.917 224 T HN 0.424 nan 8.240 nan 0.000 0.484 225 Y N 4.545 124.834 120.300 -0.020 0.000 2.436 225 Y HA 0.414 4.970 4.550 0.010 0.000 0.336 225 Y C -0.661 175.275 175.900 0.060 0.000 1.049 225 Y CA -0.969 57.156 58.100 0.041 0.000 1.294 225 Y CB 0.357 38.847 38.460 0.050 0.000 1.179 225 Y HN 0.342 nan 8.280 nan 0.000 0.520 226 V N 7.336 127.009 119.914 -0.401 0.000 2.313 226 V HA 0.129 4.255 4.120 0.010 0.000 0.278 226 V C -0.387 175.351 176.094 -0.593 0.000 1.017 226 V CA -0.979 61.108 62.300 -0.356 0.000 0.823 226 V CB 1.007 32.787 31.823 -0.072 0.000 1.010 226 V HN 0.705 nan 8.190 nan 0.000 0.443 227 D N 3.605 123.581 120.400 -0.706 0.000 2.338 227 D HA 0.067 4.712 4.640 0.010 0.000 0.255 227 D C 1.481 177.714 176.300 -0.112 0.000 1.237 227 D CA 0.394 54.139 54.000 -0.425 0.000 0.883 227 D CB 1.684 42.362 40.800 -0.205 0.000 1.087 227 D HN 0.599 nan 8.370 nan 0.000 0.485 228 S N 4.140 119.821 115.700 -0.032 0.000 2.442 228 S HA -0.176 4.300 4.470 0.010 0.000 0.236 228 S C 1.652 176.275 174.600 0.039 0.000 1.007 228 S CA 0.571 58.794 58.200 0.038 0.000 0.965 228 S CB -0.064 63.175 63.200 0.065 0.000 0.773 228 S HN 0.524 nan 8.310 nan 0.000 0.504 229 R N 0.566 121.081 120.500 0.026 0.000 2.189 229 R HA 0.074 4.420 4.340 0.010 0.000 0.223 229 R C 2.441 178.760 176.300 0.030 0.000 1.092 229 R CA 1.276 57.394 56.100 0.030 0.000 0.989 229 R CB -0.125 30.194 30.300 0.032 0.000 0.876 229 R HN 0.481 nan 8.270 nan 0.000 0.457 230 Q N -0.620 119.194 119.800 0.023 0.000 2.274 230 Q HA 0.093 4.438 4.340 0.010 0.000 0.198 230 Q C 0.329 176.344 176.000 0.025 0.000 0.955 230 Q CA 1.063 56.879 55.803 0.021 0.000 0.859 230 Q CB 0.606 29.353 28.738 0.015 0.000 0.956 230 Q HN 0.063 nan 8.270 nan 0.000 0.516 231 T N 4.223 118.799 114.554 0.037 0.000 2.977 231 T HA 0.342 4.698 4.350 0.010 0.000 0.346 231 T C -2.571 172.186 174.700 0.095 0.000 1.140 231 T CA -1.260 60.876 62.100 0.059 0.000 1.040 231 T CB 1.946 70.873 68.868 0.097 0.000 1.046 231 T HN 0.018 nan 8.240 nan 0.000 0.494 232 P HA 0.179 nan 4.420 nan 0.000 0.273 232 P C 1.252 178.658 177.300 0.175 0.000 1.250 232 P CA -0.421 62.767 63.100 0.148 0.000 0.793 232 P CB 0.922 32.707 31.700 0.142 0.000 1.011 233 V N 1.037 121.084 119.914 0.222 0.000 2.278 233 V HA -0.268 3.858 4.120 0.010 0.000 0.251 233 V C 2.582 178.795 176.094 0.199 0.000 1.062 233 V CA 2.604 65.053 62.300 0.249 0.000 1.038 233 V CB -1.334 30.603 31.823 0.191 0.000 0.646 233 V HN 0.705 nan 8.190 nan 0.000 0.447 234 E N -0.011 120.288 120.200 0.164 0.000 2.204 234 E HA -0.254 4.102 4.350 0.010 0.000 0.194 234 E C 1.415 178.067 176.600 0.086 0.000 0.989 234 E CA 1.631 58.105 56.400 0.123 0.000 0.824 234 E CB -0.555 29.214 29.700 0.115 0.000 0.756 234 E HN 0.570 nan 8.360 nan 0.000 0.477 235 D N 0.884 121.331 120.400 0.079 0.000 2.317 235 D HA -0.012 4.634 4.640 0.010 0.000 0.211 235 D C 1.994 178.303 176.300 0.015 0.000 0.966 235 D CA 0.299 54.322 54.000 0.039 0.000 0.876 235 D CB 0.155 40.974 40.800 0.031 0.000 0.927 235 D HN 0.056 nan 8.370 nan 0.000 0.519 236 V N 1.663 121.602 119.914 0.042 0.000 2.392 236 V HA -0.185 3.941 4.120 0.010 0.000 0.249 236 V C -0.702 175.367 176.094 -0.040 0.000 1.059 236 V CA 1.656 63.961 62.300 0.009 0.000 1.051 236 V CB -1.241 30.528 31.823 -0.090 0.000 0.658 236 V HN 0.186 nan 8.190 nan 0.000 0.455 237 P HA -0.084 nan 4.420 nan 0.000 0.218 237 P C 1.047 178.322 177.300 -0.041 0.000 1.149 237 P CA 1.270 64.350 63.100 -0.033 0.000 0.817 237 P CB -0.013 31.686 31.700 -0.002 0.000 0.785 238 D N -0.720 119.652 120.400 -0.047 0.000 2.077 238 D HA -0.094 4.552 4.640 0.010 0.000 0.196 238 D C 2.061 178.284 176.300 -0.129 0.000 0.986 238 D CA 1.168 55.128 54.000 -0.066 0.000 0.829 238 D CB -0.900 39.867 40.800 -0.054 0.000 0.983 238 D HN -0.030 nan 8.370 nan 0.000 0.453 239 V N -0.042 119.743 119.914 -0.216 0.000 2.427 239 V HA -0.193 3.933 4.120 0.010 0.000 0.248 239 V C 1.484 177.201 176.094 -0.629 0.000 1.051 239 V CA 1.508 63.529 62.300 -0.465 0.000 1.048 239 V CB -0.392 31.056 31.823 -0.625 0.000 0.666 239 V HN 0.136 nan 8.190 nan 0.000 0.456 240 Y N 0.016 120.246 120.300 -0.118 0.000 3.057 240 Y HA 0.445 5.001 4.550 0.009 0.000 0.148 240 Y C 0.879 176.708 175.900 -0.119 0.000 0.877 240 Y CA -0.374 57.649 58.100 -0.129 0.000 1.833 240 Y CB 0.067 38.338 38.460 -0.315 0.000 1.278 240 Y HN 0.287 nan 8.280 nan 0.000 0.357 241 E N -0.416 119.773 120.200 -0.020 0.000 2.429 241 E HA 0.291 4.646 4.350 0.010 0.000 0.280 241 E C -1.657 174.888 176.600 -0.092 0.000 1.068 241 E CA -1.033 55.346 56.400 -0.036 0.000 0.837 241 E CB 1.159 30.872 29.700 0.023 0.000 1.357 241 E HN 0.210 nan 8.360 nan 0.000 0.455 242 Q N 0.743 120.525 119.800 -0.029 0.000 2.332 242 Q HA 0.231 4.577 4.340 0.010 0.000 0.263 242 Q C -0.439 175.574 176.000 0.022 0.000 0.979 242 Q CA 0.010 55.810 55.803 -0.004 0.000 0.885 242 Q CB 0.752 29.499 28.738 0.016 0.000 1.218 242 Q HN 0.355 nan 8.270 nan 0.000 0.405 243 M N 2.694 122.327 119.600 0.055 0.000 2.129 243 M HA 0.137 4.623 4.480 0.010 0.000 0.348 243 M C 0.200 176.646 176.300 0.244 0.000 1.116 243 M CA -0.204 55.175 55.300 0.131 0.000 1.022 243 M CB 1.076 33.767 32.600 0.152 0.000 1.599 243 M HN 0.597 nan 8.290 nan 0.000 0.449 244 D N 1.868 122.463 120.400 0.325 0.000 2.144 244 D HA -0.071 4.575 4.640 0.010 0.000 0.199 244 D C -0.139 176.612 176.300 0.751 0.000 0.984 244 D CA 1.580 55.880 54.000 0.501 0.000 0.834 244 D CB 0.288 41.331 40.800 0.405 0.000 0.955 244 D HN 0.417 nan 8.370 nan 0.000 0.465 245 F N 0.591 120.828 119.950 0.479 0.000 2.529 245 F HA 0.464 4.997 4.527 0.011 0.000 0.320 245 F C -1.152 174.831 175.800 0.305 0.000 1.118 245 F CA -1.071 57.214 58.000 0.474 0.000 0.915 245 F CB 1.260 40.612 39.000 0.588 0.000 1.161 245 F HN -0.326 nan 8.300 nan 0.000 0.445 246 I N 6.470 126.715 120.570 -0.543 0.000 2.436 246 I HA 0.242 4.418 4.170 0.010 0.000 0.289 246 I C -1.707 173.904 176.117 -0.844 0.000 1.010 246 I CA -1.016 59.985 61.300 -0.499 0.000 1.098 246 I CB 1.993 39.877 38.000 -0.193 0.000 1.266 246 I HN 0.552 nan 8.210 nan 0.000 0.434 247 Y N 6.423 126.300 120.300 -0.705 0.000 2.345 247 Y HA 0.303 4.859 4.550 0.010 0.000 0.331 247 Y C -0.094 175.652 175.900 -0.258 0.000 0.959 247 Y CA -0.558 57.285 58.100 -0.428 0.000 1.204 247 Y CB 0.959 39.307 38.460 -0.188 0.000 1.135 247 Y HN 0.462 nan 8.280 nan 0.000 0.477 248 E N 5.120 125.144 120.200 -0.292 0.000 2.130 248 E HA 0.499 4.855 4.350 0.010 0.000 0.284 248 E C -1.091 175.441 176.600 -0.112 0.000 1.018 248 E CA -0.095 56.207 56.400 -0.164 0.000 0.817 248 E CB 1.159 30.792 29.700 -0.112 0.000 1.078 248 E HN 0.807 nan 8.360 nan 0.000 0.396 249 A N 3.594 126.440 122.820 0.043 0.000 2.806 249 A HA 0.158 4.484 4.320 0.010 0.000 0.266 249 A C 0.714 178.371 177.584 0.122 0.000 0.926 249 A CA 0.080 52.184 52.037 0.112 0.000 1.068 249 A CB -0.115 19.037 19.000 0.254 0.000 1.189 249 A HN 0.608 nan 8.150 nan 0.000 0.481 250 T N -4.890 109.753 114.554 0.148 0.000 3.018 250 T HA 0.399 4.754 4.350 0.010 0.000 0.246 250 T C 1.575 176.393 174.700 0.197 0.000 1.026 250 T CA 1.052 63.270 62.100 0.197 0.000 1.081 250 T CB 0.022 69.104 68.868 0.356 0.000 0.970 250 T HN 1.785 nan 8.240 nan 0.000 0.475 251 G N 1.410 110.325 108.800 0.192 0.000 2.153 251 G HA2 -0.239 3.727 3.960 0.010 0.000 0.252 251 G HA3 -0.239 3.727 3.960 0.010 0.000 0.252 251 G C -0.209 174.842 174.900 0.251 0.000 0.994 251 G CA 0.107 45.312 45.100 0.175 0.000 0.698 251 G HN 0.612 nan 8.290 nan 0.000 0.521 252 F N 1.310 121.310 119.950 0.084 0.000 2.350 252 F HA 0.571 5.104 4.527 0.011 0.000 0.365 252 F C -0.766 175.070 175.800 0.060 0.000 1.122 252 F CA -2.665 55.344 58.000 0.015 0.000 1.139 252 F CB 1.702 40.537 39.000 -0.275 0.000 1.220 252 F HN -0.120 nan 8.300 nan 0.000 0.499 253 P HA -0.205 nan 4.420 nan 0.000 0.217 253 P C 1.191 178.441 177.300 -0.083 0.000 1.148 253 P CA 1.732 64.827 63.100 -0.008 0.000 0.828 253 P CB 0.155 31.941 31.700 0.142 0.000 0.783 254 K N -1.276 118.886 120.400 -0.397 0.000 2.152 254 K HA -0.191 4.135 4.320 0.010 0.000 0.206 254 K C 2.012 178.638 176.600 0.044 0.000 1.048 254 K CA 1.374 57.512 56.287 -0.249 0.000 0.933 254 K CB -0.630 31.541 32.500 -0.547 0.000 0.721 254 K HN 0.450 nan 8.250 nan 0.000 0.447 255 H N -0.176 118.964 119.070 0.115 0.000 2.423 255 H HA -0.048 4.515 4.556 0.011 0.000 0.297 255 H C 2.177 177.555 175.328 0.083 0.000 1.075 255 H CA 0.537 56.672 56.048 0.145 0.000 1.342 255 H CB 0.089 29.961 29.762 0.183 0.000 1.395 255 H HN 0.261 nan 8.280 nan 0.000 0.530 256 A N 1.377 124.303 122.820 0.176 0.000 1.883 256 A HA -0.167 4.159 4.320 0.010 0.000 0.217 256 A C 2.191 179.872 177.584 0.162 0.000 1.186 256 A CA 1.430 53.538 52.037 0.118 0.000 0.624 256 A CB -0.347 18.685 19.000 0.052 0.000 0.822 256 A HN 0.227 nan 8.150 nan 0.000 0.444 257 I N -0.363 120.279 120.570 0.119 0.000 2.163 257 I HA -0.171 4.005 4.170 0.010 0.000 0.240 257 I C 2.417 178.692 176.117 0.263 0.000 1.081 257 I CA 1.235 62.633 61.300 0.163 0.000 1.353 257 I CB -1.603 36.412 38.000 0.025 0.000 1.054 257 I HN 0.351 nan 8.210 nan 0.000 0.407 258 Q N 0.639 120.563 119.800 0.206 0.000 2.297 258 Q HA -0.071 4.274 4.340 0.010 0.000 0.204 258 Q C 2.361 178.468 176.000 0.178 0.000 0.962 258 Q CA 1.353 57.275 55.803 0.199 0.000 0.879 258 Q CB -0.485 28.380 28.738 0.212 0.000 0.947 258 Q HN 0.660 nan 8.270 nan 0.000 0.462 259 S N -0.326 115.471 115.700 0.162 0.000 2.399 259 S HA -0.108 4.368 4.470 0.010 0.000 0.231 259 S C 2.072 176.736 174.600 0.105 0.000 1.022 259 S CA 1.166 59.430 58.200 0.107 0.000 0.983 259 S CB -0.571 62.659 63.200 0.051 0.000 0.803 259 S HN 0.118 nan 8.310 nan 0.000 0.480 260 V N 2.028 122.012 119.914 0.118 0.000 2.332 260 V HA -0.182 3.944 4.120 0.010 0.000 0.248 260 V C 3.029 179.160 176.094 0.062 0.000 1.055 260 V CA 2.028 64.354 62.300 0.044 0.000 1.038 260 V CB -0.819 30.957 31.823 -0.077 0.000 0.651 260 V HN 0.497 nan 8.190 nan 0.000 0.450 261 Q N -0.113 119.747 119.800 0.100 0.000 2.119 261 Q HA -0.042 4.304 4.340 0.010 0.000 0.201 261 Q C 2.329 178.385 176.000 0.094 0.000 0.972 261 Q CA 1.802 57.664 55.803 0.098 0.000 0.847 261 Q CB -0.707 28.096 28.738 0.108 0.000 0.903 261 Q HN 0.657 nan 8.270 nan 0.000 0.433 262 A N 0.321 123.207 122.820 0.110 0.000 2.119 262 A HA 0.063 4.389 4.320 0.010 0.000 0.216 262 A C 1.152 178.798 177.584 0.103 0.000 1.152 262 A CA -0.004 52.100 52.037 0.112 0.000 0.708 262 A CB -0.299 18.807 19.000 0.176 0.000 0.805 262 A HN 0.243 nan 8.150 nan 0.000 0.460 263 L N 0.575 121.861 121.223 0.104 0.000 2.456 263 L HA 0.281 4.627 4.340 0.010 0.000 0.272 263 L C 0.960 177.884 176.870 0.091 0.000 1.189 263 L CA -0.491 54.418 54.840 0.115 0.000 0.846 263 L CB 0.709 42.834 42.059 0.110 0.000 1.111 263 L HN 0.342 nan 8.230 nan 0.000 0.475 264 A N 5.372 128.263 122.820 0.118 0.000 2.366 264 A HA 0.419 4.745 4.320 0.010 0.000 0.249 264 A C -2.258 175.359 177.584 0.056 0.000 1.084 264 A CA -1.228 50.856 52.037 0.078 0.000 0.794 264 A CB -0.342 18.735 19.000 0.129 0.000 1.034 264 A HN 0.469 nan 8.150 nan 0.000 0.491 265 P HA 0.038 nan 4.420 nan 0.000 0.264 265 P C -0.138 177.214 177.300 0.088 0.000 1.183 265 P CA 0.700 63.741 63.100 -0.098 0.000 0.763 265 P CB 0.190 31.736 31.700 -0.257 0.000 0.807 266 N N -0.939 117.810 118.700 0.082 0.000 2.925 266 N HA -0.124 4.622 4.740 0.010 0.000 0.244 266 N C 0.610 176.255 175.510 0.225 0.000 1.000 266 N CA 1.493 54.603 53.050 0.100 0.000 0.895 266 N CB -1.988 36.572 38.487 0.121 0.000 1.119 266 N HN 0.615 nan 8.380 nan 0.000 0.569 267 G N -0.079 108.864 108.800 0.238 0.000 2.562 267 G HA2 0.557 4.523 3.960 0.010 0.000 0.275 267 G HA3 0.557 4.523 3.960 0.010 0.000 0.275 267 G C -0.352 174.634 174.900 0.144 0.000 1.196 267 G CA 0.096 45.386 45.100 0.315 0.000 0.908 267 G HN 0.284 nan 8.290 nan 0.000 0.524 268 V N -0.335 119.711 119.914 0.220 0.000 2.709 268 V HA 0.813 4.939 4.120 0.010 0.000 0.308 268 V C 0.297 176.512 176.094 0.202 0.000 1.062 268 V CA -0.152 62.246 62.300 0.164 0.000 0.901 268 V CB 1.837 33.718 31.823 0.096 0.000 1.003 268 V HN 1.113 nan 8.190 nan 0.000 0.425 269 G N 4.678 113.525 108.800 0.077 0.000 2.335 269 G HA2 0.688 4.654 3.960 0.010 0.000 0.316 269 G HA3 0.688 4.654 3.960 0.010 0.000 0.316 269 G C -0.254 174.636 174.900 -0.017 0.000 1.129 269 G CA -0.020 45.058 45.100 -0.036 0.000 0.899 269 G HN 1.417 nan 8.290 nan 0.000 0.448 270 A N 2.957 125.715 122.820 -0.103 0.000 2.301 270 A HA 0.698 5.024 4.320 0.010 0.000 0.298 270 A C -0.001 177.435 177.584 -0.247 0.000 1.185 270 A CA -0.457 51.519 52.037 -0.103 0.000 0.830 270 A CB 0.470 19.453 19.000 -0.027 0.000 1.112 270 A HN 0.684 nan 8.150 nan 0.000 0.508 271 L N 3.461 124.577 121.223 -0.179 0.000 2.296 271 L HA 0.357 4.703 4.340 0.010 0.000 0.286 271 L C 0.161 176.911 176.870 -0.200 0.000 1.023 271 L CA -0.568 54.171 54.840 -0.168 0.000 0.812 271 L CB 1.353 43.369 42.059 -0.071 0.000 1.223 271 L HN 0.633 nan 8.230 nan 0.000 0.421 272 L N 1.887 122.978 121.223 -0.221 0.000 2.840 272 L HA 0.272 4.617 4.340 0.010 0.000 0.249 272 L C 1.234 178.068 176.870 -0.059 0.000 1.119 272 L CA 0.390 55.130 54.840 -0.167 0.000 0.930 272 L CB 0.220 42.141 42.059 -0.229 0.000 1.295 272 L HN 0.684 nan 8.230 nan 0.000 0.534 273 G N 0.722 109.506 108.800 -0.027 0.000 2.491 273 G HA2 0.313 4.279 3.960 0.010 0.000 0.242 273 G HA3 0.313 4.279 3.960 0.010 0.000 0.242 273 G C -0.249 174.671 174.900 0.034 0.000 1.266 273 G CA -0.002 45.118 45.100 0.034 0.000 0.844 273 G HN -0.048 nan 8.290 nan 0.000 0.571 274 V N 5.007 124.953 119.914 0.052 0.000 2.266 274 V HA 0.259 4.385 4.120 0.010 0.000 0.266 274 V C -1.643 174.488 176.094 0.063 0.000 1.036 274 V CA -1.120 61.208 62.300 0.047 0.000 0.828 274 V CB 0.546 32.394 31.823 0.041 0.000 1.081 274 V HN 0.762 nan 8.190 nan 0.000 0.449 275 P HA 0.496 nan 4.420 nan 0.000 0.282 275 P C -0.037 177.306 177.300 0.071 0.000 1.259 275 P CA -0.244 62.908 63.100 0.087 0.000 0.826 275 P CB 1.436 33.209 31.700 0.123 0.000 1.064 276 S N 0.438 116.179 115.700 0.068 0.000 2.614 276 S HA 0.118 4.594 4.470 0.010 0.000 0.265 276 S C -0.107 174.550 174.600 0.095 0.000 1.303 276 S CA -0.429 57.806 58.200 0.058 0.000 1.000 276 S CB -0.067 63.152 63.200 0.032 0.000 0.935 276 S HN 0.457 nan 8.310 nan 0.000 0.551 277 D N 0.880 121.326 120.400 0.078 0.000 2.548 277 D HA 0.096 4.742 4.640 0.010 0.000 0.231 277 D C -0.621 175.812 176.300 0.221 0.000 1.142 277 D CA 0.958 55.017 54.000 0.099 0.000 0.866 277 D CB 0.138 40.971 40.800 0.056 0.000 1.190 277 D HN 0.479 nan 8.370 nan 0.000 0.469 278 W N 2.093 123.378 121.300 -0.025 0.000 3.698 278 W HA 0.486 5.148 4.660 0.005 0.000 0.315 278 W C -1.681 174.821 176.519 -0.027 0.000 1.129 278 W CA -1.237 56.126 57.345 0.030 0.000 1.299 278 W CB 0.194 29.712 29.460 0.097 0.000 1.181 278 W HN 0.371 nan 8.180 nan 0.000 0.423 279 A N 6.213 129.048 122.820 0.024 0.000 2.301 279 A HA 0.916 5.242 4.320 0.010 0.000 0.312 279 A C -1.172 176.261 177.584 -0.251 0.000 1.182 279 A CA -0.059 51.818 52.037 -0.268 0.000 0.826 279 A CB 0.424 19.350 19.000 -0.124 0.000 1.134 279 A HN 0.956 nan 8.150 nan 0.000 0.501 280 F N -1.045 118.672 119.950 -0.389 0.000 2.877 280 F HA 0.550 5.077 4.527 0.001 0.000 0.319 280 F C -0.526 175.117 175.800 -0.261 0.000 1.174 280 F CA -1.042 56.750 58.000 -0.345 0.000 0.903 280 F CB 0.996 39.673 39.000 -0.538 0.000 1.357 280 F HN 0.511 nan 8.300 nan 0.000 0.472 281 E N 1.535 121.787 120.200 0.088 0.000 2.257 281 E HA 0.494 4.849 4.350 0.010 0.000 0.278 281 E C -1.465 175.149 176.600 0.022 0.000 1.049 281 E CA -0.298 56.105 56.400 0.005 0.000 0.876 281 E CB 1.203 30.917 29.700 0.024 0.000 1.035 281 E HN 0.529 nan 8.360 nan 0.000 0.419 282 V N 4.372 124.231 119.914 -0.092 0.000 2.604 282 V HA 0.058 4.184 4.120 0.010 0.000 0.305 282 V C -0.094 175.972 176.094 -0.047 0.000 1.043 282 V CA -0.887 61.361 62.300 -0.087 0.000 0.888 282 V CB 1.870 33.546 31.823 -0.245 0.000 0.995 282 V HN 0.649 nan 8.190 nan 0.000 0.429 283 D N 3.524 123.928 120.400 0.007 0.000 2.498 283 D HA 0.274 4.920 4.640 0.010 0.000 0.229 283 D C 1.041 177.381 176.300 0.066 0.000 1.188 283 D CA 0.351 54.371 54.000 0.034 0.000 1.028 283 D CB 1.336 42.169 40.800 0.055 0.000 1.087 283 D HN 0.658 nan 8.370 nan 0.000 0.510 284 A N 2.817 125.655 122.820 0.030 0.000 1.969 284 A HA -0.032 4.294 4.320 0.010 0.000 0.218 284 A C 2.100 179.804 177.584 0.200 0.000 1.169 284 A CA 1.494 53.574 52.037 0.072 0.000 0.635 284 A CB -0.449 18.543 19.000 -0.013 0.000 0.810 284 A HN 0.545 nan 8.150 nan 0.000 0.445 285 G N -0.407 108.472 108.800 0.132 0.000 2.418 285 G HA2 0.004 3.970 3.960 0.010 0.000 0.217 285 G HA3 0.004 3.970 3.960 0.010 0.000 0.217 285 G C 1.728 176.698 174.900 0.117 0.000 1.158 285 G CA 1.355 46.526 45.100 0.118 0.000 0.771 285 G HN 0.763 nan 8.290 nan 0.000 0.545 286 A N 0.315 123.203 122.820 0.113 0.000 1.930 286 A HA 0.130 4.456 4.320 0.010 0.000 0.217 286 A C 2.132 179.799 177.584 0.138 0.000 1.175 286 A CA 1.453 53.548 52.037 0.097 0.000 0.627 286 A CB -0.524 18.528 19.000 0.086 0.000 0.815 286 A HN 0.412 nan 8.150 nan 0.000 0.443 287 F N 0.177 120.158 119.950 0.051 0.000 2.046 287 F HA -0.260 4.275 4.527 0.012 0.000 0.297 287 F C 2.220 178.078 175.800 0.096 0.000 1.123 287 F CA 2.503 60.536 58.000 0.055 0.000 1.199 287 F CB -0.753 38.262 39.000 0.025 0.000 0.972 287 F HN 0.503 nan 8.300 nan 0.000 0.474 288 H N -0.220 118.932 119.070 0.137 0.000 2.267 288 H HA -0.231 4.331 4.556 0.009 0.000 0.297 288 H C 2.672 177.952 175.328 -0.079 0.000 1.080 288 H CA 1.687 57.750 56.048 0.026 0.000 1.278 288 H CB -0.250 29.580 29.762 0.113 0.000 1.365 288 H HN 0.229 nan 8.280 nan 0.000 0.489 289 R N 0.297 120.813 120.500 0.026 0.000 2.091 289 R HA -0.188 4.158 4.340 0.010 0.000 0.238 289 R C 2.320 178.563 176.300 -0.095 0.000 1.136 289 R CA 1.952 57.997 56.100 -0.091 0.000 0.959 289 R CB -0.107 30.136 30.300 -0.096 0.000 0.856 289 R HN 0.323 nan 8.270 nan 0.000 0.437 290 E N 0.216 120.369 120.200 -0.079 0.000 2.072 290 E HA -0.154 4.202 4.350 0.010 0.000 0.191 290 E C 1.910 178.460 176.600 -0.085 0.000 0.985 290 E CA 1.449 57.803 56.400 -0.076 0.000 0.801 290 E CB -0.044 29.638 29.700 -0.030 0.000 0.750 290 E HN 0.230 nan 8.360 nan 0.000 0.452 291 M N -0.197 119.302 119.600 -0.168 0.000 2.106 291 M HA -0.163 4.323 4.480 0.010 0.000 0.259 291 M C 2.171 178.430 176.300 -0.069 0.000 1.068 291 M CA 1.181 56.385 55.300 -0.160 0.000 1.100 291 M CB -0.799 31.646 32.600 -0.259 0.000 1.351 291 M HN 0.109 nan 8.290 nan 0.000 0.404 292 V N 0.063 119.947 119.914 -0.050 0.000 2.300 292 V HA -0.169 3.957 4.120 0.010 0.000 0.241 292 V C 2.462 178.513 176.094 -0.072 0.000 1.034 292 V CA 1.093 63.370 62.300 -0.040 0.000 1.021 292 V CB -0.561 31.248 31.823 -0.023 0.000 0.662 292 V HN 0.389 nan 8.190 nan 0.000 0.458 293 L N -0.527 120.617 121.223 -0.131 0.000 2.265 293 L HA -0.147 4.199 4.340 0.010 0.000 0.215 293 L C 1.686 178.444 176.870 -0.187 0.000 1.117 293 L CA 1.640 56.356 54.840 -0.206 0.000 0.782 293 L CB -0.498 41.362 42.059 -0.332 0.000 0.914 293 L HN 0.508 nan 8.230 nan 0.000 0.441 294 H N -0.818 118.222 119.070 -0.049 0.000 2.512 294 H HA 0.185 4.747 4.556 0.010 0.000 0.276 294 H C -0.064 175.226 175.328 -0.063 0.000 1.126 294 H CA -0.512 55.509 56.048 -0.044 0.000 1.060 294 H CB 0.375 30.124 29.762 -0.021 0.000 1.646 294 H HN 0.183 nan 8.280 nan 0.000 0.571 295 N N 2.150 120.860 118.700 0.017 0.000 2.699 295 N HA -0.195 4.551 4.740 0.010 0.000 0.256 295 N C -0.708 174.777 175.510 -0.041 0.000 0.993 295 N CA 0.908 53.925 53.050 -0.055 0.000 0.759 295 N CB -0.553 37.841 38.487 -0.155 0.000 0.906 295 N HN 0.546 nan 8.380 nan 0.000 0.541 296 K N 0.328 120.720 120.400 -0.013 0.000 2.106 296 K HA 0.765 5.091 4.320 0.010 0.000 0.246 296 K C 0.116 176.702 176.600 -0.023 0.000 0.987 296 K CA -0.509 55.774 56.287 -0.006 0.000 0.904 296 K CB 1.422 33.921 32.500 -0.002 0.000 1.071 296 K HN 0.251 nan 8.250 nan 0.000 0.453 297 A N 1.814 124.630 122.820 -0.007 0.000 2.454 297 A HA 0.696 5.022 4.320 0.010 0.000 0.302 297 A C -1.344 176.251 177.584 0.018 0.000 1.079 297 A CA -0.792 51.246 52.037 0.001 0.000 0.731 297 A CB 0.888 19.893 19.000 0.007 0.000 1.299 297 A HN 0.579 nan 8.150 nan 0.000 0.413 298 L N 1.590 122.828 121.223 0.025 0.000 2.356 298 L HA 0.636 4.982 4.340 0.010 0.000 0.277 298 L C -1.216 175.679 176.870 0.041 0.000 0.996 298 L CA -0.869 53.996 54.840 0.042 0.000 0.822 298 L CB 2.104 44.205 42.059 0.069 0.000 1.256 298 L HN 0.446 nan 8.230 nan 0.000 0.413 299 V N 2.020 121.956 119.914 0.037 0.000 2.482 299 V HA 0.543 4.669 4.120 0.010 0.000 0.295 299 V C 0.433 176.523 176.094 -0.007 0.000 1.026 299 V CA -0.591 61.730 62.300 0.035 0.000 0.856 299 V CB 1.749 33.617 31.823 0.074 0.000 1.001 299 V HN 0.845 nan 8.190 nan 0.000 0.424 300 G N 2.252 111.037 108.800 -0.025 0.000 2.420 300 G HA2 0.568 4.534 3.960 0.010 0.000 0.284 300 G HA3 0.568 4.534 3.960 0.010 0.000 0.284 300 G C -0.424 174.410 174.900 -0.111 0.000 1.177 300 G CA -0.243 44.818 45.100 -0.065 0.000 0.841 300 G HN 0.748 nan 8.290 nan 0.000 0.527 301 S N -0.343 115.270 115.700 -0.146 0.000 2.546 301 S HA 0.617 5.093 4.470 0.010 0.000 0.272 301 S C -1.382 173.116 174.600 -0.169 0.000 1.140 301 S CA -0.591 57.485 58.200 -0.207 0.000 0.920 301 S CB 1.885 64.948 63.200 -0.228 0.000 1.083 301 S HN 1.100 nan 8.310 nan 0.000 0.476 302 V N 5.928 125.732 119.914 -0.184 0.000 2.888 302 V HA 0.658 4.784 4.120 0.010 0.000 0.309 302 V C 0.015 176.016 176.094 -0.154 0.000 1.114 302 V CA 0.195 62.409 62.300 -0.144 0.000 0.940 302 V CB 1.398 33.145 31.823 -0.127 0.000 1.021 302 V HN 1.256 nan 8.190 nan 0.000 0.426 303 N N 2.914 121.550 118.700 -0.107 0.000 5.393 303 N HA -0.162 4.584 4.740 0.010 0.000 0.330 303 N C -0.633 174.866 175.510 -0.017 0.000 0.915 303 N CA 1.015 54.026 53.050 -0.065 0.000 1.070 303 N CB -0.799 37.601 38.487 -0.145 0.000 0.848 303 N HN 1.852 nan 8.380 nan 0.000 0.486 304 S N -1.354 114.418 115.700 0.120 0.000 2.645 304 S HA 0.562 5.038 4.470 0.010 0.000 0.268 304 S C -1.290 173.675 174.600 0.610 0.000 1.110 304 S CA -0.591 57.784 58.200 0.291 0.000 0.823 304 S CB 2.238 65.549 63.200 0.184 0.000 1.091 304 S HN 0.985 nan 8.310 nan 0.000 0.466 305 H N -1.068 118.416 119.070 0.690 0.000 3.048 305 H HA 0.701 5.262 4.556 0.010 0.000 0.296 305 H C 1.170 176.704 175.328 0.343 0.000 1.508 305 H CA -0.041 56.238 56.048 0.384 0.000 1.250 305 H CB 0.860 30.731 29.762 0.182 0.000 1.896 305 H HN 0.403 nan 8.280 nan 0.000 0.604 306 V N 0.716 120.385 119.914 -0.408 0.000 2.282 306 V HA -0.272 3.854 4.120 0.010 0.000 0.249 306 V C 1.714 177.787 176.094 -0.035 0.000 1.057 306 V CA 2.565 64.692 62.300 -0.289 0.000 1.032 306 V CB -0.593 30.994 31.823 -0.393 0.000 0.645 306 V HN 0.702 nan 8.190 nan 0.000 0.447 307 E N -0.198 119.935 120.200 -0.110 0.000 2.097 307 E HA -0.243 4.113 4.350 0.010 0.000 0.196 307 E C 1.946 178.511 176.600 -0.058 0.000 1.000 307 E CA 2.032 58.356 56.400 -0.127 0.000 0.804 307 E CB -0.602 28.959 29.700 -0.230 0.000 0.740 307 E HN 0.836 nan 8.360 nan 0.000 0.454 308 H N -1.274 117.915 119.070 0.198 0.000 2.423 308 H HA -0.007 4.555 4.556 0.010 0.000 0.297 308 H C 1.504 176.910 175.328 0.129 0.000 1.075 308 H CA 0.985 57.127 56.048 0.156 0.000 1.342 308 H CB -0.164 29.688 29.762 0.150 0.000 1.395 308 H HN 0.080 nan 8.280 nan 0.000 0.530 309 F N 1.348 121.364 119.950 0.109 0.000 2.186 309 F HA -0.102 4.431 4.527 0.010 0.000 0.299 309 F C 2.262 178.077 175.800 0.025 0.000 1.090 309 F CA 1.116 59.150 58.000 0.056 0.000 1.307 309 F CB -0.232 38.781 39.000 0.021 0.000 1.019 309 F HN 0.193 nan 8.300 nan 0.000 0.489 310 E N 0.106 120.420 120.200 0.190 0.000 2.051 310 E HA -0.197 4.159 4.350 0.010 0.000 0.192 310 E C 2.467 179.115 176.600 0.079 0.000 0.991 310 E CA 1.049 57.507 56.400 0.096 0.000 0.799 310 E CB -0.415 29.317 29.700 0.052 0.000 0.748 310 E HN 0.347 nan 8.360 nan 0.000 0.449 311 A N 1.716 124.590 122.820 0.089 0.000 1.908 311 A HA -0.193 4.133 4.320 0.010 0.000 0.218 311 A C 2.434 180.063 177.584 0.075 0.000 1.181 311 A CA 1.879 53.966 52.037 0.083 0.000 0.627 311 A CB -0.722 18.344 19.000 0.110 0.000 0.818 311 A HN 0.304 nan 8.150 nan 0.000 0.445 312 A N -0.237 122.625 122.820 0.070 0.000 1.940 312 A HA -0.153 4.173 4.320 0.010 0.000 0.219 312 A C 2.457 180.089 177.584 0.079 0.000 1.176 312 A CA 2.712 54.778 52.037 0.048 0.000 0.631 312 A CB -1.520 17.465 19.000 -0.026 0.000 0.814 312 A HN 0.868 nan 8.150 nan 0.000 0.446 313 T N -2.528 112.062 114.554 0.060 0.000 2.788 313 T HA -0.124 4.232 4.350 0.010 0.000 0.268 313 T C 1.692 176.452 174.700 0.100 0.000 1.044 313 T CA 1.635 63.763 62.100 0.047 0.000 1.139 313 T CB -0.831 68.038 68.868 0.002 0.000 0.867 313 T HN 0.089 nan 8.240 nan 0.000 0.454 314 V N 1.882 121.843 119.914 0.078 0.000 2.307 314 V HA -0.159 3.967 4.120 0.010 0.000 0.245 314 V C 3.102 179.241 176.094 0.075 0.000 1.045 314 V CA 2.310 64.651 62.300 0.070 0.000 1.024 314 V CB -1.344 30.509 31.823 0.049 0.000 0.651 314 V HN 0.566 nan 8.190 nan 0.000 0.449 315 T N 0.246 114.843 114.554 0.071 0.000 2.720 315 T HA -0.241 4.115 4.350 0.010 0.000 0.268 315 T C 1.684 176.411 174.700 0.044 0.000 1.037 315 T CA 2.096 64.220 62.100 0.040 0.000 1.144 315 T CB -0.471 68.414 68.868 0.028 0.000 0.864 315 T HN 0.439 nan 8.240 nan 0.000 0.444 316 F N 2.213 122.136 119.950 -0.045 0.000 2.091 316 F HA -0.228 4.305 4.527 0.010 0.000 0.299 316 F C 2.411 178.181 175.800 -0.049 0.000 1.103 316 F CA 1.663 59.631 58.000 -0.053 0.000 1.228 316 F CB -0.906 38.061 39.000 -0.056 0.000 0.984 316 F HN 0.085 nan 8.300 nan 0.000 0.477 317 T N 0.092 114.773 114.554 0.211 0.000 2.803 317 T HA -0.211 4.145 4.350 0.010 0.000 0.269 317 T C 1.782 176.460 174.700 -0.037 0.000 1.052 317 T CA 1.750 63.913 62.100 0.106 0.000 1.136 317 T CB -0.264 68.670 68.868 0.110 0.000 0.864 317 T HN 0.306 nan 8.240 nan 0.000 0.467 318 K N 0.276 120.640 120.400 -0.061 0.000 2.418 318 K HA 0.201 4.527 4.320 0.010 0.000 0.195 318 K C 0.304 176.809 176.600 -0.160 0.000 1.035 318 K CA 0.068 56.303 56.287 -0.087 0.000 1.003 318 K CB -0.008 32.455 32.500 -0.061 0.000 0.793 318 K HN 0.328 nan 8.250 nan 0.000 0.494 319 L N 3.209 124.281 121.223 -0.252 0.000 2.455 319 L HA 0.114 4.460 4.340 0.010 0.000 0.272 319 L C -2.147 174.536 176.870 -0.312 0.000 1.174 319 L CA -2.054 52.582 54.840 -0.341 0.000 0.869 319 L CB -0.115 41.698 42.059 -0.411 0.000 1.130 319 L HN -0.141 nan 8.230 nan 0.000 0.474 320 P HA 0.043 nan 4.420 nan 0.000 0.268 320 P C -0.022 177.088 177.300 -0.316 0.000 1.205 320 P CA -0.352 62.574 63.100 -0.290 0.000 0.771 320 P CB 0.573 32.025 31.700 -0.413 0.000 0.858 321 K N 2.509 122.820 120.400 -0.149 0.000 2.057 321 K HA -0.111 4.215 4.320 0.010 0.000 0.206 321 K C 1.972 178.534 176.600 -0.063 0.000 1.050 321 K CA 1.570 57.801 56.287 -0.094 0.000 0.935 321 K CB -0.888 31.610 32.500 -0.002 0.000 0.715 321 K HN 0.736 nan 8.250 nan 0.000 0.439 322 W N 0.590 121.903 121.300 0.022 0.000 2.342 322 W HA -0.218 4.448 4.660 0.009 0.000 0.297 322 W C 1.751 178.290 176.519 0.033 0.000 1.213 322 W CA 0.558 57.916 57.345 0.021 0.000 1.251 322 W CB -1.233 28.243 29.460 0.027 0.000 1.136 322 W HN -0.020 nan 8.180 nan 0.000 0.526 323 F N 2.175 121.365 119.950 -1.266 0.000 2.113 323 F HA -0.115 4.418 4.527 0.009 0.000 0.297 323 F C 2.478 177.958 175.800 -0.533 0.000 1.103 323 F CA 2.237 59.438 58.000 -1.332 0.000 1.248 323 F CB -0.839 37.275 39.000 -1.477 0.000 0.999 323 F HN -0.243 nan 8.300 nan 0.000 0.475 324 L N 0.250 121.215 121.223 -0.430 0.000 2.042 324 L HA -0.231 4.115 4.340 0.010 0.000 0.210 324 L C 2.416 179.126 176.870 -0.267 0.000 1.076 324 L CA 1.815 56.440 54.840 -0.359 0.000 0.749 324 L CB -0.856 41.055 42.059 -0.246 0.000 0.893 324 L HN 0.213 nan 8.230 nan 0.000 0.432 325 E N -0.043 120.057 120.200 -0.166 0.000 2.051 325 E HA -0.227 4.129 4.350 0.010 0.000 0.192 325 E C 1.755 178.306 176.600 -0.081 0.000 0.991 325 E CA 1.484 57.842 56.400 -0.069 0.000 0.799 325 E CB -0.021 29.687 29.700 0.014 0.000 0.748 325 E HN 0.461 nan 8.360 nan 0.000 0.449 326 D N 0.287 120.627 120.400 -0.101 0.000 2.194 326 D HA -0.090 4.555 4.640 0.010 0.000 0.204 326 D C 1.909 178.096 176.300 -0.188 0.000 0.964 326 D CA 0.358 54.317 54.000 -0.068 0.000 0.846 326 D CB -0.110 40.744 40.800 0.090 0.000 0.962 326 D HN 0.045 nan 8.370 nan 0.000 0.490 327 L N 0.482 121.455 121.223 -0.418 0.000 2.046 327 L HA -0.053 4.292 4.340 0.010 0.000 0.208 327 L C 0.493 177.256 176.870 -0.180 0.000 1.077 327 L CA 1.008 55.592 54.840 -0.426 0.000 0.747 327 L CB 0.129 41.726 42.059 -0.771 0.000 0.896 327 L HN -0.232 nan 8.230 nan 0.000 0.432 328 V N 0.922 120.761 119.914 -0.124 0.000 2.356 328 V HA 0.097 4.223 4.120 0.010 0.000 0.258 328 V C 1.445 177.527 176.094 -0.020 0.000 1.065 328 V CA 0.565 62.865 62.300 -0.001 0.000 0.935 328 V CB 0.103 31.987 31.823 0.102 0.000 1.061 328 V HN 0.556 nan 8.190 nan 0.000 0.484 329 T N 0.751 115.295 114.554 -0.018 0.000 3.054 329 T HA 0.279 4.635 4.350 0.010 0.000 0.259 329 T C 0.834 175.514 174.700 -0.034 0.000 1.092 329 T CA 0.583 62.673 62.100 -0.018 0.000 1.121 329 T CB 0.398 69.264 68.868 -0.002 0.000 0.912 329 T HN 0.861 nan 8.240 nan 0.000 0.489 330 G N 0.358 109.113 108.800 -0.074 0.000 2.761 330 G HA2 0.510 4.475 3.960 0.010 0.000 0.296 330 G HA3 0.510 4.475 3.960 0.010 0.000 0.296 330 G C -1.724 172.923 174.900 -0.421 0.000 1.416 330 G CA -0.658 44.282 45.100 -0.267 0.000 1.105 330 G HN 0.216 nan 8.290 nan 0.000 0.565 331 V N 3.755 123.387 119.914 -0.469 0.000 2.370 331 V HA 0.489 4.614 4.120 0.010 0.000 0.283 331 V C -0.533 175.257 176.094 -0.507 0.000 1.023 331 V CA -0.864 61.206 62.300 -0.384 0.000 0.857 331 V CB 1.203 32.933 31.823 -0.154 0.000 0.985 331 V HN 0.715 nan 8.190 nan 0.000 0.443 332 H N 5.575 124.584 119.070 -0.102 0.000 2.466 332 H HA 0.404 4.966 4.556 0.010 0.000 0.338 332 H C -2.471 172.810 175.328 -0.079 0.000 1.091 332 H CA -2.044 53.958 56.048 -0.077 0.000 1.207 332 H CB 2.392 32.107 29.762 -0.078 0.000 1.466 332 H HN 0.408 nan 8.280 nan 0.000 0.493 333 P HA -0.080 nan 4.420 nan 0.000 0.269 333 P C 1.185 178.466 177.300 -0.030 0.000 1.215 333 P CA -0.450 62.637 63.100 -0.021 0.000 0.780 333 P CB 1.427 33.122 31.700 -0.008 0.000 0.898 334 L N 3.195 124.325 121.223 -0.154 0.000 2.081 334 L HA -0.245 4.101 4.340 0.010 0.000 0.212 334 L C 2.499 179.391 176.870 0.038 0.000 1.080 334 L CA 2.725 57.439 54.840 -0.209 0.000 0.754 334 L CB -1.594 40.200 42.059 -0.443 0.000 0.893 334 L HN 0.511 nan 8.230 nan 0.000 0.433 335 S N -1.098 114.615 115.700 0.021 0.000 2.387 335 S HA -0.166 4.310 4.470 0.010 0.000 0.230 335 S C 1.139 175.783 174.600 0.075 0.000 1.035 335 S CA 1.484 59.718 58.200 0.056 0.000 1.014 335 S CB -0.486 62.727 63.200 0.023 0.000 0.836 335 S HN 0.620 nan 8.310 nan 0.000 0.466 336 E N 0.871 121.105 120.200 0.056 0.000 3.646 336 E HA 0.250 4.605 4.350 0.010 0.000 0.211 336 E C 0.377 176.940 176.600 -0.062 0.000 1.034 336 E CA -0.327 56.061 56.400 -0.020 0.000 1.341 336 E CB 0.034 29.728 29.700 -0.010 0.000 1.202 336 E HN 0.747 nan 8.360 nan 0.000 0.447 337 F N 0.316 120.237 119.950 -0.048 0.000 2.293 337 F HA 0.058 4.590 4.527 0.009 0.000 0.300 337 F C 1.644 177.440 175.800 -0.007 0.000 1.086 337 F CA 0.741 58.715 58.000 -0.042 0.000 1.375 337 F CB -0.150 38.828 39.000 -0.036 0.000 1.045 337 F HN -0.041 nan 8.300 nan 0.000 0.516 338 E N 1.199 120.803 120.200 -0.993 0.000 2.130 338 E HA -0.223 4.132 4.350 0.010 0.000 0.196 338 E C 2.438 178.892 176.600 -0.243 0.000 0.998 338 E CA 1.283 57.300 56.400 -0.638 0.000 0.806 338 E CB -0.416 28.895 29.700 -0.648 0.000 0.738 338 E HN 0.566 nan 8.360 nan 0.000 0.459 339 A N 1.113 123.705 122.820 -0.379 0.000 2.024 339 A HA -0.165 4.161 4.320 0.010 0.000 0.220 339 A C 2.326 179.550 177.584 -0.600 0.000 1.164 339 A CA 1.564 53.304 52.037 -0.494 0.000 0.643 339 A CB -0.591 18.010 19.000 -0.665 0.000 0.806 339 A HN 0.319 nan 8.150 nan 0.000 0.451 340 A N -1.273 121.211 122.820 -0.560 0.000 2.019 340 A HA 0.032 4.358 4.320 0.010 0.000 0.219 340 A C 1.510 178.871 177.584 -0.371 0.000 1.164 340 A CA 1.205 53.022 52.037 -0.368 0.000 0.644 340 A CB -0.629 18.157 19.000 -0.357 0.000 0.805 340 A HN 0.510 nan 8.150 nan 0.000 0.449 341 F N 0.656 120.600 119.950 -0.010 0.000 2.660 341 F HA 0.156 4.689 4.527 0.009 0.000 0.302 341 F C 0.009 175.908 175.800 0.165 0.000 1.103 341 F CA -1.066 57.012 58.000 0.129 0.000 1.340 341 F CB -0.139 38.924 39.000 0.104 0.000 1.048 341 F HN -0.008 nan 8.300 nan 0.000 0.551 342 D N 1.364 121.846 120.400 0.137 0.000 2.571 342 D HA -0.050 4.596 4.640 0.010 0.000 0.231 342 D C -0.143 176.203 176.300 0.075 0.000 1.133 342 D CA 1.003 55.044 54.000 0.068 0.000 0.862 342 D CB 0.476 41.279 40.800 0.006 0.000 1.179 342 D HN 0.061 nan 8.370 nan 0.000 0.474 343 D N 1.410 121.813 120.400 0.005 0.000 2.336 343 D HA 0.254 4.900 4.640 0.010 0.000 0.248 343 D C -1.459 174.812 176.300 -0.048 0.000 1.326 343 D CA -0.621 53.335 54.000 -0.073 0.000 0.973 343 D CB 0.294 40.946 40.800 -0.247 0.000 1.255 343 D HN 0.367 nan 8.370 nan 0.000 0.558 344 D N 0.185 120.570 120.400 -0.025 0.000 2.626 344 D HA 0.293 4.939 4.640 0.010 0.000 0.278 344 D C 0.407 176.701 176.300 -0.011 0.000 1.211 344 D CA -0.558 53.431 54.000 -0.018 0.000 0.903 344 D CB 0.581 41.374 40.800 -0.012 0.000 1.408 344 D HN -0.195 nan 8.370 nan 0.000 0.454 345 D N -0.815 119.580 120.400 -0.009 0.000 2.149 345 D HA -0.111 4.535 4.640 0.010 0.000 0.198 345 D C 1.806 178.102 176.300 -0.006 0.000 0.990 345 D CA 2.384 56.380 54.000 -0.007 0.000 0.839 345 D CB -0.451 40.344 40.800 -0.008 0.000 0.948 345 D HN 0.637 nan 8.370 nan 0.000 0.460 346 T N -2.887 111.665 114.554 -0.004 0.000 3.148 346 T HA 0.037 4.393 4.350 0.010 0.000 0.253 346 T C 0.719 175.422 174.700 0.004 0.000 1.134 346 T CA 0.055 62.154 62.100 -0.002 0.000 1.051 346 T CB -0.149 68.718 68.868 -0.002 0.000 0.959 346 T HN -0.180 nan 8.240 nan 0.000 0.525 347 T N 2.155 116.714 114.554 0.008 0.000 2.733 347 T HA 0.572 4.928 4.350 0.010 0.000 0.294 347 T C 0.745 175.457 174.700 0.020 0.000 0.956 347 T CA -0.594 61.517 62.100 0.019 0.000 0.987 347 T CB 1.004 69.887 68.868 0.026 0.000 0.920 347 T HN 0.215 nan 8.240 nan 0.000 0.470 348 I N 1.355 121.935 120.570 0.015 0.000 3.649 348 I HA 0.334 4.510 4.170 0.010 0.000 0.234 348 I C 0.625 176.761 176.117 0.030 0.000 1.053 348 I CA -0.228 61.081 61.300 0.015 0.000 1.538 348 I CB 0.166 38.157 38.000 -0.014 0.000 1.445 348 I HN 0.275 nan 8.210 nan 0.000 0.464 349 K N 2.122 122.535 120.400 0.022 0.000 2.376 349 K HA 0.354 4.680 4.320 0.010 0.000 0.257 349 K C -0.665 175.944 176.600 0.014 0.000 0.939 349 K CA -0.371 55.944 56.287 0.046 0.000 0.809 349 K CB 1.275 33.833 32.500 0.098 0.000 1.121 349 K HN 0.396 nan 8.250 nan 0.000 0.425 350 T N 0.490 115.017 114.554 -0.044 0.000 2.942 350 T HA 0.933 5.289 4.350 0.010 0.000 0.289 350 T C -0.566 173.928 174.700 -0.344 0.000 1.044 350 T CA -0.801 61.225 62.100 -0.123 0.000 1.023 350 T CB 1.743 70.586 68.868 -0.042 0.000 1.123 350 T HN 0.616 nan 8.240 nan 0.000 0.512 351 A N 0.933 123.491 122.820 -0.436 0.000 2.594 351 A HA 0.785 5.110 4.320 0.010 0.000 0.291 351 A C -1.248 176.160 177.584 -0.294 0.000 1.105 351 A CA -1.100 50.576 52.037 -0.602 0.000 0.694 351 A CB 1.192 19.348 19.000 -1.407 0.000 1.291 351 A HN 0.894 nan 8.150 nan 0.000 0.410 352 I N 0.947 121.403 120.570 -0.191 0.000 2.378 352 I HA 0.340 4.516 4.170 0.010 0.000 0.291 352 I C 0.152 176.262 176.117 -0.012 0.000 0.992 352 I CA -0.211 61.043 61.300 -0.077 0.000 1.154 352 I CB 1.847 39.817 38.000 -0.050 0.000 1.315 352 I HN 0.801 nan 8.210 nan 0.000 0.448 353 E N 5.172 125.337 120.200 -0.058 0.000 2.130 353 E HA 0.222 4.578 4.350 0.010 0.000 0.284 353 E C -0.347 176.216 176.600 -0.062 0.000 1.018 353 E CA -0.217 56.192 56.400 0.015 0.000 0.817 353 E CB 0.675 30.374 29.700 -0.001 0.000 1.078 353 E HN 0.496 nan 8.360 nan 0.000 0.396 354 F N 2.210 122.149 119.950 -0.017 0.000 2.374 354 F HA 0.083 4.616 4.527 0.009 0.000 0.291 354 F C 1.041 176.812 175.800 -0.049 0.000 1.084 354 F CA 0.290 58.269 58.000 -0.035 0.000 1.413 354 F CB 0.459 39.428 39.000 -0.052 0.000 1.099 354 F HN 0.441 nan 8.300 nan 0.000 0.534 355 S N -1.774 114.003 115.700 0.129 0.000 2.643 355 S HA 0.606 5.082 4.470 0.010 0.000 0.270 355 S C -0.566 174.058 174.600 0.040 0.000 1.166 355 S CA -0.541 57.687 58.200 0.047 0.000 0.815 355 S CB 1.612 64.809 63.200 -0.005 0.000 1.139 355 S HN 0.066 nan 8.310 nan 0.000 0.472 356 T N -1.350 113.218 114.554 0.023 0.000 2.950 356 T HA 0.762 5.118 4.350 0.010 0.000 0.288 356 T C 0.335 175.042 174.700 0.012 0.000 1.035 356 T CA -0.748 61.365 62.100 0.022 0.000 1.028 356 T CB 1.021 69.901 68.868 0.020 0.000 1.109 356 T HN 0.705 nan 8.240 nan 0.000 0.514 357 V N 0.000 119.920 119.914 0.011 0.000 2.409 357 V HA 0.000 4.126 4.120 0.010 0.000 0.244 357 V CA 0.000 62.303 62.300 0.004 0.000 1.235 357 V CB 0.000 31.824 31.823 0.002 0.000 1.184 357 V HN 0.000 nan 8.190 nan 0.000 0.556