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_F 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 0.279 0.000 0.988 2 K CA 0.000 56.389 56.287 0.170 0.000 0.838 2 K CB 0.000 32.596 32.500 0.161 0.000 1.064 3 L N 1.348 122.802 121.223 0.385 0.000 2.482 3 L HA 0.459 4.798 4.340 -0.001 0.000 0.263 3 L C -1.481 175.426 176.870 0.061 0.000 0.957 3 L CA -0.466 54.468 54.840 0.157 0.000 0.836 3 L CB 2.299 44.311 42.059 -0.079 0.000 1.324 3 L HN 0.217 nan 8.230 nan 0.000 0.406 4 K N 5.264 125.642 120.400 -0.037 0.000 2.299 4 K HA 0.591 4.910 4.320 -0.001 0.000 0.268 4 K C -0.892 175.618 176.600 -0.151 0.000 1.075 4 K CA -0.377 55.885 56.287 -0.042 0.000 0.936 4 K CB 0.671 33.136 32.500 -0.058 0.000 1.228 4 K HN 0.312 nan 8.250 nan 0.000 0.454 5 I N 1.398 121.863 120.570 -0.175 0.000 2.525 5 I HA 0.416 4.585 4.170 -0.001 0.000 0.301 5 I C 0.733 176.717 176.117 -0.221 0.000 0.992 5 I CA -0.889 60.230 61.300 -0.302 0.000 1.162 5 I CB 1.467 39.203 38.000 -0.440 0.000 1.332 5 I HN 0.540 nan 8.210 nan 0.000 0.458 6 G N 5.491 114.148 108.800 -0.238 0.000 2.487 6 G HA2 0.672 4.631 3.960 -0.001 0.000 0.314 6 G HA3 0.672 4.631 3.960 -0.001 0.000 0.314 6 G C -0.937 173.833 174.900 -0.217 0.000 1.267 6 G CA -0.233 44.747 45.100 -0.201 0.000 0.937 6 G HN 0.344 nan 8.290 nan 0.000 0.481 7 I N 1.115 121.497 120.570 -0.314 0.000 2.460 7 I HA 0.527 4.696 4.170 -0.001 0.000 0.298 7 I C 0.308 176.373 176.117 -0.086 0.000 0.989 7 I CA -0.287 60.871 61.300 -0.238 0.000 1.173 7 I CB 2.510 40.257 38.000 -0.421 0.000 1.338 7 I HN 0.268 nan 8.210 nan 0.000 0.456 8 T N 4.721 119.231 114.554 -0.074 0.000 2.879 8 T HA 0.686 5.036 4.350 -0.001 0.000 0.290 8 T C -0.844 173.677 174.700 -0.298 0.000 0.993 8 T CA -0.457 61.533 62.100 -0.185 0.000 0.975 8 T CB 0.934 69.615 68.868 -0.312 0.000 0.981 8 T HN 0.886 nan 8.240 nan 0.000 0.439 9 C N 1.518 120.628 119.300 -0.316 0.000 3.260 9 C HA 0.647 5.106 4.460 -0.001 0.000 0.366 9 C C -2.015 172.853 174.990 -0.204 0.000 1.537 9 C CA -1.156 57.682 59.018 -0.299 0.000 1.160 9 C CB 0.280 27.896 27.740 -0.206 0.000 1.760 9 C HN 0.717 nan 8.230 nan 0.000 0.432 10 Y N 1.567 121.883 120.300 0.026 0.000 2.931 10 Y HA 0.521 5.070 4.550 -0.001 0.000 0.330 10 Y C -1.796 174.067 175.900 -0.063 0.000 1.115 10 Y CA -2.007 56.090 58.100 -0.005 0.000 1.283 10 Y CB -0.892 37.548 38.460 -0.034 0.000 1.215 10 Y HN 0.570 nan 8.280 nan 0.000 0.534 15 G N 0.619 109.402 108.800 -0.029 0.000 2.395 15 G HA2 0.093 4.053 3.960 -0.001 0.000 0.214 15 G HA3 0.093 4.053 3.960 -0.001 0.000 0.214 15 G C 2.245 177.090 174.900 -0.091 0.000 1.177 15 G CA 2.622 47.710 45.100 -0.020 0.000 0.794 15 G HN 1.541 nan 8.290 nan 0.000 0.532 16 S N 0.982 116.546 115.700 -0.226 0.000 2.374 16 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 16 S C 2.464 176.924 174.600 -0.234 0.000 1.037 16 S CA 1.837 59.785 58.200 -0.421 0.000 1.024 16 S CB -1.068 61.914 63.200 -0.363 0.000 0.861 16 S HN 0.464 nan 8.310 nan 0.000 0.456 17 G N 1.592 110.315 108.800 -0.129 0.000 2.421 17 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 17 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 17 G C 1.481 176.307 174.900 -0.124 0.000 1.171 17 G CA 1.106 46.140 45.100 -0.109 0.000 0.775 17 G HN 0.506 nan 8.290 nan 0.000 0.543 18 V N 0.813 120.667 119.914 -0.099 0.000 2.231 18 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 18 V C 3.041 179.052 176.094 -0.138 0.000 1.054 18 V CA 1.890 64.134 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 1.061 120.879 119.914 -0.160 0.000 2.261 19 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 19 V C 2.726 178.719 176.094 -0.168 0.000 1.047 19 V CA 2.298 64.475 62.300 -0.204 0.000 1.015 19 V CB -1.735 30.079 31.823 -0.015 0.000 0.642 19 V HN 0.604 nan 8.190 nan 0.000 0.446 20 G N -0.101 108.486 108.800 -0.354 0.000 2.476 20 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 20 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 20 G C 1.687 176.542 174.900 -0.074 0.000 1.164 20 G CA 1.834 46.599 45.100 -0.559 0.000 0.768 20 G HN 0.486 nan 8.290 nan 0.000 0.560 21 T N 0.525 115.062 114.554 -0.027 0.000 2.708 21 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 21 T C 2.217 177.003 174.700 0.143 0.000 1.037 21 T CA 1.623 63.758 62.100 0.059 0.000 1.146 21 T CB -0.162 68.644 68.868 -0.103 0.000 0.865 21 T HN 0.354 nan 8.240 nan 0.000 0.435 22 E N 1.034 121.282 120.200 0.080 0.000 2.072 22 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 22 E C 1.981 178.779 176.600 0.330 0.000 0.985 22 E CA 0.549 57.050 56.400 0.167 0.000 0.801 22 E CB -0.582 29.159 29.700 0.068 0.000 0.750 22 E HN 0.323 nan 8.360 nan 0.000 0.452 23 L N -0.126 121.328 121.223 0.384 0.000 2.079 23 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 23 L C 2.083 179.070 176.870 0.195 0.000 1.081 23 L CA 2.498 57.579 54.840 0.401 0.000 0.752 23 L CB -1.056 41.166 42.059 0.272 0.000 0.896 23 L HN 0.212 nan 8.230 nan 0.000 0.433 24 G N -0.906 107.992 108.800 0.164 0.000 2.403 24 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 24 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 24 G C 1.695 176.627 174.900 0.054 0.000 1.154 24 G CA 0.710 45.838 45.100 0.046 0.000 0.784 24 G HN 0.465 nan 8.290 nan 0.000 0.538 25 K N -0.127 120.333 120.400 0.100 0.000 2.026 25 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 25 K C 2.642 179.220 176.600 -0.037 0.000 1.048 25 K CA 1.325 57.566 56.287 -0.077 0.000 0.929 25 K CB -0.138 32.348 32.500 -0.024 0.000 0.713 25 K HN 0.182 nan 8.250 nan 0.000 0.439 26 Q N 0.741 120.596 119.800 0.090 0.000 2.002 26 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 26 Q C 2.360 178.421 176.000 0.102 0.000 0.988 26 Q CA 1.552 57.418 55.803 0.106 0.000 0.843 26 Q CB -0.466 28.339 28.738 0.112 0.000 0.908 26 Q HN 0.394 nan 8.270 nan 0.000 0.420 27 L N 0.389 121.685 121.223 0.122 0.000 2.129 27 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 27 L C 2.481 179.467 176.870 0.193 0.000 1.087 27 L CA 1.128 56.089 54.840 0.202 0.000 0.757 27 L CB -0.602 41.549 42.059 0.154 0.000 0.896 27 L HN 0.186 nan 8.230 nan 0.000 0.434 28 A N -0.051 122.811 122.820 0.070 0.000 1.855 28 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 28 A C 2.103 179.735 177.584 0.080 0.000 1.191 28 A CA 1.527 53.587 52.037 0.038 0.000 0.613 28 A CB -0.459 18.475 19.000 -0.110 0.000 0.829 28 A HN 0.460 nan 8.150 nan 0.000 0.442 29 E N -0.282 119.970 120.200 0.087 0.000 2.267 29 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 29 E C 1.553 178.207 176.600 0.089 0.000 0.998 29 E CA 0.807 57.289 56.400 0.137 0.000 0.830 29 E CB -0.172 29.621 29.700 0.156 0.000 0.751 29 E HN 0.508 nan 8.360 nan 0.000 0.491 30 R N -0.380 120.162 120.500 0.070 0.000 2.335 30 R HA 0.088 4.427 4.340 -0.001 0.000 0.223 30 R C 1.014 177.243 176.300 -0.118 0.000 0.940 30 R CA 0.486 56.591 56.100 0.008 0.000 1.086 30 R CB 0.556 30.889 30.300 0.055 0.000 1.073 30 R HN 0.255 nan 8.270 nan 0.000 0.504 31 G N 0.577 109.343 108.800 -0.056 0.000 2.195 31 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.246 31 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.246 31 G C 0.097 174.951 174.900 -0.077 0.000 0.984 31 G CA -0.258 44.798 45.100 -0.074 0.000 0.633 31 G HN 0.379 nan 8.290 nan 0.000 0.525 32 H N 0.744 119.856 119.070 0.069 0.000 2.679 32 H HA 0.436 4.991 4.556 -0.001 0.000 0.369 32 H C 0.388 175.741 175.328 0.043 0.000 1.178 32 H CA 0.459 56.537 56.048 0.050 0.000 1.419 32 H CB 1.054 30.834 29.762 0.030 0.000 1.458 32 H HN 0.480 nan 8.280 nan 0.000 0.605 33 E N 2.198 122.512 120.200 0.190 0.000 2.055 33 E HA 0.239 4.588 4.350 -0.001 0.000 0.274 33 E C -0.861 175.799 176.600 0.099 0.000 0.949 33 E CA -0.739 55.754 56.400 0.154 0.000 0.775 33 E CB 0.121 29.938 29.700 0.195 0.000 1.097 33 E HN 0.261 nan 8.360 nan 0.000 0.404 34 I N 4.113 124.670 120.570 -0.021 0.000 2.396 34 I HA 0.150 4.319 4.170 -0.001 0.000 0.292 34 I C -0.085 175.859 176.117 -0.288 0.000 0.999 34 I CA -0.315 60.872 61.300 -0.188 0.000 1.310 34 I CB 1.123 38.921 38.000 -0.335 0.000 1.404 34 I HN 0.525 nan 8.210 nan 0.000 0.496 35 H N 6.703 125.623 119.070 -0.249 0.000 2.866 35 H HA 0.278 4.833 4.556 -0.001 0.000 0.287 35 H C -1.014 174.193 175.328 -0.201 0.000 1.106 35 H CA -0.526 55.471 56.048 -0.085 0.000 1.396 35 H CB 0.686 30.417 29.762 -0.051 0.000 1.469 35 H HN 0.295 nan 8.280 nan 0.000 0.500 36 F N 3.226 123.119 119.950 -0.094 0.000 2.506 36 F HA 0.145 4.671 4.527 -0.001 0.000 0.371 36 F C 0.934 176.778 175.800 0.072 0.000 1.078 36 F CA -0.015 57.919 58.000 -0.110 0.000 1.195 36 F CB 0.429 39.231 39.000 -0.330 0.000 1.099 36 F HN 0.363 nan 8.300 nan 0.000 0.548 37 I N 3.814 124.503 120.570 0.197 0.000 2.428 37 I HA 0.293 4.463 4.170 -0.001 0.000 0.279 37 I C -0.152 176.044 176.117 0.132 0.000 1.040 37 I CA -0.135 61.258 61.300 0.154 0.000 1.171 37 I CB 1.103 39.112 38.000 0.014 0.000 1.312 37 I HN 0.521 nan 8.210 nan 0.000 0.470 38 T N 2.963 117.636 114.554 0.199 0.000 3.159 38 T HA 0.222 4.571 4.350 -0.001 0.000 0.343 38 T C -0.609 174.225 174.700 0.224 0.000 1.364 38 T CA -0.640 61.572 62.100 0.188 0.000 1.102 38 T CB 1.283 70.239 68.868 0.146 0.000 1.263 38 T HN 0.425 nan 8.240 nan 0.000 0.477 39 S N 2.918 118.781 115.700 0.273 0.000 2.411 39 S HA 0.723 5.192 4.470 -0.001 0.000 0.304 39 S C 0.816 175.506 174.600 0.150 0.000 1.098 39 S CA 0.229 58.566 58.200 0.228 0.000 1.068 39 S CB 0.295 63.676 63.200 0.302 0.000 1.032 39 S HN 1.466 nan 8.310 nan 0.000 0.511 40 G N 1.878 110.740 108.800 0.103 0.000 2.512 40 G HA2 0.364 4.324 3.960 -0.001 0.000 0.181 40 G HA3 0.364 4.324 3.960 -0.001 0.000 0.181 40 G C -1.758 173.147 174.900 0.008 0.000 1.173 40 G CA -0.896 44.232 45.100 0.047 0.000 0.988 40 G HN 0.701 nan 8.290 nan 0.000 0.485 41 L N 2.072 123.278 121.223 -0.028 0.000 2.492 41 L HA 0.343 4.682 4.340 -0.001 0.000 0.259 41 L C -2.305 174.496 176.870 -0.115 0.000 1.229 41 L CA -1.072 53.714 54.840 -0.090 0.000 0.903 41 L CB 1.570 43.572 42.059 -0.095 0.000 1.114 41 L HN 0.307 nan 8.230 nan 0.000 0.494 48 V N 2.346 122.181 119.914 -0.132 0.000 2.612 48 V HA 0.545 4.665 4.120 -0.001 0.000 0.301 48 V C -2.033 173.974 176.094 -0.146 0.000 1.059 48 V CA -0.401 61.880 62.300 -0.031 0.000 0.886 48 V CB 1.218 33.022 31.823 -0.031 0.000 1.007 48 V HN 0.659 nan 8.190 nan 0.000 0.426 49 Y N 6.692 127.004 120.300 0.019 0.000 2.330 49 Y HA 0.513 5.062 4.550 -0.001 0.000 0.336 49 Y C -1.571 174.284 175.900 -0.076 0.000 1.036 49 Y CA -2.040 56.058 58.100 -0.004 0.000 1.125 49 Y CB 1.922 40.398 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 -0.101 0.000 1.153 50 P CA 1.115 64.189 63.100 -0.042 0.000 0.777 50 P CB 0.286 31.992 31.700 0.011 0.000 0.794 51 N N -0.559 118.136 118.700 -0.009 0.000 2.275 51 N HA 0.099 4.838 4.740 -0.001 0.000 0.236 51 N C -0.315 175.171 175.510 -0.040 0.000 1.154 51 N CA -0.061 53.016 53.050 0.045 0.000 0.866 51 N CB 0.117 38.676 38.487 0.120 0.000 1.093 51 N HN 0.153 nan 8.380 nan 0.000 0.515 52 I N 1.262 121.697 120.570 -0.225 0.000 2.439 52 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 52 I C -1.118 174.740 176.117 -0.432 0.000 1.023 52 I CA -0.818 60.346 61.300 -0.227 0.000 1.100 52 I CB 0.973 38.928 38.000 -0.074 0.000 1.238 52 I HN -0.122 nan 8.210 nan 0.000 0.445 53 Y N 5.203 125.282 120.300 -0.369 0.000 2.420 53 Y HA 0.541 5.090 4.550 -0.001 0.000 0.334 53 Y C -0.516 175.171 175.900 -0.355 0.000 1.094 53 Y CA -0.666 57.267 58.100 -0.278 0.000 1.126 53 Y CB 1.767 40.014 38.460 -0.355 0.000 1.217 53 Y HN 0.301 nan 8.280 nan 0.000 0.462 54 F N 2.360 122.319 119.950 0.016 0.000 2.427 54 F HA 0.377 4.903 4.527 -0.001 0.000 0.348 54 F C -0.076 175.678 175.800 -0.077 0.000 1.125 54 F CA -0.753 57.290 58.000 0.071 0.000 0.989 54 F CB 0.855 39.878 39.000 0.039 0.000 1.165 54 F HN 0.419 nan 8.300 nan 0.000 0.442 55 H N 2.764 122.007 119.070 0.287 0.000 2.457 55 H HA 0.306 4.861 4.556 -0.001 0.000 0.335 55 H C -0.623 174.822 175.328 0.195 0.000 1.115 55 H CA -0.594 55.582 56.048 0.212 0.000 1.219 55 H CB 2.390 32.248 29.762 0.160 0.000 1.471 55 H HN 0.571 nan 8.280 nan 0.000 0.491 56 E N 3.050 123.401 120.200 0.251 0.000 2.238 56 E HA 0.242 4.591 4.350 -0.001 0.000 0.267 56 E C -1.171 175.533 176.600 0.174 0.000 0.887 56 E CA -0.900 55.623 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 3.625 123.647 119.914 0.180 0.000 2.427 57 V HA 0.174 4.293 4.120 -0.001 0.000 0.268 57 V C 0.380 176.570 176.094 0.161 0.000 1.046 57 V CA -0.189 62.205 62.300 0.158 0.000 0.970 57 V CB 0.406 32.332 31.823 0.171 0.000 1.001 57 V HN 0.729 nan 8.190 nan 0.000 0.476 58 T N 3.097 117.725 114.554 0.123 0.000 2.795 58 T HA 0.762 5.111 4.350 -0.001 0.000 0.282 58 T C -0.384 174.382 174.700 0.111 0.000 0.980 58 T CA -0.658 61.509 62.100 0.112 0.000 1.012 58 T CB 1.551 70.473 68.868 0.091 0.000 0.936 58 T HN 0.330 nan 8.240 nan 0.000 0.457 59 V N 2.632 122.616 119.914 0.117 0.000 3.103 59 V HA 0.723 4.843 4.120 -0.001 0.000 0.318 59 V C -0.350 175.810 176.094 0.109 0.000 1.114 59 V CA -1.167 61.203 62.300 0.116 0.000 1.020 59 V CB 1.814 33.715 31.823 0.130 0.000 1.085 59 V HN 1.016 nan 8.190 nan 0.000 0.446 66 Q N 1.442 121.384 119.800 0.237 0.000 1.994 66 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 66 Q C -0.573 175.327 176.000 -0.166 0.000 0.976 66 Q CA 1.600 57.394 55.803 -0.017 0.000 0.828 66 Q CB 0.221 28.942 28.738 -0.028 0.000 0.894 66 Q HN 0.540 nan 8.270 nan 0.000 0.432 67 Y N -0.199 120.083 120.300 -0.031 0.000 2.477 67 Y HA 0.293 4.842 4.550 -0.001 0.000 0.347 67 Y C -2.027 173.758 175.900 -0.192 0.000 0.981 67 Y CA -3.046 55.012 58.100 -0.070 0.000 1.033 67 Y CB 1.461 39.888 38.460 -0.055 0.000 1.245 67 Y HN 0.033 nan 8.280 nan 0.000 0.455 68 P HA 0.126 nan 4.420 nan 0.000 0.265 68 P C -2.581 174.665 177.300 -0.089 0.000 1.222 68 P CA -1.143 61.926 63.100 -0.050 0.000 0.767 68 P CB 0.453 32.187 31.700 0.056 0.000 0.801 69 P HA -0.013 nan 4.420 nan 0.000 0.238 69 P C 0.676 177.971 177.300 -0.009 0.000 1.679 69 P CA -0.017 62.984 63.100 -0.164 0.000 1.080 69 P CB -0.764 30.770 31.700 -0.275 0.000 1.961 70 Y N 2.007 122.280 120.300 -0.045 0.000 2.181 70 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 70 Y C 1.578 177.496 175.900 0.030 0.000 1.146 70 Y CA 1.779 59.884 58.100 0.008 0.000 1.164 70 Y CB -0.275 38.199 38.460 0.024 0.000 0.982 70 Y HN 0.090 nan 8.280 nan 0.000 0.515 71 D N 0.449 120.802 120.400 -0.079 0.000 2.088 71 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 71 D C 2.188 178.391 176.300 -0.161 0.000 0.992 71 D CA 1.612 55.519 54.000 -0.156 0.000 0.831 71 D CB -0.639 40.158 40.800 -0.005 0.000 0.973 71 D HN 0.308 nan 8.370 nan 0.000 0.447 72 L N 1.238 122.413 121.223 -0.081 0.000 2.043 72 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 72 L C 2.525 179.354 176.870 -0.069 0.000 1.075 72 L CA 1.462 56.272 54.840 -0.050 0.000 0.752 72 L CB -1.222 40.827 42.059 -0.017 0.000 0.891 72 L HN -0.009 nan 8.230 nan 0.000 0.432 73 A N -0.998 121.769 122.820 -0.088 0.000 1.902 73 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 73 A C 2.274 179.786 177.584 -0.119 0.000 1.181 73 A CA 1.863 53.859 52.037 -0.068 0.000 0.623 73 A CB -0.825 18.159 19.000 -0.028 0.000 0.818 73 A HN 0.365 nan 8.150 nan 0.000 0.443 74 L N -0.361 120.702 121.223 -0.266 0.000 2.056 74 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 74 L C 2.620 179.408 176.870 -0.137 0.000 1.078 74 L CA 2.098 56.779 54.840 -0.264 0.000 0.749 74 L CB -0.814 40.940 42.059 -0.509 0.000 0.901 74 L HN 0.328 nan 8.230 nan 0.000 0.433 75 A N -1.409 121.344 122.820 -0.113 0.000 1.877 75 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 75 A C 2.527 180.077 177.584 -0.058 0.000 1.186 75 A CA 2.002 54.002 52.037 -0.062 0.000 0.620 75 A CB -1.254 17.724 19.000 -0.036 0.000 0.822 75 A HN 0.527 nan 8.150 nan 0.000 0.443 76 S N -0.700 114.970 115.700 -0.050 0.000 2.370 76 S HA -0.218 4.251 4.470 -0.001 0.000 0.226 76 S C 2.143 176.718 174.600 -0.041 0.000 1.033 76 S CA 2.160 60.338 58.200 -0.036 0.000 1.011 76 S CB -0.277 62.914 63.200 -0.016 0.000 0.852 76 S HN 0.512 nan 8.310 nan 0.000 0.457 77 K N 0.785 121.161 120.400 -0.041 0.000 2.097 77 K HA 0.130 4.450 4.320 -0.001 0.000 0.205 77 K C 2.105 178.660 176.600 -0.075 0.000 1.050 77 K CA 1.391 57.656 56.287 -0.036 0.000 0.938 77 K CB -0.384 32.113 32.500 -0.005 0.000 0.718 77 K HN 0.401 nan 8.250 nan 0.000 0.442 78 M N -0.330 119.221 119.600 -0.082 0.000 2.065 78 M HA -0.190 4.289 4.480 -0.001 0.000 0.259 78 M C 2.169 178.399 176.300 -0.117 0.000 1.069 78 M CA 1.990 57.227 55.300 -0.105 0.000 1.110 78 M CB -0.413 32.137 32.600 -0.084 0.000 1.328 78 M HN 0.284 nan 8.290 nan 0.000 0.405 79 A N -0.221 122.543 122.820 -0.094 0.000 1.892 79 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 79 A C 2.022 179.547 177.584 -0.098 0.000 1.188 79 A CA 2.146 54.127 52.037 -0.093 0.000 0.631 79 A CB -0.948 18.007 19.000 -0.074 0.000 0.822 79 A HN 0.603 nan 8.150 nan 0.000 0.447 80 E N -0.167 119.981 120.200 -0.086 0.000 2.031 80 E HA -0.147 4.202 4.350 -0.001 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 -0.174 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 1.622 121.427 119.914 -0.181 0.000 2.332 81 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 81 V C 2.552 178.466 176.094 -0.301 0.000 1.055 81 V CA 1.763 63.877 62.300 -0.310 0.000 1.038 81 V CB -1.000 30.518 31.823 -0.508 0.000 0.651 81 V HN 0.416 nan 8.190 nan 0.000 0.450 82 A N 0.986 123.664 122.820 -0.237 0.000 1.859 82 A HA -0.331 3.988 4.320 -0.001 0.000 0.217 82 A C 2.274 179.747 177.584 -0.186 0.000 1.198 82 A CA 2.385 54.294 52.037 -0.214 0.000 0.629 82 A CB -0.654 18.248 19.000 -0.164 0.000 0.830 82 A HN 0.754 nan 8.150 nan 0.000 0.446 83 Q N -1.369 118.345 119.800 -0.144 0.000 2.378 83 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 83 Q C 2.088 178.019 176.000 -0.114 0.000 0.954 83 Q CA 1.005 56.738 55.803 -0.116 0.000 0.901 83 Q CB -0.180 28.505 28.738 -0.089 0.000 0.981 83 Q HN 0.655 nan 8.270 nan 0.000 0.483 84 R N 0.580 121.002 120.500 -0.129 0.000 2.062 84 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 84 R C 1.415 177.631 176.300 -0.141 0.000 1.125 84 R CA 1.309 57.343 56.100 -0.111 0.000 0.966 84 R CB 0.307 30.550 30.300 -0.094 0.000 0.861 84 R HN 0.247 nan 8.270 nan 0.000 0.433 85 E N 0.368 120.434 120.200 -0.224 0.000 2.489 85 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 85 E C -0.196 176.261 176.600 -0.238 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 -0.587 0.000 0.916 85 E HN 0.265 nan 8.360 nan 0.000 0.500 86 N N 1.204 119.789 118.700 -0.192 0.000 2.708 86 N HA -0.179 4.561 4.740 -0.001 0.000 0.255 86 N C -0.570 174.842 175.510 -0.164 0.000 1.046 86 N CA 0.344 53.305 53.050 -0.148 0.000 0.715 86 N CB -1.219 37.206 38.487 -0.103 0.000 0.895 86 N HN 0.212 nan 8.380 nan 0.000 0.545 87 L N 0.266 121.364 121.223 -0.208 0.000 2.452 87 L HA 0.094 4.433 4.340 -0.001 0.000 0.267 87 L C 1.669 178.441 176.870 -0.164 0.000 1.188 87 L CA -0.177 54.537 54.840 -0.210 0.000 0.821 87 L CB 0.402 42.312 42.059 -0.249 0.000 1.102 87 L HN 0.135 nan 8.230 nan 0.000 0.470 88 D N 1.201 121.500 120.400 -0.169 0.000 2.414 88 D HA 0.199 4.838 4.640 -0.001 0.000 0.237 88 D C 0.221 176.409 176.300 -0.186 0.000 0.975 88 D CA 1.090 54.997 54.000 -0.154 0.000 0.917 88 D CB 0.581 41.290 40.800 -0.152 0.000 1.061 88 D HN 0.190 nan 8.370 nan 0.000 0.480 89 I N 0.630 121.042 120.570 -0.264 0.000 2.603 89 I HA 0.251 4.421 4.170 -0.001 0.000 0.300 89 I C -0.983 174.971 176.117 -0.272 0.000 1.017 89 I CA -0.809 60.307 61.300 -0.306 0.000 1.098 89 I CB 2.609 40.281 38.000 -0.547 0.000 1.279 89 I HN -0.202 nan 8.210 nan 0.000 0.437 90 L N 5.581 126.685 121.223 -0.199 0.000 2.377 90 L HA 0.408 4.747 4.340 -0.001 0.000 0.270 90 L C -1.032 175.804 176.870 -0.056 0.000 0.991 90 L CA -0.108 54.651 54.840 -0.135 0.000 0.851 90 L CB 0.545 42.541 42.059 -0.105 0.000 1.218 90 L HN 0.598 nan 8.230 nan 0.000 0.420 91 H N 4.075 123.040 119.070 -0.175 0.000 2.556 91 H HA 0.623 5.178 4.556 -0.001 0.000 0.310 91 H C -1.200 174.109 175.328 -0.031 0.000 1.057 91 H CA -0.732 55.253 56.048 -0.105 0.000 1.264 91 H CB 1.322 31.028 29.762 -0.094 0.000 1.404 91 H HN 0.460 nan 8.280 nan 0.000 0.462 92 V N 5.451 125.473 119.914 0.180 0.000 2.769 92 V HA 0.097 4.216 4.120 -0.001 0.000 0.312 92 V C 0.350 176.459 176.094 0.025 0.000 1.058 92 V CA -0.359 61.987 62.300 0.077 0.000 0.952 92 V CB 1.882 33.760 31.823 0.091 0.000 1.019 92 V HN 0.928 nan 8.190 nan 0.000 0.445 93 H N 1.912 120.999 119.070 0.028 0.000 2.788 93 H HA 0.175 4.730 4.556 -0.001 0.000 0.262 93 H C -0.448 175.090 175.328 0.350 0.000 0.968 93 H CA 0.278 56.425 56.048 0.165 0.000 1.218 93 H CB 1.259 31.062 29.762 0.068 0.000 1.443 93 H HN 0.574 nan 8.280 nan 0.000 0.478 94 Y N 0.368 120.917 120.300 0.415 0.000 2.596 94 Y HA 0.480 5.029 4.550 -0.001 0.000 0.326 94 Y C 1.143 177.140 175.900 0.162 0.000 1.167 94 Y CA -0.087 58.159 58.100 0.245 0.000 1.246 94 Y CB 1.207 39.761 38.460 0.157 0.000 1.347 94 Y HN -0.053 nan 8.280 nan 0.000 0.515 95 A N 1.608 124.349 122.820 -0.131 0.000 1.871 95 A HA 0.173 4.492 4.320 -0.001 0.000 0.211 95 A C 0.177 177.770 177.584 0.016 0.000 1.207 95 A CA 0.835 52.841 52.037 -0.051 0.000 0.620 95 A CB -0.292 18.622 19.000 -0.144 0.000 0.860 95 A HN 0.444 nan 8.150 nan 0.000 0.450 96 I N 0.099 120.695 120.570 0.042 0.000 2.385 96 I HA 0.278 4.448 4.170 -0.001 0.000 0.294 96 I C -1.955 174.174 176.117 0.020 0.000 0.988 96 I CA -2.161 59.177 61.300 0.062 0.000 1.265 96 I CB 0.979 39.034 38.000 0.091 0.000 1.388 96 I HN 0.053 nan 8.210 nan 0.000 0.480 97 P HA 0.011 nan 4.420 nan 0.000 0.234 97 P C 1.212 178.531 177.300 0.030 0.000 1.175 97 P CA 0.768 63.858 63.100 -0.016 0.000 0.801 97 P CB 0.082 31.810 31.700 0.047 0.000 0.891 98 H N 1.063 120.186 119.070 0.088 0.000 2.375 98 H HA -0.222 4.333 4.556 -0.001 0.000 0.289 98 H C 1.910 177.266 175.328 0.047 0.000 1.121 98 H CA 1.807 57.881 56.048 0.044 0.000 1.207 98 H CB -1.483 28.297 29.762 0.031 0.000 1.355 98 H HN 0.135 nan 8.280 nan 0.000 0.486 99 A N 0.647 123.568 122.820 0.169 0.000 1.858 99 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 99 A C 2.722 180.378 177.584 0.119 0.000 1.190 99 A CA 1.778 53.876 52.037 0.103 0.000 0.617 99 A CB -0.798 18.231 19.000 0.048 0.000 0.827 99 A HN 0.264 nan 8.150 nan 0.000 0.443 100 I N -0.453 120.195 120.570 0.130 0.000 2.315 100 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 100 I C 2.483 178.722 176.117 0.204 0.000 1.117 100 I CA 1.013 62.428 61.300 0.193 0.000 1.404 100 I CB -0.380 37.720 38.000 0.167 0.000 1.071 100 I HN 0.401 nan 8.210 nan 0.000 0.419 101 C N 0.247 119.628 119.300 0.135 0.000 2.429 101 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 101 C C 3.110 178.143 174.990 0.073 0.000 1.262 101 C CA 0.898 59.968 59.018 0.086 0.000 1.733 101 C CB -1.405 26.368 27.740 0.055 0.000 2.010 101 C HN 0.595 nan 8.230 nan 0.000 0.483 102 A N -0.914 121.958 122.820 0.087 0.000 1.969 102 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 102 A C 1.939 179.566 177.584 0.072 0.000 1.169 102 A CA 1.599 53.665 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 0.687 nan 8.150 nan 0.000 0.445 103 Y N 0.447 120.755 120.300 0.014 0.000 2.114 103 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 103 Y C 1.952 177.874 175.900 0.037 0.000 1.143 103 Y CA 1.783 59.897 58.100 0.023 0.000 1.135 103 Y CB -0.457 38.046 38.460 0.072 0.000 0.980 103 Y HN 0.204 nan 8.280 nan 0.000 0.499 104 L N -0.133 121.067 121.223 -0.039 0.000 2.013 104 L HA -0.308 4.031 4.340 -0.001 0.000 0.212 104 L C 2.802 179.579 176.870 -0.155 0.000 1.073 104 L CA 1.441 56.203 54.840 -0.130 0.000 0.753 104 L CB -1.111 40.954 42.059 0.011 0.000 0.890 104 L HN 0.420 nan 8.230 nan 0.000 0.432 105 A N -0.239 122.525 122.820 -0.094 0.000 1.892 105 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 105 A C 2.393 179.901 177.584 -0.126 0.000 1.188 105 A CA 2.229 54.209 52.037 -0.095 0.000 0.631 105 A CB -0.576 18.380 19.000 -0.075 0.000 0.822 105 A HN 0.336 nan 8.150 nan 0.000 0.447 106 K N -1.114 119.199 120.400 -0.147 0.000 2.009 106 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 106 K C 2.283 178.771 176.600 -0.186 0.000 1.049 106 K CA 1.695 57.891 56.287 -0.152 0.000 0.929 106 K CB -0.212 32.204 32.500 -0.140 0.000 0.714 106 K HN 0.450 nan 8.250 nan 0.000 0.440 107 Q N 0.087 119.707 119.800 -0.301 0.000 2.135 107 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 107 Q C 2.062 177.967 176.000 -0.158 0.000 0.981 107 Q CA 1.552 57.194 55.803 -0.267 0.000 0.856 107 Q CB -0.251 28.249 28.738 -0.397 0.000 0.902 107 Q HN 0.453 nan 8.270 nan 0.000 0.425 108 M N 0.180 119.694 119.600 -0.142 0.000 2.229 108 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 108 M C 1.677 177.928 176.300 -0.081 0.000 1.063 108 M CA 1.001 56.245 55.300 -0.094 0.000 1.114 108 M CB -0.064 32.488 32.600 -0.080 0.000 1.387 108 M HN 0.177 nan 8.290 nan 0.000 0.420 109 I N -3.131 117.385 120.570 -0.090 0.000 3.874 109 I HA 0.442 4.611 4.170 -0.001 0.000 0.331 109 I C 0.758 176.832 176.117 -0.071 0.000 1.489 109 I CA -0.056 61.198 61.300 -0.077 0.000 1.187 109 I CB -0.772 37.178 38.000 -0.084 0.000 1.150 109 I HN 0.372 nan 8.210 nan 0.000 0.412 110 G N 1.774 110.532 108.800 -0.070 0.000 2.179 110 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.257 110 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.257 110 G C 0.252 175.117 174.900 -0.059 0.000 1.010 110 G CA 0.485 45.550 45.100 -0.058 0.000 0.736 110 G HN 0.756 nan 8.290 nan 0.000 0.513 111 E N -2.297 117.858 120.200 -0.075 0.000 2.971 111 E HA -0.256 4.093 4.350 -0.001 0.000 0.278 111 E C 1.018 177.583 176.600 -0.058 0.000 1.009 111 E CA 0.973 57.333 56.400 -0.067 0.000 0.862 111 E CB -0.822 28.848 29.700 -0.049 0.000 1.436 111 E HN 0.792 nan 8.360 nan 0.000 0.434 112 R N 0.758 121.220 120.500 -0.063 0.000 4.263 112 R HA 0.310 4.649 4.340 -0.001 0.000 0.248 112 R C 0.190 176.447 176.300 -0.071 0.000 1.796 112 R CA 0.190 56.254 56.100 -0.060 0.000 1.518 112 R CB 0.195 30.460 30.300 -0.058 0.000 1.342 112 R HN 0.069 nan 8.270 nan 0.000 0.706 113 I N 0.436 120.962 120.570 -0.072 0.000 2.882 113 I HA 0.211 4.381 4.170 -0.001 0.000 0.298 113 I C -1.484 174.586 176.117 -0.077 0.000 1.462 113 I CA -0.828 60.421 61.300 -0.086 0.000 1.000 113 I CB 2.545 40.484 38.000 -0.101 0.000 1.340 113 I HN 0.021 nan 8.210 nan 0.000 0.462 114 K N 6.396 126.743 120.400 -0.089 0.000 2.235 114 K HA 0.582 4.902 4.320 -0.001 0.000 0.266 114 K C -0.750 175.799 176.600 -0.084 0.000 0.980 114 K CA -0.521 55.720 56.287 -0.077 0.000 0.849 114 K CB 1.724 34.179 32.500 -0.075 0.000 1.098 114 K HN 0.452 nan 8.250 nan 0.000 0.445 115 I N 2.702 123.237 120.570 -0.059 0.000 2.331 115 I HA 0.205 4.374 4.170 -0.001 0.000 0.292 115 I C -0.192 175.894 176.117 -0.052 0.000 0.998 115 I CA -0.983 60.288 61.300 -0.048 0.000 1.267 115 I CB 1.409 39.398 38.000 -0.018 0.000 1.386 115 I HN 0.018 nan 8.210 nan 0.000 0.476 116 V N 5.333 125.213 119.914 -0.058 0.000 2.378 116 V HA 0.344 4.463 4.120 -0.001 0.000 0.288 116 V C -0.030 176.063 176.094 -0.001 0.000 1.016 116 V CA -0.423 61.822 62.300 -0.092 0.000 0.840 116 V CB 1.680 33.352 31.823 -0.251 0.000 0.994 116 V HN 0.721 nan 8.190 nan 0.000 0.431 117 T N 3.369 117.918 114.554 -0.009 0.000 2.771 117 T HA 0.430 4.780 4.350 -0.001 0.000 0.281 117 T C 0.065 174.766 174.700 0.000 0.000 0.982 117 T CA -0.273 61.840 62.100 0.021 0.000 0.978 117 T CB 1.295 70.155 68.868 -0.014 0.000 0.930 117 T HN 0.622 nan 8.240 nan 0.000 0.447 118 T N 4.525 119.068 114.554 -0.019 0.000 2.771 118 T HA 0.533 4.882 4.350 -0.001 0.000 0.281 118 T C 0.200 174.858 174.700 -0.069 0.000 0.982 118 T CA -0.572 61.487 62.100 -0.067 0.000 0.978 118 T CB 0.434 69.209 68.868 -0.155 0.000 0.930 118 T HN 0.319 nan 8.240 nan 0.000 0.447 119 L N 3.469 124.600 121.223 -0.153 0.000 2.431 119 L HA 0.636 4.975 4.340 -0.001 0.000 0.260 119 L C 0.618 177.346 176.870 -0.236 0.000 1.098 119 L CA -0.925 53.830 54.840 -0.140 0.000 0.800 119 L CB 0.797 42.758 42.059 -0.162 0.000 1.210 119 L HN 0.622 nan 8.230 nan 0.000 0.465 120 H N -0.842 118.177 119.070 -0.086 0.000 3.110 120 H HA 0.139 4.694 4.556 -0.001 0.000 0.277 120 H C 0.571 175.908 175.328 0.014 0.000 1.571 120 H CA -0.026 56.033 56.048 0.018 0.000 1.206 120 H CB 1.174 31.034 29.762 0.163 0.000 1.852 120 H HN 0.634 nan 8.280 nan 0.000 0.629 121 G N -0.271 108.697 108.800 0.280 0.000 2.552 121 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 121 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 121 G C 1.329 176.310 174.900 0.134 0.000 1.240 121 G CA 2.203 47.411 45.100 0.180 0.000 0.796 121 G HN 0.601 nan 8.290 nan 0.000 0.568 122 T N 0.930 115.618 114.554 0.225 0.000 2.896 122 T HA -0.066 4.284 4.350 -0.001 0.000 0.263 122 T C 1.972 176.778 174.700 0.178 0.000 1.050 122 T CA 1.537 63.773 62.100 0.227 0.000 1.140 122 T CB -0.380 68.668 68.868 0.300 0.000 0.877 122 T HN 0.466 nan 8.240 nan 0.000 0.457 123 D N 1.646 122.042 120.400 -0.008 0.000 2.158 123 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 123 D C 1.702 177.910 176.300 -0.154 0.000 0.995 123 D CA 0.974 54.752 54.000 -0.370 0.000 0.846 123 D CB -0.429 39.591 40.800 -1.299 0.000 0.941 123 D HN 0.401 nan 8.370 nan 0.000 0.456 124 I N 0.167 120.669 120.570 -0.114 0.000 2.899 124 I HA -0.074 4.095 4.170 -0.001 0.000 0.257 124 I C 2.403 178.511 176.117 -0.014 0.000 1.115 124 I CA 0.739 61.999 61.300 -0.067 0.000 1.451 124 I CB -0.600 37.352 38.000 -0.081 0.000 1.251 124 I HN -0.085 nan 8.210 nan 0.000 0.456 125 T N 0.155 114.715 114.554 0.011 0.000 2.544 125 T HA -0.255 4.094 4.350 -0.001 0.000 0.264 125 T C 1.884 176.608 174.700 0.040 0.000 1.096 125 T CA 2.453 64.573 62.100 0.035 0.000 1.181 125 T CB -0.574 68.329 68.868 0.059 0.000 0.864 125 T HN 0.227 nan 8.240 nan 0.000 0.415 126 V N 0.184 120.133 119.914 0.058 0.000 2.575 126 V HA 0.177 4.296 4.120 -0.001 0.000 0.242 126 V C 2.235 178.360 176.094 0.052 0.000 1.045 126 V CA 0.848 63.182 62.300 0.057 0.000 1.065 126 V CB -0.431 31.434 31.823 0.071 0.000 0.717 126 V HN 0.477 nan 8.190 nan 0.000 0.467 127 L N 0.882 122.144 121.223 0.064 0.000 1.994 127 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 127 L C 2.714 179.601 176.870 0.028 0.000 1.071 127 L CA 1.896 56.769 54.840 0.055 0.000 0.745 127 L CB -1.290 40.814 42.059 0.075 0.000 0.892 127 L HN 0.489 nan 8.230 nan 0.000 0.431 128 G N -0.523 108.284 108.800 0.011 0.000 2.499 128 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.221 128 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.221 128 G C 1.781 176.686 174.900 0.009 0.000 1.109 128 G CA 1.168 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 0.018 115.728 115.700 0.016 0.000 2.387 129 S HA -0.082 4.388 4.470 -0.001 0.000 0.226 129 S C 1.044 175.655 174.600 0.018 0.000 1.026 129 S CA 0.782 58.993 58.200 0.018 0.000 0.972 129 S CB -0.168 63.045 63.200 0.023 0.000 0.814 129 S HN 0.237 nan 8.310 nan 0.000 0.477 130 D N 3.730 124.142 120.400 0.020 0.000 2.363 130 D HA 0.178 4.818 4.640 -0.001 0.000 0.263 130 D C -1.132 175.177 176.300 0.016 0.000 1.258 130 D CA -2.089 51.922 54.000 0.019 0.000 0.907 130 D CB 1.473 42.285 40.800 0.021 0.000 1.107 130 D HN 0.174 nan 8.370 nan 0.000 0.495 131 P HA -0.173 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 0.799 63.907 63.100 0.012 0.000 0.795 131 P CB 0.111 31.818 31.700 0.011 0.000 0.775 132 S N -1.028 114.679 115.700 0.012 0.000 2.555 132 S HA 0.012 4.482 4.470 -0.001 0.000 0.230 132 S C 1.509 176.116 174.600 0.011 0.000 0.978 132 S CA 0.418 58.625 58.200 0.011 0.000 0.934 132 S CB -0.928 62.280 63.200 0.013 0.000 0.766 132 S HN 0.165 nan 8.310 nan 0.000 0.533 133 L N -0.232 121.000 121.223 0.014 0.000 3.360 133 L HA 0.373 4.713 4.340 -0.001 0.000 0.303 133 L C 1.665 178.545 176.870 0.016 0.000 1.218 133 L CA -0.096 54.754 54.840 0.017 0.000 1.059 133 L CB -0.298 41.775 42.059 0.023 0.000 1.468 133 L HN 0.169 nan 8.230 nan 0.000 0.614 134 N N 2.172 120.879 118.700 0.013 0.000 2.006 134 N HA -0.221 4.518 4.740 -0.001 0.000 0.196 134 N C 1.767 177.287 175.510 0.016 0.000 1.057 134 N CA 2.393 55.449 53.050 0.011 0.000 0.853 134 N CB -0.002 38.491 38.487 0.010 0.000 1.051 134 N HN 0.411 nan 8.380 nan 0.000 0.423 135 N N 0.606 119.316 118.700 0.017 0.000 2.258 135 N HA -0.186 4.553 4.740 -0.001 0.000 0.187 135 N C 1.654 177.196 175.510 0.053 0.000 1.012 135 N CA 0.957 54.024 53.050 0.028 0.000 0.870 135 N CB -0.755 37.737 38.487 0.008 0.000 0.977 135 N HN 0.326 nan 8.380 nan 0.000 0.434 136 L N 0.736 121.983 121.223 0.039 0.000 2.072 136 L HA 0.164 4.504 4.340 -0.001 0.000 0.205 136 L C 2.308 179.225 176.870 0.079 0.000 1.079 136 L CA 1.038 55.914 54.840 0.061 0.000 0.752 136 L CB -0.530 41.550 42.059 0.035 0.000 0.906 136 L HN 0.119 nan 8.230 nan 0.000 0.436 137 I N -1.019 119.573 120.570 0.037 0.000 2.252 137 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 137 I C 2.684 178.797 176.117 -0.008 0.000 1.102 137 I CA 1.084 62.387 61.300 0.006 0.000 1.385 137 I CB -0.385 37.604 38.000 -0.018 0.000 1.064 137 I HN 0.288 nan 8.210 nan 0.000 0.414 138 R N 1.050 121.555 120.500 0.009 0.000 2.082 138 R HA -0.248 4.091 4.340 -0.001 0.000 0.234 138 R C 2.509 178.797 176.300 -0.019 0.000 1.136 138 R CA 2.049 58.145 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 0.863 120.756 119.950 -0.094 0.000 2.091 139 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 139 F C 2.057 177.754 175.800 -0.172 0.000 1.103 139 F CA 2.105 60.019 58.000 -0.143 0.000 1.228 139 F CB -0.683 38.221 39.000 -0.161 0.000 0.984 139 F HN 0.198 nan 8.300 nan 0.000 0.477 140 G N 0.510 109.232 108.800 -0.131 0.000 2.418 140 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 140 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 140 G C 1.742 176.521 174.900 -0.200 0.000 1.158 140 G CA 1.240 46.240 45.100 -0.167 0.000 0.771 140 G HN 0.480 nan 8.290 nan 0.000 0.545 141 I N 0.560 121.035 120.570 -0.159 0.000 2.163 141 I HA -0.134 4.035 4.170 -0.001 0.000 0.240 141 I C 2.780 178.790 176.117 -0.178 0.000 1.081 141 I CA 1.304 62.517 61.300 -0.145 0.000 1.353 141 I CB -0.318 37.605 38.000 -0.128 0.000 1.054 141 I HN 0.257 nan 8.210 nan 0.000 0.407 142 E N 0.349 120.420 120.200 -0.215 0.000 2.160 142 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 142 E C 2.017 178.451 176.600 -0.277 0.000 0.991 142 E CA 0.871 57.141 56.400 -0.216 0.000 0.810 142 E CB -0.090 29.487 29.700 -0.206 0.000 0.742 142 E HN 0.477 nan 8.360 nan 0.000 0.466 143 Q N 0.379 119.917 119.800 -0.437 0.000 2.389 143 Q HA 0.085 4.424 4.340 -0.001 0.000 0.204 143 Q C 0.657 176.557 176.000 -0.166 0.000 0.944 143 Q CA 0.291 55.854 55.803 -0.401 0.000 0.908 143 Q CB 0.335 28.615 28.738 -0.763 0.000 1.002 143 Q HN 0.062 nan 8.270 nan 0.000 0.493 144 S N 1.622 117.236 115.700 -0.143 0.000 2.585 144 S HA 0.060 4.529 4.470 -0.001 0.000 0.273 144 S C 0.734 175.295 174.600 -0.066 0.000 1.339 144 S CA -0.437 57.719 58.200 -0.073 0.000 1.028 144 S CB 0.863 64.021 63.200 -0.069 0.000 0.906 144 S HN 0.168 nan 8.310 nan 0.000 0.528 145 D N 0.293 120.664 120.400 -0.049 0.000 2.162 145 D HA 0.043 4.682 4.640 -0.001 0.000 0.203 145 D C 0.275 176.545 176.300 -0.050 0.000 0.967 145 D CA 1.117 55.090 54.000 -0.045 0.000 0.840 145 D CB 0.186 40.964 40.800 -0.038 0.000 0.972 145 D HN 0.224 nan 8.370 nan 0.000 0.482 146 V N 0.819 120.700 119.914 -0.056 0.000 2.841 146 V HA 0.414 4.533 4.120 -0.001 0.000 0.310 146 V C -0.276 175.776 176.094 -0.071 0.000 1.090 146 V CA -0.830 61.433 62.300 -0.062 0.000 0.930 146 V CB 3.012 34.798 31.823 -0.062 0.000 1.014 146 V HN -0.262 nan 8.190 nan 0.000 0.425 147 V N 2.581 122.449 119.914 -0.078 0.000 2.709 147 V HA 0.838 4.957 4.120 -0.001 0.000 0.308 147 V C -0.082 175.952 176.094 -0.099 0.000 1.062 147 V CA -0.278 61.972 62.300 -0.084 0.000 0.901 147 V CB 2.351 34.117 31.823 -0.095 0.000 1.003 147 V HN 1.099 nan 8.190 nan 0.000 0.425 148 T N 1.312 115.807 114.554 -0.099 0.000 2.883 148 T HA 0.952 5.301 4.350 -0.001 0.000 0.296 148 T C -0.577 174.019 174.700 -0.174 0.000 1.117 148 T CA -0.202 61.815 62.100 -0.139 0.000 1.006 148 T CB 2.285 71.086 68.868 -0.111 0.000 1.191 148 T HN 1.314 nan 8.240 nan 0.000 0.508 149 A N 0.746 123.418 122.820 -0.247 0.000 2.485 149 A HA 0.766 5.085 4.320 -0.001 0.000 0.292 149 A C 1.071 178.427 177.584 -0.381 0.000 1.147 149 A CA -0.274 51.590 52.037 -0.289 0.000 0.750 149 A CB 1.294 20.141 19.000 -0.255 0.000 1.331 149 A HN 1.697 nan 8.150 nan 0.000 0.419 150 V N -1.498 118.169 119.914 -0.412 0.000 3.406 150 V HA 0.359 4.478 4.120 -0.001 0.000 0.263 150 V C 0.582 176.302 176.094 -0.623 0.000 1.172 150 V CA 1.185 63.165 62.300 -0.532 0.000 1.140 150 V CB -1.111 30.398 31.823 -0.523 0.000 0.784 150 V HN 1.524 nan 8.190 nan 0.000 0.467 151 S N -2.144 113.297 115.700 -0.431 0.000 2.547 151 S HA 0.482 4.951 4.470 -0.001 0.000 0.270 151 S C 0.043 174.513 174.600 -0.217 0.000 1.150 151 S CA -0.298 57.749 58.200 -0.255 0.000 0.850 151 S CB 1.236 64.438 63.200 0.004 0.000 1.118 151 S HN 0.265 nan 8.310 nan 0.000 0.461 152 H N 1.124 120.174 119.070 -0.033 0.000 2.421 152 H HA 0.035 4.590 4.556 -0.001 0.000 0.298 152 H C 2.325 177.664 175.328 0.017 0.000 1.087 152 H CA 1.961 58.001 56.048 -0.013 0.000 1.330 152 H CB 0.012 29.794 29.762 0.034 0.000 1.388 152 H HN 0.602 nan 8.280 nan 0.000 0.526 153 S N -0.029 115.767 115.700 0.160 0.000 2.383 153 S HA -0.139 4.331 4.470 -0.001 0.000 0.229 153 S C 2.068 176.705 174.600 0.060 0.000 1.030 153 S CA 0.944 59.212 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 1.839 123.072 121.223 0.017 0.000 2.027 154 L HA 0.150 4.489 4.340 -0.001 0.000 0.206 154 L C 2.021 178.863 176.870 -0.045 0.000 1.074 154 L CA 1.660 56.483 54.840 -0.027 0.000 0.745 154 L CB -0.693 41.319 42.059 -0.078 0.000 0.898 154 L HN 0.393 nan 8.230 nan 0.000 0.433 155 I N -0.364 120.174 120.570 -0.053 0.000 2.530 155 I HA -0.290 3.880 4.170 -0.001 0.000 0.257 155 I C 2.090 178.247 176.117 0.067 0.000 1.179 155 I CA 0.917 62.197 61.300 -0.034 0.000 1.440 155 I CB -0.509 37.485 38.000 -0.010 0.000 1.087 155 I HN 0.444 nan 8.210 nan 0.000 0.440 156 N N 0.414 119.159 118.700 0.075 0.000 2.220 156 N HA -0.110 4.630 4.740 -0.001 0.000 0.182 156 N C 1.724 177.276 175.510 0.071 0.000 1.023 156 N CA 0.857 53.967 53.050 0.101 0.000 0.856 156 N CB 0.122 38.661 38.487 0.086 0.000 0.997 156 N HN 0.296 nan 8.380 nan 0.000 0.429 157 E N 0.401 120.623 120.200 0.036 0.000 2.110 157 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 157 E C 1.658 178.254 176.600 -0.008 0.000 0.988 157 E CA 1.002 57.414 56.400 0.020 0.000 0.804 157 E CB -0.239 29.469 29.700 0.014 0.000 0.745 157 E HN 0.348 nan 8.360 nan 0.000 0.458 158 T N 0.533 115.054 114.554 -0.055 0.000 2.674 158 T HA -0.124 4.225 4.350 -0.001 0.000 0.265 158 T C 1.621 176.239 174.700 -0.137 0.000 1.039 158 T CA 1.004 63.022 62.100 -0.137 0.000 1.150 158 T CB -0.251 68.464 68.868 -0.255 0.000 0.864 158 T HN 0.251 nan 8.240 nan 0.000 0.427 159 H N 0.548 119.608 119.070 -0.017 0.000 2.524 159 H HA 0.095 4.651 4.556 -0.001 0.000 0.282 159 H C 2.275 177.599 175.328 -0.006 0.000 1.016 159 H CA 0.874 56.914 56.048 -0.013 0.000 1.270 159 H CB 0.122 29.877 29.762 -0.012 0.000 1.394 159 H HN 0.544 nan 8.280 nan 0.000 0.568 160 E N 0.475 120.733 120.200 0.097 0.000 2.075 160 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 160 E C 1.919 178.541 176.600 0.037 0.000 0.969 160 E CA 0.174 56.611 56.400 0.061 0.000 0.815 160 E CB 0.332 30.061 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 0.000 4.339 4.340 -0.001 0.000 0.201 161 L C 2.411 179.282 176.870 0.003 0.000 1.075 161 L CA 0.341 55.187 54.840 0.010 0.000 0.773 161 L CB -0.141 41.920 42.059 0.004 0.000 0.936 161 L HN 0.025 nan 8.230 nan 0.000 0.451 162 V N -0.967 118.939 119.914 -0.015 0.000 2.535 162 V HA -0.062 4.057 4.120 -0.001 0.000 0.246 162 V C 0.805 176.896 176.094 -0.005 0.000 1.045 162 V CA 0.548 62.835 62.300 -0.022 0.000 1.058 162 V CB -0.497 31.292 31.823 -0.056 0.000 0.689 162 V HN 0.464 nan 8.190 nan 0.000 0.461 163 K N -0.215 120.192 120.400 0.011 0.000 3.244 163 K HA -0.141 4.178 4.320 -0.001 0.000 0.270 163 K C -2.369 174.264 176.600 0.055 0.000 1.016 163 K CA 0.322 56.648 56.287 0.065 0.000 0.754 163 K CB -1.482 31.049 32.500 0.052 0.000 1.326 163 K HN 0.470 nan 8.250 nan 0.000 0.465 164 P HA 0.043 nan 4.420 nan 0.000 0.277 164 P C -0.790 176.548 177.300 0.065 0.000 1.240 164 P CA -0.197 62.905 63.100 0.003 0.000 0.798 164 P CB 0.609 32.262 31.700 -0.077 0.000 0.979 165 N N 1.599 120.316 118.700 0.029 0.000 3.322 165 N HA 0.188 4.927 4.740 -0.001 0.000 0.290 165 N C -0.060 175.460 175.510 0.016 0.000 1.297 165 N CA -0.165 52.905 53.050 0.033 0.000 1.167 165 N CB 0.094 38.588 38.487 0.011 0.000 1.434 165 N HN 0.319 nan 8.380 nan 0.000 0.526 166 K N 0.434 120.861 120.400 0.045 0.000 2.556 166 K HA 0.283 4.602 4.320 -0.001 0.000 0.274 166 K C -2.017 174.617 176.600 0.057 0.000 0.966 166 K CA -0.692 55.601 56.287 0.010 0.000 0.865 166 K CB 1.478 33.952 32.500 -0.045 0.000 1.444 166 K HN -0.112 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 5.002 4.640 -0.001 0.000 0.249 167 D C -0.355 175.944 176.300 -0.002 0.000 1.078 167 D CA 0.039 54.058 54.000 0.033 0.000 0.875 167 D CB 0.898 41.698 40.800 -0.000 0.000 1.175 167 D HN 0.394 nan 8.370 nan 0.000 0.440 168 I N 2.079 122.658 120.570 0.015 0.000 2.406 168 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 168 I C 0.541 176.610 176.117 -0.080 0.000 0.999 168 I CA -0.735 60.529 61.300 -0.059 0.000 1.124 168 I CB 1.508 39.450 38.000 -0.098 0.000 1.289 168 I HN 0.026 nan 8.210 nan 0.000 0.441 169 Q N 3.305 123.030 119.800 -0.125 0.000 2.249 169 Q HA 0.478 4.817 4.340 -0.001 0.000 0.226 169 Q C -0.607 175.236 176.000 -0.262 0.000 0.983 169 Q CA -0.550 55.154 55.803 -0.166 0.000 0.930 169 Q CB 1.513 30.147 28.738 -0.173 0.000 1.193 169 Q HN 0.515 nan 8.270 nan 0.000 0.508 170 T N 0.764 115.109 114.554 -0.348 0.000 2.807 170 T HA 0.515 4.865 4.350 -0.001 0.000 0.279 170 T C -1.065 173.307 174.700 -0.547 0.000 0.993 170 T CA -0.543 61.225 62.100 -0.553 0.000 0.970 170 T CB 1.032 69.364 68.868 -0.894 0.000 0.950 170 T HN 0.261 nan 8.240 nan 0.000 0.441 171 V N 4.080 123.656 119.914 -0.562 0.000 2.532 171 V HA 0.338 4.457 4.120 -0.001 0.000 0.294 171 V C -1.002 174.880 176.094 -0.352 0.000 1.036 171 V CA -1.203 60.812 62.300 -0.474 0.000 0.876 171 V CB 0.722 32.159 31.823 -0.644 0.000 1.012 171 V HN 0.849 nan 8.190 nan 0.000 0.432 172 Y N 2.219 122.481 120.300 -0.062 0.000 2.330 172 Y HA 0.233 4.782 4.550 -0.001 0.000 0.341 172 Y C 1.174 177.178 175.900 0.173 0.000 1.278 172 Y CA 0.206 58.295 58.100 -0.019 0.000 1.453 172 Y CB 0.660 39.357 38.460 0.395 0.000 1.342 172 Y HN 0.607 nan 8.280 nan 0.000 0.590 173 N N 0.625 119.546 118.700 0.368 0.000 2.445 173 N HA 0.390 5.129 4.740 -0.001 0.000 0.264 173 N C -1.157 174.663 175.510 0.516 0.000 1.227 173 N CA -0.484 52.846 53.050 0.467 0.000 0.963 173 N CB 0.627 39.382 38.487 0.447 0.000 1.188 173 N HN 0.473 nan 8.380 nan 0.000 0.491 174 F N -1.458 118.643 119.950 0.252 0.000 2.691 174 F HA 0.774 5.300 4.527 -0.001 0.000 0.334 174 F C -1.149 174.695 175.800 0.073 0.000 1.107 174 F CA -1.161 56.944 58.000 0.174 0.000 0.991 174 F CB 1.006 40.125 39.000 0.198 0.000 1.400 174 F HN 0.062 nan 8.300 nan 0.000 0.503 175 I N 0.880 121.564 120.570 0.189 0.000 2.769 175 I HA 0.214 4.383 4.170 -0.001 0.000 0.298 175 I C -1.389 174.864 176.117 0.226 0.000 1.128 175 I CA -0.632 60.667 61.300 -0.002 0.000 1.031 175 I CB 1.763 39.634 38.000 -0.215 0.000 1.235 175 I HN 0.666 nan 8.210 nan 0.000 0.423 176 D N 4.213 124.755 120.400 0.237 0.000 2.374 176 D HA 0.147 4.786 4.640 -0.001 0.000 0.240 176 D C 1.131 177.658 176.300 0.379 0.000 1.229 176 D CA 0.158 54.355 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 2.310 122.711 120.200 0.334 0.000 2.267 177 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 177 E C 1.318 178.175 176.600 0.428 0.000 0.998 177 E CA 0.494 57.115 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 0.474 121.183 120.500 0.348 0.000 2.357 178 R HA -0.036 4.303 4.340 -0.001 0.000 0.202 178 R C 1.278 177.852 176.300 0.457 0.000 1.047 178 R CA 0.462 56.751 56.100 0.316 0.000 1.034 178 R CB 0.161 30.594 30.300 0.221 0.000 0.875 178 R HN 0.042 nan 8.270 nan 0.000 0.473 179 V N -1.844 118.332 119.914 0.436 0.000 3.431 179 V HA 0.203 4.323 4.120 -0.001 0.000 0.255 179 V C -0.658 175.238 176.094 -0.330 0.000 1.403 179 V CA -0.086 62.295 62.300 0.134 0.000 1.101 179 V CB 0.247 32.110 31.823 0.066 0.000 0.891 179 V HN -0.051 nan 8.190 nan 0.000 0.446 180 Y N 1.965 122.276 120.300 0.019 0.000 2.464 180 Y HA 0.701 5.250 4.550 -0.001 0.000 0.326 180 Y C -0.445 175.500 175.900 0.076 0.000 0.969 180 Y CA -1.675 56.352 58.100 -0.121 0.000 1.270 180 Y CB 0.818 39.269 38.460 -0.015 0.000 1.103 180 Y HN 0.178 nan 8.280 nan 0.000 0.491 181 F N -1.146 118.881 119.950 0.128 0.000 2.640 181 F HA 0.546 5.072 4.527 -0.001 0.000 0.324 181 F C 0.657 176.503 175.800 0.078 0.000 1.077 181 F CA -1.913 56.149 58.000 0.103 0.000 0.965 181 F CB 1.260 40.305 39.000 0.074 0.000 1.351 181 F HN 0.015 nan 8.300 nan 0.000 0.487 182 K N 1.515 122.079 120.400 0.274 0.000 2.668 182 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 182 K C 0.532 177.225 176.600 0.154 0.000 1.016 182 K CA -0.159 56.224 56.287 0.160 0.000 1.131 182 K CB -0.175 32.403 32.500 0.130 0.000 0.891 182 K HN 0.676 nan 8.250 nan 0.000 0.499 183 R N 1.876 122.508 120.500 0.219 0.000 2.817 183 R HA -0.067 4.272 4.340 -0.001 0.000 0.264 183 R C -0.624 175.725 176.300 0.082 0.000 1.009 183 R CA 0.550 56.764 56.100 0.190 0.000 1.133 183 R CB 0.088 30.537 30.300 0.248 0.000 1.013 183 R HN 0.030 nan 8.270 nan 0.000 0.453 184 D N 3.337 123.781 120.400 0.072 0.000 2.593 184 D HA 0.141 4.780 4.640 -0.001 0.000 0.251 184 D C 0.021 176.346 176.300 0.041 0.000 1.140 184 D CA -0.790 53.238 54.000 0.047 0.000 0.855 184 D CB 1.352 42.181 40.800 0.048 0.000 1.267 184 D HN 0.371 nan 8.370 nan 0.000 0.532 185 M N 2.526 122.143 119.600 0.030 0.000 3.690 185 M HA 0.095 4.574 4.480 -0.001 0.000 0.209 185 M C 1.409 177.735 176.300 0.045 0.000 1.403 185 M CA -0.238 55.084 55.300 0.036 0.000 1.621 185 M CB -0.698 31.922 32.600 0.034 0.000 1.056 185 M HN 0.487 nan 8.290 nan 0.000 0.593 186 T N 0.562 115.140 114.554 0.041 0.000 2.833 186 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 186 T C 1.591 176.317 174.700 0.043 0.000 1.054 186 T CA 1.802 63.926 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 -0.248 119.577 119.800 0.041 0.000 2.230 187 Q HA 0.045 4.385 4.340 -0.001 0.000 0.202 187 Q C 2.142 178.169 176.000 0.046 0.000 0.963 187 Q CA 0.868 56.693 55.803 0.036 0.000 0.866 187 Q CB -0.133 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 0.949 122.212 121.223 0.068 0.000 2.179 188 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 188 L C 1.588 178.572 176.870 0.189 0.000 1.096 188 L CA 1.644 56.553 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 -0.596 119.890 120.400 0.144 0.000 2.103 189 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 189 K C 2.137 178.817 176.600 0.133 0.000 1.048 189 K CA 1.165 57.538 56.287 0.143 0.000 0.930 189 K CB -0.223 32.323 32.500 0.077 0.000 0.716 189 K HN 0.116 nan 8.250 nan 0.000 0.444 190 K N 1.465 121.916 120.400 0.084 0.000 2.026 190 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 190 K C 1.994 178.616 176.600 0.035 0.000 1.048 190 K CA 1.450 57.769 56.287 0.052 0.000 0.929 190 K CB -0.039 32.480 32.500 0.032 0.000 0.713 190 K HN 0.177 nan 8.250 nan 0.000 0.439 191 E N -0.986 119.221 120.200 0.011 0.000 2.333 191 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 191 E C 0.943 177.438 176.600 -0.176 0.000 1.007 191 E CA 0.978 57.325 56.400 -0.087 0.000 0.845 191 E CB 0.068 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 -1.304 119.002 120.300 0.010 0.000 2.458 192 Y HA 0.258 4.808 4.550 -0.001 0.000 0.256 192 Y C 1.353 177.264 175.900 0.019 0.000 1.159 192 Y CA 0.493 58.601 58.100 0.014 0.000 1.261 192 Y CB 1.357 39.823 38.460 0.011 0.000 1.119 192 Y HN 0.116 nan 8.280 nan 0.000 0.524 193 G N 1.353 110.228 108.800 0.124 0.000 2.137 193 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.237 193 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.237 193 G C -0.015 174.938 174.900 0.088 0.000 1.002 193 G CA 0.319 45.472 45.100 0.089 0.000 0.702 193 G HN 0.373 nan 8.290 nan 0.000 0.515 194 I N 0.330 120.958 120.570 0.097 0.000 2.562 194 I HA 0.645 4.815 4.170 -0.001 0.000 0.301 194 I C 1.117 177.267 176.117 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 3.288 123.886 120.570 0.048 0.000 2.389 200 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 200 I C -0.794 175.348 176.117 0.042 0.000 0.999 200 I CA -1.121 60.201 61.300 0.036 0.000 1.129 200 I CB 1.240 39.239 38.000 -0.001 0.000 1.288 200 I HN 0.256 nan 8.210 nan 0.000 0.444 201 L N 7.610 128.849 121.223 0.027 0.000 2.298 201 L HA 0.482 4.822 4.340 -0.001 0.000 0.284 201 L C -0.373 176.448 176.870 -0.082 0.000 1.013 201 L CA -0.177 54.667 54.840 0.007 0.000 0.824 201 L CB 1.428 43.523 42.059 0.059 0.000 1.221 201 L HN 0.435 nan 8.230 nan 0.000 0.418 202 I N 3.356 123.899 120.570 -0.047 0.000 2.441 202 I HA 0.376 4.546 4.170 -0.001 0.000 0.295 202 I C -1.213 174.900 176.117 -0.006 0.000 0.994 202 I CA -0.497 60.767 61.300 -0.061 0.000 1.144 202 I CB 1.640 39.603 38.000 -0.062 0.000 1.314 202 I HN 0.740 nan 8.210 nan 0.000 0.445 203 H N 6.972 125.968 119.070 -0.123 0.000 2.782 203 H HA 0.605 5.160 4.556 -0.001 0.000 0.347 203 H C -1.690 173.596 175.328 -0.071 0.000 1.038 203 H CA -0.505 55.476 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 5.068 125.215 120.570 -0.706 0.000 2.436 204 I HA 0.508 4.677 4.170 -0.001 0.000 0.289 204 I C -0.429 175.342 176.117 -0.576 0.000 1.010 204 I CA -0.465 60.539 61.300 -0.493 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 3.116 118.622 115.700 -0.323 0.000 2.661 205 S HA 0.331 4.800 4.470 -0.001 0.000 0.268 205 S C -0.642 174.044 174.600 0.143 0.000 1.162 205 S CA -0.887 57.247 58.200 -0.111 0.000 0.817 205 S CB 1.395 64.535 63.200 -0.101 0.000 1.141 205 S HN 0.645 nan 8.310 nan 0.000 0.477 206 N N -0.252 118.540 118.700 0.153 0.000 2.320 206 N HA 0.262 5.002 4.740 -0.001 0.000 0.237 206 N C -0.411 175.313 175.510 0.358 0.000 1.129 206 N CA -0.595 52.586 53.050 0.219 0.000 0.854 206 N CB -0.975 37.576 38.487 0.106 0.000 1.083 206 N HN 0.557 nan 8.380 nan 0.000 0.504 207 F N 0.057 120.071 119.950 0.107 0.000 2.925 207 F HA -0.315 4.212 4.527 -0.001 0.000 0.239 207 F C 0.538 176.398 175.800 0.100 0.000 1.009 207 F CA 0.532 58.613 58.000 0.135 0.000 0.847 207 F CB -1.512 37.612 39.000 0.206 0.000 0.719 207 F HN 0.250 nan 8.300 nan 0.000 0.826 208 R N -0.055 120.540 120.500 0.157 0.000 2.674 208 R HA 0.361 4.700 4.340 -0.001 0.000 0.266 208 R C 1.448 177.785 176.300 0.061 0.000 1.016 208 R CA -0.958 55.206 56.100 0.106 0.000 1.062 208 R CB 0.945 31.293 30.300 0.080 0.000 1.142 208 R HN 0.161 nan 8.270 nan 0.000 0.517 209 K N 0.319 120.750 120.400 0.052 0.000 2.147 209 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 209 K C 1.728 178.339 176.600 0.017 0.000 1.049 209 K CA 1.132 57.438 56.287 0.031 0.000 0.936 209 K CB -0.044 32.476 32.500 0.032 0.000 0.722 209 K HN 0.270 nan 8.250 nan 0.000 0.446 210 V N 1.755 121.685 119.914 0.026 0.000 2.626 210 V HA -0.180 3.940 4.120 -0.001 0.000 0.252 210 V C 1.856 177.959 176.094 0.016 0.000 1.067 210 V CA 1.419 63.733 62.300 0.024 0.000 1.081 210 V CB -0.447 31.398 31.823 0.036 0.000 0.686 210 V HN 0.196 nan 8.190 nan 0.000 0.468 211 K N -0.126 120.281 120.400 0.011 0.000 2.365 211 K HA 0.032 4.352 4.320 -0.001 0.000 0.199 211 K C 0.654 177.224 176.600 -0.050 0.000 1.045 211 K CA 0.064 56.352 56.287 0.001 0.000 0.962 211 K CB -0.194 32.312 32.500 0.010 0.000 0.759 211 K HN 0.336 nan 8.250 nan 0.000 0.469 212 R N 0.214 120.680 120.500 -0.058 0.000 3.264 212 R HA -0.123 4.216 4.340 -0.001 0.000 0.251 212 R C 0.907 177.109 176.300 -0.164 0.000 0.971 212 R CA 0.413 56.464 56.100 -0.082 0.000 0.658 212 R CB -2.990 27.273 30.300 -0.061 0.000 1.095 212 R HN 0.037 nan 8.270 nan 0.000 0.443 213 V N 0.134 119.914 119.914 -0.223 0.000 2.720 213 V HA -0.324 3.796 4.120 -0.001 0.000 0.256 213 V C 2.309 178.243 176.094 -0.267 0.000 1.082 213 V CA 2.301 64.373 62.300 -0.379 0.000 1.101 213 V CB -0.226 31.268 31.823 -0.549 0.000 0.693 213 V HN 0.414 nan 8.190 nan 0.000 0.479 214 Q N 0.478 120.187 119.800 -0.151 0.000 2.096 214 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 214 Q C 1.895 177.839 176.000 -0.093 0.000 0.982 214 Q CA 1.962 57.711 55.803 -0.090 0.000 0.850 214 Q CB -0.542 28.168 28.738 -0.047 0.000 0.901 214 Q HN 0.563 nan 8.270 nan 0.000 0.422 215 D N -0.060 120.277 120.400 -0.104 0.000 2.178 215 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 215 D C 1.861 178.094 176.300 -0.112 0.000 0.980 215 D CA 0.891 54.838 54.000 -0.087 0.000 0.842 215 D CB -0.060 40.693 40.800 -0.077 0.000 0.948 215 D HN 0.110 nan 8.370 nan 0.000 0.472 216 V N 0.582 120.374 119.914 -0.203 0.000 2.515 216 V HA -0.165 3.954 4.120 -0.001 0.000 0.250 216 V C 2.559 178.573 176.094 -0.133 0.000 1.058 216 V CA 0.857 63.012 62.300 -0.242 0.000 1.064 216 V CB -0.270 31.235 31.823 -0.530 0.000 0.675 216 V HN 0.063 nan 8.190 nan 0.000 0.461 217 V N -0.707 119.138 119.914 -0.116 0.000 2.302 217 V HA -0.182 3.937 4.120 -0.001 0.000 0.243 217 V C 2.604 178.734 176.094 0.060 0.000 1.036 217 V CA 1.491 63.782 62.300 -0.015 0.000 1.020 217 V CB -0.593 31.213 31.823 -0.029 0.000 0.657 217 V HN 0.460 nan 8.190 nan 0.000 0.453 218 Q N 0.346 120.154 119.800 0.013 0.000 2.062 218 Q HA -0.254 4.085 4.340 -0.001 0.000 0.209 218 Q C 2.429 178.441 176.000 0.020 0.000 0.996 218 Q CA 2.297 58.109 55.803 0.015 0.000 0.859 218 Q CB -0.946 27.788 28.738 -0.006 0.000 0.920 218 Q HN 0.638 nan 8.270 nan 0.000 0.415 219 A N 0.073 122.903 122.820 0.017 0.000 1.940 219 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 219 A C 1.975 179.593 177.584 0.057 0.000 1.176 219 A CA 1.346 53.394 52.037 0.019 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 0.530 120.444 119.950 -0.060 0.000 2.206 220 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 220 F C 2.486 178.267 175.800 -0.032 0.000 1.090 220 F CA 0.985 58.955 58.000 -0.049 0.000 1.323 220 F CB -0.103 38.859 39.000 -0.064 0.000 1.028 220 F HN 0.263 nan 8.300 nan 0.000 0.492 221 A N 0.623 123.446 122.820 0.005 0.000 1.908 221 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 221 A C 2.169 179.673 177.584 -0.133 0.000 1.181 221 A CA 2.048 54.047 52.037 -0.063 0.000 0.627 221 A CB -0.549 18.461 19.000 0.017 0.000 0.818 221 A HN 0.477 nan 8.150 nan 0.000 0.445 222 K N -0.685 119.655 120.400 -0.100 0.000 2.005 222 K HA 0.105 4.425 4.320 -0.001 0.000 0.206 222 K C 1.888 178.403 176.600 -0.141 0.000 1.044 222 K CA 0.972 57.201 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 0.357 nan 8.250 nan 0.000 0.439 223 I N 1.955 122.436 120.570 -0.148 0.000 2.502 223 I HA -0.211 3.958 4.170 -0.001 0.000 0.258 223 I C 1.913 177.877 176.117 -0.255 0.000 1.172 223 I CA 1.255 62.461 61.300 -0.156 0.000 1.430 223 I CB -0.200 37.751 38.000 -0.081 0.000 1.086 223 I HN -0.015 nan 8.210 nan 0.000 0.440 224 V N 0.948 120.611 119.914 -0.418 0.000 2.649 224 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 224 V C 2.622 178.577 176.094 -0.232 0.000 1.054 224 V CA 1.995 64.025 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 -2.379 112.069 114.554 -0.176 0.000 2.833 225 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 225 T C 1.443 176.090 174.700 -0.088 0.000 1.054 225 T CA 1.868 63.903 62.100 -0.110 0.000 1.135 225 T CB -0.312 68.505 68.868 -0.085 0.000 0.869 225 T HN 0.646 nan 8.240 nan 0.000 0.466 226 E N -0.068 120.077 120.200 -0.092 0.000 2.498 226 E HA 0.345 4.694 4.350 -0.001 0.000 0.203 226 E C -0.538 176.024 176.600 -0.063 0.000 1.013 226 E CA -0.124 56.236 56.400 -0.067 0.000 0.927 226 E CB 1.189 30.854 29.700 -0.058 0.000 1.012 226 E HN 0.318 nan 8.360 nan 0.000 0.482 227 V N 2.379 122.244 119.914 -0.083 0.000 2.891 227 V HA 0.041 4.161 4.120 -0.001 0.000 0.304 227 V C -1.103 174.945 176.094 -0.076 0.000 1.171 227 V CA -1.179 61.082 62.300 -0.065 0.000 0.943 227 V CB 2.343 34.136 31.823 -0.051 0.000 1.037 227 V HN 0.137 nan 8.190 nan 0.000 0.427 228 D N 3.765 124.140 120.400 -0.042 0.000 2.339 228 D HA 0.644 5.284 4.640 -0.001 0.000 0.241 228 D C -0.337 175.968 176.300 0.008 0.000 1.183 228 D CA -0.009 53.975 54.000 -0.027 0.000 0.859 228 D CB 1.897 42.692 40.800 -0.009 0.000 1.067 228 D HN 0.826 nan 8.370 nan 0.000 0.484 229 A N 1.405 124.247 122.820 0.037 0.000 2.604 229 A HA 0.699 5.019 4.320 -0.001 0.000 0.295 229 A C -0.639 177.150 177.584 0.341 0.000 1.067 229 A CA -0.691 51.433 52.037 0.145 0.000 0.683 229 A CB 1.391 20.489 19.000 0.164 0.000 1.281 229 A HN 0.819 nan 8.150 nan 0.000 0.407 230 K N 0.134 120.708 120.400 0.290 0.000 2.156 230 K HA 0.829 5.148 4.320 -0.001 0.000 0.250 230 K C -0.993 175.578 176.600 -0.047 0.000 0.955 230 K CA -0.474 55.967 56.287 0.256 0.000 0.855 230 K CB 1.418 33.974 32.500 0.094 0.000 1.101 230 K HN 1.720 nan 8.250 nan 0.000 0.434 231 L N 1.863 122.757 121.223 -0.548 0.000 2.287 231 L HA 0.520 4.860 4.340 -0.001 0.000 0.287 231 L C -0.833 175.765 176.870 -0.453 0.000 1.022 231 L CA -0.844 53.495 54.840 -0.837 0.000 0.814 231 L CB 0.998 42.060 42.059 -1.661 0.000 1.217 231 L HN 0.661 nan 8.230 nan 0.000 0.420 232 L N 6.632 127.672 121.223 -0.305 0.000 2.261 232 L HA 0.340 4.680 4.340 -0.001 0.000 0.289 232 L C -0.473 176.287 176.870 -0.184 0.000 1.059 232 L CA -0.169 54.535 54.840 -0.227 0.000 0.816 232 L CB 0.666 42.608 42.059 -0.195 0.000 1.191 232 L HN 0.530 nan 8.230 nan 0.000 0.431 233 L N 5.397 126.503 121.223 -0.194 0.000 2.314 233 L HA 0.330 4.670 4.340 -0.001 0.000 0.275 233 L C -0.241 176.697 176.870 0.113 0.000 1.068 233 L CA -0.521 54.294 54.840 -0.041 0.000 0.894 233 L CB 1.164 43.112 42.059 -0.185 0.000 1.275 233 L HN 0.307 nan 8.230 nan 0.000 0.432 234 V N 2.665 122.631 119.914 0.086 0.000 2.583 234 V HA 0.792 4.911 4.120 -0.001 0.000 0.287 234 V C 0.758 176.971 176.094 0.198 0.000 1.051 234 V CA 0.091 62.438 62.300 0.080 0.000 1.010 234 V CB 1.030 32.846 31.823 -0.012 0.000 0.988 234 V HN 0.968 nan 8.190 nan 0.000 0.478 235 G N 3.788 112.670 108.800 0.137 0.000 2.497 235 G HA2 0.242 4.201 3.960 -0.001 0.000 0.686 235 G HA3 0.242 4.201 3.960 -0.001 0.000 0.686 235 G C -1.498 173.339 174.900 -0.104 0.000 1.288 235 G CA -0.231 44.956 45.100 0.146 0.000 0.899 235 G HN 0.959 nan 8.290 nan 0.000 0.608 236 D N -0.945 119.389 120.400 -0.110 0.000 2.837 236 D HA 0.797 5.436 4.640 -0.001 0.000 0.220 236 D C 0.293 176.561 176.300 -0.053 0.000 1.236 236 D CA 1.242 55.063 54.000 -0.299 0.000 0.838 236 D CB 1.506 42.101 40.800 -0.343 0.000 1.647 236 D HN 1.592 nan 8.370 nan 0.000 0.486 237 G N 1.711 110.527 108.800 0.025 0.000 2.489 237 G HA2 0.378 4.337 3.960 -0.001 0.000 0.305 237 G HA3 0.378 4.337 3.960 -0.001 0.000 0.305 237 G C -2.262 172.744 174.900 0.176 0.000 1.311 237 G CA -0.723 44.464 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 1.173 178.589 177.300 0.192 0.000 1.163 238 P CA 1.091 64.272 63.100 0.134 0.000 0.889 238 P CB 0.267 32.025 31.700 0.097 0.000 0.790 239 E N -1.744 118.600 120.200 0.240 0.000 2.461 239 E HA -0.071 4.278 4.350 -0.001 0.000 0.196 239 E C 1.358 178.172 176.600 0.356 0.000 1.129 239 E CA 0.087 56.633 56.400 0.243 0.000 0.902 239 E CB -0.868 28.947 29.700 0.192 0.000 0.963 239 E HN 0.339 nan 8.360 nan 0.000 0.503 240 F N 0.565 120.650 119.950 0.225 0.000 2.075 240 F HA -0.277 4.250 4.527 -0.001 0.000 0.297 240 F C 2.203 178.074 175.800 0.118 0.000 1.113 240 F CA 1.449 59.553 58.000 0.173 0.000 1.218 240 F CB -0.228 38.726 39.000 -0.075 0.000 0.984 240 F HN 0.073 nan 8.300 nan 0.000 0.472 241 C N -0.003 119.441 119.300 0.240 0.000 2.413 241 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 241 C C 2.680 177.677 174.990 0.012 0.000 1.248 241 C CA 1.699 60.775 59.018 0.097 0.000 1.742 241 C CB -1.577 26.230 27.740 0.111 0.000 2.017 241 C HN 0.572 nan 8.230 nan 0.000 0.481 242 T N 1.629 116.217 114.554 0.055 0.000 2.684 242 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 242 T C 1.678 176.395 174.700 0.029 0.000 1.036 242 T CA 1.309 63.434 62.100 0.040 0.000 1.148 242 T CB -0.225 68.677 68.868 0.058 0.000 0.863 242 T HN 0.308 nan 8.240 nan 0.000 0.436 243 I N 0.853 121.454 120.570 0.052 0.000 2.315 243 I HA -0.031 4.138 4.170 -0.001 0.000 0.248 243 I C 2.277 178.444 176.117 0.084 0.000 1.117 243 I CA 0.823 62.176 61.300 0.088 0.000 1.404 243 I CB -1.275 36.852 38.000 0.212 0.000 1.071 243 I HN 0.210 nan 8.210 nan 0.000 0.419 244 L N 0.814 121.962 121.223 -0.125 0.000 2.056 244 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 244 L C 2.495 179.294 176.870 -0.120 0.000 1.078 244 L CA 1.778 56.434 54.840 -0.308 0.000 0.749 244 L CB -0.828 40.893 42.059 -0.564 0.000 0.901 244 L HN 0.168 nan 8.230 nan 0.000 0.433 245 Q N -0.851 118.908 119.800 -0.069 0.000 2.119 245 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 245 Q C 2.058 178.051 176.000 -0.012 0.000 0.972 245 Q CA 1.858 57.639 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 -0.370 120.861 121.223 0.014 0.000 1.988 246 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 246 L C 2.280 179.178 176.870 0.047 0.000 1.071 246 L CA 1.953 56.811 54.840 0.030 0.000 0.744 246 L CB -0.894 41.187 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 3.823 4.120 -0.001 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 -1.160 30.817 31.823 0.256 0.000 0.686 247 V HN 0.522 nan 8.190 nan 0.000 0.481 248 K N 2.299 122.701 120.400 0.003 0.000 1.984 248 K HA -0.124 4.195 4.320 -0.001 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 0.311 118.945 118.700 -0.110 0.000 2.346 249 N HA 0.013 4.753 4.740 -0.001 0.000 0.225 249 N C 0.254 175.754 175.510 -0.017 0.000 1.144 249 N CA 0.167 53.141 53.050 -0.126 0.000 0.837 249 N CB 0.663 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 -1.042 120.173 121.223 -0.014 0.000 2.966 250 L HA 0.282 4.621 4.340 -0.001 0.000 0.262 250 L C -0.353 176.651 176.870 0.225 0.000 1.165 250 L CA -0.209 54.715 54.840 0.141 0.000 0.978 250 L CB -0.556 41.559 42.059 0.095 0.000 1.337 250 L HN 0.230 nan 8.230 nan 0.000 0.563 251 H N -1.521 117.573 119.070 0.040 0.000 2.776 251 H HA -0.196 4.359 4.556 -0.001 0.000 0.300 251 H C 0.885 176.245 175.328 0.053 0.000 1.161 251 H CA 1.292 57.363 56.048 0.039 0.000 1.147 251 H CB -1.969 27.807 29.762 0.023 0.000 1.366 251 H HN 0.358 nan 8.280 nan 0.000 0.397 252 I N -1.466 119.183 120.570 0.131 0.000 4.154 252 I HA 0.033 4.202 4.170 -0.001 0.000 0.334 252 I C 2.167 178.378 176.117 0.157 0.000 1.371 252 I CA -0.136 61.258 61.300 0.157 0.000 1.110 252 I CB 0.196 38.317 38.000 0.202 0.000 1.085 252 I HN 0.163 nan 8.210 nan 0.000 0.398 253 E N 2.766 123.032 120.200 0.110 0.000 2.136 253 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 253 E C 0.722 177.399 176.600 0.127 0.000 1.019 253 E CA 2.221 58.685 56.400 0.107 0.000 0.819 253 E CB -0.012 29.709 29.700 0.035 0.000 0.739 253 E HN 0.682 nan 8.360 nan 0.000 0.458 254 D N -1.362 119.105 120.400 0.112 0.000 2.370 254 D HA 0.017 4.656 4.640 -0.001 0.000 0.230 254 D C 0.894 177.269 176.300 0.125 0.000 1.143 254 D CA 0.025 54.090 54.000 0.107 0.000 0.834 254 D CB -0.146 40.706 40.800 0.087 0.000 0.944 254 D HN 0.016 nan 8.370 nan 0.000 0.504 255 R N -0.392 120.202 120.500 0.156 0.000 2.566 255 R HA 0.300 4.639 4.340 -0.001 0.000 0.388 255 R C -0.921 175.460 176.300 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 1.638 121.595 119.914 0.073 0.000 2.638 256 V HA 0.314 4.433 4.120 -0.001 0.000 0.306 256 V C -1.013 175.078 176.094 -0.005 0.000 1.052 256 V CA -0.720 61.523 62.300 -0.096 0.000 0.885 256 V CB 2.446 34.216 31.823 -0.089 0.000 0.999 256 V HN 0.041 nan 8.190 nan 0.000 0.424 257 L N 5.704 126.867 121.223 -0.099 0.000 2.603 257 L HA 0.488 4.827 4.340 -0.001 0.000 0.242 257 L C -0.194 176.725 176.870 0.083 0.000 1.169 257 L CA 0.045 54.915 54.840 0.049 0.000 1.029 257 L CB -0.182 41.883 42.059 0.011 0.000 1.361 257 L HN 0.425 nan 8.230 nan 0.000 0.439 258 F N 1.762 121.746 119.950 0.057 0.000 2.593 258 F HA -0.100 4.426 4.527 -0.001 0.000 0.393 258 F C 1.202 177.063 175.800 0.101 0.000 1.037 258 F CA 0.141 58.204 58.000 0.105 0.000 1.195 258 F CB 0.359 39.452 39.000 0.154 0.000 1.034 258 F HN 0.239 nan 8.300 nan 0.000 0.552 259 L N 3.320 124.662 121.223 0.198 0.000 2.693 259 L HA 0.338 4.677 4.340 -0.001 0.000 0.235 259 L C 1.119 178.055 176.870 0.110 0.000 1.127 259 L CA 0.519 55.444 54.840 0.142 0.000 0.914 259 L CB -0.571 41.529 42.059 0.069 0.000 1.193 259 L HN 0.894 nan 8.230 nan 0.000 0.502 260 G N 0.922 109.798 108.800 0.127 0.000 2.804 260 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.230 260 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.230 260 G C -0.067 174.825 174.900 -0.014 0.000 1.386 260 G CA -0.058 45.045 45.100 0.004 0.000 0.875 260 G HN 0.483 nan 8.290 nan 0.000 0.557 261 K N 0.332 120.695 120.400 -0.061 0.000 2.349 261 K HA 0.547 4.867 4.320 -0.001 0.000 0.289 261 K C 0.195 176.783 176.600 -0.020 0.000 1.064 261 K CA -0.354 55.914 56.287 -0.031 0.000 0.947 261 K CB 1.093 33.565 32.500 -0.047 0.000 1.007 261 K HN 0.496 nan 8.250 nan 0.000 0.478 262 Q N 2.591 122.388 119.800 -0.006 0.000 2.195 262 Q HA 0.149 4.488 4.340 -0.001 0.000 0.250 262 Q C -0.423 175.569 176.000 -0.013 0.000 0.988 262 Q CA -0.472 55.327 55.803 -0.006 0.000 0.911 262 Q CB 1.814 30.553 28.738 0.002 0.000 1.258 262 Q HN 0.830 nan 8.270 nan 0.000 0.475 263 D N -0.540 119.850 120.400 -0.016 0.000 2.766 263 D HA 0.030 4.669 4.640 -0.001 0.000 0.284 263 D C -0.429 175.859 176.300 -0.020 0.000 1.050 263 D CA 0.231 54.220 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 0.348 nan 8.370 nan 0.000 0.482 264 N N 0.573 119.254 118.700 -0.031 0.000 3.245 264 N HA 0.059 4.798 4.740 -0.001 0.000 0.296 264 N C 0.465 175.932 175.510 -0.071 0.000 1.254 264 N CA 0.008 53.023 53.050 -0.059 0.000 1.190 264 N CB 1.209 39.661 38.487 -0.058 0.000 1.460 264 N HN -0.048 nan 8.380 nan 0.000 0.538 265 V N 0.526 120.406 119.914 -0.056 0.000 3.510 265 V HA -0.002 4.118 4.120 -0.001 0.000 0.270 265 V C 1.855 177.889 176.094 -0.099 0.000 1.201 265 V CA 0.996 63.265 62.300 -0.051 0.000 1.166 265 V CB -0.655 31.161 31.823 -0.011 0.000 0.825 265 V HN 0.582 nan 8.190 nan 0.000 0.484 266 A N 0.164 122.844 122.820 -0.234 0.000 1.908 266 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 266 A C 2.063 179.473 177.584 -0.290 0.000 1.181 266 A CA 2.064 53.835 52.037 -0.443 0.000 0.627 266 A CB -0.369 18.152 19.000 -0.799 0.000 0.818 266 A HN 0.691 nan 8.150 nan 0.000 0.445 267 E N -0.143 119.933 120.200 -0.208 0.000 2.107 267 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 267 E C 2.008 178.554 176.600 -0.091 0.000 0.982 267 E CA 0.988 57.307 56.400 -0.136 0.000 0.809 267 E CB -0.327 29.328 29.700 -0.075 0.000 0.756 267 E HN 0.662 nan 8.360 nan 0.000 0.459 268 L N 0.768 121.938 121.223 -0.088 0.000 2.027 268 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 268 L C 2.599 179.419 176.870 -0.083 0.000 1.074 268 L CA 0.905 55.684 54.840 -0.102 0.000 0.745 268 L CB -0.457 41.533 42.059 -0.115 0.000 0.898 268 L HN 0.116 nan 8.230 nan 0.000 0.433 269 L N -0.276 120.910 121.223 -0.062 0.000 2.046 269 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 269 L C 2.935 179.791 176.870 -0.025 0.000 1.077 269 L CA 1.091 55.914 54.840 -0.028 0.000 0.747 269 L CB -0.791 41.279 42.059 0.018 0.000 0.896 269 L HN 0.256 nan 8.230 nan 0.000 0.432 270 A N 1.118 123.906 122.820 -0.053 0.000 1.892 270 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 270 A C 2.063 179.641 177.584 -0.011 0.000 1.188 270 A CA 2.277 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 -1.225 118.363 119.600 -0.021 0.000 2.652 271 M HA 0.367 4.846 4.480 -0.001 0.000 0.226 271 M C -0.191 176.102 176.300 -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 0.084 115.784 115.700 0.001 0.000 2.704 272 S HA 0.439 4.908 4.470 -0.001 0.000 0.305 272 S C 0.083 174.721 174.600 0.062 0.000 1.107 272 S CA -0.835 57.372 58.200 0.012 0.000 0.993 272 S CB 1.817 65.015 63.200 -0.004 0.000 1.110 272 S HN 0.418 nan 8.310 nan 0.000 0.534 273 D N -0.309 120.145 120.400 0.090 0.000 2.531 273 D HA 0.232 4.872 4.640 -0.001 0.000 0.263 273 D C -0.518 175.922 176.300 0.235 0.000 1.057 273 D CA 0.289 54.408 54.000 0.199 0.000 0.909 273 D CB 0.563 41.450 40.800 0.145 0.000 1.236 273 D HN 0.175 nan 8.370 nan 0.000 0.494 274 L N 0.988 122.291 121.223 0.134 0.000 2.455 274 L HA 0.434 4.773 4.340 -0.001 0.000 0.264 274 L C -1.525 175.376 176.870 0.052 0.000 0.968 274 L CA -0.348 54.552 54.840 0.100 0.000 0.827 274 L CB 2.535 44.670 42.059 0.127 0.000 1.317 274 L HN -0.232 nan 8.230 nan 0.000 0.407 275 M N 5.140 124.758 119.600 0.030 0.000 2.336 275 M HA 0.519 4.998 4.480 -0.001 0.000 0.342 275 M C -1.562 174.755 176.300 0.027 0.000 1.128 275 M CA -0.603 54.707 55.300 0.017 0.000 1.016 275 M CB 1.523 34.118 32.600 -0.008 0.000 1.665 275 M HN 0.560 nan 8.290 nan 0.000 0.445 276 L N 4.693 125.945 121.223 0.047 0.000 2.346 276 L HA 0.619 4.958 4.340 -0.001 0.000 0.276 276 L C -1.262 175.671 176.870 0.106 0.000 1.006 276 L CA -0.931 53.934 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 5.168 126.419 121.223 0.048 0.000 2.617 277 L HA 0.386 4.726 4.340 -0.001 0.000 0.259 277 L C -0.946 175.929 176.870 0.008 0.000 0.995 277 L CA 0.171 55.048 54.840 0.061 0.000 0.899 277 L CB 1.261 43.338 42.059 0.029 0.000 1.181 277 L HN 0.471 nan 8.230 nan 0.000 0.437 278 L N 3.139 124.347 121.223 -0.025 0.000 3.096 278 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 278 L C 0.454 177.308 176.870 -0.027 0.000 1.311 278 L CA -0.352 54.467 54.840 -0.034 0.000 0.943 278 L CB 0.370 42.390 42.059 -0.064 0.000 1.348 278 L HN 0.536 nan 8.230 nan 0.000 0.562 279 S N -1.725 113.975 115.700 -0.001 0.000 2.617 279 S HA 0.254 4.723 4.470 -0.001 0.000 0.269 279 S C 0.898 175.506 174.600 0.014 0.000 1.292 279 S CA -0.756 57.448 58.200 0.007 0.000 1.010 279 S CB 1.596 64.812 63.200 0.026 0.000 0.944 279 S HN 0.366 nan 8.310 nan 0.000 0.536 280 E N 0.842 121.052 120.200 0.016 0.000 2.268 280 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 280 E C -0.029 176.591 176.600 0.033 0.000 0.995 280 E CA 0.767 57.180 56.400 0.022 0.000 0.836 280 E CB 0.005 29.718 29.700 0.021 0.000 0.763 280 E HN 0.509 nan 8.360 nan 0.000 0.491 281 K N 0.224 120.648 120.400 0.040 0.000 2.568 281 K HA 0.450 4.769 4.320 -0.001 0.000 0.273 281 K C -1.162 175.476 176.600 0.064 0.000 0.951 281 K CA -0.669 55.649 56.287 0.052 0.000 0.854 281 K CB 2.566 35.097 32.500 0.053 0.000 1.424 281 K HN -0.120 nan 8.250 nan 0.000 0.427 282 E N -0.333 119.915 120.200 0.079 0.000 2.401 282 E HA 0.217 4.566 4.350 -0.001 0.000 0.283 282 E C -1.125 175.552 176.600 0.129 0.000 1.053 282 E CA -0.270 56.189 56.400 0.098 0.000 0.842 282 E CB 1.326 31.075 29.700 0.080 0.000 1.222 282 E HN 0.408 nan 8.360 nan 0.000 0.429 283 S N 2.842 118.641 115.700 0.165 0.000 2.502 283 S HA 0.306 4.776 4.470 -0.001 0.000 0.215 283 S C 0.694 175.491 174.600 0.328 0.000 1.009 283 S CA 0.016 58.326 58.200 0.183 0.000 0.908 283 S CB 0.182 63.464 63.200 0.136 0.000 0.801 283 S HN 0.506 nan 8.310 nan 0.000 0.505 284 F N 0.698 120.685 119.950 0.062 0.000 2.083 284 F HA 0.448 4.974 4.527 -0.001 0.000 0.259 284 F C 0.741 176.532 175.800 -0.014 0.000 0.953 284 F CA -0.206 57.820 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 0.254 nan 8.300 nan 0.000 0.733 285 G N 0.213 108.838 108.800 -0.291 0.000 2.533 285 G HA2 0.449 4.408 3.960 -0.001 0.000 0.304 285 G HA3 0.449 4.408 3.960 -0.001 0.000 0.304 285 G C -0.322 174.350 174.900 -0.380 0.000 1.263 285 G CA -0.563 44.491 45.100 -0.077 0.000 0.964 285 G HN 0.109 nan 8.290 nan 0.000 0.479 286 L N 1.596 122.666 121.223 -0.255 0.000 2.131 286 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 286 L C 3.085 179.776 176.870 -0.299 0.000 1.092 286 L CA 1.449 56.081 54.840 -0.347 0.000 0.759 286 L CB -1.052 40.872 42.059 -0.225 0.000 0.903 286 L HN 0.532 nan 8.230 nan 0.000 0.435 287 V N -1.291 118.503 119.914 -0.200 0.000 2.660 287 V HA -0.273 3.847 4.120 -0.001 0.000 0.257 287 V C 2.224 178.197 176.094 -0.201 0.000 1.088 287 V CA 1.642 63.839 62.300 -0.171 0.000 1.106 287 V CB -0.502 31.244 31.823 -0.128 0.000 0.686 287 V HN 0.474 nan 8.190 nan 0.000 0.481 288 L N -1.169 119.902 121.223 -0.254 0.000 2.046 288 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 288 L C 2.607 179.319 176.870 -0.264 0.000 1.077 288 L CA 1.704 56.400 54.840 -0.240 0.000 0.747 288 L CB -0.521 41.367 42.059 -0.286 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 -0.378 0.000 1.994 289 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 289 L C 2.510 179.209 176.870 -0.286 0.000 1.071 289 L CA 1.731 56.363 54.840 -0.347 0.000 0.745 289 L CB -0.669 41.136 42.059 -0.424 0.000 0.892 289 L HN 0.217 nan 8.230 nan 0.000 0.431 290 E N -0.591 119.389 120.200 -0.367 0.000 2.048 290 E HA -0.346 4.003 4.350 -0.001 0.000 0.202 290 E C 2.190 178.715 176.600 -0.125 0.000 1.021 290 E CA 1.441 57.566 56.400 -0.459 0.000 0.825 290 E CB -0.480 28.994 29.700 -0.377 0.000 0.756 290 E HN 0.552 nan 8.360 nan 0.000 0.454 291 A N 1.504 124.273 122.820 -0.085 0.000 1.869 291 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 291 A C 2.281 179.854 177.584 -0.018 0.000 1.203 291 A CA 2.187 54.207 52.037 -0.028 0.000 0.638 291 A CB -0.714 18.255 19.000 -0.052 0.000 0.831 291 A HN 0.163 nan 8.150 nan 0.000 0.450 292 M N -0.833 118.736 119.600 -0.051 0.000 2.065 292 M HA -0.199 4.281 4.480 -0.001 0.000 0.259 292 M C 2.540 178.850 176.300 0.017 0.000 1.071 292 M CA 1.616 56.901 55.300 -0.024 0.000 1.109 292 M CB -0.627 31.953 32.600 -0.035 0.000 1.313 292 M HN 0.499 nan 8.290 nan 0.000 0.408 293 A N -0.698 122.128 122.820 0.011 0.000 2.067 293 A HA -0.244 4.076 4.320 -0.001 0.000 0.224 293 A C 1.929 179.585 177.584 0.119 0.000 1.172 293 A CA 1.839 53.920 52.037 0.073 0.000 0.662 293 A CB -1.254 17.770 19.000 0.041 0.000 0.814 293 A HN 0.683 nan 8.150 nan 0.000 0.468 294 C N -1.112 118.247 119.300 0.099 0.000 2.614 294 C HA 0.499 4.959 4.460 -0.001 0.000 0.299 294 C C 1.821 176.856 174.990 0.076 0.000 1.293 294 C CA 0.026 59.104 59.018 0.101 0.000 1.713 294 C CB -1.365 26.423 27.740 0.081 0.000 1.890 294 C HN 1.171 nan 8.230 nan 0.000 0.602 295 G N 0.873 109.712 108.800 0.064 0.000 2.143 295 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.248 295 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.248 295 G C -0.015 174.896 174.900 0.019 0.000 0.991 295 G CA 0.417 45.544 45.100 0.045 0.000 0.689 295 G HN 0.452 nan 8.290 nan 0.000 0.522 296 V N 2.751 122.672 119.914 0.011 0.000 2.333 296 V HA 0.433 4.552 4.120 -0.001 0.000 0.274 296 V C -1.168 174.897 176.094 -0.047 0.000 1.028 296 V CA -1.594 60.702 62.300 -0.006 0.000 0.851 296 V CB 1.488 33.320 31.823 0.015 0.000 1.000 296 V HN 0.254 nan 8.190 nan 0.000 0.456 297 P HA 0.179 nan 4.420 nan 0.000 0.269 297 P C -0.640 176.629 177.300 -0.052 0.000 1.209 297 P CA -0.095 62.937 63.100 -0.112 0.000 0.776 297 P CB 0.923 32.505 31.700 -0.197 0.000 0.876 298 C N 2.984 122.253 119.300 -0.051 0.000 2.614 298 C HA 0.595 5.054 4.460 -0.001 0.000 0.320 298 C C 0.567 175.560 174.990 0.004 0.000 1.200 298 C CA -0.538 58.467 59.018 -0.022 0.000 1.700 298 C CB 0.980 28.693 27.740 -0.046 0.000 2.275 298 C HN 0.467 nan 8.230 nan 0.000 0.492 299 I N 2.360 122.945 120.570 0.026 0.000 2.537 299 I HA 0.447 4.616 4.170 -0.001 0.000 0.276 299 I C 0.507 176.629 176.117 0.009 0.000 1.063 299 I CA 0.334 61.659 61.300 0.041 0.000 1.144 299 I CB 0.732 38.766 38.000 0.056 0.000 1.252 299 I HN 0.857 nan 8.210 nan 0.000 0.480 300 G N 2.938 111.734 108.800 -0.006 0.000 2.432 300 G HA2 0.558 4.517 3.960 -0.001 0.000 0.331 300 G HA3 0.558 4.517 3.960 -0.001 0.000 0.331 300 G C 0.003 174.903 174.900 0.001 0.000 1.170 300 G CA -0.428 44.668 45.100 -0.006 0.000 0.943 300 G HN 0.447 nan 8.290 nan 0.000 0.483 301 T N -1.240 113.318 114.554 0.005 0.000 2.932 301 T HA 0.133 4.482 4.350 -0.001 0.000 0.312 301 T C 0.741 175.457 174.700 0.027 0.000 1.071 301 T CA -0.412 61.696 62.100 0.014 0.000 1.128 301 T CB 1.046 69.921 68.868 0.012 0.000 0.984 301 T HN 0.572 nan 8.240 nan 0.000 0.549 302 R N 1.789 122.310 120.500 0.036 0.000 3.268 302 R HA 0.395 4.734 4.340 -0.001 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 -0.700 29.635 30.300 0.059 0.000 1.280 302 R HN 0.551 nan 8.270 nan 0.000 0.667 303 V N 2.274 122.220 119.914 0.053 0.000 2.588 303 V HA 0.338 4.458 4.120 -0.001 0.000 0.304 303 V C 0.706 176.845 176.094 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 0.777 nan 8.190 nan 0.000 0.425 304 G N 2.748 111.596 108.800 0.079 0.000 2.641 304 G HA2 0.292 4.252 3.960 -0.001 0.000 0.293 304 G HA3 0.292 4.252 3.960 -0.001 0.000 0.293 304 G C 1.185 176.162 174.900 0.128 0.000 0.541 304 G CA 1.123 46.281 45.100 0.097 0.000 1.196 304 G HN 1.994 nan 8.290 nan 0.000 0.237 305 G N 1.685 110.583 108.800 0.163 0.000 2.284 305 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.201 305 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.201 305 G C 1.120 176.155 174.900 0.225 0.000 0.998 305 G CA 0.299 45.538 45.100 0.232 0.000 0.651 305 G HN 0.512 nan 8.290 nan 0.000 0.489 306 I N 1.449 122.099 120.570 0.134 0.000 2.429 306 I HA 0.058 4.227 4.170 -0.001 0.000 0.247 306 I C -0.238 175.928 176.117 0.082 0.000 1.099 306 I CA 1.002 62.345 61.300 0.072 0.000 1.422 306 I CB -1.663 36.362 38.000 0.041 0.000 1.112 306 I HN 0.008 nan 8.210 nan 0.000 0.430 307 P HA -0.158 nan 4.420 nan 0.000 0.222 307 P C 1.026 178.398 177.300 0.120 0.000 1.142 307 P CA 1.329 64.487 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 -1.203 119.103 120.200 0.177 0.000 2.478 308 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 308 E C 1.488 178.212 176.600 0.208 0.000 1.045 308 E CA 0.595 57.127 56.400 0.219 0.000 0.868 308 E CB -0.002 29.923 29.700 0.375 0.000 0.885 308 E HN 0.281 nan 8.360 nan 0.000 0.505 309 V N -2.399 117.613 119.914 0.162 0.000 3.359 309 V HA 0.266 4.385 4.120 -0.001 0.000 0.245 309 V C 0.857 176.999 176.094 0.078 0.000 1.247 309 V CA -0.108 62.285 62.300 0.156 0.000 1.145 309 V CB 0.275 32.043 31.823 -0.092 0.000 0.906 309 V HN -0.023 nan 8.190 nan 0.000 0.464 310 I N 3.518 124.106 120.570 0.030 0.000 2.312 310 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 310 I C -0.384 175.739 176.117 0.010 0.000 1.008 310 I CA -0.262 61.034 61.300 -0.007 0.000 1.226 310 I CB 1.543 39.520 38.000 -0.038 0.000 1.371 310 I HN 0.481 nan 8.210 nan 0.000 0.468 311 Q N 6.174 125.973 119.800 -0.002 0.000 2.400 311 Q HA 0.296 4.636 4.340 -0.001 0.000 0.255 311 Q C -0.247 175.766 176.000 0.022 0.000 1.008 311 Q CA -0.728 55.089 55.803 0.023 0.000 0.841 311 Q CB 1.057 29.803 28.738 0.013 0.000 1.220 311 Q HN 0.627 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 0.012 4.568 4.556 -0.001 0.000 0.295 312 H C 1.284 176.522 175.328 -0.150 0.000 0.943 312 H CA 1.595 57.591 56.048 -0.087 0.000 1.416 312 H CB 0.171 29.942 29.762 0.016 0.000 1.434 312 H HN 1.071 nan 8.280 nan 0.000 0.565 313 G N 3.882 112.660 108.800 -0.038 0.000 2.253 313 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.251 313 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.251 313 G C 0.992 175.821 174.900 -0.118 0.000 0.998 313 G CA 0.640 45.715 45.100 -0.043 0.000 0.621 313 G HN 0.656 nan 8.290 nan 0.000 0.524 314 D N -0.110 120.227 120.400 -0.104 0.000 2.490 314 D HA 0.128 4.768 4.640 -0.001 0.000 0.244 314 D C 2.418 178.648 176.300 -0.118 0.000 0.979 314 D CA 2.278 56.229 54.000 -0.081 0.000 0.924 314 D CB 0.033 40.809 40.800 -0.040 0.000 1.075 314 D HN 0.624 nan 8.370 nan 0.000 0.488 315 T N -2.998 111.470 114.554 -0.143 0.000 3.111 315 T HA 0.609 4.958 4.350 -0.001 0.000 0.284 315 T C 0.691 175.272 174.700 -0.197 0.000 0.983 315 T CA 0.156 62.177 62.100 -0.132 0.000 0.900 315 T CB 1.284 70.116 68.868 -0.061 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 -0.348 0.000 2.333 316 G HA2 0.459 4.418 3.960 -0.001 0.000 0.288 316 G HA3 0.459 4.418 3.960 -0.001 0.000 0.288 316 G C -2.400 172.078 174.900 -0.704 0.000 1.286 316 G CA -1.000 43.851 45.100 -0.415 0.000 0.865 316 G HN 0.195 nan 8.290 nan 0.000 0.506 317 Y N -0.966 119.191 120.300 -0.238 0.000 2.553 317 Y HA 0.783 5.333 4.550 -0.001 0.000 0.347 317 Y C 0.403 176.075 175.900 -0.380 0.000 1.019 317 Y CA -0.929 56.842 58.100 -0.548 0.000 1.032 317 Y CB 2.289 40.475 38.460 -0.456 0.000 1.284 317 Y HN 0.498 nan 8.280 nan 0.000 0.466 318 L N 1.828 122.890 121.223 -0.268 0.000 2.260 318 L HA 0.894 5.234 4.340 -0.001 0.000 0.265 318 L C -0.823 176.052 176.870 0.008 0.000 1.015 318 L CA -1.007 53.805 54.840 -0.047 0.000 0.826 318 L CB 2.217 44.297 42.059 0.034 0.000 1.373 318 L HN 0.922 nan 8.230 nan 0.000 0.450 319 C N -2.020 117.301 119.300 0.035 0.000 3.068 319 C HA 0.355 4.814 4.460 -0.001 0.000 0.344 319 C C -0.749 174.260 174.990 0.032 0.000 1.223 319 C CA -1.184 57.859 59.018 0.042 0.000 1.153 319 C CB 0.823 28.575 27.740 0.020 0.000 1.396 319 C HN 0.766 nan 8.230 nan 0.000 0.485 320 E N 1.068 121.287 120.200 0.031 0.000 2.418 320 E HA 0.389 4.739 4.350 -0.001 0.000 0.261 320 E C 0.650 177.258 176.600 0.013 0.000 1.070 320 E CA -0.036 56.378 56.400 0.024 0.000 0.931 320 E CB 0.607 30.321 29.700 0.023 0.000 0.954 320 E HN 1.418 nan 8.360 nan 0.000 0.439 321 V N 0.134 120.056 119.914 0.012 0.000 2.715 321 V HA 0.514 4.633 4.120 -0.001 0.000 0.299 321 V C 1.277 177.371 176.094 -0.000 0.000 1.054 321 V CA 0.297 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 2.500 111.295 108.800 -0.009 0.000 2.199 322 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 322 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 322 G C 0.385 175.279 174.900 -0.010 0.000 0.982 322 G CA 0.312 45.406 45.100 -0.010 0.000 0.632 322 G HN 0.991 nan 8.290 nan 0.000 0.529 323 D N 2.098 122.493 120.400 -0.008 0.000 2.885 323 D HA 0.224 4.864 4.640 -0.001 0.000 0.234 323 D C 2.254 178.545 176.300 -0.014 0.000 1.129 323 D CA 0.928 54.923 54.000 -0.008 0.000 0.991 323 D CB -0.334 40.465 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 -0.296 4.053 4.350 -0.001 0.000 0.268 324 T C 1.957 176.645 174.700 -0.020 0.000 1.035 324 T CA 2.262 64.350 62.100 -0.019 0.000 1.154 324 T CB -0.734 68.123 68.868 -0.017 0.000 0.862 324 T HN 0.301 nan 8.240 nan 0.000 0.441 325 T N 0.200 114.743 114.554 -0.018 0.000 2.652 325 T HA 0.026 4.375 4.350 -0.001 0.000 0.267 325 T C 2.363 177.047 174.700 -0.026 0.000 1.039 325 T CA 1.396 63.483 62.100 -0.022 0.000 1.153 325 T CB -1.555 67.302 68.868 -0.018 0.000 0.863 325 T HN 0.537 nan 8.240 nan 0.000 0.428 326 G N 1.068 109.855 108.800 -0.022 0.000 2.442 326 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.219 326 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.219 326 G C 1.674 176.550 174.900 -0.041 0.000 1.141 326 G CA 1.046 46.131 45.100 -0.026 0.000 0.763 326 G HN 0.503 nan 8.290 nan 0.000 0.554 327 V N 1.518 121.411 119.914 -0.034 0.000 2.307 327 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 327 V C 3.323 179.390 176.094 -0.045 0.000 1.045 327 V CA 1.980 64.257 62.300 -0.039 0.000 1.024 327 V CB -1.036 30.772 31.823 -0.026 0.000 0.651 327 V HN 0.476 nan 8.190 nan 0.000 0.449 328 A N 0.274 123.072 122.820 -0.036 0.000 1.883 328 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 328 A C 2.007 179.559 177.584 -0.054 0.000 1.186 328 A CA 2.186 54.200 52.037 -0.038 0.000 0.624 328 A CB -0.747 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 -0.918 119.447 120.400 -0.058 0.000 2.104 329 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 329 D C 2.058 178.298 176.300 -0.101 0.000 0.994 329 D CA 1.900 55.859 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 0.563 nan 8.370 nan 0.000 0.452 330 Q N 0.822 120.538 119.800 -0.139 0.000 2.170 330 Q HA -0.070 4.269 4.340 -0.001 0.000 0.203 330 Q C 1.821 177.681 176.000 -0.234 0.000 0.976 330 Q CA 1.777 57.419 55.803 -0.268 0.000 0.858 330 Q CB -0.312 28.230 28.738 -0.327 0.000 0.907 330 Q HN 0.228 nan 8.270 nan 0.000 0.433 331 A N 0.327 123.078 122.820 -0.114 0.000 1.840 331 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 331 A C 2.001 179.573 177.584 -0.019 0.000 1.198 331 A CA 1.508 53.522 52.037 -0.037 0.000 0.608 331 A CB -0.997 18.003 19.000 0.001 0.000 0.839 331 A HN 0.569 nan 8.150 nan 0.000 0.443 332 I N -1.417 119.133 120.570 -0.034 0.000 2.185 332 I HA -0.330 3.839 4.170 -0.001 0.000 0.246 332 I C 2.243 178.347 176.117 -0.021 0.000 1.088 332 I CA 2.472 63.754 61.300 -0.029 0.000 1.347 332 I CB -0.935 37.039 38.000 -0.044 0.000 1.041 332 I HN 0.418 nan 8.210 nan 0.000 0.415 333 Q N 1.270 121.046 119.800 -0.040 0.000 2.020 333 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 333 Q C 2.287 178.293 176.000 0.010 0.000 0.982 333 Q CA 2.339 58.124 55.803 -0.030 0.000 0.838 333 Q CB -0.528 28.170 28.738 -0.067 0.000 0.899 333 Q HN 0.620 nan 8.270 nan 0.000 0.423 334 L N 0.666 121.901 121.223 0.020 0.000 2.201 334 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 334 L C 2.216 179.189 176.870 0.171 0.000 1.105 334 L CA 1.174 56.088 54.840 0.123 0.000 0.775 334 L CB -0.427 41.741 42.059 0.181 0.000 0.913 334 L HN 0.226 nan 8.230 nan 0.000 0.440 335 L N -0.549 120.737 121.223 0.105 0.000 2.156 335 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 335 L C 2.516 179.389 176.870 0.006 0.000 1.095 335 L CA 1.469 56.349 54.840 0.067 0.000 0.770 335 L CB -0.528 41.554 42.059 0.039 0.000 0.914 335 L HN 0.390 nan 8.230 nan 0.000 0.439 336 K N -1.181 119.228 120.400 0.015 0.000 2.078 336 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 336 K C 0.712 177.322 176.600 0.017 0.000 1.043 336 K CA 0.096 56.384 56.287 0.002 0.000 0.960 336 K CB -0.465 32.035 32.500 0.000 0.000 0.761 336 K HN -0.010 nan 8.250 nan 0.000 0.448 337 D N 2.672 123.097 120.400 0.041 0.000 2.451 337 D HA -0.091 4.548 4.640 -0.001 0.000 0.254 337 D C 0.274 176.619 176.300 0.076 0.000 1.204 337 D CA 0.496 54.530 54.000 0.056 0.000 0.896 337 D CB 0.986 41.828 40.800 0.070 0.000 1.136 337 D HN 0.366 nan 8.370 nan 0.000 0.499 338 E N 3.047 123.279 120.200 0.053 0.000 2.452 338 E HA -0.063 4.286 4.350 -0.001 0.000 0.197 338 E C 0.892 177.546 176.600 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 0.839 121.085 120.200 0.077 0.000 2.016 339 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 339 E C 2.137 178.791 176.600 0.091 0.000 0.985 339 E CA 0.583 57.025 56.400 0.071 0.000 0.802 339 E CB -0.373 29.359 29.700 0.053 0.000 0.762 339 E HN 0.248 nan 8.360 nan 0.000 0.448 340 L N 1.543 122.827 121.223 0.102 0.000 2.043 340 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 340 L C 2.434 179.379 176.870 0.124 0.000 1.075 340 L CA 1.931 56.837 54.840 0.110 0.000 0.752 340 L CB -0.729 41.410 42.059 0.134 0.000 0.891 340 L HN 0.260 nan 8.230 nan 0.000 0.432 341 H N -0.527 118.581 119.070 0.064 0.000 2.423 341 H HA -0.052 4.504 4.556 -0.001 0.000 0.297 341 H C 2.087 177.441 175.328 0.043 0.000 1.075 341 H CA 1.207 57.291 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 0.472 121.094 120.500 0.204 0.000 2.119 342 R HA -0.040 4.299 4.340 -0.001 0.000 0.222 342 R C 1.831 178.167 176.300 0.061 0.000 1.088 342 R CA 0.481 56.663 56.100 0.138 0.000 0.984 342 R CB -0.203 30.159 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 -0.001 0.000 0.188 343 N C 1.778 177.281 175.510 -0.012 0.000 1.034 343 N CA 1.076 54.138 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 0.713 120.291 119.600 -0.038 0.000 2.065 344 M HA -0.099 4.381 4.480 -0.001 0.000 0.259 344 M C 1.928 178.169 176.300 -0.097 0.000 1.069 344 M CA 2.115 57.361 55.300 -0.090 0.000 1.110 344 M CB -0.623 31.898 32.600 -0.131 0.000 1.328 344 M HN 0.201 nan 8.290 nan 0.000 0.405 345 G N -0.883 107.841 108.800 -0.127 0.000 2.485 345 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 345 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 345 G C 1.290 176.176 174.900 -0.023 0.000 1.115 345 G CA 1.420 46.464 45.100 -0.093 0.000 0.751 345 G HN 0.492 nan 8.290 nan 0.000 0.567 346 E N 0.266 120.461 120.200 -0.009 0.000 2.060 346 E HA 0.063 4.412 4.350 -0.001 0.000 0.189 346 E C 2.684 179.287 176.600 0.006 0.000 0.974 346 E CA 0.251 56.656 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 0.595 121.090 120.500 -0.008 0.000 2.094 347 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 347 R C 2.170 178.468 176.300 -0.002 0.000 1.137 347 R CA 1.458 57.552 56.100 -0.010 0.000 0.943 347 R CB -1.236 29.047 30.300 -0.029 0.000 0.850 347 R HN 0.290 nan 8.270 nan 0.000 0.433 348 A N 2.097 124.907 122.820 -0.016 0.000 1.849 348 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 348 A C 2.059 179.665 177.584 0.038 0.000 1.202 348 A CA 2.193 54.227 52.037 -0.004 0.000 0.629 348 A CB -0.669 18.311 19.000 -0.034 0.000 0.834 348 A HN 0.523 nan 8.150 nan 0.000 0.447 349 R N -0.205 120.322 120.500 0.044 0.000 2.377 349 R HA -0.044 4.295 4.340 -0.001 0.000 0.207 349 R C 1.328 177.696 176.300 0.113 0.000 1.075 349 R CA 1.476 57.627 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 1.219 121.470 120.200 0.086 0.000 2.079 350 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 350 E C 1.965 178.639 176.600 0.124 0.000 0.961 350 E CA 1.037 57.498 56.400 0.100 0.000 0.823 350 E CB 0.134 29.863 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 0.070 0.000 2.440 351 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 351 S C 2.086 176.714 174.600 0.046 0.000 1.010 351 S CA 0.749 58.967 58.200 0.029 0.000 0.972 351 S CB -0.317 62.886 63.200 0.005 0.000 0.774 351 S HN -0.014 nan 8.310 nan 0.000 0.501 352 V N 0.644 120.648 119.914 0.151 0.000 2.283 352 V HA -0.073 4.046 4.120 -0.001 0.000 0.243 352 V C 2.170 178.387 176.094 0.204 0.000 1.039 352 V CA 1.824 64.285 62.300 0.269 0.000 1.016 352 V CB -0.965 30.989 31.823 0.218 0.000 0.650 352 V HN 0.657 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 -0.216 4.333 4.550 -0.001 0.000 0.288 353 Y C 2.550 178.470 175.900 0.033 0.000 1.155 353 Y CA 1.832 59.980 58.100 0.079 0.000 1.203 353 Y CB -0.014 38.484 38.460 0.062 0.000 0.980 353 Y HN 0.245 nan 8.280 nan 0.000 0.530 354 E N 0.348 120.579 120.200 0.053 0.000 2.017 354 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 354 E C 1.924 178.407 176.600 -0.195 0.000 0.997 354 E CA 2.185 58.559 56.400 -0.044 0.000 0.804 354 E CB -0.318 29.365 29.700 -0.029 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 0.112 4.452 4.340 -0.001 0.000 0.222 355 Q C 0.607 176.238 176.000 -0.616 0.000 0.851 355 Q CA 0.046 55.527 55.803 -0.537 0.000 0.945 355 Q CB 0.351 28.629 28.738 -0.767 0.000 1.122 355 Q HN 0.093 nan 8.270 nan 0.000 0.508 356 F N 0.938 120.872 119.950 -0.026 0.000 2.724 356 F HA 0.367 4.893 4.527 -0.001 0.000 0.310 356 F C 0.334 176.156 175.800 0.037 0.000 1.107 356 F CA -1.190 56.839 58.000 0.048 0.000 1.218 356 F CB 0.578 39.613 39.000 0.059 0.000 1.042 356 F HN -0.067 nan 8.300 nan 0.000 0.540 357 R N 1.595 122.101 120.500 0.009 0.000 2.485 357 R HA -0.059 4.280 4.340 -0.001 0.000 0.304 357 R C 1.628 177.929 176.300 0.003 0.000 0.934 357 R CA 0.793 56.819 56.100 -0.124 0.000 1.102 357 R CB 0.412 30.458 30.300 -0.424 0.000 0.906 357 R HN 0.308 nan 8.270 nan 0.000 0.407 358 S N 3.531 119.279 115.700 0.079 0.000 2.359 358 S HA -0.287 4.183 4.470 -0.001 0.000 0.223 358 S C 1.404 175.895 174.600 -0.182 0.000 1.039 358 S CA 1.446 59.657 58.200 0.019 0.000 1.042 358 S CB -0.411 62.926 63.200 0.229 0.000 0.915 358 S HN 0.812 nan 8.310 nan 0.000 0.439 359 E N 1.580 121.732 120.200 -0.080 0.000 2.209 359 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 359 E C 2.027 178.571 176.600 -0.094 0.000 0.993 359 E CA 1.457 57.813 56.400 -0.074 0.000 0.819 359 E CB -0.371 29.320 29.700 -0.014 0.000 0.745 359 E HN 0.736 nan 8.360 nan 0.000 0.477 360 K N 0.324 120.659 120.400 -0.108 0.000 1.991 360 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 360 K C 1.944 178.486 176.600 -0.096 0.000 1.045 360 K CA 1.275 57.506 56.287 -0.094 0.000 0.937 360 K CB -0.134 32.303 32.500 -0.105 0.000 0.720 360 K HN 0.107 nan 8.250 nan 0.000 0.438 361 I N 1.298 121.809 120.570 -0.098 0.000 2.163 361 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 361 I C 2.243 178.277 176.117 -0.137 0.000 1.085 361 I CA 0.973 62.218 61.300 -0.092 0.000 1.347 361 I CB -0.457 37.566 38.000 0.039 0.000 1.044 361 I HN -0.004 nan 8.210 nan 0.000 0.408 362 V N -0.178 119.580 119.914 -0.260 0.000 2.380 362 V HA -0.315 3.804 4.120 -0.001 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 -0.144 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 4.262 4.470 -0.001 0.000 0.231 363 S C 1.939 176.498 174.600 -0.070 0.000 1.014 363 S CA 1.193 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 0.696 nan 8.310 nan 0.000 0.495 364 Q N -0.245 119.477 119.800 -0.131 0.000 2.046 364 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 364 Q C 1.679 177.508 176.000 -0.286 0.000 0.975 364 Q CA 1.396 57.074 55.803 -0.210 0.000 0.836 364 Q CB -0.357 28.208 28.738 -0.288 0.000 0.896 364 Q HN 0.621 nan 8.270 nan 0.000 0.428 365 Y N 1.169 121.309 120.300 -0.267 0.000 2.224 365 Y HA -0.227 4.322 4.550 -0.001 0.000 0.289 365 Y C 2.462 177.836 175.900 -0.877 0.000 1.146 365 Y CA 1.186 58.977 58.100 -0.516 0.000 1.182 365 Y CB 0.099 38.352 38.460 -0.344 0.000 0.983 365 Y HN 0.210 nan 8.280 nan 0.000 0.524 366 E N -0.204 119.798 120.200 -0.331 0.000 2.077 366 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 366 E C 2.171 178.719 176.600 -0.087 0.000 0.989 366 E CA 2.019 58.288 56.400 -0.219 0.000 0.800 366 E CB -0.049 29.700 29.700 0.081 0.000 0.746 366 E HN 0.528 nan 8.360 nan 0.000 0.452 367 T N -1.061 113.474 114.554 -0.031 0.000 2.904 367 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 367 T C 1.957 176.647 174.700 -0.017 0.000 1.059 367 T CA 0.788 62.928 62.100 0.066 0.000 1.137 367 T CB -0.340 68.538 68.868 0.016 0.000 0.879 367 T HN 0.136 nan 8.240 nan 0.000 0.467 368 I N -0.110 120.356 120.570 -0.174 0.000 2.286 368 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 368 I C 2.355 178.433 176.117 -0.065 0.000 1.115 368 I CA 1.411 62.617 61.300 -0.158 0.000 1.392 368 I CB -0.463 37.395 38.000 -0.236 0.000 1.065 368 I HN 0.181 nan 8.210 nan 0.000 0.418 369 Y N 0.136 120.364 120.300 -0.120 0.000 2.133 369 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 369 Y C 2.553 178.348 175.900 -0.176 0.000 1.134 369 Y CA 0.885 58.853 58.100 -0.221 0.000 1.133 369 Y CB -1.545 36.680 38.460 -0.393 0.000 0.987 369 Y HN 0.078 nan 8.280 nan 0.000 0.502 370 Y N 0.387 120.756 120.300 0.115 0.000 2.165 370 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 370 Y C 2.245 178.161 175.900 0.027 0.000 1.155 370 Y CA 1.470 59.607 58.100 0.061 0.000 1.164 370 Y CB -0.809 37.679 38.460 0.048 0.000 0.978 370 Y HN 0.112 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 4.486 4.640 -0.001 0.000 0.197 371 D C 2.161 178.489 176.300 0.047 0.000 0.987 371 D CA 0.961 55.006 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 0.159 nan 8.370 nan 0.000 0.460 372 V N 0.232 120.169 119.914 0.038 0.000 3.383 372 V HA -0.079 4.041 4.120 -0.001 0.000 0.272 372 V C 1.191 177.293 176.094 0.014 0.000 1.181 372 V CA 0.843 63.151 62.300 0.014 0.000 1.171 372 V CB -0.384 31.441 31.823 0.004 0.000 0.800 372 V HN 0.107 nan 8.190 nan 0.000 0.515 373 L N -0.497 120.750 121.223 0.039 0.000 3.468 373 L HA 0.694 5.033 4.340 -0.001 0.000 0.181 373 L C 0.763 177.659 176.870 0.043 0.000 1.344 373 L CA 0.294 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 4.339 4.340 -0.001 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