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 2pe4_1_A DATA FIRST_RESID 20 DATA SEQUENCE RSFRGPLLPN RPFTTVWNAN TQWcLERHGV DVDVSVFDVV ANPGQTFRGP DATA SEQUENCE DMTIFYSSQL GTYPYYTPTG EPVFGGLPQN ASLIAHLART FQDILAAIPA DATA SEQUENCE PDFSGLAVID WEAWRPRWAF NWDTKDIYRQ RSRALVQAQH PDWPAPQVEA DATA SEQUENCE VAQDQFQGAA RAWMAGTLQL GRALRPRGLW GFYGFPDcYN YDFLSPNYTG DATA SEQUENCE QcPSGIRAQN DQLGWLWGQS RALYPSIYMP AVLEGTGKSQ MYVQHRVAEA DATA SEQUENCE FRVAVAAGDP NLPVLPYVQI FYDTTNHFLP LDELEHSLGE SAAQGAAGVV DATA SEQUENCE LWVSWENTRT KEScQAIKEY MDTTLGPFIL NVTSGALLcS QALcSGHGRc DATA SEQUENCE VRRTSHPKAL LLLNPASFSI QLTPGGGPLS LRGALSLEDQ AQMAVEFKcR DATA SEQUENCE cYPGWQAPWc ERKSMWT 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.107 176.300 -0.322 0.000 0.893 20 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 20 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 21 S N 0.404 115.847 115.700 -0.429 0.000 2.508 21 S HA 0.455 4.924 4.470 -0.003 0.000 0.284 21 S C -0.450 173.806 174.600 -0.573 0.000 1.192 21 S CA -0.453 57.574 58.200 -0.288 0.000 1.070 21 S CB 1.015 64.150 63.200 -0.108 0.000 1.004 21 S HN 0.237 nan 8.310 nan 0.000 0.493 22 F N 0.447 120.436 119.950 0.065 0.000 2.746 22 F HA 0.305 4.831 4.527 -0.002 0.000 0.320 22 F C 1.075 176.910 175.800 0.058 0.000 1.097 22 F CA -0.535 57.506 58.000 0.068 0.000 1.195 22 F CB 0.380 39.414 39.000 0.056 0.000 1.056 22 F HN 0.189 nan 8.300 nan 0.000 0.562 23 R N 1.155 121.741 120.500 0.142 0.000 2.543 23 R HA 0.312 4.650 4.340 -0.003 0.000 0.277 23 R C 0.870 177.180 176.300 0.018 0.000 1.074 23 R CA 0.371 56.509 56.100 0.062 0.000 1.076 23 R CB 0.430 30.739 30.300 0.016 0.000 0.993 23 R HN 0.325 nan 8.270 nan 0.000 0.459 24 G N 3.669 112.396 108.800 -0.122 0.000 3.286 24 G HA2 0.192 4.150 3.960 -0.003 0.000 0.173 24 G HA3 0.192 4.150 3.960 -0.003 0.000 0.173 24 G C -2.104 172.438 174.900 -0.597 0.000 1.704 24 G CA -0.296 44.469 45.100 -0.559 0.000 1.041 24 G HN 0.413 nan 8.290 nan 0.000 0.561 25 P HA 0.179 nan 4.420 nan 0.000 0.271 25 P C 0.762 177.957 177.300 -0.175 0.000 1.216 25 P CA -0.071 62.828 63.100 -0.335 0.000 0.776 25 P CB 1.419 32.968 31.700 -0.253 0.000 0.881 26 L N 1.356 122.527 121.223 -0.086 0.000 2.217 26 L HA 0.037 4.376 4.340 -0.003 0.000 0.211 26 L C 1.093 177.918 176.870 -0.076 0.000 1.107 26 L CA 1.118 55.914 54.840 -0.074 0.000 0.783 26 L CB -0.362 41.663 42.059 -0.055 0.000 0.919 26 L HN 0.341 nan 8.230 nan 0.000 0.442 27 L N -1.379 119.805 121.223 -0.066 0.000 2.354 27 L HA 0.445 4.784 4.340 -0.003 0.000 0.264 27 L C -2.396 174.443 176.870 -0.052 0.000 1.008 27 L CA -2.149 52.658 54.840 -0.055 0.000 0.819 27 L CB 1.900 43.935 42.059 -0.041 0.000 1.339 27 L HN -0.341 nan 8.230 nan 0.000 0.420 28 P HA -0.000 nan 4.420 nan 0.000 0.264 28 P C -0.465 176.818 177.300 -0.029 0.000 1.183 28 P CA 0.388 63.466 63.100 -0.037 0.000 0.763 28 P CB 0.172 31.857 31.700 -0.026 0.000 0.807 29 N N 1.230 119.916 118.700 -0.024 0.000 2.725 29 N HA -0.194 4.545 4.740 -0.003 0.000 0.249 29 N C -0.577 174.930 175.510 -0.004 0.000 1.103 29 N CA 0.937 53.978 53.050 -0.015 0.000 0.707 29 N CB -0.925 37.547 38.487 -0.026 0.000 1.043 29 N HN 0.488 nan 8.380 nan 0.000 0.553 30 R N -0.151 120.353 120.500 0.007 0.000 2.629 30 R HA 0.214 4.552 4.340 -0.003 0.000 0.275 30 R C -1.710 174.633 176.300 0.072 0.000 1.719 30 R CA -1.188 54.928 56.100 0.027 0.000 1.472 30 R CB 1.207 31.506 30.300 -0.002 0.000 1.237 30 R HN 0.032 nan 8.270 nan 0.000 0.589 31 P HA -0.129 nan 4.420 nan 0.000 0.218 31 P C 0.083 177.531 177.300 0.246 0.000 1.149 31 P CA 0.931 64.166 63.100 0.224 0.000 0.817 31 P CB 0.275 32.088 31.700 0.188 0.000 0.785 32 F N 0.260 120.231 119.950 0.035 0.000 2.496 32 F HA 0.445 4.971 4.527 -0.003 0.000 0.341 32 F C -0.484 175.334 175.800 0.031 0.000 1.134 32 F CA -0.665 57.356 58.000 0.036 0.000 0.968 32 F CB 1.316 40.322 39.000 0.010 0.000 1.205 32 F HN -0.388 nan 8.300 nan 0.000 0.436 33 T N 3.731 118.084 114.554 -0.335 0.000 2.902 33 T HA 0.564 4.912 4.350 -0.003 0.000 0.283 33 T C -0.380 174.096 174.700 -0.373 0.000 1.009 33 T CA -0.419 61.536 62.100 -0.241 0.000 1.051 33 T CB 1.192 69.982 68.868 -0.130 0.000 0.999 33 T HN 0.654 nan 8.240 nan 0.000 0.474 34 T N -0.310 114.165 114.554 -0.131 0.000 2.841 34 T HA 0.702 5.051 4.350 -0.003 0.000 0.283 34 T C -0.764 174.001 174.700 0.108 0.000 1.000 34 T CA -0.751 61.344 62.100 -0.008 0.000 0.977 34 T CB 1.183 70.185 68.868 0.224 0.000 0.979 34 T HN 0.263 nan 8.240 nan 0.000 0.446 35 V N 3.801 123.753 119.914 0.063 0.000 2.378 35 V HA 0.364 4.482 4.120 -0.003 0.000 0.288 35 V C -0.476 175.623 176.094 0.007 0.000 1.016 35 V CA -1.064 61.260 62.300 0.039 0.000 0.840 35 V CB 1.462 33.268 31.823 -0.029 0.000 0.994 35 V HN 0.979 nan 8.190 nan 0.000 0.431 36 W N 6.630 127.719 121.300 -0.352 0.000 2.433 36 W HA 0.258 4.917 4.660 -0.002 0.000 0.331 36 W C 0.141 176.515 176.519 -0.242 0.000 1.110 36 W CA -0.327 56.669 57.345 -0.581 0.000 1.450 36 W CB 0.590 29.411 29.460 -1.064 0.000 1.348 36 W HN 0.696 nan 8.180 nan 0.000 0.415 37 N N 5.077 123.523 118.700 -0.422 0.000 3.194 37 N HA 0.393 5.132 4.740 -0.003 0.000 0.271 37 N C -1.198 174.025 175.510 -0.478 0.000 1.308 37 N CA -0.000 52.885 53.050 -0.274 0.000 1.042 37 N CB 0.116 38.578 38.487 -0.041 0.000 1.310 37 N HN 0.354 nan 8.380 nan 0.000 0.502 38 A N 1.820 124.224 122.820 -0.693 0.000 2.449 38 A HA 0.312 4.630 4.320 -0.003 0.000 0.302 38 A C -0.558 176.866 177.584 -0.267 0.000 1.048 38 A CA -0.785 50.821 52.037 -0.718 0.000 0.708 38 A CB 1.227 19.386 19.000 -1.402 0.000 1.274 38 A HN 0.482 nan 8.150 nan 0.000 0.410 39 N N 1.763 120.390 118.700 -0.121 0.000 3.331 39 N HA 0.068 4.806 4.740 -0.003 0.000 0.303 39 N C 1.147 176.768 175.510 0.184 0.000 1.326 39 N CA 0.637 53.719 53.050 0.054 0.000 1.207 39 N CB 0.080 38.594 38.487 0.045 0.000 1.477 39 N HN 0.687 nan 8.380 nan 0.000 0.541 40 T N -2.571 112.119 114.554 0.227 0.000 3.055 40 T HA -0.117 4.232 4.350 -0.003 0.000 0.265 40 T C 1.504 176.371 174.700 0.277 0.000 1.111 40 T CA 0.578 62.873 62.100 0.325 0.000 1.118 40 T CB 0.048 69.212 68.868 0.494 0.000 0.909 40 T HN 0.354 nan 8.240 nan 0.000 0.501 41 Q N -0.223 119.729 119.800 0.254 0.000 2.135 41 Q HA -0.164 4.175 4.340 -0.003 0.000 0.204 41 Q C 1.993 178.128 176.000 0.225 0.000 0.981 41 Q CA 1.535 57.471 55.803 0.221 0.000 0.856 41 Q CB -0.283 28.583 28.738 0.214 0.000 0.902 41 Q HN 0.816 nan 8.270 nan 0.000 0.425 42 W N 0.406 121.744 121.300 0.063 0.000 2.358 42 W HA -0.229 4.430 4.660 -0.002 0.000 0.303 42 W C 1.893 178.442 176.519 0.049 0.000 1.208 42 W CA 1.259 58.622 57.345 0.030 0.000 1.274 42 W CB -0.633 28.844 29.460 0.027 0.000 1.138 42 W HN 0.268 nan 8.180 nan 0.000 0.515 43 c N 0.748 119.476 118.600 0.213 0.000 2.403 43 c HA -0.269 4.300 4.570 -0.003 0.000 0.277 43 c C 2.721 176.829 174.090 0.030 0.000 1.248 43 c CA 1.327 57.758 56.329 0.169 0.000 1.762 43 c CB -1.673 40.987 42.510 0.250 0.000 2.014 43 c HN 0.474 nan 8.230 nan 0.000 0.486 44 L N 0.876 122.117 121.223 0.030 0.000 2.084 44 L HA 0.007 4.346 4.340 -0.003 0.000 0.202 44 L C 2.419 179.237 176.870 -0.086 0.000 1.074 44 L CA 1.852 56.697 54.840 0.007 0.000 0.757 44 L CB -0.853 41.241 42.059 0.058 0.000 0.918 44 L HN 0.317 nan 8.230 nan 0.000 0.444 45 E N -0.877 119.245 120.200 -0.130 0.000 2.107 45 E HA -0.222 4.127 4.350 -0.003 0.000 0.191 45 E C 2.186 178.552 176.600 -0.389 0.000 0.982 45 E CA 0.934 57.225 56.400 -0.182 0.000 0.809 45 E CB 0.031 29.674 29.700 -0.095 0.000 0.756 45 E HN 0.253 nan 8.360 nan 0.000 0.459 46 R N 0.114 120.155 120.500 -0.764 0.000 2.066 46 R HA -0.014 4.324 4.340 -0.003 0.000 0.224 46 R C 1.626 177.466 176.300 -0.767 0.000 1.122 46 R CA 1.388 56.816 56.100 -1.120 0.000 0.974 46 R CB 0.102 28.983 30.300 -2.366 0.000 0.871 46 R HN 0.184 nan 8.270 nan 0.000 0.435 47 H N -1.648 117.214 119.070 -0.346 0.000 2.755 47 H HA 0.337 4.891 4.556 -0.003 0.000 0.273 47 H C 0.700 175.969 175.328 -0.099 0.000 1.055 47 H CA 0.499 56.440 56.048 -0.178 0.000 1.191 47 H CB 1.016 30.706 29.762 -0.121 0.000 1.536 47 H HN 0.465 nan 8.280 nan 0.000 0.529 48 G N 1.536 110.325 108.800 -0.017 0.000 2.166 48 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.260 48 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.260 48 G C 0.238 175.160 174.900 0.037 0.000 0.986 48 G CA 0.561 45.663 45.100 0.004 0.000 0.683 48 G HN 0.236 nan 8.290 nan 0.000 0.527 49 V N 0.925 120.878 119.914 0.066 0.000 2.406 49 V HA 0.446 4.564 4.120 -0.003 0.000 0.272 49 V C 0.083 176.227 176.094 0.084 0.000 1.043 49 V CA -0.469 61.878 62.300 0.079 0.000 0.915 49 V CB 1.750 33.636 31.823 0.105 0.000 0.988 49 V HN 0.309 nan 8.190 nan 0.000 0.466 50 D N 4.822 125.263 120.400 0.069 0.000 2.467 50 D HA 0.265 4.904 4.640 -0.003 0.000 0.220 50 D C -0.332 176.015 176.300 0.077 0.000 1.103 50 D CA -0.198 53.844 54.000 0.070 0.000 0.886 50 D CB 1.389 42.217 40.800 0.047 0.000 1.025 50 D HN 0.270 nan 8.370 nan 0.000 0.514 51 V N 3.597 123.578 119.914 0.112 0.000 2.488 51 V HA 0.074 4.192 4.120 -0.003 0.000 0.277 51 V C 0.637 176.768 176.094 0.062 0.000 1.046 51 V CA -0.664 61.700 62.300 0.108 0.000 0.986 51 V CB 1.204 33.142 31.823 0.192 0.000 0.989 51 V HN 0.467 nan 8.190 nan 0.000 0.475 52 D N 4.183 124.588 120.400 0.009 0.000 2.371 52 D HA 0.174 4.812 4.640 -0.003 0.000 0.256 52 D C 0.572 176.838 176.300 -0.057 0.000 1.193 52 D CA -0.039 53.947 54.000 -0.024 0.000 0.881 52 D CB 1.455 42.222 40.800 -0.055 0.000 1.143 52 D HN 0.405 nan 8.370 nan 0.000 0.473 53 V N 1.344 121.251 119.914 -0.010 0.000 3.253 53 V HA 0.137 4.255 4.120 -0.003 0.000 0.320 53 V C 1.471 177.627 176.094 0.103 0.000 1.442 53 V CA 0.418 62.754 62.300 0.060 0.000 1.097 53 V CB -0.332 31.522 31.823 0.051 0.000 1.008 53 V HN 0.470 nan 8.190 nan 0.000 0.463 54 S N -0.234 115.454 115.700 -0.021 0.000 2.447 54 S HA -0.085 4.383 4.470 -0.003 0.000 0.233 54 S C 1.724 176.253 174.600 -0.119 0.000 1.006 54 S CA 1.420 59.596 58.200 -0.039 0.000 0.957 54 S CB 0.122 63.290 63.200 -0.052 0.000 0.773 54 S HN 0.543 nan 8.310 nan 0.000 0.507 55 V N 0.569 120.305 119.914 -0.297 0.000 2.809 55 V HA 0.203 4.321 4.120 -0.003 0.000 0.256 55 V C 0.318 176.149 176.094 -0.439 0.000 1.080 55 V CA 0.645 62.685 62.300 -0.435 0.000 1.102 55 V CB -0.709 30.749 31.823 -0.608 0.000 0.705 55 V HN 0.474 nan 8.190 nan 0.000 0.475 56 F N 0.459 120.364 119.950 -0.075 0.000 2.380 56 F HA 0.274 4.800 4.527 -0.003 0.000 0.325 56 F C 1.576 177.370 175.800 -0.010 0.000 1.136 56 F CA -0.133 57.853 58.000 -0.022 0.000 1.171 56 F CB 0.291 39.307 39.000 0.026 0.000 1.230 56 F HN 0.001 nan 8.300 nan 0.000 0.554 57 D N 0.390 120.902 120.400 0.187 0.000 2.194 57 D HA 0.021 4.660 4.640 -0.003 0.000 0.204 57 D C 0.015 176.375 176.300 0.101 0.000 0.964 57 D CA 1.298 55.352 54.000 0.089 0.000 0.846 57 D CB 0.395 41.216 40.800 0.036 0.000 0.962 57 D HN 0.047 nan 8.370 nan 0.000 0.490 58 V N 1.147 121.147 119.914 0.143 0.000 2.760 58 V HA 0.284 4.403 4.120 -0.003 0.000 0.309 58 V C -0.281 175.906 176.094 0.155 0.000 1.077 58 V CA -0.862 61.505 62.300 0.111 0.000 0.910 58 V CB 2.929 34.787 31.823 0.057 0.000 1.008 58 V HN -0.281 nan 8.190 nan 0.000 0.424 59 V N 3.272 123.278 119.914 0.152 0.000 2.384 59 V HA 0.832 4.950 4.120 -0.003 0.000 0.287 59 V C 0.243 176.415 176.094 0.131 0.000 1.020 59 V CA -0.311 62.100 62.300 0.185 0.000 0.850 59 V CB 1.598 33.563 31.823 0.237 0.000 0.987 59 V HN 1.042 nan 8.190 nan 0.000 0.436 60 A N 4.139 127.008 122.820 0.081 0.000 2.466 60 A HA 0.488 4.806 4.320 -0.003 0.000 0.291 60 A C -0.137 177.469 177.584 0.036 0.000 1.234 60 A CA -0.603 51.471 52.037 0.060 0.000 0.752 60 A CB 0.416 19.430 19.000 0.023 0.000 1.153 60 A HN 0.674 nan 8.150 nan 0.000 0.458 61 N N 3.540 122.285 118.700 0.076 0.000 2.411 61 N HA 0.078 4.816 4.740 -0.003 0.000 0.265 61 N C -1.631 173.910 175.510 0.053 0.000 1.266 61 N CA -1.277 51.805 53.050 0.053 0.000 0.889 61 N CB 1.186 39.715 38.487 0.070 0.000 1.069 61 N HN 0.285 nan 8.380 nan 0.000 0.476 62 P HA 0.020 nan 4.420 nan 0.000 0.230 62 P C 0.985 178.387 177.300 0.169 0.000 1.158 62 P CA 0.614 63.828 63.100 0.189 0.000 0.769 62 P CB 0.088 31.946 31.700 0.263 0.000 0.807 63 G N -0.538 108.295 108.800 0.056 0.000 2.744 63 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.211 63 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.211 63 G C 0.330 175.221 174.900 -0.014 0.000 1.143 63 G CA -0.082 45.013 45.100 -0.009 0.000 0.788 63 G HN 0.253 nan 8.290 nan 0.000 0.534 64 Q N -0.184 119.620 119.800 0.006 0.000 2.457 64 Q HA -0.190 4.148 4.340 -0.003 0.000 0.333 64 Q C 1.429 177.362 176.000 -0.112 0.000 1.448 64 Q CA 0.459 56.248 55.803 -0.024 0.000 0.891 64 Q CB -1.991 26.757 28.738 0.017 0.000 1.142 64 Q HN 0.655 nan 8.270 nan 0.000 0.375 65 T N -2.880 111.546 114.554 -0.213 0.000 2.976 65 T HA 0.200 4.548 4.350 -0.003 0.000 0.257 65 T C 0.359 174.620 174.700 -0.732 0.000 1.051 65 T CA 0.655 62.442 62.100 -0.522 0.000 1.141 65 T CB 0.177 68.614 68.868 -0.718 0.000 0.881 65 T HN 0.301 nan 8.240 nan 0.000 0.461 66 F N 0.435 120.394 119.950 0.016 0.000 2.603 66 F HA 0.594 5.119 4.527 -0.003 0.000 0.317 66 F C 0.273 176.067 175.800 -0.011 0.000 1.066 66 F CA -1.555 56.451 58.000 0.010 0.000 0.941 66 F CB 1.776 40.788 39.000 0.021 0.000 1.291 66 F HN -0.408 nan 8.300 nan 0.000 0.472 67 R N 1.312 121.918 120.500 0.178 0.000 2.280 67 R HA 0.461 4.800 4.340 -0.003 0.000 0.326 67 R C 0.048 176.397 176.300 0.082 0.000 1.080 67 R CA -0.434 55.705 56.100 0.066 0.000 1.002 67 R CB 0.813 31.118 30.300 0.008 0.000 1.136 67 R HN 0.878 nan 8.270 nan 0.000 0.509 68 G N 1.874 110.730 108.800 0.093 0.000 2.552 68 G HA2 0.314 4.272 3.960 -0.003 0.000 0.318 68 G HA3 0.314 4.272 3.960 -0.003 0.000 0.318 68 G C -1.516 173.491 174.900 0.179 0.000 1.240 68 G CA -1.005 44.160 45.100 0.108 0.000 1.002 68 G HN 0.280 nan 8.290 nan 0.000 0.493 69 P HA 0.101 nan 4.420 nan 0.000 0.236 69 P C 0.092 177.406 177.300 0.022 0.000 1.177 69 P CA 0.718 63.910 63.100 0.155 0.000 0.773 69 P CB 0.683 32.410 31.700 0.044 0.000 0.878 70 D N -1.067 119.367 120.400 0.057 0.000 2.423 70 D HA 0.188 4.827 4.640 -0.003 0.000 0.212 70 D C 0.728 177.035 176.300 0.012 0.000 1.060 70 D CA 0.483 54.463 54.000 -0.033 0.000 0.872 70 D CB 0.906 41.701 40.800 -0.008 0.000 1.012 70 D HN 0.205 nan 8.370 nan 0.000 0.503 71 M N 0.650 120.323 119.600 0.122 0.000 2.325 71 M HA 0.211 4.690 4.480 -0.003 0.000 0.285 71 M C -1.877 174.445 176.300 0.036 0.000 1.119 71 M CA -0.095 55.256 55.300 0.085 0.000 0.959 71 M CB 2.389 34.988 32.600 -0.001 0.000 1.737 71 M HN -0.329 nan 8.290 nan 0.000 0.486 72 T N 5.321 119.833 114.554 -0.070 0.000 2.841 72 T HA 0.697 5.046 4.350 -0.003 0.000 0.283 72 T C -0.764 173.651 174.700 -0.475 0.000 1.000 72 T CA -0.470 61.395 62.100 -0.391 0.000 0.977 72 T CB 1.449 69.907 68.868 -0.684 0.000 0.979 72 T HN 0.547 nan 8.240 nan 0.000 0.446 73 I N 2.452 122.664 120.570 -0.596 0.000 2.474 73 I HA 0.479 4.647 4.170 -0.003 0.000 0.294 73 I C -1.142 174.498 176.117 -0.796 0.000 1.005 73 I CA -0.867 60.069 61.300 -0.607 0.000 1.113 73 I CB 1.657 39.275 38.000 -0.636 0.000 1.289 73 I HN 0.558 nan 8.210 nan 0.000 0.436 74 F N 5.365 125.108 119.950 -0.344 0.000 2.347 74 F HA 0.439 4.964 4.527 -0.002 0.000 0.366 74 F C -0.100 175.585 175.800 -0.191 0.000 1.107 74 F CA -0.574 57.309 58.000 -0.196 0.000 1.058 74 F CB 0.581 39.540 39.000 -0.067 0.000 1.236 74 F HN 0.268 nan 8.300 nan 0.000 0.456 75 Y N 0.680 121.068 120.300 0.146 0.000 2.330 75 Y HA 0.041 4.590 4.550 -0.003 0.000 0.341 75 Y C 1.854 177.868 175.900 0.189 0.000 1.278 75 Y CA 0.169 58.332 58.100 0.105 0.000 1.453 75 Y CB 0.793 39.280 38.460 0.045 0.000 1.342 75 Y HN 0.648 nan 8.280 nan 0.000 0.590 76 S N -1.289 114.589 115.700 0.296 0.000 2.474 76 S HA -0.167 4.302 4.470 -0.003 0.000 0.235 76 S C 1.459 176.235 174.600 0.293 0.000 0.997 76 S CA 0.932 59.230 58.200 0.162 0.000 0.949 76 S CB -0.586 62.509 63.200 -0.175 0.000 0.766 76 S HN 0.681 nan 8.310 nan 0.000 0.517 77 S N 0.327 116.213 115.700 0.311 0.000 2.575 77 S HA 0.212 4.680 4.470 -0.003 0.000 0.215 77 S C 1.359 176.163 174.600 0.340 0.000 0.966 77 S CA -0.414 57.993 58.200 0.346 0.000 0.911 77 S CB -0.220 63.140 63.200 0.266 0.000 0.780 77 S HN 0.633 nan 8.310 nan 0.000 0.514 78 Q N -0.035 119.984 119.800 0.366 0.000 2.281 78 Q HA 0.411 4.750 4.340 -0.003 0.000 0.215 78 Q C -0.782 175.448 176.000 0.383 0.000 0.867 78 Q CA -0.037 55.984 55.803 0.363 0.000 0.940 78 Q CB 0.596 29.561 28.738 0.379 0.000 1.111 78 Q HN 0.416 nan 8.270 nan 0.000 0.513 79 L N 0.578 122.030 121.223 0.382 0.000 2.388 79 L HA 0.520 4.859 4.340 -0.003 0.000 0.267 79 L C 0.385 177.456 176.870 0.334 0.000 0.995 79 L CA 0.423 55.402 54.840 0.233 0.000 0.864 79 L CB 0.731 42.811 42.059 0.036 0.000 1.216 79 L HN 0.251 nan 8.230 nan 0.000 0.430 80 G N 3.605 112.459 108.800 0.091 0.000 2.611 80 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.301 80 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.301 80 G C 0.163 175.158 174.900 0.158 0.000 1.233 80 G CA 0.402 45.496 45.100 -0.011 0.000 0.993 80 G HN 1.335 nan 8.290 nan 0.000 0.553 81 T N -3.165 111.582 114.554 0.322 0.000 3.317 81 T HA 0.493 4.842 4.350 -0.003 0.000 0.361 81 T C -0.520 174.224 174.700 0.073 0.000 1.499 81 T CA -0.085 61.782 62.100 -0.388 0.000 1.529 81 T CB 0.860 69.133 68.868 -0.992 0.000 0.997 81 T HN 1.147 nan 8.240 nan 0.000 0.624 82 Y N 5.128 125.528 120.300 0.167 0.000 2.496 82 Y HA 0.413 4.961 4.550 -0.003 0.000 0.334 82 Y C -2.507 173.546 175.900 0.256 0.000 1.080 82 Y CA -2.181 55.943 58.100 0.040 0.000 1.355 82 Y CB 0.893 39.230 38.460 -0.204 0.000 1.193 82 Y HN 0.369 nan 8.280 nan 0.000 0.523 83 P HA 0.258 nan 4.420 nan 0.000 0.290 83 P C -1.868 175.251 177.300 -0.301 0.000 1.276 83 P CA 0.049 62.964 63.100 -0.309 0.000 0.808 83 P CB 0.937 32.335 31.700 -0.503 0.000 0.966 84 Y N 0.035 120.164 120.300 -0.285 0.000 2.713 84 Y HA 0.593 5.141 4.550 -0.003 0.000 0.335 84 Y C -1.836 173.949 175.900 -0.192 0.000 1.222 84 Y CA -1.539 56.510 58.100 -0.084 0.000 1.061 84 Y CB 0.624 39.091 38.460 0.013 0.000 1.314 84 Y HN 0.175 nan 8.280 nan 0.000 0.453 85 Y N 1.541 122.022 120.300 0.303 0.000 2.330 85 Y HA 0.463 5.012 4.550 -0.003 0.000 0.336 85 Y C 0.968 176.992 175.900 0.206 0.000 1.036 85 Y CA -0.488 57.633 58.100 0.035 0.000 1.125 85 Y CB 1.953 40.333 38.460 -0.134 0.000 1.194 85 Y HN 0.828 nan 8.280 nan 0.000 0.469 86 T N -0.050 114.645 114.554 0.235 0.000 2.724 86 T HA 0.033 4.382 4.350 -0.003 0.000 0.324 86 T C -1.864 172.946 174.700 0.183 0.000 1.071 86 T CA -1.239 61.007 62.100 0.244 0.000 1.061 86 T CB 0.685 69.629 68.868 0.126 0.000 0.990 86 T HN 0.424 nan 8.240 nan 0.000 0.543 87 P HA 0.068 nan 4.420 nan 0.000 0.230 87 P C 1.217 178.543 177.300 0.044 0.000 1.158 87 P CA 0.693 63.849 63.100 0.093 0.000 0.769 87 P CB -0.126 31.624 31.700 0.084 0.000 0.807 88 T N -5.379 109.197 114.554 0.036 0.000 3.163 88 T HA 0.397 4.745 4.350 -0.003 0.000 0.252 88 T C 1.369 176.056 174.700 -0.022 0.000 1.056 88 T CA 0.287 62.389 62.100 0.003 0.000 0.947 88 T CB -0.750 68.120 68.868 0.004 0.000 1.016 88 T HN 0.184 nan 8.240 nan 0.000 0.554 89 G N 0.726 109.517 108.800 -0.016 0.000 2.141 89 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.242 89 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.242 89 G C -0.246 174.642 174.900 -0.020 0.000 0.982 89 G CA -0.010 45.035 45.100 -0.092 0.000 0.662 89 G HN 0.707 nan 8.290 nan 0.000 0.527 90 E N 1.275 121.509 120.200 0.056 0.000 2.283 90 E HA 0.552 4.900 4.350 -0.003 0.000 0.278 90 E C -2.170 174.499 176.600 0.115 0.000 1.027 90 E CA -1.889 54.549 56.400 0.064 0.000 0.843 90 E CB 1.104 30.804 29.700 0.000 0.000 1.062 90 E HN 0.202 nan 8.360 nan 0.000 0.401 91 P HA 0.112 nan 4.420 nan 0.000 0.280 91 P C -1.163 175.951 177.300 -0.310 0.000 1.244 91 P CA -0.342 62.681 63.100 -0.128 0.000 0.784 91 P CB 0.938 32.610 31.700 -0.046 0.000 0.913 92 V N 4.692 124.275 119.914 -0.551 0.000 2.495 92 V HA 0.329 4.447 4.120 -0.003 0.000 0.298 92 V C 0.380 176.223 176.094 -0.417 0.000 1.031 92 V CA -0.457 61.466 62.300 -0.629 0.000 0.871 92 V CB 0.196 31.433 31.823 -0.977 0.000 0.988 92 V HN 0.568 nan 8.190 nan 0.000 0.432 93 F N 3.441 123.286 119.950 -0.175 0.000 3.097 93 F HA -0.259 4.267 4.527 -0.003 0.000 0.278 93 F C 1.637 177.348 175.800 -0.149 0.000 0.917 93 F CA 1.003 58.948 58.000 -0.092 0.000 0.962 93 F CB -1.279 37.720 39.000 -0.002 0.000 0.964 93 F HN 0.979 nan 8.300 nan 0.000 0.668 94 G N -1.794 106.958 108.800 -0.081 0.000 2.179 94 G HA2 0.133 4.091 3.960 -0.003 0.000 0.220 94 G HA3 0.133 4.091 3.960 -0.003 0.000 0.220 94 G C 1.474 176.216 174.900 -0.265 0.000 0.990 94 G CA 0.707 45.737 45.100 -0.116 0.000 0.646 94 G HN 1.783 nan 8.290 nan 0.000 0.517 95 G N -0.831 107.684 108.800 -0.476 0.000 2.609 95 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.235 95 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.235 95 G C 0.350 174.863 174.900 -0.645 0.000 1.177 95 G CA 1.019 45.522 45.100 -0.996 0.000 0.707 95 G HN 1.512 nan 8.290 nan 0.000 0.513 96 L N 1.402 122.363 121.223 -0.437 0.000 2.381 96 L HA 0.462 4.800 4.340 -0.003 0.000 0.268 96 L C -1.254 175.214 176.870 -0.670 0.000 0.997 96 L CA -1.999 52.584 54.840 -0.428 0.000 0.818 96 L CB 2.709 44.699 42.059 -0.115 0.000 1.310 96 L HN -0.057 nan 8.230 nan 0.000 0.416 97 P HA -0.206 nan 4.420 nan 0.000 0.218 97 P C 0.851 177.772 177.300 -0.632 0.000 1.149 97 P CA 1.130 63.401 63.100 -1.381 0.000 0.817 97 P CB 0.131 30.745 31.700 -1.810 0.000 0.785 98 Q N -0.535 119.030 119.800 -0.391 0.000 2.488 98 Q HA -0.073 4.266 4.340 -0.003 0.000 0.211 98 Q C 0.888 176.838 176.000 -0.084 0.000 0.967 98 Q CA 1.151 56.863 55.803 -0.152 0.000 0.926 98 Q CB -0.969 27.717 28.738 -0.086 0.000 0.992 98 Q HN 0.171 nan 8.270 nan 0.000 0.506 99 N N 0.363 118.987 118.700 -0.126 0.000 2.234 99 N HA 0.298 5.037 4.740 -0.003 0.000 0.227 99 N C -1.059 174.427 175.510 -0.040 0.000 1.151 99 N CA 0.161 53.172 53.050 -0.064 0.000 0.865 99 N CB 0.932 39.383 38.487 -0.060 0.000 1.066 99 N HN 0.355 nan 8.380 nan 0.000 0.515 100 A N -0.900 121.911 122.820 -0.015 0.000 2.430 100 A HA 0.644 4.962 4.320 -0.003 0.000 0.300 100 A C -0.666 177.103 177.584 0.309 0.000 1.124 100 A CA -0.713 51.404 52.037 0.132 0.000 0.766 100 A CB 1.118 20.155 19.000 0.062 0.000 1.328 100 A HN 0.103 nan 8.150 nan 0.000 0.424 101 S N 0.788 116.672 115.700 0.307 0.000 2.411 101 S HA 0.288 4.756 4.470 -0.003 0.000 0.294 101 S C 0.878 175.553 174.600 0.126 0.000 1.115 101 S CA -0.631 57.687 58.200 0.197 0.000 1.071 101 S CB -0.105 63.157 63.200 0.104 0.000 0.967 101 S HN 0.678 nan 8.310 nan 0.000 0.488 102 L N 5.069 126.279 121.223 -0.022 0.000 2.093 102 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 102 L C 2.069 178.757 176.870 -0.303 0.000 1.085 102 L CA 1.132 55.677 54.840 -0.492 0.000 0.755 102 L CB -0.326 41.482 42.059 -0.419 0.000 0.904 102 L HN 0.797 nan 8.230 nan 0.000 0.435 103 I N 0.310 120.790 120.570 -0.149 0.000 2.226 103 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 103 I C 2.478 178.532 176.117 -0.106 0.000 1.100 103 I CA 1.814 63.045 61.300 -0.115 0.000 1.374 103 I CB -0.393 37.564 38.000 -0.071 0.000 1.057 103 I HN 0.179 nan 8.210 nan 0.000 0.413 104 A N -0.843 121.936 122.820 -0.068 0.000 1.929 104 A HA -0.259 4.059 4.320 -0.003 0.000 0.216 104 A C 2.293 179.826 177.584 -0.085 0.000 1.176 104 A CA 1.826 53.832 52.037 -0.052 0.000 0.628 104 A CB -1.173 17.828 19.000 0.002 0.000 0.816 104 A HN 0.710 nan 8.150 nan 0.000 0.444 105 H N 0.131 119.065 119.070 -0.226 0.000 2.321 105 H HA -0.015 4.539 4.556 -0.002 0.000 0.300 105 H C 1.661 176.864 175.328 -0.208 0.000 1.087 105 H CA 2.021 57.902 56.048 -0.279 0.000 1.319 105 H CB -0.290 29.065 29.762 -0.677 0.000 1.379 105 H HN 0.350 nan 8.280 nan 0.000 0.501 106 L N -0.297 120.735 121.223 -0.319 0.000 2.141 106 L HA -0.078 4.260 4.340 -0.003 0.000 0.209 106 L C 2.832 179.594 176.870 -0.181 0.000 1.094 106 L CA 0.793 55.465 54.840 -0.280 0.000 0.763 106 L CB -0.634 41.322 42.059 -0.172 0.000 0.908 106 L HN 0.452 nan 8.230 nan 0.000 0.437 107 A N 0.416 123.144 122.820 -0.154 0.000 1.877 107 A HA -0.253 4.065 4.320 -0.003 0.000 0.216 107 A C 2.386 179.930 177.584 -0.068 0.000 1.186 107 A CA 1.904 53.874 52.037 -0.112 0.000 0.620 107 A CB -0.477 18.460 19.000 -0.105 0.000 0.822 107 A HN 0.287 nan 8.150 nan 0.000 0.443 108 R N -0.685 119.753 120.500 -0.103 0.000 2.075 108 R HA -0.074 4.265 4.340 -0.003 0.000 0.232 108 R C 2.210 178.457 176.300 -0.089 0.000 1.126 108 R CA 2.170 58.228 56.100 -0.071 0.000 0.963 108 R CB -0.979 29.277 30.300 -0.074 0.000 0.858 108 R HN 0.474 nan 8.270 nan 0.000 0.435 109 T N 0.506 114.916 114.554 -0.239 0.000 2.665 109 T HA -0.224 4.125 4.350 -0.003 0.000 0.268 109 T C 1.417 176.043 174.700 -0.123 0.000 1.035 109 T CA 1.768 63.710 62.100 -0.264 0.000 1.151 109 T CB -0.483 68.106 68.868 -0.465 0.000 0.862 109 T HN 0.285 nan 8.240 nan 0.000 0.438 110 F N 1.728 121.556 119.950 -0.202 0.000 2.095 110 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 110 F C 2.631 178.381 175.800 -0.082 0.000 1.104 110 F CA 1.305 59.221 58.000 -0.139 0.000 1.232 110 F CB -0.095 38.834 39.000 -0.119 0.000 0.987 110 F HN 0.042 nan 8.300 nan 0.000 0.475 111 Q N 0.065 120.005 119.800 0.232 0.000 2.123 111 Q HA -0.145 4.193 4.340 -0.003 0.000 0.199 111 Q C 1.871 177.918 176.000 0.079 0.000 0.966 111 Q CA 1.370 57.271 55.803 0.164 0.000 0.845 111 Q CB -0.678 28.134 28.738 0.123 0.000 0.907 111 Q HN 0.459 nan 8.270 nan 0.000 0.439 112 D N 0.645 121.075 120.400 0.049 0.000 2.117 112 D HA -0.094 4.544 4.640 -0.003 0.000 0.197 112 D C 2.059 178.428 176.300 0.115 0.000 0.987 112 D CA 0.767 54.816 54.000 0.083 0.000 0.829 112 D CB -0.117 40.722 40.800 0.066 0.000 0.961 112 D HN 0.234 nan 8.370 nan 0.000 0.460 113 I N 0.623 121.194 120.570 0.001 0.000 2.179 113 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 113 I C 2.440 178.585 176.117 0.046 0.000 1.088 113 I CA 0.689 62.018 61.300 0.049 0.000 1.357 113 I CB -0.190 37.748 38.000 -0.103 0.000 1.051 113 I HN -0.031 nan 8.210 nan 0.000 0.409 114 L N 0.462 121.661 121.223 -0.040 0.000 2.079 114 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 114 L C 2.762 179.644 176.870 0.021 0.000 1.081 114 L CA 1.399 56.224 54.840 -0.026 0.000 0.752 114 L CB -0.774 41.269 42.059 -0.026 0.000 0.896 114 L HN 0.282 nan 8.230 nan 0.000 0.433 115 A N -0.273 122.577 122.820 0.049 0.000 1.930 115 A HA 0.040 4.359 4.320 -0.003 0.000 0.215 115 A C 2.484 180.090 177.584 0.037 0.000 1.176 115 A CA 1.257 53.324 52.037 0.050 0.000 0.632 115 A CB -0.459 18.581 19.000 0.067 0.000 0.819 115 A HN 0.356 nan 8.150 nan 0.000 0.445 116 A N -0.622 122.238 122.820 0.066 0.000 1.970 116 A HA 0.282 4.600 4.320 -0.003 0.000 0.216 116 A C 1.003 178.515 177.584 -0.119 0.000 1.170 116 A CA 0.828 52.860 52.037 -0.008 0.000 0.645 116 A CB -0.237 18.801 19.000 0.063 0.000 0.816 116 A HN 0.416 nan 8.150 nan 0.000 0.447 117 I N 0.503 121.020 120.570 -0.088 0.000 2.750 117 I HA 0.195 4.364 4.170 -0.003 0.000 0.279 117 I C -1.957 174.110 176.117 -0.084 0.000 1.206 117 I CA -1.547 59.623 61.300 -0.218 0.000 1.101 117 I CB 1.748 39.549 38.000 -0.332 0.000 1.431 117 I HN 0.057 nan 8.210 nan 0.000 0.551 118 P HA -0.086 nan 4.420 nan 0.000 0.222 118 P C 0.621 177.938 177.300 0.028 0.000 1.147 118 P CA 0.692 63.793 63.100 0.002 0.000 0.790 118 P CB 0.317 32.024 31.700 0.012 0.000 0.780 119 A N 1.017 123.867 122.820 0.051 0.000 2.269 119 A HA 0.445 4.763 4.320 -0.003 0.000 0.302 119 A C -1.586 176.069 177.584 0.118 0.000 1.266 119 A CA -1.538 50.554 52.037 0.091 0.000 0.894 119 A CB 0.320 19.396 19.000 0.126 0.000 1.147 119 A HN -0.059 nan 8.150 nan 0.000 0.537 120 P HA -0.128 nan 4.420 nan 0.000 0.221 120 P C 0.377 177.752 177.300 0.126 0.000 1.145 120 P CA 1.429 64.585 63.100 0.093 0.000 0.795 120 P CB 0.194 31.930 31.700 0.061 0.000 0.775 121 D N -1.809 118.664 120.400 0.122 0.000 2.424 121 D HA -0.024 4.614 4.640 -0.003 0.000 0.220 121 D C 0.207 176.575 176.300 0.113 0.000 1.150 121 D CA -0.948 53.114 54.000 0.103 0.000 0.831 121 D CB -1.176 39.660 40.800 0.060 0.000 0.981 121 D HN 0.073 nan 8.370 nan 0.000 0.500 122 F N 3.032 122.992 119.950 0.017 0.000 2.579 122 F HA 0.040 4.565 4.527 -0.003 0.000 0.397 122 F C 0.952 176.742 175.800 -0.017 0.000 1.027 122 F CA 0.487 58.483 58.000 -0.007 0.000 1.217 122 F CB 0.742 39.732 39.000 -0.016 0.000 0.986 122 F HN -0.006 nan 8.300 nan 0.000 0.551 123 S N 3.615 118.849 115.700 -0.777 0.000 2.855 123 S HA 0.445 4.914 4.470 -0.003 0.000 0.249 123 S C 0.429 174.579 174.600 -0.751 0.000 1.033 123 S CA -0.162 57.694 58.200 -0.573 0.000 1.038 123 S CB -0.315 62.732 63.200 -0.255 0.000 0.960 123 S HN 0.914 nan 8.310 nan 0.000 0.548 124 G N 1.301 109.203 108.800 -1.496 0.000 2.543 124 G HA2 0.589 4.547 3.960 -0.003 0.000 0.290 124 G HA3 0.589 4.547 3.960 -0.003 0.000 0.290 124 G C -0.460 174.193 174.900 -0.412 0.000 1.310 124 G CA -0.953 43.660 45.100 -0.811 0.000 1.025 124 G HN 0.305 nan 8.290 nan 0.000 0.502 125 L N 0.402 121.561 121.223 -0.107 0.000 2.525 125 L HA 0.377 4.715 4.340 -0.003 0.000 0.278 125 L C 0.876 177.750 176.870 0.006 0.000 1.218 125 L CA 0.538 55.391 54.840 0.021 0.000 0.878 125 L CB 0.806 42.889 42.059 0.039 0.000 1.127 125 L HN 0.549 nan 8.230 nan 0.000 0.492 126 A N 4.316 127.058 122.820 -0.131 0.000 2.586 126 A HA 0.637 4.955 4.320 -0.003 0.000 0.320 126 A C -0.831 176.611 177.584 -0.237 0.000 1.281 126 A CA -0.523 51.293 52.037 -0.369 0.000 0.775 126 A CB 0.561 18.843 19.000 -1.197 0.000 1.122 126 A HN 0.357 nan 8.150 nan 0.000 0.470 127 V N 4.119 123.875 119.914 -0.263 0.000 2.383 127 V HA 0.322 4.441 4.120 -0.003 0.000 0.275 127 V C 0.021 176.021 176.094 -0.157 0.000 1.036 127 V CA -0.100 61.999 62.300 -0.336 0.000 0.889 127 V CB 0.918 32.453 31.823 -0.481 0.000 0.985 127 V HN 0.705 nan 8.190 nan 0.000 0.459 128 I N 3.947 124.406 120.570 -0.185 0.000 2.331 128 I HA 0.345 4.514 4.170 -0.003 0.000 0.292 128 I C -0.254 175.814 176.117 -0.081 0.000 0.998 128 I CA -0.211 60.947 61.300 -0.235 0.000 1.267 128 I CB 1.400 38.945 38.000 -0.757 0.000 1.386 128 I HN 0.522 nan 8.210 nan 0.000 0.476 129 D N 6.919 127.322 120.400 0.005 0.000 2.479 129 D HA 0.234 4.873 4.640 -0.003 0.000 0.247 129 D C -1.522 174.940 176.300 0.269 0.000 1.119 129 D CA -0.266 53.799 54.000 0.108 0.000 0.922 129 D CB 0.365 41.133 40.800 -0.053 0.000 1.014 129 D HN 0.185 nan 8.370 nan 0.000 0.510 130 W N 2.494 123.792 121.300 -0.003 0.000 2.296 130 W HA 0.388 5.046 4.660 -0.003 0.000 0.316 130 W C 0.531 176.971 176.519 -0.132 0.000 1.022 130 W CA -0.783 56.364 57.345 -0.331 0.000 1.324 130 W CB 1.048 30.273 29.460 -0.392 0.000 1.227 130 W HN 0.384 nan 8.180 nan 0.000 0.409 131 E N 1.507 121.735 120.200 0.047 0.000 2.601 131 E HA 0.197 4.546 4.350 -0.003 0.000 0.219 131 E C 1.540 178.160 176.600 0.033 0.000 0.964 131 E CA -0.086 56.357 56.400 0.072 0.000 1.050 131 E CB 0.979 30.733 29.700 0.090 0.000 1.068 131 E HN 0.365 nan 8.360 nan 0.000 0.496 132 A N 2.252 125.067 122.820 -0.007 0.000 1.833 132 A HA -0.029 4.289 4.320 -0.003 0.000 0.215 132 A C 0.809 178.286 177.584 -0.179 0.000 1.275 132 A CA 0.440 52.471 52.037 -0.011 0.000 0.602 132 A CB -0.585 18.446 19.000 0.052 0.000 0.929 132 A HN 0.389 nan 8.150 nan 0.000 0.462 133 W N -0.742 120.294 121.300 -0.441 0.000 2.303 133 W HA 0.760 5.418 4.660 -0.003 0.000 0.334 133 W C -0.444 176.099 176.519 0.040 0.000 1.197 133 W CA -1.038 56.023 57.345 -0.472 0.000 1.262 133 W CB 0.380 29.441 29.460 -0.665 0.000 1.153 133 W HN 0.112 nan 8.180 nan 0.000 0.596 134 R N 2.523 123.279 120.500 0.426 0.000 2.474 134 R HA 0.272 4.611 4.340 -0.003 0.000 0.295 134 R C -1.244 175.487 176.300 0.720 0.000 0.980 134 R CA -1.788 54.616 56.100 0.507 0.000 0.934 134 R CB 1.290 31.816 30.300 0.376 0.000 1.101 134 R HN 0.193 nan 8.270 nan 0.000 0.469 135 P HA -0.119 nan 4.420 nan 0.000 0.222 135 P C -0.435 177.141 177.300 0.460 0.000 1.147 135 P CA 1.138 64.529 63.100 0.484 0.000 0.790 135 P CB 0.429 32.391 31.700 0.437 0.000 0.780 136 R N 0.082 120.816 120.500 0.390 0.000 2.202 136 R HA 0.046 4.385 4.340 -0.003 0.000 0.334 136 R C 1.224 177.644 176.300 0.200 0.000 1.036 136 R CA -0.524 55.670 56.100 0.156 0.000 0.878 136 R CB 0.247 30.337 30.300 -0.349 0.000 1.067 136 R HN 0.264 nan 8.270 nan 0.000 0.457 137 W N 4.329 125.707 121.300 0.131 0.000 2.290 137 W HA -0.346 4.312 4.660 -0.002 0.000 0.323 137 W C 1.218 177.685 176.519 -0.087 0.000 1.260 137 W CA 2.587 59.941 57.345 0.015 0.000 1.266 137 W CB -0.122 29.366 29.460 0.046 0.000 1.149 137 W HN 0.683 nan 8.180 nan 0.000 0.482 138 A N -0.019 122.840 122.820 0.065 0.000 2.042 138 A HA -0.249 4.069 4.320 -0.003 0.000 0.222 138 A C 1.890 179.407 177.584 -0.112 0.000 1.167 138 A CA 1.908 53.930 52.037 -0.025 0.000 0.649 138 A CB -1.605 17.353 19.000 -0.071 0.000 0.809 138 A HN 0.497 nan 8.150 nan 0.000 0.457 139 F N -0.559 119.156 119.950 -0.392 0.000 2.765 139 F HA 0.081 4.607 4.527 -0.002 0.000 0.302 139 F C 0.727 175.896 175.800 -1.053 0.000 1.111 139 F CA -0.491 56.867 58.000 -1.070 0.000 1.359 139 F CB 0.132 38.734 39.000 -0.664 0.000 1.097 139 F HN 0.141 nan 8.300 nan 0.000 0.577 140 N N 1.821 120.273 118.700 -0.413 0.000 3.254 140 N HA 0.015 4.754 4.740 -0.003 0.000 0.308 140 N C -0.899 174.486 175.510 -0.209 0.000 1.281 140 N CA 0.097 52.957 53.050 -0.315 0.000 1.212 140 N CB -0.142 38.158 38.487 -0.311 0.000 1.478 140 N HN 0.288 nan 8.380 nan 0.000 0.548 141 W N 0.377 121.670 121.300 -0.013 0.000 2.578 141 W HA 0.554 5.211 4.660 -0.004 0.000 0.364 141 W C 0.412 176.929 176.519 -0.003 0.000 1.144 141 W CA -0.635 56.690 57.345 -0.033 0.000 1.242 141 W CB 0.251 29.696 29.460 -0.025 0.000 1.382 141 W HN 0.012 nan 8.180 nan 0.000 0.625 142 D N -0.766 119.839 120.400 0.342 0.000 3.935 142 D HA -0.311 4.328 4.640 -0.003 0.000 0.149 142 D C 1.635 178.014 176.300 0.132 0.000 0.932 142 D CA 3.015 57.137 54.000 0.203 0.000 1.083 142 D CB -1.736 39.207 40.800 0.239 0.000 0.549 142 D HN 0.667 nan 8.370 nan 0.000 0.577 143 T N -1.453 113.179 114.554 0.130 0.000 3.007 143 T HA -0.045 4.303 4.350 -0.003 0.000 0.270 143 T C 1.421 176.187 174.700 0.110 0.000 1.107 143 T CA 1.573 63.729 62.100 0.095 0.000 1.118 143 T CB -0.071 68.859 68.868 0.104 0.000 0.889 143 T HN 0.336 nan 8.240 nan 0.000 0.506 144 K N 0.801 121.292 120.400 0.152 0.000 2.400 144 K HA 0.065 4.383 4.320 -0.003 0.000 0.194 144 K C 1.610 178.267 176.600 0.096 0.000 1.033 144 K CA 0.639 57.061 56.287 0.226 0.000 1.021 144 K CB -0.065 32.546 32.500 0.185 0.000 0.808 144 K HN 0.288 nan 8.250 nan 0.000 0.505 145 D N 1.923 122.323 120.400 -0.001 0.000 2.351 145 D HA -0.140 4.498 4.640 -0.003 0.000 0.216 145 D C 1.535 177.728 176.300 -0.178 0.000 0.968 145 D CA 0.410 54.345 54.000 -0.109 0.000 0.899 145 D CB -0.020 40.744 40.800 -0.060 0.000 0.907 145 D HN 0.186 nan 8.370 nan 0.000 0.514 146 I N -0.587 119.858 120.570 -0.208 0.000 2.264 146 I HA -0.330 3.839 4.170 -0.003 0.000 0.248 146 I C 1.273 177.139 176.117 -0.419 0.000 1.111 146 I CA 1.217 62.298 61.300 -0.365 0.000 1.382 146 I CB -0.094 37.619 38.000 -0.479 0.000 1.060 146 I HN 0.101 nan 8.210 nan 0.000 0.418 147 Y N 0.742 120.978 120.300 -0.106 0.000 2.242 147 Y HA -0.177 4.371 4.550 -0.003 0.000 0.291 147 Y C 2.708 178.393 175.900 -0.359 0.000 1.137 147 Y CA 1.285 59.308 58.100 -0.128 0.000 1.181 147 Y CB -0.386 38.004 38.460 -0.118 0.000 0.989 147 Y HN 0.063 nan 8.280 nan 0.000 0.527 148 R N 0.130 120.354 120.500 -0.459 0.000 2.062 148 R HA -0.165 4.173 4.340 -0.003 0.000 0.231 148 R C 2.195 178.394 176.300 -0.169 0.000 1.136 148 R CA 1.644 57.343 56.100 -0.670 0.000 0.948 148 R CB -0.534 29.166 30.300 -0.999 0.000 0.845 148 R HN 0.432 nan 8.270 nan 0.000 0.430 149 Q N 0.152 119.854 119.800 -0.163 0.000 2.077 149 Q HA -0.153 4.186 4.340 -0.003 0.000 0.206 149 Q C 2.141 178.103 176.000 -0.064 0.000 0.989 149 Q CA 1.401 57.149 55.803 -0.091 0.000 0.853 149 Q CB -0.071 28.584 28.738 -0.138 0.000 0.907 149 Q HN 0.133 nan 8.270 nan 0.000 0.418 150 R N 0.035 120.464 120.500 -0.117 0.000 2.148 150 R HA 0.043 4.381 4.340 -0.003 0.000 0.223 150 R C 2.268 178.605 176.300 0.062 0.000 1.088 150 R CA 0.768 56.828 56.100 -0.068 0.000 0.985 150 R CB -0.644 29.575 30.300 -0.134 0.000 0.880 150 R HN 0.161 nan 8.270 nan 0.000 0.451 151 S N 0.855 116.628 115.700 0.122 0.000 2.368 151 S HA -0.076 4.393 4.470 -0.003 0.000 0.225 151 S C 1.920 176.636 174.600 0.193 0.000 1.030 151 S CA 1.083 59.415 58.200 0.221 0.000 0.999 151 S CB -0.045 63.413 63.200 0.431 0.000 0.844 151 S HN 0.333 nan 8.310 nan 0.000 0.459 152 R N 1.251 121.875 120.500 0.206 0.000 2.073 152 R HA -0.031 4.307 4.340 -0.003 0.000 0.234 152 R C 2.617 178.972 176.300 0.092 0.000 1.134 152 R CA 1.293 57.488 56.100 0.158 0.000 0.952 152 R CB -0.617 29.780 30.300 0.162 0.000 0.850 152 R HN 0.398 nan 8.270 nan 0.000 0.433 153 A N 1.257 124.109 122.820 0.054 0.000 1.948 153 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 153 A C 2.102 179.692 177.584 0.010 0.000 1.177 153 A CA 1.283 53.330 52.037 0.017 0.000 0.636 153 A CB -0.451 18.539 19.000 -0.017 0.000 0.815 153 A HN 0.221 nan 8.150 nan 0.000 0.449 154 L N 0.055 121.294 121.223 0.028 0.000 2.109 154 L HA -0.090 4.248 4.340 -0.003 0.000 0.207 154 L C 2.580 179.441 176.870 -0.015 0.000 1.086 154 L CA 2.112 56.957 54.840 0.009 0.000 0.760 154 L CB -0.270 41.810 42.059 0.034 0.000 0.910 154 L HN 0.388 nan 8.230 nan 0.000 0.437 155 V N -3.392 116.535 119.914 0.021 0.000 2.649 155 V HA -0.154 3.965 4.120 -0.003 0.000 0.248 155 V C 2.334 178.393 176.094 -0.059 0.000 1.054 155 V CA 1.310 63.619 62.300 0.014 0.000 1.073 155 V CB -0.769 31.117 31.823 0.106 0.000 0.699 155 V HN 0.470 nan 8.190 nan 0.000 0.463 156 Q N 1.449 121.245 119.800 -0.006 0.000 2.124 156 Q HA -0.003 4.335 4.340 -0.003 0.000 0.202 156 Q C 2.163 178.112 176.000 -0.085 0.000 0.977 156 Q CA 2.402 58.195 55.803 -0.016 0.000 0.850 156 Q CB -0.768 27.991 28.738 0.035 0.000 0.901 156 Q HN 0.764 nan 8.270 nan 0.000 0.429 157 A N -0.415 122.350 122.820 -0.092 0.000 1.968 157 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 157 A C 1.985 179.447 177.584 -0.202 0.000 1.169 157 A CA 1.542 53.509 52.037 -0.117 0.000 0.638 157 A CB -0.481 18.468 19.000 -0.085 0.000 0.812 157 A HN 0.424 nan 8.150 nan 0.000 0.446 158 Q N -0.215 119.412 119.800 -0.290 0.000 2.269 158 Q HA -0.042 4.296 4.340 -0.003 0.000 0.201 158 Q C -0.163 175.301 176.000 -0.894 0.000 0.946 158 Q CA 1.058 56.548 55.803 -0.521 0.000 0.877 158 Q CB 0.060 28.487 28.738 -0.520 0.000 0.963 158 Q HN 0.738 nan 8.270 nan 0.000 0.472 159 H N -0.894 117.848 119.070 -0.547 0.000 2.761 159 H HA 0.232 4.788 4.556 -0.001 0.000 0.263 159 H C -2.217 172.800 175.328 -0.519 0.000 1.292 159 H CA -1.836 53.724 56.048 -0.814 0.000 1.540 159 H CB 1.653 30.171 29.762 -2.073 0.000 1.569 159 H HN 0.161 nan 8.280 nan 0.000 0.510 160 P HA -0.064 nan 4.420 nan 0.000 0.225 160 P C 0.324 177.647 177.300 0.039 0.000 1.156 160 P CA 0.932 63.996 63.100 -0.059 0.000 0.787 160 P CB 0.497 32.164 31.700 -0.056 0.000 0.802 161 D N -0.700 119.757 120.400 0.095 0.000 2.973 161 D HA 0.116 4.755 4.640 -0.003 0.000 0.263 161 D C -0.798 175.753 176.300 0.419 0.000 1.266 161 D CA -0.031 54.084 54.000 0.192 0.000 0.975 161 D CB -0.143 40.748 40.800 0.153 0.000 1.032 161 D HN 0.090 nan 8.370 nan 0.000 0.510 162 W N 2.401 123.718 121.300 0.028 0.000 2.781 162 W HA 0.289 4.951 4.660 0.002 0.000 0.333 162 W C -2.113 174.409 176.519 0.005 0.000 1.047 162 W CA -2.323 55.030 57.345 0.013 0.000 1.236 162 W CB 1.048 30.520 29.460 0.020 0.000 1.394 162 W HN -0.046 nan 8.180 nan 0.000 0.466 163 P HA 0.164 nan 4.420 nan 0.000 0.272 163 P C 0.433 177.761 177.300 0.047 0.000 1.230 163 P CA 0.153 63.279 63.100 0.043 0.000 0.788 163 P CB 1.031 32.716 31.700 -0.025 0.000 0.949 164 A N 3.802 126.648 122.820 0.043 0.000 1.865 164 A HA -0.107 4.212 4.320 -0.003 0.000 0.217 164 A C -0.363 177.239 177.584 0.031 0.000 1.191 164 A CA 1.815 53.882 52.037 0.050 0.000 0.623 164 A CB -2.464 16.562 19.000 0.045 0.000 0.826 164 A HN 0.536 nan 8.150 nan 0.000 0.444 165 P HA -0.123 nan 4.420 nan 0.000 0.230 165 P C 1.224 178.486 177.300 -0.062 0.000 1.158 165 P CA 1.459 64.546 63.100 -0.023 0.000 0.769 165 P CB 0.011 31.692 31.700 -0.032 0.000 0.807 166 Q N 0.853 120.603 119.800 -0.083 0.000 2.204 166 Q HA -0.046 4.292 4.340 -0.003 0.000 0.198 166 Q C 2.007 177.972 176.000 -0.058 0.000 0.946 166 Q CA 0.941 56.641 55.803 -0.172 0.000 0.859 166 Q CB -0.534 27.998 28.738 -0.343 0.000 0.946 166 Q HN 0.091 nan 8.270 nan 0.000 0.474 167 V N -0.890 119.081 119.914 0.096 0.000 2.548 167 V HA -0.131 3.987 4.120 -0.003 0.000 0.249 167 V C 2.046 178.189 176.094 0.080 0.000 1.055 167 V CA 1.876 64.299 62.300 0.205 0.000 1.065 167 V CB -0.578 31.386 31.823 0.235 0.000 0.681 167 V HN 0.427 nan 8.190 nan 0.000 0.462 168 E N 1.993 122.207 120.200 0.023 0.000 2.015 168 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 168 E C 2.176 178.643 176.600 -0.222 0.000 0.991 168 E CA 2.113 58.489 56.400 -0.041 0.000 0.802 168 E CB -0.845 28.863 29.700 0.013 0.000 0.759 168 E HN 0.605 nan 8.360 nan 0.000 0.447 169 A N 0.284 122.999 122.820 -0.174 0.000 1.940 169 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 169 A C 2.507 179.975 177.584 -0.193 0.000 1.176 169 A CA 1.819 53.731 52.037 -0.208 0.000 0.631 169 A CB -0.787 18.123 19.000 -0.150 0.000 0.814 169 A HN 0.242 nan 8.150 nan 0.000 0.446 170 V N -0.504 119.347 119.914 -0.105 0.000 2.453 170 V HA -0.151 3.967 4.120 -0.003 0.000 0.247 170 V C 2.995 179.052 176.094 -0.061 0.000 1.048 170 V CA 1.627 63.908 62.300 -0.031 0.000 1.049 170 V CB -1.078 30.828 31.823 0.139 0.000 0.672 170 V HN 0.620 nan 8.190 nan 0.000 0.457 171 A N -0.368 122.391 122.820 -0.101 0.000 1.858 171 A HA -0.320 3.999 4.320 -0.003 0.000 0.216 171 A C 2.244 179.588 177.584 -0.399 0.000 1.190 171 A CA 2.193 54.153 52.037 -0.128 0.000 0.617 171 A CB -0.618 18.369 19.000 -0.021 0.000 0.827 171 A HN 0.572 nan 8.150 nan 0.000 0.443 172 Q N -0.582 118.659 119.800 -0.931 0.000 2.096 172 Q HA -0.257 4.082 4.340 -0.003 0.000 0.204 172 Q C 1.247 177.037 176.000 -0.350 0.000 0.982 172 Q CA 2.114 57.246 55.803 -1.119 0.000 0.850 172 Q CB -0.165 27.824 28.738 -1.248 0.000 0.901 172 Q HN 0.610 nan 8.270 nan 0.000 0.422 173 D N -0.317 119.936 120.400 -0.245 0.000 2.149 173 D HA -0.118 4.521 4.640 -0.003 0.000 0.201 173 D C 1.803 178.056 176.300 -0.077 0.000 0.972 173 D CA 0.877 54.801 54.000 -0.127 0.000 0.835 173 D CB -0.079 40.656 40.800 -0.110 0.000 0.966 173 D HN 0.380 nan 8.370 nan 0.000 0.476 174 Q N -0.694 119.076 119.800 -0.051 0.000 2.079 174 Q HA -0.104 4.234 4.340 -0.003 0.000 0.200 174 Q C 2.001 177.989 176.000 -0.020 0.000 0.974 174 Q CA 0.680 56.470 55.803 -0.022 0.000 0.840 174 Q CB -0.127 28.619 28.738 0.014 0.000 0.898 174 Q HN 0.252 nan 8.270 nan 0.000 0.430 175 F N 1.633 121.545 119.950 -0.063 0.000 2.046 175 F HA -0.258 4.267 4.527 -0.003 0.000 0.297 175 F C 2.208 177.968 175.800 -0.067 0.000 1.123 175 F CA 1.789 59.770 58.000 -0.032 0.000 1.199 175 F CB -0.186 38.951 39.000 0.229 0.000 0.972 175 F HN 0.022 nan 8.300 nan 0.000 0.474 176 Q N 0.021 119.778 119.800 -0.072 0.000 2.084 176 Q HA -0.105 4.233 4.340 -0.003 0.000 0.202 176 Q C 2.508 178.351 176.000 -0.260 0.000 0.978 176 Q CA 1.263 56.981 55.803 -0.141 0.000 0.844 176 Q CB -0.852 27.934 28.738 0.079 0.000 0.898 176 Q HN 0.636 nan 8.270 nan 0.000 0.426 177 G N 1.080 109.756 108.800 -0.206 0.000 2.480 177 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.216 177 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.216 177 G C 1.522 176.274 174.900 -0.246 0.000 1.200 177 G CA 1.162 46.132 45.100 -0.216 0.000 0.782 177 G HN 0.439 nan 8.290 nan 0.000 0.554 178 A N 1.234 123.906 122.820 -0.248 0.000 1.883 178 A HA 0.143 4.462 4.320 -0.003 0.000 0.217 178 A C 2.869 180.269 177.584 -0.306 0.000 1.186 178 A CA 2.761 54.660 52.037 -0.229 0.000 0.624 178 A CB -1.027 17.779 19.000 -0.323 0.000 0.822 178 A HN 1.004 nan 8.150 nan 0.000 0.444 179 A N -0.439 122.006 122.820 -0.625 0.000 1.940 179 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 179 A C 2.268 179.796 177.584 -0.094 0.000 1.176 179 A CA 2.007 53.727 52.037 -0.527 0.000 0.631 179 A CB -0.498 18.060 19.000 -0.736 0.000 0.814 179 A HN 0.614 nan 8.150 nan 0.000 0.446 180 R N -0.557 119.732 120.500 -0.353 0.000 2.073 180 R HA 0.001 4.339 4.340 -0.003 0.000 0.229 180 R C 2.309 178.323 176.300 -0.478 0.000 1.120 180 R CA 1.354 56.952 56.100 -0.836 0.000 0.967 180 R CB -0.433 29.122 30.300 -1.241 0.000 0.862 180 R HN 0.397 nan 8.270 nan 0.000 0.436 181 A N 0.305 122.987 122.820 -0.229 0.000 1.908 181 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 181 A C 1.779 179.404 177.584 0.068 0.000 1.181 181 A CA 1.333 53.318 52.037 -0.088 0.000 0.627 181 A CB -0.977 17.999 19.000 -0.039 0.000 0.818 181 A HN 0.569 nan 8.150 nan 0.000 0.445 182 W N -0.503 120.792 121.300 -0.008 0.000 2.381 182 W HA -0.057 4.602 4.660 -0.003 0.000 0.301 182 W C 2.596 179.335 176.519 0.367 0.000 1.205 182 W CA 1.598 59.049 57.345 0.177 0.000 1.285 182 W CB -0.420 29.159 29.460 0.197 0.000 1.133 182 W HN 0.240 nan 8.180 nan 0.000 0.521 183 M N -0.871 119.084 119.600 0.592 0.000 2.160 183 M HA -0.046 4.432 4.480 -0.003 0.000 0.264 183 M C 2.365 178.940 176.300 0.458 0.000 1.073 183 M CA 1.684 57.309 55.300 0.542 0.000 1.142 183 M CB -0.872 31.928 32.600 0.333 0.000 1.358 183 M HN -0.014 nan 8.290 nan 0.000 0.422 184 A N 0.625 123.673 122.820 0.380 0.000 1.877 184 A HA -0.068 4.251 4.320 -0.003 0.000 0.216 184 A C 2.318 179.968 177.584 0.109 0.000 1.186 184 A CA 1.987 54.184 52.037 0.266 0.000 0.620 184 A CB -1.575 17.520 19.000 0.159 0.000 0.822 184 A HN 0.547 nan 8.150 nan 0.000 0.443 185 G N -1.349 107.492 108.800 0.069 0.000 2.422 185 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.218 185 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.218 185 G C 1.557 176.442 174.900 -0.025 0.000 1.146 185 G CA 1.633 46.732 45.100 -0.002 0.000 0.769 185 G HN 0.438 nan 8.290 nan 0.000 0.547 186 T N 1.293 115.880 114.554 0.055 0.000 2.701 186 T HA -0.004 4.345 4.350 -0.003 0.000 0.263 186 T C 2.421 176.943 174.700 -0.295 0.000 1.040 186 T CA 0.781 62.855 62.100 -0.043 0.000 1.147 186 T CB -0.231 68.713 68.868 0.127 0.000 0.865 186 T HN 0.121 nan 8.240 nan 0.000 0.426 187 L N 0.805 121.895 121.223 -0.222 0.000 2.012 187 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 187 L C 2.941 179.583 176.870 -0.381 0.000 1.073 187 L CA 1.580 56.220 54.840 -0.333 0.000 0.748 187 L CB -0.535 41.473 42.059 -0.086 0.000 0.891 187 L HN 0.359 nan 8.230 nan 0.000 0.431 188 Q N -0.087 119.589 119.800 -0.206 0.000 2.050 188 Q HA -0.266 4.073 4.340 -0.003 0.000 0.202 188 Q C 2.271 178.115 176.000 -0.261 0.000 0.980 188 Q CA 1.674 57.369 55.803 -0.180 0.000 0.840 188 Q CB -0.108 28.579 28.738 -0.084 0.000 0.898 188 Q HN 0.346 nan 8.270 nan 0.000 0.424 189 L N 0.454 121.510 121.223 -0.277 0.000 2.046 189 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 189 L C 2.111 178.674 176.870 -0.510 0.000 1.077 189 L CA 2.438 57.099 54.840 -0.299 0.000 0.747 189 L CB -1.183 40.740 42.059 -0.226 0.000 0.896 189 L HN 0.309 nan 8.230 nan 0.000 0.432 190 G N -0.677 107.598 108.800 -0.876 0.000 2.491 190 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.218 190 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.218 190 G C 1.848 176.052 174.900 -1.159 0.000 1.180 190 G CA 0.904 45.037 45.100 -1.612 0.000 0.774 190 G HN 0.427 nan 8.290 nan 0.000 0.562 191 R N 0.589 120.517 120.500 -0.954 0.000 2.092 191 R HA 0.061 4.399 4.340 -0.003 0.000 0.231 191 R C 2.910 179.143 176.300 -0.112 0.000 1.119 191 R CA 1.300 57.218 56.100 -0.303 0.000 0.970 191 R CB -0.391 29.819 30.300 -0.151 0.000 0.864 191 R HN 0.299 nan 8.270 nan 0.000 0.440 192 A N 1.174 123.894 122.820 -0.167 0.000 1.883 192 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 192 A C 2.166 179.703 177.584 -0.080 0.000 1.186 192 A CA 1.297 53.279 52.037 -0.092 0.000 0.624 192 A CB -0.491 18.454 19.000 -0.091 0.000 0.822 192 A HN 0.342 nan 8.150 nan 0.000 0.444 193 L N -1.758 119.376 121.223 -0.149 0.000 2.162 193 L HA 0.031 4.369 4.340 -0.003 0.000 0.205 193 L C 0.677 177.552 176.870 0.009 0.000 1.086 193 L CA 0.535 55.288 54.840 -0.145 0.000 0.778 193 L CB -0.085 41.787 42.059 -0.312 0.000 0.928 193 L HN 0.181 nan 8.230 nan 0.000 0.446 194 R N 0.178 120.765 120.500 0.146 0.000 2.564 194 R HA 0.226 4.564 4.340 -0.003 0.000 0.282 194 R C -2.028 174.501 176.300 0.382 0.000 1.573 194 R CA -1.730 54.561 56.100 0.319 0.000 1.588 194 R CB 0.385 30.982 30.300 0.495 0.000 1.154 194 R HN 0.007 nan 8.270 nan 0.000 0.606 195 P HA -0.052 nan 4.420 nan 0.000 0.230 195 P C 0.594 178.020 177.300 0.211 0.000 1.158 195 P CA 0.762 63.977 63.100 0.192 0.000 0.769 195 P CB 0.383 32.151 31.700 0.114 0.000 0.807 196 R N -0.536 120.079 120.500 0.193 0.000 2.334 196 R HA 0.213 4.552 4.340 -0.003 0.000 0.216 196 R C 1.315 177.655 176.300 0.067 0.000 0.905 196 R CA -0.050 56.117 56.100 0.113 0.000 1.064 196 R CB 0.045 30.375 30.300 0.049 0.000 1.046 196 R HN 0.134 nan 8.270 nan 0.000 0.508 197 G N 0.934 109.839 108.800 0.174 0.000 2.441 197 G HA2 0.180 4.138 3.960 -0.003 0.000 0.243 197 G HA3 0.180 4.138 3.960 -0.003 0.000 0.243 197 G C -0.057 174.787 174.900 -0.093 0.000 1.281 197 G CA -0.488 44.575 45.100 -0.063 0.000 0.854 197 G HN 0.144 nan 8.290 nan 0.000 0.560 198 L N 2.239 123.367 121.223 -0.158 0.000 2.466 198 L HA 0.207 4.546 4.340 -0.003 0.000 0.248 198 L C -0.378 176.542 176.870 0.082 0.000 1.240 198 L CA -0.594 54.249 54.840 0.005 0.000 1.180 198 L CB -0.096 41.976 42.059 0.021 0.000 1.413 198 L HN 0.488 nan 8.230 nan 0.000 0.406 199 W N 1.847 123.228 121.300 0.134 0.000 2.266 199 W HA 0.521 5.179 4.660 -0.003 0.000 0.317 199 W C 0.867 177.443 176.519 0.094 0.000 1.310 199 W CA 0.175 57.570 57.345 0.083 0.000 1.207 199 W CB 1.379 30.832 29.460 -0.013 0.000 1.199 199 W HN 0.383 nan 8.180 nan 0.000 0.544 200 G N 1.941 110.951 108.800 0.349 0.000 2.523 200 G HA2 0.543 4.501 3.960 -0.003 0.000 0.291 200 G HA3 0.543 4.501 3.960 -0.003 0.000 0.291 200 G C -2.116 172.873 174.900 0.148 0.000 1.450 200 G CA -1.188 44.082 45.100 0.284 0.000 0.790 200 G HN 0.187 nan 8.290 nan 0.000 0.496 201 F N 0.438 120.529 119.950 0.235 0.000 2.394 201 F HA 0.437 4.963 4.527 -0.002 0.000 0.340 201 F C 0.506 176.490 175.800 0.306 0.000 1.105 201 F CA -0.494 57.604 58.000 0.162 0.000 1.124 201 F CB 1.421 40.417 39.000 -0.005 0.000 1.145 201 F HN 0.551 nan 8.300 nan 0.000 0.505 202 Y N 2.234 122.669 120.300 0.226 0.000 2.620 202 Y HA 0.339 4.888 4.550 -0.002 0.000 0.330 202 Y C 0.919 176.869 175.900 0.082 0.000 1.186 202 Y CA 0.488 58.577 58.100 -0.019 0.000 1.467 202 Y CB 0.471 38.711 38.460 -0.368 0.000 1.262 202 Y HN 0.842 nan 8.280 nan 0.000 0.550 203 G N 4.140 112.298 108.800 -1.071 0.000 2.141 203 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.242 203 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.242 203 G C -0.574 173.932 174.900 -0.658 0.000 0.982 203 G CA -0.015 44.439 45.100 -1.077 0.000 0.662 203 G HN 0.568 nan 8.290 nan 0.000 0.527 204 F N 1.502 121.361 119.950 -0.150 0.000 2.520 204 F HA 0.599 5.124 4.527 -0.003 0.000 0.322 204 F C -1.697 174.087 175.800 -0.027 0.000 1.103 204 F CA -2.291 55.741 58.000 0.054 0.000 0.926 204 F CB 2.470 41.648 39.000 0.298 0.000 1.154 204 F HN -0.133 nan 8.300 nan 0.000 0.453 205 P HA 0.077 nan 4.420 nan 0.000 0.274 205 P C -1.185 175.972 177.300 -0.239 0.000 1.246 205 P CA -0.181 62.930 63.100 0.018 0.000 0.795 205 P CB 1.234 32.778 31.700 -0.261 0.000 1.006 206 D N -0.154 120.033 120.400 -0.355 0.000 2.256 206 D HA 0.126 4.764 4.640 -0.003 0.000 0.246 206 D C 0.344 176.265 176.300 -0.631 0.000 1.042 206 D CA -0.547 53.048 54.000 -0.676 0.000 0.841 206 D CB 1.644 41.746 40.800 -1.162 0.000 1.223 206 D HN 0.261 nan 8.370 nan 0.000 0.470 207 c N 3.493 121.766 118.600 -0.544 0.000 2.634 207 c HA 0.163 4.731 4.570 -0.003 0.000 0.268 207 c C 0.856 174.779 174.090 -0.279 0.000 1.322 207 c CA -0.081 56.059 56.329 -0.316 0.000 1.737 207 c CB -1.789 40.570 42.510 -0.253 0.000 1.976 207 c HN 0.782 nan 8.230 nan 0.000 0.547 208 Y N 1.846 121.928 120.300 -0.363 0.000 3.491 208 Y HA -0.214 4.335 4.550 -0.002 0.000 0.215 208 Y C 0.619 176.244 175.900 -0.458 0.000 1.219 208 Y CA 0.850 58.727 58.100 -0.371 0.000 1.485 208 Y CB -2.419 36.028 38.460 -0.022 0.000 1.450 208 Y HN 0.720 nan 8.280 nan 0.000 0.603 209 N N -0.562 117.826 118.700 -0.520 0.000 2.802 209 N HA 0.061 4.800 4.740 -0.003 0.000 0.288 209 N C -0.083 175.261 175.510 -0.278 0.000 1.268 209 N CA -0.220 52.681 53.050 -0.249 0.000 1.035 209 N CB -0.753 37.648 38.487 -0.145 0.000 1.353 209 N HN 0.532 nan 8.380 nan 0.000 0.522 210 Y N 0.068 120.277 120.300 -0.152 0.000 2.471 210 Y HA 0.036 4.585 4.550 -0.003 0.000 0.286 210 Y C 0.438 175.822 175.900 -0.860 0.000 1.188 210 Y CA -0.599 57.078 58.100 -0.706 0.000 1.286 210 Y CB 0.032 38.340 38.460 -0.254 0.000 1.072 210 Y HN 0.154 nan 8.280 nan 0.000 0.517 211 D N -0.037 120.188 120.400 -0.293 0.000 2.948 211 D HA -0.103 4.536 4.640 -0.003 0.000 0.241 211 D C 0.777 176.954 176.300 -0.205 0.000 1.198 211 D CA -0.044 53.879 54.000 -0.129 0.000 0.926 211 D CB -1.218 39.609 40.800 0.044 0.000 1.151 211 D HN 0.337 nan 8.370 nan 0.000 0.441 212 F N 0.096 119.874 119.950 -0.287 0.000 2.161 212 F HA -0.088 4.438 4.527 -0.002 0.000 0.300 212 F C 1.323 176.927 175.800 -0.327 0.000 1.089 212 F CA 0.303 57.921 58.000 -0.636 0.000 1.282 212 F CB -0.164 38.579 39.000 -0.428 0.000 1.010 212 F HN 0.001 nan 8.300 nan 0.000 0.485 213 L N 0.875 122.114 121.223 0.026 0.000 2.302 213 L HA 0.402 4.740 4.340 -0.003 0.000 0.285 213 L C -0.047 176.842 176.870 0.031 0.000 1.090 213 L CA -0.316 54.538 54.840 0.023 0.000 0.866 213 L CB 0.408 42.481 42.059 0.022 0.000 1.244 213 L HN -0.049 nan 8.230 nan 0.000 0.435 214 S N 2.711 118.445 115.700 0.057 0.000 2.560 214 S HA 0.446 4.915 4.470 -0.003 0.000 0.283 214 S C -2.241 172.415 174.600 0.092 0.000 1.141 214 S CA -0.747 57.499 58.200 0.075 0.000 0.902 214 S CB 1.817 65.084 63.200 0.111 0.000 1.104 214 S HN 0.290 nan 8.310 nan 0.000 0.454 215 P HA 0.004 nan 4.420 nan 0.000 0.214 215 P C 0.441 177.799 177.300 0.096 0.000 1.163 215 P CA 1.309 64.451 63.100 0.070 0.000 0.889 215 P CB -0.141 31.587 31.700 0.047 0.000 0.790 216 N N -1.743 117.010 118.700 0.088 0.000 2.410 216 N HA 0.008 4.747 4.740 -0.003 0.000 0.231 216 N C -0.363 175.197 175.510 0.083 0.000 1.172 216 N CA -0.328 52.765 53.050 0.070 0.000 0.849 216 N CB -0.808 37.700 38.487 0.035 0.000 1.116 216 N HN 0.122 nan 8.380 nan 0.000 0.485 217 Y N 1.211 121.525 120.300 0.024 0.000 2.713 217 Y HA -0.080 4.468 4.550 -0.003 0.000 0.341 217 Y C 1.572 177.486 175.900 0.023 0.000 1.167 217 Y CA 0.211 58.329 58.100 0.029 0.000 1.503 217 Y CB 0.201 38.709 38.460 0.079 0.000 1.199 217 Y HN 0.166 nan 8.280 nan 0.000 0.525 218 T N 0.715 114.944 114.554 -0.542 0.000 3.040 218 T HA 0.260 4.609 4.350 -0.003 0.000 0.250 218 T C 1.531 175.795 174.700 -0.726 0.000 1.058 218 T CA 0.308 62.135 62.100 -0.455 0.000 0.988 218 T CB -0.040 68.655 68.868 -0.288 0.000 0.993 218 T HN 1.109 nan 8.240 nan 0.000 0.519 219 G N 1.415 109.411 108.800 -1.341 0.000 2.212 219 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.266 219 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.266 219 G C -0.014 174.336 174.900 -0.917 0.000 0.978 219 G CA 0.164 44.732 45.100 -0.886 0.000 0.632 219 G HN 0.681 nan 8.290 nan 0.000 0.537 220 Q N -0.071 119.130 119.800 -0.999 0.000 2.330 220 Q HA 0.339 4.678 4.340 -0.003 0.000 0.279 220 Q C 0.815 176.629 176.000 -0.309 0.000 1.024 220 Q CA 0.219 55.616 55.803 -0.677 0.000 0.900 220 Q CB 0.597 29.107 28.738 -0.380 0.000 1.221 220 Q HN 0.454 nan 8.270 nan 0.000 0.396 221 c N 5.479 123.985 118.600 -0.158 0.000 2.638 221 c HA 0.144 4.713 4.570 -0.003 0.000 0.410 221 c C -1.657 172.420 174.090 -0.022 0.000 1.404 221 c CA -1.421 54.870 56.329 -0.064 0.000 1.651 221 c CB -1.339 41.167 42.510 -0.006 0.000 2.495 221 c HN 0.639 nan 8.230 nan 0.000 0.606 222 P HA 0.057 nan 4.420 nan 0.000 0.270 222 P C 0.933 178.276 177.300 0.071 0.000 1.221 222 P CA 0.701 63.818 63.100 0.028 0.000 0.788 222 P CB 0.378 32.105 31.700 0.045 0.000 0.904 223 S N 1.181 116.917 115.700 0.060 0.000 3.510 223 S HA -0.314 4.154 4.470 -0.003 0.000 0.538 223 S C 1.674 176.344 174.600 0.116 0.000 0.917 223 S CA 1.713 59.961 58.200 0.080 0.000 3.392 223 S CB -2.222 61.025 63.200 0.078 0.000 2.355 223 S HN 0.713 nan 8.310 nan 0.000 0.519 224 G N 0.242 109.130 108.800 0.147 0.000 3.327 224 G HA2 0.459 4.417 3.960 -0.003 0.000 0.240 224 G HA3 0.459 4.417 3.960 -0.003 0.000 0.240 224 G C 0.931 175.990 174.900 0.264 0.000 1.222 224 G CA 0.310 45.514 45.100 0.174 0.000 0.871 224 G HN 0.471 nan 8.290 nan 0.000 0.525 225 I N 0.759 121.503 120.570 0.290 0.000 2.162 225 I HA -0.030 4.138 4.170 -0.003 0.000 0.238 225 I C 2.669 179.012 176.117 0.376 0.000 1.076 225 I CA 0.897 62.452 61.300 0.423 0.000 1.353 225 I CB -0.964 37.234 38.000 0.330 0.000 1.063 225 I HN 0.183 nan 8.210 nan 0.000 0.408 226 R N 0.825 121.466 120.500 0.234 0.000 2.117 226 R HA -0.161 4.177 4.340 -0.003 0.000 0.243 226 R C 2.303 178.726 176.300 0.204 0.000 1.143 226 R CA 1.639 57.852 56.100 0.189 0.000 0.968 226 R CB -0.460 29.912 30.300 0.119 0.000 0.863 226 R HN 0.395 nan 8.270 nan 0.000 0.444 227 A N 0.891 123.826 122.820 0.191 0.000 1.898 227 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 227 A C 2.042 179.736 177.584 0.184 0.000 1.181 227 A CA 1.034 53.169 52.037 0.165 0.000 0.620 227 A CB -0.213 18.866 19.000 0.133 0.000 0.819 227 A HN 0.187 nan 8.150 nan 0.000 0.442 228 Q N 0.227 120.162 119.800 0.224 0.000 2.084 228 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 228 Q C 1.718 177.885 176.000 0.278 0.000 0.978 228 Q CA 1.417 57.325 55.803 0.173 0.000 0.844 228 Q CB -0.575 28.173 28.738 0.017 0.000 0.898 228 Q HN 0.653 nan 8.270 nan 0.000 0.426 229 N N 1.355 120.306 118.700 0.418 0.000 2.166 229 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 229 N C 1.248 177.040 175.510 0.469 0.000 1.019 229 N CA 1.132 54.481 53.050 0.500 0.000 0.856 229 N CB -0.285 38.462 38.487 0.433 0.000 0.993 229 N HN 0.254 nan 8.380 nan 0.000 0.426 230 D N 1.021 121.607 120.400 0.310 0.000 2.149 230 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 230 D C 1.604 178.024 176.300 0.201 0.000 0.990 230 D CA 0.851 55.001 54.000 0.250 0.000 0.839 230 D CB -0.211 40.692 40.800 0.172 0.000 0.948 230 D HN 0.270 nan 8.370 nan 0.000 0.460 231 Q N -0.215 119.688 119.800 0.172 0.000 2.500 231 Q HA 0.031 4.369 4.340 -0.003 0.000 0.213 231 Q C 1.577 177.635 176.000 0.097 0.000 0.974 231 Q CA 0.257 56.149 55.803 0.149 0.000 0.918 231 Q CB 0.076 28.897 28.738 0.138 0.000 0.980 231 Q HN 0.409 nan 8.270 nan 0.000 0.505 232 L N -0.452 120.721 121.223 -0.084 0.000 2.791 232 L HA 0.210 4.549 4.340 -0.003 0.000 0.239 232 L C 1.759 177.937 176.870 -1.154 0.000 1.203 232 L CA -0.182 54.191 54.840 -0.778 0.000 1.002 232 L CB -0.028 41.544 42.059 -0.812 0.000 1.295 232 L HN 0.119 nan 8.230 nan 0.000 0.504 233 G N 1.094 109.682 108.800 -0.353 0.000 2.469 233 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.220 233 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.220 233 G C 1.332 176.102 174.900 -0.217 0.000 1.136 233 G CA 0.788 45.828 45.100 -0.100 0.000 0.759 233 G HN 0.702 nan 8.290 nan 0.000 0.562 234 W N 0.472 121.676 121.300 -0.160 0.000 2.325 234 W HA -0.088 4.569 4.660 -0.004 0.000 0.299 234 W C 1.781 178.174 176.519 -0.209 0.000 1.215 234 W CA 0.841 58.102 57.345 -0.139 0.000 1.244 234 W CB -1.202 28.188 29.460 -0.117 0.000 1.140 234 W HN 0.196 nan 8.180 nan 0.000 0.523 235 L N 0.931 121.381 121.223 -1.289 0.000 2.005 235 L HA -0.048 4.290 4.340 -0.003 0.000 0.207 235 L C 2.415 178.903 176.870 -0.637 0.000 1.072 235 L CA 1.912 55.959 54.840 -1.322 0.000 0.744 235 L CB -1.412 39.306 42.059 -2.236 0.000 0.895 235 L HN 0.084 nan 8.230 nan 0.000 0.433 236 W N -0.592 120.560 121.300 -0.246 0.000 2.363 236 W HA -0.036 4.622 4.660 -0.003 0.000 0.296 236 W C 2.355 178.849 176.519 -0.042 0.000 1.212 236 W CA 0.397 57.676 57.345 -0.111 0.000 1.260 236 W CB -1.084 28.323 29.460 -0.089 0.000 1.131 236 W HN 0.288 nan 8.180 nan 0.000 0.530 237 G N 0.133 109.002 108.800 0.116 0.000 2.422 237 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 237 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 237 G C 1.551 176.508 174.900 0.095 0.000 1.146 237 G CA 0.720 45.885 45.100 0.108 0.000 0.769 237 G HN 0.164 nan 8.290 nan 0.000 0.547 238 Q N 0.446 120.295 119.800 0.082 0.000 2.432 238 Q HA 0.129 4.468 4.340 -0.003 0.000 0.205 238 Q C 0.828 176.883 176.000 0.090 0.000 0.945 238 Q CA 0.097 55.951 55.803 0.085 0.000 0.924 238 Q CB 0.251 29.058 28.738 0.116 0.000 1.016 238 Q HN 0.336 nan 8.270 nan 0.000 0.503 239 S N 0.877 116.647 115.700 0.117 0.000 2.565 239 S HA 0.260 4.728 4.470 -0.003 0.000 0.274 239 S C 0.972 175.654 174.600 0.136 0.000 1.309 239 S CA -0.355 57.935 58.200 0.150 0.000 1.043 239 S CB 1.048 64.366 63.200 0.196 0.000 0.939 239 S HN 0.123 nan 8.310 nan 0.000 0.504 240 R N 0.513 121.108 120.500 0.160 0.000 2.476 240 R HA 0.467 4.805 4.340 -0.003 0.000 0.276 240 R C -0.010 176.317 176.300 0.045 0.000 0.941 240 R CA 0.062 56.238 56.100 0.126 0.000 1.088 240 R CB 0.270 30.689 30.300 0.199 0.000 1.216 240 R HN 0.650 nan 8.270 nan 0.000 0.533 241 A N 0.376 123.188 122.820 -0.012 0.000 2.610 241 A HA 0.696 5.014 4.320 -0.003 0.000 0.291 241 A C -1.497 175.873 177.584 -0.356 0.000 1.086 241 A CA -0.610 51.284 52.037 -0.237 0.000 0.677 241 A CB 1.244 20.014 19.000 -0.384 0.000 1.278 241 A HN 0.078 nan 8.150 nan 0.000 0.414 242 L N 0.476 121.405 121.223 -0.490 0.000 2.346 242 L HA 0.525 4.864 4.340 -0.003 0.000 0.276 242 L C -1.419 175.119 176.870 -0.553 0.000 1.006 242 L CA -0.381 54.232 54.840 -0.379 0.000 0.817 242 L CB 1.696 43.588 42.059 -0.280 0.000 1.272 242 L HN 0.803 nan 8.230 nan 0.000 0.421 243 Y N 2.750 123.089 120.300 0.064 0.000 2.553 243 Y HA 0.248 4.797 4.550 -0.003 0.000 0.369 243 Y C -2.148 173.725 175.900 -0.045 0.000 0.964 243 Y CA -2.218 55.948 58.100 0.110 0.000 1.156 243 Y CB 0.276 38.870 38.460 0.224 0.000 1.218 243 Y HN 0.347 nan 8.280 nan 0.000 0.630 244 P HA 0.000 nan 4.420 nan 0.000 0.272 244 P C 0.110 177.313 177.300 -0.162 0.000 1.223 244 P CA 0.055 63.054 63.100 -0.169 0.000 0.784 244 P CB 1.776 33.365 31.700 -0.186 0.000 0.923 245 S N 1.315 116.808 115.700 -0.344 0.000 2.480 245 S HA 0.461 4.929 4.470 -0.003 0.000 0.286 245 S C 0.684 175.188 174.600 -0.161 0.000 1.180 245 S CA -0.838 57.154 58.200 -0.347 0.000 1.075 245 S CB -0.610 62.217 63.200 -0.622 0.000 0.996 245 S HN 0.407 nan 8.310 nan 0.000 0.487 246 I N 2.159 122.737 120.570 0.013 0.000 3.283 246 I HA 0.427 4.595 4.170 -0.003 0.000 0.342 246 I C -1.071 175.334 176.117 0.481 0.000 1.510 246 I CA -0.911 60.498 61.300 0.182 0.000 1.006 246 I CB -0.192 37.896 38.000 0.146 0.000 1.596 246 I HN 0.350 nan 8.210 nan 0.000 0.509 247 Y N 2.040 122.581 120.300 0.401 0.000 2.610 247 Y HA 0.287 4.836 4.550 -0.002 0.000 0.332 247 Y C 0.547 176.725 175.900 0.462 0.000 1.201 247 Y CA -0.707 57.629 58.100 0.393 0.000 1.465 247 Y CB 0.331 39.007 38.460 0.359 0.000 1.283 247 Y HN 0.371 nan 8.280 nan 0.000 0.563 248 M N 6.182 126.079 119.600 0.495 0.000 2.066 248 M HA 0.324 4.803 4.480 -0.003 0.000 0.340 248 M C -2.363 174.092 176.300 0.258 0.000 1.053 248 M CA -1.745 53.753 55.300 0.330 0.000 0.983 248 M CB 1.244 34.000 32.600 0.261 0.000 1.520 248 M HN 0.301 nan 8.290 nan 0.000 0.428 249 P HA -0.024 nan 4.420 nan 0.000 0.267 249 P C 0.192 177.500 177.300 0.013 0.000 1.201 249 P CA 0.216 63.369 63.100 0.088 0.000 0.775 249 P CB 0.688 32.453 31.700 0.107 0.000 0.854 250 A N 3.163 125.974 122.820 -0.014 0.000 1.927 250 A HA -0.234 4.084 4.320 -0.003 0.000 0.220 250 A C 1.853 179.255 177.584 -0.304 0.000 1.185 250 A CA 2.705 54.651 52.037 -0.153 0.000 0.639 250 A CB -1.996 16.918 19.000 -0.144 0.000 0.820 250 A HN 0.517 nan 8.150 nan 0.000 0.451 251 V N -1.965 117.805 119.914 -0.240 0.000 2.828 251 V HA -0.176 3.943 4.120 -0.003 0.000 0.260 251 V C 2.167 178.016 176.094 -0.409 0.000 1.101 251 V CA 1.707 63.842 62.300 -0.275 0.000 1.123 251 V CB -1.048 30.661 31.823 -0.189 0.000 0.704 251 V HN 0.485 nan 8.190 nan 0.000 0.493 252 L N 0.034 120.953 121.223 -0.507 0.000 2.240 252 L HA 0.075 4.413 4.340 -0.003 0.000 0.211 252 L C 1.526 178.188 176.870 -0.346 0.000 1.106 252 L CA 0.582 55.137 54.840 -0.476 0.000 0.793 252 L CB -0.192 41.635 42.059 -0.387 0.000 0.927 252 L HN 0.435 nan 8.230 nan 0.000 0.446 253 E N 0.570 120.351 120.200 -0.699 0.000 2.585 253 E HA 0.009 4.357 4.350 -0.003 0.000 0.252 253 E C 1.003 177.423 176.600 -0.299 0.000 0.981 253 E CA 0.738 56.629 56.400 -0.848 0.000 0.943 253 E CB 0.110 29.145 29.700 -1.108 0.000 0.923 253 E HN 0.341 nan 8.360 nan 0.000 0.486 254 G N 3.167 111.909 108.800 -0.096 0.000 2.153 254 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.252 254 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.252 254 G C 0.303 175.185 174.900 -0.031 0.000 0.994 254 G CA 0.526 45.608 45.100 -0.031 0.000 0.698 254 G HN 0.710 nan 8.290 nan 0.000 0.521 255 T N -1.608 112.921 114.554 -0.041 0.000 2.919 255 T HA 0.641 4.989 4.350 -0.003 0.000 0.282 255 T C 1.292 176.007 174.700 0.026 0.000 1.020 255 T CA 0.682 62.767 62.100 -0.025 0.000 0.994 255 T CB 1.394 70.215 68.868 -0.078 0.000 1.180 255 T HN 0.998 nan 8.240 nan 0.000 0.566 256 G N 0.943 109.762 108.800 0.032 0.000 3.702 256 G HA2 0.272 4.231 3.960 -0.003 0.000 0.288 256 G HA3 0.272 4.231 3.960 -0.003 0.000 0.288 256 G C 0.587 175.520 174.900 0.055 0.000 1.193 256 G CA -0.312 44.816 45.100 0.047 0.000 0.952 256 G HN 0.668 nan 8.290 nan 0.000 0.544 257 K N -0.300 120.137 120.400 0.061 0.000 2.373 257 K HA 0.148 4.467 4.320 -0.003 0.000 0.200 257 K C 2.191 178.924 176.600 0.221 0.000 1.054 257 K CA 0.024 56.416 56.287 0.175 0.000 1.065 257 K CB 0.694 33.268 32.500 0.124 0.000 0.886 257 K HN 0.133 nan 8.250 nan 0.000 0.546 258 S N 1.789 117.562 115.700 0.121 0.000 2.374 258 S HA -0.269 4.199 4.470 -0.003 0.000 0.227 258 S C 1.988 176.743 174.600 0.260 0.000 1.037 258 S CA 1.530 59.860 58.200 0.217 0.000 1.024 258 S CB -0.122 63.229 63.200 0.252 0.000 0.861 258 S HN 0.360 nan 8.310 nan 0.000 0.456 259 Q N 0.524 120.337 119.800 0.021 0.000 2.079 259 Q HA -0.007 4.331 4.340 -0.003 0.000 0.200 259 Q C 2.066 178.157 176.000 0.152 0.000 0.974 259 Q CA 1.178 56.994 55.803 0.022 0.000 0.840 259 Q CB -0.174 28.420 28.738 -0.239 0.000 0.898 259 Q HN 0.553 nan 8.270 nan 0.000 0.430 260 M N -0.757 118.965 119.600 0.204 0.000 2.117 260 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 260 M C 1.955 178.496 176.300 0.402 0.000 1.065 260 M CA 1.494 56.964 55.300 0.283 0.000 1.114 260 M CB -0.528 32.205 32.600 0.222 0.000 1.361 260 M HN 0.283 nan 8.290 nan 0.000 0.408 261 Y N 1.361 121.872 120.300 0.352 0.000 2.070 261 Y HA -0.238 4.310 4.550 -0.003 0.000 0.280 261 Y C 2.164 178.218 175.900 0.257 0.000 1.148 261 Y CA 1.915 60.244 58.100 0.382 0.000 1.125 261 Y CB -0.591 38.187 38.460 0.531 0.000 0.975 261 Y HN -0.093 nan 8.280 nan 0.000 0.492 262 V N 1.289 121.297 119.914 0.157 0.000 2.295 262 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 262 V C 2.538 178.639 176.094 0.012 0.000 1.049 262 V CA 2.210 64.519 62.300 0.016 0.000 1.024 262 V CB -0.910 31.021 31.823 0.180 0.000 0.648 262 V HN 0.497 nan 8.190 nan 0.000 0.447 263 Q N 0.228 120.065 119.800 0.061 0.000 2.077 263 Q HA -0.271 4.067 4.340 -0.003 0.000 0.206 263 Q C 2.135 178.064 176.000 -0.119 0.000 0.989 263 Q CA 2.373 58.156 55.803 -0.034 0.000 0.853 263 Q CB -0.292 28.387 28.738 -0.097 0.000 0.907 263 Q HN 0.806 nan 8.270 nan 0.000 0.418 264 H N -0.855 118.184 119.070 -0.052 0.000 2.502 264 H HA 0.111 4.666 4.556 -0.002 0.000 0.283 264 H C 2.104 177.356 175.328 -0.126 0.000 1.015 264 H CA 0.943 56.943 56.048 -0.080 0.000 1.298 264 H CB 0.288 29.991 29.762 -0.099 0.000 1.411 264 H HN 0.195 nan 8.280 nan 0.000 0.556 265 R N -0.326 120.123 120.500 -0.085 0.000 2.075 265 R HA -0.037 4.302 4.340 -0.003 0.000 0.226 265 R C 2.028 178.245 176.300 -0.138 0.000 1.114 265 R CA 1.056 57.044 56.100 -0.186 0.000 0.972 265 R CB -0.090 30.014 30.300 -0.326 0.000 0.869 265 R HN 0.126 nan 8.270 nan 0.000 0.437 266 V N 1.200 121.072 119.914 -0.070 0.000 2.307 266 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 266 V C 2.464 178.585 176.094 0.044 0.000 1.045 266 V CA 1.963 64.254 62.300 -0.016 0.000 1.024 266 V CB -0.763 31.117 31.823 0.095 0.000 0.651 266 V HN 0.382 nan 8.190 nan 0.000 0.449 267 A N 0.095 122.956 122.820 0.069 0.000 1.948 267 A HA -0.307 4.012 4.320 -0.003 0.000 0.220 267 A C 2.186 179.790 177.584 0.034 0.000 1.177 267 A CA 2.302 54.395 52.037 0.094 0.000 0.636 267 A CB -0.544 18.435 19.000 -0.035 0.000 0.815 267 A HN 0.583 nan 8.150 nan 0.000 0.449 268 E N 0.105 120.275 120.200 -0.050 0.000 2.150 268 E HA -0.012 4.337 4.350 -0.003 0.000 0.193 268 E C 1.961 178.426 176.600 -0.226 0.000 0.985 268 E CA 1.408 57.741 56.400 -0.111 0.000 0.814 268 E CB -0.432 29.192 29.700 -0.126 0.000 0.752 268 E HN 0.486 nan 8.360 nan 0.000 0.466 269 A N -0.250 122.400 122.820 -0.283 0.000 1.873 269 A HA -0.104 4.214 4.320 -0.003 0.000 0.215 269 A C 2.071 179.392 177.584 -0.439 0.000 1.186 269 A CA 1.388 53.156 52.037 -0.449 0.000 0.616 269 A CB -0.984 17.719 19.000 -0.495 0.000 0.823 269 A HN 0.371 nan 8.150 nan 0.000 0.442 270 F N -0.349 119.505 119.950 -0.160 0.000 2.171 270 F HA -0.135 4.390 4.527 -0.003 0.000 0.300 270 F C 2.481 178.200 175.800 -0.136 0.000 1.090 270 F CA 1.625 59.549 58.000 -0.126 0.000 1.293 270 F CB -0.234 38.718 39.000 -0.080 0.000 1.013 270 F HN 0.161 nan 8.300 nan 0.000 0.486 271 R N 0.969 121.485 120.500 0.026 0.000 2.083 271 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 271 R C 2.323 178.565 176.300 -0.096 0.000 1.137 271 R CA 2.139 58.226 56.100 -0.022 0.000 0.951 271 R CB -0.533 29.751 30.300 -0.026 0.000 0.851 271 R HN 0.333 nan 8.270 nan 0.000 0.434 272 V N -1.770 117.988 119.914 -0.260 0.000 2.515 272 V HA 0.002 4.120 4.120 -0.003 0.000 0.250 272 V C 2.249 178.173 176.094 -0.283 0.000 1.058 272 V CA 1.542 63.597 62.300 -0.408 0.000 1.064 272 V CB -0.885 30.269 31.823 -1.116 0.000 0.675 272 V HN 0.361 nan 8.190 nan 0.000 0.461 273 A N 0.661 123.338 122.820 -0.239 0.000 1.877 273 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 273 A C 2.397 179.979 177.584 -0.003 0.000 1.186 273 A CA 2.340 54.324 52.037 -0.088 0.000 0.620 273 A CB -0.969 17.986 19.000 -0.075 0.000 0.822 273 A HN 0.463 nan 8.150 nan 0.000 0.443 274 V N -0.174 119.747 119.914 0.012 0.000 2.343 274 V HA -0.224 3.894 4.120 -0.003 0.000 0.247 274 V C 3.002 179.115 176.094 0.032 0.000 1.051 274 V CA 1.904 64.222 62.300 0.030 0.000 1.036 274 V CB -1.145 30.698 31.823 0.034 0.000 0.654 274 V HN 0.610 nan 8.190 nan 0.000 0.451 275 A N -0.312 122.527 122.820 0.031 0.000 2.067 275 A HA 0.077 4.395 4.320 -0.003 0.000 0.219 275 A C 2.120 179.756 177.584 0.086 0.000 1.158 275 A CA 1.553 53.624 52.037 0.057 0.000 0.661 275 A CB -0.421 18.618 19.000 0.064 0.000 0.801 275 A HN 0.584 nan 8.150 nan 0.000 0.452 276 A N -1.686 121.194 122.820 0.100 0.000 2.307 276 A HA 0.447 4.765 4.320 -0.003 0.000 0.218 276 A C 1.568 179.206 177.584 0.090 0.000 1.228 276 A CA 0.950 53.068 52.037 0.135 0.000 0.857 276 A CB -0.843 18.284 19.000 0.212 0.000 0.897 276 A HN 1.799 nan 8.150 nan 0.000 0.495 277 G N -0.434 108.403 108.800 0.063 0.000 2.160 277 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 277 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 277 G C -0.234 174.682 174.900 0.028 0.000 1.022 277 G CA 0.364 45.490 45.100 0.044 0.000 0.741 277 G HN 0.547 nan 8.290 nan 0.000 0.508 278 D N -0.505 119.911 120.400 0.027 0.000 2.468 278 D HA 0.458 5.097 4.640 -0.003 0.000 0.272 278 D C -1.140 175.166 176.300 0.010 0.000 1.221 278 D CA -1.791 52.208 54.000 -0.000 0.000 0.860 278 D CB 1.025 41.828 40.800 0.004 0.000 1.190 278 D HN 0.094 nan 8.370 nan 0.000 0.509 279 P HA 0.011 nan 4.420 nan 0.000 0.225 279 P C 0.701 178.043 177.300 0.069 0.000 1.148 279 P CA 0.607 63.734 63.100 0.046 0.000 0.779 279 P CB 0.375 32.092 31.700 0.028 0.000 0.780 280 N N -0.955 117.762 118.700 0.027 0.000 2.280 280 N HA 0.037 4.776 4.740 -0.003 0.000 0.192 280 N C 0.317 175.850 175.510 0.038 0.000 1.109 280 N CA -0.217 52.858 53.050 0.041 0.000 0.855 280 N CB -0.087 38.389 38.487 -0.019 0.000 0.974 280 N HN 0.113 nan 8.380 nan 0.000 0.482 281 L N 3.647 124.880 121.223 0.016 0.000 2.660 281 L HA 0.071 4.409 4.340 -0.003 0.000 0.272 281 L C -2.176 174.678 176.870 -0.027 0.000 1.194 281 L CA -1.124 53.706 54.840 -0.016 0.000 0.945 281 L CB -0.278 41.759 42.059 -0.036 0.000 1.212 281 L HN -0.070 nan 8.230 nan 0.000 0.490 282 P HA 0.049 nan 4.420 nan 0.000 0.264 282 P C -1.006 176.190 177.300 -0.173 0.000 1.193 282 P CA 0.037 63.109 63.100 -0.046 0.000 0.763 282 P CB 0.539 32.210 31.700 -0.048 0.000 0.810 283 V N 5.701 125.506 119.914 -0.182 0.000 2.384 283 V HA 0.313 4.432 4.120 -0.003 0.000 0.287 283 V C 0.147 176.148 176.094 -0.156 0.000 1.020 283 V CA -0.286 61.817 62.300 -0.329 0.000 0.850 283 V CB 1.124 32.505 31.823 -0.736 0.000 0.987 283 V HN 0.327 nan 8.190 nan 0.000 0.436 284 L N 7.888 129.015 121.223 -0.160 0.000 2.462 284 L HA 0.446 4.784 4.340 -0.003 0.000 0.255 284 L C -2.562 174.390 176.870 0.137 0.000 1.076 284 L CA -1.224 53.622 54.840 0.011 0.000 0.920 284 L CB 1.732 43.827 42.059 0.061 0.000 1.214 284 L HN 0.446 nan 8.230 nan 0.000 0.472 285 P HA 0.026 nan 4.420 nan 0.000 0.269 285 P C -1.110 176.358 177.300 0.279 0.000 1.209 285 P CA 0.003 63.220 63.100 0.194 0.000 0.776 285 P CB 0.348 32.143 31.700 0.159 0.000 0.876 286 Y N 1.139 121.552 120.300 0.188 0.000 2.313 286 Y HA 0.380 4.929 4.550 -0.002 0.000 0.332 286 Y C 0.784 176.923 175.900 0.398 0.000 1.071 286 Y CA 0.056 58.340 58.100 0.308 0.000 1.169 286 Y CB 0.753 39.414 38.460 0.335 0.000 1.192 286 Y HN 0.125 nan 8.280 nan 0.000 0.487 287 V N 1.378 121.643 119.914 0.584 0.000 3.102 287 V HA 0.674 4.792 4.120 -0.003 0.000 0.312 287 V C -0.962 175.457 176.094 0.542 0.000 1.135 287 V CA -1.030 61.623 62.300 0.587 0.000 1.022 287 V CB 2.153 34.205 31.823 0.382 0.000 1.056 287 V HN 0.720 nan 8.190 nan 0.000 0.436 288 Q N 1.163 121.187 119.800 0.374 0.000 2.359 288 Q HA 0.595 4.934 4.340 -0.003 0.000 0.275 288 Q C 0.354 176.404 176.000 0.083 0.000 1.082 288 Q CA -0.520 55.369 55.803 0.144 0.000 0.849 288 Q CB 2.694 31.426 28.738 -0.011 0.000 1.377 288 Q HN 0.938 nan 8.270 nan 0.000 0.452 289 I N -2.959 117.592 120.570 -0.031 0.000 3.928 289 I HA 0.334 4.503 4.170 -0.003 0.000 0.335 289 I C -0.615 175.123 176.117 -0.632 0.000 1.325 289 I CA 0.101 61.289 61.300 -0.187 0.000 1.107 289 I CB 0.279 38.248 38.000 -0.050 0.000 1.014 289 I HN 0.190 nan 8.210 nan 0.000 0.400 290 F N -0.173 119.641 119.950 -0.227 0.000 2.561 290 F HA 0.532 5.057 4.527 -0.003 0.000 0.321 290 F C -0.023 175.625 175.800 -0.253 0.000 1.065 290 F CA -1.107 56.712 58.000 -0.301 0.000 0.934 290 F CB 0.855 39.635 39.000 -0.366 0.000 1.215 290 F HN -0.231 nan 8.300 nan 0.000 0.471 291 Y N 0.640 121.011 120.300 0.118 0.000 2.788 291 Y HA -0.032 4.516 4.550 -0.003 0.000 0.341 291 Y C 0.629 176.534 175.900 0.010 0.000 1.258 291 Y CA 0.010 58.142 58.100 0.052 0.000 1.503 291 Y CB 0.093 38.553 38.460 -0.000 0.000 1.325 291 Y HN 0.446 nan 8.280 nan 0.000 0.614 292 D N 1.347 121.853 120.400 0.177 0.000 2.455 292 D HA 0.043 4.682 4.640 -0.003 0.000 0.241 292 D C 0.770 177.075 176.300 0.009 0.000 1.138 292 D CA 1.423 55.476 54.000 0.088 0.000 0.877 292 D CB 0.323 41.238 40.800 0.191 0.000 1.187 292 D HN 0.732 nan 8.370 nan 0.000 0.451 293 T N -0.715 113.797 114.554 -0.069 0.000 6.386 293 T HA -0.231 4.117 4.350 -0.003 0.000 0.278 293 T C 0.363 174.932 174.700 -0.217 0.000 2.163 293 T CA 1.559 63.578 62.100 -0.134 0.000 3.541 293 T CB -2.855 65.965 68.868 -0.080 0.000 1.383 293 T HN 0.744 nan 8.240 nan 0.000 1.186 294 T N -0.473 113.934 114.554 -0.245 0.000 2.910 294 T HA 0.686 5.035 4.350 -0.003 0.000 0.287 294 T C 0.427 174.865 174.700 -0.436 0.000 1.050 294 T CA -0.237 61.673 62.100 -0.317 0.000 1.011 294 T CB 1.714 70.369 68.868 -0.355 0.000 1.195 294 T HN 0.395 nan 8.240 nan 0.000 0.540 295 N N -1.189 117.306 118.700 -0.342 0.000 2.320 295 N HA 0.082 4.820 4.740 -0.003 0.000 0.237 295 N C -0.546 175.015 175.510 0.085 0.000 1.129 295 N CA -0.545 52.243 53.050 -0.435 0.000 0.854 295 N CB -0.756 37.525 38.487 -0.344 0.000 1.083 295 N HN 0.765 nan 8.380 nan 0.000 0.504 296 H N 0.494 119.591 119.070 0.045 0.000 2.690 296 H HA 0.165 4.719 4.556 -0.002 0.000 0.289 296 H C -0.353 175.089 175.328 0.191 0.000 1.089 296 H CA -0.922 55.225 56.048 0.165 0.000 1.299 296 H CB 0.400 30.290 29.762 0.213 0.000 1.405 296 H HN 0.025 nan 8.280 nan 0.000 0.463 297 F N 2.647 122.703 119.950 0.177 0.000 2.629 297 F HA -0.096 4.430 4.527 -0.002 0.000 0.369 297 F C 0.833 176.531 175.800 -0.171 0.000 1.125 297 F CA -0.105 57.696 58.000 -0.332 0.000 1.330 297 F CB 0.396 39.033 39.000 -0.605 0.000 1.071 297 F HN 0.329 nan 8.300 nan 0.000 0.595 298 L N 5.666 126.821 121.223 -0.115 0.000 2.418 298 L HA 0.182 4.520 4.340 -0.003 0.000 0.274 298 L C -1.937 174.991 176.870 0.096 0.000 1.135 298 L CA -1.970 52.803 54.840 -0.112 0.000 0.870 298 L CB -0.030 41.902 42.059 -0.211 0.000 1.154 298 L HN 0.341 nan 8.230 nan 0.000 0.462 299 P HA -0.098 nan 4.420 nan 0.000 0.269 299 P C 0.628 177.911 177.300 -0.029 0.000 1.211 299 P CA -0.356 62.790 63.100 0.076 0.000 0.781 299 P CB 0.615 32.366 31.700 0.084 0.000 0.877 300 L N 2.217 123.398 121.223 -0.070 0.000 2.013 300 L HA -0.255 4.084 4.340 -0.003 0.000 0.212 300 L C 1.817 178.535 176.870 -0.253 0.000 1.073 300 L CA 2.158 56.891 54.840 -0.179 0.000 0.753 300 L CB -1.530 40.458 42.059 -0.119 0.000 0.890 300 L HN 0.349 nan 8.230 nan 0.000 0.432 301 D N -0.431 119.852 120.400 -0.195 0.000 2.412 301 D HA -0.287 4.352 4.640 -0.003 0.000 0.191 301 D C 2.009 177.969 176.300 -0.567 0.000 1.019 301 D CA 2.155 55.967 54.000 -0.313 0.000 0.866 301 D CB -0.117 40.605 40.800 -0.130 0.000 0.966 301 D HN 0.513 nan 8.370 nan 0.000 0.459 302 E N -0.760 119.279 120.200 -0.268 0.000 2.150 302 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 302 E C 2.271 178.793 176.600 -0.129 0.000 0.985 302 E CA 0.126 56.462 56.400 -0.105 0.000 0.814 302 E CB -0.175 29.521 29.700 -0.006 0.000 0.752 302 E HN 0.299 nan 8.360 nan 0.000 0.466 303 L N 1.649 122.708 121.223 -0.275 0.000 2.012 303 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 303 L C 2.109 178.739 176.870 -0.400 0.000 1.073 303 L CA 1.695 56.256 54.840 -0.465 0.000 0.748 303 L CB -1.027 40.465 42.059 -0.944 0.000 0.891 303 L HN 0.148 nan 8.230 nan 0.000 0.431 304 E N -1.392 118.597 120.200 -0.352 0.000 2.077 304 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 304 E C 1.892 178.570 176.600 0.130 0.000 0.989 304 E CA 1.369 57.771 56.400 0.004 0.000 0.800 304 E CB -0.264 29.418 29.700 -0.031 0.000 0.746 304 E HN 0.675 nan 8.360 nan 0.000 0.452 305 H N -0.611 118.509 119.070 0.083 0.000 2.559 305 H HA 0.009 4.564 4.556 -0.002 0.000 0.273 305 H C 1.988 177.404 175.328 0.146 0.000 1.000 305 H CA 0.641 56.761 56.048 0.119 0.000 1.195 305 H CB 0.329 30.166 29.762 0.125 0.000 1.368 305 H HN 0.150 nan 8.280 nan 0.000 0.592 306 S N -0.422 115.424 115.700 0.243 0.000 3.393 306 S HA 0.003 4.472 4.470 -0.003 0.000 0.209 306 S C 1.620 176.378 174.600 0.264 0.000 0.897 306 S CA -0.279 58.068 58.200 0.245 0.000 0.825 306 S CB -0.190 63.149 63.200 0.232 0.000 0.898 306 S HN 0.025 nan 8.310 nan 0.000 0.615 307 L N 2.905 124.306 121.223 0.297 0.000 2.056 307 L HA 0.242 4.581 4.340 -0.003 0.000 0.207 307 L C 2.789 179.836 176.870 0.294 0.000 1.078 307 L CA 1.908 57.001 54.840 0.422 0.000 0.749 307 L CB -1.191 41.234 42.059 0.611 0.000 0.901 307 L HN 0.612 nan 8.230 nan 0.000 0.433 308 G N -0.970 108.041 108.800 0.352 0.000 2.421 308 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.216 308 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.216 308 G C 1.536 176.493 174.900 0.095 0.000 1.171 308 G CA 0.892 46.109 45.100 0.196 0.000 0.775 308 G HN 0.381 nan 8.290 nan 0.000 0.543 309 E N 1.142 121.440 120.200 0.164 0.000 2.070 309 E HA -0.141 4.208 4.350 -0.003 0.000 0.197 309 E C 2.693 179.367 176.600 0.124 0.000 1.004 309 E CA 1.812 58.299 56.400 0.146 0.000 0.805 309 E CB -0.529 29.276 29.700 0.174 0.000 0.744 309 E HN 0.327 nan 8.360 nan 0.000 0.451 310 S N 0.032 115.825 115.700 0.156 0.000 2.356 310 S HA -0.160 4.308 4.470 -0.003 0.000 0.223 310 S C 2.060 176.746 174.600 0.143 0.000 1.032 310 S CA 1.140 59.465 58.200 0.209 0.000 1.005 310 S CB -0.643 62.758 63.200 0.333 0.000 0.867 310 S HN 0.538 nan 8.310 nan 0.000 0.449 311 A N 1.519 124.244 122.820 -0.159 0.000 1.908 311 A HA 0.057 4.376 4.320 -0.003 0.000 0.218 311 A C 2.304 179.815 177.584 -0.122 0.000 1.181 311 A CA 1.768 53.537 52.037 -0.446 0.000 0.627 311 A CB -0.996 17.319 19.000 -1.141 0.000 0.818 311 A HN 0.536 nan 8.150 nan 0.000 0.445 312 A N -1.099 121.709 122.820 -0.020 0.000 2.066 312 A HA -0.084 4.235 4.320 -0.003 0.000 0.218 312 A C 1.913 179.593 177.584 0.161 0.000 1.157 312 A CA 1.200 53.332 52.037 0.158 0.000 0.670 312 A CB -0.341 18.794 19.000 0.224 0.000 0.804 312 A HN 0.652 nan 8.150 nan 0.000 0.453 313 Q N -1.342 118.513 119.800 0.091 0.000 2.403 313 Q HA 0.229 4.567 4.340 -0.003 0.000 0.203 313 Q C 0.907 176.860 176.000 -0.079 0.000 0.932 313 Q CA 0.328 56.136 55.803 0.008 0.000 0.945 313 Q CB 0.165 28.960 28.738 0.095 0.000 1.045 313 Q HN 0.839 nan 8.270 nan 0.000 0.511 314 G N 1.019 109.852 108.800 0.055 0.000 2.137 314 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.237 314 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.237 314 G C 0.246 175.352 174.900 0.344 0.000 1.002 314 G CA -0.027 45.127 45.100 0.090 0.000 0.702 314 G HN 0.518 nan 8.290 nan 0.000 0.515 315 A N -0.166 122.927 122.820 0.456 0.000 2.555 315 A HA 0.658 4.977 4.320 -0.003 0.000 0.233 315 A C 1.752 179.584 177.584 0.414 0.000 1.060 315 A CA 1.140 53.462 52.037 0.475 0.000 0.759 315 A CB 0.323 19.585 19.000 0.437 0.000 0.995 315 A HN 1.870 nan 8.150 nan 0.000 0.506 316 A N 1.592 124.562 122.820 0.251 0.000 2.167 316 A HA 0.478 4.797 4.320 -0.003 0.000 0.214 316 A C 1.259 178.861 177.584 0.030 0.000 1.151 316 A CA 1.644 53.775 52.037 0.157 0.000 0.735 316 A CB -0.578 18.468 19.000 0.078 0.000 0.802 316 A HN 2.463 nan 8.150 nan 0.000 0.467 317 G N -2.879 105.881 108.800 -0.066 0.000 2.333 317 G HA2 0.417 4.376 3.960 -0.003 0.000 0.288 317 G HA3 0.417 4.376 3.960 -0.003 0.000 0.288 317 G C -1.657 173.031 174.900 -0.354 0.000 1.286 317 G CA 0.135 44.885 45.100 -0.584 0.000 0.865 317 G HN 0.625 nan 8.290 nan 0.000 0.506 318 V N -0.747 118.943 119.914 -0.373 0.000 2.971 318 V HA 0.654 4.772 4.120 -0.003 0.000 0.309 318 V C -0.544 175.510 176.094 -0.068 0.000 1.130 318 V CA -0.674 61.595 62.300 -0.051 0.000 0.964 318 V CB 2.212 34.124 31.823 0.148 0.000 1.029 318 V HN 0.876 nan 8.190 nan 0.000 0.427 319 V N 5.988 125.829 119.914 -0.122 0.000 2.350 319 V HA 0.397 4.515 4.120 -0.003 0.000 0.276 319 V C -0.428 175.590 176.094 -0.126 0.000 1.028 319 V CA -0.467 61.667 62.300 -0.276 0.000 0.860 319 V CB 1.179 32.502 31.823 -0.834 0.000 0.990 319 V HN 0.586 nan 8.190 nan 0.000 0.453 320 L N 5.655 126.879 121.223 0.002 0.000 2.282 320 L HA 0.340 4.679 4.340 -0.003 0.000 0.287 320 L C -0.402 176.448 176.870 -0.032 0.000 1.075 320 L CA 0.250 55.147 54.840 0.095 0.000 0.839 320 L CB 0.177 42.381 42.059 0.241 0.000 1.219 320 L HN 0.742 nan 8.230 nan 0.000 0.434 321 W N 5.520 126.783 121.300 -0.062 0.000 2.338 321 W HA 0.599 5.258 4.660 -0.002 0.000 0.307 321 W C -0.952 175.469 176.519 -0.164 0.000 1.167 321 W CA -0.724 56.577 57.345 -0.074 0.000 1.208 321 W CB 1.011 30.595 29.460 0.206 0.000 1.228 321 W HN 0.151 nan 8.180 nan 0.000 0.499 322 V N 6.840 126.172 119.914 -0.969 0.000 2.378 322 V HA 0.189 4.307 4.120 -0.003 0.000 0.288 322 V C 0.459 175.727 176.094 -1.376 0.000 1.016 322 V CA -0.979 60.730 62.300 -0.984 0.000 0.840 322 V CB 0.766 32.189 31.823 -0.666 0.000 0.994 322 V HN 0.624 nan 8.190 nan 0.000 0.431 323 S N 5.632 120.336 115.700 -1.660 0.000 2.558 323 S HA -0.013 4.456 4.470 -0.003 0.000 0.287 323 S C 1.404 175.608 174.600 -0.659 0.000 1.321 323 S CA 0.020 57.454 58.200 -1.276 0.000 1.048 323 S CB 0.251 62.803 63.200 -1.080 0.000 0.844 323 S HN 0.879 nan 8.310 nan 0.000 0.512 324 W N 3.898 124.996 121.300 -0.336 0.000 2.350 324 W HA -0.137 4.521 4.660 -0.003 0.000 0.289 324 W C 1.107 177.491 176.519 -0.225 0.000 1.215 324 W CA 1.209 58.405 57.345 -0.248 0.000 1.236 324 W CB -0.951 28.387 29.460 -0.202 0.000 1.130 324 W HN 0.800 nan 8.180 nan 0.000 0.541 325 E N 1.080 120.641 120.200 -1.066 0.000 2.209 325 E HA -0.205 4.144 4.350 -0.003 0.000 0.196 325 E C 1.357 177.636 176.600 -0.534 0.000 0.993 325 E CA 1.656 57.465 56.400 -0.985 0.000 0.819 325 E CB -0.363 28.621 29.700 -1.193 0.000 0.745 325 E HN 0.537 nan 8.360 nan 0.000 0.477 326 N N -0.515 117.864 118.700 -0.534 0.000 2.325 326 N HA -0.037 4.702 4.740 -0.003 0.000 0.182 326 N C 0.864 176.289 175.510 -0.143 0.000 1.088 326 N CA 0.865 53.635 53.050 -0.466 0.000 0.879 326 N CB 0.708 38.753 38.487 -0.737 0.000 0.983 326 N HN 0.050 nan 8.380 nan 0.000 0.471 327 T N -2.593 111.933 114.554 -0.046 0.000 3.174 327 T HA 0.240 4.588 4.350 -0.003 0.000 0.269 327 T C 1.304 176.190 174.700 0.310 0.000 1.017 327 T CA -0.479 61.712 62.100 0.152 0.000 0.899 327 T CB 0.413 69.379 68.868 0.163 0.000 1.077 327 T HN 0.033 nan 8.240 nan 0.000 0.552 328 R N 2.157 122.790 120.500 0.222 0.000 2.062 328 R HA -0.001 4.337 4.340 -0.003 0.000 0.229 328 R C 0.926 177.537 176.300 0.518 0.000 1.128 328 R CA 1.529 57.842 56.100 0.354 0.000 0.960 328 R CB -0.388 30.060 30.300 0.247 0.000 0.855 328 R HN 0.527 nan 8.270 nan 0.000 0.432 329 T N -2.392 112.291 114.554 0.214 0.000 2.944 329 T HA 0.202 4.551 4.350 -0.003 0.000 0.284 329 T C 0.727 175.167 174.700 -0.432 0.000 1.010 329 T CA -0.884 61.185 62.100 -0.052 0.000 1.025 329 T CB 1.922 70.771 68.868 -0.031 0.000 1.079 329 T HN 0.140 nan 8.240 nan 0.000 0.516 330 K N 0.371 120.221 120.400 -0.915 0.000 2.032 330 K HA -0.201 4.117 4.320 -0.003 0.000 0.209 330 K C 2.133 178.625 176.600 -0.179 0.000 1.048 330 K CA 1.838 57.761 56.287 -0.606 0.000 0.927 330 K CB -0.204 32.054 32.500 -0.403 0.000 0.712 330 K HN 0.831 nan 8.250 nan 0.000 0.441 331 E N -0.037 120.094 120.200 -0.114 0.000 2.038 331 E HA -0.180 4.169 4.350 -0.003 0.000 0.195 331 E C 1.939 178.564 176.600 0.042 0.000 1.000 331 E CA 1.784 58.174 56.400 -0.017 0.000 0.803 331 E CB -0.007 29.688 29.700 -0.008 0.000 0.750 331 E HN 0.243 nan 8.360 nan 0.000 0.448 332 S N -0.327 115.395 115.700 0.037 0.000 2.359 332 S HA -0.205 4.263 4.470 -0.003 0.000 0.224 332 S C 2.103 176.810 174.600 0.179 0.000 1.035 332 S CA 1.194 59.453 58.200 0.098 0.000 1.018 332 S CB -0.371 62.849 63.200 0.034 0.000 0.876 332 S HN 0.465 nan 8.310 nan 0.000 0.448 333 c N 0.866 119.548 118.600 0.137 0.000 2.446 333 c HA -0.035 4.533 4.570 -0.003 0.000 0.277 333 c C 2.872 177.067 174.090 0.176 0.000 1.275 333 c CA 0.936 57.378 56.329 0.189 0.000 1.727 333 c CB -1.131 41.492 42.510 0.187 0.000 2.010 333 c HN 0.602 nan 8.230 nan 0.000 0.486 334 Q N 1.381 121.251 119.800 0.117 0.000 2.119 334 Q HA -0.005 4.333 4.340 -0.003 0.000 0.201 334 Q C 2.083 178.156 176.000 0.120 0.000 0.972 334 Q CA 2.058 57.919 55.803 0.097 0.000 0.847 334 Q CB -0.388 28.382 28.738 0.054 0.000 0.903 334 Q HN 0.584 nan 8.270 nan 0.000 0.433 335 A N -0.008 122.917 122.820 0.175 0.000 1.969 335 A HA -0.068 4.250 4.320 -0.003 0.000 0.218 335 A C 2.046 179.749 177.584 0.199 0.000 1.169 335 A CA 1.173 53.331 52.037 0.202 0.000 0.635 335 A CB -0.569 18.657 19.000 0.376 0.000 0.810 335 A HN 0.474 nan 8.150 nan 0.000 0.445 336 I N -0.457 120.345 120.570 0.385 0.000 2.252 336 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 336 I C 2.506 178.763 176.117 0.233 0.000 1.102 336 I CA 1.680 63.225 61.300 0.409 0.000 1.385 336 I CB -0.252 38.049 38.000 0.501 0.000 1.064 336 I HN 0.381 nan 8.210 nan 0.000 0.414 337 K N 1.457 121.962 120.400 0.176 0.000 2.044 337 K HA -0.254 4.064 4.320 -0.003 0.000 0.210 337 K C 1.853 178.475 176.600 0.037 0.000 1.049 337 K CA 2.007 58.354 56.287 0.101 0.000 0.927 337 K CB -0.056 32.496 32.500 0.087 0.000 0.713 337 K HN 0.396 nan 8.250 nan 0.000 0.443 338 E N -0.909 119.302 120.200 0.019 0.000 2.158 338 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 338 E C 1.880 178.433 176.600 -0.078 0.000 0.982 338 E CA 0.809 57.189 56.400 -0.032 0.000 0.823 338 E CB -0.174 29.508 29.700 -0.031 0.000 0.766 338 E HN 0.374 nan 8.360 nan 0.000 0.468 339 Y N 1.127 121.256 120.300 -0.286 0.000 2.224 339 Y HA -0.237 4.312 4.550 -0.003 0.000 0.289 339 Y C 2.317 178.095 175.900 -0.203 0.000 1.146 339 Y CA 1.486 59.352 58.100 -0.390 0.000 1.182 339 Y CB -0.006 37.980 38.460 -0.790 0.000 0.983 339 Y HN -0.006 nan 8.280 nan 0.000 0.524 340 M N 0.392 119.958 119.600 -0.057 0.000 2.080 340 M HA -0.208 4.271 4.480 -0.003 0.000 0.260 340 M C 1.481 177.674 176.300 -0.178 0.000 1.068 340 M CA 2.163 57.393 55.300 -0.117 0.000 1.109 340 M CB -0.514 32.052 32.600 -0.056 0.000 1.342 340 M HN 0.156 nan 8.290 nan 0.000 0.405 341 D N -0.935 119.384 120.400 -0.135 0.000 2.123 341 D HA -0.087 4.552 4.640 -0.003 0.000 0.200 341 D C 2.056 178.268 176.300 -0.146 0.000 0.976 341 D CA 2.099 56.025 54.000 -0.124 0.000 0.831 341 D CB -0.527 40.224 40.800 -0.082 0.000 0.974 341 D HN 0.594 nan 8.370 nan 0.000 0.469 342 T N -3.123 111.326 114.554 -0.176 0.000 3.009 342 T HA 0.046 4.395 4.350 -0.003 0.000 0.258 342 T C 1.745 176.310 174.700 -0.225 0.000 1.063 342 T CA 1.137 63.135 62.100 -0.171 0.000 1.139 342 T CB 0.127 68.906 68.868 -0.150 0.000 0.890 342 T HN -0.028 nan 8.240 nan 0.000 0.471 343 T N 0.541 114.870 114.554 -0.375 0.000 3.280 343 T HA 0.333 4.681 4.350 -0.003 0.000 0.256 343 T C 1.404 175.847 174.700 -0.428 0.000 0.995 343 T CA 0.171 61.992 62.100 -0.465 0.000 1.144 343 T CB -0.397 68.008 68.868 -0.773 0.000 1.140 343 T HN 0.136 nan 8.240 nan 0.000 0.423 344 L N 1.977 122.834 121.223 -0.610 0.000 2.044 344 L HA 0.319 4.657 4.340 -0.003 0.000 0.205 344 L C 2.377 179.172 176.870 -0.125 0.000 1.075 344 L CA 2.212 56.877 54.840 -0.290 0.000 0.747 344 L CB -1.093 40.873 42.059 -0.154 0.000 0.903 344 L HN 0.356 nan 8.230 nan 0.000 0.435 345 G N -0.481 108.193 108.800 -0.210 0.000 2.404 345 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.215 345 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.215 345 G C -0.645 174.134 174.900 -0.203 0.000 1.174 345 G CA 0.794 45.736 45.100 -0.263 0.000 0.780 345 G HN 0.368 nan 8.290 nan 0.000 0.537 346 P HA -0.107 nan 4.420 nan 0.000 0.216 346 P C 1.518 178.760 177.300 -0.097 0.000 1.150 346 P CA 0.547 63.575 63.100 -0.121 0.000 0.837 346 P CB -0.103 31.541 31.700 -0.094 0.000 0.786 347 F N 0.221 120.074 119.950 -0.162 0.000 2.134 347 F HA -0.200 4.326 4.527 -0.003 0.000 0.299 347 F C 1.947 177.691 175.800 -0.094 0.000 1.097 347 F CA 1.426 59.355 58.000 -0.118 0.000 1.264 347 F CB -0.638 38.302 39.000 -0.099 0.000 1.001 347 F HN -0.245 nan 8.300 nan 0.000 0.479 348 I N 0.304 120.820 120.570 -0.089 0.000 2.127 348 I HA -0.313 3.855 4.170 -0.003 0.000 0.241 348 I C 2.678 178.649 176.117 -0.244 0.000 1.075 348 I CA 1.338 62.546 61.300 -0.152 0.000 1.334 348 I CB -1.506 36.362 38.000 -0.218 0.000 1.040 348 I HN 0.274 nan 8.210 nan 0.000 0.405 349 L N 0.769 121.839 121.223 -0.256 0.000 2.079 349 L HA -0.284 4.055 4.340 -0.003 0.000 0.210 349 L C 2.458 179.161 176.870 -0.279 0.000 1.081 349 L CA 1.725 56.422 54.840 -0.239 0.000 0.752 349 L CB -0.436 41.493 42.059 -0.217 0.000 0.896 349 L HN 0.397 nan 8.230 nan 0.000 0.433 350 N N -0.161 118.339 118.700 -0.332 0.000 2.039 350 N HA -0.197 4.542 4.740 -0.003 0.000 0.193 350 N C 1.813 177.068 175.510 -0.425 0.000 1.044 350 N CA 2.014 54.840 53.050 -0.372 0.000 0.847 350 N CB -0.466 37.812 38.487 -0.347 0.000 1.030 350 N HN 0.258 nan 8.380 nan 0.000 0.422 351 V N 0.797 120.366 119.914 -0.576 0.000 2.490 351 V HA -0.158 3.961 4.120 -0.003 0.000 0.250 351 V C 1.979 177.901 176.094 -0.286 0.000 1.061 351 V CA 2.262 64.254 62.300 -0.513 0.000 1.064 351 V CB -0.855 30.547 31.823 -0.701 0.000 0.670 351 V HN 0.410 nan 8.190 nan 0.000 0.461 352 T N -0.200 114.263 114.554 -0.152 0.000 2.737 352 T HA -0.127 4.221 4.350 -0.003 0.000 0.265 352 T C 2.042 176.678 174.700 -0.107 0.000 1.038 352 T CA 1.866 63.960 62.100 -0.011 0.000 1.144 352 T CB -0.252 68.610 68.868 -0.009 0.000 0.866 352 T HN 0.582 nan 8.240 nan 0.000 0.434 353 S N 0.926 116.507 115.700 -0.197 0.000 2.383 353 S HA -0.004 4.465 4.470 -0.003 0.000 0.227 353 S C 2.429 176.863 174.600 -0.276 0.000 1.026 353 S CA 1.024 59.076 58.200 -0.247 0.000 0.981 353 S CB -0.791 62.201 63.200 -0.347 0.000 0.818 353 S HN 0.621 nan 8.310 nan 0.000 0.472 354 G N 1.512 110.129 108.800 -0.305 0.000 2.418 354 G HA2 -0.078 3.881 3.960 -0.003 0.000 0.217 354 G HA3 -0.078 3.881 3.960 -0.003 0.000 0.217 354 G C 1.566 176.302 174.900 -0.273 0.000 1.158 354 G CA 0.915 45.838 45.100 -0.296 0.000 0.771 354 G HN 0.571 nan 8.290 nan 0.000 0.545 355 A N 0.395 123.065 122.820 -0.248 0.000 1.877 355 A HA 0.071 4.389 4.320 -0.003 0.000 0.216 355 A C 2.361 179.860 177.584 -0.143 0.000 1.186 355 A CA 1.731 53.644 52.037 -0.208 0.000 0.620 355 A CB -0.481 18.445 19.000 -0.124 0.000 0.822 355 A HN 0.461 nan 8.150 nan 0.000 0.443 356 L N -0.200 120.957 121.223 -0.109 0.000 2.017 356 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 356 L C 2.270 179.075 176.870 -0.108 0.000 1.073 356 L CA 1.712 56.502 54.840 -0.083 0.000 0.745 356 L CB -0.576 41.440 42.059 -0.073 0.000 0.894 356 L HN 0.391 nan 8.230 nan 0.000 0.432 357 L N -1.380 119.762 121.223 -0.134 0.000 2.083 357 L HA -0.265 4.073 4.340 -0.003 0.000 0.209 357 L C 2.811 179.610 176.870 -0.118 0.000 1.083 357 L CA 1.347 56.122 54.840 -0.110 0.000 0.752 357 L CB -0.779 41.218 42.059 -0.103 0.000 0.899 357 L HN 0.519 nan 8.230 nan 0.000 0.433 358 c N -1.000 117.501 118.600 -0.164 0.000 2.453 358 c HA -0.175 4.393 4.570 -0.003 0.000 0.277 358 c C 3.376 177.379 174.090 -0.144 0.000 1.262 358 c CA 1.340 57.559 56.329 -0.182 0.000 1.718 358 c CB -0.424 41.895 42.510 -0.319 0.000 2.031 358 c HN 0.608 nan 8.230 nan 0.000 0.480 359 S N -0.284 115.330 115.700 -0.144 0.000 2.374 359 S HA -0.279 4.189 4.470 -0.003 0.000 0.227 359 S C 1.915 176.433 174.600 -0.136 0.000 1.037 359 S CA 2.244 60.365 58.200 -0.132 0.000 1.024 359 S CB -0.420 62.719 63.200 -0.100 0.000 0.861 359 S HN 0.837 nan 8.310 nan 0.000 0.456 360 Q N -0.136 119.589 119.800 -0.125 0.000 2.083 360 Q HA 0.089 4.427 4.340 -0.003 0.000 0.198 360 Q C 2.509 178.439 176.000 -0.117 0.000 0.969 360 Q CA 1.372 57.096 55.803 -0.131 0.000 0.838 360 Q CB -0.280 28.395 28.738 -0.106 0.000 0.900 360 Q HN 0.695 nan 8.270 nan 0.000 0.436 361 A N 0.074 122.833 122.820 -0.101 0.000 1.935 361 A HA -0.030 4.288 4.320 -0.003 0.000 0.214 361 A C 1.823 179.343 177.584 -0.108 0.000 1.178 361 A CA 0.687 52.666 52.037 -0.096 0.000 0.640 361 A CB -0.069 18.882 19.000 -0.080 0.000 0.825 361 A HN 0.288 nan 8.150 nan 0.000 0.447 362 L N -1.937 119.235 121.223 -0.086 0.000 2.425 362 L HA 0.219 4.557 4.340 -0.003 0.000 0.215 362 L C 1.025 177.924 176.870 0.047 0.000 1.065 362 L CA 1.341 56.151 54.840 -0.050 0.000 0.842 362 L CB 0.507 42.576 42.059 0.016 0.000 1.033 362 L HN 0.335 nan 8.230 nan 0.000 0.474 363 c N -0.151 118.451 118.600 0.003 0.000 2.849 363 c HA 0.402 4.971 4.570 -0.003 0.000 0.271 363 c C 1.333 175.380 174.090 -0.071 0.000 1.519 363 c CA -0.093 56.250 56.329 0.024 0.000 1.783 363 c CB -1.396 41.076 42.510 -0.063 0.000 2.869 363 c HN 0.579 nan 8.230 nan 0.000 0.527 364 S N 0.201 115.847 115.700 -0.090 0.000 3.402 364 S HA -0.227 4.241 4.470 -0.003 0.000 0.329 364 S C 1.403 175.722 174.600 -0.469 0.000 1.194 364 S CA 1.492 59.587 58.200 -0.176 0.000 0.951 364 S CB -1.789 61.396 63.200 -0.024 0.000 0.975 364 S HN 1.726 nan 8.310 nan 0.000 0.574 365 G N 0.392 108.957 108.800 -0.391 0.000 2.168 365 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.263 365 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.263 365 G C 0.020 174.589 174.900 -0.551 0.000 0.977 365 G CA 0.636 45.460 45.100 -0.460 0.000 0.659 365 G HN 0.783 nan 8.290 nan 0.000 0.533 366 H N -0.292 118.569 119.070 -0.348 0.000 2.649 366 H HA 0.509 5.064 4.556 -0.003 0.000 0.258 366 H C 1.027 175.957 175.328 -0.663 0.000 1.165 366 H CA 0.557 56.294 56.048 -0.518 0.000 1.006 366 H CB 0.717 29.753 29.762 -1.209 0.000 1.743 366 H HN 0.820 nan 8.280 nan 0.000 0.609 367 G N 0.077 108.420 108.800 -0.762 0.000 2.608 367 G HA2 0.425 4.384 3.960 -0.003 0.000 0.291 367 G HA3 0.425 4.384 3.960 -0.003 0.000 0.291 367 G C -1.069 173.414 174.900 -0.696 0.000 1.425 367 G CA -0.993 43.538 45.100 -0.949 0.000 0.787 367 G HN -0.005 nan 8.290 nan 0.000 0.484 368 R N -0.818 119.411 120.500 -0.453 0.000 2.368 368 R HA 0.453 4.791 4.340 -0.003 0.000 0.302 368 R C -0.436 175.796 176.300 -0.112 0.000 1.002 368 R CA -0.406 55.587 56.100 -0.177 0.000 0.929 368 R CB 1.421 31.701 30.300 -0.035 0.000 1.073 368 R HN 0.498 nan 8.270 nan 0.000 0.464 369 c N 2.631 121.169 118.600 -0.103 0.000 2.637 369 c HA 0.367 4.936 4.570 -0.003 0.000 0.418 369 c C 0.387 174.516 174.090 0.064 0.000 1.319 369 c CA -0.433 55.868 56.329 -0.046 0.000 1.949 369 c CB 0.107 42.455 42.510 -0.270 0.000 2.639 369 c HN 0.443 nan 8.230 nan 0.000 0.594 370 V N 4.069 124.145 119.914 0.269 0.000 2.733 370 V HA 0.387 4.506 4.120 -0.003 0.000 0.306 370 V C 0.115 176.348 176.094 0.232 0.000 1.084 370 V CA -0.722 61.703 62.300 0.208 0.000 0.905 370 V CB 1.794 33.606 31.823 -0.018 0.000 1.010 370 V HN 0.873 nan 8.190 nan 0.000 0.424 371 R N 2.637 123.155 120.500 0.031 0.000 2.566 371 R HA 0.088 4.426 4.340 -0.003 0.000 0.273 371 R C 0.221 176.371 176.300 -0.249 0.000 0.981 371 R CA 0.275 56.138 56.100 -0.396 0.000 1.091 371 R CB 0.354 30.509 30.300 -0.241 0.000 0.924 371 R HN 0.557 nan 8.270 nan 0.000 0.411 372 R N 0.792 121.121 120.500 -0.286 0.000 2.582 372 R HA -0.014 4.325 4.340 -0.003 0.000 0.271 372 R C 1.346 177.597 176.300 -0.082 0.000 1.078 372 R CA -0.166 55.862 56.100 -0.121 0.000 1.127 372 R CB 0.624 30.889 30.300 -0.059 0.000 1.038 372 R HN 0.560 nan 8.270 nan 0.000 0.500 373 T N -0.006 114.515 114.554 -0.055 0.000 2.951 373 T HA -0.110 4.239 4.350 -0.003 0.000 0.268 373 T C 1.766 176.438 174.700 -0.048 0.000 1.073 373 T CA 1.696 63.763 62.100 -0.056 0.000 1.134 373 T CB -0.079 68.757 68.868 -0.052 0.000 0.884 373 T HN 0.745 nan 8.240 nan 0.000 0.479 374 S N -0.295 115.395 115.700 -0.017 0.000 2.500 374 S HA -0.091 4.378 4.470 -0.003 0.000 0.239 374 S C 0.542 175.009 174.600 -0.223 0.000 0.989 374 S CA 0.773 58.935 58.200 -0.064 0.000 0.951 374 S CB -0.440 62.777 63.200 0.028 0.000 0.759 374 S HN 0.665 nan 8.310 nan 0.000 0.523 375 H N 1.288 120.284 119.070 -0.123 0.000 2.336 375 H HA 0.355 4.910 4.556 -0.003 0.000 0.230 375 H C -2.142 173.095 175.328 -0.152 0.000 1.426 375 H CA -1.717 54.246 56.048 -0.141 0.000 1.359 375 H CB 0.952 30.596 29.762 -0.197 0.000 1.555 375 H HN 0.249 nan 8.280 nan 0.000 0.512 376 P HA -0.117 nan 4.420 nan 0.000 0.231 376 P C 0.458 177.736 177.300 -0.036 0.000 1.158 376 P CA 0.981 64.045 63.100 -0.059 0.000 0.763 376 P CB 0.466 32.132 31.700 -0.057 0.000 0.805 377 K N -1.353 119.039 120.400 -0.013 0.000 2.477 377 K HA 0.315 4.634 4.320 -0.003 0.000 0.208 377 K C 0.602 177.232 176.600 0.051 0.000 1.117 377 K CA -0.269 56.035 56.287 0.027 0.000 1.039 377 K CB 0.782 33.306 32.500 0.040 0.000 0.937 377 K HN -0.032 nan 8.250 nan 0.000 0.570 378 A N 1.435 124.258 122.820 0.006 0.000 2.561 378 A HA 0.253 4.572 4.320 -0.003 0.000 0.234 378 A C -0.231 177.458 177.584 0.174 0.000 1.055 378 A CA 0.405 52.454 52.037 0.020 0.000 0.756 378 A CB 0.067 18.919 19.000 -0.247 0.000 0.986 378 A HN 0.246 nan 8.150 nan 0.000 0.505 379 L N 1.012 122.403 121.223 0.280 0.000 2.309 379 L HA 0.467 4.806 4.340 -0.003 0.000 0.261 379 L C -0.580 176.423 176.870 0.222 0.000 1.021 379 L CA -0.692 54.310 54.840 0.271 0.000 0.823 379 L CB 1.851 44.000 42.059 0.150 0.000 1.366 379 L HN 0.583 nan 8.230 nan 0.000 0.423 380 L N 3.243 124.451 121.223 -0.024 0.000 2.353 380 L HA 0.508 4.846 4.340 -0.003 0.000 0.269 380 L C -0.764 175.974 176.870 -0.219 0.000 1.085 380 L CA 0.083 54.765 54.840 -0.262 0.000 0.938 380 L CB 0.339 42.123 42.059 -0.458 0.000 1.312 380 L HN 0.363 nan 8.230 nan 0.000 0.429 381 L N 2.232 123.365 121.223 -0.149 0.000 2.303 381 L HA 0.606 4.944 4.340 -0.003 0.000 0.256 381 L C -0.616 176.172 176.870 -0.138 0.000 1.034 381 L CA -0.828 53.919 54.840 -0.156 0.000 0.832 381 L CB 2.385 44.402 42.059 -0.071 0.000 1.403 381 L HN 0.271 nan 8.230 nan 0.000 0.419 382 L N 0.966 122.095 121.223 -0.157 0.000 2.325 382 L HA 0.409 4.747 4.340 -0.003 0.000 0.279 382 L C -0.117 176.778 176.870 0.042 0.000 1.054 382 L CA -0.596 54.178 54.840 -0.111 0.000 0.804 382 L CB 1.107 42.968 42.059 -0.330 0.000 1.200 382 L HN 0.494 nan 8.230 nan 0.000 0.436 383 N N 4.364 123.159 118.700 0.157 0.000 2.452 383 N HA 0.102 4.841 4.740 -0.003 0.000 0.266 383 N C -1.616 173.975 175.510 0.135 0.000 1.175 383 N CA -1.768 51.355 53.050 0.122 0.000 0.945 383 N CB 1.141 39.690 38.487 0.104 0.000 1.063 383 N HN 0.340 nan 8.380 nan 0.000 0.472 384 P HA -0.061 nan 4.420 nan 0.000 0.230 384 P C 0.474 177.798 177.300 0.039 0.000 1.158 384 P CA 0.645 63.782 63.100 0.063 0.000 0.769 384 P CB 0.223 31.944 31.700 0.035 0.000 0.807 385 A N -0.165 122.670 122.820 0.024 0.000 2.072 385 A HA 0.028 4.347 4.320 -0.003 0.000 0.216 385 A C 2.251 179.803 177.584 -0.052 0.000 1.156 385 A CA 1.215 53.246 52.037 -0.011 0.000 0.701 385 A CB -0.719 18.273 19.000 -0.013 0.000 0.816 385 A HN 0.172 nan 8.150 nan 0.000 0.458 386 S N -1.567 114.097 115.700 -0.061 0.000 2.475 386 S HA 0.396 4.864 4.470 -0.003 0.000 0.224 386 S C -0.059 174.276 174.600 -0.442 0.000 1.042 386 S CA 0.075 58.123 58.200 -0.253 0.000 0.935 386 S CB -0.013 63.015 63.200 -0.286 0.000 0.801 386 S HN 0.408 nan 8.310 nan 0.000 0.509 387 F N 0.500 120.424 119.950 -0.043 0.000 2.603 387 F HA 0.627 5.152 4.527 -0.002 0.000 0.317 387 F C 0.041 175.813 175.800 -0.046 0.000 1.066 387 F CA -0.815 57.156 58.000 -0.048 0.000 0.941 387 F CB 1.962 40.927 39.000 -0.058 0.000 1.291 387 F HN -0.189 nan 8.300 nan 0.000 0.472 388 S N 2.143 117.948 115.700 0.174 0.000 2.594 388 S HA 0.716 5.184 4.470 -0.003 0.000 0.296 388 S C -1.127 173.504 174.600 0.050 0.000 1.124 388 S CA -0.444 57.801 58.200 0.075 0.000 1.011 388 S CB 0.610 63.828 63.200 0.031 0.000 1.016 388 S HN 0.492 nan 8.310 nan 0.000 0.485 389 I N 4.291 124.865 120.570 0.007 0.000 2.354 389 I HA 0.458 4.627 4.170 -0.003 0.000 0.292 389 I C -0.159 175.937 176.117 -0.036 0.000 0.989 389 I CA -0.304 60.978 61.300 -0.030 0.000 1.188 389 I CB 1.614 39.573 38.000 -0.067 0.000 1.342 389 I HN 0.574 nan 8.210 nan 0.000 0.457 390 Q N 4.846 124.622 119.800 -0.040 0.000 2.416 390 Q HA 0.449 4.787 4.340 -0.003 0.000 0.281 390 Q C -1.458 174.512 176.000 -0.050 0.000 1.067 390 Q CA -1.140 54.639 55.803 -0.041 0.000 0.809 390 Q CB 3.203 31.924 28.738 -0.028 0.000 1.418 390 Q HN 0.353 nan 8.270 nan 0.000 0.411 391 L N 1.854 123.046 121.223 -0.050 0.000 2.360 391 L HA 0.224 4.562 4.340 -0.003 0.000 0.276 391 L C -0.450 176.396 176.870 -0.040 0.000 1.121 391 L CA 0.657 55.467 54.840 -0.051 0.000 0.845 391 L CB 1.012 43.040 42.059 -0.052 0.000 1.143 391 L HN 0.624 nan 8.230 nan 0.000 0.452 392 T N 6.930 121.460 114.554 -0.040 0.000 2.834 392 T HA 0.210 4.558 4.350 -0.003 0.000 0.298 392 T C -2.216 172.467 174.700 -0.028 0.000 0.966 392 T CA -0.927 61.154 62.100 -0.032 0.000 1.141 392 T CB 0.135 68.985 68.868 -0.031 0.000 0.905 392 T HN 0.466 nan 8.240 nan 0.000 0.535 393 P HA 0.061 nan 4.420 nan 0.000 0.266 393 P C 1.327 178.616 177.300 -0.019 0.000 1.180 393 P CA 1.307 64.394 63.100 -0.020 0.000 0.765 393 P CB 0.055 31.745 31.700 -0.018 0.000 0.806 394 G N 1.729 110.519 108.800 -0.017 0.000 2.855 394 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.231 394 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.231 394 G C 0.647 175.538 174.900 -0.016 0.000 1.242 394 G CA 0.536 45.627 45.100 -0.014 0.000 0.789 394 G HN 1.309 nan 8.290 nan 0.000 0.517 395 G N -0.568 108.220 108.800 -0.020 0.000 2.511 395 G HA2 0.487 4.446 3.960 -0.003 0.000 0.205 395 G HA3 0.487 4.446 3.960 -0.003 0.000 0.205 395 G C 0.873 175.757 174.900 -0.026 0.000 1.098 395 G CA 0.661 45.747 45.100 -0.024 0.000 0.812 395 G HN 1.865 nan 8.290 nan 0.000 0.497 396 G N 0.163 108.947 108.800 -0.028 0.000 2.583 396 G HA2 0.629 4.588 3.960 -0.003 0.000 0.275 396 G HA3 0.629 4.588 3.960 -0.003 0.000 0.275 396 G C -1.451 173.424 174.900 -0.042 0.000 1.342 396 G CA -0.538 44.544 45.100 -0.030 0.000 1.030 396 G HN 0.342 nan 8.290 nan 0.000 0.520 397 P HA 0.237 nan 4.420 nan 0.000 0.275 397 P C -0.100 177.156 177.300 -0.073 0.000 1.266 397 P CA -0.641 62.419 63.100 -0.067 0.000 0.793 397 P CB 0.453 32.112 31.700 -0.070 0.000 1.074 398 L N 0.282 121.448 121.223 -0.096 0.000 2.499 398 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 398 L C 0.946 177.767 176.870 -0.081 0.000 1.195 398 L CA 0.251 55.035 54.840 -0.094 0.000 0.882 398 L CB -0.174 41.812 42.059 -0.123 0.000 1.133 398 L HN 0.448 nan 8.230 nan 0.000 0.483 399 S N 3.561 119.224 115.700 -0.061 0.000 2.617 399 S HA 0.662 5.130 4.470 -0.003 0.000 0.283 399 S C -0.675 173.900 174.600 -0.041 0.000 1.189 399 S CA -0.955 57.217 58.200 -0.047 0.000 1.036 399 S CB 2.111 65.293 63.200 -0.031 0.000 1.014 399 S HN 0.405 nan 8.310 nan 0.000 0.522 400 L N 2.137 123.343 121.223 -0.028 0.000 2.313 400 L HA 0.621 4.959 4.340 -0.003 0.000 0.283 400 L C -0.516 176.392 176.870 0.064 0.000 1.013 400 L CA -0.356 54.488 54.840 0.006 0.000 0.816 400 L CB 1.086 43.121 42.059 -0.039 0.000 1.236 400 L HN 0.697 nan 8.230 nan 0.000 0.419 401 R N 3.636 124.194 120.500 0.097 0.000 2.664 401 R HA 0.892 5.231 4.340 -0.003 0.000 0.286 401 R C 0.018 176.380 176.300 0.103 0.000 0.967 401 R CA -0.199 55.947 56.100 0.077 0.000 0.933 401 R CB 1.548 31.862 30.300 0.022 0.000 1.146 401 R HN 0.949 nan 8.270 nan 0.000 0.468 402 G N 0.143 108.934 108.800 -0.015 0.000 2.384 402 G HA2 0.244 4.202 3.960 -0.003 0.000 0.204 402 G HA3 0.244 4.202 3.960 -0.003 0.000 0.204 402 G C -1.636 173.035 174.900 -0.381 0.000 1.237 402 G CA -0.360 44.598 45.100 -0.237 0.000 1.060 402 G HN 0.857 nan 8.290 nan 0.000 0.514 403 A N -1.566 120.728 122.820 -0.877 0.000 2.589 403 A HA 0.783 5.101 4.320 -0.003 0.000 0.296 403 A C -0.895 176.201 177.584 -0.813 0.000 1.062 403 A CA -0.027 51.639 52.037 -0.618 0.000 0.686 403 A CB 1.716 20.547 19.000 -0.282 0.000 1.282 403 A HN 2.218 nan 8.150 nan 0.000 0.404 404 L N 2.453 123.535 121.223 -0.235 0.000 2.433 404 L HA 0.436 4.774 4.340 -0.003 0.000 0.275 404 L C 1.043 177.854 176.870 -0.098 0.000 1.128 404 L CA 0.732 55.559 54.840 -0.021 0.000 0.875 404 L CB 0.400 42.551 42.059 0.153 0.000 1.171 404 L HN 0.901 nan 8.230 nan 0.000 0.463 405 S N 4.575 120.211 115.700 -0.106 0.000 2.600 405 S HA 0.206 4.675 4.470 -0.003 0.000 0.265 405 S C 1.357 175.924 174.600 -0.055 0.000 1.325 405 S CA -0.620 57.525 58.200 -0.091 0.000 1.002 405 S CB 0.625 63.772 63.200 -0.087 0.000 0.921 405 S HN 0.674 nan 8.310 nan 0.000 0.554 406 L N 0.415 121.605 121.223 -0.055 0.000 2.083 406 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 406 L C 2.912 179.759 176.870 -0.038 0.000 1.083 406 L CA 1.940 56.752 54.840 -0.047 0.000 0.752 406 L CB -0.669 41.361 42.059 -0.048 0.000 0.899 406 L HN 0.913 nan 8.230 nan 0.000 0.433 407 E N 0.280 120.460 120.200 -0.033 0.000 2.106 407 E HA -0.231 4.118 4.350 -0.003 0.000 0.192 407 E C 1.610 178.204 176.600 -0.011 0.000 0.984 407 E CA 1.278 57.665 56.400 -0.022 0.000 0.806 407 E CB 0.171 29.860 29.700 -0.019 0.000 0.750 407 E HN 0.410 nan 8.360 nan 0.000 0.458 408 D N 0.558 120.954 120.400 -0.007 0.000 2.097 408 D HA -0.186 4.453 4.640 -0.003 0.000 0.195 408 D C 2.009 178.312 176.300 0.004 0.000 0.989 408 D CA 1.135 55.143 54.000 0.014 0.000 0.827 408 D CB -0.290 40.537 40.800 0.044 0.000 0.966 408 D HN 0.353 nan 8.370 nan 0.000 0.456 409 Q N 0.393 120.185 119.800 -0.013 0.000 2.084 409 Q HA -0.077 4.262 4.340 -0.003 0.000 0.202 409 Q C 2.273 178.252 176.000 -0.035 0.000 0.978 409 Q CA 1.395 57.180 55.803 -0.031 0.000 0.844 409 Q CB -0.164 28.546 28.738 -0.048 0.000 0.898 409 Q HN 0.224 nan 8.270 nan 0.000 0.426 410 A N 0.841 123.641 122.820 -0.034 0.000 1.908 410 A HA -0.294 4.025 4.320 -0.003 0.000 0.218 410 A C 2.062 179.634 177.584 -0.019 0.000 1.181 410 A CA 1.804 53.822 52.037 -0.033 0.000 0.627 410 A CB -0.563 18.420 19.000 -0.029 0.000 0.818 410 A HN 0.249 nan 8.150 nan 0.000 0.445 411 Q N -0.698 119.099 119.800 -0.004 0.000 2.084 411 Q HA -0.094 4.244 4.340 -0.003 0.000 0.202 411 Q C 2.021 178.041 176.000 0.033 0.000 0.978 411 Q CA 2.054 57.862 55.803 0.008 0.000 0.844 411 Q CB -0.415 28.338 28.738 0.026 0.000 0.898 411 Q HN 0.698 nan 8.270 nan 0.000 0.426 412 M N -0.946 118.688 119.600 0.057 0.000 2.108 412 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 412 M C 2.048 178.422 176.300 0.122 0.000 1.066 412 M CA 1.715 57.093 55.300 0.130 0.000 1.107 412 M CB -0.361 32.254 32.600 0.025 0.000 1.356 412 M HN 0.310 nan 8.290 nan 0.000 0.406 413 A N -1.012 121.825 122.820 0.028 0.000 2.024 413 A HA -0.127 4.192 4.320 -0.003 0.000 0.220 413 A C 2.236 179.821 177.584 0.002 0.000 1.164 413 A CA 1.740 53.782 52.037 0.009 0.000 0.643 413 A CB -0.853 18.111 19.000 -0.061 0.000 0.806 413 A HN 0.374 nan 8.150 nan 0.000 0.451 414 V N -0.646 119.234 119.914 -0.057 0.000 2.878 414 V HA -0.058 4.061 4.120 -0.003 0.000 0.250 414 V C 1.987 177.827 176.094 -0.422 0.000 1.075 414 V CA 1.933 64.135 62.300 -0.162 0.000 1.096 414 V CB -0.245 31.497 31.823 -0.134 0.000 0.724 414 V HN 0.681 nan 8.190 nan 0.000 0.467 415 E N -1.164 118.824 120.200 -0.354 0.000 2.318 415 E HA 0.127 4.476 4.350 -0.003 0.000 0.193 415 E C -0.367 175.805 176.600 -0.713 0.000 0.998 415 E CA 0.284 56.302 56.400 -0.636 0.000 0.859 415 E CB 0.354 29.810 29.700 -0.406 0.000 0.812 415 E HN 0.536 nan 8.360 nan 0.000 0.492 416 F N 0.621 120.512 119.950 -0.098 0.000 2.563 416 F HA 0.328 4.853 4.527 -0.002 0.000 0.316 416 F C 0.195 176.010 175.800 0.025 0.000 1.076 416 F CA -1.057 56.921 58.000 -0.036 0.000 0.921 416 F CB 1.627 40.605 39.000 -0.037 0.000 1.209 416 F HN -0.292 nan 8.300 nan 0.000 0.462 417 K N 0.234 120.747 120.400 0.187 0.000 2.279 417 K HA 0.885 5.203 4.320 -0.003 0.000 0.238 417 K C -1.556 175.109 176.600 0.109 0.000 1.084 417 K CA -0.754 55.615 56.287 0.137 0.000 0.885 417 K CB 1.517 34.014 32.500 -0.006 0.000 1.319 417 K HN 0.555 nan 8.250 nan 0.000 0.494 418 c N 0.590 119.195 118.600 0.008 0.000 2.382 418 c HA 0.515 5.083 4.570 -0.003 0.000 0.327 418 c C -0.358 173.684 174.090 -0.080 0.000 1.250 418 c CA -0.690 55.626 56.329 -0.022 0.000 1.707 418 c CB 0.611 43.117 42.510 -0.007 0.000 2.272 418 c HN 0.771 nan 8.230 nan 0.000 0.506 419 R N 2.081 122.528 120.500 -0.089 0.000 2.288 419 R HA 0.484 4.823 4.340 -0.003 0.000 0.326 419 R C -0.827 175.406 176.300 -0.112 0.000 0.959 419 R CA -0.255 55.792 56.100 -0.088 0.000 0.834 419 R CB 0.509 30.758 30.300 -0.086 0.000 1.157 419 R HN 0.911 nan 8.270 nan 0.000 0.470 420 c N 4.029 122.592 118.600 -0.061 0.000 2.652 420 c HA 0.214 4.783 4.570 -0.003 0.000 0.412 420 c C 0.457 174.581 174.090 0.056 0.000 1.294 420 c CA -0.450 55.854 56.329 -0.042 0.000 2.127 420 c CB -0.351 42.219 42.510 0.101 0.000 2.691 420 c HN 0.665 nan 8.230 nan 0.000 0.615 421 Y N 1.966 122.374 120.300 0.181 0.000 2.550 421 Y HA 0.144 4.693 4.550 -0.003 0.000 0.343 421 Y C -1.512 174.561 175.900 0.288 0.000 1.245 421 Y CA -1.551 56.682 58.100 0.221 0.000 1.462 421 Y CB -0.143 38.462 38.460 0.241 0.000 1.340 421 Y HN 0.492 nan 8.280 nan 0.000 0.604 422 P HA -0.043 nan 4.420 nan 0.000 0.262 422 P C 0.643 178.130 177.300 0.311 0.000 1.182 422 P CA 1.742 65.016 63.100 0.290 0.000 0.761 422 P CB 0.380 32.225 31.700 0.243 0.000 0.795 423 G N 0.500 109.406 108.800 0.176 0.000 2.213 423 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.236 423 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.236 423 G C -0.627 174.076 174.900 -0.329 0.000 0.991 423 G CA -0.673 44.384 45.100 -0.073 0.000 0.629 423 G HN 0.410 nan 8.290 nan 0.000 0.517 424 W N 0.717 122.051 121.300 0.058 0.000 2.689 424 W HA 0.733 5.392 4.660 -0.003 0.000 0.340 424 W C 0.287 176.812 176.519 0.010 0.000 1.060 424 W CA -0.908 56.446 57.345 0.015 0.000 1.218 424 W CB 1.334 30.810 29.460 0.027 0.000 1.410 424 W HN 0.165 nan 8.180 nan 0.000 0.528 425 Q N 1.988 121.927 119.800 0.230 0.000 2.257 425 Q HA 0.633 4.971 4.340 -0.003 0.000 0.255 425 Q C 0.125 176.171 176.000 0.077 0.000 0.920 425 Q CA -0.484 55.379 55.803 0.100 0.000 0.927 425 Q CB 1.325 30.087 28.738 0.040 0.000 1.229 425 Q HN 0.627 nan 8.270 nan 0.000 0.433 426 A N 4.804 127.625 122.820 0.002 0.000 2.507 426 A HA 0.151 4.469 4.320 -0.003 0.000 0.235 426 A C -1.542 175.946 177.584 -0.160 0.000 1.070 426 A CA -0.774 51.201 52.037 -0.104 0.000 0.768 426 A CB -0.144 18.788 19.000 -0.113 0.000 1.011 426 A HN 0.841 nan 8.150 nan 0.000 0.502 427 P HA 0.025 nan 4.420 nan 0.000 0.230 427 P C 0.267 177.128 177.300 -0.731 0.000 1.168 427 P CA 0.960 63.644 63.100 -0.693 0.000 0.793 427 P CB 0.091 31.119 31.700 -1.119 0.000 0.851 428 W N -1.252 120.062 121.300 0.024 0.000 3.008 428 W HA 0.278 4.936 4.660 -0.002 0.000 0.355 428 W C 0.296 176.830 176.519 0.024 0.000 1.095 428 W CA -0.319 57.032 57.345 0.011 0.000 1.738 428 W CB -0.612 28.852 29.460 0.007 0.000 1.091 428 W HN -0.156 nan 8.180 nan 0.000 0.574 429 c N 1.001 119.720 118.600 0.197 0.000 4.456 429 c HA -0.276 4.293 4.570 -0.003 0.000 0.288 429 c C 1.955 176.226 174.090 0.301 0.000 1.374 429 c CA 0.921 57.388 56.329 0.229 0.000 1.956 429 c CB -2.550 40.014 42.510 0.089 0.000 1.255 429 c HN 0.650 nan 8.230 nan 0.000 0.788 430 E N 0.584 120.976 120.200 0.320 0.000 2.122 430 E HA 0.007 4.355 4.350 -0.003 0.000 0.190 430 E C 1.137 177.994 176.600 0.429 0.000 0.977 430 E CA 0.432 57.021 56.400 0.314 0.000 0.820 430 E CB 0.334 30.182 29.700 0.247 0.000 0.770 430 E HN 0.731 nan 8.360 nan 0.000 0.462 431 R N 0.816 121.549 120.500 0.388 0.000 2.711 431 R HA 0.338 4.676 4.340 -0.003 0.000 0.284 431 R C -0.523 175.855 176.300 0.129 0.000 0.968 431 R CA -0.803 55.451 56.100 0.255 0.000 0.924 431 R CB 1.613 31.974 30.300 0.101 0.000 1.162 431 R HN -0.095 nan 8.270 nan 0.000 0.465 432 K N 1.272 121.495 120.400 -0.295 0.000 2.414 432 K HA 0.073 4.392 4.320 -0.003 0.000 0.272 432 K C 0.210 176.619 176.600 -0.318 0.000 0.993 432 K CA 0.054 55.941 56.287 -0.666 0.000 0.964 432 K CB 0.618 32.655 32.500 -0.771 0.000 0.925 432 K HN 0.689 nan 8.250 nan 0.000 0.487 433 S N 1.929 117.458 115.700 -0.284 0.000 2.624 433 S HA 0.116 4.584 4.470 -0.003 0.000 0.263 433 S C 1.588 176.037 174.600 -0.252 0.000 1.287 433 S CA -0.727 57.367 58.200 -0.178 0.000 0.990 433 S CB 0.657 63.813 63.200 -0.073 0.000 0.950 433 S HN 0.554 nan 8.310 nan 0.000 0.561 434 M N -0.168 119.226 119.600 -0.344 0.000 2.471 434 M HA -0.188 4.291 4.480 -0.003 0.000 0.260 434 M C 0.349 176.226 176.300 -0.704 0.000 1.065 434 M CA 2.235 57.100 55.300 -0.725 0.000 1.075 434 M CB -0.501 31.413 32.600 -1.143 0.000 1.258 434 M HN 0.787 nan 8.290 nan 0.000 0.457 435 W N 0.424 121.704 121.300 -0.033 0.000 2.220 435 W HA 0.303 4.961 4.660 -0.002 0.000 0.380 435 W C 0.045 176.540 176.519 -0.039 0.000 0.682 435 W CA -0.565 56.764 57.345 -0.026 0.000 2.400 435 W CB -0.066 29.393 29.460 -0.002 0.000 1.825 435 W HN -0.007 nan 8.180 nan 0.000 0.687 436 T N 0.000 114.573 114.554 0.031 0.000 3.816 436 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 436 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 436 T CB 0.000 68.776 68.868 -0.154 0.000 0.612 436 T HN 0.000 nan 8.240 nan 0.000 0.658