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 2q3u_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPAEHGYYXP AEWDSHAQTW IGWPERQDNW RHNALPAQRV FAGVAKAISK DATA SEQUENCE FEPVTVCASP AQWENARKQL PEDIRVVEXS XNDSWFRDSG PTFIVRKRXX DATA SEQUENCE XXXXXNRNIA GIDWNFNAWG GANDGCYNDW SHDLLVSRKI LALERIPRFQ DATA SEQUENCE HSXILEGGSI HVDGEGTCLV TEECLLNKNR NPHXSKEQIE EELKKYLGVQ DATA SEQUENCE SFIWLPRGLY GDEDTNGHID NXCCFARPGV VLLSWTDDET DPQYERSVEA DATA SEQUENCE LSVLSNSIDA RGRKIQVIKL YIPEPLYXTE EESSGITQDG EAIPRLAGTR DATA SEQUENCE LAASYVNFYI ANGGIIAPQF GDPIRDKEAI RVLSDTFPHH SVVGIENARE DATA SEQUENCE IVLAGGNIHC ITQQQPAEPT 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.411 174.600 -0.316 0.000 1.055 7 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 7 S CB 0.000 63.276 63.200 0.126 0.000 0.593 8 P HA 0.254 nan 4.420 nan 0.000 0.230 8 P C 1.715 178.942 177.300 -0.122 0.000 1.158 8 P CA 1.413 64.196 63.100 -0.529 0.000 0.769 8 P CB -0.178 30.944 31.700 -0.964 0.000 0.807 9 A N 0.445 123.134 122.820 -0.218 0.000 1.883 9 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 9 A C 1.673 179.197 177.584 -0.100 0.000 1.186 9 A CA 1.578 53.555 52.037 -0.101 0.000 0.624 9 A CB -1.209 17.745 19.000 -0.078 0.000 0.822 9 A HN 0.125 nan 8.150 nan 0.000 0.444 10 E N -0.256 119.804 120.200 -0.233 0.000 2.322 10 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 10 E C 0.101 176.428 176.600 -0.456 0.000 1.198 10 E CA 0.184 56.380 56.400 -0.340 0.000 1.132 10 E CB -0.129 29.325 29.700 -0.409 0.000 1.213 10 E HN 0.729 nan 8.360 nan 0.000 0.450 11 H N -2.738 116.365 119.070 0.055 0.000 3.861 11 H HA 0.199 4.755 4.556 -0.001 0.000 0.266 11 H C 1.183 176.426 175.328 -0.141 0.000 1.134 11 H CA 0.402 56.466 56.048 0.027 0.000 1.195 11 H CB 0.933 30.841 29.762 0.243 0.000 1.552 11 H HN 0.233 nan 8.280 nan 0.000 0.840 12 G N 1.039 109.843 108.800 0.006 0.000 2.132 12 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.234 12 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.234 12 G C -0.267 174.598 174.900 -0.057 0.000 0.989 12 G CA -0.053 45.021 45.100 -0.043 0.000 0.676 12 G HN 0.310 nan 8.290 nan 0.000 0.522 13 Y N -0.118 120.253 120.300 0.118 0.000 2.326 13 Y HA 0.542 5.091 4.550 -0.001 0.000 0.333 13 Y C 0.864 176.850 175.900 0.143 0.000 1.240 13 Y CA 0.685 58.834 58.100 0.082 0.000 1.365 13 Y CB 0.599 39.041 38.460 -0.030 0.000 1.289 13 Y HN 0.532 nan 8.280 nan 0.000 0.548 17 A N 0.237 122.905 122.820 -0.255 0.000 2.492 17 A HA 0.144 4.464 4.320 -0.001 0.000 0.236 17 A C 1.265 178.571 177.584 -0.464 0.000 1.078 17 A CA 0.675 52.349 52.037 -0.606 0.000 0.773 17 A CB 0.057 17.997 19.000 -1.767 0.000 1.023 17 A HN 0.756 nan 8.150 nan 0.000 0.504 18 E N 0.124 120.141 120.200 -0.304 0.000 2.268 18 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 18 E C 1.063 177.658 176.600 -0.009 0.000 0.995 18 E CA 1.589 58.028 56.400 0.064 0.000 0.836 18 E CB -0.129 29.741 29.700 0.284 0.000 0.763 18 E HN 0.870 nan 8.360 nan 0.000 0.491 19 W N 0.791 122.142 121.300 0.086 0.000 3.256 19 W HA 0.294 4.953 4.660 -0.001 0.000 0.269 19 W C -0.213 176.291 176.519 -0.024 0.000 1.310 19 W CA -0.591 56.763 57.345 0.016 0.000 1.673 19 W CB -0.022 29.524 29.460 0.145 0.000 1.115 19 W HN -0.257 nan 8.180 nan 0.000 0.686 20 D N 0.898 121.193 120.400 -0.175 0.000 2.383 20 D HA 0.008 4.648 4.640 -0.001 0.000 0.248 20 D C 0.050 176.312 176.300 -0.063 0.000 1.170 20 D CA -0.248 53.728 54.000 -0.040 0.000 0.977 20 D CB 1.213 41.988 40.800 -0.041 0.000 1.120 20 D HN -0.166 nan 8.370 nan 0.000 0.481 21 S N -0.111 115.600 115.700 0.018 0.000 2.629 21 S HA -0.063 4.407 4.470 -0.001 0.000 0.302 21 S C -0.368 174.327 174.600 0.158 0.000 1.244 21 S CA 0.058 58.283 58.200 0.041 0.000 1.098 21 S CB -0.641 62.594 63.200 0.059 0.000 0.858 21 S HN 0.225 nan 8.310 nan 0.000 0.502 22 H N 3.630 122.720 119.070 0.033 0.000 2.604 22 H HA 0.371 4.926 4.556 -0.001 0.000 0.306 22 H C 1.085 176.420 175.328 0.012 0.000 1.075 22 H CA -0.317 55.746 56.048 0.024 0.000 1.357 22 H CB 1.206 30.990 29.762 0.037 0.000 1.426 22 H HN 0.773 nan 8.280 nan 0.000 0.470 23 A N 3.611 126.480 122.820 0.081 0.000 1.970 23 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 23 A C 0.743 178.332 177.584 0.009 0.000 1.170 23 A CA 1.020 53.075 52.037 0.030 0.000 0.645 23 A CB 0.121 19.115 19.000 -0.011 0.000 0.816 23 A HN 0.867 nan 8.150 nan 0.000 0.447 24 Q N -3.430 116.351 119.800 -0.031 0.000 2.829 24 Q HA 0.486 4.826 4.340 -0.001 0.000 0.296 24 Q C -1.567 174.374 176.000 -0.098 0.000 0.893 24 Q CA -0.829 54.927 55.803 -0.078 0.000 0.772 24 Q CB 0.535 29.180 28.738 -0.156 0.000 1.489 24 Q HN -0.002 nan 8.270 nan 0.000 0.420 25 T N 0.347 114.841 114.554 -0.100 0.000 2.908 25 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 25 T C -1.513 173.097 174.700 -0.149 0.000 1.034 25 T CA -0.437 61.674 62.100 0.019 0.000 1.010 25 T CB 0.731 69.716 68.868 0.194 0.000 1.068 25 T HN 0.441 nan 8.240 nan 0.000 0.481 26 W N 1.529 122.919 121.300 0.150 0.000 2.606 26 W HA 0.786 5.446 4.660 -0.000 0.000 0.332 26 W C -0.528 176.128 176.519 0.228 0.000 1.052 26 W CA -0.692 56.797 57.345 0.240 0.000 1.223 26 W CB 0.973 30.651 29.460 0.363 0.000 1.383 26 W HN 0.381 nan 8.180 nan 0.000 0.524 27 I N 1.854 122.620 120.570 0.326 0.000 2.802 27 I HA 0.547 4.716 4.170 -0.001 0.000 0.298 27 I C 0.664 176.555 176.117 -0.376 0.000 1.176 27 I CA -0.913 60.401 61.300 0.024 0.000 1.025 27 I CB 1.912 39.926 38.000 0.023 0.000 1.243 27 I HN 0.569 nan 8.210 nan 0.000 0.424 28 G N 2.989 111.293 108.800 -0.828 0.000 2.504 28 G HA2 0.300 4.260 3.960 -0.001 0.000 0.257 28 G HA3 0.300 4.260 3.960 -0.001 0.000 0.257 28 G C -1.571 173.262 174.900 -0.112 0.000 1.451 28 G CA -0.226 44.337 45.100 -0.896 0.000 1.059 28 G HN 0.685 nan 8.290 nan 0.000 0.550 29 W N 0.892 121.885 121.300 -0.511 0.000 3.423 29 W HA 0.351 5.011 4.660 -0.001 0.000 0.330 29 W C -2.742 173.269 176.519 -0.847 0.000 1.102 29 W CA -1.702 55.213 57.345 -0.716 0.000 1.261 29 W CB 2.090 31.306 29.460 -0.405 0.000 1.283 29 W HN 0.354 nan 8.180 nan 0.000 0.447 30 P HA 0.090 nan 4.420 nan 0.000 0.271 30 P C -0.336 176.357 177.300 -1.011 0.000 1.216 30 P CA 0.881 63.011 63.100 -1.617 0.000 0.776 30 P CB 2.330 32.314 31.700 -2.861 0.000 0.881 31 E N 2.110 121.981 120.200 -0.548 0.000 2.756 31 E HA 0.011 4.361 4.350 -0.001 0.000 0.218 31 E C 0.168 176.802 176.600 0.055 0.000 1.042 31 E CA -0.261 56.029 56.400 -0.184 0.000 1.713 31 E CB 0.235 29.907 29.700 -0.047 0.000 2.443 31 E HN 0.432 nan 8.360 nan 0.000 1.080 32 R N 1.874 122.505 120.500 0.218 0.000 2.522 32 R HA 0.050 4.389 4.340 -0.001 0.000 0.284 32 R C 0.266 176.715 176.300 0.248 0.000 1.032 32 R CA 0.302 56.535 56.100 0.221 0.000 1.049 32 R CB 0.338 30.750 30.300 0.187 0.000 0.956 32 R HN 0.196 nan 8.270 nan 0.000 0.422 33 Q N 1.131 121.016 119.800 0.143 0.000 2.435 33 Q HA -0.104 4.236 4.340 -0.001 0.000 0.207 33 Q C 0.279 176.336 176.000 0.095 0.000 0.956 33 Q CA 1.201 57.076 55.803 0.119 0.000 0.917 33 Q CB 0.201 28.983 28.738 0.073 0.000 0.997 33 Q HN 0.779 nan 8.270 nan 0.000 0.497 34 D N -1.102 119.348 120.400 0.084 0.000 2.328 34 D HA -0.033 4.607 4.640 -0.001 0.000 0.221 34 D C 0.760 177.072 176.300 0.020 0.000 1.072 34 D CA 0.264 54.296 54.000 0.054 0.000 0.850 34 D CB 0.181 41.016 40.800 0.057 0.000 0.922 34 D HN 0.027 nan 8.370 nan 0.000 0.516 35 N N -1.247 117.451 118.700 -0.003 0.000 2.218 35 N HA 0.105 4.845 4.740 -0.001 0.000 0.224 35 N C -1.232 174.048 175.510 -0.384 0.000 1.248 35 N CA -0.053 52.870 53.050 -0.212 0.000 0.875 35 N CB 0.622 38.937 38.487 -0.288 0.000 1.165 35 N HN 0.048 nan 8.380 nan 0.000 0.485 36 W N 2.721 124.052 121.300 0.052 0.000 2.656 36 W HA 0.484 5.143 4.660 -0.000 0.000 0.327 36 W C 0.063 176.604 176.519 0.036 0.000 1.041 36 W CA -1.054 56.304 57.345 0.023 0.000 1.229 36 W CB 1.006 30.435 29.460 -0.052 0.000 1.397 36 W HN -0.153 nan 8.180 nan 0.000 0.479 37 R N 1.384 122.050 120.500 0.278 0.000 2.539 37 R HA 0.303 4.642 4.340 -0.001 0.000 0.275 37 R C -0.519 175.967 176.300 0.309 0.000 1.077 37 R CA -0.473 55.783 56.100 0.260 0.000 1.097 37 R CB 0.312 30.748 30.300 0.226 0.000 1.018 37 R HN 0.736 nan 8.270 nan 0.000 0.483 38 H N 1.044 120.151 119.070 0.063 0.000 2.677 38 H HA -0.178 4.377 4.556 -0.001 0.000 0.321 38 H C -0.567 174.779 175.328 0.030 0.000 1.171 38 H CA 0.997 57.070 56.048 0.042 0.000 1.139 38 H CB -1.900 27.882 29.762 0.034 0.000 1.515 38 H HN 1.055 nan 8.280 nan 0.000 0.423 39 N N -1.069 117.677 118.700 0.076 0.000 2.708 39 N HA -0.251 4.489 4.740 -0.001 0.000 0.249 39 N C 0.728 176.249 175.510 0.017 0.000 1.097 39 N CA 0.428 53.505 53.050 0.045 0.000 0.710 39 N CB -0.669 37.830 38.487 0.020 0.000 1.032 39 N HN 1.006 nan 8.380 nan 0.000 0.551 40 A N -1.495 121.355 122.820 0.050 0.000 2.816 40 A HA -0.284 4.035 4.320 -0.001 0.000 0.270 40 A C 1.378 178.862 177.584 -0.167 0.000 1.413 40 A CA 1.468 53.456 52.037 -0.082 0.000 0.866 40 A CB -1.919 16.855 19.000 -0.375 0.000 1.032 40 A HN 0.486 nan 8.150 nan 0.000 0.642 41 L N -1.524 119.670 121.223 -0.048 0.000 2.056 41 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 41 L C -0.127 176.690 176.870 -0.088 0.000 1.078 41 L CA 2.041 56.842 54.840 -0.064 0.000 0.749 41 L CB -1.225 40.842 42.059 0.013 0.000 0.901 41 L HN 0.304 nan 8.230 nan 0.000 0.433 42 P HA -0.096 nan 4.420 nan 0.000 0.217 42 P C 1.416 178.676 177.300 -0.066 0.000 1.151 42 P CA 1.461 64.541 63.100 -0.033 0.000 0.828 42 P CB 0.055 31.755 31.700 0.001 0.000 0.788 43 A N -0.302 122.452 122.820 -0.110 0.000 1.968 43 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 43 A C 2.206 179.522 177.584 -0.446 0.000 1.169 43 A CA 1.286 53.204 52.037 -0.198 0.000 0.638 43 A CB -1.177 17.623 19.000 -0.334 0.000 0.812 43 A HN 0.165 nan 8.150 nan 0.000 0.446 44 Q N -0.460 118.956 119.800 -0.642 0.000 2.084 44 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 44 Q C 2.289 178.018 176.000 -0.453 0.000 0.978 44 Q CA 1.595 56.837 55.803 -0.936 0.000 0.844 44 Q CB -0.197 28.044 28.738 -0.828 0.000 0.898 44 Q HN 0.627 nan 8.270 nan 0.000 0.426 45 R N -0.147 120.236 120.500 -0.194 0.000 2.096 45 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 45 R C 2.286 178.575 176.300 -0.020 0.000 1.127 45 R CA 1.280 57.347 56.100 -0.054 0.000 0.968 45 R CB -0.292 29.995 30.300 -0.021 0.000 0.861 45 R HN 0.098 nan 8.270 nan 0.000 0.440 46 V N 0.334 120.236 119.914 -0.020 0.000 2.427 46 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 46 V C 1.841 177.956 176.094 0.035 0.000 1.051 46 V CA 1.530 63.844 62.300 0.023 0.000 1.048 46 V CB -0.497 31.355 31.823 0.048 0.000 0.666 46 V HN 0.138 nan 8.190 nan 0.000 0.456 47 F N 0.933 120.731 119.950 -0.254 0.000 2.186 47 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 47 F C 2.413 178.193 175.800 -0.034 0.000 1.090 47 F CA 1.220 59.085 58.000 -0.225 0.000 1.307 47 F CB -0.887 37.813 39.000 -0.498 0.000 1.019 47 F HN 0.096 nan 8.300 nan 0.000 0.489 48 A N -0.085 122.857 122.820 0.203 0.000 1.933 48 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 48 A C 2.564 180.219 177.584 0.117 0.000 1.175 48 A CA 1.737 53.915 52.037 0.235 0.000 0.628 48 A CB -1.553 17.593 19.000 0.243 0.000 0.814 48 A HN 0.399 nan 8.150 nan 0.000 0.444 49 G N -0.704 108.142 108.800 0.077 0.000 2.408 49 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.217 49 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.217 49 G C 1.496 176.429 174.900 0.055 0.000 1.150 49 G CA 1.126 46.259 45.100 0.055 0.000 0.776 49 G HN 0.295 nan 8.290 nan 0.000 0.542 50 V N 1.621 121.554 119.914 0.031 0.000 2.261 50 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 50 V C 3.348 179.481 176.094 0.064 0.000 1.047 50 V CA 2.075 64.390 62.300 0.024 0.000 1.015 50 V CB -0.952 30.815 31.823 -0.093 0.000 0.642 50 V HN 0.467 nan 8.190 nan 0.000 0.446 51 A N -0.065 122.790 122.820 0.058 0.000 1.873 51 A HA -0.334 3.985 4.320 -0.001 0.000 0.218 51 A C 2.355 179.983 177.584 0.073 0.000 1.193 51 A CA 2.569 54.651 52.037 0.076 0.000 0.629 51 A CB -0.611 18.446 19.000 0.095 0.000 0.826 51 A HN 0.548 nan 8.150 nan 0.000 0.447 52 K N -0.464 119.973 120.400 0.061 0.000 2.057 52 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 52 K C 2.176 178.800 176.600 0.039 0.000 1.049 52 K CA 1.319 57.627 56.287 0.034 0.000 0.931 52 K CB -0.369 32.147 32.500 0.026 0.000 0.714 52 K HN 0.366 nan 8.250 nan 0.000 0.440 53 A N 1.532 124.400 122.820 0.079 0.000 1.877 53 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 53 A C 2.121 179.831 177.584 0.210 0.000 1.186 53 A CA 1.644 53.755 52.037 0.122 0.000 0.620 53 A CB -0.638 18.468 19.000 0.176 0.000 0.822 53 A HN 0.369 nan 8.150 nan 0.000 0.443 54 I N 0.827 121.552 120.570 0.258 0.000 2.264 54 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 54 I C 2.822 179.087 176.117 0.246 0.000 1.111 54 I CA 1.621 63.135 61.300 0.357 0.000 1.382 54 I CB -0.290 37.892 38.000 0.302 0.000 1.060 54 I HN 0.533 nan 8.210 nan 0.000 0.418 55 S N 0.696 116.458 115.700 0.102 0.000 2.442 55 S HA -0.148 4.321 4.470 -0.001 0.000 0.236 55 S C 1.834 176.397 174.600 -0.061 0.000 1.007 55 S CA 0.735 58.951 58.200 0.027 0.000 0.965 55 S CB -0.276 62.921 63.200 -0.006 0.000 0.773 55 S HN 0.296 nan 8.310 nan 0.000 0.504 56 K N 0.489 120.776 120.400 -0.188 0.000 2.442 56 K HA 0.098 4.418 4.320 -0.001 0.000 0.198 56 K C 0.755 177.011 176.600 -0.574 0.000 1.042 56 K CA 0.729 56.753 56.287 -0.439 0.000 0.958 56 K CB -0.489 31.606 32.500 -0.675 0.000 0.766 56 K HN 0.620 nan 8.250 nan 0.000 0.474 57 F N 0.401 120.369 119.950 0.030 0.000 2.680 57 F HA 0.143 4.669 4.527 -0.000 0.000 0.290 57 F C 0.620 176.440 175.800 0.033 0.000 1.114 57 F CA -0.350 57.668 58.000 0.029 0.000 1.333 57 F CB 0.576 39.599 39.000 0.039 0.000 1.091 57 F HN -0.025 nan 8.300 nan 0.000 0.606 58 E N -0.713 119.599 120.200 0.187 0.000 2.409 58 E HA 0.314 4.664 4.350 -0.001 0.000 0.280 58 E C -3.140 173.499 176.600 0.065 0.000 1.079 58 E CA -2.225 54.252 56.400 0.128 0.000 0.840 58 E CB 1.389 31.201 29.700 0.186 0.000 1.309 58 E HN -0.328 nan 8.360 nan 0.000 0.447 59 P HA 0.103 nan 4.420 nan 0.000 0.267 59 P C -0.754 176.511 177.300 -0.059 0.000 1.200 59 P CA -0.181 62.902 63.100 -0.029 0.000 0.772 59 P CB 0.575 32.242 31.700 -0.056 0.000 0.855 60 V N 2.674 122.531 119.914 -0.095 0.000 2.709 60 V HA 0.454 4.574 4.120 -0.001 0.000 0.308 60 V C 0.020 175.974 176.094 -0.233 0.000 1.062 60 V CA -0.329 61.888 62.300 -0.138 0.000 0.901 60 V CB 2.388 34.181 31.823 -0.049 0.000 1.003 60 V HN 0.455 nan 8.190 nan 0.000 0.425 61 T N 3.417 117.731 114.554 -0.400 0.000 2.812 61 T HA 0.579 4.929 4.350 -0.001 0.000 0.282 61 T C -0.632 173.926 174.700 -0.236 0.000 0.990 61 T CA -0.346 61.497 62.100 -0.429 0.000 0.960 61 T CB 1.661 69.963 68.868 -0.944 0.000 0.948 61 T HN 0.362 nan 8.240 nan 0.000 0.438 62 V N 3.170 123.019 119.914 -0.108 0.000 2.398 62 V HA 0.363 4.483 4.120 -0.001 0.000 0.286 62 V C 0.026 176.139 176.094 0.032 0.000 1.026 62 V CA -0.797 61.489 62.300 -0.023 0.000 0.868 62 V CB 1.128 32.897 31.823 -0.090 0.000 0.982 62 V HN 1.032 nan 8.190 nan 0.000 0.443 63 C N 4.686 124.076 119.300 0.151 0.000 2.319 63 C HA 0.916 5.376 4.460 -0.001 0.000 0.335 63 C C 0.624 175.666 174.990 0.085 0.000 1.274 63 C CA -0.549 58.601 59.018 0.220 0.000 1.806 63 C CB 0.190 28.227 27.740 0.495 0.000 2.329 63 C HN 1.015 nan 8.230 nan 0.000 0.524 64 A N 2.360 125.218 122.820 0.064 0.000 2.498 64 A HA 0.855 5.174 4.320 -0.001 0.000 0.298 64 A C -0.036 177.613 177.584 0.108 0.000 1.075 64 A CA -0.319 51.706 52.037 -0.020 0.000 0.714 64 A CB 1.034 19.770 19.000 -0.441 0.000 1.299 64 A HN 1.097 nan 8.150 nan 0.000 0.407 65 S N 1.353 117.116 115.700 0.105 0.000 2.600 65 S HA 0.359 4.829 4.470 -0.001 0.000 0.265 65 S C -1.793 172.879 174.600 0.121 0.000 1.325 65 S CA -0.422 57.839 58.200 0.101 0.000 1.002 65 S CB 0.354 63.609 63.200 0.092 0.000 0.921 65 S HN 0.387 nan 8.310 nan 0.000 0.554 66 P HA -0.145 nan 4.420 nan 0.000 0.215 66 P C 1.549 178.910 177.300 0.103 0.000 1.163 66 P CA 2.303 65.443 63.100 0.067 0.000 0.894 66 P CB -0.301 31.407 31.700 0.013 0.000 0.791 67 A N -1.012 121.859 122.820 0.085 0.000 2.014 67 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 67 A C 2.130 179.771 177.584 0.095 0.000 1.163 67 A CA 1.297 53.384 52.037 0.084 0.000 0.652 67 A CB -0.865 18.176 19.000 0.069 0.000 0.808 67 A HN 0.116 nan 8.150 nan 0.000 0.449 68 Q N -2.377 117.483 119.800 0.099 0.000 2.408 68 Q HA -0.046 4.293 4.340 -0.001 0.000 0.205 68 Q C 1.481 177.441 176.000 -0.066 0.000 0.919 68 Q CA 0.148 55.988 55.803 0.062 0.000 0.932 68 Q CB -0.261 28.565 28.738 0.146 0.000 1.058 68 Q HN 0.893 nan 8.270 nan 0.000 0.517 69 W N 2.209 123.420 121.300 -0.147 0.000 2.338 69 W HA -0.186 4.473 4.660 -0.001 0.000 0.304 69 W C 1.614 178.012 176.519 -0.202 0.000 1.212 69 W CA 1.695 58.917 57.345 -0.205 0.000 1.264 69 W CB 0.335 29.717 29.460 -0.129 0.000 1.142 69 W HN 0.169 nan 8.180 nan 0.000 0.512 70 E N -0.745 119.532 120.200 0.128 0.000 2.112 70 E HA -0.201 4.148 4.350 -0.001 0.000 0.190 70 E C 1.788 178.281 176.600 -0.179 0.000 0.979 70 E CA 1.112 57.499 56.400 -0.022 0.000 0.814 70 E CB -0.403 29.379 29.700 0.136 0.000 0.762 70 E HN 0.250 nan 8.360 nan 0.000 0.460 71 N N 1.162 119.799 118.700 -0.105 0.000 2.188 71 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 71 N C 1.656 177.037 175.510 -0.216 0.000 1.018 71 N CA 1.466 54.476 53.050 -0.066 0.000 0.858 71 N CB -0.044 38.471 38.487 0.048 0.000 0.989 71 N HN 0.093 nan 8.380 nan 0.000 0.426 72 A N 0.473 122.975 122.820 -0.529 0.000 1.898 72 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 72 A C 2.250 179.279 177.584 -0.925 0.000 1.181 72 A CA 1.545 52.901 52.037 -1.135 0.000 0.620 72 A CB -0.684 17.008 19.000 -2.180 0.000 0.819 72 A HN 0.363 nan 8.150 nan 0.000 0.442 73 R N 0.022 119.973 120.500 -0.915 0.000 2.120 73 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 73 R C 1.861 177.897 176.300 -0.440 0.000 1.123 73 R CA 1.952 57.572 56.100 -0.801 0.000 0.975 73 R CB -0.335 29.256 30.300 -1.181 0.000 0.866 73 R HN 0.331 nan 8.270 nan 0.000 0.446 74 K N 0.311 120.513 120.400 -0.330 0.000 2.288 74 K HA -0.018 4.302 4.320 -0.001 0.000 0.201 74 K C 1.358 177.880 176.600 -0.130 0.000 1.048 74 K CA 1.371 57.552 56.287 -0.176 0.000 0.956 74 K CB 0.231 32.663 32.500 -0.112 0.000 0.746 74 K HN 0.386 nan 8.250 nan 0.000 0.461 75 Q N -0.465 119.248 119.800 -0.144 0.000 2.360 75 Q HA 0.181 4.521 4.340 -0.001 0.000 0.202 75 Q C -0.430 175.556 176.000 -0.023 0.000 0.915 75 Q CA 0.098 55.886 55.803 -0.026 0.000 0.943 75 Q CB 0.431 29.254 28.738 0.142 0.000 1.064 75 Q HN 0.181 nan 8.270 nan 0.000 0.511 76 L N 0.855 122.004 121.223 -0.122 0.000 2.354 76 L HA 0.478 4.818 4.340 -0.001 0.000 0.269 76 L C -2.308 174.505 176.870 -0.095 0.000 1.005 76 L CA -2.499 52.283 54.840 -0.097 0.000 0.819 76 L CB 1.351 43.302 42.059 -0.179 0.000 1.311 76 L HN -0.172 nan 8.230 nan 0.000 0.423 77 P HA 0.005 nan 4.420 nan 0.000 0.266 77 P C 0.093 177.350 177.300 -0.071 0.000 1.193 77 P CA -0.017 63.049 63.100 -0.056 0.000 0.770 77 P CB 0.546 32.221 31.700 -0.042 0.000 0.836 78 E N 1.292 121.456 120.200 -0.060 0.000 2.160 78 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 78 E C 1.087 177.655 176.600 -0.054 0.000 0.991 78 E CA 1.464 57.829 56.400 -0.058 0.000 0.810 78 E CB -0.273 29.402 29.700 -0.041 0.000 0.742 78 E HN 0.616 nan 8.360 nan 0.000 0.466 79 D N 0.483 120.853 120.400 -0.050 0.000 2.349 79 D HA -0.053 4.587 4.640 -0.001 0.000 0.224 79 D C 0.409 176.675 176.300 -0.058 0.000 1.029 79 D CA 0.191 54.163 54.000 -0.047 0.000 0.879 79 D CB -0.059 40.717 40.800 -0.041 0.000 0.906 79 D HN 0.163 nan 8.370 nan 0.000 0.528 80 I N 1.317 121.846 120.570 -0.069 0.000 2.312 80 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 80 I C 0.749 176.805 176.117 -0.102 0.000 1.031 80 I CA -0.844 60.406 61.300 -0.084 0.000 1.293 80 I CB 1.102 39.054 38.000 -0.081 0.000 1.403 80 I HN -0.215 nan 8.210 nan 0.000 0.484 81 R N 5.718 126.154 120.500 -0.106 0.000 2.543 81 R HA 0.465 4.805 4.340 -0.001 0.000 0.277 81 R C -1.288 174.954 176.300 -0.095 0.000 1.074 81 R CA -0.246 55.803 56.100 -0.085 0.000 1.076 81 R CB 0.925 31.174 30.300 -0.085 0.000 0.993 81 R HN 0.432 nan 8.270 nan 0.000 0.459 82 V N 5.686 125.564 119.914 -0.059 0.000 2.604 82 V HA 0.476 4.596 4.120 -0.001 0.000 0.305 82 V C -0.460 175.760 176.094 0.211 0.000 1.043 82 V CA -0.628 61.620 62.300 -0.086 0.000 0.888 82 V CB 1.730 33.298 31.823 -0.425 0.000 0.995 82 V HN 0.692 nan 8.190 nan 0.000 0.429 83 V N 1.056 121.135 119.914 0.274 0.000 3.007 83 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 83 V C -0.395 175.957 176.094 0.431 0.000 1.120 83 V CA -0.742 61.793 62.300 0.391 0.000 0.980 83 V CB 1.870 33.846 31.823 0.255 0.000 1.033 83 V HN 0.921 nan 8.190 nan 0.000 0.429 89 D N 0.049 120.660 120.400 0.353 0.000 2.623 89 D HA 0.254 4.894 4.640 -0.001 0.000 0.241 89 D C -0.949 175.619 176.300 0.448 0.000 1.241 89 D CA -0.196 54.078 54.000 0.457 0.000 0.788 89 D CB 1.601 42.880 40.800 0.798 0.000 1.413 89 D HN -0.019 nan 8.370 nan 0.000 0.429 90 S N 0.990 116.762 115.700 0.120 0.000 3.700 90 S HA 0.375 4.845 4.470 -0.001 0.000 0.192 90 S C -0.694 173.791 174.600 -0.192 0.000 1.430 90 S CA -0.785 57.365 58.200 -0.083 0.000 0.999 90 S CB -0.653 62.340 63.200 -0.345 0.000 1.411 90 S HN 0.364 nan 8.310 nan 0.000 0.491 91 W N 1.281 122.927 121.300 0.576 0.000 2.165 91 W HA 0.510 5.170 4.660 -0.000 0.000 0.288 91 W C -0.012 176.841 176.519 0.556 0.000 0.900 91 W CA -1.195 56.486 57.345 0.560 0.000 1.914 91 W CB 0.035 29.913 29.460 0.698 0.000 2.091 91 W HN 0.361 nan 8.180 nan 0.000 0.399 92 F N 0.777 120.916 119.950 0.316 0.000 2.451 92 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 92 F C 2.437 178.331 175.800 0.157 0.000 1.101 92 F CA 0.639 58.755 58.000 0.193 0.000 1.436 92 F CB -0.605 38.501 39.000 0.178 0.000 1.074 92 F HN 0.148 nan 8.300 nan 0.000 0.553 93 R N 0.786 121.500 120.500 0.357 0.000 2.241 93 R HA -0.117 4.223 4.340 -0.001 0.000 0.224 93 R C 1.086 177.513 176.300 0.211 0.000 1.101 93 R CA 1.667 57.886 56.100 0.199 0.000 0.995 93 R CB -0.504 29.889 30.300 0.155 0.000 0.870 93 R HN 0.093 nan 8.270 nan 0.000 0.463 94 D N -2.135 118.457 120.400 0.319 0.000 2.470 94 D HA 0.053 4.692 4.640 -0.001 0.000 0.238 94 D C 1.357 177.680 176.300 0.038 0.000 1.054 94 D CA 1.224 55.392 54.000 0.279 0.000 0.896 94 D CB 0.296 41.477 40.800 0.636 0.000 1.118 94 D HN 0.294 nan 8.370 nan 0.000 0.497 95 S N -0.210 115.409 115.700 -0.135 0.000 2.503 95 S HA 0.260 4.730 4.470 -0.001 0.000 0.215 95 S C 1.362 175.744 174.600 -0.363 0.000 1.003 95 S CA 0.010 57.879 58.200 -0.552 0.000 0.910 95 S CB 0.202 62.986 63.200 -0.694 0.000 0.790 95 S HN 0.125 nan 8.310 nan 0.000 0.514 96 G N 2.671 111.299 108.800 -0.287 0.000 2.588 96 G HA2 0.525 4.485 3.960 -0.001 0.000 0.278 96 G HA3 0.525 4.485 3.960 -0.001 0.000 0.278 96 G C -2.854 171.882 174.900 -0.274 0.000 1.307 96 G CA -1.550 43.304 45.100 -0.410 0.000 1.016 96 G HN 0.302 nan 8.290 nan 0.000 0.503 97 P HA 0.264 nan 4.420 nan 0.000 0.286 97 P C -0.626 176.425 177.300 -0.415 0.000 1.261 97 P CA -0.221 62.577 63.100 -0.504 0.000 0.821 97 P CB 1.479 32.663 31.700 -0.861 0.000 1.013 98 T N 3.462 117.879 114.554 -0.229 0.000 2.728 98 T HA 0.361 4.711 4.350 -0.001 0.000 0.296 98 T C 0.033 174.638 174.700 -0.159 0.000 0.940 98 T CA 0.124 62.222 62.100 -0.004 0.000 1.013 98 T CB -0.598 68.476 68.868 0.343 0.000 0.912 98 T HN 0.122 nan 8.240 nan 0.000 0.484 99 F N 3.831 123.788 119.950 0.012 0.000 2.389 99 F HA 0.559 5.085 4.527 -0.000 0.000 0.337 99 F C 0.862 176.649 175.800 -0.022 0.000 1.112 99 F CA -1.063 56.925 58.000 -0.021 0.000 1.192 99 F CB 0.701 39.702 39.000 0.001 0.000 1.185 99 F HN 0.410 nan 8.300 nan 0.000 0.552 100 I N 1.061 121.709 120.570 0.131 0.000 2.730 100 I HA 0.848 5.018 4.170 -0.001 0.000 0.298 100 I C -1.148 175.056 176.117 0.145 0.000 1.089 100 I CA -1.261 60.069 61.300 0.049 0.000 1.041 100 I CB 1.975 39.979 38.000 0.006 0.000 1.235 100 I HN 0.422 nan 8.210 nan 0.000 0.423 101 V N 2.289 122.199 119.914 -0.007 0.000 3.074 101 V HA 0.804 4.923 4.120 -0.001 0.000 0.314 101 V C -0.619 175.436 176.094 -0.064 0.000 1.117 101 V CA -0.780 61.549 62.300 0.048 0.000 1.014 101 V CB 2.012 33.761 31.823 -0.122 0.000 1.057 101 V HN 1.130 nan 8.190 nan 0.000 0.438 102 R N 0.905 121.369 120.500 -0.061 0.000 2.836 102 R HA 0.695 5.034 4.340 -0.001 0.000 0.269 102 R C -1.355 174.954 176.300 0.015 0.000 1.010 102 R CA -1.090 54.952 56.100 -0.097 0.000 0.930 102 R CB 1.868 31.900 30.300 -0.448 0.000 1.218 102 R HN 0.734 nan 8.270 nan 0.000 0.473 103 K N 2.280 122.717 120.400 0.062 0.000 2.234 103 K HA 0.353 4.673 4.320 -0.001 0.000 0.277 103 K C -0.675 175.927 176.600 0.004 0.000 1.038 103 K CA -0.603 55.712 56.287 0.048 0.000 0.888 103 K CB 2.159 34.700 32.500 0.067 0.000 1.091 103 K HN 0.691 nan 8.250 nan 0.000 0.467 113 R N 0.203 120.728 120.500 0.042 0.000 2.808 113 R HA 0.486 4.825 4.340 -0.001 0.000 0.272 113 R C -0.208 176.169 176.300 0.127 0.000 0.995 113 R CA -0.697 55.445 56.100 0.070 0.000 0.917 113 R CB 1.124 31.461 30.300 0.061 0.000 1.217 113 R HN 0.374 nan 8.270 nan 0.000 0.471 114 N N -0.067 118.707 118.700 0.124 0.000 2.203 114 N HA 0.296 5.036 4.740 -0.001 0.000 0.207 114 N C -0.302 175.354 175.510 0.243 0.000 1.130 114 N CA 0.037 53.168 53.050 0.134 0.000 0.861 114 N CB 1.069 39.593 38.487 0.062 0.000 1.005 114 N HN 0.316 nan 8.380 nan 0.000 0.507 115 I N 0.208 120.937 120.570 0.265 0.000 2.722 115 I HA 0.666 4.836 4.170 -0.001 0.000 0.295 115 I C -1.719 174.495 176.117 0.161 0.000 1.161 115 I CA -0.726 60.717 61.300 0.240 0.000 1.032 115 I CB 1.702 39.781 38.000 0.133 0.000 1.244 115 I HN -0.149 nan 8.210 nan 0.000 0.421 116 A N 4.154 127.020 122.820 0.076 0.000 2.532 116 A HA 0.938 5.258 4.320 -0.001 0.000 0.290 116 A C -0.908 176.709 177.584 0.056 0.000 1.143 116 A CA -0.428 51.590 52.037 -0.032 0.000 0.728 116 A CB 1.647 20.515 19.000 -0.221 0.000 1.317 116 A HN 0.858 nan 8.150 nan 0.000 0.414 117 G N -0.136 108.608 108.800 -0.093 0.000 2.513 117 G HA2 0.573 4.532 3.960 -0.001 0.000 0.317 117 G HA3 0.573 4.532 3.960 -0.001 0.000 0.317 117 G C -0.878 173.825 174.900 -0.328 0.000 1.277 117 G CA -0.508 44.360 45.100 -0.388 0.000 0.955 117 G HN 0.624 nan 8.290 nan 0.000 0.484 118 I N 1.611 121.928 120.570 -0.423 0.000 2.371 118 I HA 0.156 4.326 4.170 -0.001 0.000 0.290 118 I C -0.487 175.225 176.117 -0.676 0.000 1.028 118 I CA -0.362 60.607 61.300 -0.552 0.000 1.345 118 I CB 1.653 39.102 38.000 -0.919 0.000 1.407 118 I HN 0.331 nan 8.210 nan 0.000 0.501 119 D N 7.431 127.540 120.400 -0.485 0.000 2.485 119 D HA 0.226 4.866 4.640 -0.001 0.000 0.229 119 D C -0.910 175.255 176.300 -0.225 0.000 1.101 119 D CA -0.445 53.360 54.000 -0.325 0.000 0.906 119 D CB 0.353 41.032 40.800 -0.202 0.000 1.019 119 D HN 0.178 nan 8.370 nan 0.000 0.516 120 W N 2.021 123.301 121.300 -0.033 0.000 2.161 120 W HA 0.286 4.945 4.660 -0.001 0.000 0.344 120 W C 1.368 177.901 176.519 0.024 0.000 1.262 120 W CA -0.815 56.522 57.345 -0.013 0.000 1.270 120 W CB 0.260 29.685 29.460 -0.059 0.000 1.126 120 W HN 0.252 nan 8.180 nan 0.000 0.598 121 N N 0.805 119.681 118.700 0.292 0.000 2.482 121 N HA 0.223 4.963 4.740 -0.001 0.000 0.260 121 N C -1.455 174.187 175.510 0.221 0.000 1.236 121 N CA -0.478 52.700 53.050 0.215 0.000 0.938 121 N CB 0.481 39.066 38.487 0.163 0.000 1.128 121 N HN 0.341 nan 8.380 nan 0.000 0.448 122 F N 1.835 121.783 119.950 -0.003 0.000 2.556 122 F HA 0.344 4.870 4.527 -0.000 0.000 0.314 122 F C -0.377 175.264 175.800 -0.265 0.000 1.106 122 F CA -0.796 57.107 58.000 -0.161 0.000 0.911 122 F CB 1.212 40.130 39.000 -0.137 0.000 1.190 122 F HN 0.653 nan 8.300 nan 0.000 0.448 123 N N 3.835 121.743 118.700 -1.321 0.000 2.466 123 N HA 0.408 5.148 4.740 -0.001 0.000 0.272 123 N C -0.388 173.838 175.510 -2.140 0.000 1.455 123 N CA -0.091 52.083 53.050 -1.461 0.000 0.875 123 N CB 1.069 39.209 38.487 -0.578 0.000 1.372 123 N HN 0.916 nan 8.380 nan 0.000 0.492 124 A N 0.992 122.254 122.820 -2.596 0.000 2.667 124 A HA -0.194 4.126 4.320 -0.001 0.000 0.298 124 A C 0.578 177.605 177.584 -0.928 0.000 1.483 124 A CA 0.625 51.559 52.037 -1.838 0.000 0.738 124 A CB -2.557 15.648 19.000 -1.324 0.000 1.067 124 A HN 0.730 nan 8.150 nan 0.000 0.451 125 W N -3.274 117.489 121.300 -0.895 0.000 5.963 125 W HA -0.160 4.499 4.660 -0.001 0.000 0.400 125 W C 1.152 177.382 176.519 -0.482 0.000 1.530 125 W CA 1.051 58.065 57.345 -0.552 0.000 1.004 125 W CB -2.108 27.073 29.460 -0.466 0.000 2.706 125 W HN 2.289 nan 8.180 nan 0.000 1.495 126 G N -1.668 106.878 108.800 -0.425 0.000 4.025 126 G HA2 0.356 4.316 3.960 -0.001 0.000 0.195 126 G HA3 0.356 4.316 3.960 -0.001 0.000 0.195 126 G C 0.603 175.297 174.900 -0.344 0.000 1.546 126 G CA 1.091 46.011 45.100 -0.299 0.000 1.007 126 G HN 1.545 nan 8.290 nan 0.000 0.388 127 G N -0.325 108.176 108.800 -0.498 0.000 2.341 127 G HA2 0.390 4.350 3.960 -0.001 0.000 0.196 127 G HA3 0.390 4.350 3.960 -0.001 0.000 0.196 127 G C 1.212 176.128 174.900 0.027 0.000 1.231 127 G CA 1.599 46.492 45.100 -0.345 0.000 1.155 127 G HN 1.863 nan 8.290 nan 0.000 0.529 128 A N -0.247 122.716 122.820 0.238 0.000 1.884 128 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 128 A C 1.944 179.597 177.584 0.115 0.000 1.197 128 A CA 3.037 55.207 52.037 0.222 0.000 0.637 128 A CB -0.599 18.488 19.000 0.145 0.000 0.827 128 A HN 0.944 nan 8.150 nan 0.000 0.450 129 N N -1.718 117.013 118.700 0.052 0.000 2.250 129 N HA 0.170 4.910 4.740 -0.001 0.000 0.190 129 N C 0.069 175.574 175.510 -0.008 0.000 1.116 129 N CA 0.719 53.783 53.050 0.023 0.000 0.881 129 N CB 0.464 38.960 38.487 0.016 0.000 1.006 129 N HN 0.522 nan 8.380 nan 0.000 0.491 130 D N -1.206 119.170 120.400 -0.039 0.000 2.500 130 D HA 0.208 4.848 4.640 -0.001 0.000 0.217 130 D C 0.538 176.772 176.300 -0.110 0.000 1.159 130 D CA -0.070 53.887 54.000 -0.072 0.000 0.828 130 D CB 0.769 41.517 40.800 -0.086 0.000 1.039 130 D HN 0.126 nan 8.370 nan 0.000 0.512 131 G N -0.580 108.142 108.800 -0.131 0.000 2.477 131 G HA2 0.244 4.203 3.960 -0.001 0.000 0.304 131 G HA3 0.244 4.203 3.960 -0.001 0.000 0.304 131 G C 1.112 175.933 174.900 -0.131 0.000 1.175 131 G CA -0.535 44.440 45.100 -0.209 0.000 0.907 131 G HN 0.226 nan 8.290 nan 0.000 0.509 132 C N -0.890 118.314 119.300 -0.160 0.000 2.453 132 C HA 0.154 4.613 4.460 -0.001 0.000 0.277 132 C C 0.676 175.707 174.990 0.068 0.000 1.262 132 C CA 0.502 59.452 59.018 -0.113 0.000 1.718 132 C CB -1.574 26.036 27.740 -0.217 0.000 2.031 132 C HN 0.615 nan 8.230 nan 0.000 0.480 133 Y N -1.672 118.758 120.300 0.217 0.000 2.602 133 Y HA 0.456 5.006 4.550 -0.001 0.000 0.342 133 Y C 0.504 176.636 175.900 0.387 0.000 1.029 133 Y CA -1.128 57.130 58.100 0.264 0.000 1.080 133 Y CB 0.280 38.922 38.460 0.303 0.000 1.284 133 Y HN -0.112 nan 8.280 nan 0.000 0.485 134 N N -0.275 118.749 118.700 0.540 0.000 2.353 134 N HA -0.056 4.683 4.740 -0.001 0.000 0.185 134 N C -0.923 174.781 175.510 0.324 0.000 1.098 134 N CA 0.378 53.703 53.050 0.457 0.000 0.872 134 N CB 0.463 39.087 38.487 0.228 0.000 0.970 134 N HN 0.581 nan 8.380 nan 0.000 0.467 135 D N 0.026 120.705 120.400 0.464 0.000 2.542 135 D HA 0.099 4.738 4.640 -0.001 0.000 0.252 135 D C -0.809 175.808 176.300 0.529 0.000 1.222 135 D CA -0.775 53.341 54.000 0.194 0.000 0.895 135 D CB 0.433 41.267 40.800 0.057 0.000 1.207 135 D HN 0.200 nan 8.370 nan 0.000 0.558 136 W N 3.062 124.537 121.300 0.291 0.000 2.599 136 W HA 0.316 4.975 4.660 -0.001 0.000 0.396 136 W C 1.271 177.920 176.519 0.216 0.000 0.944 136 W CA -0.558 57.028 57.345 0.401 0.000 2.042 136 W CB -0.280 29.448 29.460 0.447 0.000 1.184 136 W HN 0.216 nan 8.180 nan 0.000 0.604 137 S N 1.070 116.772 115.700 0.004 0.000 2.374 137 S HA -0.319 4.151 4.470 -0.001 0.000 0.227 137 S C 1.568 176.231 174.600 0.104 0.000 1.037 137 S CA 2.429 60.603 58.200 -0.043 0.000 1.024 137 S CB -0.424 62.674 63.200 -0.170 0.000 0.861 137 S HN 0.619 nan 8.310 nan 0.000 0.456 138 H N -0.084 119.078 119.070 0.153 0.000 2.395 138 H HA 0.015 4.571 4.556 -0.001 0.000 0.299 138 H C 1.856 177.274 175.328 0.149 0.000 1.070 138 H CA 1.005 57.133 56.048 0.133 0.000 1.356 138 H CB -0.062 29.781 29.762 0.136 0.000 1.401 138 H HN 0.386 nan 8.280 nan 0.000 0.524 139 D N 0.824 121.437 120.400 0.354 0.000 2.182 139 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 139 D C 2.008 178.364 176.300 0.094 0.000 0.986 139 D CA 0.710 54.822 54.000 0.186 0.000 0.847 139 D CB -0.187 40.801 40.800 0.314 0.000 0.942 139 D HN 0.365 nan 8.370 nan 0.000 0.467 140 L N -0.071 121.307 121.223 0.259 0.000 2.265 140 L HA -0.090 4.250 4.340 -0.001 0.000 0.215 140 L C 1.992 178.911 176.870 0.082 0.000 1.117 140 L CA 0.543 55.508 54.840 0.208 0.000 0.782 140 L CB -0.087 42.122 42.059 0.249 0.000 0.914 140 L HN 0.054 nan 8.230 nan 0.000 0.441 141 L N -2.212 119.050 121.223 0.066 0.000 2.616 141 L HA 0.023 4.363 4.340 -0.001 0.000 0.229 141 L C 2.182 179.016 176.870 -0.059 0.000 1.110 141 L CA -0.299 54.547 54.840 0.011 0.000 0.884 141 L CB 0.108 42.192 42.059 0.042 0.000 1.115 141 L HN -0.045 nan 8.230 nan 0.000 0.481 142 V N -0.497 119.360 119.914 -0.095 0.000 2.392 142 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 142 V C 2.582 178.483 176.094 -0.321 0.000 1.059 142 V CA 2.085 64.257 62.300 -0.214 0.000 1.051 142 V CB -0.242 31.401 31.823 -0.300 0.000 0.658 142 V HN 0.392 nan 8.190 nan 0.000 0.455 143 S N -0.131 115.394 115.700 -0.291 0.000 2.355 143 S HA -0.198 4.271 4.470 -0.001 0.000 0.222 143 S C 2.084 176.509 174.600 -0.291 0.000 1.031 143 S CA 1.908 59.908 58.200 -0.333 0.000 0.993 143 S CB -0.260 62.779 63.200 -0.267 0.000 0.859 143 S HN 0.777 nan 8.310 nan 0.000 0.453 144 R N 1.165 121.547 120.500 -0.198 0.000 2.153 144 R HA 0.138 4.478 4.340 -0.001 0.000 0.218 144 R C 1.914 178.127 176.300 -0.144 0.000 1.072 144 R CA 1.186 57.191 56.100 -0.160 0.000 0.990 144 R CB -0.212 30.024 30.300 -0.107 0.000 0.889 144 R HN 0.182 nan 8.270 nan 0.000 0.452 145 K N 0.876 121.193 120.400 -0.139 0.000 2.057 145 K HA 0.004 4.323 4.320 -0.001 0.000 0.206 145 K C 2.069 178.582 176.600 -0.145 0.000 1.050 145 K CA 1.632 57.857 56.287 -0.104 0.000 0.935 145 K CB -0.137 32.321 32.500 -0.069 0.000 0.715 145 K HN 0.174 nan 8.250 nan 0.000 0.439 146 I N 1.254 121.655 120.570 -0.281 0.000 2.208 146 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 146 I C 2.206 178.128 176.117 -0.324 0.000 1.097 146 I CA 1.328 62.336 61.300 -0.485 0.000 1.363 146 I CB -0.303 37.194 38.000 -0.838 0.000 1.051 146 I HN 0.152 nan 8.210 nan 0.000 0.413 147 L N 0.430 121.499 121.223 -0.258 0.000 2.027 147 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 147 L C 2.930 179.755 176.870 -0.075 0.000 1.074 147 L CA 1.318 56.069 54.840 -0.147 0.000 0.745 147 L CB -0.797 41.146 42.059 -0.193 0.000 0.898 147 L HN 0.222 nan 8.230 nan 0.000 0.433 148 A N 0.244 123.016 122.820 -0.081 0.000 1.917 148 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 148 A C 2.227 179.809 177.584 -0.003 0.000 1.182 148 A CA 2.109 54.121 52.037 -0.042 0.000 0.633 148 A CB -0.849 18.123 19.000 -0.045 0.000 0.819 148 A HN 0.353 nan 8.150 nan 0.000 0.448 149 L N -0.492 120.740 121.223 0.015 0.000 1.989 149 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 149 L C 1.970 178.911 176.870 0.117 0.000 1.071 149 L CA 2.724 57.616 54.840 0.087 0.000 0.749 149 L CB -0.636 41.523 42.059 0.167 0.000 0.890 149 L HN 0.342 nan 8.230 nan 0.000 0.431 150 E N 0.081 120.361 120.200 0.133 0.000 2.511 150 E HA 0.009 4.358 4.350 -0.001 0.000 0.196 150 E C 0.391 177.042 176.600 0.084 0.000 1.066 150 E CA 0.163 56.654 56.400 0.151 0.000 0.871 150 E CB -0.054 29.776 29.700 0.217 0.000 0.863 150 E HN 0.375 nan 8.360 nan 0.000 0.520 151 R N -0.250 120.277 120.500 0.046 0.000 3.525 151 R HA -0.194 4.146 4.340 -0.001 0.000 0.276 151 R C -0.576 175.734 176.300 0.017 0.000 1.116 151 R CA 0.440 56.551 56.100 0.019 0.000 0.745 151 R CB -2.399 27.913 30.300 0.020 0.000 1.185 151 R HN 0.203 nan 8.270 nan 0.000 0.454 152 I N 0.940 121.524 120.570 0.024 0.000 2.385 152 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 152 I C -1.788 174.300 176.117 -0.049 0.000 0.988 152 I CA -2.407 58.911 61.300 0.030 0.000 1.265 152 I CB 1.394 39.473 38.000 0.132 0.000 1.388 152 I HN -0.214 nan 8.210 nan 0.000 0.480 153 P HA 0.191 nan 4.420 nan 0.000 0.271 153 P C -0.973 176.178 177.300 -0.248 0.000 1.218 153 P CA -0.404 62.582 63.100 -0.190 0.000 0.780 153 P CB 0.524 32.070 31.700 -0.257 0.000 0.901 154 R N 2.678 123.017 120.500 -0.269 0.000 2.338 154 R HA 0.418 4.758 4.340 -0.001 0.000 0.317 154 R C -1.101 175.024 176.300 -0.292 0.000 0.968 154 R CA -0.520 55.434 56.100 -0.244 0.000 0.849 154 R CB 0.282 30.474 30.300 -0.181 0.000 1.128 154 R HN 0.309 nan 8.270 nan 0.000 0.448 155 F N 3.567 123.406 119.950 -0.186 0.000 2.303 155 F HA 0.220 4.747 4.527 -0.001 0.000 0.368 155 F C 0.617 176.347 175.800 -0.116 0.000 1.105 155 F CA -0.230 57.703 58.000 -0.112 0.000 1.153 155 F CB 1.304 40.241 39.000 -0.105 0.000 1.362 155 F HN 0.425 nan 8.300 nan 0.000 0.511 156 Q N 3.101 122.937 119.800 0.059 0.000 2.340 156 Q HA 0.129 4.469 4.340 -0.001 0.000 0.249 156 Q C -1.027 174.976 176.000 0.005 0.000 0.957 156 Q CA -0.206 55.593 55.803 -0.007 0.000 0.882 156 Q CB 0.737 29.465 28.738 -0.017 0.000 1.235 156 Q HN 0.543 nan 8.270 nan 0.000 0.439 157 H N 1.603 120.602 119.070 -0.117 0.000 2.679 157 H HA 0.266 4.821 4.556 -0.001 0.000 0.360 157 H C -0.766 174.558 175.328 -0.007 0.000 1.105 157 H CA -0.284 55.677 56.048 -0.146 0.000 1.196 157 H CB 1.621 31.169 29.762 -0.357 0.000 1.636 157 H HN 0.892 nan 8.280 nan 0.000 0.531 161 L N 5.661 126.784 121.223 -0.168 0.000 2.582 161 L HA 0.695 5.035 4.340 -0.001 0.000 0.257 161 L C -1.659 174.995 176.870 -0.361 0.000 0.974 161 L CA -0.076 54.493 54.840 -0.451 0.000 0.851 161 L CB 2.344 43.741 42.059 -1.102 0.000 1.424 161 L HN 0.530 nan 8.230 nan 0.000 0.412 162 E N 1.038 121.035 120.200 -0.339 0.000 2.288 162 E HA 0.607 4.957 4.350 -0.001 0.000 0.268 162 E C 0.571 177.010 176.600 -0.268 0.000 0.885 162 E CA -0.021 56.299 56.400 -0.133 0.000 0.767 162 E CB 1.767 31.526 29.700 0.097 0.000 1.220 162 E HN 0.721 nan 8.360 nan 0.000 0.427 163 G N 1.359 110.098 108.800 -0.101 0.000 2.470 163 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 163 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 163 G C 1.207 176.001 174.900 -0.176 0.000 1.121 163 G CA 0.594 45.640 45.100 -0.090 0.000 0.766 163 G HN 0.613 nan 8.290 nan 0.000 0.553 164 G N 0.511 109.180 108.800 -0.219 0.000 2.625 164 G HA2 0.000 3.960 3.960 -0.001 0.000 0.214 164 G HA3 0.000 3.960 3.960 -0.001 0.000 0.214 164 G C 1.818 176.297 174.900 -0.701 0.000 1.132 164 G CA 1.329 46.229 45.100 -0.333 0.000 0.782 164 G HN 0.663 nan 8.290 nan 0.000 0.538 165 S N -0.337 114.898 115.700 -0.775 0.000 2.556 165 S HA 0.368 4.838 4.470 -0.001 0.000 0.216 165 S C 0.662 175.057 174.600 -0.341 0.000 0.970 165 S CA -0.489 57.378 58.200 -0.556 0.000 0.912 165 S CB -0.305 62.630 63.200 -0.442 0.000 0.790 165 S HN 0.461 nan 8.310 nan 0.000 0.504 166 I N -1.146 119.229 120.570 -0.326 0.000 2.647 166 I HA 0.679 4.848 4.170 -0.001 0.000 0.295 166 I C -0.987 175.030 176.117 -0.166 0.000 1.078 166 I CA -0.944 60.235 61.300 -0.203 0.000 1.048 166 I CB 1.657 39.560 38.000 -0.162 0.000 1.239 166 I HN -0.065 nan 8.210 nan 0.000 0.421 167 H N 3.763 122.842 119.070 0.015 0.000 2.821 167 H HA 0.820 5.375 4.556 -0.001 0.000 0.373 167 H C -1.072 174.429 175.328 0.288 0.000 1.165 167 H CA -0.539 55.577 56.048 0.114 0.000 1.154 167 H CB 2.761 32.537 29.762 0.022 0.000 1.765 167 H HN 0.674 nan 8.280 nan 0.000 0.549 168 V N -0.149 120.081 119.914 0.527 0.000 3.078 168 V HA 0.342 4.462 4.120 -0.001 0.000 0.311 168 V C 0.186 176.245 176.094 -0.058 0.000 1.138 168 V CA -0.947 61.537 62.300 0.306 0.000 1.007 168 V CB 2.271 34.155 31.823 0.102 0.000 1.045 168 V HN 0.813 nan 8.190 nan 0.000 0.432 169 D N 0.207 120.180 120.400 -0.712 0.000 2.369 169 D HA 0.272 4.912 4.640 -0.001 0.000 0.211 169 D C 1.404 177.502 176.300 -0.336 0.000 1.077 169 D CA 0.597 54.110 54.000 -0.812 0.000 0.842 169 D CB 0.460 40.413 40.800 -1.411 0.000 0.947 169 D HN 1.754 nan 8.370 nan 0.000 0.509 170 G N 0.516 109.172 108.800 -0.241 0.000 2.189 170 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 170 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 170 G C 0.447 175.280 174.900 -0.112 0.000 0.975 170 G CA 0.406 45.440 45.100 -0.110 0.000 0.644 170 G HN 0.479 nan 8.290 nan 0.000 0.537 171 E N -0.677 119.428 120.200 -0.159 0.000 2.995 171 E HA 0.441 4.791 4.350 -0.001 0.000 0.203 171 E C 1.336 177.846 176.600 -0.150 0.000 0.980 171 E CA 0.139 56.454 56.400 -0.142 0.000 1.172 171 E CB 0.376 30.014 29.700 -0.102 0.000 1.088 171 E HN 1.278 nan 8.360 nan 0.000 0.463 172 G N 1.195 109.905 108.800 -0.150 0.000 2.159 172 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.227 172 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.227 172 G C 0.300 175.098 174.900 -0.170 0.000 0.986 172 G CA 0.220 45.239 45.100 -0.135 0.000 0.651 172 G HN 0.220 nan 8.290 nan 0.000 0.523 173 T N 0.250 114.691 114.554 -0.190 0.000 2.841 173 T HA 0.526 4.875 4.350 -0.001 0.000 0.285 173 T C -0.171 174.490 174.700 -0.065 0.000 0.991 173 T CA -0.285 61.714 62.100 -0.168 0.000 0.966 173 T CB 2.073 70.912 68.868 -0.049 0.000 0.962 173 T HN 0.379 nan 8.240 nan 0.000 0.438 174 C N 3.854 123.024 119.300 -0.217 0.000 2.273 174 C HA 0.615 5.075 4.460 -0.001 0.000 0.328 174 C C 0.134 175.172 174.990 0.079 0.000 1.275 174 C CA -0.885 58.124 59.018 -0.016 0.000 1.704 174 C CB -0.351 27.357 27.740 -0.053 0.000 2.326 174 C HN 0.772 nan 8.230 nan 0.000 0.517 175 L N 6.572 127.873 121.223 0.131 0.000 2.275 175 L HA 0.809 5.149 4.340 -0.001 0.000 0.288 175 L C 0.071 176.864 176.870 -0.128 0.000 1.046 175 L CA 0.507 55.315 54.840 -0.053 0.000 0.805 175 L CB 0.918 42.801 42.059 -0.293 0.000 1.193 175 L HN 0.690 nan 8.230 nan 0.000 0.426 176 V N 0.961 120.716 119.914 -0.264 0.000 3.112 176 V HA 0.895 5.015 4.120 -0.001 0.000 0.310 176 V C -0.528 175.431 176.094 -0.224 0.000 1.364 176 V CA -0.179 61.919 62.300 -0.337 0.000 1.058 176 V CB 1.737 33.155 31.823 -0.674 0.000 1.079 176 V HN 0.868 nan 8.190 nan 0.000 0.463 177 T N -2.890 111.585 114.554 -0.131 0.000 2.900 177 T HA 0.572 4.921 4.350 -0.001 0.000 0.295 177 T C 0.306 175.137 174.700 0.219 0.000 1.044 177 T CA -0.191 61.946 62.100 0.062 0.000 0.995 177 T CB 2.167 71.066 68.868 0.052 0.000 1.072 177 T HN 0.806 nan 8.240 nan 0.000 0.473 178 E N 0.749 121.154 120.200 0.342 0.000 2.152 178 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 178 E C 1.720 178.401 176.600 0.136 0.000 0.983 178 E CA 0.703 57.287 56.400 0.307 0.000 0.818 178 E CB 0.108 29.896 29.700 0.148 0.000 0.758 178 E HN 0.870 nan 8.360 nan 0.000 0.467 179 E N 0.416 120.668 120.200 0.088 0.000 2.097 179 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 179 E C 1.877 178.496 176.600 0.031 0.000 1.000 179 E CA 1.491 57.914 56.400 0.039 0.000 0.804 179 E CB 0.075 29.788 29.700 0.021 0.000 0.740 179 E HN 0.260 nan 8.360 nan 0.000 0.454 180 C N -0.401 118.932 119.300 0.054 0.000 2.668 180 C HA 0.027 4.486 4.460 -0.001 0.000 0.283 180 C C 2.464 177.478 174.990 0.039 0.000 1.317 180 C CA -0.124 58.927 59.018 0.055 0.000 1.696 180 C CB -0.836 26.991 27.740 0.145 0.000 2.138 180 C HN 0.394 nan 8.230 nan 0.000 0.520 181 L N 0.727 121.987 121.223 0.062 0.000 2.217 181 L HA 0.055 4.395 4.340 -0.001 0.000 0.211 181 L C 2.012 178.931 176.870 0.082 0.000 1.107 181 L CA 1.527 56.400 54.840 0.055 0.000 0.783 181 L CB -0.562 41.525 42.059 0.047 0.000 0.919 181 L HN 0.337 nan 8.230 nan 0.000 0.442 182 L N -1.252 120.033 121.223 0.104 0.000 2.592 182 L HA 0.069 4.408 4.340 -0.001 0.000 0.227 182 L C 0.909 177.772 176.870 -0.013 0.000 1.127 182 L CA -0.199 54.651 54.840 0.016 0.000 0.884 182 L CB -0.417 41.629 42.059 -0.021 0.000 1.065 182 L HN 0.273 nan 8.230 nan 0.000 0.457 183 N N 2.118 120.814 118.700 -0.006 0.000 2.416 183 N HA -0.085 4.655 4.740 -0.001 0.000 0.246 183 N C 1.107 176.599 175.510 -0.030 0.000 1.260 183 N CA 0.244 53.280 53.050 -0.023 0.000 0.897 183 N CB 1.042 39.511 38.487 -0.030 0.000 1.110 183 N HN 0.269 nan 8.380 nan 0.000 0.439 184 K N 1.224 121.606 120.400 -0.029 0.000 2.362 184 K HA -0.127 4.193 4.320 -0.001 0.000 0.200 184 K C 0.628 177.213 176.600 -0.025 0.000 1.046 184 K CA 1.201 57.474 56.287 -0.023 0.000 0.952 184 K CB -0.133 32.354 32.500 -0.022 0.000 0.753 184 K HN 0.477 nan 8.250 nan 0.000 0.466 185 N N 0.282 118.957 118.700 -0.042 0.000 2.270 185 N HA 0.021 4.760 4.740 -0.001 0.000 0.198 185 N C 0.779 176.241 175.510 -0.079 0.000 1.117 185 N CA -0.154 52.860 53.050 -0.060 0.000 0.845 185 N CB 0.372 38.811 38.487 -0.079 0.000 0.980 185 N HN 0.077 nan 8.380 nan 0.000 0.486 186 R N 0.585 121.050 120.500 -0.058 0.000 1.850 186 R HA 0.292 4.632 4.340 -0.001 0.000 0.152 186 R C -0.213 176.081 176.300 -0.009 0.000 2.001 186 R CA 0.372 56.431 56.100 -0.068 0.000 1.578 186 R CB -0.876 29.378 30.300 -0.077 0.000 1.261 186 R HN 0.205 nan 8.270 nan 0.000 0.478 187 N N 2.235 120.930 118.700 -0.008 0.000 2.813 187 N HA 0.201 4.941 4.740 -0.001 0.000 0.282 187 N C -2.096 173.393 175.510 -0.036 0.000 1.748 187 N CA -0.715 52.350 53.050 0.025 0.000 0.860 187 N CB 1.502 39.925 38.487 -0.106 0.000 1.204 187 N HN 0.143 nan 8.380 nan 0.000 0.490 188 P HA -0.188 nan 4.420 nan 0.000 0.225 188 P C -0.034 177.289 177.300 0.039 0.000 1.148 188 P CA 1.230 64.350 63.100 0.034 0.000 0.779 188 P CB 0.035 31.763 31.700 0.048 0.000 0.780 192 K N 0.807 121.082 120.400 -0.209 0.000 1.991 192 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 192 K C 1.897 178.382 176.600 -0.191 0.000 1.049 192 K CA 2.001 58.101 56.287 -0.311 0.000 0.932 192 K CB -0.578 31.602 32.500 -0.532 0.000 0.717 192 K HN 0.734 nan 8.250 nan 0.000 0.441 193 E N 0.294 120.404 120.200 -0.150 0.000 2.130 193 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 193 E C 2.112 178.697 176.600 -0.026 0.000 0.998 193 E CA 1.478 57.836 56.400 -0.069 0.000 0.806 193 E CB 0.069 29.743 29.700 -0.043 0.000 0.738 193 E HN 0.419 nan 8.360 nan 0.000 0.459 194 Q N 0.058 119.836 119.800 -0.037 0.000 2.020 194 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 194 Q C 2.392 178.396 176.000 0.006 0.000 0.982 194 Q CA 1.618 57.416 55.803 -0.007 0.000 0.838 194 Q CB -0.112 28.607 28.738 -0.031 0.000 0.899 194 Q HN 0.400 nan 8.270 nan 0.000 0.423 195 I N 0.957 121.511 120.570 -0.027 0.000 2.264 195 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 195 I C 2.038 178.158 176.117 0.005 0.000 1.111 195 I CA 1.284 62.576 61.300 -0.014 0.000 1.382 195 I CB -0.233 37.767 38.000 -0.000 0.000 1.060 195 I HN 0.247 nan 8.210 nan 0.000 0.418 196 E N 0.268 120.439 120.200 -0.049 0.000 2.077 196 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 196 E C 2.017 178.750 176.600 0.223 0.000 0.989 196 E CA 1.308 57.617 56.400 -0.152 0.000 0.800 196 E CB -0.107 29.423 29.700 -0.284 0.000 0.746 196 E HN 0.366 nan 8.360 nan 0.000 0.452 197 E N 1.310 121.605 120.200 0.158 0.000 2.106 197 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 197 E C 1.817 178.560 176.600 0.237 0.000 0.984 197 E CA 1.137 57.653 56.400 0.193 0.000 0.806 197 E CB 0.028 29.809 29.700 0.136 0.000 0.750 197 E HN 0.109 nan 8.360 nan 0.000 0.458 198 E N 0.288 120.616 120.200 0.214 0.000 2.077 198 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 198 E C 2.197 179.011 176.600 0.357 0.000 0.989 198 E CA 0.969 57.540 56.400 0.286 0.000 0.800 198 E CB -0.297 29.490 29.700 0.146 0.000 0.746 198 E HN 0.394 nan 8.360 nan 0.000 0.452 199 L N 0.391 121.800 121.223 0.309 0.000 2.395 199 L HA -0.057 4.282 4.340 -0.001 0.000 0.218 199 L C 2.263 179.346 176.870 0.355 0.000 1.130 199 L CA 0.648 55.707 54.840 0.364 0.000 0.826 199 L CB -0.170 42.114 42.059 0.376 0.000 0.941 199 L HN 0.028 nan 8.230 nan 0.000 0.451 200 K N 0.324 120.934 120.400 0.350 0.000 2.103 200 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 200 K C 1.994 178.707 176.600 0.188 0.000 1.052 200 K CA 0.978 57.408 56.287 0.240 0.000 0.945 200 K CB 0.108 32.745 32.500 0.229 0.000 0.722 200 K HN 0.223 nan 8.250 nan 0.000 0.443 201 K N -0.657 119.887 120.400 0.241 0.000 2.243 201 K HA -0.049 4.271 4.320 -0.001 0.000 0.201 201 K C 1.441 178.022 176.600 -0.031 0.000 1.051 201 K CA 0.971 57.342 56.287 0.139 0.000 0.970 201 K CB 0.187 32.841 32.500 0.258 0.000 0.755 201 K HN 0.112 nan 8.250 nan 0.000 0.465 202 Y N -0.158 120.206 120.300 0.106 0.000 2.522 202 Y HA 0.141 4.690 4.550 -0.001 0.000 0.277 202 Y C 1.646 177.582 175.900 0.061 0.000 1.104 202 Y CA 0.398 58.517 58.100 0.032 0.000 1.260 202 Y CB 0.452 38.977 38.460 0.109 0.000 1.151 202 Y HN -0.130 nan 8.280 nan 0.000 0.539 203 L N -1.592 119.785 121.223 0.256 0.000 2.590 203 L HA 0.329 4.669 4.340 -0.001 0.000 0.227 203 L C 1.035 178.009 176.870 0.174 0.000 1.099 203 L CA 0.607 55.574 54.840 0.211 0.000 0.872 203 L CB -0.085 42.115 42.059 0.234 0.000 1.088 203 L HN 0.325 nan 8.230 nan 0.000 0.479 204 G N 2.030 110.915 108.800 0.142 0.000 2.289 204 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.280 204 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.280 204 G C -0.060 174.877 174.900 0.061 0.000 1.089 204 G CA 0.316 45.490 45.100 0.124 0.000 0.939 204 G HN 0.251 nan 8.290 nan 0.000 0.499 205 V N -3.763 116.160 119.914 0.016 0.000 3.019 205 V HA 0.903 5.022 4.120 -0.001 0.000 0.317 205 V C 0.618 176.643 176.094 -0.115 0.000 1.094 205 V CA -0.473 61.769 62.300 -0.097 0.000 1.000 205 V CB 1.962 33.648 31.823 -0.229 0.000 1.060 205 V HN 0.159 nan 8.190 nan 0.000 0.443 206 Q N 1.116 120.818 119.800 -0.163 0.000 2.391 206 Q HA 0.413 4.753 4.340 -0.001 0.000 0.243 206 Q C 0.363 176.298 176.000 -0.110 0.000 0.874 206 Q CA 0.679 56.428 55.803 -0.089 0.000 0.950 206 Q CB 1.037 29.749 28.738 -0.045 0.000 1.103 206 Q HN 1.015 nan 8.270 nan 0.000 0.544 207 S N -1.051 114.482 115.700 -0.279 0.000 2.625 207 S HA 0.736 5.205 4.470 -0.001 0.000 0.271 207 S C -1.154 173.201 174.600 -0.409 0.000 1.161 207 S CA -0.895 57.215 58.200 -0.150 0.000 0.820 207 S CB 1.077 64.303 63.200 0.043 0.000 1.137 207 S HN 0.061 nan 8.310 nan 0.000 0.470 208 F N -0.035 119.991 119.950 0.127 0.000 2.618 208 F HA 0.723 5.250 4.527 -0.001 0.000 0.332 208 F C -0.292 175.579 175.800 0.118 0.000 1.061 208 F CA -1.137 56.909 58.000 0.077 0.000 0.974 208 F CB 1.315 40.324 39.000 0.014 0.000 1.310 208 F HN 0.407 nan 8.300 nan 0.000 0.491 209 I N 1.135 121.853 120.570 0.246 0.000 2.595 209 I HA 0.143 4.312 4.170 -0.001 0.000 0.276 209 I C -1.713 174.495 176.117 0.152 0.000 1.109 209 I CA -0.288 61.134 61.300 0.204 0.000 1.084 209 I CB 0.882 38.959 38.000 0.127 0.000 1.206 209 I HN 0.464 nan 8.210 nan 0.000 0.486 210 W N 6.684 128.050 121.300 0.109 0.000 2.311 210 W HA 0.397 5.057 4.660 -0.000 0.000 0.310 210 W C -0.171 176.367 176.519 0.031 0.000 1.274 210 W CA -0.191 57.188 57.345 0.056 0.000 1.215 210 W CB 0.667 30.135 29.460 0.014 0.000 1.227 210 W HN 0.185 nan 8.180 nan 0.000 0.523 211 L N 6.910 128.252 121.223 0.198 0.000 2.265 211 L HA 0.184 4.524 4.340 -0.001 0.000 0.288 211 L C -1.318 175.640 176.870 0.147 0.000 1.058 211 L CA -1.767 53.148 54.840 0.124 0.000 0.809 211 L CB 1.329 43.420 42.059 0.053 0.000 1.179 211 L HN 0.223 nan 8.230 nan 0.000 0.429 212 P HA -0.066 nan 4.420 nan 0.000 0.218 212 P C -0.147 177.194 177.300 0.069 0.000 1.148 212 P CA 1.354 64.508 63.100 0.089 0.000 0.822 212 P CB 0.296 32.023 31.700 0.046 0.000 0.784 213 R N -1.420 119.109 120.500 0.049 0.000 2.651 213 R HA 0.537 4.877 4.340 -0.001 0.000 0.278 213 R C 0.419 176.734 176.300 0.024 0.000 1.010 213 R CA -0.678 55.441 56.100 0.032 0.000 0.896 213 R CB 1.938 32.248 30.300 0.016 0.000 1.211 213 R HN -0.023 nan 8.270 nan 0.000 0.456 214 G N 1.384 110.195 108.800 0.019 0.000 2.489 214 G HA2 0.282 4.242 3.960 -0.001 0.000 0.271 214 G HA3 0.282 4.242 3.960 -0.001 0.000 0.271 214 G C -0.516 174.387 174.900 0.006 0.000 1.427 214 G CA -0.452 44.655 45.100 0.011 0.000 1.057 214 G HN 0.344 nan 8.290 nan 0.000 0.532 215 L N -1.674 119.546 121.223 -0.006 0.000 2.468 215 L HA 0.478 4.817 4.340 -0.001 0.000 0.254 215 L C -0.270 176.609 176.870 0.015 0.000 1.171 215 L CA -0.757 54.083 54.840 0.000 0.000 0.809 215 L CB 0.997 43.039 42.059 -0.027 0.000 1.155 215 L HN 0.472 nan 8.230 nan 0.000 0.473 216 Y N 1.701 121.943 120.300 -0.095 0.000 2.319 216 Y HA 0.482 5.031 4.550 -0.001 0.000 0.328 216 Y C 0.926 176.752 175.900 -0.123 0.000 1.133 216 Y CA 0.012 58.052 58.100 -0.099 0.000 1.265 216 Y CB 0.999 39.405 38.460 -0.091 0.000 1.218 216 Y HN 0.746 nan 8.280 nan 0.000 0.508 217 G N 4.036 112.331 108.800 -0.842 0.000 2.157 217 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.239 217 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.239 217 G C -0.072 174.575 174.900 -0.421 0.000 0.982 217 G CA 0.141 44.811 45.100 -0.716 0.000 0.650 217 G HN 0.668 nan 8.290 nan 0.000 0.527 218 D N 0.977 121.181 120.400 -0.328 0.000 3.060 218 D HA 0.320 4.960 4.640 -0.001 0.000 0.245 218 D C 1.471 177.596 176.300 -0.292 0.000 1.274 218 D CA -0.213 53.610 54.000 -0.296 0.000 0.864 218 D CB 0.367 41.031 40.800 -0.226 0.000 1.073 218 D HN 0.262 nan 8.370 nan 0.000 0.473 219 E N 0.354 120.377 120.200 -0.295 0.000 2.516 219 E HA -0.079 4.271 4.350 -0.001 0.000 0.199 219 E C 0.555 176.986 176.600 -0.283 0.000 1.069 219 E CA 0.491 56.742 56.400 -0.248 0.000 0.876 219 E CB 0.390 29.959 29.700 -0.218 0.000 0.843 219 E HN 0.468 nan 8.360 nan 0.000 0.530 220 D N -0.575 119.599 120.400 -0.377 0.000 2.262 220 D HA -0.054 4.586 4.640 -0.001 0.000 0.212 220 D C 1.757 177.734 176.300 -0.538 0.000 0.964 220 D CA 1.174 54.891 54.000 -0.473 0.000 0.875 220 D CB 0.196 40.617 40.800 -0.632 0.000 0.996 220 D HN 0.198 nan 8.370 nan 0.000 0.497 221 T N -2.135 112.066 114.554 -0.588 0.000 3.069 221 T HA 0.085 4.435 4.350 -0.001 0.000 0.252 221 T C 0.596 175.085 174.700 -0.350 0.000 1.053 221 T CA -0.265 61.471 62.100 -0.607 0.000 0.964 221 T CB 0.147 68.307 68.868 -1.179 0.000 1.005 221 T HN -0.074 nan 8.240 nan 0.000 0.532 222 N N 1.312 119.860 118.700 -0.254 0.000 2.776 222 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 222 N C 0.654 176.094 175.510 -0.117 0.000 1.112 222 N CA 0.893 53.854 53.050 -0.148 0.000 0.733 222 N CB -1.688 36.747 38.487 -0.086 0.000 1.097 222 N HN 1.131 nan 8.380 nan 0.000 0.558 223 G N 0.541 109.239 108.800 -0.169 0.000 2.452 223 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.275 223 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.275 223 G C 0.036 174.945 174.900 0.015 0.000 1.131 223 G CA 0.089 45.137 45.100 -0.087 0.000 1.031 223 G HN 0.622 nan 8.290 nan 0.000 0.511 224 H N -0.741 118.286 119.070 -0.072 0.000 2.983 224 H HA 0.117 4.672 4.556 -0.001 0.000 0.361 224 H C 1.781 177.082 175.328 -0.044 0.000 1.145 224 H CA 0.364 56.382 56.048 -0.051 0.000 1.404 224 H CB 0.540 30.280 29.762 -0.037 0.000 1.356 224 H HN 0.304 nan 8.280 nan 0.000 0.612 225 I N 1.414 122.008 120.570 0.041 0.000 2.252 225 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 225 I C 1.781 177.931 176.117 0.055 0.000 1.102 225 I CA 1.480 62.788 61.300 0.013 0.000 1.385 225 I CB -0.481 37.495 38.000 -0.040 0.000 1.064 225 I HN 0.699 nan 8.210 nan 0.000 0.414 226 D N -0.367 120.030 120.400 -0.004 0.000 2.403 226 D HA -0.142 4.498 4.640 -0.001 0.000 0.227 226 D C 0.756 177.089 176.300 0.055 0.000 0.995 226 D CA 0.432 54.454 54.000 0.037 0.000 0.928 226 D CB -0.863 39.854 40.800 -0.137 0.000 0.887 226 D HN 0.378 nan 8.370 nan 0.000 0.529 230 C N 2.921 122.102 119.300 -0.199 0.000 3.213 230 C HA 0.756 5.215 4.460 -0.001 0.000 0.319 230 C C -0.571 174.247 174.990 -0.286 0.000 1.386 230 C CA -0.861 57.865 59.018 -0.487 0.000 1.494 230 C CB 0.850 27.987 27.740 -1.005 0.000 1.905 230 C HN 0.824 nan 8.230 nan 0.000 0.456 231 F N 0.762 120.676 119.950 -0.060 0.000 2.456 231 F HA 0.443 4.970 4.527 -0.001 0.000 0.358 231 F C 1.286 177.255 175.800 0.282 0.000 1.095 231 F CA 0.095 58.187 58.000 0.154 0.000 1.216 231 F CB 0.801 39.987 39.000 0.310 0.000 1.125 231 F HN 0.825 nan 8.300 nan 0.000 0.549 232 A N 4.551 127.521 122.820 0.251 0.000 2.238 232 A HA 0.314 4.633 4.320 -0.001 0.000 0.210 232 A C 0.557 177.818 177.584 -0.538 0.000 1.179 232 A CA 0.219 52.235 52.037 -0.035 0.000 0.827 232 A CB -0.223 18.619 19.000 -0.263 0.000 0.856 232 A HN 0.888 nan 8.150 nan 0.000 0.488 233 R N -3.789 116.423 120.500 -0.480 0.000 3.357 233 R HA 0.160 4.500 4.340 -0.001 0.000 0.278 233 R C -3.579 172.696 176.300 -0.041 0.000 0.931 233 R CA -1.338 54.335 56.100 -0.712 0.000 0.810 233 R CB -0.756 29.194 30.300 -0.583 0.000 1.402 233 R HN -0.116 nan 8.270 nan 0.000 0.524 234 P HA 0.120 nan 4.420 nan 0.000 0.268 234 P C 0.577 177.901 177.300 0.041 0.000 1.204 234 P CA 1.486 64.621 63.100 0.060 0.000 0.768 234 P CB 0.667 32.395 31.700 0.046 0.000 0.842 235 G N 1.010 109.861 108.800 0.085 0.000 2.168 235 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.257 235 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.257 235 G C -0.133 174.812 174.900 0.075 0.000 0.997 235 G CA 0.131 45.282 45.100 0.084 0.000 0.708 235 G HN 0.565 nan 8.290 nan 0.000 0.520 236 V N -0.313 119.666 119.914 0.107 0.000 2.808 236 V HA 0.758 4.878 4.120 -0.001 0.000 0.308 236 V C 0.061 176.211 176.094 0.094 0.000 1.099 236 V CA -0.324 61.995 62.300 0.031 0.000 0.920 236 V CB 2.179 33.953 31.823 -0.082 0.000 1.014 236 V HN 1.271 nan 8.190 nan 0.000 0.425 237 V N 2.487 122.421 119.914 0.034 0.000 2.841 237 V HA 0.739 4.859 4.120 -0.001 0.000 0.310 237 V C -0.997 175.098 176.094 0.001 0.000 1.090 237 V CA -0.891 61.416 62.300 0.013 0.000 0.930 237 V CB 1.992 33.784 31.823 -0.053 0.000 1.014 237 V HN 0.660 nan 8.190 nan 0.000 0.425 238 L N 4.182 125.431 121.223 0.044 0.000 2.289 238 L HA 0.670 5.009 4.340 -0.001 0.000 0.285 238 L C -0.586 176.333 176.870 0.082 0.000 1.049 238 L CA -0.494 54.398 54.840 0.086 0.000 0.804 238 L CB 1.572 43.759 42.059 0.214 0.000 1.195 238 L HN 0.671 nan 8.230 nan 0.000 0.428 239 L N 2.358 123.634 121.223 0.089 0.000 2.381 239 L HA 0.492 4.832 4.340 -0.001 0.000 0.274 239 L C -0.086 176.893 176.870 0.182 0.000 0.988 239 L CA 0.028 54.936 54.840 0.113 0.000 0.824 239 L CB 2.005 44.126 42.059 0.104 0.000 1.263 239 L HN 0.501 nan 8.230 nan 0.000 0.410 240 S N 4.565 120.367 115.700 0.171 0.000 2.558 240 S HA 0.251 4.721 4.470 -0.001 0.000 0.288 240 S C -0.949 173.773 174.600 0.203 0.000 1.318 240 S CA 0.001 58.312 58.200 0.185 0.000 1.056 240 S CB 0.130 63.401 63.200 0.119 0.000 0.853 240 S HN 0.659 nan 8.310 nan 0.000 0.505 241 W N 1.515 122.762 121.300 -0.088 0.000 3.479 241 W HA 0.413 5.072 4.660 -0.001 0.000 0.304 241 W C -1.190 175.143 176.519 -0.309 0.000 1.243 241 W CA -0.444 56.744 57.345 -0.261 0.000 1.202 241 W CB 1.832 31.015 29.460 -0.462 0.000 1.346 241 W HN 0.619 nan 8.180 nan 0.000 0.539 242 T N 2.556 116.627 114.554 -0.805 0.000 2.909 242 T HA 0.236 4.585 4.350 -0.001 0.000 0.299 242 T C -0.129 174.340 174.700 -0.385 0.000 1.073 242 T CA -0.268 61.628 62.100 -0.340 0.000 0.999 242 T CB 1.624 70.429 68.868 -0.104 0.000 1.098 242 T HN 0.386 nan 8.240 nan 0.000 0.477 243 D N 1.540 122.005 120.400 0.108 0.000 2.350 243 D HA 0.097 4.736 4.640 -0.001 0.000 0.213 243 D C 0.057 176.377 176.300 0.033 0.000 1.031 243 D CA 0.162 54.314 54.000 0.252 0.000 0.861 243 D CB 0.286 41.336 40.800 0.416 0.000 0.926 243 D HN 0.549 nan 8.370 nan 0.000 0.520 244 D N 1.447 121.840 120.400 -0.012 0.000 2.348 244 D HA -0.023 4.616 4.640 -0.001 0.000 0.259 244 D C 0.914 177.006 176.300 -0.347 0.000 1.296 244 D CA 0.171 54.098 54.000 -0.121 0.000 0.931 244 D CB 0.539 41.315 40.800 -0.040 0.000 1.067 244 D HN 0.125 nan 8.370 nan 0.000 0.503 245 E N 1.307 121.136 120.200 -0.619 0.000 2.409 245 E HA -0.111 4.239 4.350 -0.001 0.000 0.198 245 E C 1.499 177.852 176.600 -0.413 0.000 1.024 245 E CA 0.795 56.612 56.400 -0.972 0.000 0.861 245 E CB 0.097 29.266 29.700 -0.885 0.000 0.788 245 E HN 0.554 nan 8.360 nan 0.000 0.521 246 T N -1.373 113.035 114.554 -0.244 0.000 3.100 246 T HA -0.053 4.296 4.350 -0.001 0.000 0.253 246 T C 0.652 175.280 174.700 -0.120 0.000 1.118 246 T CA -0.223 61.790 62.100 -0.145 0.000 1.058 246 T CB 0.113 68.922 68.868 -0.100 0.000 0.953 246 T HN -0.131 nan 8.240 nan 0.000 0.515 247 D N 2.570 122.899 120.400 -0.118 0.000 2.351 247 D HA 0.200 4.839 4.640 -0.001 0.000 0.251 247 D C -1.723 174.478 176.300 -0.165 0.000 1.137 247 D CA -2.404 51.532 54.000 -0.106 0.000 0.879 247 D CB 1.831 42.590 40.800 -0.067 0.000 1.181 247 D HN -0.006 nan 8.370 nan 0.000 0.448 248 P HA -0.136 nan 4.420 nan 0.000 0.222 248 P C 0.982 178.044 177.300 -0.396 0.000 1.147 248 P CA 0.887 63.676 63.100 -0.517 0.000 0.790 248 P CB 0.303 31.309 31.700 -1.158 0.000 0.780 249 Q N -1.161 118.487 119.800 -0.253 0.000 2.172 249 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 249 Q C 1.929 177.827 176.000 -0.171 0.000 0.964 249 Q CA 1.351 57.081 55.803 -0.122 0.000 0.855 249 Q CB -1.339 27.366 28.738 -0.055 0.000 0.918 249 Q HN 0.218 nan 8.270 nan 0.000 0.444 250 Y N 1.833 121.958 120.300 -0.292 0.000 2.114 250 Y HA -0.318 4.232 4.550 -0.001 0.000 0.282 250 Y C 1.983 177.696 175.900 -0.312 0.000 1.165 250 Y CA 2.664 60.544 58.100 -0.367 0.000 1.148 250 Y CB -0.318 37.967 38.460 -0.290 0.000 0.972 250 Y HN 0.496 nan 8.280 nan 0.000 0.504 251 E N -0.327 119.793 120.200 -0.133 0.000 2.153 251 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 251 E C 2.208 178.684 176.600 -0.206 0.000 0.988 251 E CA 1.271 57.566 56.400 -0.176 0.000 0.811 251 E CB -0.397 29.270 29.700 -0.055 0.000 0.746 251 E HN 0.472 nan 8.360 nan 0.000 0.466 252 R N 0.719 121.114 120.500 -0.175 0.000 2.066 252 R HA -0.012 4.328 4.340 -0.001 0.000 0.232 252 R C 2.624 178.828 176.300 -0.159 0.000 1.131 252 R CA 1.620 57.648 56.100 -0.121 0.000 0.955 252 R CB -0.162 30.098 30.300 -0.066 0.000 0.851 252 R HN 0.116 nan 8.270 nan 0.000 0.432 253 S N 0.209 115.738 115.700 -0.285 0.000 2.368 253 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 253 S C 2.068 176.528 174.600 -0.232 0.000 1.030 253 S CA 1.144 59.168 58.200 -0.294 0.000 0.999 253 S CB -0.100 62.711 63.200 -0.648 0.000 0.844 253 S HN 0.065 nan 8.310 nan 0.000 0.459 254 V N 1.844 121.473 119.914 -0.474 0.000 2.343 254 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 254 V C 2.486 178.531 176.094 -0.083 0.000 1.051 254 V CA 1.931 64.080 62.300 -0.251 0.000 1.036 254 V CB -0.578 30.989 31.823 -0.426 0.000 0.654 254 V HN 0.551 nan 8.190 nan 0.000 0.451 255 E N 0.335 120.473 120.200 -0.104 0.000 2.077 255 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 255 E C 2.252 178.853 176.600 0.001 0.000 0.989 255 E CA 1.346 57.724 56.400 -0.038 0.000 0.800 255 E CB -0.216 29.461 29.700 -0.039 0.000 0.746 255 E HN 0.550 nan 8.360 nan 0.000 0.452 256 A N 1.382 124.203 122.820 0.002 0.000 1.873 256 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 256 A C 2.194 179.811 177.584 0.056 0.000 1.193 256 A CA 1.620 53.678 52.037 0.035 0.000 0.629 256 A CB -0.873 18.151 19.000 0.041 0.000 0.826 256 A HN 0.411 nan 8.150 nan 0.000 0.447 257 L N -0.164 121.116 121.223 0.096 0.000 2.079 257 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 257 L C 2.607 179.505 176.870 0.048 0.000 1.081 257 L CA 2.583 57.474 54.840 0.085 0.000 0.752 257 L CB -0.724 41.419 42.059 0.139 0.000 0.896 257 L HN 0.380 nan 8.230 nan 0.000 0.433 258 S N -1.436 114.290 115.700 0.043 0.000 2.348 258 S HA -0.165 4.305 4.470 -0.001 0.000 0.221 258 S C 1.976 176.597 174.600 0.035 0.000 1.033 258 S CA 1.595 59.815 58.200 0.032 0.000 1.010 258 S CB -0.443 62.772 63.200 0.024 0.000 0.891 258 S HN 0.313 nan 8.310 nan 0.000 0.442 259 V N 2.141 122.078 119.914 0.040 0.000 2.343 259 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 259 V C 2.406 178.532 176.094 0.054 0.000 1.051 259 V CA 1.834 64.165 62.300 0.052 0.000 1.036 259 V CB -0.704 31.158 31.823 0.064 0.000 0.654 259 V HN 0.471 nan 8.190 nan 0.000 0.451 260 L N 0.760 122.009 121.223 0.043 0.000 2.083 260 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 260 L C 2.669 179.560 176.870 0.036 0.000 1.083 260 L CA 1.899 56.761 54.840 0.037 0.000 0.752 260 L CB -0.691 41.380 42.059 0.020 0.000 0.899 260 L HN 0.566 nan 8.230 nan 0.000 0.433 261 S N -0.950 114.767 115.700 0.028 0.000 2.474 261 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 261 S C 1.318 175.936 174.600 0.030 0.000 0.997 261 S CA 0.828 59.041 58.200 0.023 0.000 0.949 261 S CB -0.267 62.943 63.200 0.016 0.000 0.766 261 S HN 0.449 nan 8.310 nan 0.000 0.517 262 N N 1.106 119.829 118.700 0.039 0.000 2.275 262 N HA 0.299 5.038 4.740 -0.001 0.000 0.236 262 N C -0.946 174.597 175.510 0.056 0.000 1.154 262 N CA 0.009 53.085 53.050 0.043 0.000 0.866 262 N CB 1.111 39.622 38.487 0.041 0.000 1.093 262 N HN 0.264 nan 8.380 nan 0.000 0.515 263 S N 0.628 116.365 115.700 0.061 0.000 2.537 263 S HA 0.590 5.060 4.470 -0.001 0.000 0.301 263 S C -0.320 174.325 174.600 0.075 0.000 1.092 263 S CA -0.537 57.711 58.200 0.080 0.000 1.048 263 S CB 1.989 65.244 63.200 0.092 0.000 1.053 263 S HN -0.007 nan 8.310 nan 0.000 0.501 264 I N 2.958 123.578 120.570 0.084 0.000 2.545 264 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 264 I C -0.238 175.930 176.117 0.086 0.000 1.040 264 I CA -0.957 60.387 61.300 0.073 0.000 1.068 264 I CB 1.951 39.986 38.000 0.059 0.000 1.251 264 I HN 0.695 nan 8.210 nan 0.000 0.424 265 D N 4.670 125.119 120.400 0.081 0.000 2.447 265 D HA 0.285 4.925 4.640 -0.001 0.000 0.265 265 D C 1.065 177.386 176.300 0.035 0.000 1.250 265 D CA -0.357 53.690 54.000 0.078 0.000 1.046 265 D CB 0.677 41.531 40.800 0.090 0.000 1.095 265 D HN 0.496 nan 8.370 nan 0.000 0.555 266 A N -0.519 122.301 122.820 -0.001 0.000 1.972 266 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 266 A C 1.747 179.321 177.584 -0.018 0.000 1.169 266 A CA 0.983 53.006 52.037 -0.024 0.000 0.635 266 A CB -0.457 18.500 19.000 -0.072 0.000 0.810 266 A HN 0.373 nan 8.150 nan 0.000 0.446 267 R N -0.434 120.055 120.500 -0.019 0.000 2.788 267 R HA 0.185 4.524 4.340 -0.001 0.000 0.264 267 R C 0.923 177.223 176.300 0.000 0.000 1.267 267 R CA 0.395 56.485 56.100 -0.015 0.000 1.213 267 R CB -1.223 29.063 30.300 -0.023 0.000 1.256 267 R HN 0.710 nan 8.270 nan 0.000 0.556 268 G N 2.038 110.845 108.800 0.011 0.000 2.323 268 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.292 268 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.292 268 G C -0.196 174.716 174.900 0.020 0.000 1.040 268 G CA 0.302 45.413 45.100 0.018 0.000 0.942 268 G HN 0.371 nan 8.290 nan 0.000 0.506 269 R N -0.603 119.912 120.500 0.026 0.000 2.637 269 R HA 0.596 4.936 4.340 -0.001 0.000 0.291 269 R C 0.392 176.716 176.300 0.040 0.000 0.963 269 R CA -1.017 55.100 56.100 0.028 0.000 0.901 269 R CB 1.804 32.118 30.300 0.023 0.000 1.160 269 R HN 0.176 nan 8.270 nan 0.000 0.457 270 K N 1.281 121.701 120.400 0.033 0.000 2.149 270 K HA 0.245 4.564 4.320 -0.001 0.000 0.245 270 K C 0.026 176.652 176.600 0.043 0.000 1.024 270 K CA -0.259 56.050 56.287 0.036 0.000 0.899 270 K CB 0.502 33.016 32.500 0.022 0.000 1.038 270 K HN 0.283 nan 8.250 nan 0.000 0.496 271 I N 2.089 122.685 120.570 0.044 0.000 2.354 271 I HA 0.115 4.285 4.170 -0.001 0.000 0.292 271 I C 0.174 176.302 176.117 0.017 0.000 0.989 271 I CA -0.312 61.018 61.300 0.049 0.000 1.188 271 I CB 1.320 39.356 38.000 0.061 0.000 1.342 271 I HN 0.621 nan 8.210 nan 0.000 0.457 272 Q N 5.477 125.282 119.800 0.009 0.000 2.267 272 Q HA 0.489 4.829 4.340 -0.001 0.000 0.255 272 Q C -1.581 174.401 176.000 -0.029 0.000 0.923 272 Q CA -0.361 55.429 55.803 -0.021 0.000 0.925 272 Q CB 1.454 30.172 28.738 -0.033 0.000 1.195 272 Q HN 0.499 nan 8.270 nan 0.000 0.417 273 V N 6.226 126.110 119.914 -0.051 0.000 2.495 273 V HA 0.462 4.582 4.120 -0.001 0.000 0.298 273 V C -0.248 175.790 176.094 -0.094 0.000 1.031 273 V CA -0.651 61.610 62.300 -0.064 0.000 0.871 273 V CB 1.643 33.423 31.823 -0.071 0.000 0.988 273 V HN 0.745 nan 8.190 nan 0.000 0.432 274 I N 4.291 124.813 120.570 -0.079 0.000 2.378 274 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 274 I C 0.054 176.133 176.117 -0.064 0.000 0.992 274 I CA -0.698 60.553 61.300 -0.082 0.000 1.154 274 I CB 1.724 39.679 38.000 -0.075 0.000 1.315 274 I HN 0.486 nan 8.210 nan 0.000 0.448 275 K N 5.506 125.844 120.400 -0.103 0.000 2.276 275 K HA 0.430 4.750 4.320 -0.001 0.000 0.283 275 K C -0.962 175.717 176.600 0.131 0.000 1.044 275 K CA -0.604 55.633 56.287 -0.085 0.000 0.944 275 K CB 1.332 33.586 32.500 -0.410 0.000 1.012 275 K HN 0.259 nan 8.250 nan 0.000 0.472 276 L N 4.941 126.289 121.223 0.208 0.000 2.324 276 L HA 0.281 4.621 4.340 -0.001 0.000 0.274 276 L C -1.412 175.698 176.870 0.399 0.000 1.012 276 L CA -0.443 54.572 54.840 0.292 0.000 0.859 276 L CB 0.330 42.555 42.059 0.277 0.000 1.224 276 L HN 0.483 nan 8.230 nan 0.000 0.429 277 Y N 5.194 125.646 120.300 0.254 0.000 2.465 277 Y HA 0.231 4.781 4.550 -0.001 0.000 0.331 277 Y C 1.270 177.416 175.900 0.409 0.000 1.102 277 Y CA -0.387 57.904 58.100 0.319 0.000 1.358 277 Y CB 0.517 39.128 38.460 0.252 0.000 1.213 277 Y HN 0.575 nan 8.280 nan 0.000 0.525 278 I N 3.655 124.477 120.570 0.421 0.000 3.494 278 I HA 0.215 4.384 4.170 -0.001 0.000 0.266 278 I C -2.307 174.044 176.117 0.389 0.000 1.264 278 I CA -2.079 59.422 61.300 0.336 0.000 1.230 278 I CB 0.014 38.073 38.000 0.098 0.000 1.420 278 I HN 0.285 nan 8.210 nan 0.000 0.675 279 P HA 0.252 nan 4.420 nan 0.000 0.284 279 P C -1.034 176.333 177.300 0.112 0.000 1.258 279 P CA -0.404 62.838 63.100 0.236 0.000 0.824 279 P CB 0.745 32.517 31.700 0.120 0.000 1.038 280 E N 1.881 122.162 120.200 0.134 0.000 2.461 280 E HA 0.012 4.362 4.350 -0.001 0.000 0.263 280 E C -1.970 174.634 176.600 0.006 0.000 1.143 280 E CA -1.141 55.309 56.400 0.084 0.000 0.994 280 E CB -1.010 28.750 29.700 0.099 0.000 0.973 280 E HN 0.340 nan 8.360 nan 0.000 0.457 281 P HA -0.135 nan 4.420 nan 0.000 0.257 281 P C -1.252 175.918 177.300 -0.217 0.000 1.153 281 P CA 0.610 63.608 63.100 -0.171 0.000 0.762 281 P CB 0.228 31.953 31.700 0.042 0.000 0.743 282 L N 6.011 126.984 121.223 -0.416 0.000 2.313 282 L HA 0.481 4.821 4.340 -0.001 0.000 0.283 282 L C -0.222 176.336 176.870 -0.521 0.000 1.013 282 L CA -0.487 54.168 54.840 -0.308 0.000 0.816 282 L CB 0.411 42.309 42.059 -0.269 0.000 1.236 282 L HN 0.376 nan 8.230 nan 0.000 0.419 286 E N 0.341 120.559 120.200 0.030 0.000 2.051 286 E HA -0.025 4.324 4.350 -0.001 0.000 0.189 286 E C 1.835 178.460 176.600 0.040 0.000 0.979 286 E CA 1.620 58.039 56.400 0.030 0.000 0.803 286 E CB -0.252 29.463 29.700 0.025 0.000 0.761 286 E HN 0.810 nan 8.360 nan 0.000 0.451 287 E N 1.672 121.895 120.200 0.039 0.000 2.110 287 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 287 E C 1.738 178.371 176.600 0.055 0.000 0.988 287 E CA 1.484 57.914 56.400 0.049 0.000 0.804 287 E CB -0.006 29.709 29.700 0.025 0.000 0.745 287 E HN 0.259 nan 8.360 nan 0.000 0.458 288 E N -0.377 119.845 120.200 0.036 0.000 2.028 288 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 288 E C 2.068 178.704 176.600 0.060 0.000 0.988 288 E CA 1.209 57.632 56.400 0.038 0.000 0.799 288 E CB -0.264 29.453 29.700 0.028 0.000 0.755 288 E HN 0.220 nan 8.360 nan 0.000 0.447 289 S N 0.540 116.268 115.700 0.046 0.000 2.402 289 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 289 S C 2.062 176.694 174.600 0.054 0.000 1.021 289 S CA 1.520 59.744 58.200 0.040 0.000 0.974 289 S CB -0.224 62.992 63.200 0.026 0.000 0.800 289 S HN 0.326 nan 8.310 nan 0.000 0.484 290 S N 0.112 115.853 115.700 0.068 0.000 2.453 290 S HA 0.109 4.578 4.470 -0.001 0.000 0.231 290 S C 1.847 176.504 174.600 0.096 0.000 1.005 290 S CA 0.952 59.195 58.200 0.071 0.000 0.949 290 S CB -0.802 62.440 63.200 0.070 0.000 0.774 290 S HN 0.547 nan 8.310 nan 0.000 0.510 291 G N 0.685 109.587 108.800 0.169 0.000 2.920 291 G HA2 0.341 4.301 3.960 -0.001 0.000 0.208 291 G HA3 0.341 4.301 3.960 -0.001 0.000 0.208 291 G C 0.308 175.292 174.900 0.139 0.000 1.159 291 G CA -0.218 45.023 45.100 0.234 0.000 0.784 291 G HN 0.555 nan 8.290 nan 0.000 0.535 292 I N 1.110 121.735 120.570 0.093 0.000 2.378 292 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 292 I C 0.080 176.222 176.117 0.040 0.000 0.992 292 I CA -0.691 60.649 61.300 0.067 0.000 1.154 292 I CB 1.930 39.959 38.000 0.048 0.000 1.315 292 I HN -0.218 nan 8.210 nan 0.000 0.448 293 T N 5.898 120.474 114.554 0.037 0.000 2.905 293 T HA -0.006 4.343 4.350 -0.001 0.000 0.299 293 T C 0.118 174.834 174.700 0.027 0.000 1.024 293 T CA -0.054 62.063 62.100 0.029 0.000 1.151 293 T CB 0.042 68.930 68.868 0.033 0.000 0.987 293 T HN 0.374 nan 8.240 nan 0.000 0.535 294 Q N 4.341 124.154 119.800 0.022 0.000 2.509 294 Q HA 0.243 4.583 4.340 -0.001 0.000 0.236 294 Q C 0.225 176.238 176.000 0.021 0.000 1.073 294 Q CA -0.413 55.402 55.803 0.020 0.000 0.867 294 Q CB 0.855 29.602 28.738 0.016 0.000 1.181 294 Q HN 0.824 nan 8.270 nan 0.000 0.526 295 D N -0.348 120.068 120.400 0.026 0.000 3.093 295 D HA 0.473 5.112 4.640 -0.001 0.000 0.200 295 D C 0.219 176.539 176.300 0.032 0.000 1.344 295 D CA -0.607 53.411 54.000 0.029 0.000 1.133 295 D CB 0.679 41.500 40.800 0.035 0.000 1.188 295 D HN 0.337 nan 8.370 nan 0.000 0.583 296 G N -0.277 108.548 108.800 0.042 0.000 5.528 296 G HA2 0.046 4.006 3.960 -0.001 0.000 0.194 296 G HA3 0.046 4.006 3.960 -0.001 0.000 0.194 296 G C 0.182 175.123 174.900 0.067 0.000 0.679 296 G CA -0.184 44.944 45.100 0.047 0.000 0.640 296 G HN 0.314 nan 8.290 nan 0.000 0.397 297 E N 0.084 120.334 120.200 0.083 0.000 2.431 297 E HA 0.488 4.838 4.350 -0.001 0.000 0.200 297 E C 0.873 177.580 176.600 0.178 0.000 0.995 297 E CA 0.786 57.255 56.400 0.115 0.000 0.915 297 E CB 0.909 30.669 29.700 0.099 0.000 0.930 297 E HN 0.497 nan 8.360 nan 0.000 0.496 298 A N 0.483 123.397 122.820 0.157 0.000 2.507 298 A HA 0.585 4.905 4.320 -0.001 0.000 0.284 298 A C -0.342 177.305 177.584 0.105 0.000 1.281 298 A CA -0.725 51.432 52.037 0.199 0.000 0.744 298 A CB 0.216 19.358 19.000 0.235 0.000 1.332 298 A HN 0.164 nan 8.150 nan 0.000 0.454 299 I N -0.596 120.018 120.570 0.073 0.000 2.556 299 I HA 0.402 4.572 4.170 -0.001 0.000 0.284 299 I C -2.458 173.652 176.117 -0.011 0.000 1.114 299 I CA -1.346 59.956 61.300 0.003 0.000 1.418 299 I CB -0.105 37.861 38.000 -0.057 0.000 1.394 299 I HN 0.154 nan 8.210 nan 0.000 0.552 300 P HA 0.170 nan 4.420 nan 0.000 0.268 300 P C -0.859 176.419 177.300 -0.037 0.000 1.205 300 P CA -0.150 62.940 63.100 -0.017 0.000 0.771 300 P CB 0.468 32.160 31.700 -0.013 0.000 0.858 301 R N 3.285 123.766 120.500 -0.032 0.000 2.272 301 R HA 0.428 4.768 4.340 -0.001 0.000 0.323 301 R C -0.567 175.719 176.300 -0.023 0.000 1.002 301 R CA -0.406 55.668 56.100 -0.043 0.000 0.900 301 R CB 0.330 30.601 30.300 -0.049 0.000 1.151 301 R HN 0.524 nan 8.270 nan 0.000 0.507 302 L N 1.464 122.673 121.223 -0.023 0.000 2.334 302 L HA 0.599 4.939 4.340 -0.001 0.000 0.273 302 L C 0.710 177.580 176.870 0.000 0.000 1.013 302 L CA -1.184 53.650 54.840 -0.009 0.000 0.816 302 L CB 1.773 43.826 42.059 -0.011 0.000 1.278 302 L HN 0.484 nan 8.230 nan 0.000 0.431 303 A N 1.194 124.019 122.820 0.008 0.000 2.466 303 A HA 0.455 4.774 4.320 -0.001 0.000 0.238 303 A C 1.183 178.780 177.584 0.022 0.000 1.074 303 A CA 0.724 52.773 52.037 0.019 0.000 0.774 303 A CB -0.047 18.963 19.000 0.016 0.000 1.015 303 A HN 1.180 nan 8.150 nan 0.000 0.498 304 G N 0.568 109.397 108.800 0.050 0.000 2.176 304 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.253 304 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.253 304 G C 0.523 175.521 174.900 0.162 0.000 0.979 304 G CA 1.006 46.139 45.100 0.055 0.000 0.641 304 G HN 2.082 nan 8.290 nan 0.000 0.530 305 T N -0.781 113.840 114.554 0.112 0.000 2.870 305 T HA 0.528 4.877 4.350 -0.001 0.000 0.300 305 T C 0.448 175.213 174.700 0.108 0.000 0.989 305 T CA 0.054 62.201 62.100 0.079 0.000 1.139 305 T CB 1.923 70.780 68.868 -0.018 0.000 0.920 305 T HN 0.693 nan 8.240 nan 0.000 0.537 306 R N 2.086 122.626 120.500 0.067 0.000 2.537 306 R HA 0.291 4.631 4.340 -0.001 0.000 0.280 306 R C -0.617 175.516 176.300 -0.279 0.000 1.058 306 R CA -0.493 55.478 56.100 -0.215 0.000 1.057 306 R CB -0.274 29.939 30.300 -0.145 0.000 0.973 306 R HN 0.542 nan 8.270 nan 0.000 0.438 307 L N 3.751 124.763 121.223 -0.350 0.000 2.349 307 L HA 0.348 4.687 4.340 -0.001 0.000 0.275 307 L C 0.251 176.915 176.870 -0.343 0.000 1.115 307 L CA 0.144 54.798 54.840 -0.309 0.000 0.820 307 L CB 1.224 43.100 42.059 -0.305 0.000 1.135 307 L HN 0.868 nan 8.230 nan 0.000 0.445 308 A N 3.613 126.242 122.820 -0.320 0.000 3.094 308 A HA 0.702 5.021 4.320 -0.001 0.000 0.288 308 A C 0.217 177.609 177.584 -0.320 0.000 1.519 308 A CA -0.268 51.588 52.037 -0.303 0.000 1.227 308 A CB -0.566 18.263 19.000 -0.285 0.000 1.175 308 A HN 0.691 nan 8.150 nan 0.000 0.568 309 A N 1.014 123.553 122.820 -0.469 0.000 2.304 309 A HA 0.781 5.100 4.320 -0.001 0.000 0.323 309 A C 0.115 177.320 177.584 -0.630 0.000 1.195 309 A CA -0.274 51.303 52.037 -0.767 0.000 0.826 309 A CB 0.962 19.057 19.000 -1.508 0.000 1.184 309 A HN 1.005 nan 8.150 nan 0.000 0.496 310 S N 0.868 116.407 115.700 -0.267 0.000 2.564 310 S HA 0.556 5.025 4.470 -0.001 0.000 0.274 310 S C -0.342 174.455 174.600 0.329 0.000 1.124 310 S CA -0.434 57.766 58.200 -0.001 0.000 0.869 310 S CB 0.656 63.898 63.200 0.070 0.000 1.105 310 S HN 0.508 nan 8.310 nan 0.000 0.472 311 Y N 2.009 122.603 120.300 0.490 0.000 2.561 311 Y HA 0.129 4.679 4.550 -0.001 0.000 0.291 311 Y C 2.093 178.238 175.900 0.409 0.000 1.141 311 Y CA 0.377 58.721 58.100 0.407 0.000 1.303 311 Y CB -0.055 38.592 38.460 0.310 0.000 1.015 311 Y HN 0.501 nan 8.280 nan 0.000 0.547 312 V N 0.789 120.994 119.914 0.484 0.000 3.141 312 V HA -0.125 3.994 4.120 -0.001 0.000 0.265 312 V C 1.185 177.401 176.094 0.204 0.000 1.126 312 V CA 1.016 63.567 62.300 0.418 0.000 1.141 312 V CB -0.432 31.548 31.823 0.261 0.000 0.743 312 V HN 0.421 nan 8.190 nan 0.000 0.492 313 N N 1.189 120.029 118.700 0.233 0.000 3.250 313 N HA 0.098 4.837 4.740 -0.001 0.000 0.307 313 N C -0.256 175.404 175.510 0.250 0.000 1.355 313 N CA -0.232 52.905 53.050 0.145 0.000 1.192 313 N CB -0.163 38.448 38.487 0.206 0.000 1.478 313 N HN 0.536 nan 8.380 nan 0.000 0.543 314 F N -0.296 119.794 119.950 0.233 0.000 2.461 314 F HA 0.520 5.046 4.527 -0.001 0.000 0.337 314 F C -0.664 175.361 175.800 0.375 0.000 1.079 314 F CA -1.350 56.792 58.000 0.237 0.000 1.032 314 F CB 0.524 39.605 39.000 0.134 0.000 1.327 314 F HN -0.040 nan 8.300 nan 0.000 0.491 315 Y N 1.127 121.685 120.300 0.430 0.000 2.391 315 Y HA 0.632 5.182 4.550 -0.001 0.000 0.341 315 Y C -1.046 175.029 175.900 0.292 0.000 0.965 315 Y CA -1.335 56.963 58.100 0.329 0.000 1.067 315 Y CB 1.309 39.907 38.460 0.229 0.000 1.199 315 Y HN 0.538 nan 8.280 nan 0.000 0.450 316 I N 6.234 126.824 120.570 0.034 0.000 2.342 316 I HA 0.587 4.756 4.170 -0.001 0.000 0.291 316 I C -0.022 175.814 176.117 -0.468 0.000 1.010 316 I CA -0.319 60.876 61.300 -0.174 0.000 1.308 316 I CB 1.070 39.109 38.000 0.064 0.000 1.400 316 I HN 0.686 nan 8.210 nan 0.000 0.488 317 A N 5.002 127.599 122.820 -0.372 0.000 2.387 317 A HA 0.491 4.810 4.320 -0.001 0.000 0.303 317 A C -0.410 177.075 177.584 -0.165 0.000 1.145 317 A CA -0.918 50.986 52.037 -0.221 0.000 0.801 317 A CB 0.676 19.563 19.000 -0.189 0.000 1.342 317 A HN 0.777 nan 8.150 nan 0.000 0.440 318 N N 0.720 119.389 118.700 -0.052 0.000 2.411 318 N HA 0.330 5.070 4.740 -0.001 0.000 0.282 318 N C 0.973 176.449 175.510 -0.055 0.000 1.322 318 N CA 0.956 53.976 53.050 -0.050 0.000 0.943 318 N CB 0.190 38.709 38.487 0.053 0.000 1.266 318 N HN 1.257 nan 8.380 nan 0.000 0.486 319 G N 1.453 110.129 108.800 -0.208 0.000 2.168 319 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.263 319 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.263 319 G C 0.294 174.977 174.900 -0.362 0.000 0.977 319 G CA -0.014 44.881 45.100 -0.342 0.000 0.659 319 G HN 0.819 nan 8.290 nan 0.000 0.533 320 G N -0.955 107.544 108.800 -0.502 0.000 2.563 320 G HA2 0.682 4.641 3.960 -0.001 0.000 0.302 320 G HA3 0.682 4.641 3.960 -0.001 0.000 0.302 320 G C -0.986 173.619 174.900 -0.492 0.000 1.301 320 G CA -0.839 43.626 45.100 -1.057 0.000 0.965 320 G HN 0.428 nan 8.290 nan 0.000 0.480 321 I N 2.316 122.643 120.570 -0.405 0.000 2.439 321 I HA 0.300 4.469 4.170 -0.001 0.000 0.285 321 I C -0.771 175.264 176.117 -0.137 0.000 1.021 321 I CA -0.775 60.328 61.300 -0.329 0.000 1.091 321 I CB 1.678 39.355 38.000 -0.538 0.000 1.242 321 I HN 0.215 nan 8.210 nan 0.000 0.439 322 I N 5.617 126.214 120.570 0.045 0.000 2.306 322 I HA 0.494 4.663 4.170 -0.001 0.000 0.288 322 I C 0.585 176.823 176.117 0.201 0.000 1.036 322 I CA -0.398 60.990 61.300 0.148 0.000 1.221 322 I CB 0.926 39.076 38.000 0.249 0.000 1.385 322 I HN 0.523 nan 8.210 nan 0.000 0.472 323 A N 9.825 132.716 122.820 0.119 0.000 2.355 323 A HA 0.933 5.252 4.320 -0.001 0.000 0.324 323 A C -2.592 175.042 177.584 0.083 0.000 1.117 323 A CA -1.468 50.652 52.037 0.138 0.000 0.785 323 A CB 1.604 20.626 19.000 0.036 0.000 1.254 323 A HN 0.430 nan 8.150 nan 0.000 0.453 324 P HA 0.338 nan 4.420 nan 0.000 0.276 324 P C -1.328 175.811 177.300 -0.269 0.000 1.252 324 P CA -0.158 62.847 63.100 -0.159 0.000 0.802 324 P CB 0.882 32.373 31.700 -0.348 0.000 1.035 325 Q N 0.824 120.411 119.800 -0.356 0.000 2.304 325 Q HA 0.316 4.656 4.340 -0.001 0.000 0.270 325 Q C -0.420 175.400 176.000 -0.300 0.000 1.035 325 Q CA -0.368 55.286 55.803 -0.248 0.000 0.781 325 Q CB 1.788 30.496 28.738 -0.051 0.000 1.261 325 Q HN 0.485 nan 8.270 nan 0.000 0.444 326 F N -0.394 119.641 119.950 0.142 0.000 2.678 326 F HA 0.288 4.815 4.527 -0.000 0.000 0.305 326 F C 1.427 177.265 175.800 0.064 0.000 1.090 326 F CA 0.151 58.181 58.000 0.050 0.000 1.272 326 F CB 1.061 40.030 39.000 -0.053 0.000 1.060 326 F HN 0.839 nan 8.300 nan 0.000 0.576 327 G N 0.649 109.570 108.800 0.201 0.000 2.144 327 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 327 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 327 G C -0.495 174.499 174.900 0.157 0.000 0.988 327 G CA -0.117 45.072 45.100 0.149 0.000 0.659 327 G HN 0.308 nan 8.290 nan 0.000 0.522 328 D N 0.748 121.275 120.400 0.211 0.000 2.412 328 D HA 0.418 5.058 4.640 -0.001 0.000 0.224 328 D C -0.323 176.070 176.300 0.156 0.000 1.093 328 D CA -1.784 52.331 54.000 0.193 0.000 0.850 328 D CB 1.835 42.794 40.800 0.264 0.000 1.046 328 D HN 0.131 nan 8.370 nan 0.000 0.507 329 P HA -0.126 nan 4.420 nan 0.000 0.215 329 P C 1.874 179.204 177.300 0.050 0.000 1.157 329 P CA 0.818 63.959 63.100 0.069 0.000 0.868 329 P CB 0.695 32.426 31.700 0.050 0.000 0.788 330 I N -0.947 119.652 120.570 0.049 0.000 2.286 330 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 330 I C 2.742 178.865 176.117 0.010 0.000 1.104 330 I CA 1.118 62.430 61.300 0.019 0.000 1.397 330 I CB -0.355 37.655 38.000 0.016 0.000 1.072 330 I HN -0.163 nan 8.210 nan 0.000 0.417 331 R N 0.616 121.159 120.500 0.071 0.000 2.115 331 R HA -0.097 4.243 4.340 -0.001 0.000 0.226 331 R C 1.640 177.891 176.300 -0.082 0.000 1.100 331 R CA 1.019 57.158 56.100 0.066 0.000 0.980 331 R CB -0.662 29.814 30.300 0.294 0.000 0.875 331 R HN 0.365 nan 8.270 nan 0.000 0.445 332 D N 1.180 121.608 120.400 0.045 0.000 2.117 332 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 332 D C 1.856 178.082 176.300 -0.123 0.000 0.987 332 D CA 1.422 55.404 54.000 -0.029 0.000 0.829 332 D CB -0.006 40.845 40.800 0.086 0.000 0.961 332 D HN 0.401 nan 8.370 nan 0.000 0.460 333 K N 0.599 120.956 120.400 -0.070 0.000 2.228 333 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 333 K C 1.860 178.397 176.600 -0.105 0.000 1.051 333 K CA 0.872 57.115 56.287 -0.073 0.000 0.960 333 K CB 0.054 32.530 32.500 -0.039 0.000 0.743 333 K HN -0.123 nan 8.250 nan 0.000 0.458 334 E N 1.737 121.861 120.200 -0.126 0.000 2.107 334 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 334 E C 1.914 178.410 176.600 -0.173 0.000 0.982 334 E CA 1.465 57.784 56.400 -0.134 0.000 0.809 334 E CB -0.206 29.414 29.700 -0.134 0.000 0.756 334 E HN 0.401 nan 8.360 nan 0.000 0.459 335 A N 0.703 123.341 122.820 -0.303 0.000 1.930 335 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 335 A C 2.086 179.542 177.584 -0.214 0.000 1.175 335 A CA 1.182 53.010 52.037 -0.349 0.000 0.627 335 A CB -0.471 18.008 19.000 -0.869 0.000 0.815 335 A HN 0.310 nan 8.150 nan 0.000 0.443 336 I N -0.301 120.160 120.570 -0.181 0.000 2.315 336 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 336 I C 2.480 178.542 176.117 -0.091 0.000 1.117 336 I CA 1.425 62.657 61.300 -0.113 0.000 1.404 336 I CB -1.105 36.847 38.000 -0.080 0.000 1.071 336 I HN 0.442 nan 8.210 nan 0.000 0.419 337 R N 0.728 121.173 120.500 -0.091 0.000 2.066 337 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 337 R C 2.357 178.611 176.300 -0.078 0.000 1.131 337 R CA 1.271 57.326 56.100 -0.075 0.000 0.955 337 R CB -0.044 30.212 30.300 -0.073 0.000 0.851 337 R HN 0.129 nan 8.270 nan 0.000 0.432 338 V N 1.528 121.391 119.914 -0.084 0.000 2.343 338 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 338 V C 2.353 178.397 176.094 -0.082 0.000 1.051 338 V CA 1.665 63.919 62.300 -0.077 0.000 1.036 338 V CB -0.344 31.448 31.823 -0.051 0.000 0.654 338 V HN 0.338 nan 8.190 nan 0.000 0.451 339 L N -0.450 120.726 121.223 -0.078 0.000 2.093 339 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 339 L C 2.577 179.457 176.870 0.017 0.000 1.085 339 L CA 1.478 56.295 54.840 -0.039 0.000 0.755 339 L CB -0.608 41.358 42.059 -0.154 0.000 0.904 339 L HN 0.275 nan 8.230 nan 0.000 0.435 340 S N -0.494 115.187 115.700 -0.032 0.000 2.383 340 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 340 S C 1.599 176.170 174.600 -0.048 0.000 1.026 340 S CA 1.616 59.805 58.200 -0.018 0.000 0.981 340 S CB -0.250 62.931 63.200 -0.031 0.000 0.818 340 S HN 0.492 nan 8.310 nan 0.000 0.472 341 D N 0.530 120.881 120.400 -0.082 0.000 2.144 341 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 341 D C 1.721 177.912 176.300 -0.181 0.000 0.978 341 D CA 1.268 55.198 54.000 -0.116 0.000 0.833 341 D CB 0.032 40.767 40.800 -0.107 0.000 0.961 341 D HN 0.255 nan 8.370 nan 0.000 0.470 342 T N -1.043 113.370 114.554 -0.236 0.000 2.985 342 T HA 0.038 4.387 4.350 -0.001 0.000 0.266 342 T C 0.142 174.422 174.700 -0.701 0.000 1.076 342 T CA 0.515 62.340 62.100 -0.459 0.000 1.135 342 T CB -0.026 68.522 68.868 -0.534 0.000 0.890 342 T HN 0.080 nan 8.240 nan 0.000 0.480 343 F N 1.935 121.763 119.950 -0.203 0.000 2.449 343 F HA 0.310 4.836 4.527 -0.001 0.000 0.329 343 F C -1.676 174.058 175.800 -0.110 0.000 1.245 343 F CA -2.341 55.549 58.000 -0.184 0.000 1.193 343 F CB 1.503 40.328 39.000 -0.292 0.000 1.425 343 F HN -0.049 nan 8.300 nan 0.000 0.544 344 P HA -0.159 nan 4.420 nan 0.000 0.226 344 P C 0.677 177.851 177.300 -0.210 0.000 1.153 344 P CA 1.455 64.424 63.100 -0.217 0.000 0.777 344 P CB 0.205 31.683 31.700 -0.370 0.000 0.794 345 H N -1.631 117.509 119.070 0.117 0.000 2.505 345 H HA 0.259 4.815 4.556 -0.001 0.000 0.289 345 H C -0.031 175.268 175.328 -0.049 0.000 1.052 345 H CA -0.040 56.028 56.048 0.034 0.000 1.156 345 H CB -0.207 29.552 29.762 -0.006 0.000 1.507 345 H HN 0.332 nan 8.280 nan 0.000 0.548 346 H N -0.590 118.529 119.070 0.081 0.000 2.747 346 H HA 0.276 4.832 4.556 -0.001 0.000 0.371 346 H C -0.309 175.014 175.328 -0.009 0.000 1.161 346 H CA -0.549 55.504 56.048 0.009 0.000 1.167 346 H CB 1.805 31.532 29.762 -0.059 0.000 1.732 346 H HN -0.053 nan 8.280 nan 0.000 0.544 347 S N 1.665 117.412 115.700 0.079 0.000 2.452 347 S HA 0.355 4.824 4.470 -0.001 0.000 0.284 347 S C -0.425 174.197 174.600 0.037 0.000 1.171 347 S CA -0.702 57.557 58.200 0.098 0.000 1.064 347 S CB -0.044 63.299 63.200 0.238 0.000 0.967 347 S HN 0.381 nan 8.310 nan 0.000 0.484 348 V N 5.693 125.623 119.914 0.028 0.000 2.649 348 V HA 0.433 4.553 4.120 -0.001 0.000 0.292 348 V C -0.195 175.925 176.094 0.043 0.000 1.055 348 V CA -0.307 61.984 62.300 -0.015 0.000 1.023 348 V CB 1.547 33.344 31.823 -0.042 0.000 0.992 348 V HN 0.718 nan 8.190 nan 0.000 0.480 349 V N 3.444 123.385 119.914 0.045 0.000 2.488 349 V HA 0.544 4.664 4.120 -0.001 0.000 0.293 349 V C 0.467 176.598 176.094 0.062 0.000 1.027 349 V CA -0.510 61.845 62.300 0.091 0.000 0.862 349 V CB 1.649 33.588 31.823 0.194 0.000 1.008 349 V HN 0.976 nan 8.190 nan 0.000 0.428 350 G N 5.164 113.988 108.800 0.041 0.000 2.370 350 G HA2 0.549 4.509 3.960 -0.001 0.000 0.272 350 G HA3 0.549 4.509 3.960 -0.001 0.000 0.272 350 G C -0.404 174.515 174.900 0.031 0.000 1.208 350 G CA -0.355 44.760 45.100 0.024 0.000 0.856 350 G HN 0.490 nan 8.290 nan 0.000 0.500 351 I N 2.815 123.398 120.570 0.022 0.000 2.306 351 I HA 0.194 4.364 4.170 -0.001 0.000 0.288 351 I C 0.231 176.351 176.117 0.005 0.000 1.036 351 I CA -0.755 60.558 61.300 0.023 0.000 1.221 351 I CB 0.907 38.926 38.000 0.031 0.000 1.385 351 I HN 0.419 nan 8.210 nan 0.000 0.472 352 E N 4.939 125.149 120.200 0.017 0.000 2.392 352 E HA 0.087 4.436 4.350 -0.001 0.000 0.259 352 E C 0.376 176.996 176.600 0.033 0.000 1.108 352 E CA -0.029 56.383 56.400 0.020 0.000 0.916 352 E CB 0.418 30.134 29.700 0.026 0.000 0.989 352 E HN 0.478 nan 8.360 nan 0.000 0.432 353 N N -0.221 118.509 118.700 0.049 0.000 2.776 353 N HA -0.251 4.489 4.740 -0.001 0.000 0.249 353 N C 0.501 176.073 175.510 0.104 0.000 1.111 353 N CA 0.550 53.644 53.050 0.074 0.000 0.711 353 N CB -0.975 37.547 38.487 0.058 0.000 1.065 353 N HN 0.568 nan 8.380 nan 0.000 0.556 354 A N 0.352 123.229 122.820 0.096 0.000 2.070 354 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 354 A C 2.019 179.772 177.584 0.282 0.000 1.159 354 A CA 1.715 53.846 52.037 0.157 0.000 0.656 354 A CB -0.387 18.640 19.000 0.046 0.000 0.800 354 A HN 0.493 nan 8.150 nan 0.000 0.453 355 R N -0.026 120.647 120.500 0.288 0.000 2.139 355 R HA -0.186 4.153 4.340 -0.001 0.000 0.243 355 R C 1.637 178.042 176.300 0.175 0.000 1.145 355 R CA 1.693 57.931 56.100 0.230 0.000 0.976 355 R CB -0.206 30.194 30.300 0.166 0.000 0.866 355 R HN 0.505 nan 8.270 nan 0.000 0.449 356 E N 0.413 120.718 120.200 0.176 0.000 2.118 356 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 356 E C 1.898 178.689 176.600 0.318 0.000 0.992 356 E CA 1.031 57.552 56.400 0.202 0.000 0.804 356 E CB -0.050 29.753 29.700 0.171 0.000 0.741 356 E HN 0.402 nan 8.360 nan 0.000 0.458 357 I N 0.314 121.087 120.570 0.338 0.000 2.480 357 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 357 I C 2.476 178.789 176.117 0.327 0.000 1.124 357 I CA 0.383 61.968 61.300 0.475 0.000 1.444 357 I CB -1.164 37.078 38.000 0.403 0.000 1.098 357 I HN -0.107 nan 8.210 nan 0.000 0.428 358 V N 1.285 121.334 119.914 0.226 0.000 2.453 358 V HA -0.265 3.855 4.120 -0.001 0.000 0.252 358 V C 2.569 178.660 176.094 -0.004 0.000 1.068 358 V CA 1.556 63.907 62.300 0.085 0.000 1.070 358 V CB -0.500 31.346 31.823 0.037 0.000 0.664 358 V HN 0.347 nan 8.190 nan 0.000 0.461 359 L N -0.257 120.981 121.223 0.026 0.000 2.275 359 L HA -0.068 4.272 4.340 -0.001 0.000 0.215 359 L C 2.208 179.007 176.870 -0.117 0.000 1.119 359 L CA 1.268 56.086 54.840 -0.037 0.000 0.790 359 L CB -0.466 41.597 42.059 0.007 0.000 0.919 359 L HN 0.360 nan 8.230 nan 0.000 0.443 360 A N -0.862 121.875 122.820 -0.138 0.000 2.345 360 A HA 0.422 4.742 4.320 -0.001 0.000 0.225 360 A C 1.565 178.985 177.584 -0.272 0.000 1.243 360 A CA 0.564 52.412 52.037 -0.314 0.000 0.875 360 A CB -0.144 18.306 19.000 -0.916 0.000 0.929 360 A HN 0.464 nan 8.150 nan 0.000 0.502 361 G N -2.480 106.175 108.800 -0.241 0.000 2.157 361 G HA2 0.108 4.068 3.960 -0.001 0.000 0.239 361 G HA3 0.108 4.068 3.960 -0.001 0.000 0.239 361 G C 0.608 175.253 174.900 -0.425 0.000 0.982 361 G CA 0.119 44.987 45.100 -0.385 0.000 0.650 361 G HN 1.620 nan 8.290 nan 0.000 0.527 362 G N -1.085 107.610 108.800 -0.177 0.000 2.921 362 G HA2 0.728 4.688 3.960 -0.001 0.000 0.291 362 G HA3 0.728 4.688 3.960 -0.001 0.000 0.291 362 G C -0.792 174.293 174.900 0.307 0.000 1.370 362 G CA 0.198 45.288 45.100 -0.016 0.000 0.847 362 G HN 0.600 nan 8.290 nan 0.000 0.532 363 N N -2.294 116.621 118.700 0.359 0.000 3.574 363 N HA 0.332 5.072 4.740 -0.001 0.000 0.340 363 N C 1.214 176.877 175.510 0.255 0.000 1.650 363 N CA -0.926 52.311 53.050 0.312 0.000 0.762 363 N CB 1.297 39.959 38.487 0.291 0.000 2.206 363 N HN 0.237 nan 8.380 nan 0.000 0.621 364 I N 0.313 120.996 120.570 0.188 0.000 2.179 364 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 364 I C 1.946 178.120 176.117 0.095 0.000 1.088 364 I CA 1.337 62.692 61.300 0.091 0.000 1.357 364 I CB -0.316 37.774 38.000 0.150 0.000 1.051 364 I HN 0.567 nan 8.210 nan 0.000 0.409 365 H N -0.296 118.832 119.070 0.096 0.000 2.545 365 H HA -0.106 4.449 4.556 -0.001 0.000 0.282 365 H C 2.043 177.422 175.328 0.086 0.000 1.020 365 H CA 1.198 57.281 56.048 0.058 0.000 1.243 365 H CB 0.086 29.901 29.762 0.088 0.000 1.377 365 H HN 0.375 nan 8.280 nan 0.000 0.581 366 C N 0.117 119.561 119.300 0.241 0.000 2.495 366 C HA 0.097 4.557 4.460 -0.001 0.000 0.275 366 C C 2.272 177.488 174.990 0.378 0.000 1.392 366 C CA 0.302 59.543 59.018 0.371 0.000 1.766 366 C CB -0.790 27.290 27.740 0.567 0.000 1.933 366 C HN 0.795 nan 8.230 nan 0.000 0.519 367 I N 0.207 120.850 120.570 0.121 0.000 3.956 367 I HA 0.178 4.348 4.170 -0.001 0.000 0.333 367 I C 0.537 176.589 176.117 -0.108 0.000 1.302 367 I CA 0.305 61.580 61.300 -0.042 0.000 1.122 367 I CB -0.421 37.271 38.000 -0.514 0.000 1.013 367 I HN 0.246 nan 8.210 nan 0.000 0.405 368 T N -0.646 113.795 114.554 -0.189 0.000 2.932 368 T HA 0.675 5.024 4.350 -0.001 0.000 0.289 368 T C -0.594 174.024 174.700 -0.137 0.000 1.039 368 T CA -0.610 61.309 62.100 -0.302 0.000 1.024 368 T CB 2.387 70.642 68.868 -1.022 0.000 1.090 368 T HN 0.240 nan 8.240 nan 0.000 0.496 369 Q N 1.769 121.598 119.800 0.048 0.000 2.263 369 Q HA 0.273 4.612 4.340 -0.001 0.000 0.262 369 Q C -1.088 175.094 176.000 0.304 0.000 0.984 369 Q CA -0.616 55.299 55.803 0.187 0.000 0.813 369 Q CB 1.680 30.586 28.738 0.280 0.000 1.299 369 Q HN 0.781 nan 8.270 nan 0.000 0.428 370 Q N 2.326 122.283 119.800 0.261 0.000 2.340 370 Q HA 0.189 4.529 4.340 -0.001 0.000 0.249 370 Q C -0.864 175.204 176.000 0.114 0.000 0.957 370 Q CA -0.309 55.548 55.803 0.091 0.000 0.882 370 Q CB 1.226 29.830 28.738 -0.223 0.000 1.235 370 Q HN 0.743 nan 8.270 nan 0.000 0.439 371 Q N 2.689 122.441 119.800 -0.080 0.000 2.325 371 Q HA 0.419 4.759 4.340 -0.001 0.000 0.262 371 Q C -2.448 173.373 176.000 -0.299 0.000 0.968 371 Q CA -2.024 53.509 55.803 -0.449 0.000 0.877 371 Q CB 1.605 30.192 28.738 -0.251 0.000 1.253 371 Q HN 0.363 nan 8.270 nan 0.000 0.448 372 P HA 0.051 nan 4.420 nan 0.000 0.271 372 P C -1.302 175.968 177.300 -0.049 0.000 1.218 372 P CA -0.031 63.042 63.100 -0.045 0.000 0.780 372 P CB 0.864 32.558 31.700 -0.011 0.000 0.901 373 A N 2.249 125.088 122.820 0.032 0.000 2.488 373 A HA 0.068 4.388 4.320 -0.001 0.000 0.249 373 A C 0.429 178.025 177.584 0.020 0.000 1.083 373 A CA -0.098 51.955 52.037 0.026 0.000 0.768 373 A CB -0.493 18.538 19.000 0.053 0.000 1.017 373 A HN 0.579 nan 8.150 nan 0.000 0.496 374 E N 2.892 123.101 120.200 0.016 0.000 2.324 374 E HA 0.257 4.607 4.350 -0.001 0.000 0.271 374 E C -2.271 174.351 176.600 0.037 0.000 1.028 374 E CA -1.611 54.807 56.400 0.031 0.000 0.890 374 E CB 0.357 30.079 29.700 0.036 0.000 1.004 374 E HN 0.375 nan 8.360 nan 0.000 0.431 375 P HA -0.004 nan 4.420 nan 0.000 0.270 375 P C -0.447 176.875 177.300 0.037 0.000 1.242 375 P CA -0.052 63.075 63.100 0.044 0.000 0.768 375 P CB 0.663 32.395 31.700 0.054 0.000 0.820 376 T N 0.000 114.573 114.554 0.032 0.000 3.816 376 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 376 T CA 0.000 62.115 62.100 0.026 0.000 1.349 376 T CB 0.000 68.882 68.868 0.023 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658