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 2jjm_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLKIGITCYP XXGGSGVVGT ELGKQLAERG HEIHFITSGL PXXXXKVYPN DATA SEQUENCE IYFHEVTVNX XXXFQYPPYD LALASKMAEV AQRENLDILH VHYAIPHAIC DATA SEQUENCE AYLAKQMIGE RIKIVTTLHG TDITVLGSDP SLNNLIRFGI EQSDVVTAVS DATA SEQUENCE HSLINETHEL VKPNKDIQTV YNFIDERVYF KRDMTQLKKE YGISXXXKIL DATA SEQUENCE IHISNFRKVK RVQDVVQAFA KIVTEVDAKL LLVGDGPEFC TILQLVKNLH DATA SEQUENCE IEDRVLFLGK QDNVAELLAM SDLMLLLSEK ESFGLVLLEA MACGVPCIGT DATA SEQUENCE RVGGIPEVIQ HGDTGYLCEV GDTTGVADQA IQLLKDEELH RNMGERARES DATA SEQUENCE VYEQFRSEKI VSQYETIYYD VLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.768 176.600 0.280 0.000 0.988 2 K CA 0.000 56.389 56.287 0.171 0.000 0.838 2 K CB 0.000 32.597 32.500 0.161 0.000 1.064 3 L N 1.346 122.799 121.223 0.384 0.000 2.482 3 L HA 0.459 4.799 4.340 0.000 0.000 0.263 3 L C -1.479 175.427 176.870 0.059 0.000 0.957 3 L CA -0.467 54.466 54.840 0.155 0.000 0.836 3 L CB 2.299 44.309 42.059 -0.080 0.000 1.324 3 L HN 0.217 nan 8.230 nan 0.000 0.406 4 K N 5.268 125.646 120.400 -0.037 0.000 2.299 4 K HA 0.590 4.910 4.320 0.000 0.000 0.268 4 K C -0.893 175.617 176.600 -0.151 0.000 1.075 4 K CA -0.377 55.885 56.287 -0.042 0.000 0.936 4 K CB 0.669 33.134 32.500 -0.059 0.000 1.228 4 K HN 0.312 nan 8.250 nan 0.000 0.454 5 I N 1.402 121.868 120.570 -0.174 0.000 2.525 5 I HA 0.414 4.584 4.170 0.000 0.000 0.301 5 I C 0.735 176.720 176.117 -0.220 0.000 0.992 5 I CA -0.887 60.232 61.300 -0.301 0.000 1.162 5 I CB 1.462 39.199 38.000 -0.439 0.000 1.332 5 I HN 0.540 nan 8.210 nan 0.000 0.458 6 G N 5.513 114.170 108.800 -0.238 0.000 2.487 6 G HA2 0.671 4.631 3.960 0.000 0.000 0.314 6 G HA3 0.671 4.631 3.960 0.000 0.000 0.314 6 G C -0.932 173.839 174.900 -0.216 0.000 1.267 6 G CA -0.233 44.747 45.100 -0.200 0.000 0.937 6 G HN 0.345 nan 8.290 nan 0.000 0.481 7 I N 1.121 121.504 120.570 -0.313 0.000 2.460 7 I HA 0.525 4.695 4.170 0.000 0.000 0.298 7 I C 0.307 176.373 176.117 -0.086 0.000 0.989 7 I CA -0.284 60.874 61.300 -0.237 0.000 1.173 7 I CB 2.507 40.256 38.000 -0.419 0.000 1.338 7 I HN 0.267 nan 8.210 nan 0.000 0.456 8 T N 4.730 119.240 114.554 -0.075 0.000 2.879 8 T HA 0.686 5.036 4.350 0.000 0.000 0.290 8 T C -0.844 173.677 174.700 -0.299 0.000 0.993 8 T CA -0.457 61.531 62.100 -0.186 0.000 0.975 8 T CB 0.932 69.612 68.868 -0.314 0.000 0.981 8 T HN 0.886 nan 8.240 nan 0.000 0.439 9 C N 1.521 120.631 119.300 -0.317 0.000 3.260 9 C HA 0.648 5.108 4.460 0.000 0.000 0.366 9 C C -2.017 172.851 174.990 -0.203 0.000 1.537 9 C CA -1.157 57.682 59.018 -0.298 0.000 1.160 9 C CB 0.279 27.897 27.740 -0.204 0.000 1.760 9 C HN 0.718 nan 8.230 nan 0.000 0.432 10 Y N 1.567 121.883 120.300 0.027 0.000 2.931 10 Y HA 0.521 5.071 4.550 0.000 0.000 0.330 10 Y C -1.797 174.066 175.900 -0.062 0.000 1.115 10 Y CA -1.999 56.098 58.100 -0.005 0.000 1.283 10 Y CB -0.879 37.561 38.460 -0.034 0.000 1.215 10 Y HN 0.570 nan 8.280 nan 0.000 0.534 15 G N 0.619 109.401 108.800 -0.029 0.000 2.395 15 G HA2 0.094 4.054 3.960 0.000 0.000 0.214 15 G HA3 0.094 4.054 3.960 0.000 0.000 0.214 15 G C 2.244 177.089 174.900 -0.092 0.000 1.177 15 G CA 2.617 47.705 45.100 -0.020 0.000 0.794 15 G HN 1.539 nan 8.290 nan 0.000 0.532 16 S N 0.982 116.544 115.700 -0.229 0.000 2.374 16 S HA -0.063 4.407 4.470 0.000 0.000 0.227 16 S C 2.464 176.923 174.600 -0.234 0.000 1.037 16 S CA 1.833 59.779 58.200 -0.424 0.000 1.024 16 S CB -1.065 61.915 63.200 -0.367 0.000 0.861 16 S HN 0.463 nan 8.310 nan 0.000 0.456 17 G N 1.597 110.319 108.800 -0.129 0.000 2.421 17 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 17 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 17 G C 1.481 176.307 174.900 -0.123 0.000 1.171 17 G CA 1.106 46.141 45.100 -0.108 0.000 0.775 17 G HN 0.505 nan 8.290 nan 0.000 0.543 18 V N 0.812 120.667 119.914 -0.099 0.000 2.231 18 V HA -0.237 3.883 4.120 0.000 0.000 0.248 18 V C 3.041 179.053 176.094 -0.137 0.000 1.054 18 V CA 1.893 64.137 62.300 -0.094 0.000 1.015 18 V CB -0.959 30.817 31.823 -0.078 0.000 0.638 18 V HN 0.255 nan 8.190 nan 0.000 0.444 19 V N 1.056 120.875 119.914 -0.159 0.000 2.261 19 V HA -0.184 3.936 4.120 0.000 0.000 0.246 19 V C 2.726 178.720 176.094 -0.166 0.000 1.047 19 V CA 2.291 64.470 62.300 -0.202 0.000 1.015 19 V CB -1.732 30.083 31.823 -0.014 0.000 0.642 19 V HN 0.604 nan 8.190 nan 0.000 0.446 20 G N -0.091 108.498 108.800 -0.351 0.000 2.476 20 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 20 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 20 G C 1.687 176.544 174.900 -0.072 0.000 1.164 20 G CA 1.832 46.600 45.100 -0.554 0.000 0.768 20 G HN 0.486 nan 8.290 nan 0.000 0.560 21 T N 0.527 115.066 114.554 -0.026 0.000 2.708 21 T HA -0.079 4.271 4.350 0.000 0.000 0.266 21 T C 2.216 177.003 174.700 0.144 0.000 1.037 21 T CA 1.623 63.759 62.100 0.060 0.000 1.146 21 T CB -0.162 68.645 68.868 -0.102 0.000 0.865 21 T HN 0.353 nan 8.240 nan 0.000 0.435 22 E N 1.033 121.282 120.200 0.081 0.000 2.072 22 E HA -0.068 4.282 4.350 0.000 0.000 0.191 22 E C 1.981 178.779 176.600 0.330 0.000 0.985 22 E CA 0.547 57.047 56.400 0.168 0.000 0.801 22 E CB -0.582 29.159 29.700 0.068 0.000 0.750 22 E HN 0.322 nan 8.360 nan 0.000 0.452 23 L N -0.122 121.331 121.223 0.384 0.000 2.079 23 L HA -0.018 4.322 4.340 0.000 0.000 0.210 23 L C 2.084 179.071 176.870 0.195 0.000 1.081 23 L CA 2.502 57.582 54.840 0.401 0.000 0.752 23 L CB -1.059 41.163 42.059 0.272 0.000 0.896 23 L HN 0.212 nan 8.230 nan 0.000 0.433 24 G N -0.905 107.993 108.800 0.163 0.000 2.403 24 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 24 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 24 G C 1.695 176.627 174.900 0.053 0.000 1.154 24 G CA 0.713 45.840 45.100 0.046 0.000 0.784 24 G HN 0.466 nan 8.290 nan 0.000 0.538 25 K N -0.130 120.330 120.400 0.100 0.000 2.026 25 K HA -0.126 4.194 4.320 0.000 0.000 0.208 25 K C 2.641 179.219 176.600 -0.038 0.000 1.048 25 K CA 1.327 57.567 56.287 -0.078 0.000 0.929 25 K CB -0.137 32.348 32.500 -0.024 0.000 0.713 25 K HN 0.183 nan 8.250 nan 0.000 0.439 26 Q N 0.738 120.592 119.800 0.090 0.000 2.002 26 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 26 Q C 2.360 178.421 176.000 0.101 0.000 0.988 26 Q CA 1.541 57.407 55.803 0.105 0.000 0.843 26 Q CB -0.460 28.345 28.738 0.111 0.000 0.908 26 Q HN 0.393 nan 8.270 nan 0.000 0.420 27 L N 0.392 121.687 121.223 0.121 0.000 2.129 27 L HA -0.241 4.099 4.340 0.000 0.000 0.212 27 L C 2.481 179.466 176.870 0.191 0.000 1.087 27 L CA 1.128 56.088 54.840 0.201 0.000 0.757 27 L CB -0.602 41.548 42.059 0.152 0.000 0.896 27 L HN 0.185 nan 8.230 nan 0.000 0.434 28 A N -0.048 122.814 122.820 0.070 0.000 1.855 28 A HA -0.209 4.111 4.320 0.000 0.000 0.215 28 A C 2.103 179.735 177.584 0.080 0.000 1.191 28 A CA 1.534 53.594 52.037 0.038 0.000 0.613 28 A CB -0.461 18.473 19.000 -0.110 0.000 0.829 28 A HN 0.460 nan 8.150 nan 0.000 0.442 29 E N -0.286 119.966 120.200 0.087 0.000 2.267 29 E HA -0.171 4.179 4.350 0.000 0.000 0.197 29 E C 1.554 178.207 176.600 0.089 0.000 0.998 29 E CA 0.808 57.290 56.400 0.137 0.000 0.830 29 E CB -0.172 29.621 29.700 0.155 0.000 0.751 29 E HN 0.507 nan 8.360 nan 0.000 0.491 30 R N -0.380 120.161 120.500 0.069 0.000 2.335 30 R HA 0.088 4.428 4.340 0.000 0.000 0.223 30 R C 1.010 177.239 176.300 -0.119 0.000 0.940 30 R CA 0.486 56.590 56.100 0.007 0.000 1.086 30 R CB 0.557 30.889 30.300 0.053 0.000 1.073 30 R HN 0.255 nan 8.270 nan 0.000 0.504 31 G N 0.576 109.342 108.800 -0.056 0.000 2.195 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 31 G C 0.097 174.951 174.900 -0.077 0.000 0.984 31 G CA -0.262 44.794 45.100 -0.074 0.000 0.633 31 G HN 0.379 nan 8.290 nan 0.000 0.525 32 H N 0.743 119.855 119.070 0.069 0.000 2.679 32 H HA 0.436 4.992 4.556 0.000 0.000 0.369 32 H C 0.385 175.738 175.328 0.042 0.000 1.178 32 H CA 0.460 56.538 56.048 0.050 0.000 1.419 32 H CB 1.055 30.834 29.762 0.029 0.000 1.458 32 H HN 0.480 nan 8.280 nan 0.000 0.605 33 E N 2.192 122.506 120.200 0.190 0.000 2.055 33 E HA 0.240 4.590 4.350 0.000 0.000 0.274 33 E C -0.865 175.795 176.600 0.100 0.000 0.949 33 E CA -0.739 55.753 56.400 0.154 0.000 0.775 33 E CB 0.125 29.942 29.700 0.195 0.000 1.097 33 E HN 0.261 nan 8.360 nan 0.000 0.404 34 I N 4.119 124.677 120.570 -0.021 0.000 2.396 34 I HA 0.151 4.321 4.170 0.000 0.000 0.292 34 I C -0.090 175.854 176.117 -0.289 0.000 0.999 34 I CA -0.320 60.867 61.300 -0.188 0.000 1.310 34 I CB 1.127 38.925 38.000 -0.336 0.000 1.404 34 I HN 0.525 nan 8.210 nan 0.000 0.496 35 H N 6.708 125.629 119.070 -0.247 0.000 2.866 35 H HA 0.279 4.835 4.556 0.000 0.000 0.287 35 H C -1.012 174.197 175.328 -0.198 0.000 1.106 35 H CA -0.525 55.473 56.048 -0.083 0.000 1.396 35 H CB 0.686 30.417 29.762 -0.051 0.000 1.469 35 H HN 0.294 nan 8.280 nan 0.000 0.500 36 F N 3.223 123.117 119.950 -0.093 0.000 2.506 36 F HA 0.146 4.673 4.527 0.000 0.000 0.371 36 F C 0.933 176.777 175.800 0.073 0.000 1.078 36 F CA -0.017 57.918 58.000 -0.109 0.000 1.195 36 F CB 0.432 39.235 39.000 -0.329 0.000 1.099 36 F HN 0.363 nan 8.300 nan 0.000 0.548 37 I N 3.813 124.502 120.570 0.197 0.000 2.428 37 I HA 0.293 4.464 4.170 0.000 0.000 0.279 37 I C -0.155 176.041 176.117 0.132 0.000 1.040 37 I CA -0.135 61.257 61.300 0.154 0.000 1.171 37 I CB 1.109 39.117 38.000 0.014 0.000 1.312 37 I HN 0.521 nan 8.210 nan 0.000 0.470 38 T N 2.963 117.637 114.554 0.199 0.000 3.159 38 T HA 0.222 4.572 4.350 0.000 0.000 0.343 38 T C -0.609 174.226 174.700 0.224 0.000 1.364 38 T CA -0.640 61.572 62.100 0.188 0.000 1.102 38 T CB 1.286 70.241 68.868 0.146 0.000 1.263 38 T HN 0.425 nan 8.240 nan 0.000 0.477 39 S N 2.914 118.778 115.700 0.273 0.000 2.411 39 S HA 0.723 5.193 4.470 0.000 0.000 0.304 39 S C 0.817 175.507 174.600 0.150 0.000 1.098 39 S CA 0.229 58.565 58.200 0.227 0.000 1.068 39 S CB 0.291 63.672 63.200 0.301 0.000 1.032 39 S HN 1.468 nan 8.310 nan 0.000 0.511 40 G N 1.877 110.739 108.800 0.103 0.000 2.512 40 G HA2 0.363 4.323 3.960 0.000 0.000 0.181 40 G HA3 0.363 4.323 3.960 0.000 0.000 0.181 40 G C -1.757 173.148 174.900 0.008 0.000 1.173 40 G CA -0.897 44.231 45.100 0.047 0.000 0.988 40 G HN 0.701 nan 8.290 nan 0.000 0.485 41 L N 2.073 123.280 121.223 -0.027 0.000 2.492 41 L HA 0.342 4.683 4.340 0.000 0.000 0.259 41 L C -2.303 174.498 176.870 -0.114 0.000 1.229 41 L CA -1.073 53.712 54.840 -0.090 0.000 0.903 41 L CB 1.565 43.567 42.059 -0.095 0.000 1.114 41 L HN 0.307 nan 8.230 nan 0.000 0.494 48 V N 2.345 122.180 119.914 -0.131 0.000 2.612 48 V HA 0.545 4.665 4.120 0.000 0.000 0.301 48 V C -2.033 173.973 176.094 -0.146 0.000 1.059 48 V CA -0.402 61.880 62.300 -0.030 0.000 0.886 48 V CB 1.219 33.023 31.823 -0.031 0.000 1.007 48 V HN 0.660 nan 8.190 nan 0.000 0.426 49 Y N 6.692 127.003 120.300 0.018 0.000 2.330 49 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 49 Y C -1.572 174.282 175.900 -0.076 0.000 1.036 49 Y CA -2.042 56.056 58.100 -0.004 0.000 1.125 49 Y CB 1.917 40.393 38.460 0.026 0.000 1.194 49 Y HN 0.486 nan 8.280 nan 0.000 0.469 50 P HA -0.100 nan 4.420 nan 0.000 0.226 50 P C 0.217 177.456 177.300 -0.102 0.000 1.153 50 P CA 1.114 64.189 63.100 -0.043 0.000 0.777 50 P CB 0.286 31.993 31.700 0.011 0.000 0.794 51 N N -0.560 118.133 118.700 -0.011 0.000 2.275 51 N HA 0.099 4.839 4.740 0.000 0.000 0.236 51 N C -0.314 175.171 175.510 -0.041 0.000 1.154 51 N CA -0.061 53.016 53.050 0.043 0.000 0.866 51 N CB 0.117 38.676 38.487 0.119 0.000 1.093 51 N HN 0.153 nan 8.380 nan 0.000 0.515 52 I N 1.260 121.694 120.570 -0.226 0.000 2.439 52 I HA 0.318 4.488 4.170 0.000 0.000 0.283 52 I C -1.119 174.738 176.117 -0.433 0.000 1.023 52 I CA -0.818 60.345 61.300 -0.228 0.000 1.100 52 I CB 0.975 38.930 38.000 -0.075 0.000 1.238 52 I HN -0.123 nan 8.210 nan 0.000 0.445 53 Y N 5.205 125.283 120.300 -0.369 0.000 2.420 53 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 53 Y C -0.518 175.169 175.900 -0.356 0.000 1.094 53 Y CA -0.666 57.268 58.100 -0.277 0.000 1.126 53 Y CB 1.768 40.015 38.460 -0.355 0.000 1.217 53 Y HN 0.301 nan 8.280 nan 0.000 0.462 54 F N 2.358 122.317 119.950 0.015 0.000 2.427 54 F HA 0.377 4.904 4.527 0.000 0.000 0.348 54 F C -0.076 175.677 175.800 -0.078 0.000 1.125 54 F CA -0.755 57.287 58.000 0.070 0.000 0.989 54 F CB 0.854 39.877 39.000 0.039 0.000 1.165 54 F HN 0.419 nan 8.300 nan 0.000 0.442 55 H N 2.760 122.002 119.070 0.287 0.000 2.457 55 H HA 0.306 4.862 4.556 0.000 0.000 0.335 55 H C -0.620 174.825 175.328 0.195 0.000 1.115 55 H CA -0.592 55.583 56.048 0.212 0.000 1.219 55 H CB 2.389 32.247 29.762 0.160 0.000 1.471 55 H HN 0.571 nan 8.280 nan 0.000 0.491 56 E N 3.049 123.399 120.200 0.251 0.000 2.238 56 E HA 0.241 4.591 4.350 0.000 0.000 0.267 56 E C -1.169 175.535 176.600 0.174 0.000 0.887 56 E CA -0.900 55.622 56.400 0.204 0.000 0.769 56 E CB 2.234 32.031 29.700 0.161 0.000 1.187 56 E HN 0.251 nan 8.360 nan 0.000 0.416 57 V N 3.623 123.645 119.914 0.180 0.000 2.427 57 V HA 0.172 4.292 4.120 0.000 0.000 0.268 57 V C 0.383 176.573 176.094 0.161 0.000 1.046 57 V CA -0.186 62.208 62.300 0.158 0.000 0.970 57 V CB 0.399 32.325 31.823 0.171 0.000 1.001 57 V HN 0.729 nan 8.190 nan 0.000 0.476 58 T N 3.101 117.729 114.554 0.124 0.000 2.795 58 T HA 0.760 5.110 4.350 0.000 0.000 0.282 58 T C -0.385 174.382 174.700 0.111 0.000 0.980 58 T CA -0.658 61.509 62.100 0.112 0.000 1.012 58 T CB 1.545 70.467 68.868 0.091 0.000 0.936 58 T HN 0.331 nan 8.240 nan 0.000 0.457 59 V N 2.638 122.622 119.914 0.117 0.000 3.103 59 V HA 0.723 4.843 4.120 0.000 0.000 0.318 59 V C -0.349 175.811 176.094 0.109 0.000 1.114 59 V CA -1.167 61.203 62.300 0.116 0.000 1.020 59 V CB 1.813 33.713 31.823 0.130 0.000 1.085 59 V HN 1.015 nan 8.190 nan 0.000 0.446 66 Q N 1.426 121.369 119.800 0.239 0.000 2.020 66 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 66 Q C -0.574 175.327 176.000 -0.166 0.000 0.974 66 Q CA 1.599 57.392 55.803 -0.016 0.000 0.829 66 Q CB 0.219 28.941 28.738 -0.027 0.000 0.894 66 Q HN 0.542 nan 8.270 nan 0.000 0.433 67 Y N -0.204 120.077 120.300 -0.032 0.000 2.477 67 Y HA 0.293 4.843 4.550 0.000 0.000 0.347 67 Y C -2.029 173.755 175.900 -0.193 0.000 0.981 67 Y CA -3.044 55.013 58.100 -0.071 0.000 1.033 67 Y CB 1.464 39.891 38.460 -0.055 0.000 1.245 67 Y HN 0.032 nan 8.280 nan 0.000 0.455 68 P HA 0.127 nan 4.420 nan 0.000 0.265 68 P C -2.582 174.664 177.300 -0.090 0.000 1.222 68 P CA -1.146 61.923 63.100 -0.051 0.000 0.767 68 P CB 0.457 32.191 31.700 0.055 0.000 0.801 69 P HA -0.012 nan 4.420 nan 0.000 0.238 69 P C 0.674 177.969 177.300 -0.009 0.000 1.679 69 P CA -0.017 62.984 63.100 -0.165 0.000 1.080 69 P CB -0.765 30.770 31.700 -0.276 0.000 1.961 70 Y N 2.007 122.279 120.300 -0.045 0.000 2.181 70 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 70 Y C 1.577 177.495 175.900 0.030 0.000 1.146 70 Y CA 1.777 59.882 58.100 0.008 0.000 1.164 70 Y CB -0.277 38.198 38.460 0.024 0.000 0.982 70 Y HN 0.090 nan 8.280 nan 0.000 0.515 71 D N 0.449 120.800 120.400 -0.080 0.000 2.088 71 D HA -0.197 4.443 4.640 0.000 0.000 0.191 71 D C 2.188 178.390 176.300 -0.162 0.000 0.992 71 D CA 1.616 55.523 54.000 -0.156 0.000 0.831 71 D CB -0.639 40.159 40.800 -0.005 0.000 0.973 71 D HN 0.308 nan 8.370 nan 0.000 0.447 72 L N 1.232 122.407 121.223 -0.081 0.000 2.043 72 L HA -0.157 4.183 4.340 0.000 0.000 0.212 72 L C 2.525 179.353 176.870 -0.069 0.000 1.075 72 L CA 1.458 56.268 54.840 -0.050 0.000 0.752 72 L CB -1.220 40.830 42.059 -0.017 0.000 0.891 72 L HN -0.009 nan 8.230 nan 0.000 0.432 73 A N -0.996 121.771 122.820 -0.088 0.000 1.902 73 A HA -0.213 4.107 4.320 0.000 0.000 0.217 73 A C 2.273 179.785 177.584 -0.119 0.000 1.181 73 A CA 1.859 53.855 52.037 -0.068 0.000 0.623 73 A CB -0.824 18.159 19.000 -0.027 0.000 0.818 73 A HN 0.364 nan 8.150 nan 0.000 0.443 74 L N -0.358 120.706 121.223 -0.265 0.000 2.056 74 L HA 0.005 4.345 4.340 0.000 0.000 0.207 74 L C 2.618 179.406 176.870 -0.137 0.000 1.078 74 L CA 2.099 56.780 54.840 -0.264 0.000 0.749 74 L CB -0.814 40.939 42.059 -0.510 0.000 0.901 74 L HN 0.328 nan 8.230 nan 0.000 0.433 75 A N -1.408 121.344 122.820 -0.113 0.000 1.877 75 A HA -0.239 4.081 4.320 0.000 0.000 0.216 75 A C 2.527 180.077 177.584 -0.058 0.000 1.186 75 A CA 1.999 53.999 52.037 -0.062 0.000 0.620 75 A CB -1.252 17.726 19.000 -0.036 0.000 0.822 75 A HN 0.527 nan 8.150 nan 0.000 0.443 76 S N -0.697 114.973 115.700 -0.050 0.000 2.370 76 S HA -0.218 4.252 4.470 0.000 0.000 0.226 76 S C 2.142 176.718 174.600 -0.041 0.000 1.033 76 S CA 2.160 60.339 58.200 -0.036 0.000 1.011 76 S CB -0.276 62.915 63.200 -0.015 0.000 0.852 76 S HN 0.513 nan 8.310 nan 0.000 0.457 77 K N 0.777 121.152 120.400 -0.041 0.000 2.097 77 K HA 0.133 4.453 4.320 0.000 0.000 0.205 77 K C 2.103 178.658 176.600 -0.075 0.000 1.050 77 K CA 1.379 57.645 56.287 -0.036 0.000 0.938 77 K CB -0.381 32.116 32.500 -0.005 0.000 0.718 77 K HN 0.401 nan 8.250 nan 0.000 0.442 78 M N -0.331 119.220 119.600 -0.082 0.000 2.065 78 M HA -0.188 4.292 4.480 0.000 0.000 0.259 78 M C 2.169 178.399 176.300 -0.117 0.000 1.069 78 M CA 1.986 57.223 55.300 -0.105 0.000 1.110 78 M CB -0.411 32.138 32.600 -0.084 0.000 1.328 78 M HN 0.283 nan 8.290 nan 0.000 0.405 79 A N -0.216 122.548 122.820 -0.094 0.000 1.892 79 A HA -0.255 4.065 4.320 0.000 0.000 0.218 79 A C 2.022 179.547 177.584 -0.099 0.000 1.188 79 A CA 2.146 54.127 52.037 -0.093 0.000 0.631 79 A CB -0.950 18.006 19.000 -0.075 0.000 0.822 79 A HN 0.602 nan 8.150 nan 0.000 0.447 80 E N -0.167 119.982 120.200 -0.086 0.000 2.031 80 E HA -0.147 4.203 4.350 0.000 0.000 0.193 80 E C 2.001 178.526 176.600 -0.125 0.000 0.994 80 E CA 1.759 58.111 56.400 -0.080 0.000 0.800 80 E CB -0.175 29.497 29.700 -0.047 0.000 0.752 80 E HN 0.329 nan 8.360 nan 0.000 0.447 81 V N 1.621 121.426 119.914 -0.181 0.000 2.332 81 V HA -0.286 3.834 4.120 0.000 0.000 0.248 81 V C 2.552 178.465 176.094 -0.302 0.000 1.055 81 V CA 1.768 63.881 62.300 -0.311 0.000 1.038 81 V CB -1.001 30.517 31.823 -0.509 0.000 0.651 81 V HN 0.416 nan 8.190 nan 0.000 0.450 82 A N 0.981 123.659 122.820 -0.238 0.000 1.859 82 A HA -0.330 3.990 4.320 0.000 0.000 0.217 82 A C 2.275 179.747 177.584 -0.186 0.000 1.198 82 A CA 2.380 54.289 52.037 -0.214 0.000 0.629 82 A CB -0.655 18.247 19.000 -0.164 0.000 0.830 82 A HN 0.754 nan 8.150 nan 0.000 0.446 83 Q N -1.363 118.351 119.800 -0.144 0.000 2.378 83 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 83 Q C 2.090 178.021 176.000 -0.114 0.000 0.954 83 Q CA 1.011 56.744 55.803 -0.117 0.000 0.901 83 Q CB -0.181 28.504 28.738 -0.089 0.000 0.981 83 Q HN 0.655 nan 8.270 nan 0.000 0.483 84 R N 0.577 121.000 120.500 -0.129 0.000 2.062 84 R HA -0.044 4.296 4.340 0.000 0.000 0.226 84 R C 1.419 177.634 176.300 -0.141 0.000 1.125 84 R CA 1.312 57.345 56.100 -0.111 0.000 0.966 84 R CB 0.305 30.549 30.300 -0.094 0.000 0.861 84 R HN 0.247 nan 8.270 nan 0.000 0.433 85 E N 0.375 120.440 120.200 -0.224 0.000 2.489 85 E HA -0.019 4.331 4.350 0.000 0.000 0.193 85 E C -0.197 176.261 176.600 -0.237 0.000 1.057 85 E CA -0.047 56.182 56.400 -0.286 0.000 0.866 85 E CB 0.054 29.402 29.700 -0.586 0.000 0.916 85 E HN 0.266 nan 8.360 nan 0.000 0.500 86 N N 1.203 119.788 118.700 -0.192 0.000 2.708 86 N HA -0.179 4.561 4.740 0.000 0.000 0.255 86 N C -0.567 174.844 175.510 -0.164 0.000 1.046 86 N CA 0.345 53.306 53.050 -0.148 0.000 0.715 86 N CB -1.221 37.204 38.487 -0.103 0.000 0.895 86 N HN 0.213 nan 8.380 nan 0.000 0.545 87 L N 0.255 121.353 121.223 -0.208 0.000 2.452 87 L HA 0.092 4.432 4.340 0.000 0.000 0.267 87 L C 1.666 178.438 176.870 -0.164 0.000 1.188 87 L CA -0.167 54.547 54.840 -0.210 0.000 0.821 87 L CB 0.402 42.311 42.059 -0.249 0.000 1.102 87 L HN 0.134 nan 8.230 nan 0.000 0.470 88 D N 1.203 121.502 120.400 -0.169 0.000 2.414 88 D HA 0.200 4.840 4.640 0.000 0.000 0.237 88 D C 0.219 176.407 176.300 -0.186 0.000 0.975 88 D CA 1.082 54.989 54.000 -0.154 0.000 0.917 88 D CB 0.586 41.295 40.800 -0.151 0.000 1.061 88 D HN 0.190 nan 8.370 nan 0.000 0.480 89 I N 0.641 121.053 120.570 -0.264 0.000 2.603 89 I HA 0.251 4.421 4.170 0.000 0.000 0.300 89 I C -0.981 174.974 176.117 -0.271 0.000 1.017 89 I CA -0.808 60.309 61.300 -0.305 0.000 1.098 89 I CB 2.607 40.281 38.000 -0.544 0.000 1.279 89 I HN -0.202 nan 8.210 nan 0.000 0.437 90 L N 5.594 126.699 121.223 -0.198 0.000 2.377 90 L HA 0.408 4.749 4.340 0.000 0.000 0.270 90 L C -1.033 175.803 176.870 -0.056 0.000 0.991 90 L CA -0.107 54.652 54.840 -0.135 0.000 0.851 90 L CB 0.541 42.537 42.059 -0.105 0.000 1.218 90 L HN 0.598 nan 8.230 nan 0.000 0.420 91 H N 4.070 123.035 119.070 -0.174 0.000 2.556 91 H HA 0.625 5.181 4.556 0.000 0.000 0.310 91 H C -1.205 174.105 175.328 -0.031 0.000 1.057 91 H CA -0.735 55.251 56.048 -0.104 0.000 1.264 91 H CB 1.331 31.038 29.762 -0.093 0.000 1.404 91 H HN 0.459 nan 8.280 nan 0.000 0.462 92 V N 5.443 125.465 119.914 0.180 0.000 2.769 92 V HA 0.098 4.218 4.120 0.000 0.000 0.312 92 V C 0.347 176.457 176.094 0.026 0.000 1.058 92 V CA -0.360 61.986 62.300 0.076 0.000 0.952 92 V CB 1.886 33.764 31.823 0.091 0.000 1.019 92 V HN 0.928 nan 8.190 nan 0.000 0.445 93 H N 1.898 120.985 119.070 0.028 0.000 2.788 93 H HA 0.175 4.731 4.556 0.000 0.000 0.262 93 H C -0.448 175.091 175.328 0.351 0.000 0.968 93 H CA 0.278 56.426 56.048 0.166 0.000 1.218 93 H CB 1.262 31.066 29.762 0.070 0.000 1.443 93 H HN 0.574 nan 8.280 nan 0.000 0.478 94 Y N 0.365 120.915 120.300 0.416 0.000 2.596 94 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 94 Y C 1.141 177.138 175.900 0.162 0.000 1.167 94 Y CA -0.085 58.162 58.100 0.245 0.000 1.246 94 Y CB 1.208 39.763 38.460 0.157 0.000 1.347 94 Y HN -0.053 nan 8.280 nan 0.000 0.515 95 A N 1.597 124.338 122.820 -0.131 0.000 1.871 95 A HA 0.174 4.494 4.320 0.000 0.000 0.211 95 A C 0.170 177.763 177.584 0.015 0.000 1.207 95 A CA 0.831 52.837 52.037 -0.052 0.000 0.620 95 A CB -0.286 18.628 19.000 -0.144 0.000 0.860 95 A HN 0.444 nan 8.150 nan 0.000 0.450 96 I N 0.112 120.707 120.570 0.041 0.000 2.385 96 I HA 0.279 4.449 4.170 0.000 0.000 0.294 96 I C -1.965 174.164 176.117 0.020 0.000 0.988 96 I CA -2.155 59.182 61.300 0.062 0.000 1.265 96 I CB 0.989 39.043 38.000 0.091 0.000 1.388 96 I HN 0.053 nan 8.210 nan 0.000 0.480 97 P HA 0.014 nan 4.420 nan 0.000 0.234 97 P C 1.215 178.534 177.300 0.032 0.000 1.175 97 P CA 0.760 63.851 63.100 -0.016 0.000 0.801 97 P CB 0.090 31.818 31.700 0.047 0.000 0.891 98 H N 1.056 120.179 119.070 0.088 0.000 2.375 98 H HA -0.220 4.336 4.556 0.000 0.000 0.289 98 H C 1.908 177.265 175.328 0.047 0.000 1.121 98 H CA 1.807 57.881 56.048 0.043 0.000 1.207 98 H CB -1.473 28.308 29.762 0.031 0.000 1.355 98 H HN 0.133 nan 8.280 nan 0.000 0.486 99 A N 0.639 123.561 122.820 0.170 0.000 1.858 99 A HA -0.121 4.199 4.320 0.000 0.000 0.216 99 A C 2.719 180.375 177.584 0.120 0.000 1.190 99 A CA 1.770 53.869 52.037 0.103 0.000 0.617 99 A CB -0.794 18.235 19.000 0.048 0.000 0.827 99 A HN 0.264 nan 8.150 nan 0.000 0.443 100 I N -0.461 120.188 120.570 0.131 0.000 2.315 100 I HA -0.262 3.909 4.170 0.000 0.000 0.248 100 I C 2.479 178.719 176.117 0.204 0.000 1.117 100 I CA 0.999 62.415 61.300 0.193 0.000 1.404 100 I CB -0.375 37.725 38.000 0.167 0.000 1.071 100 I HN 0.401 nan 8.210 nan 0.000 0.419 101 C N 0.246 119.627 119.300 0.136 0.000 2.429 101 C HA -0.147 4.313 4.460 0.000 0.000 0.277 101 C C 3.109 178.143 174.990 0.073 0.000 1.262 101 C CA 0.903 59.973 59.018 0.087 0.000 1.733 101 C CB -1.402 26.371 27.740 0.055 0.000 2.010 101 C HN 0.595 nan 8.230 nan 0.000 0.483 102 A N -0.921 121.951 122.820 0.087 0.000 1.969 102 A HA -0.187 4.133 4.320 0.000 0.000 0.218 102 A C 1.938 179.565 177.584 0.072 0.000 1.169 102 A CA 1.598 53.664 52.037 0.050 0.000 0.635 102 A CB -0.841 18.187 19.000 0.047 0.000 0.810 102 A HN 0.688 nan 8.150 nan 0.000 0.445 103 Y N 0.441 120.750 120.300 0.014 0.000 2.114 103 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 103 Y C 1.952 177.874 175.900 0.037 0.000 1.143 103 Y CA 1.790 59.904 58.100 0.023 0.000 1.135 103 Y CB -0.450 38.053 38.460 0.072 0.000 0.980 103 Y HN 0.204 nan 8.280 nan 0.000 0.499 104 L N -0.132 121.068 121.223 -0.038 0.000 2.013 104 L HA -0.305 4.035 4.340 0.000 0.000 0.212 104 L C 2.803 179.580 176.870 -0.155 0.000 1.073 104 L CA 1.433 56.195 54.840 -0.130 0.000 0.753 104 L CB -1.107 40.959 42.059 0.011 0.000 0.890 104 L HN 0.421 nan 8.230 nan 0.000 0.432 105 A N -0.235 122.529 122.820 -0.094 0.000 1.892 105 A HA -0.302 4.018 4.320 0.000 0.000 0.218 105 A C 2.392 179.901 177.584 -0.126 0.000 1.188 105 A CA 2.224 54.204 52.037 -0.095 0.000 0.631 105 A CB -0.574 18.381 19.000 -0.075 0.000 0.822 105 A HN 0.335 nan 8.150 nan 0.000 0.447 106 K N -1.112 119.199 120.400 -0.147 0.000 2.009 106 K HA -0.216 4.104 4.320 0.000 0.000 0.210 106 K C 2.282 178.770 176.600 -0.187 0.000 1.049 106 K CA 1.695 57.891 56.287 -0.153 0.000 0.929 106 K CB -0.210 32.205 32.500 -0.142 0.000 0.714 106 K HN 0.449 nan 8.250 nan 0.000 0.440 107 Q N 0.083 119.702 119.800 -0.302 0.000 2.135 107 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 107 Q C 2.061 177.965 176.000 -0.159 0.000 0.981 107 Q CA 1.546 57.188 55.803 -0.268 0.000 0.856 107 Q CB -0.247 28.252 28.738 -0.398 0.000 0.902 107 Q HN 0.453 nan 8.270 nan 0.000 0.425 108 M N 0.181 119.695 119.600 -0.143 0.000 2.229 108 M HA -0.059 4.421 4.480 0.000 0.000 0.264 108 M C 1.671 177.923 176.300 -0.081 0.000 1.063 108 M CA 0.994 56.238 55.300 -0.094 0.000 1.114 108 M CB -0.060 32.492 32.600 -0.080 0.000 1.387 108 M HN 0.176 nan 8.290 nan 0.000 0.420 109 I N -3.136 117.380 120.570 -0.090 0.000 3.874 109 I HA 0.443 4.613 4.170 0.000 0.000 0.331 109 I C 0.757 176.831 176.117 -0.071 0.000 1.489 109 I CA -0.061 61.193 61.300 -0.077 0.000 1.187 109 I CB -0.770 37.179 38.000 -0.084 0.000 1.150 109 I HN 0.371 nan 8.210 nan 0.000 0.412 110 G N 1.777 110.535 108.800 -0.070 0.000 2.179 110 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 110 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 110 G C 0.252 175.117 174.900 -0.059 0.000 1.010 110 G CA 0.488 45.553 45.100 -0.059 0.000 0.736 110 G HN 0.757 nan 8.290 nan 0.000 0.513 111 E N -2.299 117.856 120.200 -0.075 0.000 2.971 111 E HA -0.256 4.094 4.350 0.000 0.000 0.278 111 E C 1.017 177.582 176.600 -0.058 0.000 1.009 111 E CA 0.972 57.332 56.400 -0.067 0.000 0.862 111 E CB -0.822 28.849 29.700 -0.050 0.000 1.436 111 E HN 0.792 nan 8.360 nan 0.000 0.434 112 R N 0.756 121.218 120.500 -0.063 0.000 4.263 112 R HA 0.312 4.652 4.340 0.000 0.000 0.248 112 R C 0.188 176.446 176.300 -0.071 0.000 1.796 112 R CA 0.185 56.250 56.100 -0.060 0.000 1.518 112 R CB 0.200 30.465 30.300 -0.058 0.000 1.342 112 R HN 0.069 nan 8.270 nan 0.000 0.706 113 I N 0.431 120.957 120.570 -0.073 0.000 2.882 113 I HA 0.212 4.382 4.170 0.000 0.000 0.298 113 I C -1.489 174.582 176.117 -0.077 0.000 1.462 113 I CA -0.825 60.423 61.300 -0.086 0.000 1.000 113 I CB 2.544 40.483 38.000 -0.101 0.000 1.340 113 I HN 0.021 nan 8.210 nan 0.000 0.462 114 K N 6.383 126.730 120.400 -0.089 0.000 2.235 114 K HA 0.583 4.903 4.320 0.000 0.000 0.266 114 K C -0.753 175.797 176.600 -0.084 0.000 0.980 114 K CA -0.523 55.718 56.287 -0.077 0.000 0.849 114 K CB 1.735 34.190 32.500 -0.075 0.000 1.098 114 K HN 0.452 nan 8.250 nan 0.000 0.445 115 I N 2.701 123.236 120.570 -0.059 0.000 2.331 115 I HA 0.204 4.374 4.170 0.000 0.000 0.292 115 I C -0.191 175.895 176.117 -0.051 0.000 0.998 115 I CA -0.980 60.291 61.300 -0.048 0.000 1.267 115 I CB 1.402 39.392 38.000 -0.018 0.000 1.386 115 I HN 0.017 nan 8.210 nan 0.000 0.476 116 V N 5.336 125.216 119.914 -0.057 0.000 2.378 116 V HA 0.342 4.462 4.120 0.000 0.000 0.288 116 V C -0.027 176.066 176.094 -0.001 0.000 1.016 116 V CA -0.425 61.820 62.300 -0.091 0.000 0.840 116 V CB 1.684 33.358 31.823 -0.249 0.000 0.994 116 V HN 0.721 nan 8.190 nan 0.000 0.431 117 T N 3.372 117.920 114.554 -0.010 0.000 2.771 117 T HA 0.427 4.777 4.350 0.000 0.000 0.281 117 T C 0.071 174.771 174.700 0.000 0.000 0.982 117 T CA -0.269 61.843 62.100 0.020 0.000 0.978 117 T CB 1.283 70.142 68.868 -0.014 0.000 0.930 117 T HN 0.622 nan 8.240 nan 0.000 0.447 118 T N 4.545 119.087 114.554 -0.019 0.000 2.771 118 T HA 0.530 4.880 4.350 0.000 0.000 0.281 118 T C 0.205 174.863 174.700 -0.069 0.000 0.982 118 T CA -0.571 61.489 62.100 -0.067 0.000 0.978 118 T CB 0.426 69.201 68.868 -0.155 0.000 0.930 118 T HN 0.319 nan 8.240 nan 0.000 0.447 119 L N 3.482 124.614 121.223 -0.153 0.000 2.431 119 L HA 0.635 4.975 4.340 0.000 0.000 0.260 119 L C 0.622 177.349 176.870 -0.238 0.000 1.098 119 L CA -0.925 53.831 54.840 -0.140 0.000 0.800 119 L CB 0.797 42.759 42.059 -0.162 0.000 1.210 119 L HN 0.622 nan 8.230 nan 0.000 0.465 120 H N -0.831 118.188 119.070 -0.085 0.000 3.110 120 H HA 0.140 4.696 4.556 0.000 0.000 0.277 120 H C 0.574 175.911 175.328 0.014 0.000 1.571 120 H CA -0.028 56.031 56.048 0.018 0.000 1.206 120 H CB 1.175 31.035 29.762 0.162 0.000 1.852 120 H HN 0.634 nan 8.280 nan 0.000 0.629 121 G N -0.274 108.694 108.800 0.281 0.000 2.511 121 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 121 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 121 G C 1.330 176.311 174.900 0.135 0.000 1.218 121 G CA 2.187 47.395 45.100 0.181 0.000 0.788 121 G HN 0.600 nan 8.290 nan 0.000 0.560 122 T N 0.934 115.623 114.554 0.225 0.000 2.896 122 T HA -0.066 4.284 4.350 0.000 0.000 0.263 122 T C 1.972 176.778 174.700 0.177 0.000 1.050 122 T CA 1.535 63.771 62.100 0.227 0.000 1.140 122 T CB -0.380 68.668 68.868 0.299 0.000 0.877 122 T HN 0.465 nan 8.240 nan 0.000 0.457 123 D N 1.639 122.034 120.400 -0.008 0.000 2.190 123 D HA -0.123 4.517 4.640 0.000 0.000 0.200 123 D C 1.702 177.910 176.300 -0.152 0.000 0.992 123 D CA 0.971 54.750 54.000 -0.367 0.000 0.854 123 D CB -0.428 39.594 40.800 -1.298 0.000 0.936 123 D HN 0.401 nan 8.370 nan 0.000 0.462 124 I N 0.163 120.665 120.570 -0.113 0.000 2.899 124 I HA -0.074 4.096 4.170 0.000 0.000 0.257 124 I C 2.401 178.510 176.117 -0.013 0.000 1.115 124 I CA 0.738 61.998 61.300 -0.067 0.000 1.451 124 I CB -0.597 37.355 38.000 -0.080 0.000 1.251 124 I HN -0.086 nan 8.210 nan 0.000 0.456 125 T N 0.152 114.713 114.554 0.011 0.000 2.544 125 T HA -0.255 4.095 4.350 0.000 0.000 0.264 125 T C 1.883 176.608 174.700 0.040 0.000 1.096 125 T CA 2.450 64.571 62.100 0.035 0.000 1.181 125 T CB -0.571 68.333 68.868 0.059 0.000 0.864 125 T HN 0.227 nan 8.240 nan 0.000 0.415 126 V N 0.174 120.123 119.914 0.058 0.000 2.575 126 V HA 0.179 4.299 4.120 0.000 0.000 0.242 126 V C 2.233 178.358 176.094 0.052 0.000 1.045 126 V CA 0.843 63.178 62.300 0.057 0.000 1.065 126 V CB -0.427 31.438 31.823 0.071 0.000 0.717 126 V HN 0.476 nan 8.190 nan 0.000 0.467 127 L N 0.879 122.141 121.223 0.064 0.000 1.994 127 L HA -0.008 4.332 4.340 0.000 0.000 0.208 127 L C 2.713 179.600 176.870 0.028 0.000 1.071 127 L CA 1.889 56.762 54.840 0.055 0.000 0.745 127 L CB -1.286 40.818 42.059 0.075 0.000 0.892 127 L HN 0.489 nan 8.230 nan 0.000 0.431 128 G N -0.520 108.287 108.800 0.011 0.000 2.499 128 G HA2 -0.331 3.630 3.960 0.000 0.000 0.221 128 G HA3 -0.331 3.630 3.960 0.000 0.000 0.221 128 G C 1.781 176.686 174.900 0.009 0.000 1.109 128 G CA 1.169 46.269 45.100 0.000 0.000 0.749 128 G HN 0.521 nan 8.290 nan 0.000 0.568 129 S N 0.013 115.723 115.700 0.017 0.000 2.387 129 S HA -0.081 4.389 4.470 0.000 0.000 0.226 129 S C 1.043 175.654 174.600 0.018 0.000 1.026 129 S CA 0.778 58.989 58.200 0.018 0.000 0.972 129 S CB -0.166 63.047 63.200 0.023 0.000 0.814 129 S HN 0.236 nan 8.310 nan 0.000 0.477 130 D N 3.734 124.146 120.400 0.020 0.000 2.363 130 D HA 0.178 4.818 4.640 0.000 0.000 0.263 130 D C -1.131 175.178 176.300 0.016 0.000 1.258 130 D CA -2.088 51.923 54.000 0.019 0.000 0.907 130 D CB 1.473 42.286 40.800 0.021 0.000 1.107 130 D HN 0.174 nan 8.370 nan 0.000 0.495 131 P HA -0.174 nan 4.420 nan 0.000 0.221 131 P C 1.103 178.410 177.300 0.011 0.000 1.145 131 P CA 0.800 63.907 63.100 0.012 0.000 0.795 131 P CB 0.112 31.819 31.700 0.011 0.000 0.775 132 S N -1.029 114.679 115.700 0.012 0.000 2.555 132 S HA 0.012 4.482 4.470 0.000 0.000 0.230 132 S C 1.510 176.117 174.600 0.011 0.000 0.978 132 S CA 0.420 58.626 58.200 0.011 0.000 0.934 132 S CB -0.927 62.280 63.200 0.013 0.000 0.766 132 S HN 0.166 nan 8.310 nan 0.000 0.533 133 L N -0.241 120.990 121.223 0.014 0.000 3.360 133 L HA 0.373 4.713 4.340 0.000 0.000 0.303 133 L C 1.667 178.547 176.870 0.016 0.000 1.218 133 L CA -0.094 54.756 54.840 0.017 0.000 1.059 133 L CB -0.300 41.772 42.059 0.023 0.000 1.468 133 L HN 0.169 nan 8.230 nan 0.000 0.614 134 N N 2.175 120.882 118.700 0.013 0.000 2.006 134 N HA -0.222 4.519 4.740 0.000 0.000 0.196 134 N C 1.767 177.286 175.510 0.016 0.000 1.057 134 N CA 2.395 55.452 53.050 0.011 0.000 0.853 134 N CB -0.003 38.490 38.487 0.010 0.000 1.051 134 N HN 0.411 nan 8.380 nan 0.000 0.423 135 N N 0.607 119.317 118.700 0.018 0.000 2.258 135 N HA -0.186 4.554 4.740 0.000 0.000 0.187 135 N C 1.656 177.199 175.510 0.054 0.000 1.012 135 N CA 0.956 54.023 53.050 0.028 0.000 0.870 135 N CB -0.756 37.736 38.487 0.008 0.000 0.977 135 N HN 0.326 nan 8.380 nan 0.000 0.434 136 L N 0.748 121.994 121.223 0.039 0.000 2.072 136 L HA 0.161 4.501 4.340 0.000 0.000 0.205 136 L C 2.312 179.229 176.870 0.080 0.000 1.079 136 L CA 1.044 55.921 54.840 0.062 0.000 0.752 136 L CB -0.536 41.544 42.059 0.035 0.000 0.906 136 L HN 0.119 nan 8.230 nan 0.000 0.436 137 I N -1.018 119.574 120.570 0.037 0.000 2.252 137 I HA -0.281 3.889 4.170 0.000 0.000 0.245 137 I C 2.686 178.799 176.117 -0.008 0.000 1.102 137 I CA 1.099 62.402 61.300 0.006 0.000 1.385 137 I CB -0.388 37.601 38.000 -0.018 0.000 1.064 137 I HN 0.289 nan 8.210 nan 0.000 0.414 138 R N 1.047 121.552 120.500 0.009 0.000 2.082 138 R HA -0.247 4.093 4.340 0.000 0.000 0.234 138 R C 2.510 178.798 176.300 -0.019 0.000 1.136 138 R CA 2.046 58.142 56.100 -0.007 0.000 0.935 138 R CB -0.580 29.730 30.300 0.018 0.000 0.842 138 R HN 0.228 nan 8.270 nan 0.000 0.430 139 F N 0.871 120.765 119.950 -0.094 0.000 2.091 139 F HA -0.164 4.363 4.527 0.000 0.000 0.299 139 F C 2.056 177.753 175.800 -0.172 0.000 1.103 139 F CA 2.106 60.020 58.000 -0.143 0.000 1.228 139 F CB -0.685 38.218 39.000 -0.162 0.000 0.984 139 F HN 0.198 nan 8.300 nan 0.000 0.477 140 G N 0.508 109.229 108.800 -0.133 0.000 2.418 140 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 140 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 140 G C 1.742 176.521 174.900 -0.202 0.000 1.158 140 G CA 1.243 46.241 45.100 -0.169 0.000 0.771 140 G HN 0.480 nan 8.290 nan 0.000 0.545 141 I N 0.557 121.031 120.570 -0.160 0.000 2.163 141 I HA -0.133 4.037 4.170 0.000 0.000 0.240 141 I C 2.779 178.789 176.117 -0.179 0.000 1.081 141 I CA 1.299 62.512 61.300 -0.145 0.000 1.353 141 I CB -0.315 37.607 38.000 -0.129 0.000 1.054 141 I HN 0.257 nan 8.210 nan 0.000 0.407 142 E N 0.347 120.418 120.200 -0.216 0.000 2.160 142 E HA -0.252 4.099 4.350 0.000 0.000 0.195 142 E C 2.014 178.447 176.600 -0.278 0.000 0.991 142 E CA 0.868 57.138 56.400 -0.217 0.000 0.810 142 E CB -0.089 29.488 29.700 -0.206 0.000 0.742 142 E HN 0.477 nan 8.360 nan 0.000 0.466 143 Q N 0.375 119.913 119.800 -0.437 0.000 2.389 143 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 143 Q C 0.654 176.555 176.000 -0.166 0.000 0.944 143 Q CA 0.289 55.852 55.803 -0.401 0.000 0.908 143 Q CB 0.340 28.621 28.738 -0.762 0.000 1.002 143 Q HN 0.062 nan 8.270 nan 0.000 0.493 144 S N 1.621 117.236 115.700 -0.143 0.000 2.585 144 S HA 0.060 4.530 4.470 0.000 0.000 0.273 144 S C 0.732 175.293 174.600 -0.066 0.000 1.339 144 S CA -0.436 57.720 58.200 -0.073 0.000 1.028 144 S CB 0.864 64.022 63.200 -0.069 0.000 0.906 144 S HN 0.168 nan 8.310 nan 0.000 0.528 145 D N 0.294 120.665 120.400 -0.048 0.000 2.162 145 D HA 0.044 4.684 4.640 0.000 0.000 0.203 145 D C 0.274 176.544 176.300 -0.050 0.000 0.967 145 D CA 1.115 55.088 54.000 -0.045 0.000 0.840 145 D CB 0.187 40.964 40.800 -0.038 0.000 0.972 145 D HN 0.225 nan 8.370 nan 0.000 0.482 146 V N 0.831 120.711 119.914 -0.056 0.000 2.841 146 V HA 0.415 4.535 4.120 0.000 0.000 0.310 146 V C -0.271 175.781 176.094 -0.071 0.000 1.090 146 V CA -0.830 61.432 62.300 -0.062 0.000 0.930 146 V CB 3.005 34.791 31.823 -0.062 0.000 1.014 146 V HN -0.262 nan 8.190 nan 0.000 0.425 147 V N 2.593 122.460 119.914 -0.078 0.000 2.709 147 V HA 0.838 4.958 4.120 0.000 0.000 0.308 147 V C -0.080 175.955 176.094 -0.099 0.000 1.062 147 V CA -0.276 61.973 62.300 -0.084 0.000 0.901 147 V CB 2.347 34.113 31.823 -0.095 0.000 1.003 147 V HN 1.099 nan 8.190 nan 0.000 0.425 148 T N 1.316 115.811 114.554 -0.099 0.000 2.883 148 T HA 0.952 5.302 4.350 0.000 0.000 0.296 148 T C -0.577 174.018 174.700 -0.175 0.000 1.117 148 T CA -0.202 61.815 62.100 -0.139 0.000 1.006 148 T CB 2.286 71.087 68.868 -0.112 0.000 1.191 148 T HN 1.314 nan 8.240 nan 0.000 0.508 149 A N 0.744 123.415 122.820 -0.247 0.000 2.485 149 A HA 0.766 5.086 4.320 0.000 0.000 0.292 149 A C 1.075 178.430 177.584 -0.382 0.000 1.147 149 A CA -0.272 51.591 52.037 -0.289 0.000 0.750 149 A CB 1.291 20.138 19.000 -0.256 0.000 1.331 149 A HN 1.698 nan 8.150 nan 0.000 0.419 150 V N -1.508 118.158 119.914 -0.413 0.000 3.406 150 V HA 0.358 4.478 4.120 0.000 0.000 0.263 150 V C 0.584 176.304 176.094 -0.623 0.000 1.172 150 V CA 1.192 63.173 62.300 -0.532 0.000 1.140 150 V CB -1.102 30.407 31.823 -0.523 0.000 0.784 150 V HN 1.527 nan 8.190 nan 0.000 0.467 151 S N -2.142 113.300 115.700 -0.431 0.000 2.547 151 S HA 0.483 4.953 4.470 0.000 0.000 0.270 151 S C 0.042 174.512 174.600 -0.217 0.000 1.150 151 S CA -0.297 57.750 58.200 -0.255 0.000 0.850 151 S CB 1.237 64.439 63.200 0.004 0.000 1.118 151 S HN 0.266 nan 8.310 nan 0.000 0.461 152 H N 1.126 120.176 119.070 -0.033 0.000 2.421 152 H HA 0.036 4.592 4.556 0.000 0.000 0.298 152 H C 2.325 177.663 175.328 0.017 0.000 1.087 152 H CA 1.958 57.998 56.048 -0.013 0.000 1.330 152 H CB 0.011 29.793 29.762 0.034 0.000 1.388 152 H HN 0.602 nan 8.280 nan 0.000 0.526 153 S N -0.030 115.765 115.700 0.159 0.000 2.383 153 S HA -0.139 4.331 4.470 0.000 0.000 0.229 153 S C 2.068 176.704 174.600 0.060 0.000 1.030 153 S CA 0.943 59.211 58.200 0.113 0.000 1.002 153 S CB -0.276 62.997 63.200 0.121 0.000 0.829 153 S HN 0.279 nan 8.310 nan 0.000 0.467 154 L N 1.832 123.064 121.223 0.016 0.000 2.027 154 L HA 0.151 4.491 4.340 0.000 0.000 0.206 154 L C 2.021 178.863 176.870 -0.045 0.000 1.074 154 L CA 1.661 56.485 54.840 -0.027 0.000 0.745 154 L CB -0.692 41.321 42.059 -0.077 0.000 0.898 154 L HN 0.393 nan 8.230 nan 0.000 0.433 155 I N -0.363 120.175 120.570 -0.053 0.000 2.530 155 I HA -0.288 3.882 4.170 0.000 0.000 0.257 155 I C 2.088 178.244 176.117 0.065 0.000 1.179 155 I CA 0.905 62.184 61.300 -0.034 0.000 1.440 155 I CB -0.507 37.487 38.000 -0.010 0.000 1.087 155 I HN 0.443 nan 8.210 nan 0.000 0.440 156 N N 0.419 119.163 118.700 0.074 0.000 2.220 156 N HA -0.110 4.630 4.740 0.000 0.000 0.182 156 N C 1.723 177.276 175.510 0.071 0.000 1.023 156 N CA 0.859 53.969 53.050 0.100 0.000 0.856 156 N CB 0.121 38.659 38.487 0.085 0.000 0.997 156 N HN 0.295 nan 8.380 nan 0.000 0.429 157 E N 0.403 120.625 120.200 0.036 0.000 2.118 157 E HA -0.106 4.245 4.350 0.000 0.000 0.195 157 E C 1.663 178.258 176.600 -0.007 0.000 0.992 157 E CA 1.012 57.424 56.400 0.020 0.000 0.804 157 E CB -0.246 29.462 29.700 0.014 0.000 0.741 157 E HN 0.349 nan 8.360 nan 0.000 0.458 158 T N 0.537 115.059 114.554 -0.055 0.000 2.674 158 T HA -0.124 4.226 4.350 0.000 0.000 0.265 158 T C 1.621 176.239 174.700 -0.137 0.000 1.039 158 T CA 1.006 63.024 62.100 -0.137 0.000 1.150 158 T CB -0.252 68.464 68.868 -0.254 0.000 0.864 158 T HN 0.252 nan 8.240 nan 0.000 0.427 159 H N 0.543 119.603 119.070 -0.017 0.000 2.524 159 H HA 0.097 4.653 4.556 0.000 0.000 0.282 159 H C 2.275 177.599 175.328 -0.006 0.000 1.016 159 H CA 0.870 56.910 56.048 -0.013 0.000 1.270 159 H CB 0.124 29.879 29.762 -0.012 0.000 1.394 159 H HN 0.544 nan 8.280 nan 0.000 0.568 160 E N 0.481 120.739 120.200 0.097 0.000 2.075 160 E HA -0.037 4.313 4.350 0.000 0.000 0.190 160 E C 1.920 178.542 176.600 0.036 0.000 0.969 160 E CA 0.172 56.608 56.400 0.061 0.000 0.815 160 E CB 0.333 30.063 29.700 0.049 0.000 0.776 160 E HN 0.304 nan 8.360 nan 0.000 0.457 161 L N 0.059 121.294 121.223 0.019 0.000 2.145 161 L HA -0.001 4.339 4.340 0.000 0.000 0.201 161 L C 2.411 179.283 176.870 0.003 0.000 1.075 161 L CA 0.346 55.192 54.840 0.010 0.000 0.773 161 L CB -0.145 41.916 42.059 0.004 0.000 0.936 161 L HN 0.025 nan 8.230 nan 0.000 0.451 162 V N -0.970 118.935 119.914 -0.015 0.000 2.535 162 V HA -0.062 4.058 4.120 0.000 0.000 0.246 162 V C 0.805 176.896 176.094 -0.006 0.000 1.045 162 V CA 0.548 62.835 62.300 -0.022 0.000 1.058 162 V CB -0.498 31.292 31.823 -0.056 0.000 0.689 162 V HN 0.465 nan 8.190 nan 0.000 0.461 163 K N -0.213 120.193 120.400 0.010 0.000 3.244 163 K HA -0.141 4.179 4.320 0.000 0.000 0.270 163 K C -2.370 174.263 176.600 0.055 0.000 1.016 163 K CA 0.321 56.647 56.287 0.064 0.000 0.754 163 K CB -1.482 31.049 32.500 0.051 0.000 1.326 163 K HN 0.470 nan 8.250 nan 0.000 0.465 164 P HA 0.044 nan 4.420 nan 0.000 0.277 164 P C -0.790 176.549 177.300 0.065 0.000 1.240 164 P CA -0.200 62.902 63.100 0.003 0.000 0.798 164 P CB 0.609 32.263 31.700 -0.077 0.000 0.979 165 N N 1.598 120.316 118.700 0.029 0.000 3.322 165 N HA 0.187 4.927 4.740 0.000 0.000 0.290 165 N C -0.059 175.461 175.510 0.016 0.000 1.297 165 N CA -0.164 52.906 53.050 0.033 0.000 1.167 165 N CB 0.093 38.587 38.487 0.011 0.000 1.434 165 N HN 0.319 nan 8.380 nan 0.000 0.526 166 K N 0.431 120.858 120.400 0.044 0.000 2.556 166 K HA 0.283 4.603 4.320 0.000 0.000 0.274 166 K C -2.015 174.618 176.600 0.056 0.000 0.966 166 K CA -0.692 55.600 56.287 0.009 0.000 0.865 166 K CB 1.479 33.952 32.500 -0.045 0.000 1.444 166 K HN -0.113 nan 8.250 nan 0.000 0.433 167 D N 2.176 122.588 120.400 0.020 0.000 2.210 167 D HA 0.363 5.004 4.640 0.000 0.000 0.249 167 D C -0.356 175.943 176.300 -0.003 0.000 1.078 167 D CA 0.039 54.058 54.000 0.032 0.000 0.875 167 D CB 0.899 41.698 40.800 -0.001 0.000 1.175 167 D HN 0.395 nan 8.370 nan 0.000 0.440 168 I N 2.071 122.649 120.570 0.014 0.000 2.406 168 I HA 0.166 4.336 4.170 0.000 0.000 0.290 168 I C 0.537 176.606 176.117 -0.080 0.000 0.999 168 I CA -0.737 60.528 61.300 -0.059 0.000 1.124 168 I CB 1.521 39.462 38.000 -0.097 0.000 1.289 168 I HN 0.025 nan 8.210 nan 0.000 0.441 169 Q N 3.292 123.017 119.800 -0.125 0.000 2.249 169 Q HA 0.477 4.817 4.340 0.000 0.000 0.226 169 Q C -0.608 175.235 176.000 -0.262 0.000 0.983 169 Q CA -0.550 55.154 55.803 -0.167 0.000 0.930 169 Q CB 1.514 30.148 28.738 -0.173 0.000 1.193 169 Q HN 0.516 nan 8.270 nan 0.000 0.508 170 T N 0.768 115.113 114.554 -0.349 0.000 2.807 170 T HA 0.515 4.865 4.350 0.000 0.000 0.279 170 T C -1.059 173.312 174.700 -0.548 0.000 0.993 170 T CA -0.543 61.224 62.100 -0.554 0.000 0.970 170 T CB 1.025 69.355 68.868 -0.897 0.000 0.950 170 T HN 0.261 nan 8.240 nan 0.000 0.441 171 V N 4.079 123.655 119.914 -0.563 0.000 2.532 171 V HA 0.337 4.457 4.120 0.000 0.000 0.294 171 V C -1.004 174.879 176.094 -0.351 0.000 1.036 171 V CA -1.204 60.812 62.300 -0.475 0.000 0.876 171 V CB 0.716 32.153 31.823 -0.644 0.000 1.012 171 V HN 0.849 nan 8.190 nan 0.000 0.432 172 Y N 2.217 122.480 120.300 -0.063 0.000 2.330 172 Y HA 0.236 4.786 4.550 0.000 0.000 0.341 172 Y C 1.171 177.176 175.900 0.175 0.000 1.278 172 Y CA 0.208 58.296 58.100 -0.020 0.000 1.453 172 Y CB 0.665 39.360 38.460 0.392 0.000 1.342 172 Y HN 0.606 nan 8.280 nan 0.000 0.590 173 N N 0.598 119.523 118.700 0.374 0.000 2.445 173 N HA 0.393 5.133 4.740 0.000 0.000 0.264 173 N C -1.161 174.659 175.510 0.517 0.000 1.227 173 N CA -0.489 52.843 53.050 0.470 0.000 0.963 173 N CB 0.632 39.388 38.487 0.447 0.000 1.188 173 N HN 0.472 nan 8.380 nan 0.000 0.491 174 F N -1.461 118.640 119.950 0.251 0.000 2.691 174 F HA 0.773 5.300 4.527 0.000 0.000 0.334 174 F C -1.149 174.695 175.800 0.073 0.000 1.107 174 F CA -1.158 56.946 58.000 0.174 0.000 0.991 174 F CB 1.004 40.122 39.000 0.198 0.000 1.400 174 F HN 0.061 nan 8.300 nan 0.000 0.503 175 I N 0.876 121.559 120.570 0.188 0.000 2.769 175 I HA 0.214 4.384 4.170 0.000 0.000 0.298 175 I C -1.390 174.862 176.117 0.226 0.000 1.128 175 I CA -0.630 60.669 61.300 -0.003 0.000 1.031 175 I CB 1.764 39.635 38.000 -0.215 0.000 1.235 175 I HN 0.666 nan 8.210 nan 0.000 0.423 176 D N 4.215 124.757 120.400 0.237 0.000 2.374 176 D HA 0.146 4.786 4.640 0.000 0.000 0.240 176 D C 1.131 177.658 176.300 0.379 0.000 1.229 176 D CA 0.160 54.357 54.000 0.328 0.000 0.895 176 D CB 0.732 41.718 40.800 0.310 0.000 1.046 176 D HN 0.413 nan 8.370 nan 0.000 0.498 177 E N 2.313 122.713 120.200 0.334 0.000 2.267 177 E HA -0.225 4.125 4.350 0.000 0.000 0.197 177 E C 1.318 178.174 176.600 0.428 0.000 0.998 177 E CA 0.493 57.114 56.400 0.368 0.000 0.830 177 E CB 0.181 30.066 29.700 0.308 0.000 0.751 177 E HN 0.203 nan 8.360 nan 0.000 0.491 178 R N 0.475 121.183 120.500 0.348 0.000 2.339 178 R HA -0.036 4.304 4.340 0.000 0.000 0.199 178 R C 1.277 177.851 176.300 0.457 0.000 1.018 178 R CA 0.460 56.750 56.100 0.316 0.000 1.036 178 R CB 0.161 30.594 30.300 0.221 0.000 0.899 178 R HN 0.041 nan 8.270 nan 0.000 0.473 179 V N -1.843 118.332 119.914 0.435 0.000 3.431 179 V HA 0.203 4.323 4.120 0.000 0.000 0.255 179 V C -0.654 175.241 176.094 -0.332 0.000 1.403 179 V CA -0.084 62.295 62.300 0.133 0.000 1.101 179 V CB 0.246 32.108 31.823 0.065 0.000 0.891 179 V HN -0.050 nan 8.190 nan 0.000 0.446 180 Y N 1.963 122.275 120.300 0.020 0.000 2.464 180 Y HA 0.701 5.251 4.550 0.000 0.000 0.326 180 Y C -0.448 175.499 175.900 0.078 0.000 0.969 180 Y CA -1.660 56.368 58.100 -0.120 0.000 1.270 180 Y CB 0.823 39.274 38.460 -0.014 0.000 1.103 180 Y HN 0.176 nan 8.280 nan 0.000 0.491 181 F N -1.140 118.887 119.950 0.128 0.000 2.640 181 F HA 0.545 5.072 4.527 0.000 0.000 0.324 181 F C 0.657 176.504 175.800 0.078 0.000 1.077 181 F CA -1.950 56.112 58.000 0.104 0.000 0.965 181 F CB 1.251 40.295 39.000 0.074 0.000 1.351 181 F HN 0.018 nan 8.300 nan 0.000 0.487 182 K N 1.505 122.069 120.400 0.273 0.000 2.668 182 K HA 0.012 4.332 4.320 0.000 0.000 0.204 182 K C 0.536 177.228 176.600 0.155 0.000 1.016 182 K CA -0.157 56.226 56.287 0.160 0.000 1.131 182 K CB -0.174 32.404 32.500 0.130 0.000 0.891 182 K HN 0.677 nan 8.250 nan 0.000 0.499 183 R N 1.878 122.511 120.500 0.221 0.000 2.817 183 R HA -0.067 4.273 4.340 0.000 0.000 0.264 183 R C -0.623 175.726 176.300 0.082 0.000 1.009 183 R CA 0.551 56.765 56.100 0.191 0.000 1.133 183 R CB 0.087 30.537 30.300 0.250 0.000 1.013 183 R HN 0.029 nan 8.270 nan 0.000 0.453 184 D N 3.329 123.772 120.400 0.073 0.000 2.593 184 D HA 0.142 4.782 4.640 0.000 0.000 0.251 184 D C 0.021 176.345 176.300 0.041 0.000 1.140 184 D CA -0.790 53.239 54.000 0.047 0.000 0.855 184 D CB 1.352 42.181 40.800 0.049 0.000 1.267 184 D HN 0.371 nan 8.370 nan 0.000 0.532 185 M N 2.527 122.145 119.600 0.030 0.000 3.690 185 M HA 0.095 4.575 4.480 0.000 0.000 0.209 185 M C 1.406 177.733 176.300 0.045 0.000 1.403 185 M CA -0.240 55.082 55.300 0.036 0.000 1.621 185 M CB -0.691 31.929 32.600 0.034 0.000 1.056 185 M HN 0.487 nan 8.290 nan 0.000 0.593 186 T N 0.559 115.137 114.554 0.041 0.000 2.833 186 T HA -0.143 4.207 4.350 0.000 0.000 0.269 186 T C 1.591 176.317 174.700 0.043 0.000 1.054 186 T CA 1.799 63.923 62.100 0.039 0.000 1.135 186 T CB 0.229 69.117 68.868 0.033 0.000 0.869 186 T HN 0.620 nan 8.240 nan 0.000 0.466 187 Q N -0.244 119.580 119.800 0.041 0.000 2.230 187 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 187 Q C 2.141 178.168 176.000 0.046 0.000 0.963 187 Q CA 0.868 56.692 55.803 0.036 0.000 0.866 187 Q CB -0.134 28.621 28.738 0.028 0.000 0.931 187 Q HN 0.378 nan 8.270 nan 0.000 0.452 188 L N 0.951 122.215 121.223 0.068 0.000 2.179 188 L HA -0.094 4.246 4.340 0.000 0.000 0.208 188 L C 1.588 178.572 176.870 0.189 0.000 1.096 188 L CA 1.646 56.555 54.840 0.115 0.000 0.779 188 L CB -0.049 42.096 42.059 0.144 0.000 0.922 188 L HN -0.062 nan 8.230 nan 0.000 0.443 189 K N -0.599 119.887 120.400 0.143 0.000 2.103 189 K HA -0.189 4.131 4.320 0.000 0.000 0.207 189 K C 2.136 178.816 176.600 0.133 0.000 1.048 189 K CA 1.159 57.531 56.287 0.143 0.000 0.930 189 K CB -0.221 32.325 32.500 0.077 0.000 0.716 189 K HN 0.117 nan 8.250 nan 0.000 0.444 190 K N 1.466 121.916 120.400 0.084 0.000 2.026 190 K HA -0.174 4.146 4.320 0.000 0.000 0.208 190 K C 1.993 178.614 176.600 0.035 0.000 1.048 190 K CA 1.445 57.764 56.287 0.052 0.000 0.929 190 K CB -0.037 32.482 32.500 0.032 0.000 0.713 190 K HN 0.177 nan 8.250 nan 0.000 0.439 191 E N -0.983 119.224 120.200 0.011 0.000 2.333 191 E HA -0.171 4.179 4.350 0.000 0.000 0.198 191 E C 0.942 177.437 176.600 -0.176 0.000 1.007 191 E CA 0.982 57.331 56.400 -0.087 0.000 0.845 191 E CB 0.067 29.689 29.700 -0.130 0.000 0.766 191 E HN 0.279 nan 8.360 nan 0.000 0.507 192 Y N -1.306 119.000 120.300 0.010 0.000 2.458 192 Y HA 0.259 4.809 4.550 0.000 0.000 0.256 192 Y C 1.353 177.264 175.900 0.019 0.000 1.159 192 Y CA 0.492 58.600 58.100 0.014 0.000 1.261 192 Y CB 1.356 39.822 38.460 0.011 0.000 1.119 192 Y HN 0.116 nan 8.280 nan 0.000 0.524 193 G N 1.356 110.231 108.800 0.125 0.000 2.137 193 G HA2 -0.303 3.657 3.960 0.000 0.000 0.237 193 G HA3 -0.303 3.657 3.960 0.000 0.000 0.237 193 G C -0.016 174.937 174.900 0.088 0.000 1.002 193 G CA 0.320 45.473 45.100 0.089 0.000 0.702 193 G HN 0.374 nan 8.290 nan 0.000 0.515 194 I N 0.326 120.954 120.570 0.097 0.000 2.562 194 I HA 0.645 4.815 4.170 0.000 0.000 0.301 194 I C 1.116 177.266 176.117 0.055 0.000 1.003 194 I CA -0.275 61.070 61.300 0.075 0.000 1.127 194 I CB 1.485 39.532 38.000 0.078 0.000 1.304 194 I HN 0.246 nan 8.210 nan 0.000 0.446 200 I N 3.288 123.887 120.570 0.047 0.000 2.389 200 I HA 0.316 4.486 4.170 0.000 0.000 0.288 200 I C -0.789 175.353 176.117 0.042 0.000 0.999 200 I CA -1.122 60.200 61.300 0.036 0.000 1.129 200 I CB 1.236 39.235 38.000 -0.001 0.000 1.288 200 I HN 0.256 nan 8.210 nan 0.000 0.444 201 L N 7.615 128.854 121.223 0.027 0.000 2.298 201 L HA 0.482 4.822 4.340 0.000 0.000 0.284 201 L C -0.372 176.449 176.870 -0.082 0.000 1.013 201 L CA -0.174 54.670 54.840 0.007 0.000 0.824 201 L CB 1.423 43.518 42.059 0.060 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 I N 3.357 123.899 120.570 -0.047 0.000 2.441 202 I HA 0.376 4.546 4.170 0.000 0.000 0.295 202 I C -1.215 174.898 176.117 -0.006 0.000 0.994 202 I CA -0.498 60.765 61.300 -0.061 0.000 1.144 202 I CB 1.643 39.606 38.000 -0.062 0.000 1.314 202 I HN 0.740 nan 8.210 nan 0.000 0.445 203 H N 6.977 125.973 119.070 -0.122 0.000 2.782 203 H HA 0.605 5.161 4.556 0.000 0.000 0.347 203 H C -1.688 173.598 175.328 -0.071 0.000 1.038 203 H CA -0.504 55.477 56.048 -0.111 0.000 1.255 203 H CB 1.391 31.056 29.762 -0.162 0.000 1.623 203 H HN 0.437 nan 8.280 nan 0.000 0.525 204 I N 5.067 125.213 120.570 -0.707 0.000 2.436 204 I HA 0.507 4.677 4.170 0.000 0.000 0.289 204 I C -0.427 175.343 176.117 -0.578 0.000 1.010 204 I CA -0.465 60.538 61.300 -0.495 0.000 1.098 204 I CB 1.544 39.416 38.000 -0.214 0.000 1.266 204 I HN 0.775 nan 8.210 nan 0.000 0.434 205 S N 3.115 118.620 115.700 -0.325 0.000 2.661 205 S HA 0.331 4.801 4.470 0.000 0.000 0.268 205 S C -0.640 174.046 174.600 0.143 0.000 1.162 205 S CA -0.887 57.247 58.200 -0.111 0.000 0.817 205 S CB 1.394 64.535 63.200 -0.099 0.000 1.141 205 S HN 0.645 nan 8.310 nan 0.000 0.477 206 N N -0.250 118.542 118.700 0.154 0.000 2.320 206 N HA 0.262 5.002 4.740 0.000 0.000 0.237 206 N C -0.413 175.311 175.510 0.357 0.000 1.129 206 N CA -0.594 52.587 53.050 0.218 0.000 0.854 206 N CB -0.972 37.579 38.487 0.106 0.000 1.083 206 N HN 0.554 nan 8.380 nan 0.000 0.504 207 F N 0.064 120.078 119.950 0.107 0.000 2.925 207 F HA -0.314 4.213 4.527 0.000 0.000 0.239 207 F C 0.535 176.395 175.800 0.100 0.000 1.009 207 F CA 0.523 58.605 58.000 0.135 0.000 0.847 207 F CB -1.524 37.600 39.000 0.206 0.000 0.719 207 F HN 0.251 nan 8.300 nan 0.000 0.826 208 R N -0.054 120.540 120.500 0.156 0.000 2.674 208 R HA 0.361 4.701 4.340 0.000 0.000 0.266 208 R C 1.449 177.786 176.300 0.061 0.000 1.016 208 R CA -0.958 55.205 56.100 0.106 0.000 1.062 208 R CB 0.950 31.298 30.300 0.080 0.000 1.142 208 R HN 0.161 nan 8.270 nan 0.000 0.517 209 K N 0.320 120.751 120.400 0.052 0.000 2.147 209 K HA -0.107 4.213 4.320 0.000 0.000 0.205 209 K C 1.728 178.339 176.600 0.017 0.000 1.049 209 K CA 1.133 57.438 56.287 0.031 0.000 0.936 209 K CB -0.044 32.475 32.500 0.032 0.000 0.722 209 K HN 0.270 nan 8.250 nan 0.000 0.446 210 V N 1.753 121.683 119.914 0.026 0.000 2.626 210 V HA -0.179 3.941 4.120 0.000 0.000 0.252 210 V C 1.855 177.959 176.094 0.016 0.000 1.067 210 V CA 1.419 63.733 62.300 0.024 0.000 1.081 210 V CB -0.446 31.399 31.823 0.036 0.000 0.686 210 V HN 0.196 nan 8.190 nan 0.000 0.468 211 K N -0.125 120.281 120.400 0.011 0.000 2.365 211 K HA 0.033 4.353 4.320 0.000 0.000 0.199 211 K C 0.652 177.222 176.600 -0.050 0.000 1.045 211 K CA 0.062 56.349 56.287 0.001 0.000 0.962 211 K CB -0.194 32.313 32.500 0.011 0.000 0.759 211 K HN 0.337 nan 8.250 nan 0.000 0.469 212 R N 0.224 120.689 120.500 -0.058 0.000 3.264 212 R HA -0.123 4.217 4.340 0.000 0.000 0.251 212 R C 0.905 177.107 176.300 -0.164 0.000 0.971 212 R CA 0.409 56.460 56.100 -0.082 0.000 0.658 212 R CB -2.988 27.276 30.300 -0.061 0.000 1.095 212 R HN 0.037 nan 8.270 nan 0.000 0.443 213 V N 0.137 119.918 119.914 -0.223 0.000 2.720 213 V HA -0.323 3.797 4.120 0.000 0.000 0.256 213 V C 2.308 178.242 176.094 -0.268 0.000 1.082 213 V CA 2.296 64.368 62.300 -0.380 0.000 1.101 213 V CB -0.225 31.268 31.823 -0.549 0.000 0.693 213 V HN 0.415 nan 8.190 nan 0.000 0.479 214 Q N 0.480 120.190 119.800 -0.151 0.000 2.096 214 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 214 Q C 1.896 177.840 176.000 -0.093 0.000 0.982 214 Q CA 1.966 57.715 55.803 -0.090 0.000 0.850 214 Q CB -0.543 28.167 28.738 -0.047 0.000 0.901 214 Q HN 0.563 nan 8.270 nan 0.000 0.422 215 D N -0.057 120.280 120.400 -0.104 0.000 2.178 215 D HA -0.093 4.547 4.640 0.000 0.000 0.201 215 D C 1.864 178.096 176.300 -0.112 0.000 0.980 215 D CA 0.899 54.847 54.000 -0.087 0.000 0.842 215 D CB -0.065 40.689 40.800 -0.078 0.000 0.948 215 D HN 0.111 nan 8.370 nan 0.000 0.472 216 V N 0.581 120.374 119.914 -0.203 0.000 2.515 216 V HA -0.165 3.955 4.120 0.000 0.000 0.250 216 V C 2.558 178.573 176.094 -0.133 0.000 1.058 216 V CA 0.856 63.011 62.300 -0.242 0.000 1.064 216 V CB -0.269 31.237 31.823 -0.529 0.000 0.675 216 V HN 0.063 nan 8.190 nan 0.000 0.461 217 V N -0.709 119.135 119.914 -0.116 0.000 2.302 217 V HA -0.181 3.939 4.120 0.000 0.000 0.243 217 V C 2.603 178.733 176.094 0.060 0.000 1.036 217 V CA 1.489 63.780 62.300 -0.015 0.000 1.020 217 V CB -0.590 31.215 31.823 -0.029 0.000 0.657 217 V HN 0.460 nan 8.190 nan 0.000 0.453 218 Q N 0.344 120.151 119.800 0.012 0.000 2.062 218 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 218 Q C 2.429 178.441 176.000 0.020 0.000 0.996 218 Q CA 2.292 58.104 55.803 0.015 0.000 0.859 218 Q CB -0.944 27.790 28.738 -0.007 0.000 0.920 218 Q HN 0.638 nan 8.270 nan 0.000 0.415 219 A N 0.077 122.907 122.820 0.016 0.000 1.940 219 A HA -0.175 4.145 4.320 0.000 0.000 0.219 219 A C 1.975 179.592 177.584 0.056 0.000 1.176 219 A CA 1.352 53.400 52.037 0.018 0.000 0.631 219 A CB -0.860 18.144 19.000 0.007 0.000 0.814 219 A HN 0.387 nan 8.150 nan 0.000 0.446 220 F N 0.531 120.445 119.950 -0.060 0.000 2.206 220 F HA 0.051 4.578 4.527 0.000 0.000 0.298 220 F C 2.486 178.267 175.800 -0.032 0.000 1.090 220 F CA 0.982 58.953 58.000 -0.049 0.000 1.323 220 F CB -0.107 38.855 39.000 -0.063 0.000 1.028 220 F HN 0.263 nan 8.300 nan 0.000 0.492 221 A N 0.626 123.449 122.820 0.006 0.000 1.908 221 A HA -0.224 4.097 4.320 0.000 0.000 0.218 221 A C 2.171 179.675 177.584 -0.133 0.000 1.181 221 A CA 2.057 54.057 52.037 -0.063 0.000 0.627 221 A CB -0.552 18.458 19.000 0.017 0.000 0.818 221 A HN 0.477 nan 8.150 nan 0.000 0.445 222 K N -0.689 119.651 120.400 -0.099 0.000 2.005 222 K HA 0.105 4.425 4.320 0.000 0.000 0.206 222 K C 1.888 178.404 176.600 -0.140 0.000 1.044 222 K CA 0.974 57.203 56.287 -0.096 0.000 0.942 222 K CB -0.377 32.088 32.500 -0.058 0.000 0.727 222 K HN 0.358 nan 8.250 nan 0.000 0.439 223 I N 1.954 122.435 120.570 -0.148 0.000 2.502 223 I HA -0.211 3.959 4.170 0.000 0.000 0.258 223 I C 1.914 177.878 176.117 -0.255 0.000 1.172 223 I CA 1.252 62.459 61.300 -0.156 0.000 1.430 223 I CB -0.201 37.751 38.000 -0.080 0.000 1.086 223 I HN -0.015 nan 8.210 nan 0.000 0.440 224 V N 0.950 120.613 119.914 -0.418 0.000 2.649 224 V HA -0.193 3.927 4.120 0.000 0.000 0.248 224 V C 2.622 178.577 176.094 -0.231 0.000 1.054 224 V CA 1.998 64.028 62.300 -0.450 0.000 1.073 224 V CB -0.374 31.033 31.823 -0.693 0.000 0.699 224 V HN 0.682 nan 8.190 nan 0.000 0.463 225 T N -2.374 112.074 114.554 -0.176 0.000 2.833 225 T HA -0.188 4.162 4.350 0.000 0.000 0.269 225 T C 1.442 176.090 174.700 -0.088 0.000 1.054 225 T CA 1.871 63.905 62.100 -0.110 0.000 1.135 225 T CB -0.313 68.504 68.868 -0.085 0.000 0.869 225 T HN 0.647 nan 8.240 nan 0.000 0.466 226 E N -0.068 120.076 120.200 -0.092 0.000 2.498 226 E HA 0.346 4.696 4.350 0.000 0.000 0.203 226 E C -0.539 176.023 176.600 -0.063 0.000 1.013 226 E CA -0.125 56.235 56.400 -0.067 0.000 0.927 226 E CB 1.188 30.854 29.700 -0.057 0.000 1.012 226 E HN 0.318 nan 8.360 nan 0.000 0.482 227 V N 2.377 122.242 119.914 -0.083 0.000 2.891 227 V HA 0.041 4.161 4.120 0.000 0.000 0.304 227 V C -1.104 174.944 176.094 -0.076 0.000 1.171 227 V CA -1.180 61.081 62.300 -0.065 0.000 0.943 227 V CB 2.345 34.137 31.823 -0.051 0.000 1.037 227 V HN 0.137 nan 8.190 nan 0.000 0.427 228 D N 3.767 124.141 120.400 -0.042 0.000 2.339 228 D HA 0.643 5.284 4.640 0.000 0.000 0.241 228 D C -0.337 175.968 176.300 0.008 0.000 1.183 228 D CA -0.007 53.977 54.000 -0.027 0.000 0.859 228 D CB 1.896 42.691 40.800 -0.009 0.000 1.067 228 D HN 0.826 nan 8.370 nan 0.000 0.484 229 A N 1.407 124.249 122.820 0.037 0.000 2.604 229 A HA 0.700 5.020 4.320 0.000 0.000 0.295 229 A C -0.640 177.149 177.584 0.340 0.000 1.067 229 A CA -0.691 51.433 52.037 0.144 0.000 0.683 229 A CB 1.392 20.490 19.000 0.164 0.000 1.281 229 A HN 0.819 nan 8.150 nan 0.000 0.407 230 K N 0.133 120.707 120.400 0.290 0.000 2.156 230 K HA 0.828 5.148 4.320 0.000 0.000 0.250 230 K C -0.996 175.576 176.600 -0.047 0.000 0.955 230 K CA -0.476 55.964 56.287 0.255 0.000 0.855 230 K CB 1.419 33.975 32.500 0.094 0.000 1.101 230 K HN 1.718 nan 8.250 nan 0.000 0.434 231 L N 1.863 122.758 121.223 -0.547 0.000 2.287 231 L HA 0.521 4.861 4.340 0.000 0.000 0.287 231 L C -0.833 175.765 176.870 -0.453 0.000 1.022 231 L CA -0.846 53.493 54.840 -0.835 0.000 0.814 231 L CB 1.000 42.067 42.059 -1.655 0.000 1.217 231 L HN 0.661 nan 8.230 nan 0.000 0.420 232 L N 6.631 127.672 121.223 -0.304 0.000 2.261 232 L HA 0.341 4.681 4.340 0.000 0.000 0.289 232 L C -0.473 176.287 176.870 -0.183 0.000 1.059 232 L CA -0.172 54.532 54.840 -0.227 0.000 0.816 232 L CB 0.671 42.613 42.059 -0.195 0.000 1.191 232 L HN 0.530 nan 8.230 nan 0.000 0.431 233 L N 5.403 126.509 121.223 -0.194 0.000 2.314 233 L HA 0.328 4.669 4.340 0.000 0.000 0.275 233 L C -0.239 176.698 176.870 0.113 0.000 1.068 233 L CA -0.521 54.294 54.840 -0.040 0.000 0.894 233 L CB 1.149 43.098 42.059 -0.183 0.000 1.275 233 L HN 0.307 nan 8.230 nan 0.000 0.432 234 V N 2.658 122.624 119.914 0.086 0.000 2.583 234 V HA 0.790 4.910 4.120 0.000 0.000 0.287 234 V C 0.762 176.975 176.094 0.198 0.000 1.051 234 V CA 0.094 62.442 62.300 0.080 0.000 1.010 234 V CB 1.021 32.837 31.823 -0.012 0.000 0.988 234 V HN 0.968 nan 8.190 nan 0.000 0.478 235 G N 3.794 112.676 108.800 0.137 0.000 2.497 235 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 235 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 235 G C -1.497 173.341 174.900 -0.103 0.000 1.288 235 G CA -0.230 44.958 45.100 0.146 0.000 0.899 235 G HN 0.959 nan 8.290 nan 0.000 0.608 236 D N -0.951 119.383 120.400 -0.109 0.000 2.837 236 D HA 0.796 5.436 4.640 0.000 0.000 0.220 236 D C 0.292 176.561 176.300 -0.052 0.000 1.236 236 D CA 1.245 55.067 54.000 -0.297 0.000 0.838 236 D CB 1.504 42.099 40.800 -0.343 0.000 1.647 236 D HN 1.595 nan 8.370 nan 0.000 0.486 237 G N 1.711 110.527 108.800 0.027 0.000 2.489 237 G HA2 0.377 4.337 3.960 0.000 0.000 0.305 237 G HA3 0.377 4.337 3.960 0.000 0.000 0.305 237 G C -2.262 172.743 174.900 0.176 0.000 1.311 237 G CA -0.720 44.467 45.100 0.145 0.000 0.813 237 G HN 0.352 nan 8.290 nan 0.000 0.480 238 P HA -0.055 nan 4.420 nan 0.000 0.214 238 P C 1.174 178.590 177.300 0.192 0.000 1.163 238 P CA 1.094 64.275 63.100 0.134 0.000 0.889 238 P CB 0.266 32.024 31.700 0.097 0.000 0.790 239 E N -1.742 118.602 120.200 0.240 0.000 2.461 239 E HA -0.072 4.278 4.350 0.000 0.000 0.196 239 E C 1.360 178.174 176.600 0.356 0.000 1.129 239 E CA 0.091 56.637 56.400 0.243 0.000 0.902 239 E CB -0.870 28.945 29.700 0.192 0.000 0.963 239 E HN 0.341 nan 8.360 nan 0.000 0.503 240 F N 0.558 120.642 119.950 0.224 0.000 2.075 240 F HA -0.276 4.251 4.527 0.000 0.000 0.297 240 F C 2.203 178.074 175.800 0.118 0.000 1.113 240 F CA 1.448 59.551 58.000 0.172 0.000 1.218 240 F CB -0.222 38.733 39.000 -0.076 0.000 0.984 240 F HN 0.073 nan 8.300 nan 0.000 0.472 241 C N 0.001 119.445 119.300 0.239 0.000 2.413 241 C HA -0.194 4.266 4.460 0.000 0.000 0.276 241 C C 2.680 177.677 174.990 0.011 0.000 1.248 241 C CA 1.699 60.775 59.018 0.096 0.000 1.742 241 C CB -1.574 26.232 27.740 0.110 0.000 2.017 241 C HN 0.572 nan 8.230 nan 0.000 0.481 242 T N 1.635 116.222 114.554 0.055 0.000 2.684 242 T HA -0.118 4.232 4.350 0.000 0.000 0.267 242 T C 1.678 176.395 174.700 0.029 0.000 1.036 242 T CA 1.316 63.440 62.100 0.040 0.000 1.148 242 T CB -0.227 68.676 68.868 0.058 0.000 0.863 242 T HN 0.307 nan 8.240 nan 0.000 0.436 243 I N 0.851 121.452 120.570 0.052 0.000 2.315 243 I HA -0.031 4.139 4.170 0.000 0.000 0.248 243 I C 2.277 178.444 176.117 0.084 0.000 1.117 243 I CA 0.822 62.175 61.300 0.088 0.000 1.404 243 I CB -1.277 36.850 38.000 0.212 0.000 1.071 243 I HN 0.209 nan 8.210 nan 0.000 0.419 244 L N 0.814 121.962 121.223 -0.126 0.000 2.056 244 L HA -0.201 4.139 4.340 0.000 0.000 0.207 244 L C 2.496 179.294 176.870 -0.120 0.000 1.078 244 L CA 1.779 56.434 54.840 -0.309 0.000 0.749 244 L CB -0.828 40.892 42.059 -0.565 0.000 0.901 244 L HN 0.168 nan 8.230 nan 0.000 0.433 245 Q N -0.850 118.909 119.800 -0.069 0.000 2.119 245 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 245 Q C 2.059 178.051 176.000 -0.012 0.000 0.972 245 Q CA 1.862 57.643 55.803 -0.037 0.000 0.847 245 Q CB -0.470 28.257 28.738 -0.018 0.000 0.903 245 Q HN 0.502 nan 8.270 nan 0.000 0.433 246 L N -0.372 120.859 121.223 0.013 0.000 1.988 246 L HA -0.107 4.233 4.340 0.000 0.000 0.207 246 L C 2.280 179.178 176.870 0.047 0.000 1.071 246 L CA 1.950 56.809 54.840 0.030 0.000 0.744 246 L CB -0.893 41.188 42.059 0.037 0.000 0.893 246 L HN 0.298 nan 8.230 nan 0.000 0.433 247 V N -2.596 117.375 119.914 0.094 0.000 2.660 247 V HA -0.296 3.824 4.120 0.000 0.000 0.257 247 V C 2.495 178.624 176.094 0.057 0.000 1.088 247 V CA 2.117 64.491 62.300 0.124 0.000 1.106 247 V CB -1.159 30.817 31.823 0.255 0.000 0.686 247 V HN 0.521 nan 8.190 nan 0.000 0.481 248 K N 2.298 122.700 120.400 0.003 0.000 1.984 248 K HA -0.124 4.196 4.320 0.000 0.000 0.209 248 K C 1.538 178.038 176.600 -0.166 0.000 1.046 248 K CA 1.791 58.035 56.287 -0.072 0.000 0.934 248 K CB -0.217 32.240 32.500 -0.072 0.000 0.717 248 K HN 0.796 nan 8.250 nan 0.000 0.438 249 N N 0.313 118.947 118.700 -0.110 0.000 2.346 249 N HA 0.013 4.754 4.740 0.000 0.000 0.225 249 N C 0.253 175.752 175.510 -0.018 0.000 1.144 249 N CA 0.167 53.141 53.050 -0.127 0.000 0.837 249 N CB 0.664 39.133 38.487 -0.029 0.000 1.069 249 N HN 0.074 nan 8.380 nan 0.000 0.487 250 L N -1.036 120.178 121.223 -0.014 0.000 2.966 250 L HA 0.281 4.621 4.340 0.000 0.000 0.262 250 L C -0.355 176.652 176.870 0.227 0.000 1.165 250 L CA -0.209 54.715 54.840 0.141 0.000 0.978 250 L CB -0.556 41.560 42.059 0.095 0.000 1.337 250 L HN 0.230 nan 8.230 nan 0.000 0.563 251 H N -1.535 117.559 119.070 0.040 0.000 2.776 251 H HA -0.196 4.360 4.556 0.000 0.000 0.300 251 H C 0.887 176.247 175.328 0.053 0.000 1.161 251 H CA 1.292 57.363 56.048 0.039 0.000 1.147 251 H CB -1.983 27.793 29.762 0.023 0.000 1.366 251 H HN 0.359 nan 8.280 nan 0.000 0.397 252 I N -1.462 119.186 120.570 0.131 0.000 4.082 252 I HA 0.033 4.203 4.170 0.000 0.000 0.337 252 I C 2.169 178.380 176.117 0.157 0.000 1.352 252 I CA -0.135 61.259 61.300 0.156 0.000 1.097 252 I CB 0.194 38.315 38.000 0.202 0.000 1.048 252 I HN 0.163 nan 8.210 nan 0.000 0.393 253 E N 2.763 123.029 120.200 0.109 0.000 2.136 253 E HA -0.275 4.075 4.350 0.000 0.000 0.202 253 E C 0.717 177.393 176.600 0.127 0.000 1.019 253 E CA 2.209 58.673 56.400 0.107 0.000 0.819 253 E CB -0.011 29.710 29.700 0.035 0.000 0.739 253 E HN 0.682 nan 8.360 nan 0.000 0.458 254 D N -1.363 119.104 120.400 0.111 0.000 2.370 254 D HA 0.018 4.658 4.640 0.000 0.000 0.230 254 D C 0.893 177.268 176.300 0.125 0.000 1.143 254 D CA 0.021 54.085 54.000 0.107 0.000 0.834 254 D CB -0.145 40.707 40.800 0.087 0.000 0.944 254 D HN 0.016 nan 8.370 nan 0.000 0.504 255 R N -0.391 120.202 120.500 0.156 0.000 2.566 255 R HA 0.300 4.640 4.340 0.000 0.000 0.388 255 R C -0.917 175.465 176.300 0.136 0.000 0.989 255 R CA -0.157 56.058 56.100 0.191 0.000 1.164 255 R CB 1.683 32.156 30.300 0.289 0.000 1.459 255 R HN 0.021 nan 8.270 nan 0.000 0.553 256 V N 1.639 121.597 119.914 0.073 0.000 2.638 256 V HA 0.313 4.433 4.120 0.000 0.000 0.306 256 V C -1.010 175.081 176.094 -0.005 0.000 1.052 256 V CA -0.719 61.523 62.300 -0.096 0.000 0.885 256 V CB 2.444 34.214 31.823 -0.090 0.000 0.999 256 V HN 0.041 nan 8.190 nan 0.000 0.424 257 L N 5.704 126.868 121.223 -0.098 0.000 2.589 257 L HA 0.488 4.828 4.340 0.000 0.000 0.244 257 L C -0.193 176.727 176.870 0.083 0.000 1.159 257 L CA 0.044 54.913 54.840 0.049 0.000 1.074 257 L CB -0.190 41.875 42.059 0.011 0.000 1.391 257 L HN 0.425 nan 8.230 nan 0.000 0.423 258 F N 1.740 121.725 119.950 0.057 0.000 2.593 258 F HA -0.100 4.427 4.527 0.000 0.000 0.393 258 F C 1.203 177.064 175.800 0.101 0.000 1.037 258 F CA 0.144 58.207 58.000 0.105 0.000 1.195 258 F CB 0.359 39.451 39.000 0.154 0.000 1.034 258 F HN 0.238 nan 8.300 nan 0.000 0.552 259 L N 3.316 124.658 121.223 0.198 0.000 2.693 259 L HA 0.339 4.679 4.340 0.000 0.000 0.235 259 L C 1.117 178.053 176.870 0.110 0.000 1.127 259 L CA 0.522 55.447 54.840 0.143 0.000 0.914 259 L CB -0.566 41.535 42.059 0.069 0.000 1.193 259 L HN 0.894 nan 8.230 nan 0.000 0.502 260 G N 0.919 109.795 108.800 0.127 0.000 2.804 260 G HA2 -0.319 3.641 3.960 0.000 0.000 0.230 260 G HA3 -0.319 3.641 3.960 0.000 0.000 0.230 260 G C -0.071 174.821 174.900 -0.013 0.000 1.386 260 G CA -0.061 45.042 45.100 0.005 0.000 0.875 260 G HN 0.481 nan 8.290 nan 0.000 0.557 261 K N 0.330 120.694 120.400 -0.061 0.000 2.349 261 K HA 0.549 4.869 4.320 0.000 0.000 0.289 261 K C 0.194 176.782 176.600 -0.020 0.000 1.064 261 K CA -0.359 55.910 56.287 -0.031 0.000 0.947 261 K CB 1.096 33.568 32.500 -0.046 0.000 1.007 261 K HN 0.496 nan 8.250 nan 0.000 0.478 262 Q N 2.589 122.386 119.800 -0.006 0.000 2.195 262 Q HA 0.149 4.489 4.340 0.000 0.000 0.250 262 Q C -0.424 175.568 176.000 -0.013 0.000 0.988 262 Q CA -0.471 55.328 55.803 -0.006 0.000 0.911 262 Q CB 1.813 30.553 28.738 0.003 0.000 1.258 262 Q HN 0.831 nan 8.270 nan 0.000 0.475 263 D N -0.543 119.847 120.400 -0.016 0.000 2.766 263 D HA 0.030 4.670 4.640 0.000 0.000 0.284 263 D C -0.429 175.859 176.300 -0.020 0.000 1.050 263 D CA 0.229 54.218 54.000 -0.018 0.000 0.945 263 D CB 0.463 41.249 40.800 -0.023 0.000 1.272 263 D HN 0.349 nan 8.370 nan 0.000 0.482 264 N N 0.576 119.257 118.700 -0.031 0.000 3.245 264 N HA 0.058 4.798 4.740 0.000 0.000 0.296 264 N C 0.470 175.938 175.510 -0.071 0.000 1.254 264 N CA 0.008 53.023 53.050 -0.059 0.000 1.190 264 N CB 1.204 39.657 38.487 -0.058 0.000 1.460 264 N HN -0.048 nan 8.380 nan 0.000 0.538 265 V N 0.518 120.398 119.914 -0.056 0.000 3.510 265 V HA -0.003 4.117 4.120 0.000 0.000 0.270 265 V C 1.856 177.891 176.094 -0.099 0.000 1.201 265 V CA 1.000 63.269 62.300 -0.051 0.000 1.166 265 V CB -0.652 31.165 31.823 -0.011 0.000 0.825 265 V HN 0.581 nan 8.190 nan 0.000 0.484 266 A N 0.162 122.842 122.820 -0.233 0.000 1.908 266 A HA -0.233 4.087 4.320 0.000 0.000 0.218 266 A C 2.063 179.473 177.584 -0.289 0.000 1.181 266 A CA 2.064 53.835 52.037 -0.442 0.000 0.627 266 A CB -0.369 18.152 19.000 -0.798 0.000 0.818 266 A HN 0.691 nan 8.150 nan 0.000 0.445 267 E N -0.144 119.931 120.200 -0.208 0.000 2.107 267 E HA -0.104 4.246 4.350 0.000 0.000 0.191 267 E C 2.007 178.553 176.600 -0.091 0.000 0.982 267 E CA 0.988 57.307 56.400 -0.136 0.000 0.809 267 E CB -0.326 29.329 29.700 -0.075 0.000 0.756 267 E HN 0.662 nan 8.360 nan 0.000 0.459 268 L N 0.766 121.936 121.223 -0.088 0.000 2.027 268 L HA -0.170 4.170 4.340 0.000 0.000 0.206 268 L C 2.598 179.419 176.870 -0.083 0.000 1.074 268 L CA 0.903 55.682 54.840 -0.102 0.000 0.745 268 L CB -0.455 41.535 42.059 -0.115 0.000 0.898 268 L HN 0.116 nan 8.230 nan 0.000 0.433 269 L N -0.279 120.907 121.223 -0.062 0.000 2.046 269 L HA -0.211 4.129 4.340 0.000 0.000 0.208 269 L C 2.935 179.790 176.870 -0.025 0.000 1.077 269 L CA 1.088 55.911 54.840 -0.028 0.000 0.747 269 L CB -0.789 41.281 42.059 0.018 0.000 0.896 269 L HN 0.256 nan 8.230 nan 0.000 0.432 270 A N 1.120 123.908 122.820 -0.053 0.000 1.892 270 A HA -0.257 4.063 4.320 0.000 0.000 0.218 270 A C 2.063 179.641 177.584 -0.010 0.000 1.188 270 A CA 2.278 54.289 52.037 -0.043 0.000 0.631 270 A CB -0.657 18.289 19.000 -0.090 0.000 0.822 270 A HN 0.604 nan 8.150 nan 0.000 0.447 271 M N -1.228 118.360 119.600 -0.021 0.000 2.652 271 M HA 0.367 4.847 4.480 0.000 0.000 0.226 271 M C -0.189 176.105 176.300 -0.011 0.000 1.244 271 M CA 0.076 55.371 55.300 -0.008 0.000 0.986 271 M CB 0.011 32.605 32.600 -0.010 0.000 1.666 271 M HN 0.069 nan 8.290 nan 0.000 0.460 272 S N 0.078 115.779 115.700 0.001 0.000 2.704 272 S HA 0.440 4.910 4.470 0.000 0.000 0.305 272 S C 0.082 174.719 174.600 0.062 0.000 1.107 272 S CA -0.835 57.372 58.200 0.012 0.000 0.993 272 S CB 1.819 65.017 63.200 -0.004 0.000 1.110 272 S HN 0.419 nan 8.310 nan 0.000 0.534 273 D N -0.312 120.141 120.400 0.090 0.000 2.531 273 D HA 0.232 4.872 4.640 0.000 0.000 0.263 273 D C -0.520 175.920 176.300 0.234 0.000 1.057 273 D CA 0.288 54.407 54.000 0.199 0.000 0.909 273 D CB 0.563 41.450 40.800 0.144 0.000 1.236 273 D HN 0.175 nan 8.370 nan 0.000 0.494 274 L N 0.991 122.295 121.223 0.134 0.000 2.455 274 L HA 0.434 4.774 4.340 0.000 0.000 0.264 274 L C -1.522 175.379 176.870 0.052 0.000 0.968 274 L CA -0.348 54.552 54.840 0.100 0.000 0.827 274 L CB 2.534 44.669 42.059 0.126 0.000 1.317 274 L HN -0.232 nan 8.230 nan 0.000 0.407 275 M N 5.145 124.764 119.600 0.031 0.000 2.336 275 M HA 0.519 4.999 4.480 0.000 0.000 0.342 275 M C -1.562 174.755 176.300 0.027 0.000 1.128 275 M CA -0.603 54.708 55.300 0.017 0.000 1.016 275 M CB 1.519 34.115 32.600 -0.007 0.000 1.665 275 M HN 0.560 nan 8.290 nan 0.000 0.445 276 L N 4.701 125.952 121.223 0.048 0.000 2.346 276 L HA 0.618 4.958 4.340 0.000 0.000 0.276 276 L C -1.263 175.671 176.870 0.107 0.000 1.006 276 L CA -0.931 53.935 54.840 0.043 0.000 0.817 276 L CB 2.160 44.215 42.059 -0.007 0.000 1.272 276 L HN 0.535 nan 8.230 nan 0.000 0.421 277 L N 5.171 126.423 121.223 0.048 0.000 2.617 277 L HA 0.387 4.727 4.340 0.000 0.000 0.259 277 L C -0.944 175.931 176.870 0.008 0.000 0.995 277 L CA 0.170 55.047 54.840 0.061 0.000 0.899 277 L CB 1.263 43.340 42.059 0.029 0.000 1.181 277 L HN 0.471 nan 8.230 nan 0.000 0.437 278 L N 3.143 124.351 121.223 -0.025 0.000 3.096 278 L HA 0.427 4.767 4.340 0.000 0.000 0.272 278 L C 0.456 177.310 176.870 -0.027 0.000 1.311 278 L CA -0.352 54.467 54.840 -0.034 0.000 0.943 278 L CB 0.364 42.385 42.059 -0.064 0.000 1.348 278 L HN 0.536 nan 8.230 nan 0.000 0.562 279 S N -1.723 113.976 115.700 -0.001 0.000 2.617 279 S HA 0.253 4.723 4.470 0.000 0.000 0.269 279 S C 0.898 175.507 174.600 0.014 0.000 1.292 279 S CA -0.755 57.449 58.200 0.007 0.000 1.010 279 S CB 1.593 64.808 63.200 0.026 0.000 0.944 279 S HN 0.366 nan 8.310 nan 0.000 0.536 280 E N 0.845 121.055 120.200 0.016 0.000 2.268 280 E HA -0.016 4.334 4.350 0.000 0.000 0.195 280 E C -0.029 176.591 176.600 0.033 0.000 0.995 280 E CA 0.767 57.181 56.400 0.022 0.000 0.836 280 E CB 0.004 29.716 29.700 0.021 0.000 0.763 280 E HN 0.510 nan 8.360 nan 0.000 0.491 281 K N 0.228 120.652 120.400 0.040 0.000 2.568 281 K HA 0.451 4.771 4.320 0.000 0.000 0.273 281 K C -1.160 175.478 176.600 0.064 0.000 0.951 281 K CA -0.669 55.649 56.287 0.052 0.000 0.854 281 K CB 2.568 35.100 32.500 0.053 0.000 1.424 281 K HN -0.120 nan 8.250 nan 0.000 0.427 282 E N -0.330 119.918 120.200 0.079 0.000 2.401 282 E HA 0.216 4.567 4.350 0.000 0.000 0.283 282 E C -1.125 175.553 176.600 0.129 0.000 1.053 282 E CA -0.271 56.188 56.400 0.098 0.000 0.842 282 E CB 1.325 31.073 29.700 0.080 0.000 1.222 282 E HN 0.407 nan 8.360 nan 0.000 0.429 283 S N 2.792 118.590 115.700 0.164 0.000 2.502 283 S HA 0.307 4.777 4.470 0.000 0.000 0.215 283 S C 0.691 175.487 174.600 0.327 0.000 1.009 283 S CA 0.023 58.333 58.200 0.183 0.000 0.908 283 S CB 0.182 63.464 63.200 0.137 0.000 0.801 283 S HN 0.505 nan 8.310 nan 0.000 0.505 284 F N 0.684 120.670 119.950 0.062 0.000 2.083 284 F HA 0.448 4.975 4.527 0.000 0.000 0.259 284 F C 0.749 176.540 175.800 -0.014 0.000 0.953 284 F CA -0.197 57.829 58.000 0.044 0.000 1.156 284 F CB 0.402 39.434 39.000 0.053 0.000 1.297 284 F HN 0.252 nan 8.300 nan 0.000 0.733 285 G N 0.195 108.816 108.800 -0.298 0.000 2.533 285 G HA2 0.450 4.410 3.960 0.000 0.000 0.304 285 G HA3 0.450 4.410 3.960 0.000 0.000 0.304 285 G C -0.325 174.348 174.900 -0.380 0.000 1.263 285 G CA -0.563 44.488 45.100 -0.083 0.000 0.964 285 G HN 0.108 nan 8.290 nan 0.000 0.479 286 L N 1.591 122.663 121.223 -0.252 0.000 2.131 286 L HA -0.045 4.295 4.340 0.000 0.000 0.210 286 L C 3.084 179.775 176.870 -0.299 0.000 1.092 286 L CA 1.444 56.076 54.840 -0.345 0.000 0.759 286 L CB -1.046 40.878 42.059 -0.224 0.000 0.903 286 L HN 0.532 nan 8.230 nan 0.000 0.435 287 V N -1.296 118.498 119.914 -0.200 0.000 2.660 287 V HA -0.272 3.848 4.120 0.000 0.000 0.257 287 V C 2.223 178.197 176.094 -0.201 0.000 1.088 287 V CA 1.637 63.835 62.300 -0.171 0.000 1.106 287 V CB -0.501 31.245 31.823 -0.128 0.000 0.686 287 V HN 0.474 nan 8.190 nan 0.000 0.481 288 L N -1.165 119.906 121.223 -0.253 0.000 2.046 288 L HA -0.139 4.202 4.340 0.000 0.000 0.208 288 L C 2.608 179.320 176.870 -0.263 0.000 1.077 288 L CA 1.712 56.408 54.840 -0.240 0.000 0.747 288 L CB -0.523 41.366 42.059 -0.285 0.000 0.896 288 L HN 0.355 nan 8.230 nan 0.000 0.432 289 L N -0.166 120.831 121.223 -0.377 0.000 1.994 289 L HA -0.226 4.114 4.340 0.000 0.000 0.208 289 L C 2.511 179.210 176.870 -0.285 0.000 1.071 289 L CA 1.731 56.364 54.840 -0.346 0.000 0.745 289 L CB -0.667 41.138 42.059 -0.423 0.000 0.892 289 L HN 0.217 nan 8.230 nan 0.000 0.431 290 E N -0.595 119.385 120.200 -0.366 0.000 2.048 290 E HA -0.345 4.005 4.350 0.000 0.000 0.202 290 E C 2.191 178.715 176.600 -0.125 0.000 1.021 290 E CA 1.439 57.564 56.400 -0.458 0.000 0.825 290 E CB -0.477 28.996 29.700 -0.378 0.000 0.756 290 E HN 0.552 nan 8.360 nan 0.000 0.454 291 A N 1.502 124.271 122.820 -0.085 0.000 1.859 291 A HA -0.278 4.042 4.320 0.000 0.000 0.217 291 A C 2.281 179.854 177.584 -0.018 0.000 1.198 291 A CA 2.176 54.196 52.037 -0.028 0.000 0.629 291 A CB -0.711 18.258 19.000 -0.051 0.000 0.830 291 A HN 0.162 nan 8.150 nan 0.000 0.446 292 M N -0.826 118.744 119.600 -0.051 0.000 2.065 292 M HA -0.200 4.280 4.480 0.000 0.000 0.259 292 M C 2.540 178.850 176.300 0.017 0.000 1.071 292 M CA 1.619 56.905 55.300 -0.024 0.000 1.109 292 M CB -0.627 31.953 32.600 -0.034 0.000 1.313 292 M HN 0.499 nan 8.290 nan 0.000 0.408 293 A N -0.701 122.125 122.820 0.011 0.000 2.067 293 A HA -0.243 4.077 4.320 0.000 0.000 0.224 293 A C 1.929 179.584 177.584 0.119 0.000 1.172 293 A CA 1.838 53.919 52.037 0.073 0.000 0.662 293 A CB -1.253 17.771 19.000 0.041 0.000 0.814 293 A HN 0.683 nan 8.150 nan 0.000 0.468 294 C N -1.109 118.251 119.300 0.099 0.000 2.614 294 C HA 0.499 4.959 4.460 0.000 0.000 0.299 294 C C 1.822 176.857 174.990 0.076 0.000 1.293 294 C CA 0.025 59.104 59.018 0.101 0.000 1.713 294 C CB -1.367 26.421 27.740 0.081 0.000 1.890 294 C HN 1.169 nan 8.230 nan 0.000 0.602 295 G N 0.873 109.711 108.800 0.064 0.000 2.143 295 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 295 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 295 G C -0.013 174.899 174.900 0.019 0.000 0.991 295 G CA 0.420 45.547 45.100 0.045 0.000 0.689 295 G HN 0.452 nan 8.290 nan 0.000 0.522 296 V N 2.757 122.678 119.914 0.011 0.000 2.333 296 V HA 0.432 4.552 4.120 0.000 0.000 0.274 296 V C -1.165 174.901 176.094 -0.047 0.000 1.028 296 V CA -1.592 60.705 62.300 -0.006 0.000 0.851 296 V CB 1.483 33.315 31.823 0.015 0.000 1.000 296 V HN 0.254 nan 8.190 nan 0.000 0.456 297 P HA 0.180 nan 4.420 nan 0.000 0.269 297 P C -0.640 176.629 177.300 -0.051 0.000 1.209 297 P CA -0.099 62.934 63.100 -0.112 0.000 0.776 297 P CB 0.925 32.507 31.700 -0.197 0.000 0.876 298 C N 2.968 122.237 119.300 -0.051 0.000 2.614 298 C HA 0.595 5.055 4.460 0.000 0.000 0.320 298 C C 0.571 175.563 174.990 0.005 0.000 1.200 298 C CA -0.538 58.467 59.018 -0.022 0.000 1.700 298 C CB 0.971 28.683 27.740 -0.046 0.000 2.275 298 C HN 0.466 nan 8.230 nan 0.000 0.492 299 I N 2.362 122.948 120.570 0.026 0.000 2.537 299 I HA 0.446 4.616 4.170 0.000 0.000 0.276 299 I C 0.508 176.630 176.117 0.008 0.000 1.063 299 I CA 0.334 61.659 61.300 0.041 0.000 1.144 299 I CB 0.728 38.762 38.000 0.056 0.000 1.252 299 I HN 0.858 nan 8.210 nan 0.000 0.480 300 G N 2.934 111.730 108.800 -0.007 0.000 2.432 300 G HA2 0.558 4.518 3.960 0.000 0.000 0.331 300 G HA3 0.558 4.518 3.960 0.000 0.000 0.331 300 G C 0.005 174.906 174.900 0.001 0.000 1.170 300 G CA -0.427 44.669 45.100 -0.006 0.000 0.943 300 G HN 0.447 nan 8.290 nan 0.000 0.483 301 T N -1.235 113.322 114.554 0.005 0.000 2.932 301 T HA 0.132 4.482 4.350 0.000 0.000 0.312 301 T C 0.742 175.458 174.700 0.027 0.000 1.071 301 T CA -0.411 61.697 62.100 0.014 0.000 1.128 301 T CB 1.045 69.920 68.868 0.012 0.000 0.984 301 T HN 0.572 nan 8.240 nan 0.000 0.549 302 R N 1.781 122.303 120.500 0.036 0.000 3.268 302 R HA 0.395 4.735 4.340 0.000 0.000 0.217 302 R C -1.247 175.083 176.300 0.050 0.000 1.568 302 R CA -0.255 55.874 56.100 0.049 0.000 1.322 302 R CB -0.701 29.635 30.300 0.060 0.000 1.280 302 R HN 0.551 nan 8.270 nan 0.000 0.667 303 V N 2.268 122.214 119.914 0.053 0.000 2.588 303 V HA 0.338 4.458 4.120 0.000 0.000 0.304 303 V C 0.707 176.846 176.094 0.076 0.000 1.042 303 V CA -1.059 61.276 62.300 0.058 0.000 0.877 303 V CB 1.851 33.705 31.823 0.051 0.000 0.996 303 V HN 0.776 nan 8.190 nan 0.000 0.425 304 G N 2.748 111.595 108.800 0.079 0.000 2.641 304 G HA2 0.292 4.252 3.960 0.000 0.000 0.293 304 G HA3 0.292 4.252 3.960 0.000 0.000 0.293 304 G C 1.185 176.162 174.900 0.128 0.000 0.541 304 G CA 1.123 46.282 45.100 0.097 0.000 1.196 304 G HN 1.995 nan 8.290 nan 0.000 0.237 305 G N 1.683 110.581 108.800 0.163 0.000 2.284 305 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 305 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 305 G C 1.122 176.157 174.900 0.225 0.000 0.998 305 G CA 0.298 45.537 45.100 0.232 0.000 0.651 305 G HN 0.511 nan 8.290 nan 0.000 0.489 306 I N 1.449 122.100 120.570 0.135 0.000 2.429 306 I HA 0.056 4.226 4.170 0.000 0.000 0.247 306 I C -0.233 175.933 176.117 0.082 0.000 1.099 306 I CA 1.019 62.362 61.300 0.072 0.000 1.422 306 I CB -1.673 36.351 38.000 0.041 0.000 1.112 306 I HN 0.007 nan 8.210 nan 0.000 0.430 307 P HA -0.157 nan 4.420 nan 0.000 0.222 307 P C 1.023 178.395 177.300 0.120 0.000 1.142 307 P CA 1.326 64.483 63.100 0.096 0.000 0.788 307 P CB -0.072 31.685 31.700 0.095 0.000 0.767 308 E N -1.210 119.096 120.200 0.177 0.000 2.478 308 E HA -0.017 4.334 4.350 0.000 0.000 0.194 308 E C 1.489 178.214 176.600 0.208 0.000 1.045 308 E CA 0.592 57.123 56.400 0.220 0.000 0.868 308 E CB 0.000 29.926 29.700 0.376 0.000 0.885 308 E HN 0.280 nan 8.360 nan 0.000 0.505 309 V N -2.388 117.623 119.914 0.162 0.000 3.359 309 V HA 0.266 4.386 4.120 0.000 0.000 0.245 309 V C 0.860 177.001 176.094 0.079 0.000 1.247 309 V CA -0.105 62.288 62.300 0.155 0.000 1.145 309 V CB 0.274 32.042 31.823 -0.092 0.000 0.906 309 V HN -0.023 nan 8.190 nan 0.000 0.464 310 I N 3.515 124.103 120.570 0.030 0.000 2.312 310 I HA 0.366 4.536 4.170 0.000 0.000 0.290 310 I C -0.385 175.738 176.117 0.010 0.000 1.008 310 I CA -0.263 61.033 61.300 -0.007 0.000 1.226 310 I CB 1.544 39.522 38.000 -0.038 0.000 1.371 310 I HN 0.481 nan 8.210 nan 0.000 0.468 311 Q N 6.177 125.976 119.800 -0.001 0.000 2.400 311 Q HA 0.296 4.636 4.340 0.000 0.000 0.255 311 Q C -0.250 175.764 176.000 0.023 0.000 1.008 311 Q CA -0.727 55.090 55.803 0.023 0.000 0.841 311 Q CB 1.058 29.804 28.738 0.013 0.000 1.220 311 Q HN 0.628 nan 8.270 nan 0.000 0.474 312 H N 2.396 121.430 119.070 -0.060 0.000 3.192 312 H HA 0.015 4.571 4.556 0.000 0.000 0.295 312 H C 1.283 176.522 175.328 -0.149 0.000 0.943 312 H CA 1.594 57.590 56.048 -0.087 0.000 1.416 312 H CB 0.173 29.945 29.762 0.016 0.000 1.434 312 H HN 1.071 nan 8.280 nan 0.000 0.565 313 G N 3.886 112.664 108.800 -0.035 0.000 2.253 313 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 313 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 313 G C 0.992 175.822 174.900 -0.118 0.000 0.998 313 G CA 0.641 45.716 45.100 -0.042 0.000 0.621 313 G HN 0.656 nan 8.290 nan 0.000 0.524 314 D N -0.110 120.228 120.400 -0.104 0.000 2.490 314 D HA 0.128 4.768 4.640 0.000 0.000 0.244 314 D C 2.420 178.650 176.300 -0.117 0.000 0.979 314 D CA 2.278 56.229 54.000 -0.080 0.000 0.924 314 D CB 0.032 40.809 40.800 -0.039 0.000 1.075 314 D HN 0.623 nan 8.370 nan 0.000 0.488 315 T N -2.997 111.472 114.554 -0.142 0.000 3.111 315 T HA 0.609 4.959 4.350 0.000 0.000 0.284 315 T C 0.691 175.273 174.700 -0.196 0.000 0.983 315 T CA 0.156 62.177 62.100 -0.131 0.000 0.900 315 T CB 1.284 70.116 68.868 -0.060 0.000 1.132 315 T HN 0.215 nan 8.240 nan 0.000 0.531 316 G N 0.052 108.644 108.800 -0.346 0.000 2.333 316 G HA2 0.459 4.419 3.960 0.000 0.000 0.288 316 G HA3 0.459 4.419 3.960 0.000 0.000 0.288 316 G C -2.400 172.077 174.900 -0.703 0.000 1.286 316 G CA -1.000 43.852 45.100 -0.414 0.000 0.865 316 G HN 0.194 nan 8.290 nan 0.000 0.506 317 Y N -0.967 119.189 120.300 -0.239 0.000 2.553 317 Y HA 0.784 5.334 4.550 0.000 0.000 0.347 317 Y C 0.401 176.073 175.900 -0.380 0.000 1.019 317 Y CA -0.926 56.844 58.100 -0.550 0.000 1.032 317 Y CB 2.288 40.474 38.460 -0.457 0.000 1.284 317 Y HN 0.499 nan 8.280 nan 0.000 0.466 318 L N 1.825 122.886 121.223 -0.270 0.000 2.260 318 L HA 0.895 5.235 4.340 0.000 0.000 0.265 318 L C -0.826 176.049 176.870 0.008 0.000 1.015 318 L CA -1.008 53.804 54.840 -0.048 0.000 0.826 318 L CB 2.220 44.299 42.059 0.034 0.000 1.373 318 L HN 0.922 nan 8.230 nan 0.000 0.450 319 C N -2.016 117.305 119.300 0.035 0.000 3.068 319 C HA 0.355 4.815 4.460 0.000 0.000 0.344 319 C C -0.750 174.259 174.990 0.032 0.000 1.223 319 C CA -1.183 57.860 59.018 0.042 0.000 1.153 319 C CB 0.821 28.573 27.740 0.020 0.000 1.396 319 C HN 0.766 nan 8.230 nan 0.000 0.485 320 E N 1.070 121.289 120.200 0.031 0.000 2.418 320 E HA 0.390 4.740 4.350 0.000 0.000 0.261 320 E C 0.651 177.259 176.600 0.013 0.000 1.070 320 E CA -0.037 56.377 56.400 0.024 0.000 0.931 320 E CB 0.609 30.323 29.700 0.023 0.000 0.954 320 E HN 1.420 nan 8.360 nan 0.000 0.439 321 V N 0.130 120.052 119.914 0.012 0.000 2.715 321 V HA 0.514 4.634 4.120 0.000 0.000 0.299 321 V C 1.277 177.371 176.094 -0.000 0.000 1.054 321 V CA 0.296 62.599 62.300 0.004 0.000 1.077 321 V CB 0.514 32.341 31.823 0.007 0.000 0.972 321 V HN 0.844 nan 8.190 nan 0.000 0.484 322 G N 2.498 111.293 108.800 -0.009 0.000 2.199 322 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 322 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 322 G C 0.385 175.279 174.900 -0.010 0.000 0.982 322 G CA 0.311 45.405 45.100 -0.010 0.000 0.632 322 G HN 0.991 nan 8.290 nan 0.000 0.529 323 D N 2.096 122.491 120.400 -0.008 0.000 2.885 323 D HA 0.225 4.865 4.640 0.000 0.000 0.234 323 D C 2.253 178.544 176.300 -0.014 0.000 1.129 323 D CA 0.927 54.922 54.000 -0.008 0.000 0.991 323 D CB -0.332 40.467 40.800 -0.002 0.000 1.137 323 D HN 0.512 nan 8.370 nan 0.000 0.459 324 T N -2.196 112.348 114.554 -0.017 0.000 2.653 324 T HA -0.295 4.055 4.350 0.000 0.000 0.268 324 T C 1.957 176.645 174.700 -0.020 0.000 1.035 324 T CA 2.259 64.347 62.100 -0.019 0.000 1.154 324 T CB -0.732 68.126 68.868 -0.017 0.000 0.862 324 T HN 0.300 nan 8.240 nan 0.000 0.441 325 T N 0.199 114.742 114.554 -0.018 0.000 2.652 325 T HA 0.026 4.376 4.350 0.000 0.000 0.267 325 T C 2.363 177.047 174.700 -0.026 0.000 1.039 325 T CA 1.395 63.481 62.100 -0.022 0.000 1.153 325 T CB -1.554 67.303 68.868 -0.018 0.000 0.863 325 T HN 0.536 nan 8.240 nan 0.000 0.428 326 G N 1.070 109.856 108.800 -0.022 0.000 2.442 326 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 326 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 326 G C 1.675 176.550 174.900 -0.041 0.000 1.141 326 G CA 1.048 46.133 45.100 -0.026 0.000 0.763 326 G HN 0.503 nan 8.290 nan 0.000 0.554 327 V N 1.515 121.408 119.914 -0.034 0.000 2.307 327 V HA -0.116 4.004 4.120 0.000 0.000 0.245 327 V C 3.323 179.390 176.094 -0.045 0.000 1.045 327 V CA 1.978 64.254 62.300 -0.039 0.000 1.024 327 V CB -1.032 30.775 31.823 -0.026 0.000 0.651 327 V HN 0.477 nan 8.190 nan 0.000 0.449 328 A N 0.274 123.073 122.820 -0.036 0.000 1.883 328 A HA -0.285 4.035 4.320 0.000 0.000 0.217 328 A C 2.008 179.560 177.584 -0.053 0.000 1.186 328 A CA 2.183 54.197 52.037 -0.038 0.000 0.624 328 A CB -0.746 18.230 19.000 -0.040 0.000 0.822 328 A HN 0.571 nan 8.150 nan 0.000 0.444 329 D N -0.915 119.450 120.400 -0.058 0.000 2.104 329 D HA -0.193 4.447 4.640 0.000 0.000 0.194 329 D C 2.058 178.297 176.300 -0.101 0.000 0.994 329 D CA 1.901 55.861 54.000 -0.067 0.000 0.830 329 D CB -0.489 40.276 40.800 -0.057 0.000 0.959 329 D HN 0.562 nan 8.370 nan 0.000 0.452 330 Q N 0.823 120.539 119.800 -0.139 0.000 2.124 330 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 330 Q C 1.823 177.682 176.000 -0.234 0.000 0.977 330 Q CA 1.785 57.427 55.803 -0.268 0.000 0.850 330 Q CB -0.315 28.227 28.738 -0.327 0.000 0.901 330 Q HN 0.228 nan 8.270 nan 0.000 0.429 331 A N 0.324 123.076 122.820 -0.114 0.000 1.840 331 A HA -0.104 4.216 4.320 0.000 0.000 0.214 331 A C 2.001 179.574 177.584 -0.019 0.000 1.198 331 A CA 1.510 53.524 52.037 -0.037 0.000 0.608 331 A CB -0.999 18.001 19.000 0.001 0.000 0.839 331 A HN 0.570 nan 8.150 nan 0.000 0.443 332 I N -1.414 119.136 120.570 -0.034 0.000 2.185 332 I HA -0.331 3.839 4.170 0.000 0.000 0.246 332 I C 2.243 178.347 176.117 -0.021 0.000 1.088 332 I CA 2.474 63.757 61.300 -0.029 0.000 1.347 332 I CB -0.937 37.036 38.000 -0.044 0.000 1.041 332 I HN 0.418 nan 8.210 nan 0.000 0.415 333 Q N 1.269 121.045 119.800 -0.040 0.000 2.020 333 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 333 Q C 2.286 178.292 176.000 0.010 0.000 0.982 333 Q CA 2.341 58.127 55.803 -0.030 0.000 0.838 333 Q CB -0.527 28.171 28.738 -0.067 0.000 0.899 333 Q HN 0.621 nan 8.270 nan 0.000 0.423 334 L N 0.659 121.894 121.223 0.020 0.000 2.201 334 L HA -0.044 4.296 4.340 0.000 0.000 0.212 334 L C 2.215 179.187 176.870 0.171 0.000 1.105 334 L CA 1.171 56.086 54.840 0.124 0.000 0.775 334 L CB -0.424 41.745 42.059 0.182 0.000 0.913 334 L HN 0.225 nan 8.230 nan 0.000 0.440 335 L N -0.548 120.738 121.223 0.105 0.000 2.109 335 L HA -0.168 4.173 4.340 0.000 0.000 0.207 335 L C 2.517 179.390 176.870 0.005 0.000 1.086 335 L CA 1.468 56.348 54.840 0.067 0.000 0.760 335 L CB -0.528 41.554 42.059 0.039 0.000 0.910 335 L HN 0.389 nan 8.230 nan 0.000 0.437 336 K N -1.177 119.232 120.400 0.015 0.000 2.078 336 K HA -0.023 4.297 4.320 0.000 0.000 0.203 336 K C 0.712 177.322 176.600 0.017 0.000 1.043 336 K CA 0.099 56.387 56.287 0.002 0.000 0.960 336 K CB -0.468 32.032 32.500 0.000 0.000 0.761 336 K HN -0.010 nan 8.250 nan 0.000 0.448 337 D N 2.672 123.096 120.400 0.040 0.000 2.451 337 D HA -0.091 4.549 4.640 0.000 0.000 0.254 337 D C 0.276 176.621 176.300 0.075 0.000 1.204 337 D CA 0.498 54.531 54.000 0.056 0.000 0.896 337 D CB 0.983 41.825 40.800 0.070 0.000 1.136 337 D HN 0.366 nan 8.370 nan 0.000 0.499 338 E N 3.046 123.278 120.200 0.053 0.000 2.452 338 E HA -0.063 4.287 4.350 0.000 0.000 0.197 338 E C 0.893 177.546 176.600 0.089 0.000 1.022 338 E CA -0.058 56.374 56.400 0.053 0.000 0.890 338 E CB 0.435 30.140 29.700 0.009 0.000 0.918 338 E HN 0.404 nan 8.360 nan 0.000 0.496 339 E N 0.840 121.086 120.200 0.077 0.000 2.008 339 E HA -0.155 4.195 4.350 0.000 0.000 0.191 339 E C 2.137 178.791 176.600 0.091 0.000 0.986 339 E CA 0.584 57.027 56.400 0.071 0.000 0.807 339 E CB -0.375 29.358 29.700 0.053 0.000 0.766 339 E HN 0.248 nan 8.360 nan 0.000 0.450 340 L N 1.544 122.828 121.223 0.102 0.000 2.043 340 L HA -0.205 4.135 4.340 0.000 0.000 0.212 340 L C 2.435 179.379 176.870 0.124 0.000 1.075 340 L CA 1.930 56.836 54.840 0.110 0.000 0.752 340 L CB -0.729 41.411 42.059 0.134 0.000 0.891 340 L HN 0.260 nan 8.230 nan 0.000 0.432 341 H N -0.527 118.582 119.070 0.064 0.000 2.423 341 H HA -0.052 4.504 4.556 0.000 0.000 0.297 341 H C 2.087 177.441 175.328 0.043 0.000 1.075 341 H CA 1.210 57.294 56.048 0.060 0.000 1.342 341 H CB 0.314 30.109 29.762 0.056 0.000 1.395 341 H HN 0.268 nan 8.280 nan 0.000 0.530 342 R N 0.471 121.094 120.500 0.204 0.000 2.119 342 R HA -0.040 4.300 4.340 0.000 0.000 0.222 342 R C 1.834 178.170 176.300 0.060 0.000 1.088 342 R CA 0.482 56.664 56.100 0.138 0.000 0.984 342 R CB -0.205 30.157 30.300 0.104 0.000 0.884 342 R HN 0.430 nan 8.270 nan 0.000 0.447 343 N N 0.827 119.555 118.700 0.046 0.000 2.109 343 N HA -0.106 4.634 4.740 0.000 0.000 0.188 343 N C 1.779 177.281 175.510 -0.012 0.000 1.034 343 N CA 1.080 54.142 53.050 0.019 0.000 0.846 343 N CB -0.315 38.187 38.487 0.025 0.000 1.010 343 N HN 0.112 nan 8.380 nan 0.000 0.425 344 M N 0.709 120.286 119.600 -0.038 0.000 2.065 344 M HA -0.097 4.383 4.480 0.000 0.000 0.259 344 M C 1.927 178.169 176.300 -0.097 0.000 1.069 344 M CA 2.106 57.353 55.300 -0.090 0.000 1.110 344 M CB -0.619 31.902 32.600 -0.131 0.000 1.328 344 M HN 0.201 nan 8.290 nan 0.000 0.405 345 G N -0.871 107.853 108.800 -0.127 0.000 2.485 345 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 345 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 345 G C 1.291 176.177 174.900 -0.023 0.000 1.115 345 G CA 1.422 46.466 45.100 -0.093 0.000 0.751 345 G HN 0.491 nan 8.290 nan 0.000 0.567 346 E N 0.262 120.456 120.200 -0.009 0.000 2.060 346 E HA 0.063 4.413 4.350 0.000 0.000 0.189 346 E C 2.684 179.287 176.600 0.006 0.000 0.974 346 E CA 0.246 56.652 56.400 0.010 0.000 0.808 346 E CB -0.188 29.520 29.700 0.015 0.000 0.768 346 E HN 0.062 nan 8.360 nan 0.000 0.453 347 R N 0.597 121.092 120.500 -0.008 0.000 2.094 347 R HA -0.133 4.207 4.340 0.000 0.000 0.239 347 R C 2.171 178.470 176.300 -0.002 0.000 1.137 347 R CA 1.466 57.561 56.100 -0.010 0.000 0.943 347 R CB -1.239 29.043 30.300 -0.029 0.000 0.850 347 R HN 0.290 nan 8.270 nan 0.000 0.433 348 A N 2.094 124.904 122.820 -0.016 0.000 1.849 348 A HA -0.238 4.082 4.320 0.000 0.000 0.217 348 A C 2.060 179.666 177.584 0.038 0.000 1.202 348 A CA 2.192 54.226 52.037 -0.004 0.000 0.629 348 A CB -0.668 18.312 19.000 -0.033 0.000 0.834 348 A HN 0.524 nan 8.150 nan 0.000 0.447 349 R N -0.208 120.318 120.500 0.044 0.000 2.377 349 R HA -0.045 4.295 4.340 0.000 0.000 0.207 349 R C 1.328 177.696 176.300 0.114 0.000 1.075 349 R CA 1.478 57.629 56.100 0.084 0.000 1.035 349 R CB -0.326 30.024 30.300 0.083 0.000 0.857 349 R HN 0.681 nan 8.270 nan 0.000 0.475 350 E N 1.215 121.466 120.200 0.086 0.000 2.079 350 E HA -0.073 4.277 4.350 0.000 0.000 0.191 350 E C 1.963 178.637 176.600 0.124 0.000 0.961 350 E CA 1.034 57.494 56.400 0.100 0.000 0.823 350 E CB 0.136 29.866 29.700 0.049 0.000 0.789 350 E HN 0.453 nan 8.360 nan 0.000 0.459 351 S N 0.744 116.486 115.700 0.069 0.000 2.440 351 S HA -0.103 4.367 4.470 0.000 0.000 0.238 351 S C 2.086 176.713 174.600 0.045 0.000 1.010 351 S CA 0.746 58.963 58.200 0.029 0.000 0.972 351 S CB -0.318 62.885 63.200 0.004 0.000 0.774 351 S HN -0.015 nan 8.310 nan 0.000 0.501 352 V N 0.649 120.653 119.914 0.151 0.000 2.283 352 V HA -0.074 4.046 4.120 0.000 0.000 0.243 352 V C 2.171 178.387 176.094 0.203 0.000 1.039 352 V CA 1.830 64.291 62.300 0.268 0.000 1.016 352 V CB -0.968 30.986 31.823 0.218 0.000 0.650 352 V HN 0.656 nan 8.190 nan 0.000 0.449 353 Y N 0.878 121.235 120.300 0.095 0.000 2.256 353 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 353 Y C 2.551 178.471 175.900 0.033 0.000 1.155 353 Y CA 1.836 59.983 58.100 0.079 0.000 1.203 353 Y CB -0.015 38.482 38.460 0.062 0.000 0.980 353 Y HN 0.245 nan 8.280 nan 0.000 0.530 354 E N 0.343 120.574 120.200 0.052 0.000 2.017 354 E HA -0.249 4.101 4.350 0.000 0.000 0.193 354 E C 1.924 178.408 176.600 -0.195 0.000 0.997 354 E CA 2.183 58.557 56.400 -0.044 0.000 0.804 354 E CB -0.317 29.365 29.700 -0.030 0.000 0.757 354 E HN 0.853 nan 8.360 nan 0.000 0.448 355 Q N -1.886 117.703 119.800 -0.351 0.000 2.246 355 Q HA 0.113 4.453 4.340 0.000 0.000 0.222 355 Q C 0.613 176.244 176.000 -0.616 0.000 0.851 355 Q CA 0.046 55.526 55.803 -0.538 0.000 0.945 355 Q CB 0.346 28.623 28.738 -0.768 0.000 1.122 355 Q HN 0.094 nan 8.270 nan 0.000 0.508 356 F N 0.931 120.865 119.950 -0.027 0.000 2.724 356 F HA 0.367 4.894 4.527 0.000 0.000 0.310 356 F C 0.336 176.159 175.800 0.037 0.000 1.107 356 F CA -1.176 56.853 58.000 0.048 0.000 1.218 356 F CB 0.585 39.620 39.000 0.058 0.000 1.042 356 F HN -0.068 nan 8.300 nan 0.000 0.540 357 R N 1.600 122.106 120.500 0.010 0.000 2.485 357 R HA -0.058 4.282 4.340 0.000 0.000 0.304 357 R C 1.627 177.929 176.300 0.003 0.000 0.934 357 R CA 0.789 56.814 56.100 -0.124 0.000 1.102 357 R CB 0.415 30.460 30.300 -0.424 0.000 0.906 357 R HN 0.308 nan 8.270 nan 0.000 0.407 358 S N 3.534 119.283 115.700 0.080 0.000 2.359 358 S HA -0.287 4.183 4.470 0.000 0.000 0.223 358 S C 1.404 175.894 174.600 -0.182 0.000 1.039 358 S CA 1.450 59.663 58.200 0.021 0.000 1.042 358 S CB -0.412 62.926 63.200 0.231 0.000 0.915 358 S HN 0.812 nan 8.310 nan 0.000 0.439 359 E N 1.578 121.730 120.200 -0.079 0.000 2.209 359 E HA -0.146 4.204 4.350 0.000 0.000 0.196 359 E C 2.027 178.571 176.600 -0.094 0.000 0.993 359 E CA 1.458 57.814 56.400 -0.073 0.000 0.819 359 E CB -0.371 29.321 29.700 -0.014 0.000 0.745 359 E HN 0.736 nan 8.360 nan 0.000 0.477 360 K N 0.321 120.657 120.400 -0.108 0.000 1.991 360 K HA -0.104 4.216 4.320 0.000 0.000 0.207 360 K C 1.943 178.486 176.600 -0.096 0.000 1.045 360 K CA 1.274 57.505 56.287 -0.094 0.000 0.937 360 K CB -0.134 32.304 32.500 -0.104 0.000 0.720 360 K HN 0.108 nan 8.250 nan 0.000 0.438 361 I N 1.292 121.803 120.570 -0.098 0.000 2.163 361 I HA -0.262 3.908 4.170 0.000 0.000 0.243 361 I C 2.239 178.273 176.117 -0.138 0.000 1.085 361 I CA 0.967 62.212 61.300 -0.092 0.000 1.347 361 I CB -0.449 37.574 38.000 0.038 0.000 1.044 361 I HN -0.004 nan 8.210 nan 0.000 0.408 362 V N -0.182 119.576 119.914 -0.260 0.000 2.380 362 V HA -0.315 3.805 4.120 0.000 0.000 0.251 362 V C 2.467 178.538 176.094 -0.040 0.000 1.063 362 V CA 2.170 64.383 62.300 -0.145 0.000 1.055 362 V CB -0.840 30.858 31.823 -0.208 0.000 0.657 362 V HN 0.416 nan 8.190 nan 0.000 0.455 363 S N -0.862 114.802 115.700 -0.059 0.000 2.423 363 S HA -0.207 4.263 4.470 0.000 0.000 0.231 363 S C 1.940 176.498 174.600 -0.070 0.000 1.014 363 S CA 1.192 59.375 58.200 -0.029 0.000 0.965 363 S CB -0.231 62.955 63.200 -0.023 0.000 0.785 363 S HN 0.695 nan 8.310 nan 0.000 0.495 364 Q N -0.251 119.471 119.800 -0.130 0.000 2.046 364 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 364 Q C 1.676 177.505 176.000 -0.285 0.000 0.975 364 Q CA 1.385 57.063 55.803 -0.209 0.000 0.836 364 Q CB -0.355 28.210 28.738 -0.288 0.000 0.896 364 Q HN 0.621 nan 8.270 nan 0.000 0.428 365 Y N 1.176 121.316 120.300 -0.267 0.000 2.224 365 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 365 Y C 2.461 177.836 175.900 -0.876 0.000 1.146 365 Y CA 1.184 58.975 58.100 -0.515 0.000 1.182 365 Y CB 0.099 38.353 38.460 -0.343 0.000 0.983 365 Y HN 0.210 nan 8.280 nan 0.000 0.524 366 E N -0.200 119.802 120.200 -0.330 0.000 2.077 366 E HA -0.228 4.122 4.350 0.000 0.000 0.193 366 E C 2.173 178.720 176.600 -0.087 0.000 0.989 366 E CA 2.024 58.293 56.400 -0.218 0.000 0.800 366 E CB -0.049 29.700 29.700 0.083 0.000 0.746 366 E HN 0.528 nan 8.360 nan 0.000 0.452 367 T N -1.054 113.482 114.554 -0.030 0.000 2.904 367 T HA -0.060 4.290 4.350 0.000 0.000 0.267 367 T C 1.958 176.648 174.700 -0.017 0.000 1.059 367 T CA 0.798 62.938 62.100 0.066 0.000 1.137 367 T CB -0.343 68.535 68.868 0.016 0.000 0.879 367 T HN 0.136 nan 8.240 nan 0.000 0.467 368 I N -0.109 120.357 120.570 -0.174 0.000 2.286 368 I HA -0.136 4.034 4.170 0.000 0.000 0.248 368 I C 2.357 178.435 176.117 -0.064 0.000 1.115 368 I CA 1.413 62.618 61.300 -0.157 0.000 1.392 368 I CB -0.463 37.396 38.000 -0.235 0.000 1.065 368 I HN 0.181 nan 8.210 nan 0.000 0.418 369 Y N 0.134 120.361 120.300 -0.120 0.000 2.133 369 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 369 Y C 2.553 178.347 175.900 -0.176 0.000 1.134 369 Y CA 0.881 58.848 58.100 -0.220 0.000 1.133 369 Y CB -1.545 36.680 38.460 -0.392 0.000 0.987 369 Y HN 0.079 nan 8.280 nan 0.000 0.502 370 Y N 0.383 120.752 120.300 0.114 0.000 2.165 370 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 370 Y C 2.245 178.162 175.900 0.027 0.000 1.155 370 Y CA 1.467 59.603 58.100 0.060 0.000 1.164 370 Y CB -0.809 37.679 38.460 0.047 0.000 0.978 370 Y HN 0.111 nan 8.280 nan 0.000 0.513 371 D N -0.869 119.627 120.400 0.160 0.000 2.117 371 D HA -0.154 4.487 4.640 0.000 0.000 0.197 371 D C 2.163 178.492 176.300 0.047 0.000 0.987 371 D CA 0.958 55.003 54.000 0.076 0.000 0.829 371 D CB -0.467 40.351 40.800 0.030 0.000 0.961 371 D HN 0.158 nan 8.370 nan 0.000 0.460 372 V N 0.231 120.167 119.914 0.038 0.000 3.383 372 V HA -0.080 4.040 4.120 0.000 0.000 0.272 372 V C 1.194 177.296 176.094 0.014 0.000 1.181 372 V CA 0.849 63.158 62.300 0.014 0.000 1.171 372 V CB -0.381 31.445 31.823 0.004 0.000 0.800 372 V HN 0.107 nan 8.190 nan 0.000 0.515 373 L N -0.505 120.741 121.223 0.039 0.000 3.468 373 L HA 0.693 5.033 4.340 0.000 0.000 0.181 373 L C 0.763 177.659 176.870 0.043 0.000 1.344 373 L CA 0.295 55.157 54.840 0.037 0.000 1.236 373 L CB -0.291 41.800 42.059 0.053 0.000 1.635 373 L HN 0.121 nan 8.230 nan 0.000 0.759 374 R N 0.000 120.539 120.500 0.065 0.000 2.786 374 R HA 0.000 4.340 4.340 0.000 0.000 0.208 374 R CA 0.000 nan 56.100 nan 0.000 0.921 374 R CB 0.000 nan 30.300 nan 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535