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 1cjc_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQICVVGSG PAGFYTAQHL LKHHSRAHVD IYEKQLVPFG LVRFGVAPDH DATA SEQUENCE PEVKNVINTF TQTARSDRCA FYGNVEVGRD VTVQELQDAY HAVVLSYGAE DATA SEQUENCE DHQALDIPGE ELPGVFSARA FVGWYNGLPE NRELAPDLSC DTAVILGQGN DATA SEQUENCE VALDVARILL TPPDHLEKTD ITEAALGALR QSRVKTVWIV GRRGPLQVAF DATA SEQUENCE TIKELREMIQ LPGTRPMLDP ADFLGLQDRI KEAARPRKRL MELLLRTATE DATA SEQUENCE KPGVEEAARR ASASRAWGLR FFRSPQQVLP SPDGRRAAGI RLAVTRLEGI DATA SEQUENCE GEATRAVPTG DVEDLPCGLV LSSIGYKSRP IDPSVPFDPK LGVVPNMEGR DATA SEQUENCE VVDVPGLYCS GWVKRGPTGV ITTTMTDSFL TGQILLQDLK AGHLPSGPRP DATA SEQUENCE GSAFIKALLD SRGVWPVSFS DWEKLDAEEV SRGQASGKPR EKLLDPQEML DATA SEQUENCE RLLGH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.749 174.700 0.082 0.000 1.109 6 T CA 0.000 62.148 62.100 0.079 0.000 1.349 6 T CB 0.000 68.925 68.868 0.095 0.000 0.612 7 P HA 0.284 nan 4.420 nan 0.000 0.267 7 P C -0.647 176.767 177.300 0.190 0.000 1.205 7 P CA -0.139 62.897 63.100 -0.106 0.000 0.765 7 P CB 0.460 31.961 31.700 -0.331 0.000 0.828 8 Q N 2.915 123.028 119.800 0.522 0.000 2.368 8 Q HA 0.478 4.817 4.340 -0.002 0.000 0.263 8 Q C -0.277 176.032 176.000 0.515 0.000 1.009 8 Q CA -0.214 55.857 55.803 0.446 0.000 0.818 8 Q CB 1.585 30.469 28.738 0.243 0.000 1.239 8 Q HN 0.482 nan 8.270 nan 0.000 0.464 9 I N 1.278 122.092 120.570 0.407 0.000 2.569 9 I HA 0.467 4.636 4.170 -0.002 0.000 0.296 9 I C -0.149 175.980 176.117 0.019 0.000 1.028 9 I CA -1.083 60.348 61.300 0.219 0.000 1.082 9 I CB 2.034 40.092 38.000 0.098 0.000 1.264 9 I HN 0.538 nan 8.210 nan 0.000 0.429 10 C N 6.329 125.468 119.300 -0.268 0.000 2.507 10 C HA 0.855 5.314 4.460 -0.002 0.000 0.319 10 C C -0.671 174.243 174.990 -0.128 0.000 1.208 10 C CA -0.302 58.459 59.018 -0.428 0.000 1.619 10 C CB 1.189 28.168 27.740 -1.267 0.000 2.230 10 C HN 0.581 nan 8.230 nan 0.000 0.492 11 V N 5.311 125.209 119.914 -0.027 0.000 2.540 11 V HA 0.475 4.594 4.120 -0.002 0.000 0.302 11 V C -0.314 175.826 176.094 0.076 0.000 1.035 11 V CA -0.420 61.885 62.300 0.009 0.000 0.873 11 V CB 1.850 33.646 31.823 -0.046 0.000 0.992 11 V HN 0.791 nan 8.190 nan 0.000 0.428 12 V N 4.204 124.172 119.914 0.090 0.000 2.288 12 V HA 0.856 4.975 4.120 -0.002 0.000 0.266 12 V C 0.556 176.739 176.094 0.148 0.000 1.048 12 V CA 0.356 62.730 62.300 0.123 0.000 0.842 12 V CB 0.442 32.328 31.823 0.106 0.000 1.064 12 V HN 1.275 nan 8.190 nan 0.000 0.472 13 G N 3.495 112.359 108.800 0.105 0.000 3.014 13 G HA2 0.025 3.984 3.960 -0.002 0.000 0.683 13 G HA3 0.025 3.984 3.960 -0.002 0.000 0.683 13 G C -0.085 174.823 174.900 0.013 0.000 1.271 13 G CA -0.258 44.900 45.100 0.097 0.000 0.843 13 G HN 1.082 nan 8.290 nan 0.000 0.612 14 S N 1.066 116.788 115.700 0.036 0.000 2.561 14 S HA 0.605 5.074 4.470 -0.002 0.000 0.245 14 S C 1.263 175.938 174.600 0.126 0.000 1.001 14 S CA 0.697 58.885 58.200 -0.021 0.000 1.002 14 S CB 0.547 63.834 63.200 0.145 0.000 0.805 14 S HN 1.815 nan 8.310 nan 0.000 0.458 15 G N 2.207 111.048 108.800 0.068 0.000 2.508 15 G HA2 0.442 4.401 3.960 -0.002 0.000 0.278 15 G HA3 0.442 4.401 3.960 -0.002 0.000 0.278 15 G C -1.670 173.218 174.900 -0.020 0.000 1.389 15 G CA -1.552 43.591 45.100 0.071 0.000 1.050 15 G HN 0.202 nan 8.290 nan 0.000 0.522 16 P HA -0.101 nan 4.420 nan 0.000 0.215 16 P C 2.049 179.368 177.300 0.032 0.000 1.153 16 P CA 2.228 65.334 63.100 0.009 0.000 0.853 16 P CB 0.036 31.878 31.700 0.235 0.000 0.788 17 A N -0.211 122.628 122.820 0.031 0.000 1.902 17 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 17 A C 2.509 180.104 177.584 0.018 0.000 1.181 17 A CA 2.087 54.157 52.037 0.054 0.000 0.623 17 A CB -1.857 17.161 19.000 0.030 0.000 0.818 17 A HN 0.277 nan 8.150 nan 0.000 0.443 18 G N -1.358 107.409 108.800 -0.055 0.000 2.421 18 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.216 18 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.216 18 G C 1.371 176.135 174.900 -0.227 0.000 1.171 18 G CA 1.070 46.090 45.100 -0.133 0.000 0.775 18 G HN 0.387 nan 8.290 nan 0.000 0.543 19 F N -0.286 119.457 119.950 -0.345 0.000 2.146 19 F HA 0.073 4.599 4.527 -0.002 0.000 0.298 19 F C 2.471 178.113 175.800 -0.263 0.000 1.096 19 F CA 0.821 58.509 58.000 -0.520 0.000 1.275 19 F CB -0.396 37.791 39.000 -1.355 0.000 1.008 19 F HN 0.081 nan 8.300 nan 0.000 0.480 20 Y N -0.179 120.172 120.300 0.084 0.000 2.314 20 Y HA -0.151 4.395 4.550 -0.007 0.000 0.293 20 Y C 2.590 178.681 175.900 0.318 0.000 1.129 20 Y CA 1.442 59.696 58.100 0.257 0.000 1.201 20 Y CB -1.410 37.096 38.460 0.077 0.000 0.999 20 Y HN -0.050 nan 8.280 nan 0.000 0.541 21 T N -0.262 114.472 114.554 0.299 0.000 2.777 21 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 21 T C 2.266 177.095 174.700 0.215 0.000 1.040 21 T CA 1.313 63.556 62.100 0.238 0.000 1.141 21 T CB -0.597 68.338 68.868 0.111 0.000 0.868 21 T HN 0.398 nan 8.240 nan 0.000 0.444 22 A N 1.336 124.226 122.820 0.118 0.000 1.902 22 A HA -0.189 4.131 4.320 -0.002 0.000 0.217 22 A C 2.296 179.965 177.584 0.143 0.000 1.181 22 A CA 1.898 53.977 52.037 0.070 0.000 0.623 22 A CB -0.791 18.179 19.000 -0.049 0.000 0.818 22 A HN 0.558 nan 8.150 nan 0.000 0.443 23 Q N -1.231 118.710 119.800 0.234 0.000 2.084 23 Q HA -0.296 4.043 4.340 -0.002 0.000 0.202 23 Q C 1.981 178.105 176.000 0.207 0.000 0.978 23 Q CA 2.186 58.133 55.803 0.240 0.000 0.844 23 Q CB -0.290 28.672 28.738 0.373 0.000 0.898 23 Q HN 0.892 nan 8.270 nan 0.000 0.426 24 H N -0.012 119.191 119.070 0.222 0.000 2.353 24 H HA -0.071 4.523 4.556 0.063 0.000 0.300 24 H C 1.966 177.395 175.328 0.168 0.000 1.090 24 H CA 1.852 57.992 56.048 0.152 0.000 1.327 24 H CB -0.107 29.781 29.762 0.210 0.000 1.383 24 H HN 0.230 nan 8.280 nan 0.000 0.508 25 L N -0.213 121.148 121.223 0.230 0.000 2.046 25 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 25 L C 2.374 179.287 176.870 0.071 0.000 1.077 25 L CA 1.018 55.944 54.840 0.144 0.000 0.747 25 L CB -0.347 41.779 42.059 0.113 0.000 0.896 25 L HN 0.326 nan 8.230 nan 0.000 0.432 26 L N -0.337 120.908 121.223 0.037 0.000 2.156 26 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 26 L C 2.666 179.506 176.870 -0.051 0.000 1.095 26 L CA 1.004 55.846 54.840 0.003 0.000 0.770 26 L CB -0.440 41.614 42.059 -0.009 0.000 0.914 26 L HN 0.246 nan 8.230 nan 0.000 0.439 27 K N -0.567 119.753 120.400 -0.132 0.000 2.057 27 K HA -0.149 4.171 4.320 -0.002 0.000 0.206 27 K C 1.895 178.226 176.600 -0.448 0.000 1.050 27 K CA 1.144 57.244 56.287 -0.312 0.000 0.935 27 K CB 0.065 32.283 32.500 -0.469 0.000 0.715 27 K HN 0.394 nan 8.250 nan 0.000 0.439 28 H N -1.821 117.130 119.070 -0.199 0.000 2.553 28 H HA 0.052 4.617 4.556 0.014 0.000 0.265 28 H C -0.218 175.076 175.328 -0.058 0.000 0.964 28 H CA 0.410 56.353 56.048 -0.175 0.000 1.156 28 H CB 0.305 29.881 29.762 -0.309 0.000 1.411 28 H HN 0.245 nan 8.280 nan 0.000 0.558 29 H N 0.532 119.596 119.070 -0.009 0.000 2.906 29 H HA 0.128 4.679 4.556 -0.008 0.000 0.324 29 H C 0.961 176.283 175.328 -0.010 0.000 0.973 29 H CA -0.232 55.819 56.048 0.006 0.000 1.321 29 H CB 1.186 30.962 29.762 0.023 0.000 1.535 29 H HN 0.042 nan 8.280 nan 0.000 0.518 30 S N 3.950 119.675 115.700 0.042 0.000 2.481 30 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 30 S C 1.427 176.118 174.600 0.151 0.000 0.996 30 S CA 0.345 58.583 58.200 0.063 0.000 0.942 30 S CB 0.168 63.360 63.200 -0.013 0.000 0.768 30 S HN 0.632 nan 8.310 nan 0.000 0.520 31 R N 0.950 121.649 120.500 0.331 0.000 2.287 31 R HA 0.456 4.795 4.340 -0.002 0.000 0.197 31 R C 0.968 177.363 176.300 0.158 0.000 0.900 31 R CA 0.611 56.848 56.100 0.229 0.000 1.052 31 R CB -0.851 29.593 30.300 0.240 0.000 1.117 31 R HN 0.440 nan 8.270 nan 0.000 0.568 32 A N 2.710 125.575 122.820 0.075 0.000 2.587 32 A HA -0.057 4.262 4.320 -0.002 0.000 0.233 32 A C -0.187 177.436 177.584 0.066 0.000 1.049 32 A CA 0.442 52.434 52.037 -0.074 0.000 0.754 32 A CB -0.136 18.717 19.000 -0.245 0.000 0.977 32 A HN 0.272 nan 8.150 nan 0.000 0.509 33 H N 1.368 120.467 119.070 0.049 0.000 2.469 33 H HA 0.595 5.150 4.556 -0.001 0.000 0.342 33 H C -1.483 173.912 175.328 0.112 0.000 1.115 33 H CA -0.429 55.674 56.048 0.091 0.000 1.204 33 H CB 1.529 31.364 29.762 0.122 0.000 1.492 33 H HN 0.359 nan 8.280 nan 0.000 0.499 34 V N 5.330 125.126 119.914 -0.197 0.000 2.531 34 V HA 0.158 4.277 4.120 -0.002 0.000 0.301 34 V C -0.548 175.575 176.094 0.047 0.000 1.034 34 V CA -0.872 61.429 62.300 0.002 0.000 0.865 34 V CB 1.879 33.665 31.823 -0.061 0.000 0.995 34 V HN 0.742 nan 8.190 nan 0.000 0.424 35 D N 4.341 124.847 120.400 0.177 0.000 2.217 35 D HA 0.577 5.216 4.640 -0.002 0.000 0.243 35 D C -0.479 175.795 176.300 -0.042 0.000 1.054 35 D CA -0.072 54.022 54.000 0.158 0.000 0.838 35 D CB 2.410 43.402 40.800 0.321 0.000 1.162 35 D HN 0.346 nan 8.370 nan 0.000 0.472 36 I N 2.757 123.246 120.570 -0.135 0.000 2.355 36 I HA 0.218 4.387 4.170 -0.002 0.000 0.288 36 I C -0.612 175.347 176.117 -0.262 0.000 0.999 36 I CA -0.791 60.411 61.300 -0.163 0.000 1.163 36 I CB 0.674 38.538 38.000 -0.226 0.000 1.316 36 I HN 0.150 nan 8.210 nan 0.000 0.454 37 Y N 4.399 124.662 120.300 -0.061 0.000 2.334 37 Y HA 0.513 5.059 4.550 -0.006 0.000 0.328 37 Y C 0.223 176.053 175.900 -0.117 0.000 1.130 37 Y CA -0.433 57.611 58.100 -0.094 0.000 1.163 37 Y CB 1.445 39.868 38.460 -0.063 0.000 1.207 37 Y HN 0.482 nan 8.280 nan 0.000 0.471 38 E N 1.603 121.778 120.200 -0.041 0.000 2.321 38 E HA 0.260 4.609 4.350 -0.002 0.000 0.278 38 E C -0.389 176.208 176.600 -0.006 0.000 0.902 38 E CA -0.890 55.509 56.400 -0.002 0.000 0.758 38 E CB 1.218 30.952 29.700 0.057 0.000 1.213 38 E HN 0.566 nan 8.360 nan 0.000 0.426 39 K N 2.679 123.092 120.400 0.021 0.000 2.167 39 K HA 0.102 4.421 4.320 -0.002 0.000 0.203 39 K C 0.510 177.113 176.600 0.004 0.000 1.052 39 K CA 0.392 56.681 56.287 0.003 0.000 0.956 39 K CB 0.074 32.568 32.500 -0.010 0.000 0.735 39 K HN 0.399 nan 8.250 nan 0.000 0.451 40 Q N 0.937 120.755 119.800 0.029 0.000 2.471 40 Q HA 0.096 4.435 4.340 -0.002 0.000 0.223 40 Q C 1.365 177.389 176.000 0.040 0.000 1.045 40 Q CA 0.051 55.875 55.803 0.036 0.000 0.956 40 Q CB 0.869 29.663 28.738 0.094 0.000 1.249 40 Q HN 0.265 nan 8.270 nan 0.000 0.549 41 L N 0.275 121.517 121.223 0.032 0.000 2.395 41 L HA -0.003 4.336 4.340 -0.002 0.000 0.218 41 L C 0.944 177.845 176.870 0.052 0.000 1.130 41 L CA 0.268 55.116 54.840 0.014 0.000 0.826 41 L CB -0.016 42.035 42.059 -0.012 0.000 0.941 41 L HN 0.331 nan 8.230 nan 0.000 0.451 42 V N -4.078 115.840 119.914 0.007 0.000 2.864 42 V HA 0.652 4.771 4.120 -0.002 0.000 0.314 42 V C -2.626 173.223 176.094 -0.408 0.000 1.073 42 V CA -2.128 59.994 62.300 -0.297 0.000 0.956 42 V CB 1.878 33.464 31.823 -0.394 0.000 1.023 42 V HN -0.200 nan 8.190 nan 0.000 0.435 43 P HA 0.561 nan 4.420 nan 0.000 0.279 43 P C -0.513 176.228 177.300 -0.932 0.000 1.276 43 P CA 0.118 62.615 63.100 -1.004 0.000 0.801 43 P CB 0.730 31.340 31.700 -1.818 0.000 1.127 44 F N -3.611 116.294 119.950 -0.075 0.000 2.099 44 F HA -0.151 4.373 4.527 -0.005 0.000 0.431 44 F C 1.379 177.166 175.800 -0.021 0.000 0.541 44 F CA 0.987 58.956 58.000 -0.052 0.000 1.899 44 F CB -2.797 36.108 39.000 -0.158 0.000 2.607 44 F HN 0.716 nan 8.300 nan 0.000 0.251 45 G N 1.004 109.899 108.800 0.159 0.000 2.614 45 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.303 45 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.303 45 G C 1.031 176.035 174.900 0.173 0.000 1.270 45 G CA 0.474 45.688 45.100 0.190 0.000 0.988 45 G HN 0.578 nan 8.290 nan 0.000 0.551 46 L N 0.833 122.101 121.223 0.076 0.000 2.450 46 L HA -0.068 4.271 4.340 -0.002 0.000 0.224 46 L C 3.019 179.900 176.870 0.017 0.000 1.149 46 L CA 0.886 55.746 54.840 0.033 0.000 0.816 46 L CB -0.547 41.438 42.059 -0.124 0.000 0.932 46 L HN 0.388 nan 8.230 nan 0.000 0.449 47 V N -0.284 119.644 119.914 0.024 0.000 2.407 47 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 47 V C 2.603 178.664 176.094 -0.054 0.000 1.055 47 V CA 1.893 64.192 62.300 -0.002 0.000 1.049 47 V CB -0.640 31.187 31.823 0.007 0.000 0.662 47 V HN 0.499 nan 8.190 nan 0.000 0.455 48 R N -0.879 119.540 120.500 -0.135 0.000 2.066 48 R HA -0.004 4.335 4.340 -0.002 0.000 0.224 48 R C 2.018 178.127 176.300 -0.318 0.000 1.122 48 R CA 1.349 57.247 56.100 -0.337 0.000 0.974 48 R CB -0.055 29.801 30.300 -0.739 0.000 0.871 48 R HN 0.434 nan 8.270 nan 0.000 0.435 49 F N -0.929 119.030 119.950 0.016 0.000 2.746 49 F HA 0.356 4.881 4.527 -0.003 0.000 0.297 49 F C 1.813 177.600 175.800 -0.022 0.000 1.113 49 F CA 0.521 58.516 58.000 -0.009 0.000 1.367 49 F CB 0.471 39.463 39.000 -0.014 0.000 1.111 49 F HN 0.160 nan 8.300 nan 0.000 0.590 50 G N -0.351 108.531 108.800 0.137 0.000 2.808 50 G HA2 0.107 4.066 3.960 -0.002 0.000 0.210 50 G HA3 0.107 4.066 3.960 -0.002 0.000 0.210 50 G C 0.227 175.195 174.900 0.113 0.000 1.177 50 G CA 0.003 45.156 45.100 0.089 0.000 0.853 50 G HN -0.081 nan 8.290 nan 0.000 0.625 51 V N 2.734 122.707 119.914 0.098 0.000 2.644 51 V HA 0.350 4.469 4.120 -0.002 0.000 0.305 51 V C 1.161 177.345 176.094 0.150 0.000 1.053 51 V CA -0.272 62.105 62.300 0.130 0.000 1.186 51 V CB 0.260 32.133 31.823 0.083 0.000 0.895 51 V HN 0.549 nan 8.190 nan 0.000 0.490 52 A N 8.885 131.805 122.820 0.167 0.000 2.483 52 A HA 0.325 4.644 4.320 -0.002 0.000 0.238 52 A C -0.510 177.081 177.584 0.011 0.000 1.070 52 A CA -0.720 51.374 52.037 0.095 0.000 0.770 52 A CB -0.133 18.776 19.000 -0.152 0.000 1.008 52 A HN 0.754 nan 8.150 nan 0.000 0.497 53 P HA -0.136 nan 4.420 nan 0.000 0.222 53 P C 0.309 177.559 177.300 -0.084 0.000 1.147 53 P CA 1.460 64.524 63.100 -0.061 0.000 0.790 53 P CB -0.031 31.607 31.700 -0.102 0.000 0.780 54 D N -1.938 118.372 120.400 -0.150 0.000 2.325 54 D HA -0.084 4.555 4.640 -0.002 0.000 0.225 54 D C 0.302 176.586 176.300 -0.026 0.000 1.096 54 D CA -0.015 53.910 54.000 -0.125 0.000 0.844 54 D CB -1.394 39.305 40.800 -0.169 0.000 0.925 54 D HN 0.333 nan 8.370 nan 0.000 0.513 55 H N 0.514 119.567 119.070 -0.028 0.000 2.500 55 H HA 0.189 4.744 4.556 -0.001 0.000 0.243 55 H C -1.552 173.756 175.328 -0.033 0.000 1.318 55 H CA -1.650 54.384 56.048 -0.023 0.000 1.077 55 H CB 1.174 30.934 29.762 -0.004 0.000 1.748 55 H HN 0.051 nan 8.280 nan 0.000 0.556 56 P HA -0.246 nan 4.420 nan 0.000 0.218 56 P C 1.567 178.854 177.300 -0.021 0.000 1.148 56 P CA 1.220 64.323 63.100 0.005 0.000 0.822 56 P CB 0.459 32.150 31.700 -0.015 0.000 0.784 57 E N 0.679 120.870 120.200 -0.016 0.000 2.130 57 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 57 E C 1.984 178.545 176.600 -0.064 0.000 0.998 57 E CA 1.268 57.640 56.400 -0.046 0.000 0.806 57 E CB -1.805 27.868 29.700 -0.045 0.000 0.738 57 E HN 0.123 nan 8.360 nan 0.000 0.459 58 V N 1.648 121.533 119.914 -0.048 0.000 2.490 58 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 58 V C 2.316 178.359 176.094 -0.085 0.000 1.061 58 V CA 2.102 64.367 62.300 -0.058 0.000 1.064 58 V CB -0.547 31.259 31.823 -0.028 0.000 0.670 58 V HN 0.241 nan 8.190 nan 0.000 0.461 59 K N 0.232 120.578 120.400 -0.090 0.000 2.439 59 K HA -0.034 4.285 4.320 -0.002 0.000 0.197 59 K C 1.628 178.085 176.600 -0.237 0.000 1.041 59 K CA 0.446 56.643 56.287 -0.150 0.000 0.970 59 K CB -0.222 32.211 32.500 -0.112 0.000 0.773 59 K HN 0.399 nan 8.250 nan 0.000 0.479 60 N N 1.109 119.689 118.700 -0.200 0.000 2.513 60 N HA -0.121 4.618 4.740 -0.002 0.000 0.187 60 N C 1.706 177.006 175.510 -0.350 0.000 1.056 60 N CA 1.058 53.969 53.050 -0.231 0.000 0.907 60 N CB -0.223 38.171 38.487 -0.155 0.000 0.954 60 N HN 0.165 nan 8.380 nan 0.000 0.445 61 V N -1.390 118.254 119.914 -0.449 0.000 2.867 61 V HA -0.124 3.995 4.120 -0.002 0.000 0.260 61 V C 1.950 177.282 176.094 -1.269 0.000 1.099 61 V CA 1.077 62.922 62.300 -0.759 0.000 1.122 61 V CB -0.806 30.561 31.823 -0.761 0.000 0.708 61 V HN 0.151 nan 8.190 nan 0.000 0.490 62 I N 1.149 121.125 120.570 -0.990 0.000 2.361 62 I HA -0.168 4.001 4.170 -0.002 0.000 0.251 62 I C 2.533 178.245 176.117 -0.675 0.000 1.133 62 I CA 1.508 62.174 61.300 -1.057 0.000 1.413 62 I CB -0.557 36.874 38.000 -0.948 0.000 1.073 62 I HN 0.374 nan 8.210 nan 0.000 0.424 63 N N -0.032 118.389 118.700 -0.463 0.000 2.120 63 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 63 N C 1.941 177.307 175.510 -0.240 0.000 1.024 63 N CA 1.784 54.676 53.050 -0.263 0.000 0.852 63 N CB -0.522 37.850 38.487 -0.192 0.000 1.003 63 N HN 0.263 nan 8.380 nan 0.000 0.424 64 T N 0.418 114.785 114.554 -0.312 0.000 2.904 64 T HA -0.006 4.343 4.350 -0.002 0.000 0.267 64 T C 1.503 176.142 174.700 -0.101 0.000 1.059 64 T CA 0.532 62.530 62.100 -0.171 0.000 1.137 64 T CB -0.137 68.671 68.868 -0.099 0.000 0.879 64 T HN -0.011 nan 8.240 nan 0.000 0.467 65 F N 1.924 121.608 119.950 -0.442 0.000 2.126 65 F HA -0.021 4.506 4.527 0.000 0.000 0.299 65 F C 2.839 178.315 175.800 -0.541 0.000 1.096 65 F CA 1.003 58.560 58.000 -0.738 0.000 1.255 65 F CB -1.666 36.546 39.000 -1.313 0.000 0.997 65 F HN 0.171 nan 8.300 nan 0.000 0.479 66 T N -0.305 114.175 114.554 -0.125 0.000 2.788 66 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 66 T C 1.988 176.653 174.700 -0.059 0.000 1.044 66 T CA 1.082 63.211 62.100 0.048 0.000 1.139 66 T CB -0.133 68.870 68.868 0.224 0.000 0.867 66 T HN 0.181 nan 8.240 nan 0.000 0.454 67 Q N 0.689 120.458 119.800 -0.050 0.000 2.079 67 Q HA -0.042 4.297 4.340 -0.002 0.000 0.200 67 Q C 2.610 178.582 176.000 -0.046 0.000 0.974 67 Q CA 1.321 57.103 55.803 -0.036 0.000 0.840 67 Q CB -0.959 27.765 28.738 -0.022 0.000 0.898 67 Q HN 0.458 nan 8.270 nan 0.000 0.430 68 T N 1.464 116.006 114.554 -0.021 0.000 2.746 68 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 68 T C 1.834 176.504 174.700 -0.051 0.000 1.039 68 T CA 1.442 63.554 62.100 0.019 0.000 1.142 68 T CB -0.215 68.743 68.868 0.151 0.000 0.866 68 T HN 0.415 nan 8.240 nan 0.000 0.444 69 A N 1.395 124.114 122.820 -0.168 0.000 2.019 69 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 69 A C 2.243 179.560 177.584 -0.446 0.000 1.164 69 A CA 1.108 52.861 52.037 -0.474 0.000 0.644 69 A CB -0.364 17.802 19.000 -1.390 0.000 0.805 69 A HN 0.398 nan 8.150 nan 0.000 0.449 70 R N 0.562 120.892 120.500 -0.283 0.000 2.310 70 R HA 0.050 4.389 4.340 -0.002 0.000 0.202 70 R C 0.759 177.040 176.300 -0.031 0.000 0.933 70 R CA 0.502 56.553 56.100 -0.081 0.000 1.054 70 R CB -0.072 30.230 30.300 0.003 0.000 0.985 70 R HN 0.623 nan 8.270 nan 0.000 0.489 71 S N 0.139 115.808 115.700 -0.052 0.000 2.593 71 S HA 0.033 4.502 4.470 -0.002 0.000 0.269 71 S C 0.497 175.093 174.600 -0.007 0.000 1.334 71 S CA -0.753 57.433 58.200 -0.024 0.000 1.015 71 S CB 1.265 64.446 63.200 -0.031 0.000 0.912 71 S HN -0.032 nan 8.310 nan 0.000 0.541 72 D N 1.061 121.472 120.400 0.017 0.000 2.182 72 D HA -0.061 4.579 4.640 -0.002 0.000 0.201 72 D C 1.549 177.892 176.300 0.072 0.000 0.986 72 D CA 1.305 55.337 54.000 0.054 0.000 0.847 72 D CB -0.143 40.693 40.800 0.059 0.000 0.942 72 D HN 0.609 nan 8.370 nan 0.000 0.467 73 R N -0.904 119.585 120.500 -0.018 0.000 2.388 73 R HA 0.231 4.570 4.340 -0.002 0.000 0.247 73 R C -0.224 175.713 176.300 -0.606 0.000 0.931 73 R CA -0.194 55.805 56.100 -0.168 0.000 1.082 73 R CB 0.322 30.576 30.300 -0.077 0.000 1.135 73 R HN 0.063 nan 8.270 nan 0.000 0.525 74 C N 0.277 119.376 119.300 -0.335 0.000 2.563 74 C HA 0.847 5.306 4.460 -0.002 0.000 0.314 74 C C -0.852 174.087 174.990 -0.085 0.000 1.199 74 C CA -0.376 58.469 59.018 -0.288 0.000 1.564 74 C CB 1.287 28.936 27.740 -0.151 0.000 2.173 74 C HN 0.430 nan 8.230 nan 0.000 0.485 75 A N 3.823 126.639 122.820 -0.006 0.000 2.475 75 A HA 0.823 5.142 4.320 -0.002 0.000 0.301 75 A C -1.459 176.044 177.584 -0.137 0.000 1.059 75 A CA -0.360 51.668 52.037 -0.014 0.000 0.710 75 A CB 1.120 20.179 19.000 0.098 0.000 1.288 75 A HN 1.083 nan 8.150 nan 0.000 0.408 76 F N 1.339 121.056 119.950 -0.388 0.000 2.469 76 F HA 0.736 5.260 4.527 -0.005 0.000 0.332 76 F C -1.484 173.921 175.800 -0.658 0.000 1.103 76 F CA -0.867 56.923 58.000 -0.349 0.000 0.979 76 F CB 1.529 40.532 39.000 0.005 0.000 1.137 76 F HN 0.464 nan 8.300 nan 0.000 0.463 77 Y N 4.838 124.575 120.300 -0.939 0.000 2.748 77 Y HA 0.432 4.980 4.550 -0.004 0.000 0.359 77 Y C 0.620 175.975 175.900 -0.908 0.000 1.030 77 Y CA -0.963 56.697 58.100 -0.732 0.000 1.169 77 Y CB 0.946 39.051 38.460 -0.590 0.000 1.127 77 Y HN 0.779 nan 8.280 nan 0.000 0.644 78 G N 0.536 108.681 108.800 -1.090 0.000 2.651 78 G HA2 0.158 4.117 3.960 -0.002 0.000 0.260 78 G HA3 0.158 4.117 3.960 -0.002 0.000 0.260 78 G C 0.381 175.182 174.900 -0.165 0.000 1.216 78 G CA -0.263 44.507 45.100 -0.549 0.000 0.913 78 G HN 0.699 nan 8.290 nan 0.000 0.535 79 N N -2.350 116.308 118.700 -0.071 0.000 2.725 79 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 79 N C -0.571 174.951 175.510 0.019 0.000 1.103 79 N CA 0.975 54.011 53.050 -0.022 0.000 0.707 79 N CB -1.016 37.452 38.487 -0.032 0.000 1.043 79 N HN 0.419 nan 8.380 nan 0.000 0.553 80 V N 0.914 120.840 119.914 0.021 0.000 2.357 80 V HA 0.220 4.339 4.120 -0.002 0.000 0.281 80 V C 0.252 176.357 176.094 0.020 0.000 1.015 80 V CA -0.802 61.532 62.300 0.056 0.000 0.827 80 V CB 1.530 33.453 31.823 0.166 0.000 1.018 80 V HN 0.276 nan 8.190 nan 0.000 0.432 81 E N 4.348 124.540 120.200 -0.014 0.000 2.003 81 E HA 0.328 4.677 4.350 -0.002 0.000 0.279 81 E C -0.457 176.092 176.600 -0.084 0.000 1.132 81 E CA -0.395 55.977 56.400 -0.046 0.000 0.888 81 E CB 1.127 30.798 29.700 -0.049 0.000 1.056 81 E HN 0.520 nan 8.360 nan 0.000 0.399 82 V N 4.435 124.282 119.914 -0.112 0.000 2.599 82 V HA 0.216 4.335 4.120 -0.002 0.000 0.300 82 V C 1.472 177.461 176.094 -0.175 0.000 1.034 82 V CA 1.418 63.620 62.300 -0.163 0.000 1.115 82 V CB 0.835 32.546 31.823 -0.186 0.000 0.934 82 V HN 1.072 nan 8.190 nan 0.000 0.485 83 G N 4.032 112.742 108.800 -0.149 0.000 2.213 83 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.226 83 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.226 83 G C 0.968 175.807 174.900 -0.102 0.000 0.992 83 G CA 0.619 45.639 45.100 -0.133 0.000 0.632 83 G HN 0.678 nan 8.290 nan 0.000 0.511 84 R N -0.519 119.926 120.500 -0.092 0.000 2.789 84 R HA 0.164 4.503 4.340 -0.002 0.000 0.166 84 R C 1.351 177.616 176.300 -0.058 0.000 0.957 84 R CA 0.693 56.752 56.100 -0.068 0.000 1.084 84 R CB -0.015 30.249 30.300 -0.060 0.000 1.312 84 R HN 0.147 nan 8.270 nan 0.000 0.546 85 D N 0.288 120.654 120.400 -0.057 0.000 2.249 85 D HA 0.027 4.666 4.640 -0.002 0.000 0.205 85 D C 0.110 176.371 176.300 -0.066 0.000 0.962 85 D CA 0.697 54.670 54.000 -0.046 0.000 0.860 85 D CB 0.847 41.633 40.800 -0.024 0.000 0.955 85 D HN -0.004 nan 8.370 nan 0.000 0.505 86 V N 0.658 120.515 119.914 -0.094 0.000 2.851 86 V HA 0.361 4.480 4.120 -0.002 0.000 0.307 86 V C -0.690 175.335 176.094 -0.116 0.000 1.129 86 V CA -0.558 61.671 62.300 -0.119 0.000 0.932 86 V CB 2.086 33.801 31.823 -0.179 0.000 1.024 86 V HN 0.156 nan 8.190 nan 0.000 0.426 87 T N 2.822 117.326 114.554 -0.083 0.000 2.902 87 T HA 0.460 4.809 4.350 -0.002 0.000 0.280 87 T C 1.079 175.738 174.700 -0.068 0.000 0.992 87 T CA 0.057 62.115 62.100 -0.070 0.000 1.015 87 T CB 1.585 70.429 68.868 -0.040 0.000 1.044 87 T HN 0.533 nan 8.240 nan 0.000 0.520 88 V N 1.235 121.113 119.914 -0.060 0.000 2.407 88 V HA -0.128 3.991 4.120 -0.002 0.000 0.248 88 V C 2.968 179.058 176.094 -0.007 0.000 1.055 88 V CA 2.022 64.297 62.300 -0.041 0.000 1.049 88 V CB -1.030 30.777 31.823 -0.027 0.000 0.662 88 V HN 0.937 nan 8.190 nan 0.000 0.455 89 Q N 0.497 120.296 119.800 -0.002 0.000 2.119 89 Q HA -0.201 4.138 4.340 -0.002 0.000 0.201 89 Q C 2.078 178.098 176.000 0.035 0.000 0.972 89 Q CA 1.878 57.688 55.803 0.013 0.000 0.847 89 Q CB -0.272 28.470 28.738 0.007 0.000 0.903 89 Q HN 0.712 nan 8.270 nan 0.000 0.433 90 E N -0.409 119.822 120.200 0.051 0.000 2.077 90 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 90 E C 1.944 178.637 176.600 0.155 0.000 0.989 90 E CA 1.336 57.816 56.400 0.134 0.000 0.800 90 E CB -0.156 29.612 29.700 0.113 0.000 0.746 90 E HN 0.356 nan 8.360 nan 0.000 0.452 91 L N 0.689 121.965 121.223 0.089 0.000 2.056 91 L HA -0.214 4.125 4.340 -0.002 0.000 0.207 91 L C 2.501 179.501 176.870 0.217 0.000 1.078 91 L CA 1.167 56.111 54.840 0.173 0.000 0.749 91 L CB -0.376 41.678 42.059 -0.008 0.000 0.901 91 L HN 0.142 nan 8.230 nan 0.000 0.433 92 Q N -0.165 119.697 119.800 0.102 0.000 2.124 92 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 92 Q C 1.626 177.643 176.000 0.028 0.000 0.977 92 Q CA 1.425 57.275 55.803 0.078 0.000 0.850 92 Q CB -0.090 28.672 28.738 0.041 0.000 0.901 92 Q HN 0.476 nan 8.270 nan 0.000 0.429 93 D N 0.069 120.458 120.400 -0.018 0.000 2.224 93 D HA -0.054 4.585 4.640 -0.002 0.000 0.205 93 D C 1.490 177.633 176.300 -0.261 0.000 0.965 93 D CA 1.088 55.001 54.000 -0.144 0.000 0.852 93 D CB 0.038 40.720 40.800 -0.196 0.000 0.947 93 D HN 0.258 nan 8.370 nan 0.000 0.494 94 A N -0.809 121.903 122.820 -0.181 0.000 2.030 94 A HA 0.057 4.376 4.320 -0.002 0.000 0.215 94 A C 0.309 177.611 177.584 -0.470 0.000 1.164 94 A CA 0.499 52.337 52.037 -0.330 0.000 0.697 94 A CB -0.009 18.894 19.000 -0.161 0.000 0.827 94 A HN 0.119 nan 8.150 nan 0.000 0.457 95 Y N -2.271 117.974 120.300 -0.092 0.000 2.549 95 Y HA 0.471 5.022 4.550 0.002 0.000 0.339 95 Y C 1.166 177.001 175.900 -0.110 0.000 1.053 95 Y CA -0.649 57.403 58.100 -0.080 0.000 1.105 95 Y CB 1.119 39.607 38.460 0.047 0.000 1.258 95 Y HN 0.236 nan 8.280 nan 0.000 0.478 96 H N 0.629 119.819 119.070 0.200 0.000 2.428 96 H HA 0.314 4.868 4.556 -0.004 0.000 0.296 96 H C 0.040 175.469 175.328 0.167 0.000 1.062 96 H CA 1.057 57.184 56.048 0.133 0.000 1.350 96 H CB 0.315 30.135 29.762 0.097 0.000 1.403 96 H HN 0.547 nan 8.280 nan 0.000 0.533 97 A N 0.100 123.108 122.820 0.313 0.000 2.594 97 A HA 0.584 4.903 4.320 -0.002 0.000 0.295 97 A C -1.517 176.188 177.584 0.202 0.000 1.071 97 A CA -0.609 51.596 52.037 0.280 0.000 0.685 97 A CB 1.524 20.663 19.000 0.232 0.000 1.285 97 A HN -0.011 nan 8.150 nan 0.000 0.405 98 V N 1.339 121.383 119.914 0.217 0.000 2.588 98 V HA 0.564 4.683 4.120 -0.002 0.000 0.304 98 V C -0.692 175.513 176.094 0.185 0.000 1.042 98 V CA -0.561 61.806 62.300 0.112 0.000 0.877 98 V CB 1.738 33.607 31.823 0.076 0.000 0.996 98 V HN 0.744 nan 8.190 nan 0.000 0.425 99 V N 5.944 125.928 119.914 0.117 0.000 2.409 99 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 99 V C -0.165 176.012 176.094 0.138 0.000 1.020 99 V CA -0.569 61.824 62.300 0.154 0.000 0.848 99 V CB 1.691 33.572 31.823 0.096 0.000 0.990 99 V HN 0.654 nan 8.190 nan 0.000 0.430 100 L N 4.821 126.147 121.223 0.171 0.000 2.278 100 L HA 0.436 4.775 4.340 -0.002 0.000 0.287 100 L C 0.522 177.475 176.870 0.138 0.000 1.072 100 L CA 0.142 55.118 54.840 0.227 0.000 0.819 100 L CB 1.211 43.440 42.059 0.284 0.000 1.176 100 L HN 0.844 nan 8.230 nan 0.000 0.435 101 S N 0.624 116.419 115.700 0.159 0.000 2.694 101 S HA 0.108 4.577 4.470 -0.002 0.000 0.232 101 S C 0.047 174.703 174.600 0.093 0.000 1.017 101 S CA -0.662 57.578 58.200 0.066 0.000 1.139 101 S CB -0.254 62.978 63.200 0.053 0.000 1.247 101 S HN 0.620 nan 8.310 nan 0.000 0.452 102 Y N 0.284 120.632 120.300 0.080 0.000 2.532 102 Y HA 0.616 5.166 4.550 0.000 0.000 0.283 102 Y C 0.916 176.880 175.900 0.105 0.000 1.181 102 Y CA -0.512 57.633 58.100 0.075 0.000 1.256 102 Y CB -0.663 37.833 38.460 0.061 0.000 1.112 102 Y HN 0.603 nan 8.280 nan 0.000 0.521 103 G N 1.248 110.056 108.800 0.012 0.000 2.645 103 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.246 103 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.246 103 G C -0.298 174.724 174.900 0.202 0.000 1.322 103 G CA -0.221 44.961 45.100 0.136 0.000 0.898 103 G HN 1.274 nan 8.290 nan 0.000 0.573 104 A N -0.906 122.151 122.820 0.395 0.000 2.802 104 A HA 0.727 5.046 4.320 -0.002 0.000 0.344 104 A C 0.649 178.436 177.584 0.338 0.000 1.215 104 A CA 1.009 53.265 52.037 0.366 0.000 0.821 104 A CB 0.896 20.119 19.000 0.372 0.000 1.099 104 A HN 0.852 nan 8.150 nan 0.000 0.479 105 E N 1.170 121.537 120.200 0.279 0.000 2.285 105 E HA -0.067 4.282 4.350 -0.002 0.000 0.194 105 E C -0.382 176.355 176.600 0.228 0.000 0.997 105 E CA 0.553 57.090 56.400 0.229 0.000 0.845 105 E CB 0.219 30.021 29.700 0.170 0.000 0.782 105 E HN 0.672 nan 8.360 nan 0.000 0.491 106 D N 0.250 120.795 120.400 0.241 0.000 2.264 106 D HA 0.108 4.747 4.640 -0.002 0.000 0.250 106 D C -0.746 175.786 176.300 0.386 0.000 1.113 106 D CA 0.033 54.151 54.000 0.196 0.000 0.871 106 D CB 0.801 41.693 40.800 0.153 0.000 1.167 106 D HN 0.259 nan 8.370 nan 0.000 0.447 107 H N 1.065 120.268 119.070 0.222 0.000 2.580 107 H HA 0.193 4.747 4.556 -0.003 0.000 0.322 107 H C 0.278 175.701 175.328 0.157 0.000 1.082 107 H CA -0.751 55.468 56.048 0.284 0.000 1.383 107 H CB 1.169 31.095 29.762 0.273 0.000 1.450 107 H HN 0.121 nan 8.280 nan 0.000 0.505 108 Q N 1.840 121.769 119.800 0.214 0.000 2.297 108 Q HA 0.261 4.600 4.340 -0.002 0.000 0.267 108 Q C -0.116 175.939 176.000 0.092 0.000 1.006 108 Q CA -0.508 55.356 55.803 0.102 0.000 0.896 108 Q CB 1.195 29.946 28.738 0.021 0.000 1.186 108 Q HN 0.643 nan 8.270 nan 0.000 0.392 109 A N 2.560 125.424 122.820 0.074 0.000 2.351 109 A HA 0.106 4.425 4.320 -0.002 0.000 0.257 109 A C 0.774 178.378 177.584 0.033 0.000 1.087 109 A CA -0.491 51.581 52.037 0.058 0.000 0.798 109 A CB 0.390 19.416 19.000 0.044 0.000 1.033 109 A HN 0.732 nan 8.150 nan 0.000 0.488 110 L N 0.727 121.966 121.223 0.026 0.000 2.131 110 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 110 L C 0.373 177.247 176.870 0.006 0.000 1.092 110 L CA 1.772 56.619 54.840 0.012 0.000 0.759 110 L CB -1.272 40.792 42.059 0.009 0.000 0.903 110 L HN 0.842 nan 8.230 nan 0.000 0.435 111 D N 0.099 120.503 120.400 0.008 0.000 2.716 111 D HA -0.201 4.438 4.640 -0.002 0.000 0.239 111 D C 0.009 176.309 176.300 -0.000 0.000 1.125 111 D CA 1.084 55.087 54.000 0.004 0.000 0.681 111 D CB -1.394 39.409 40.800 0.006 0.000 1.070 111 D HN 0.505 nan 8.370 nan 0.000 0.432 112 I N -4.555 116.013 120.570 -0.003 0.000 2.828 112 I HA 0.685 4.854 4.170 -0.002 0.000 0.302 112 I C -2.686 173.425 176.117 -0.010 0.000 1.101 112 I CA -2.605 58.691 61.300 -0.006 0.000 1.031 112 I CB 2.580 40.575 38.000 -0.007 0.000 1.231 112 I HN -0.379 nan 8.210 nan 0.000 0.427 113 P HA 0.216 nan 4.420 nan 0.000 0.268 113 P C 0.737 178.026 177.300 -0.017 0.000 1.205 113 P CA 0.854 63.946 63.100 -0.013 0.000 0.771 113 P CB 0.866 32.559 31.700 -0.011 0.000 0.858 114 G N 2.412 111.199 108.800 -0.022 0.000 2.195 114 G HA2 -0.290 3.670 3.960 -0.002 0.000 0.246 114 G HA3 -0.290 3.670 3.960 -0.002 0.000 0.246 114 G C 0.945 175.821 174.900 -0.040 0.000 0.984 114 G CA 0.453 45.535 45.100 -0.029 0.000 0.633 114 G HN 0.634 nan 8.290 nan 0.000 0.525 115 E N 0.907 121.085 120.200 -0.036 0.000 2.265 115 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 115 E C 1.878 178.437 176.600 -0.069 0.000 0.996 115 E CA 1.385 57.758 56.400 -0.046 0.000 0.832 115 E CB -0.283 29.401 29.700 -0.027 0.000 0.756 115 E HN 0.621 nan 8.360 nan 0.000 0.491 116 E N 1.831 121.996 120.200 -0.059 0.000 2.427 116 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 116 E C 0.646 177.193 176.600 -0.089 0.000 1.028 116 E CA 0.043 56.403 56.400 -0.068 0.000 0.864 116 E CB -0.309 29.364 29.700 -0.044 0.000 0.813 116 E HN 0.350 nan 8.360 nan 0.000 0.514 117 L N 2.803 123.971 121.223 -0.091 0.000 2.455 117 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 117 L C -2.052 174.727 176.870 -0.151 0.000 1.174 117 L CA -1.764 53.020 54.840 -0.094 0.000 0.869 117 L CB 0.037 42.054 42.059 -0.071 0.000 1.130 117 L HN -0.171 nan 8.230 nan 0.000 0.474 118 P HA 0.003 nan 4.420 nan 0.000 0.262 118 P C 0.695 177.890 177.300 -0.176 0.000 1.182 118 P CA 0.895 63.899 63.100 -0.161 0.000 0.761 118 P CB 0.674 32.336 31.700 -0.064 0.000 0.795 119 G N 1.187 109.788 108.800 -0.331 0.000 2.284 119 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.201 119 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.201 119 G C -0.157 174.567 174.900 -0.294 0.000 0.998 119 G CA -0.320 44.691 45.100 -0.148 0.000 0.651 119 G HN 0.507 nan 8.290 nan 0.000 0.489 120 V N 1.667 121.256 119.914 -0.542 0.000 2.394 120 V HA 0.845 4.964 4.120 -0.002 0.000 0.282 120 V C -0.220 175.459 176.094 -0.691 0.000 1.031 120 V CA -0.214 61.848 62.300 -0.397 0.000 0.881 120 V CB 0.846 32.534 31.823 -0.225 0.000 0.982 120 V HN 0.266 nan 8.190 nan 0.000 0.451 121 F N 1.078 121.046 119.950 0.030 0.000 2.686 121 F HA 0.540 5.066 4.527 -0.002 0.000 0.311 121 F C 0.303 176.156 175.800 0.088 0.000 1.128 121 F CA -0.808 57.230 58.000 0.064 0.000 0.946 121 F CB 1.910 40.960 39.000 0.084 0.000 1.336 121 F HN 0.455 nan 8.300 nan 0.000 0.457 122 S N 0.600 116.515 115.700 0.359 0.000 2.584 122 S HA 0.592 5.061 4.470 -0.002 0.000 0.273 122 S C 0.792 175.550 174.600 0.264 0.000 1.311 122 S CA -0.143 58.228 58.200 0.286 0.000 1.034 122 S CB 1.529 64.950 63.200 0.368 0.000 0.939 122 S HN 0.935 nan 8.310 nan 0.000 0.513 123 A N 2.408 125.340 122.820 0.187 0.000 1.902 123 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 123 A C 2.251 179.941 177.584 0.178 0.000 1.181 123 A CA 1.542 53.684 52.037 0.174 0.000 0.623 123 A CB -0.808 18.276 19.000 0.141 0.000 0.818 123 A HN 0.972 nan 8.150 nan 0.000 0.443 124 R N -0.318 120.240 120.500 0.096 0.000 2.096 124 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 124 R C 2.188 178.524 176.300 0.060 0.000 1.127 124 R CA 1.433 57.513 56.100 -0.034 0.000 0.968 124 R CB -0.391 29.678 30.300 -0.386 0.000 0.861 124 R HN 0.427 nan 8.270 nan 0.000 0.440 125 A N 0.160 123.113 122.820 0.221 0.000 1.930 125 A HA -0.167 4.153 4.320 -0.002 0.000 0.217 125 A C 1.957 179.625 177.584 0.140 0.000 1.175 125 A CA 1.124 53.310 52.037 0.247 0.000 0.627 125 A CB -0.712 18.471 19.000 0.305 0.000 0.815 125 A HN 0.536 nan 8.150 nan 0.000 0.443 126 F N 0.462 120.403 119.950 -0.015 0.000 2.186 126 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 126 F C 2.170 177.893 175.800 -0.129 0.000 1.090 126 F CA 1.750 59.716 58.000 -0.057 0.000 1.307 126 F CB -0.071 38.898 39.000 -0.052 0.000 1.019 126 F HN 0.032 nan 8.300 nan 0.000 0.489 127 V N 0.246 120.058 119.914 -0.169 0.000 2.307 127 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 127 V C 2.768 178.508 176.094 -0.590 0.000 1.045 127 V CA 1.957 63.790 62.300 -0.778 0.000 1.024 127 V CB -1.613 30.028 31.823 -0.304 0.000 0.651 127 V HN 0.520 nan 8.190 nan 0.000 0.449 128 G N -1.242 107.447 108.800 -0.184 0.000 2.450 128 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.220 128 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.220 128 G C 1.317 176.188 174.900 -0.048 0.000 1.130 128 G CA 0.855 45.917 45.100 -0.065 0.000 0.760 128 G HN 0.670 nan 8.290 nan 0.000 0.557 129 W N 1.875 123.009 121.300 -0.276 0.000 2.353 129 W HA -0.149 4.509 4.660 -0.002 0.000 0.319 129 W C 2.402 178.813 176.519 -0.179 0.000 1.207 129 W CA 1.915 59.113 57.345 -0.246 0.000 1.291 129 W CB -0.721 28.531 29.460 -0.346 0.000 1.159 129 W HN 0.354 nan 8.180 nan 0.000 0.478 130 Y N -0.097 119.936 120.300 -0.445 0.000 2.509 130 Y HA 0.127 4.676 4.550 -0.002 0.000 0.293 130 Y C 1.371 177.085 175.900 -0.310 0.000 1.133 130 Y CA 1.229 58.942 58.100 -0.646 0.000 1.283 130 Y CB -1.661 36.471 38.460 -0.545 0.000 1.001 130 Y HN -0.051 nan 8.280 nan 0.000 0.555 131 N N 0.423 119.111 118.700 -0.021 0.000 2.270 131 N HA 0.167 4.906 4.740 -0.002 0.000 0.198 131 N C 1.324 176.921 175.510 0.145 0.000 1.117 131 N CA 0.745 53.851 53.050 0.094 0.000 0.845 131 N CB 0.426 38.988 38.487 0.124 0.000 0.980 131 N HN 0.599 nan 8.380 nan 0.000 0.486 132 G N 0.861 109.697 108.800 0.059 0.000 2.143 132 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.248 132 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.248 132 G C -0.095 174.932 174.900 0.212 0.000 0.991 132 G CA -0.009 45.160 45.100 0.114 0.000 0.689 132 G HN 0.333 nan 8.290 nan 0.000 0.522 133 L N 0.820 122.095 121.223 0.086 0.000 2.477 133 L HA 0.484 4.823 4.340 -0.002 0.000 0.272 133 L C -0.190 176.571 176.870 -0.182 0.000 1.157 133 L CA -1.375 53.251 54.840 -0.356 0.000 0.889 133 L CB 0.876 42.662 42.059 -0.454 0.000 1.158 133 L HN -0.078 nan 8.230 nan 0.000 0.473 134 P HA -0.256 nan 4.420 nan 0.000 0.216 134 P C 1.018 178.284 177.300 -0.057 0.000 1.154 134 P CA 1.892 64.948 63.100 -0.073 0.000 0.865 134 P CB 0.031 31.691 31.700 -0.067 0.000 0.789 135 E N -0.355 119.791 120.200 -0.089 0.000 2.265 135 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 135 E C 0.812 177.409 176.600 -0.005 0.000 0.996 135 E CA 1.284 57.655 56.400 -0.048 0.000 0.832 135 E CB -1.008 28.652 29.700 -0.065 0.000 0.756 135 E HN 0.383 nan 8.360 nan 0.000 0.491 136 N N 0.588 119.291 118.700 0.006 0.000 2.203 136 N HA 0.068 4.807 4.740 -0.002 0.000 0.207 136 N C 1.402 176.997 175.510 0.143 0.000 1.130 136 N CA -0.111 52.982 53.050 0.072 0.000 0.861 136 N CB 0.288 38.827 38.487 0.086 0.000 1.005 136 N HN 0.225 nan 8.380 nan 0.000 0.507 137 R N 0.997 121.557 120.500 0.099 0.000 2.105 137 R HA -0.046 4.294 4.340 -0.002 0.000 0.239 137 R C 0.387 176.806 176.300 0.197 0.000 1.135 137 R CA 1.192 57.373 56.100 0.134 0.000 0.967 137 R CB -0.140 30.199 30.300 0.064 0.000 0.861 137 R HN 0.126 nan 8.270 nan 0.000 0.442 138 E N 0.977 121.255 120.200 0.131 0.000 2.423 138 E HA 0.035 4.384 4.350 -0.002 0.000 0.198 138 E C 1.187 177.827 176.600 0.066 0.000 1.038 138 E CA -0.198 56.265 56.400 0.106 0.000 1.011 138 E CB 0.486 30.228 29.700 0.070 0.000 1.118 138 E HN 0.228 nan 8.360 nan 0.000 0.451 139 L N 1.350 122.598 121.223 0.041 0.000 2.079 139 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 139 L C 0.819 177.557 176.870 -0.219 0.000 1.081 139 L CA 1.606 56.375 54.840 -0.117 0.000 0.752 139 L CB -0.442 41.421 42.059 -0.327 0.000 0.896 139 L HN 0.246 nan 8.230 nan 0.000 0.433 140 A N -0.788 121.855 122.820 -0.295 0.000 2.312 140 A HA -0.158 4.161 4.320 -0.002 0.000 0.286 140 A C -1.780 175.645 177.584 -0.265 0.000 1.425 140 A CA 0.386 52.296 52.037 -0.211 0.000 0.748 140 A CB -2.407 16.581 19.000 -0.020 0.000 1.126 140 A HN 0.474 nan 8.150 nan 0.000 0.368 141 P HA 0.283 nan 4.420 nan 0.000 0.271 141 P C -0.440 176.788 177.300 -0.120 0.000 1.216 141 P CA 0.047 62.900 63.100 -0.411 0.000 0.771 141 P CB 0.698 31.961 31.700 -0.728 0.000 0.864 142 D N 3.090 123.527 120.400 0.062 0.000 2.393 142 D HA 0.100 4.739 4.640 -0.002 0.000 0.232 142 D C 0.535 176.875 176.300 0.068 0.000 1.192 142 D CA -0.155 53.882 54.000 0.062 0.000 0.882 142 D CB -0.088 40.761 40.800 0.081 0.000 1.038 142 D HN 0.255 nan 8.370 nan 0.000 0.499 143 L N 2.891 124.150 121.223 0.059 0.000 2.783 143 L HA 0.071 4.410 4.340 -0.002 0.000 0.236 143 L C 1.770 178.678 176.870 0.064 0.000 1.225 143 L CA -0.130 54.755 54.840 0.074 0.000 1.026 143 L CB -0.265 41.857 42.059 0.104 0.000 1.314 143 L HN 0.297 nan 8.230 nan 0.000 0.489 144 S N -1.448 114.286 115.700 0.056 0.000 2.562 144 S HA -0.025 4.444 4.470 -0.002 0.000 0.221 144 S C 1.009 175.635 174.600 0.044 0.000 0.975 144 S CA -0.535 57.693 58.200 0.047 0.000 0.918 144 S CB -0.785 62.441 63.200 0.042 0.000 0.772 144 S HN 0.545 nan 8.310 nan 0.000 0.531 145 C N 2.032 121.360 119.300 0.048 0.000 2.500 145 C HA 0.703 5.162 4.460 -0.002 0.000 0.367 145 C C 1.327 176.343 174.990 0.044 0.000 1.283 145 C CA -0.293 58.753 59.018 0.045 0.000 2.456 145 C CB 0.799 28.569 27.740 0.050 0.000 2.457 145 C HN 0.543 nan 8.230 nan 0.000 0.632 146 D N -0.575 119.852 120.400 0.044 0.000 2.354 146 D HA 0.133 4.772 4.640 -0.002 0.000 0.209 146 D C 0.299 176.625 176.300 0.043 0.000 1.015 146 D CA 0.276 54.300 54.000 0.040 0.000 0.867 146 D CB -0.121 40.702 40.800 0.038 0.000 0.933 146 D HN 0.633 nan 8.370 nan 0.000 0.520 147 T N 0.022 114.612 114.554 0.060 0.000 2.916 147 T HA 0.735 5.084 4.350 -0.002 0.000 0.298 147 T C -1.011 173.738 174.700 0.082 0.000 1.031 147 T CA -0.717 61.430 62.100 0.079 0.000 0.993 147 T CB 1.923 70.879 68.868 0.147 0.000 1.045 147 T HN 0.220 nan 8.240 nan 0.000 0.454 148 A N 2.305 125.167 122.820 0.069 0.000 2.350 148 A HA 0.871 5.190 4.320 -0.002 0.000 0.324 148 A C -0.835 176.817 177.584 0.114 0.000 1.118 148 A CA -0.658 51.414 52.037 0.058 0.000 0.783 148 A CB 1.223 20.219 19.000 -0.008 0.000 1.236 148 A HN 0.662 nan 8.150 nan 0.000 0.457 149 V N 3.246 123.226 119.914 0.110 0.000 2.487 149 V HA 0.413 4.532 4.120 -0.002 0.000 0.298 149 V C -0.561 175.583 176.094 0.084 0.000 1.028 149 V CA -0.161 62.223 62.300 0.140 0.000 0.860 149 V CB 1.369 33.267 31.823 0.125 0.000 0.991 149 V HN 0.736 nan 8.190 nan 0.000 0.427 150 I N 5.794 126.421 120.570 0.095 0.000 2.378 150 I HA 0.451 4.620 4.170 -0.002 0.000 0.291 150 I C -0.616 175.542 176.117 0.068 0.000 0.992 150 I CA -0.532 60.810 61.300 0.069 0.000 1.154 150 I CB 1.744 39.786 38.000 0.071 0.000 1.315 150 I HN 0.337 nan 8.210 nan 0.000 0.448 151 L N 6.216 127.466 121.223 0.046 0.000 2.257 151 L HA 0.768 5.107 4.340 -0.002 0.000 0.290 151 L C 0.365 177.245 176.870 0.016 0.000 1.044 151 L CA -0.366 54.489 54.840 0.025 0.000 0.810 151 L CB 1.054 43.122 42.059 0.015 0.000 1.193 151 L HN 0.897 nan 8.230 nan 0.000 0.425 152 G N 2.872 111.675 108.800 0.005 0.000 3.187 152 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.682 152 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.682 152 G C -0.887 174.017 174.900 0.007 0.000 1.266 152 G CA -0.882 44.208 45.100 -0.017 0.000 0.902 152 G HN 0.550 nan 8.290 nan 0.000 0.589 153 Q N 0.927 120.683 119.800 -0.073 0.000 2.916 153 Q HA 0.516 4.855 4.340 -0.002 0.000 0.314 153 Q C 0.867 176.634 176.000 -0.387 0.000 1.194 153 Q CA 0.143 55.847 55.803 -0.165 0.000 1.079 153 Q CB 1.221 29.759 28.738 -0.334 0.000 1.322 153 Q HN 0.928 nan 8.270 nan 0.000 0.500 154 G N 0.018 108.821 108.800 0.004 0.000 3.013 154 G HA2 0.148 4.107 3.960 -0.002 0.000 0.278 154 G HA3 0.148 4.107 3.960 -0.002 0.000 0.278 154 G C 0.344 175.455 174.900 0.352 0.000 1.353 154 G CA -0.534 44.622 45.100 0.093 0.000 1.043 154 G HN 0.203 nan 8.290 nan 0.000 0.523 155 N N -0.830 118.041 118.700 0.285 0.000 2.309 155 N HA -0.118 4.621 4.740 -0.002 0.000 0.182 155 N C 2.369 178.013 175.510 0.223 0.000 1.018 155 N CA 0.669 53.878 53.050 0.265 0.000 0.876 155 N CB -0.119 38.501 38.487 0.221 0.000 0.972 155 N HN 0.189 nan 8.380 nan 0.000 0.434 156 V N 1.444 121.489 119.914 0.219 0.000 2.343 156 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 156 V C 2.424 178.628 176.094 0.184 0.000 1.051 156 V CA 1.750 64.179 62.300 0.214 0.000 1.036 156 V CB -0.977 30.990 31.823 0.240 0.000 0.654 156 V HN 0.280 nan 8.190 nan 0.000 0.451 157 A N -0.116 122.810 122.820 0.178 0.000 1.908 157 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 157 A C 2.222 179.870 177.584 0.106 0.000 1.181 157 A CA 1.936 54.064 52.037 0.152 0.000 0.627 157 A CB -0.579 18.535 19.000 0.190 0.000 0.818 157 A HN 0.508 nan 8.150 nan 0.000 0.445 158 L N -0.678 120.604 121.223 0.099 0.000 2.083 158 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 158 L C 2.127 178.972 176.870 -0.042 0.000 1.083 158 L CA 1.423 56.225 54.840 -0.063 0.000 0.752 158 L CB -0.730 41.248 42.059 -0.136 0.000 0.899 158 L HN 0.308 nan 8.230 nan 0.000 0.433 159 D N -0.212 120.224 120.400 0.059 0.000 2.097 159 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 159 D C 2.320 178.693 176.300 0.122 0.000 0.989 159 D CA 1.125 55.168 54.000 0.072 0.000 0.827 159 D CB -0.213 40.690 40.800 0.172 0.000 0.966 159 D HN 0.066 nan 8.370 nan 0.000 0.456 160 V N 1.261 121.285 119.914 0.184 0.000 2.343 160 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 160 V C 2.498 178.636 176.094 0.073 0.000 1.051 160 V CA 1.734 64.167 62.300 0.223 0.000 1.036 160 V CB -0.828 31.081 31.823 0.143 0.000 0.654 160 V HN 0.183 nan 8.190 nan 0.000 0.451 161 A N 0.010 122.825 122.820 -0.008 0.000 1.908 161 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 161 A C 2.417 179.936 177.584 -0.109 0.000 1.181 161 A CA 2.223 54.218 52.037 -0.070 0.000 0.627 161 A CB -0.590 18.342 19.000 -0.113 0.000 0.818 161 A HN 0.483 nan 8.150 nan 0.000 0.445 162 R N -0.574 119.839 120.500 -0.146 0.000 2.073 162 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 162 R C 1.900 178.128 176.300 -0.121 0.000 1.134 162 R CA 1.679 57.677 56.100 -0.171 0.000 0.952 162 R CB -0.283 29.901 30.300 -0.194 0.000 0.850 162 R HN 0.451 nan 8.270 nan 0.000 0.433 163 I N 1.158 121.674 120.570 -0.090 0.000 2.226 163 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 163 I C 2.258 178.376 176.117 0.001 0.000 1.100 163 I CA 1.271 62.506 61.300 -0.109 0.000 1.374 163 I CB -0.907 36.947 38.000 -0.243 0.000 1.057 163 I HN 0.299 nan 8.210 nan 0.000 0.413 164 L N -0.283 120.982 121.223 0.070 0.000 2.201 164 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 164 L C 2.137 179.016 176.870 0.015 0.000 1.105 164 L CA 0.972 55.861 54.840 0.082 0.000 0.775 164 L CB -0.189 41.896 42.059 0.044 0.000 0.913 164 L HN 0.207 nan 8.230 nan 0.000 0.440 165 L N -1.998 119.208 121.223 -0.030 0.000 2.664 165 L HA 0.141 4.480 4.340 -0.002 0.000 0.233 165 L C 0.668 177.495 176.870 -0.071 0.000 1.113 165 L CA -0.220 54.594 54.840 -0.043 0.000 0.896 165 L CB 0.146 42.181 42.059 -0.039 0.000 1.163 165 L HN -0.017 nan 8.230 nan 0.000 0.497 166 T N 2.545 117.047 114.554 -0.087 0.000 2.916 166 T HA 0.133 4.483 4.350 -0.002 0.000 0.303 166 T C -2.299 172.308 174.700 -0.154 0.000 1.025 166 T CA -0.756 61.273 62.100 -0.119 0.000 1.142 166 T CB 0.711 69.518 68.868 -0.100 0.000 0.947 166 T HN -0.104 nan 8.240 nan 0.000 0.544 167 P HA 0.127 nan 4.420 nan 0.000 0.263 167 P C -1.969 175.212 177.300 -0.198 0.000 1.195 167 P CA -1.279 61.633 63.100 -0.314 0.000 0.762 167 P CB 0.193 31.498 31.700 -0.659 0.000 0.799 168 P HA -0.208 nan 4.420 nan 0.000 0.216 168 P C 0.829 178.125 177.300 -0.007 0.000 1.150 168 P CA 1.476 64.549 63.100 -0.045 0.000 0.843 168 P CB 0.002 31.686 31.700 -0.027 0.000 0.787 169 D N -1.976 118.436 120.400 0.021 0.000 2.218 169 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 169 D C 1.599 177.998 176.300 0.166 0.000 0.976 169 D CA 1.043 55.096 54.000 0.088 0.000 0.853 169 D CB -0.810 40.065 40.800 0.125 0.000 0.939 169 D HN 0.450 nan 8.370 nan 0.000 0.481 170 H N -0.907 118.138 119.070 -0.041 0.000 2.559 170 H HA 0.008 4.563 4.556 -0.002 0.000 0.273 170 H C 0.898 176.189 175.328 -0.062 0.000 1.000 170 H CA -0.066 55.954 56.048 -0.047 0.000 1.195 170 H CB 0.578 30.312 29.762 -0.047 0.000 1.368 170 H HN 0.030 nan 8.280 nan 0.000 0.592 171 L N 0.069 121.320 121.223 0.046 0.000 2.693 171 L HA 0.065 4.404 4.340 -0.002 0.000 0.235 171 L C 1.770 178.615 176.870 -0.040 0.000 1.127 171 L CA 0.581 55.403 54.840 -0.030 0.000 0.914 171 L CB 0.106 42.120 42.059 -0.075 0.000 1.193 171 L HN 0.147 nan 8.230 nan 0.000 0.502 172 E N 0.172 120.361 120.200 -0.019 0.000 2.160 172 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 172 E C 1.089 177.667 176.600 -0.037 0.000 0.991 172 E CA 1.100 57.484 56.400 -0.028 0.000 0.810 172 E CB 0.109 29.801 29.700 -0.014 0.000 0.742 172 E HN 0.366 nan 8.360 nan 0.000 0.466 173 K N 0.794 121.172 120.400 -0.038 0.000 2.410 173 K HA 0.048 4.367 4.320 -0.002 0.000 0.200 173 K C 0.409 176.981 176.600 -0.046 0.000 1.023 173 K CA 0.077 56.339 56.287 -0.042 0.000 1.149 173 K CB 0.723 33.198 32.500 -0.042 0.000 0.859 173 K HN 0.128 nan 8.250 nan 0.000 0.514 174 T N -1.289 113.233 114.554 -0.053 0.000 2.884 174 T HA 0.080 4.429 4.350 -0.002 0.000 0.277 174 T C 0.696 175.361 174.700 -0.060 0.000 0.976 174 T CA -0.732 61.333 62.100 -0.059 0.000 0.956 174 T CB 1.235 70.057 68.868 -0.077 0.000 1.113 174 T HN 0.066 nan 8.240 nan 0.000 0.554 175 D N -0.423 119.943 120.400 -0.056 0.000 2.336 175 D HA 0.102 4.741 4.640 -0.002 0.000 0.228 175 D C 0.698 176.962 176.300 -0.060 0.000 1.120 175 D CA -0.630 53.340 54.000 -0.050 0.000 0.839 175 D CB -0.866 39.912 40.800 -0.037 0.000 0.932 175 D HN 0.653 nan 8.370 nan 0.000 0.509 176 I N 1.918 122.437 120.570 -0.085 0.000 2.932 176 I HA -0.072 4.097 4.170 -0.002 0.000 0.295 176 I C 0.648 176.690 176.117 -0.125 0.000 1.227 176 I CA 0.132 61.362 61.300 -0.118 0.000 1.429 176 I CB 0.655 38.547 38.000 -0.181 0.000 1.339 176 I HN 0.112 nan 8.210 nan 0.000 0.589 177 T N 2.811 117.266 114.554 -0.165 0.000 2.926 177 T HA 0.091 4.440 4.350 -0.002 0.000 0.307 177 T C 1.069 175.669 174.700 -0.168 0.000 1.059 177 T CA 0.004 62.004 62.100 -0.166 0.000 1.122 177 T CB 1.027 69.764 68.868 -0.219 0.000 0.972 177 T HN 0.773 nan 8.240 nan 0.000 0.545 178 E N 2.286 122.418 120.200 -0.114 0.000 2.110 178 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 178 E C 2.256 178.799 176.600 -0.095 0.000 0.988 178 E CA 1.023 57.371 56.400 -0.088 0.000 0.804 178 E CB -0.595 29.071 29.700 -0.056 0.000 0.745 178 E HN 0.767 nan 8.360 nan 0.000 0.458 179 A N 1.814 124.566 122.820 -0.114 0.000 1.902 179 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 179 A C 2.514 180.011 177.584 -0.145 0.000 1.181 179 A CA 1.823 53.807 52.037 -0.089 0.000 0.623 179 A CB -0.755 18.206 19.000 -0.066 0.000 0.818 179 A HN 0.403 nan 8.150 nan 0.000 0.443 180 A N -0.751 121.825 122.820 -0.407 0.000 1.897 180 A HA 0.059 4.378 4.320 -0.002 0.000 0.215 180 A C 2.091 179.525 177.584 -0.250 0.000 1.181 180 A CA 1.570 53.208 52.037 -0.666 0.000 0.620 180 A CB -0.576 17.634 19.000 -1.316 0.000 0.821 180 A HN 0.589 nan 8.150 nan 0.000 0.443 181 L N 0.389 121.494 121.223 -0.196 0.000 2.042 181 L HA -0.059 4.280 4.340 -0.002 0.000 0.210 181 L C 2.400 179.252 176.870 -0.031 0.000 1.076 181 L CA 2.285 57.064 54.840 -0.101 0.000 0.749 181 L CB -1.217 40.783 42.059 -0.097 0.000 0.893 181 L HN 0.320 nan 8.230 nan 0.000 0.432 182 G N -1.018 107.769 108.800 -0.021 0.000 2.476 182 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.218 182 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.218 182 G C 1.613 176.551 174.900 0.063 0.000 1.164 182 G CA 1.063 46.174 45.100 0.019 0.000 0.768 182 G HN 0.653 nan 8.290 nan 0.000 0.560 183 A N 0.374 123.265 122.820 0.119 0.000 1.933 183 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 183 A C 2.460 180.150 177.584 0.178 0.000 1.175 183 A CA 1.350 53.505 52.037 0.197 0.000 0.628 183 A CB -0.380 18.867 19.000 0.411 0.000 0.814 183 A HN 0.370 nan 8.150 nan 0.000 0.444 184 L N -1.094 120.223 121.223 0.156 0.000 2.093 184 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 184 L C 2.776 179.687 176.870 0.069 0.000 1.085 184 L CA 1.136 56.051 54.840 0.124 0.000 0.755 184 L CB -0.431 41.675 42.059 0.078 0.000 0.904 184 L HN 0.346 nan 8.230 nan 0.000 0.435 185 R N -0.294 120.233 120.500 0.046 0.000 2.152 185 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 185 R C 1.775 178.097 176.300 0.035 0.000 1.117 185 R CA 0.852 56.969 56.100 0.028 0.000 0.981 185 R CB -0.100 30.211 30.300 0.019 0.000 0.870 185 R HN 0.423 nan 8.270 nan 0.000 0.451 186 Q N 0.014 119.845 119.800 0.052 0.000 2.319 186 Q HA 0.113 4.452 4.340 -0.002 0.000 0.202 186 Q C 0.481 176.514 176.000 0.056 0.000 0.896 186 Q CA 0.043 55.876 55.803 0.050 0.000 0.942 186 Q CB 0.778 29.549 28.738 0.054 0.000 1.083 186 Q HN 0.026 nan 8.270 nan 0.000 0.510 187 S N 0.745 116.486 115.700 0.068 0.000 2.560 187 S HA 0.094 4.563 4.470 -0.002 0.000 0.284 187 S C 0.906 175.535 174.600 0.049 0.000 1.327 187 S CA -0.064 58.179 58.200 0.071 0.000 1.055 187 S CB 0.612 63.867 63.200 0.091 0.000 0.868 187 S HN 0.225 nan 8.310 nan 0.000 0.506 188 R N 2.347 122.875 120.500 0.046 0.000 2.397 188 R HA 0.193 4.532 4.340 -0.002 0.000 0.241 188 R C -0.398 175.921 176.300 0.031 0.000 0.914 188 R CA -0.143 55.978 56.100 0.034 0.000 1.071 188 R CB 0.361 30.682 30.300 0.034 0.000 1.116 188 R HN 0.432 nan 8.270 nan 0.000 0.524 189 V N 2.202 122.138 119.914 0.037 0.000 2.485 189 V HA -0.014 4.105 4.120 -0.002 0.000 0.287 189 V C 0.970 177.071 176.094 0.011 0.000 1.022 189 V CA 0.920 63.236 62.300 0.028 0.000 1.067 189 V CB 1.028 32.870 31.823 0.033 0.000 0.967 189 V HN 0.259 nan 8.190 nan 0.000 0.479 190 K N 1.961 122.362 120.400 0.000 0.000 2.450 190 K HA 0.222 4.541 4.320 -0.002 0.000 0.206 190 K C 0.115 176.687 176.600 -0.046 0.000 1.148 190 K CA 0.086 56.364 56.287 -0.016 0.000 1.014 190 K CB 1.108 33.604 32.500 -0.008 0.000 0.966 190 K HN 0.678 nan 8.250 nan 0.000 0.566 191 T N 1.116 115.634 114.554 -0.060 0.000 2.881 191 T HA 0.407 4.756 4.350 -0.002 0.000 0.290 191 T C -1.119 173.475 174.700 -0.177 0.000 1.000 191 T CA -0.546 61.458 62.100 -0.160 0.000 0.978 191 T CB 2.526 71.296 68.868 -0.163 0.000 0.997 191 T HN -0.276 nan 8.240 nan 0.000 0.443 192 V N 3.045 122.803 119.914 -0.260 0.000 2.483 192 V HA 0.480 4.599 4.120 -0.002 0.000 0.297 192 V C -1.266 174.688 176.094 -0.232 0.000 1.027 192 V CA -1.066 61.146 62.300 -0.147 0.000 0.855 192 V CB 1.573 33.380 31.823 -0.026 0.000 0.995 192 V HN 0.892 nan 8.190 nan 0.000 0.424 193 W N 5.064 126.408 121.300 0.074 0.000 2.391 193 W HA 0.721 5.380 4.660 -0.002 0.000 0.311 193 W C -0.210 176.345 176.519 0.059 0.000 1.087 193 W CA -0.512 56.869 57.345 0.060 0.000 1.209 193 W CB 1.425 30.895 29.460 0.017 0.000 1.273 193 W HN 0.382 nan 8.180 nan 0.000 0.482 194 I N 4.779 125.540 120.570 0.319 0.000 2.359 194 I HA 0.259 4.428 4.170 -0.002 0.000 0.284 194 I C -0.498 175.683 176.117 0.107 0.000 1.018 194 I CA -0.958 60.469 61.300 0.212 0.000 1.173 194 I CB 0.528 38.685 38.000 0.262 0.000 1.326 194 I HN -0.024 nan 8.210 nan 0.000 0.462 195 V N 5.189 125.134 119.914 0.052 0.000 2.394 195 V HA 0.701 4.820 4.120 -0.002 0.000 0.282 195 V C 0.636 176.685 176.094 -0.075 0.000 1.031 195 V CA -0.426 61.845 62.300 -0.049 0.000 0.881 195 V CB 1.428 33.241 31.823 -0.016 0.000 0.982 195 V HN 0.861 nan 8.190 nan 0.000 0.451 196 G N 3.315 112.027 108.800 -0.146 0.000 2.481 196 G HA2 0.542 4.501 3.960 -0.002 0.000 0.315 196 G HA3 0.542 4.501 3.960 -0.002 0.000 0.315 196 G C 0.460 175.316 174.900 -0.074 0.000 1.231 196 G CA -0.815 44.226 45.100 -0.098 0.000 0.968 196 G HN 0.816 nan 8.290 nan 0.000 0.482 197 R N 0.042 120.514 120.500 -0.046 0.000 2.236 197 R HA 0.210 4.549 4.340 -0.002 0.000 0.208 197 R C 1.090 177.380 176.300 -0.016 0.000 1.036 197 R CA 0.260 56.353 56.100 -0.012 0.000 1.001 197 R CB 0.206 30.507 30.300 0.001 0.000 0.896 197 R HN 0.384 nan 8.270 nan 0.000 0.464 198 R N 0.170 120.622 120.500 -0.081 0.000 2.936 198 R HA 0.465 4.804 4.340 -0.002 0.000 0.218 198 R C 0.276 176.286 176.300 -0.485 0.000 1.528 198 R CA -0.407 55.613 56.100 -0.135 0.000 1.005 198 R CB 0.379 30.645 30.300 -0.056 0.000 2.099 198 R HN 0.172 nan 8.270 nan 0.000 0.527 199 G N -0.258 108.238 108.800 -0.506 0.000 2.887 199 G HA2 0.298 4.257 3.960 -0.002 0.000 0.277 199 G HA3 0.298 4.257 3.960 -0.002 0.000 0.277 199 G C -2.150 172.313 174.900 -0.727 0.000 1.346 199 G CA -1.167 43.393 45.100 -0.900 0.000 1.058 199 G HN 0.190 nan 8.290 nan 0.000 0.535 200 P HA -0.077 nan 4.420 nan 0.000 0.216 200 P C 1.930 179.087 177.300 -0.239 0.000 1.153 200 P CA 0.875 63.497 63.100 -0.796 0.000 0.858 200 P CB 0.132 31.276 31.700 -0.927 0.000 0.789 201 L N -1.664 119.437 121.223 -0.203 0.000 2.456 201 L HA -0.125 4.214 4.340 -0.002 0.000 0.224 201 L C 1.655 178.487 176.870 -0.065 0.000 1.148 201 L CA 1.165 55.957 54.840 -0.080 0.000 0.825 201 L CB -0.557 41.467 42.059 -0.057 0.000 0.937 201 L HN -0.034 nan 8.230 nan 0.000 0.450 202 Q N -0.977 118.767 119.800 -0.093 0.000 2.282 202 Q HA 0.078 4.417 4.340 -0.002 0.000 0.206 202 Q C 0.312 176.251 176.000 -0.102 0.000 0.878 202 Q CA -0.089 55.666 55.803 -0.079 0.000 0.944 202 Q CB 0.404 29.095 28.738 -0.078 0.000 1.100 202 Q HN 0.348 nan 8.270 nan 0.000 0.509 203 V N -1.971 117.877 119.914 -0.109 0.000 2.999 203 V HA 0.352 4.472 4.120 -0.002 0.000 0.307 203 V C 0.817 176.749 176.094 -0.269 0.000 1.084 203 V CA 0.443 62.571 62.300 -0.288 0.000 1.155 203 V CB 1.058 32.641 31.823 -0.400 0.000 0.975 203 V HN 0.121 nan 8.190 nan 0.000 0.490 204 A N 2.869 125.452 122.820 -0.396 0.000 2.390 204 A HA 0.517 4.836 4.320 -0.002 0.000 0.232 204 A C 0.563 178.108 177.584 -0.065 0.000 1.233 204 A CA -0.385 51.547 52.037 -0.175 0.000 0.907 204 A CB -0.450 18.475 19.000 -0.124 0.000 0.967 204 A HN 0.906 nan 8.150 nan 0.000 0.512 205 F N 1.049 121.045 119.950 0.077 0.000 2.485 205 F HA 0.497 5.023 4.527 -0.002 0.000 0.327 205 F C 0.970 176.810 175.800 0.067 0.000 1.203 205 F CA -0.265 57.779 58.000 0.074 0.000 1.295 205 F CB -0.256 38.790 39.000 0.076 0.000 1.191 205 F HN 0.036 nan 8.300 nan 0.000 0.588 206 T N -1.439 113.285 114.554 0.284 0.000 2.950 206 T HA 0.438 4.787 4.350 -0.002 0.000 0.288 206 T C 0.755 175.534 174.700 0.133 0.000 1.035 206 T CA -0.754 61.446 62.100 0.166 0.000 1.028 206 T CB 1.775 70.708 68.868 0.108 0.000 1.109 206 T HN 0.775 nan 8.240 nan 0.000 0.514 207 I N 0.587 121.213 120.570 0.093 0.000 2.315 207 I HA -0.074 4.095 4.170 -0.002 0.000 0.248 207 I C 2.661 178.795 176.117 0.030 0.000 1.117 207 I CA 1.340 62.680 61.300 0.066 0.000 1.404 207 I CB -0.177 37.858 38.000 0.059 0.000 1.071 207 I HN 0.848 nan 8.210 nan 0.000 0.419 208 K N 0.812 121.221 120.400 0.015 0.000 2.032 208 K HA -0.268 4.051 4.320 -0.002 0.000 0.209 208 K C 1.826 178.417 176.600 -0.015 0.000 1.048 208 K CA 2.144 58.424 56.287 -0.012 0.000 0.927 208 K CB -0.041 32.432 32.500 -0.044 0.000 0.712 208 K HN 0.276 nan 8.250 nan 0.000 0.441 209 E N 0.889 121.085 120.200 -0.006 0.000 2.106 209 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 209 E C 1.819 178.355 176.600 -0.106 0.000 0.984 209 E CA 0.940 57.335 56.400 -0.008 0.000 0.806 209 E CB -0.212 29.517 29.700 0.047 0.000 0.750 209 E HN 0.237 nan 8.360 nan 0.000 0.458 210 L N 0.874 122.034 121.223 -0.105 0.000 2.017 210 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 210 L C 2.285 179.088 176.870 -0.111 0.000 1.073 210 L CA 1.794 56.520 54.840 -0.188 0.000 0.745 210 L CB -0.229 41.782 42.059 -0.080 0.000 0.894 210 L HN -0.039 nan 8.230 nan 0.000 0.432 211 R N -0.486 119.991 120.500 -0.038 0.000 2.096 211 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 211 R C 2.184 178.464 176.300 -0.032 0.000 1.127 211 R CA 1.710 57.803 56.100 -0.011 0.000 0.968 211 R CB -0.198 30.105 30.300 0.005 0.000 0.861 211 R HN 0.516 nan 8.270 nan 0.000 0.440 212 E N -0.082 120.087 120.200 -0.052 0.000 2.118 212 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 212 E C 1.861 178.385 176.600 -0.127 0.000 0.992 212 E CA 1.766 58.133 56.400 -0.055 0.000 0.804 212 E CB -0.064 29.626 29.700 -0.016 0.000 0.741 212 E HN 0.215 nan 8.360 nan 0.000 0.458 213 M N 0.285 119.732 119.600 -0.255 0.000 2.099 213 M HA -0.097 4.382 4.480 -0.002 0.000 0.262 213 M C 1.899 178.060 176.300 -0.231 0.000 1.067 213 M CA 1.406 56.398 55.300 -0.514 0.000 1.124 213 M CB -0.041 31.932 32.600 -1.044 0.000 1.353 213 M HN 0.053 nan 8.290 nan 0.000 0.410 214 I N -0.429 120.156 120.570 0.026 0.000 2.208 214 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 214 I C 1.734 177.953 176.117 0.170 0.000 1.097 214 I CA 1.391 62.864 61.300 0.287 0.000 1.363 214 I CB -0.522 37.603 38.000 0.207 0.000 1.051 214 I HN 0.397 nan 8.210 nan 0.000 0.413 215 Q N 0.509 120.350 119.800 0.068 0.000 2.322 215 Q HA 0.087 4.426 4.340 -0.002 0.000 0.203 215 Q C 0.154 176.179 176.000 0.041 0.000 0.923 215 Q CA -0.260 55.574 55.803 0.052 0.000 0.949 215 Q CB 0.297 29.052 28.738 0.028 0.000 1.039 215 Q HN 0.297 nan 8.270 nan 0.000 0.496 216 L N 2.913 124.152 121.223 0.028 0.000 2.562 216 L HA 0.123 4.462 4.340 -0.002 0.000 0.271 216 L C -2.352 174.538 176.870 0.034 0.000 1.167 216 L CA -1.534 53.311 54.840 0.008 0.000 0.917 216 L CB 0.274 42.297 42.059 -0.060 0.000 1.187 216 L HN -0.124 nan 8.230 nan 0.000 0.482 217 P HA 0.181 nan 4.420 nan 0.000 0.262 217 P C 0.628 177.923 177.300 -0.008 0.000 1.182 217 P CA 0.901 64.031 63.100 0.050 0.000 0.761 217 P CB 0.589 32.375 31.700 0.144 0.000 0.795 218 G N 1.357 110.156 108.800 -0.002 0.000 2.176 218 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.253 218 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.253 218 G C 0.270 175.168 174.900 -0.003 0.000 0.979 218 G CA 0.374 45.460 45.100 -0.023 0.000 0.641 218 G HN 0.868 nan 8.290 nan 0.000 0.530 219 T N -2.202 112.370 114.554 0.030 0.000 2.926 219 T HA 0.805 5.154 4.350 -0.002 0.000 0.289 219 T C -0.287 174.456 174.700 0.072 0.000 1.054 219 T CA -0.115 62.028 62.100 0.071 0.000 1.015 219 T CB 2.252 71.219 68.868 0.164 0.000 1.167 219 T HN 1.126 nan 8.240 nan 0.000 0.526 220 R N 0.201 120.720 120.500 0.032 0.000 2.686 220 R HA 0.715 5.054 4.340 -0.002 0.000 0.283 220 R C -3.171 172.979 176.300 -0.251 0.000 0.978 220 R CA -2.172 53.897 56.100 -0.053 0.000 0.897 220 R CB 1.881 32.134 30.300 -0.078 0.000 1.192 220 R HN 0.426 nan 8.270 nan 0.000 0.457 221 P HA 0.279 nan 4.420 nan 0.000 0.288 221 P C -0.928 176.007 177.300 -0.609 0.000 1.267 221 P CA -0.628 61.953 63.100 -0.866 0.000 0.815 221 P CB 1.363 32.749 31.700 -0.522 0.000 0.989 222 M N 3.770 122.947 119.600 -0.705 0.000 2.006 222 M HA 0.396 4.875 4.480 -0.002 0.000 0.314 222 M C -0.660 175.555 176.300 -0.142 0.000 0.926 222 M CA -0.231 54.886 55.300 -0.306 0.000 0.906 222 M CB 1.096 33.554 32.600 -0.236 0.000 1.422 222 M HN 0.144 nan 8.290 nan 0.000 0.397 223 L N 1.749 122.941 121.223 -0.053 0.000 2.362 223 L HA 0.524 4.863 4.340 -0.002 0.000 0.275 223 L C -0.434 176.559 176.870 0.205 0.000 0.998 223 L CA -0.843 54.078 54.840 0.134 0.000 0.820 223 L CB 2.017 44.104 42.059 0.046 0.000 1.270 223 L HN 0.463 nan 8.230 nan 0.000 0.415 224 D N 5.065 125.671 120.400 0.343 0.000 2.313 224 D HA 0.193 4.832 4.640 -0.002 0.000 0.239 224 D C -1.518 175.009 176.300 0.379 0.000 1.142 224 D CA -2.075 52.093 54.000 0.281 0.000 0.847 224 D CB 1.778 42.722 40.800 0.240 0.000 1.082 224 D HN 0.200 nan 8.370 nan 0.000 0.480 225 P HA -0.205 nan 4.420 nan 0.000 0.217 225 P C 1.036 178.505 177.300 0.281 0.000 1.148 225 P CA 1.073 64.331 63.100 0.263 0.000 0.828 225 P CB 0.158 31.933 31.700 0.125 0.000 0.783 226 A N 0.402 123.339 122.820 0.195 0.000 2.024 226 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 226 A C 1.867 179.517 177.584 0.110 0.000 1.164 226 A CA 1.858 53.973 52.037 0.129 0.000 0.643 226 A CB -1.137 17.917 19.000 0.089 0.000 0.806 226 A HN 0.104 nan 8.150 nan 0.000 0.451 227 D N -1.330 119.146 120.400 0.126 0.000 2.348 227 D HA -0.003 4.636 4.640 -0.002 0.000 0.216 227 D C 0.498 176.537 176.300 -0.435 0.000 0.970 227 D CA 0.761 54.694 54.000 -0.112 0.000 0.889 227 D CB -0.176 40.521 40.800 -0.172 0.000 0.912 227 D HN 0.573 nan 8.370 nan 0.000 0.524 228 F N 0.262 120.228 119.950 0.027 0.000 2.653 228 F HA 0.212 4.738 4.527 -0.002 0.000 0.304 228 F C 0.870 176.675 175.800 0.007 0.000 1.092 228 F CA -0.421 57.578 58.000 -0.000 0.000 1.279 228 F CB 0.224 39.235 39.000 0.017 0.000 1.044 228 F HN -0.266 nan 8.300 nan 0.000 0.564 229 L N 1.115 122.408 121.223 0.116 0.000 2.559 229 L HA 0.108 4.447 4.340 -0.002 0.000 0.274 229 L C 1.450 178.349 176.870 0.047 0.000 1.205 229 L CA 0.917 55.802 54.840 0.075 0.000 0.907 229 L CB -0.415 41.668 42.059 0.040 0.000 1.153 229 L HN 0.579 nan 8.230 nan 0.000 0.490 230 G N 2.776 111.606 108.800 0.050 0.000 2.155 230 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 230 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 230 G C 0.940 175.864 174.900 0.039 0.000 0.983 230 G CA 0.291 45.411 45.100 0.034 0.000 0.676 230 G HN 0.579 nan 8.290 nan 0.000 0.528 231 L N -0.005 121.258 121.223 0.067 0.000 2.027 231 L HA -0.020 4.319 4.340 -0.002 0.000 0.206 231 L C 2.757 179.664 176.870 0.062 0.000 1.074 231 L CA 3.194 58.078 54.840 0.073 0.000 0.745 231 L CB -0.897 41.249 42.059 0.145 0.000 0.898 231 L HN 0.478 nan 8.230 nan 0.000 0.433 232 Q N 0.351 120.189 119.800 0.063 0.000 2.173 232 Q HA -0.280 4.059 4.340 -0.002 0.000 0.208 232 Q C 1.673 177.693 176.000 0.034 0.000 0.989 232 Q CA 2.513 58.344 55.803 0.046 0.000 0.872 232 Q CB -0.207 28.554 28.738 0.039 0.000 0.909 232 Q HN 0.519 nan 8.270 nan 0.000 0.420 233 D N -1.182 119.236 120.400 0.030 0.000 2.117 233 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 233 D C 1.515 177.826 176.300 0.019 0.000 0.982 233 D CA 1.051 55.064 54.000 0.021 0.000 0.828 233 D CB -0.013 40.797 40.800 0.017 0.000 0.967 233 D HN 0.124 nan 8.370 nan 0.000 0.464 234 R N 0.187 120.700 120.500 0.020 0.000 2.313 234 R HA 0.138 4.477 4.340 -0.002 0.000 0.199 234 R C 1.320 177.631 176.300 0.019 0.000 0.958 234 R CA 0.327 56.437 56.100 0.015 0.000 1.047 234 R CB 0.062 30.368 30.300 0.010 0.000 0.955 234 R HN 0.361 nan 8.270 nan 0.000 0.481 235 I N -2.452 118.133 120.570 0.026 0.000 4.025 235 I HA 0.127 4.296 4.170 -0.002 0.000 0.336 235 I C 1.142 177.274 176.117 0.025 0.000 1.390 235 I CA -0.268 61.048 61.300 0.028 0.000 1.099 235 I CB 0.372 38.396 38.000 0.040 0.000 1.049 235 I HN -0.062 nan 8.210 nan 0.000 0.394 236 K N 1.374 121.787 120.400 0.021 0.000 2.365 236 K HA -0.008 4.311 4.320 -0.002 0.000 0.199 236 K C 0.499 177.108 176.600 0.015 0.000 1.045 236 K CA 1.190 57.488 56.287 0.018 0.000 0.962 236 K CB -0.080 32.429 32.500 0.016 0.000 0.759 236 K HN 0.377 nan 8.250 nan 0.000 0.469 237 E N 0.771 120.980 120.200 0.014 0.000 2.558 237 E HA 0.255 4.604 4.350 -0.002 0.000 0.205 237 E C -0.533 176.075 176.600 0.013 0.000 1.006 237 E CA -0.231 56.176 56.400 0.012 0.000 0.961 237 E CB 1.279 30.985 29.700 0.009 0.000 1.044 237 E HN 0.411 nan 8.360 nan 0.000 0.465 238 A N 1.058 123.888 122.820 0.017 0.000 2.322 238 A HA 0.703 5.022 4.320 -0.002 0.000 0.269 238 A C 0.495 178.091 177.584 0.019 0.000 1.094 238 A CA -0.242 51.806 52.037 0.019 0.000 0.807 238 A CB 0.388 19.402 19.000 0.024 0.000 1.047 238 A HN 0.274 nan 8.150 nan 0.000 0.487 239 A N 1.182 124.014 122.820 0.019 0.000 2.483 239 A HA 0.326 4.645 4.320 -0.002 0.000 0.238 239 A C 1.466 179.064 177.584 0.023 0.000 1.070 239 A CA -0.324 51.724 52.037 0.019 0.000 0.770 239 A CB 0.096 19.107 19.000 0.018 0.000 1.008 239 A HN 0.878 nan 8.150 nan 0.000 0.497 240 R N 1.523 122.036 120.500 0.022 0.000 2.115 240 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 240 R C -0.743 175.575 176.300 0.029 0.000 1.133 240 R CA 2.457 58.571 56.100 0.023 0.000 0.935 240 R CB -2.161 28.151 30.300 0.020 0.000 0.853 240 R HN 0.603 nan 8.270 nan 0.000 0.433 241 P HA -0.125 nan 4.420 nan 0.000 0.215 241 P C 1.264 178.592 177.300 0.046 0.000 1.157 241 P CA 1.206 64.328 63.100 0.036 0.000 0.868 241 P CB -0.105 31.615 31.700 0.034 0.000 0.788 242 R N 0.716 121.242 120.500 0.043 0.000 2.083 242 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 242 R C 2.249 178.582 176.300 0.055 0.000 1.137 242 R CA 1.879 58.009 56.100 0.050 0.000 0.951 242 R CB -1.103 29.219 30.300 0.038 0.000 0.851 242 R HN 0.062 nan 8.270 nan 0.000 0.434 243 K N -0.120 120.307 120.400 0.045 0.000 2.097 243 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 243 K C 2.201 178.832 176.600 0.050 0.000 1.049 243 K CA 1.584 57.898 56.287 0.045 0.000 0.933 243 K CB -0.163 32.357 32.500 0.035 0.000 0.717 243 K HN 0.104 nan 8.250 nan 0.000 0.442 244 R N 0.542 121.071 120.500 0.047 0.000 2.081 244 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 244 R C 2.450 178.788 176.300 0.062 0.000 1.131 244 R CA 1.377 57.505 56.100 0.047 0.000 0.960 244 R CB -0.289 30.035 30.300 0.040 0.000 0.856 244 R HN 0.263 nan 8.270 nan 0.000 0.436 245 L N 0.391 121.661 121.223 0.078 0.000 2.017 245 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 245 L C 2.111 179.058 176.870 0.129 0.000 1.073 245 L CA 1.713 56.620 54.840 0.111 0.000 0.745 245 L CB -0.272 41.865 42.059 0.130 0.000 0.894 245 L HN 0.210 nan 8.230 nan 0.000 0.432 246 M N -0.690 118.980 119.600 0.118 0.000 2.159 246 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 246 M C 2.170 178.532 176.300 0.104 0.000 1.063 246 M CA 1.531 56.911 55.300 0.133 0.000 1.110 246 M CB -1.191 31.476 32.600 0.111 0.000 1.374 246 M HN 0.378 nan 8.290 nan 0.000 0.411 247 E N 0.057 120.299 120.200 0.070 0.000 2.150 247 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 247 E C 1.958 178.574 176.600 0.028 0.000 0.985 247 E CA 0.732 57.157 56.400 0.043 0.000 0.814 247 E CB -0.162 29.559 29.700 0.035 0.000 0.752 247 E HN 0.241 nan 8.360 nan 0.000 0.466 248 L N 0.775 122.025 121.223 0.045 0.000 2.072 248 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 248 L C 1.944 178.826 176.870 0.020 0.000 1.079 248 L CA 1.435 56.298 54.840 0.037 0.000 0.752 248 L CB -0.260 41.833 42.059 0.057 0.000 0.906 248 L HN 0.112 nan 8.230 nan 0.000 0.436 249 L N -1.245 120.010 121.223 0.054 0.000 2.017 249 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 249 L C 2.577 179.279 176.870 -0.279 0.000 1.073 249 L CA 1.340 56.182 54.840 0.005 0.000 0.745 249 L CB -0.513 41.675 42.059 0.215 0.000 0.894 249 L HN 0.343 nan 8.230 nan 0.000 0.432 250 L N -0.411 120.700 121.223 -0.187 0.000 2.012 250 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 250 L C 2.923 179.671 176.870 -0.204 0.000 1.073 250 L CA 1.540 56.235 54.840 -0.242 0.000 0.748 250 L CB -0.277 41.762 42.059 -0.033 0.000 0.891 250 L HN 0.271 nan 8.230 nan 0.000 0.431 251 R N -1.118 119.318 120.500 -0.107 0.000 2.091 251 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 251 R C 2.082 178.321 176.300 -0.101 0.000 1.136 251 R CA 2.042 58.096 56.100 -0.076 0.000 0.959 251 R CB -0.504 29.774 30.300 -0.035 0.000 0.856 251 R HN 0.409 nan 8.270 nan 0.000 0.437 252 T N 0.564 115.048 114.554 -0.116 0.000 2.788 252 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 252 T C 1.860 176.461 174.700 -0.165 0.000 1.044 252 T CA 1.387 63.423 62.100 -0.107 0.000 1.139 252 T CB -0.148 68.684 68.868 -0.061 0.000 0.867 252 T HN 0.371 nan 8.240 nan 0.000 0.454 253 A N 1.456 124.098 122.820 -0.296 0.000 1.929 253 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 253 A C 2.533 180.022 177.584 -0.159 0.000 1.176 253 A CA 1.869 53.719 52.037 -0.311 0.000 0.628 253 A CB -0.656 17.869 19.000 -0.791 0.000 0.816 253 A HN 0.609 nan 8.150 nan 0.000 0.444 254 T N -3.623 110.843 114.554 -0.146 0.000 2.978 254 T HA 0.205 4.554 4.350 -0.002 0.000 0.248 254 T C 0.598 175.273 174.700 -0.041 0.000 1.018 254 T CA 0.089 62.151 62.100 -0.064 0.000 1.026 254 T CB -0.151 68.691 68.868 -0.043 0.000 1.032 254 T HN 0.365 nan 8.240 nan 0.000 0.485 255 E N 2.198 122.369 120.200 -0.049 0.000 2.324 255 E HA 0.141 4.490 4.350 -0.002 0.000 0.271 255 E C -0.248 176.337 176.600 -0.025 0.000 1.028 255 E CA -0.369 56.013 56.400 -0.030 0.000 0.890 255 E CB 0.550 30.233 29.700 -0.029 0.000 1.004 255 E HN 0.130 nan 8.360 nan 0.000 0.431 256 K N 5.867 126.258 120.400 -0.015 0.000 2.349 256 K HA 0.172 4.491 4.320 -0.002 0.000 0.288 256 K C -2.216 174.378 176.600 -0.011 0.000 1.058 256 K CA -1.487 54.793 56.287 -0.012 0.000 0.953 256 K CB 0.553 33.049 32.500 -0.006 0.000 0.997 256 K HN 0.357 nan 8.250 nan 0.000 0.477 257 P HA 0.111 nan 4.420 nan 0.000 0.272 257 P C 0.127 177.423 177.300 -0.006 0.000 1.223 257 P CA -0.394 62.700 63.100 -0.010 0.000 0.784 257 P CB 0.517 32.210 31.700 -0.012 0.000 0.923 258 G N 0.470 109.268 108.800 -0.004 0.000 2.684 258 G HA2 0.186 4.145 3.960 -0.002 0.000 0.255 258 G HA3 0.186 4.145 3.960 -0.002 0.000 0.255 258 G C 1.190 176.089 174.900 -0.002 0.000 1.219 258 G CA -0.580 44.519 45.100 -0.002 0.000 0.901 258 G HN 0.271 nan 8.290 nan 0.000 0.548 259 V N 0.205 120.118 119.914 -0.001 0.000 2.252 259 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 259 V C 2.702 178.796 176.094 0.000 0.000 1.056 259 V CA 2.631 64.931 62.300 -0.000 0.000 1.022 259 V CB -0.860 30.963 31.823 0.000 0.000 0.641 259 V HN 0.830 nan 8.190 nan 0.000 0.445 260 E N -0.208 119.993 120.200 0.001 0.000 2.051 260 E HA -0.269 4.080 4.350 -0.002 0.000 0.192 260 E C 2.276 178.877 176.600 0.002 0.000 0.991 260 E CA 1.439 57.840 56.400 0.002 0.000 0.799 260 E CB -0.172 29.529 29.700 0.003 0.000 0.748 260 E HN 0.606 nan 8.360 nan 0.000 0.449 261 E N 0.899 121.100 120.200 0.002 0.000 2.106 261 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 261 E C 1.807 178.406 176.600 -0.002 0.000 0.984 261 E CA 1.237 57.638 56.400 0.002 0.000 0.806 261 E CB -0.190 29.511 29.700 0.001 0.000 0.750 261 E HN 0.230 nan 8.360 nan 0.000 0.458 262 A N 0.716 123.534 122.820 -0.003 0.000 1.933 262 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 262 A C 2.415 179.997 177.584 -0.004 0.000 1.175 262 A CA 1.979 54.013 52.037 -0.006 0.000 0.628 262 A CB -0.916 18.081 19.000 -0.005 0.000 0.814 262 A HN 0.383 nan 8.150 nan 0.000 0.444 263 A N -0.443 122.376 122.820 -0.002 0.000 1.898 263 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 263 A C 2.252 179.836 177.584 -0.000 0.000 1.181 263 A CA 1.533 53.570 52.037 -0.001 0.000 0.620 263 A CB -0.497 18.504 19.000 0.001 0.000 0.819 263 A HN 0.526 nan 8.150 nan 0.000 0.442 264 R N -0.305 120.196 120.500 0.002 0.000 2.091 264 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 264 R C 2.349 178.650 176.300 0.001 0.000 1.136 264 R CA 1.632 57.735 56.100 0.005 0.000 0.959 264 R CB -0.233 30.073 30.300 0.009 0.000 0.856 264 R HN 0.530 nan 8.270 nan 0.000 0.437 265 R N -0.321 120.177 120.500 -0.003 0.000 2.075 265 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 265 R C 2.308 178.600 176.300 -0.014 0.000 1.126 265 R CA 1.297 57.389 56.100 -0.012 0.000 0.963 265 R CB -0.282 30.005 30.300 -0.021 0.000 0.858 265 R HN 0.238 nan 8.270 nan 0.000 0.435 266 A N 0.975 123.789 122.820 -0.010 0.000 1.969 266 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 266 A C 2.047 179.627 177.584 -0.007 0.000 1.169 266 A CA 1.760 53.792 52.037 -0.008 0.000 0.635 266 A CB -0.292 18.705 19.000 -0.005 0.000 0.810 266 A HN 0.415 nan 8.150 nan 0.000 0.445 267 S N -0.745 114.952 115.700 -0.004 0.000 2.575 267 S HA 0.533 5.002 4.470 -0.002 0.000 0.215 267 S C 0.829 175.426 174.600 -0.005 0.000 0.966 267 S CA 0.259 58.457 58.200 -0.003 0.000 0.911 267 S CB -0.471 62.729 63.200 -0.000 0.000 0.780 267 S HN 0.802 nan 8.310 nan 0.000 0.514 268 A N 2.243 125.058 122.820 -0.007 0.000 2.488 268 A HA 0.513 4.832 4.320 -0.002 0.000 0.249 268 A C 1.302 178.878 177.584 -0.014 0.000 1.083 268 A CA 0.060 52.092 52.037 -0.009 0.000 0.768 268 A CB 0.212 19.208 19.000 -0.007 0.000 1.017 268 A HN 0.599 nan 8.150 nan 0.000 0.496 269 S N 2.537 118.228 115.700 -0.015 0.000 2.528 269 S HA 0.115 4.584 4.470 -0.002 0.000 0.219 269 S C 0.766 175.354 174.600 -0.020 0.000 0.985 269 S CA 0.061 58.252 58.200 -0.016 0.000 0.914 269 S CB 0.051 63.242 63.200 -0.015 0.000 0.776 269 S HN 0.728 nan 8.310 nan 0.000 0.526 270 R N 0.360 120.847 120.500 -0.021 0.000 2.854 270 R HA 0.848 5.187 4.340 -0.002 0.000 0.271 270 R C -1.178 175.108 176.300 -0.023 0.000 0.996 270 R CA -0.440 55.646 56.100 -0.022 0.000 0.961 270 R CB 2.131 32.422 30.300 -0.015 0.000 1.182 270 R HN 0.263 nan 8.270 nan 0.000 0.479 271 A N 1.857 124.645 122.820 -0.053 0.000 2.572 271 A HA 0.707 5.026 4.320 -0.002 0.000 0.295 271 A C -1.880 175.626 177.584 -0.129 0.000 1.072 271 A CA -0.794 51.178 52.037 -0.110 0.000 0.691 271 A CB 1.656 20.531 19.000 -0.209 0.000 1.291 271 A HN 0.767 nan 8.150 nan 0.000 0.404 272 W N 1.050 122.169 121.300 -0.302 0.000 2.950 272 W HA 0.813 5.472 4.660 -0.001 0.000 0.340 272 W C -0.419 175.875 176.519 -0.374 0.000 1.139 272 W CA -0.807 56.321 57.345 -0.361 0.000 1.188 272 W CB 1.206 30.537 29.460 -0.215 0.000 1.426 272 W HN 1.333 nan 8.180 nan 0.000 0.531 273 G N 1.245 109.809 108.800 -0.394 0.000 2.684 273 G HA2 0.610 4.569 3.960 -0.002 0.000 0.290 273 G HA3 0.610 4.569 3.960 -0.002 0.000 0.290 273 G C -2.604 172.417 174.900 0.202 0.000 1.425 273 G CA -1.074 43.831 45.100 -0.324 0.000 0.822 273 G HN 0.301 nan 8.290 nan 0.000 0.482 274 L N 0.629 121.970 121.223 0.198 0.000 2.313 274 L HA 0.618 4.957 4.340 -0.002 0.000 0.283 274 L C 0.270 177.080 176.870 -0.101 0.000 1.013 274 L CA -0.802 54.080 54.840 0.070 0.000 0.816 274 L CB 1.452 43.523 42.059 0.020 0.000 1.236 274 L HN 0.504 nan 8.230 nan 0.000 0.419 275 R N 3.489 123.827 120.500 -0.270 0.000 2.494 275 R HA 0.654 4.994 4.340 -0.002 0.000 0.305 275 R C -1.206 174.773 176.300 -0.535 0.000 0.959 275 R CA -0.535 55.396 56.100 -0.281 0.000 0.864 275 R CB 1.693 31.881 30.300 -0.186 0.000 1.159 275 R HN 0.243 nan 8.270 nan 0.000 0.446 276 F N 1.232 121.129 119.950 -0.089 0.000 2.557 276 F HA 0.423 4.949 4.527 -0.002 0.000 0.336 276 F C 0.369 176.039 175.800 -0.218 0.000 1.058 276 F CA -1.211 56.593 58.000 -0.327 0.000 0.988 276 F CB 0.615 39.202 39.000 -0.690 0.000 1.275 276 F HN 0.453 nan 8.300 nan 0.000 0.488 277 F N 0.333 120.385 119.950 0.171 0.000 3.067 277 F HA -0.223 4.303 4.527 -0.001 0.000 0.279 277 F C 0.014 175.828 175.800 0.023 0.000 0.945 277 F CA -0.017 58.022 58.000 0.066 0.000 0.948 277 F CB -1.521 37.505 39.000 0.043 0.000 0.898 277 F HN 0.243 nan 8.300 nan 0.000 0.746 278 R N 0.413 120.966 120.500 0.089 0.000 2.538 278 R HA 0.643 4.982 4.340 -0.002 0.000 0.292 278 R C -0.339 175.970 176.300 0.014 0.000 1.008 278 R CA -0.462 55.663 56.100 0.042 0.000 0.896 278 R CB 2.093 32.392 30.300 -0.001 0.000 1.187 278 R HN 0.172 nan 8.270 nan 0.000 0.440 279 S N 1.868 117.577 115.700 0.014 0.000 2.503 279 S HA 0.673 5.142 4.470 -0.002 0.000 0.301 279 S C -2.546 172.052 174.600 -0.003 0.000 1.087 279 S CA -1.770 56.432 58.200 0.004 0.000 1.042 279 S CB 2.179 65.384 63.200 0.009 0.000 1.043 279 S HN 0.255 nan 8.310 nan 0.000 0.489 280 P HA 0.182 nan 4.420 nan 0.000 0.271 280 P C -0.268 177.028 177.300 -0.006 0.000 1.233 280 P CA 0.038 63.133 63.100 -0.007 0.000 0.764 280 P CB 1.002 32.699 31.700 -0.005 0.000 0.825 281 Q N 3.095 122.890 119.800 -0.008 0.000 2.462 281 Q HA 0.083 4.422 4.340 -0.002 0.000 0.224 281 Q C 0.234 176.229 176.000 -0.009 0.000 0.911 281 Q CA 0.444 56.242 55.803 -0.008 0.000 0.925 281 Q CB 0.710 29.443 28.738 -0.008 0.000 1.063 281 Q HN 0.539 nan 8.270 nan 0.000 0.572 282 Q N -0.048 119.746 119.800 -0.011 0.000 2.438 282 Q HA 0.338 4.677 4.340 -0.002 0.000 0.272 282 Q C -1.882 174.110 176.000 -0.014 0.000 0.994 282 Q CA -0.535 55.261 55.803 -0.012 0.000 0.887 282 Q CB 2.200 30.931 28.738 -0.012 0.000 1.432 282 Q HN 0.102 nan 8.270 nan 0.000 0.392 283 V N 4.413 124.317 119.914 -0.017 0.000 2.461 283 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 283 V C 0.106 176.190 176.094 -0.018 0.000 1.047 283 V CA -0.381 61.908 62.300 -0.019 0.000 0.955 283 V CB 0.872 32.678 31.823 -0.028 0.000 0.988 283 V HN 0.643 nan 8.190 nan 0.000 0.471 284 L N 8.238 129.452 121.223 -0.014 0.000 2.326 284 L HA 0.462 4.801 4.340 -0.002 0.000 0.278 284 L C -2.078 174.785 176.870 -0.012 0.000 1.092 284 L CA -1.625 53.208 54.840 -0.012 0.000 0.810 284 L CB 1.426 43.480 42.059 -0.009 0.000 1.153 284 L HN 0.427 nan 8.230 nan 0.000 0.439 285 P HA 0.167 nan 4.420 nan 0.000 0.279 285 P C -0.644 176.652 177.300 -0.007 0.000 1.252 285 P CA -0.593 62.499 63.100 -0.012 0.000 0.811 285 P CB 1.311 33.003 31.700 -0.013 0.000 1.035 286 S N 0.934 116.631 115.700 -0.005 0.000 2.608 286 S HA 0.187 4.656 4.470 -0.002 0.000 0.261 286 S C -1.592 173.007 174.600 -0.001 0.000 1.314 286 S CA -0.745 57.455 58.200 -0.000 0.000 0.992 286 S CB -0.905 62.296 63.200 0.002 0.000 0.935 286 S HN 0.288 nan 8.310 nan 0.000 0.564 287 P HA -0.135 nan 4.420 nan 0.000 0.216 287 P C 0.706 178.005 177.300 -0.000 0.000 1.150 287 P CA 1.592 64.692 63.100 0.000 0.000 0.843 287 P CB -0.174 31.527 31.700 0.002 0.000 0.787 288 D N -2.316 118.084 120.400 0.000 0.000 2.339 288 D HA 0.107 4.746 4.640 -0.002 0.000 0.217 288 D C 1.358 177.656 176.300 -0.003 0.000 1.050 288 D CA 0.481 54.480 54.000 -0.000 0.000 0.856 288 D CB -1.031 39.770 40.800 0.001 0.000 0.922 288 D HN 0.209 nan 8.370 nan 0.000 0.518 289 G N 1.068 109.865 108.800 -0.005 0.000 2.168 289 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.263 289 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.263 289 G C 1.198 176.092 174.900 -0.011 0.000 0.977 289 G CA 0.399 45.494 45.100 -0.009 0.000 0.659 289 G HN 0.445 nan 8.290 nan 0.000 0.533 290 R N -0.108 120.387 120.500 -0.007 0.000 2.236 290 R HA 0.111 4.450 4.340 -0.002 0.000 0.208 290 R C 1.453 177.746 176.300 -0.012 0.000 1.036 290 R CA 1.326 57.422 56.100 -0.007 0.000 1.001 290 R CB 0.085 30.385 30.300 -0.000 0.000 0.896 290 R HN 0.772 nan 8.270 nan 0.000 0.464 291 R N -1.545 118.948 120.500 -0.013 0.000 2.733 291 R HA 0.500 4.839 4.340 -0.002 0.000 0.272 291 R C -1.706 174.583 176.300 -0.019 0.000 1.029 291 R CA -0.742 55.347 56.100 -0.018 0.000 0.888 291 R CB 0.867 31.166 30.300 -0.003 0.000 1.251 291 R HN -0.092 nan 8.270 nan 0.000 0.464 292 A N 0.253 123.057 122.820 -0.026 0.000 2.440 292 A HA 0.567 4.886 4.320 -0.002 0.000 0.251 292 A C 0.629 178.212 177.584 -0.002 0.000 1.089 292 A CA 0.194 52.218 52.037 -0.021 0.000 0.779 292 A CB 0.656 19.637 19.000 -0.032 0.000 1.022 292 A HN 0.926 nan 8.150 nan 0.000 0.492 293 A N 1.832 124.652 122.820 -0.000 0.000 2.390 293 A HA 0.625 4.944 4.320 -0.002 0.000 0.225 293 A C 0.866 178.457 177.584 0.011 0.000 1.232 293 A CA 0.890 52.932 52.037 0.009 0.000 0.964 293 A CB 0.101 19.105 19.000 0.006 0.000 1.064 293 A HN 2.145 nan 8.150 nan 0.000 0.525 294 G N -1.039 107.764 108.800 0.006 0.000 2.441 294 G HA2 0.471 4.430 3.960 -0.002 0.000 0.294 294 G HA3 0.471 4.430 3.960 -0.002 0.000 0.294 294 G C -1.803 173.095 174.900 -0.002 0.000 1.393 294 G CA -0.284 44.819 45.100 0.005 0.000 0.796 294 G HN 0.493 nan 8.290 nan 0.000 0.494 295 I N 0.138 120.704 120.570 -0.007 0.000 2.499 295 I HA 0.635 4.804 4.170 -0.002 0.000 0.288 295 I C -0.145 175.959 176.117 -0.021 0.000 1.048 295 I CA -1.073 60.220 61.300 -0.012 0.000 1.062 295 I CB 1.698 39.695 38.000 -0.006 0.000 1.238 295 I HN 0.550 nan 8.210 nan 0.000 0.426 296 R N 7.894 128.383 120.500 -0.018 0.000 2.221 296 R HA 0.601 4.940 4.340 -0.002 0.000 0.327 296 R C -1.763 174.526 176.300 -0.019 0.000 1.033 296 R CA -0.376 55.712 56.100 -0.020 0.000 0.887 296 R CB 0.724 31.014 30.300 -0.016 0.000 1.057 296 R HN 0.638 nan 8.270 nan 0.000 0.455 297 L N 3.585 124.793 121.223 -0.024 0.000 2.334 297 L HA 0.594 4.933 4.340 -0.002 0.000 0.276 297 L C -0.077 176.786 176.870 -0.012 0.000 1.014 297 L CA -1.100 53.729 54.840 -0.019 0.000 0.815 297 L CB 2.005 44.046 42.059 -0.030 0.000 1.268 297 L HN 0.697 nan 8.230 nan 0.000 0.428 298 A N 2.856 125.675 122.820 -0.003 0.000 2.320 298 A HA 0.563 4.882 4.320 -0.002 0.000 0.287 298 A C -0.108 177.486 177.584 0.017 0.000 1.181 298 A CA -0.444 51.594 52.037 0.003 0.000 0.831 298 A CB 0.603 19.606 19.000 0.005 0.000 1.102 298 A HN 0.431 nan 8.150 nan 0.000 0.513 299 V N 3.107 123.030 119.914 0.015 0.000 2.655 299 V HA 0.386 4.505 4.120 -0.002 0.000 0.300 299 V C 1.062 177.181 176.094 0.042 0.000 1.044 299 V CA 0.743 63.063 62.300 0.033 0.000 1.095 299 V CB 0.780 32.610 31.823 0.012 0.000 0.952 299 V HN 1.113 nan 8.190 nan 0.000 0.485 300 T N 3.209 117.817 114.554 0.089 0.000 2.907 300 T HA 0.849 5.198 4.350 -0.002 0.000 0.290 300 T C -0.668 174.070 174.700 0.064 0.000 1.066 300 T CA -1.127 61.027 62.100 0.090 0.000 1.012 300 T CB 2.252 71.199 68.868 0.133 0.000 1.184 300 T HN 0.849 nan 8.240 nan 0.000 0.522 301 R N 0.651 121.166 120.500 0.025 0.000 2.771 301 R HA 0.717 5.056 4.340 -0.002 0.000 0.274 301 R C -1.310 174.999 176.300 0.014 0.000 0.987 301 R CA -1.155 54.904 56.100 -0.069 0.000 0.908 301 R CB 1.324 31.548 30.300 -0.126 0.000 1.213 301 R HN 0.575 nan 8.270 nan 0.000 0.468 302 L N 1.529 122.755 121.223 0.005 0.000 2.334 302 L HA 0.477 4.816 4.340 -0.002 0.000 0.277 302 L C 0.067 176.943 176.870 0.010 0.000 1.075 302 L CA -0.496 54.377 54.840 0.055 0.000 0.804 302 L CB 1.473 43.600 42.059 0.113 0.000 1.174 302 L HN 0.681 nan 8.230 nan 0.000 0.438 303 E N 0.628 120.836 120.200 0.014 0.000 2.392 303 E HA 0.708 5.057 4.350 -0.002 0.000 0.269 303 E C -0.423 176.179 176.600 0.003 0.000 0.924 303 E CA -0.623 55.778 56.400 0.001 0.000 0.784 303 E CB 2.421 32.120 29.700 -0.003 0.000 1.292 303 E HN 0.758 nan 8.360 nan 0.000 0.447 304 G N 0.567 109.366 108.800 -0.002 0.000 2.710 304 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.668 304 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.668 304 G C -0.990 173.909 174.900 -0.002 0.000 1.320 304 G CA -0.781 44.318 45.100 -0.002 0.000 0.860 304 G HN 0.407 nan 8.290 nan 0.000 0.538 305 I N 1.519 122.087 120.570 -0.003 0.000 2.498 305 I HA 0.598 4.767 4.170 -0.002 0.000 0.290 305 I C 1.166 177.280 176.117 -0.004 0.000 1.032 305 I CA 0.378 61.676 61.300 -0.003 0.000 1.073 305 I CB 1.326 39.323 38.000 -0.004 0.000 1.251 305 I HN 2.216 nan 8.210 nan 0.000 0.426 306 G N 5.195 113.993 108.800 -0.004 0.000 2.595 306 G HA2 -0.252 3.708 3.960 -0.002 0.000 0.297 306 G HA3 -0.252 3.708 3.960 -0.002 0.000 0.297 306 G C 0.681 175.576 174.900 -0.008 0.000 1.181 306 G CA 0.154 45.251 45.100 -0.005 0.000 0.963 306 G HN 0.570 nan 8.290 nan 0.000 0.541 307 E N 1.317 121.512 120.200 -0.009 0.000 2.442 307 E HA 0.342 4.691 4.350 -0.002 0.000 0.195 307 E C 2.297 178.889 176.600 -0.013 0.000 1.030 307 E CA 0.978 57.371 56.400 -0.013 0.000 0.869 307 E CB 0.140 29.832 29.700 -0.013 0.000 0.857 307 E HN 0.864 nan 8.360 nan 0.000 0.505 308 A N 1.680 124.494 122.820 -0.010 0.000 2.307 308 A HA 0.040 4.360 4.320 -0.002 0.000 0.218 308 A C 1.128 178.709 177.584 -0.006 0.000 1.228 308 A CA 0.087 52.118 52.037 -0.009 0.000 0.857 308 A CB -0.628 18.367 19.000 -0.008 0.000 0.897 308 A HN 0.157 nan 8.150 nan 0.000 0.495 309 T N -0.696 113.855 114.554 -0.005 0.000 2.916 309 T HA 0.477 4.826 4.350 -0.002 0.000 0.303 309 T C -0.022 174.681 174.700 0.004 0.000 1.025 309 T CA -0.211 61.890 62.100 0.003 0.000 1.142 309 T CB 0.592 69.465 68.868 0.008 0.000 0.947 309 T HN 0.455 nan 8.240 nan 0.000 0.544 310 R N 1.507 122.014 120.500 0.011 0.000 2.807 310 R HA 0.698 5.037 4.340 -0.002 0.000 0.276 310 R C -0.658 175.660 176.300 0.031 0.000 0.979 310 R CA -1.083 55.025 56.100 0.013 0.000 0.928 310 R CB 2.098 32.402 30.300 0.005 0.000 1.191 310 R HN 0.828 nan 8.270 nan 0.000 0.471 311 A N 1.902 124.743 122.820 0.036 0.000 2.289 311 A HA 0.523 4.842 4.320 -0.002 0.000 0.298 311 A C -0.031 177.576 177.584 0.038 0.000 1.208 311 A CA -0.571 51.502 52.037 0.060 0.000 0.845 311 A CB 0.508 19.548 19.000 0.066 0.000 1.125 311 A HN 0.530 nan 8.150 nan 0.000 0.517 312 V N 0.689 120.624 119.914 0.035 0.000 2.680 312 V HA 0.793 4.912 4.120 -0.002 0.000 0.309 312 V C -2.817 173.287 176.094 0.017 0.000 1.052 312 V CA -2.622 59.688 62.300 0.017 0.000 0.908 312 V CB 1.833 33.659 31.823 0.005 0.000 1.001 312 V HN 0.721 nan 8.190 nan 0.000 0.431 313 P HA 0.176 nan 4.420 nan 0.000 0.271 313 P C 0.621 177.919 177.300 -0.003 0.000 1.218 313 P CA 0.401 63.505 63.100 0.007 0.000 0.780 313 P CB 1.195 32.898 31.700 0.003 0.000 0.901 314 T N -1.708 112.842 114.554 -0.006 0.000 3.037 314 T HA 0.278 4.628 4.350 -0.002 0.000 0.251 314 T C 1.327 176.018 174.700 -0.015 0.000 1.079 314 T CA 0.854 62.944 62.100 -0.017 0.000 1.067 314 T CB -0.462 68.390 68.868 -0.027 0.000 0.948 314 T HN 0.604 nan 8.240 nan 0.000 0.496 315 G N 1.112 109.905 108.800 -0.010 0.000 2.259 315 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.217 315 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.217 315 G C -0.338 174.555 174.900 -0.011 0.000 1.001 315 G CA -0.077 45.017 45.100 -0.010 0.000 0.627 315 G HN 0.574 nan 8.290 nan 0.000 0.501 316 D N 0.579 120.972 120.400 -0.012 0.000 2.344 316 D HA 0.560 5.199 4.640 -0.002 0.000 0.244 316 D C 0.786 177.080 176.300 -0.010 0.000 1.134 316 D CA 0.730 54.722 54.000 -0.013 0.000 0.930 316 D CB 1.998 42.788 40.800 -0.016 0.000 1.175 316 D HN 1.059 nan 8.370 nan 0.000 0.437 317 V N -2.035 117.871 119.914 -0.013 0.000 3.078 317 V HA 0.695 4.814 4.120 -0.002 0.000 0.311 317 V C -0.721 175.361 176.094 -0.021 0.000 1.138 317 V CA -0.933 61.359 62.300 -0.015 0.000 1.007 317 V CB 2.250 34.065 31.823 -0.014 0.000 1.045 317 V HN 0.540 nan 8.190 nan 0.000 0.432 318 E N 0.967 121.151 120.200 -0.028 0.000 2.275 318 E HA 0.460 4.809 4.350 -0.002 0.000 0.270 318 E C -1.815 174.758 176.600 -0.045 0.000 0.882 318 E CA -0.657 55.719 56.400 -0.041 0.000 0.758 318 E CB 2.139 31.806 29.700 -0.055 0.000 1.195 318 E HN 0.854 nan 8.360 nan 0.000 0.419 319 D N 3.786 124.159 120.400 -0.044 0.000 2.274 319 D HA 0.257 4.896 4.640 -0.002 0.000 0.239 319 D C -0.900 175.365 176.300 -0.057 0.000 1.104 319 D CA -0.341 53.634 54.000 -0.041 0.000 0.840 319 D CB 1.334 42.118 40.800 -0.027 0.000 1.100 319 D HN 0.225 nan 8.370 nan 0.000 0.477 320 L N 4.944 126.130 121.223 -0.062 0.000 2.316 320 L HA 0.448 4.787 4.340 -0.002 0.000 0.280 320 L C -2.652 174.202 176.870 -0.027 0.000 1.006 320 L CA -1.995 52.797 54.840 -0.081 0.000 0.836 320 L CB 1.560 43.535 42.059 -0.141 0.000 1.221 320 L HN 0.045 nan 8.230 nan 0.000 0.418 321 P HA 0.301 nan 4.420 nan 0.000 0.268 321 P C -1.150 176.186 177.300 0.061 0.000 1.204 321 P CA -0.169 62.947 63.100 0.026 0.000 0.768 321 P CB 0.412 32.131 31.700 0.032 0.000 0.842 322 C N -0.057 119.277 119.300 0.057 0.000 3.275 322 C HA 0.695 5.154 4.460 -0.002 0.000 0.345 322 C C 1.057 176.078 174.990 0.052 0.000 1.257 322 C CA -0.184 58.879 59.018 0.075 0.000 1.203 322 C CB 1.225 29.020 27.740 0.092 0.000 1.492 322 C HN 0.610 nan 8.230 nan 0.000 0.484 323 G N -0.007 108.826 108.800 0.055 0.000 3.044 323 G HA2 0.483 4.442 3.960 -0.002 0.000 0.223 323 G HA3 0.483 4.442 3.960 -0.002 0.000 0.223 323 G C -0.180 174.752 174.900 0.054 0.000 1.123 323 G CA 0.109 45.237 45.100 0.047 0.000 0.765 323 G HN 0.728 nan 8.290 nan 0.000 0.546 324 L N 0.919 122.178 121.223 0.059 0.000 2.436 324 L HA 0.569 4.908 4.340 -0.002 0.000 0.268 324 L C -1.316 175.589 176.870 0.057 0.000 0.974 324 L CA -0.885 53.999 54.840 0.074 0.000 0.826 324 L CB 3.091 45.185 42.059 0.060 0.000 1.291 324 L HN -0.241 nan 8.230 nan 0.000 0.406 325 V N 4.866 124.816 119.914 0.059 0.000 2.447 325 V HA 0.451 4.570 4.120 -0.002 0.000 0.292 325 V C -0.398 175.738 176.094 0.070 0.000 1.021 325 V CA -0.336 61.990 62.300 0.043 0.000 0.850 325 V CB 1.942 33.773 31.823 0.013 0.000 1.005 325 V HN 0.492 nan 8.190 nan 0.000 0.426 326 L N 3.488 124.746 121.223 0.059 0.000 2.305 326 L HA 0.569 4.908 4.340 -0.002 0.000 0.284 326 L C 0.308 177.219 176.870 0.069 0.000 1.013 326 L CA -0.283 54.604 54.840 0.077 0.000 0.819 326 L CB 1.968 44.030 42.059 0.005 0.000 1.227 326 L HN 0.607 nan 8.230 nan 0.000 0.417 327 S N 1.772 117.524 115.700 0.087 0.000 2.489 327 S HA 0.389 4.858 4.470 -0.002 0.000 0.277 327 S C 0.193 174.832 174.600 0.065 0.000 1.230 327 S CA -0.520 57.718 58.200 0.064 0.000 1.053 327 S CB 0.607 63.844 63.200 0.062 0.000 0.955 327 S HN 0.666 nan 8.310 nan 0.000 0.488 328 S N 5.304 121.024 115.700 0.033 0.000 2.112 328 S HA 0.496 4.965 4.470 -0.002 0.000 0.151 328 S C -0.436 174.130 174.600 -0.058 0.000 1.723 328 S CA -0.813 57.400 58.200 0.021 0.000 1.263 328 S CB -0.709 62.529 63.200 0.064 0.000 1.194 328 S HN 0.886 nan 8.310 nan 0.000 0.419 329 I N -1.592 118.903 120.570 -0.125 0.000 2.622 329 I HA 0.758 4.927 4.170 -0.002 0.000 0.283 329 I C -0.083 175.869 176.117 -0.275 0.000 1.202 329 I CA -0.138 61.050 61.300 -0.186 0.000 1.075 329 I CB 1.025 38.959 38.000 -0.110 0.000 1.274 329 I HN 0.791 nan 8.210 nan 0.000 0.450 330 G N 3.653 112.156 108.800 -0.495 0.000 2.757 330 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 330 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 330 G C -1.592 172.925 174.900 -0.638 0.000 1.452 330 G CA -0.386 44.376 45.100 -0.563 0.000 0.922 330 G HN 0.942 nan 8.290 nan 0.000 0.588 331 Y N -0.148 120.127 120.300 -0.040 0.000 2.581 331 Y HA 0.798 5.346 4.550 -0.003 0.000 0.345 331 Y C 0.498 176.409 175.900 0.020 0.000 1.036 331 Y CA -1.151 56.970 58.100 0.036 0.000 1.042 331 Y CB 2.201 40.689 38.460 0.047 0.000 1.289 331 Y HN 0.694 nan 8.280 nan 0.000 0.471 332 K N 0.355 120.913 120.400 0.262 0.000 2.435 332 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 332 K C -0.893 175.863 176.600 0.261 0.000 0.954 332 K CA -0.938 55.468 56.287 0.199 0.000 0.820 332 K CB 2.437 35.047 32.500 0.183 0.000 1.292 332 K HN 0.655 nan 8.250 nan 0.000 0.436 333 S N 0.975 116.842 115.700 0.278 0.000 2.603 333 S HA 0.199 4.668 4.470 -0.002 0.000 0.268 333 S C -0.059 174.783 174.600 0.404 0.000 1.317 333 S CA -0.474 57.927 58.200 0.335 0.000 1.012 333 S CB 0.770 64.141 63.200 0.284 0.000 0.926 333 S HN 0.442 nan 8.310 nan 0.000 0.539 334 R N 1.881 122.559 120.500 0.296 0.000 2.428 334 R HA 0.368 4.707 4.340 -0.002 0.000 0.294 334 R C -2.709 173.476 176.300 -0.192 0.000 1.000 334 R CA -2.080 54.049 56.100 0.047 0.000 0.960 334 R CB 0.521 30.859 30.300 0.063 0.000 1.076 334 R HN 0.327 nan 8.270 nan 0.000 0.475 335 P HA -0.009 nan 4.420 nan 0.000 0.268 335 P C -0.111 177.003 177.300 -0.310 0.000 1.204 335 P CA 0.258 62.890 63.100 -0.781 0.000 0.768 335 P CB 0.799 31.988 31.700 -0.852 0.000 0.842 336 I N 0.331 120.773 120.570 -0.214 0.000 3.883 336 I HA 0.216 4.385 4.170 -0.002 0.000 0.305 336 I C 0.056 176.060 176.117 -0.189 0.000 1.247 336 I CA 0.569 61.705 61.300 -0.274 0.000 1.350 336 I CB 0.570 38.255 38.000 -0.525 0.000 1.194 336 I HN 0.290 nan 8.210 nan 0.000 0.441 337 D N -0.451 119.875 120.400 -0.123 0.000 2.685 337 D HA 0.148 4.787 4.640 -0.002 0.000 0.236 337 D C -2.315 173.960 176.300 -0.043 0.000 1.233 337 D CA -0.985 52.965 54.000 -0.083 0.000 0.760 337 D CB 1.879 42.630 40.800 -0.082 0.000 1.410 337 D HN -0.183 nan 8.370 nan 0.000 0.439 338 P HA -0.071 nan 4.420 nan 0.000 0.219 338 P C 1.006 178.309 177.300 0.005 0.000 1.146 338 P CA 0.760 63.853 63.100 -0.012 0.000 0.808 338 P CB 0.301 31.993 31.700 -0.014 0.000 0.779 339 S N -0.778 114.923 115.700 0.003 0.000 2.561 339 S HA 0.061 4.530 4.470 -0.002 0.000 0.225 339 S C 0.913 175.531 174.600 0.030 0.000 0.977 339 S CA 0.170 58.377 58.200 0.012 0.000 0.926 339 S CB -0.231 62.972 63.200 0.006 0.000 0.769 339 S HN -0.023 nan 8.310 nan 0.000 0.533 340 V N 4.496 124.436 119.914 0.044 0.000 2.357 340 V HA 0.328 4.447 4.120 -0.002 0.000 0.284 340 V C -2.156 174.010 176.094 0.118 0.000 1.018 340 V CA -2.270 60.080 62.300 0.083 0.000 0.841 340 V CB 1.269 33.158 31.823 0.110 0.000 0.991 340 V HN 0.120 nan 8.190 nan 0.000 0.437 341 P HA 0.232 nan 4.420 nan 0.000 0.269 341 P C -1.097 176.349 177.300 0.243 0.000 1.215 341 P CA -0.020 63.161 63.100 0.136 0.000 0.780 341 P CB 0.761 32.509 31.700 0.080 0.000 0.898 342 F N 0.991 120.964 119.950 0.038 0.000 2.588 342 F HA 0.273 4.798 4.527 -0.004 0.000 0.314 342 F C -1.262 174.558 175.800 0.033 0.000 1.134 342 F CA -0.983 57.045 58.000 0.046 0.000 0.961 342 F CB 1.805 40.840 39.000 0.057 0.000 1.239 342 F HN 0.124 nan 8.300 nan 0.000 0.448 343 D N 7.704 127.679 120.400 -0.709 0.000 2.443 343 D HA 0.394 5.033 4.640 -0.002 0.000 0.221 343 D C -2.128 173.690 176.300 -0.803 0.000 1.097 343 D CA -2.524 51.163 54.000 -0.521 0.000 0.865 343 D CB 2.015 42.623 40.800 -0.319 0.000 1.034 343 D HN 0.213 nan 8.370 nan 0.000 0.511 344 P HA -0.075 nan 4.420 nan 0.000 0.223 344 P C 1.126 178.362 177.300 -0.106 0.000 1.151 344 P CA 0.869 63.879 63.100 -0.150 0.000 0.787 344 P CB 0.453 32.200 31.700 0.079 0.000 0.788 345 K N -0.038 120.283 120.400 -0.131 0.000 2.044 345 K HA 0.025 4.344 4.320 -0.002 0.000 0.204 345 K C 1.882 178.423 176.600 -0.099 0.000 1.045 345 K CA 0.882 57.119 56.287 -0.083 0.000 0.951 345 K CB -0.466 31.994 32.500 -0.067 0.000 0.738 345 K HN 0.041 nan 8.250 nan 0.000 0.443 346 L N 0.033 121.169 121.223 -0.145 0.000 2.341 346 L HA 0.121 4.460 4.340 -0.002 0.000 0.214 346 L C 0.825 177.612 176.870 -0.138 0.000 1.115 346 L CA 0.565 55.328 54.840 -0.129 0.000 0.820 346 L CB -0.082 41.902 42.059 -0.124 0.000 0.944 346 L HN 0.623 nan 8.230 nan 0.000 0.452 347 G N 1.071 109.731 108.800 -0.234 0.000 2.298 347 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.287 347 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.287 347 G C -0.388 174.446 174.900 -0.110 0.000 1.075 347 G CA 0.460 45.459 45.100 -0.169 0.000 0.960 347 G HN 0.197 nan 8.290 nan 0.000 0.502 348 V N -0.911 118.836 119.914 -0.278 0.000 3.160 348 V HA 0.759 4.878 4.120 -0.002 0.000 0.310 348 V C 0.050 176.069 176.094 -0.124 0.000 1.181 348 V CA -0.689 61.545 62.300 -0.111 0.000 1.047 348 V CB 2.446 34.213 31.823 -0.093 0.000 1.068 348 V HN 0.583 nan 8.190 nan 0.000 0.441 349 V N 5.418 125.351 119.914 0.032 0.000 2.408 349 V HA 0.344 4.463 4.120 -0.002 0.000 0.267 349 V C -2.221 173.882 176.094 0.015 0.000 1.047 349 V CA -1.583 60.772 62.300 0.092 0.000 0.937 349 V CB 1.117 33.029 31.823 0.149 0.000 0.999 349 V HN 0.835 nan 8.190 nan 0.000 0.472 350 P HA 0.093 nan 4.420 nan 0.000 0.262 350 P C -0.707 176.593 177.300 -0.000 0.000 1.182 350 P CA 0.321 63.409 63.100 -0.020 0.000 0.761 350 P CB 0.187 31.875 31.700 -0.021 0.000 0.795 351 N N 1.492 120.189 118.700 -0.004 0.000 2.710 351 N HA 0.618 5.357 4.740 -0.002 0.000 0.257 351 N C -1.378 174.134 175.510 0.003 0.000 1.327 351 N CA -1.052 51.999 53.050 0.002 0.000 0.861 351 N CB 0.988 39.486 38.487 0.018 0.000 1.532 351 N HN 0.121 nan 8.380 nan 0.000 0.499 352 M N -0.355 119.248 119.600 0.005 0.000 2.023 352 M HA 0.610 5.089 4.480 -0.002 0.000 0.325 352 M C -0.751 175.565 176.300 0.027 0.000 0.963 352 M CA 0.005 55.311 55.300 0.010 0.000 0.928 352 M CB 1.054 33.657 32.600 0.004 0.000 1.429 352 M HN 0.562 nan 8.290 nan 0.000 0.404 353 E N 2.491 122.710 120.200 0.032 0.000 2.440 353 E HA -0.230 4.119 4.350 -0.002 0.000 0.246 353 E C 0.956 177.604 176.600 0.078 0.000 1.165 353 E CA 1.656 58.084 56.400 0.045 0.000 0.726 353 E CB -1.916 27.808 29.700 0.040 0.000 1.271 353 E HN 1.480 nan 8.360 nan 0.000 0.397 354 G N -0.382 108.466 108.800 0.080 0.000 2.213 354 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.226 354 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.226 354 G C 0.261 175.253 174.900 0.153 0.000 0.992 354 G CA 0.166 45.348 45.100 0.136 0.000 0.632 354 G HN 0.243 nan 8.290 nan 0.000 0.511 355 R N 0.744 121.281 120.500 0.061 0.000 2.234 355 R HA 0.483 4.822 4.340 -0.002 0.000 0.324 355 R C 0.219 176.463 176.300 -0.094 0.000 1.054 355 R CA -0.475 55.554 56.100 -0.118 0.000 0.912 355 R CB 1.853 32.092 30.300 -0.103 0.000 1.030 355 R HN 0.096 nan 8.270 nan 0.000 0.455 356 V N 4.410 124.244 119.914 -0.134 0.000 2.585 356 V HA -0.027 4.093 4.120 -0.002 0.000 0.296 356 V C 0.767 176.831 176.094 -0.049 0.000 1.035 356 V CA -0.248 62.020 62.300 -0.053 0.000 1.084 356 V CB 1.291 33.099 31.823 -0.026 0.000 0.953 356 V HN 0.477 nan 8.190 nan 0.000 0.483 357 V N 6.251 126.154 119.914 -0.019 0.000 2.475 357 V HA 0.035 4.154 4.120 -0.002 0.000 0.292 357 V C 0.842 176.931 176.094 -0.009 0.000 1.003 357 V CA 0.611 62.903 62.300 -0.013 0.000 1.120 357 V CB -0.431 31.390 31.823 -0.004 0.000 0.937 357 V HN 1.108 nan 8.190 nan 0.000 0.476 358 D N 2.579 122.971 120.400 -0.013 0.000 3.068 358 D HA -0.139 4.500 4.640 -0.002 0.000 0.218 358 D C -0.208 176.084 176.300 -0.013 0.000 1.145 358 D CA 0.939 54.934 54.000 -0.007 0.000 0.896 358 D CB -0.945 39.856 40.800 0.001 0.000 1.105 358 D HN 0.467 nan 8.370 nan 0.000 0.423 359 V N 0.351 120.246 119.914 -0.030 0.000 2.380 359 V HA 0.286 4.405 4.120 -0.002 0.000 0.268 359 V C -2.178 173.875 176.094 -0.069 0.000 1.008 359 V CA -1.360 60.919 62.300 -0.035 0.000 0.823 359 V CB 1.723 33.532 31.823 -0.022 0.000 1.053 359 V HN -0.169 nan 8.190 nan 0.000 0.446 360 P HA 0.222 nan 4.420 nan 0.000 0.264 360 P C 1.176 178.444 177.300 -0.054 0.000 1.183 360 P CA 1.497 64.560 63.100 -0.062 0.000 0.763 360 P CB 0.701 32.368 31.700 -0.055 0.000 0.807 361 G N 1.264 110.031 108.800 -0.055 0.000 2.184 361 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.264 361 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.264 361 G C -0.293 174.646 174.900 0.066 0.000 0.975 361 G CA -0.059 45.096 45.100 0.091 0.000 0.642 361 G HN 0.577 nan 8.290 nan 0.000 0.536 362 L N 0.738 121.870 121.223 -0.151 0.000 2.313 362 L HA 0.861 5.201 4.340 -0.002 0.000 0.283 362 L C -0.434 176.292 176.870 -0.240 0.000 1.013 362 L CA -1.647 53.162 54.840 -0.052 0.000 0.816 362 L CB 0.857 42.908 42.059 -0.014 0.000 1.236 362 L HN 0.138 nan 8.230 nan 0.000 0.419 363 Y N 2.836 123.177 120.300 0.068 0.000 2.693 363 Y HA 0.760 5.310 4.550 0.000 0.000 0.331 363 Y C 0.023 175.961 175.900 0.064 0.000 1.092 363 Y CA -0.764 57.375 58.100 0.064 0.000 1.131 363 Y CB 1.779 40.278 38.460 0.064 0.000 1.318 363 Y HN 0.757 nan 8.280 nan 0.000 0.510 364 C N -0.393 119.046 119.300 0.231 0.000 3.170 364 C HA 0.925 5.384 4.460 -0.002 0.000 0.319 364 C C -0.795 174.263 174.990 0.113 0.000 1.260 364 C CA -1.013 58.088 59.018 0.138 0.000 1.374 364 C CB 0.976 28.768 27.740 0.087 0.000 1.739 364 C HN 0.972 nan 8.230 nan 0.000 0.479 365 S N 1.090 116.838 115.700 0.080 0.000 2.564 365 S HA 0.968 5.437 4.470 -0.002 0.000 0.274 365 S C 0.089 174.728 174.600 0.065 0.000 1.124 365 S CA 0.515 58.757 58.200 0.069 0.000 0.869 365 S CB 1.100 64.340 63.200 0.066 0.000 1.105 365 S HN 3.129 nan 8.310 nan 0.000 0.472 366 G N 1.276 110.125 108.800 0.083 0.000 2.553 366 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.242 366 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.242 366 G C 0.244 175.293 174.900 0.247 0.000 1.277 366 G CA 0.319 45.500 45.100 0.134 0.000 0.910 366 G HN 0.914 nan 8.290 nan 0.000 0.576 367 W N -0.323 120.977 121.300 -0.001 0.000 2.350 367 W HA 0.067 4.721 4.660 -0.010 0.000 0.289 367 W C 2.887 179.384 176.519 -0.037 0.000 1.215 367 W CA 1.720 59.067 57.345 0.002 0.000 1.236 367 W CB -1.186 28.291 29.460 0.027 0.000 1.130 367 W HN 0.535 nan 8.180 nan 0.000 0.541 368 V N 0.505 120.482 119.914 0.105 0.000 2.970 368 V HA -0.192 3.927 4.120 -0.002 0.000 0.260 368 V C 2.280 178.365 176.094 -0.015 0.000 1.100 368 V CA 2.087 64.347 62.300 -0.067 0.000 1.122 368 V CB -0.362 31.215 31.823 -0.410 0.000 0.721 368 V HN 0.138 nan 8.190 nan 0.000 0.483 369 K N -0.539 119.880 120.400 0.031 0.000 2.044 369 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 369 K C 1.954 178.569 176.600 0.026 0.000 1.045 369 K CA 0.609 56.917 56.287 0.035 0.000 0.951 369 K CB 0.046 32.579 32.500 0.056 0.000 0.738 369 K HN 0.226 nan 8.250 nan 0.000 0.443 370 R N 0.094 120.619 120.500 0.041 0.000 2.397 370 R HA 0.222 4.561 4.340 -0.002 0.000 0.241 370 R C 0.122 176.403 176.300 -0.032 0.000 0.914 370 R CA 0.633 56.741 56.100 0.013 0.000 1.071 370 R CB 0.892 31.216 30.300 0.041 0.000 1.116 370 R HN 0.471 nan 8.270 nan 0.000 0.524 371 G N 1.882 110.650 108.800 -0.053 0.000 2.707 371 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.686 371 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.686 371 G C -2.584 172.085 174.900 -0.385 0.000 1.315 371 G CA -0.923 44.085 45.100 -0.152 0.000 0.832 371 G HN -0.075 nan 8.290 nan 0.000 0.573 372 P HA 0.146 nan 4.420 nan 0.000 0.249 372 P C 1.403 178.103 177.300 -1.000 0.000 1.593 372 P CA 1.073 63.238 63.100 -1.558 0.000 0.896 372 P CB -0.175 30.812 31.700 -1.188 0.000 1.581 373 T N -4.622 109.662 114.554 -0.450 0.000 3.009 373 T HA 0.105 4.454 4.350 -0.002 0.000 0.258 373 T C 1.234 175.971 174.700 0.062 0.000 1.063 373 T CA 0.270 62.279 62.100 -0.152 0.000 1.139 373 T CB -0.716 68.100 68.868 -0.087 0.000 0.890 373 T HN 0.111 nan 8.240 nan 0.000 0.471 374 G N 2.118 111.036 108.800 0.197 0.000 2.527 374 G HA2 0.479 4.438 3.960 -0.002 0.000 0.248 374 G HA3 0.479 4.438 3.960 -0.002 0.000 0.248 374 G C 0.149 175.315 174.900 0.444 0.000 1.231 374 G CA -0.206 45.085 45.100 0.318 0.000 0.838 374 G HN 0.625 nan 8.290 nan 0.000 0.570 375 V N 1.075 121.137 119.914 0.247 0.000 3.369 375 V HA 0.426 4.545 4.120 -0.002 0.000 0.309 375 V C 1.686 177.854 176.094 0.122 0.000 1.069 375 V CA -0.610 61.804 62.300 0.190 0.000 1.042 375 V CB 0.832 32.729 31.823 0.123 0.000 1.192 375 V HN 0.694 nan 8.190 nan 0.000 0.447 376 I N 0.903 121.521 120.570 0.079 0.000 2.163 376 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 376 I C 2.836 178.970 176.117 0.028 0.000 1.085 376 I CA 2.341 63.685 61.300 0.074 0.000 1.347 376 I CB -0.614 37.443 38.000 0.095 0.000 1.044 376 I HN 1.046 nan 8.210 nan 0.000 0.408 377 T N -2.336 112.214 114.554 -0.006 0.000 2.759 377 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 377 T C 1.813 176.447 174.700 -0.109 0.000 1.042 377 T CA 2.005 64.055 62.100 -0.084 0.000 1.140 377 T CB -0.978 67.862 68.868 -0.048 0.000 0.864 377 T HN 0.255 nan 8.240 nan 0.000 0.455 378 T N 1.838 116.373 114.554 -0.030 0.000 2.746 378 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 378 T C 2.235 176.914 174.700 -0.035 0.000 1.039 378 T CA 1.831 63.923 62.100 -0.013 0.000 1.142 378 T CB -0.911 67.993 68.868 0.061 0.000 0.866 378 T HN 0.531 nan 8.240 nan 0.000 0.444 379 T N 2.223 116.775 114.554 -0.003 0.000 2.746 379 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 379 T C 1.943 176.555 174.700 -0.146 0.000 1.039 379 T CA 1.219 63.319 62.100 0.000 0.000 1.142 379 T CB -0.329 68.564 68.868 0.043 0.000 0.866 379 T HN 0.334 nan 8.240 nan 0.000 0.444 380 M N 1.577 120.973 119.600 -0.339 0.000 2.059 380 M HA -0.178 4.301 4.480 -0.002 0.000 0.259 380 M C 2.591 178.263 176.300 -1.047 0.000 1.072 380 M CA 2.292 57.030 55.300 -0.937 0.000 1.117 380 M CB -0.574 31.205 32.600 -1.368 0.000 1.320 380 M HN 0.415 nan 8.290 nan 0.000 0.408 381 T N -2.416 111.773 114.554 -0.610 0.000 2.788 381 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 381 T C 1.368 175.943 174.700 -0.208 0.000 1.044 381 T CA 1.822 63.700 62.100 -0.369 0.000 1.139 381 T CB -0.826 67.966 68.868 -0.127 0.000 0.867 381 T HN 0.588 nan 8.240 nan 0.000 0.454 382 D N 1.388 121.692 120.400 -0.161 0.000 2.117 382 D HA -0.090 4.549 4.640 -0.002 0.000 0.197 382 D C 2.233 178.496 176.300 -0.061 0.000 0.987 382 D CA 1.387 55.348 54.000 -0.065 0.000 0.829 382 D CB -0.441 40.349 40.800 -0.017 0.000 0.961 382 D HN 0.420 nan 8.370 nan 0.000 0.460 383 S N -0.746 114.882 115.700 -0.121 0.000 2.402 383 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 383 S C 1.542 176.159 174.600 0.029 0.000 1.021 383 S CA 0.444 58.622 58.200 -0.036 0.000 0.974 383 S CB -0.360 62.843 63.200 0.005 0.000 0.800 383 S HN 0.288 nan 8.310 nan 0.000 0.484 384 F N 1.683 121.562 119.950 -0.118 0.000 2.234 384 F HA 0.116 4.619 4.527 -0.040 0.000 0.299 384 F C 1.940 177.516 175.800 -0.375 0.000 1.087 384 F CA -0.193 57.617 58.000 -0.316 0.000 1.340 384 F CB -1.191 37.723 39.000 -0.143 0.000 1.031 384 F HN 0.154 nan 8.300 nan 0.000 0.500 385 L N -0.733 120.486 121.223 -0.006 0.000 2.017 385 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 385 L C 2.393 179.239 176.870 -0.040 0.000 1.073 385 L CA 1.783 56.608 54.840 -0.025 0.000 0.745 385 L CB -1.252 40.809 42.059 0.004 0.000 0.894 385 L HN 0.101 nan 8.230 nan 0.000 0.432 386 T N -0.219 114.325 114.554 -0.016 0.000 2.684 386 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 386 T C 1.812 176.473 174.700 -0.064 0.000 1.036 386 T CA 1.465 63.571 62.100 0.011 0.000 1.148 386 T CB -0.656 68.242 68.868 0.049 0.000 0.863 386 T HN 0.580 nan 8.240 nan 0.000 0.436 387 G N 0.867 109.590 108.800 -0.128 0.000 2.469 387 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 387 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 387 G C 1.517 176.366 174.900 -0.084 0.000 1.150 387 G CA 0.811 45.834 45.100 -0.130 0.000 0.763 387 G HN 0.499 nan 8.290 nan 0.000 0.561 388 Q N -0.332 119.349 119.800 -0.197 0.000 2.079 388 Q HA 0.015 4.354 4.340 -0.002 0.000 0.200 388 Q C 2.659 178.664 176.000 0.008 0.000 0.974 388 Q CA 0.994 56.784 55.803 -0.021 0.000 0.840 388 Q CB -0.173 28.534 28.738 -0.052 0.000 0.898 388 Q HN 0.550 nan 8.270 nan 0.000 0.430 389 I N 0.530 121.103 120.570 0.004 0.000 2.252 389 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 389 I C 2.361 178.506 176.117 0.048 0.000 1.102 389 I CA 0.810 62.146 61.300 0.059 0.000 1.385 389 I CB -0.220 37.850 38.000 0.118 0.000 1.064 389 I HN 0.238 nan 8.210 nan 0.000 0.414 390 L N 0.662 121.815 121.223 -0.117 0.000 1.994 390 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 390 L C 2.526 179.352 176.870 -0.074 0.000 1.071 390 L CA 1.594 56.239 54.840 -0.326 0.000 0.745 390 L CB -0.145 41.559 42.059 -0.592 0.000 0.892 390 L HN 0.187 nan 8.230 nan 0.000 0.431 391 L N -0.442 120.784 121.223 0.005 0.000 2.083 391 L HA -0.240 4.099 4.340 -0.002 0.000 0.209 391 L C 2.624 179.545 176.870 0.086 0.000 1.083 391 L CA 1.236 56.126 54.840 0.083 0.000 0.752 391 L CB -0.489 41.653 42.059 0.139 0.000 0.899 391 L HN 0.424 nan 8.230 nan 0.000 0.433 392 Q N 0.350 120.189 119.800 0.066 0.000 2.079 392 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 392 Q C 1.660 177.708 176.000 0.080 0.000 0.974 392 Q CA 1.740 57.580 55.803 0.061 0.000 0.840 392 Q CB -0.066 28.698 28.738 0.043 0.000 0.898 392 Q HN 0.372 nan 8.270 nan 0.000 0.430 393 D N 0.224 120.691 120.400 0.110 0.000 2.117 393 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 393 D C 1.902 178.305 176.300 0.173 0.000 0.987 393 D CA 1.094 55.200 54.000 0.177 0.000 0.829 393 D CB -0.333 40.645 40.800 0.296 0.000 0.961 393 D HN 0.345 nan 8.370 nan 0.000 0.460 394 L N 0.882 122.180 121.223 0.125 0.000 1.994 394 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 394 L C 2.298 179.226 176.870 0.097 0.000 1.071 394 L CA 1.614 56.510 54.840 0.093 0.000 0.745 394 L CB -0.153 41.938 42.059 0.053 0.000 0.892 394 L HN -0.064 nan 8.230 nan 0.000 0.431 395 K N -0.023 120.443 120.400 0.108 0.000 2.147 395 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 395 K C 1.768 178.411 176.600 0.073 0.000 1.049 395 K CA 1.315 57.656 56.287 0.090 0.000 0.936 395 K CB -0.142 32.400 32.500 0.071 0.000 0.722 395 K HN 0.473 nan 8.250 nan 0.000 0.446 396 A N 0.300 123.170 122.820 0.083 0.000 2.119 396 A HA 0.156 4.475 4.320 -0.002 0.000 0.216 396 A C 1.414 179.060 177.584 0.103 0.000 1.152 396 A CA 0.932 53.018 52.037 0.082 0.000 0.708 396 A CB -0.464 18.584 19.000 0.080 0.000 0.805 396 A HN 0.587 nan 8.150 nan 0.000 0.460 397 G N -1.989 106.879 108.800 0.114 0.000 2.165 397 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.226 397 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.226 397 G C 0.384 175.370 174.900 0.143 0.000 1.035 397 G CA 0.714 45.876 45.100 0.102 0.000 0.744 397 G HN 0.671 nan 8.290 nan 0.000 0.501 398 H N -0.608 118.501 119.070 0.066 0.000 2.553 398 H HA 0.519 5.072 4.556 -0.006 0.000 0.265 398 H C 1.472 176.854 175.328 0.090 0.000 0.964 398 H CA 0.732 56.824 56.048 0.074 0.000 1.156 398 H CB 0.133 29.945 29.762 0.083 0.000 1.411 398 H HN 0.493 nan 8.280 nan 0.000 0.558 399 L N 0.322 121.593 121.223 0.080 0.000 2.331 399 L HA 0.416 4.756 4.340 -0.002 0.000 0.268 399 L C -1.827 175.094 176.870 0.086 0.000 1.015 399 L CA -2.480 52.410 54.840 0.083 0.000 0.807 399 L CB 0.861 43.022 42.059 0.170 0.000 1.293 399 L HN -0.015 nan 8.230 nan 0.000 0.451 400 P HA -0.065 nan 4.420 nan 0.000 0.263 400 P C -0.594 176.810 177.300 0.173 0.000 1.168 400 P CA 0.296 63.467 63.100 0.119 0.000 0.759 400 P CB 0.468 32.225 31.700 0.096 0.000 0.782 401 S N 2.312 118.071 115.700 0.099 0.000 2.586 401 S HA 0.570 5.039 4.470 -0.002 0.000 0.274 401 S C 0.694 175.359 174.600 0.109 0.000 1.281 401 S CA 0.454 58.704 58.200 0.085 0.000 1.035 401 S CB -0.197 63.032 63.200 0.047 0.000 0.962 401 S HN 0.878 nan 8.310 nan 0.000 0.512 402 G N 4.366 113.228 108.800 0.104 0.000 2.633 402 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.263 402 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.263 402 G C -2.707 172.310 174.900 0.195 0.000 1.310 402 G CA -0.573 44.592 45.100 0.108 0.000 0.914 402 G HN 0.751 nan 8.290 nan 0.000 0.569 403 P HA 0.172 nan 4.420 nan 0.000 0.264 403 P C 0.065 177.322 177.300 -0.070 0.000 1.173 403 P CA 0.762 63.891 63.100 0.048 0.000 0.761 403 P CB 0.288 31.988 31.700 -0.001 0.000 0.794 404 R N 3.949 124.343 120.500 -0.177 0.000 2.535 404 R HA 0.214 4.553 4.340 -0.002 0.000 0.274 404 R C -2.081 174.066 176.300 -0.255 0.000 1.090 404 R CA -1.511 54.371 56.100 -0.362 0.000 0.930 404 R CB 1.920 31.750 30.300 -0.782 0.000 1.223 404 R HN 0.293 nan 8.270 nan 0.000 0.441 405 P HA -0.008 nan 4.420 nan 0.000 0.227 405 P C 0.816 177.976 177.300 -0.233 0.000 1.161 405 P CA 1.164 64.157 63.100 -0.177 0.000 0.788 405 P CB 0.612 32.246 31.700 -0.109 0.000 0.822 406 G N 1.128 109.640 108.800 -0.481 0.000 2.547 406 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.271 406 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.271 406 G C 1.194 175.860 174.900 -0.391 0.000 1.209 406 G CA 1.133 45.794 45.100 -0.732 0.000 0.959 406 G HN 0.403 nan 8.290 nan 0.000 0.563 407 S N 0.245 115.883 115.700 -0.104 0.000 2.419 407 S HA 0.163 4.632 4.470 -0.002 0.000 0.233 407 S C 2.689 177.271 174.600 -0.029 0.000 1.016 407 S CA 2.160 60.357 58.200 -0.005 0.000 0.974 407 S CB -0.624 62.600 63.200 0.040 0.000 0.786 407 S HN 2.150 nan 8.310 nan 0.000 0.492 408 A N 1.411 124.215 122.820 -0.027 0.000 1.917 408 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 408 A C 1.959 179.553 177.584 0.016 0.000 1.182 408 A CA 1.731 53.765 52.037 -0.004 0.000 0.633 408 A CB -1.067 17.931 19.000 -0.004 0.000 0.819 408 A HN 0.659 nan 8.150 nan 0.000 0.448 409 F N 0.382 120.261 119.950 -0.120 0.000 2.149 409 F HA -0.040 4.486 4.527 -0.002 0.000 0.294 409 F C 1.909 177.656 175.800 -0.088 0.000 1.095 409 F CA 1.187 59.123 58.000 -0.108 0.000 1.276 409 F CB -0.044 38.874 39.000 -0.137 0.000 1.023 409 F HN 0.114 nan 8.300 nan 0.000 0.480 410 I N 0.738 121.238 120.570 -0.117 0.000 2.315 410 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 410 I C 2.107 178.098 176.117 -0.211 0.000 1.117 410 I CA 1.134 62.315 61.300 -0.198 0.000 1.404 410 I CB -1.242 36.764 38.000 0.009 0.000 1.071 410 I HN 0.153 nan 8.210 nan 0.000 0.419 411 K N 1.106 121.417 120.400 -0.149 0.000 2.148 411 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 411 K C 2.143 178.665 176.600 -0.130 0.000 1.050 411 K CA 1.228 57.451 56.287 -0.108 0.000 0.942 411 K CB -0.398 32.073 32.500 -0.049 0.000 0.724 411 K HN 0.282 nan 8.250 nan 0.000 0.446 412 A N 1.258 123.970 122.820 -0.180 0.000 1.972 412 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 412 A C 2.266 179.714 177.584 -0.227 0.000 1.169 412 A CA 1.053 52.979 52.037 -0.184 0.000 0.635 412 A CB -0.449 18.438 19.000 -0.188 0.000 0.810 412 A HN 0.158 nan 8.150 nan 0.000 0.446 413 L N -0.889 120.136 121.223 -0.330 0.000 2.068 413 L HA -0.077 4.262 4.340 -0.002 0.000 0.204 413 L C 2.505 179.276 176.870 -0.165 0.000 1.076 413 L CA 0.793 55.462 54.840 -0.285 0.000 0.753 413 L CB -0.499 41.343 42.059 -0.362 0.000 0.910 413 L HN 0.350 nan 8.230 nan 0.000 0.439 414 L N -0.466 120.675 121.223 -0.137 0.000 2.083 414 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 414 L C 2.223 179.065 176.870 -0.046 0.000 1.083 414 L CA 0.990 55.792 54.840 -0.064 0.000 0.752 414 L CB -0.662 41.386 42.059 -0.019 0.000 0.899 414 L HN 0.269 nan 8.230 nan 0.000 0.433 415 D N -0.519 119.840 120.400 -0.068 0.000 2.104 415 D HA -0.206 4.433 4.640 -0.002 0.000 0.194 415 D C 2.384 178.640 176.300 -0.074 0.000 0.994 415 D CA 1.704 55.659 54.000 -0.074 0.000 0.830 415 D CB -0.086 40.663 40.800 -0.086 0.000 0.959 415 D HN 0.117 nan 8.370 nan 0.000 0.452 416 S N -0.436 115.215 115.700 -0.081 0.000 2.402 416 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 416 S C 1.767 176.334 174.600 -0.056 0.000 1.021 416 S CA 0.705 58.863 58.200 -0.071 0.000 0.974 416 S CB 0.066 63.218 63.200 -0.080 0.000 0.800 416 S HN 0.114 nan 8.310 nan 0.000 0.484 417 R N -0.218 120.251 120.500 -0.051 0.000 2.299 417 R HA 0.179 4.518 4.340 -0.002 0.000 0.197 417 R C 1.505 177.798 176.300 -0.013 0.000 0.971 417 R CA 0.586 56.666 56.100 -0.033 0.000 1.030 417 R CB -0.102 30.177 30.300 -0.034 0.000 0.932 417 R HN 0.501 nan 8.270 nan 0.000 0.477 418 G N 0.461 109.255 108.800 -0.011 0.000 2.136 418 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 418 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 418 G C -0.069 174.871 174.900 0.066 0.000 0.989 418 G CA -0.044 45.063 45.100 0.013 0.000 0.682 418 G HN 0.138 nan 8.290 nan 0.000 0.522 419 V N 0.645 120.602 119.914 0.073 0.000 2.383 419 V HA 0.557 4.676 4.120 -0.002 0.000 0.275 419 V C 0.086 176.323 176.094 0.238 0.000 1.036 419 V CA -0.621 61.759 62.300 0.132 0.000 0.889 419 V CB 1.236 33.108 31.823 0.082 0.000 0.985 419 V HN 0.355 nan 8.190 nan 0.000 0.459 420 W N 9.850 131.197 121.300 0.078 0.000 2.299 420 W HA 0.569 5.227 4.660 -0.002 0.000 0.319 420 W C -2.682 173.981 176.519 0.241 0.000 1.008 420 W CA -3.401 54.012 57.345 0.114 0.000 1.384 420 W CB 0.944 30.424 29.460 0.034 0.000 1.220 420 W HN 0.386 nan 8.180 nan 0.000 0.402 421 P HA 0.057 nan 4.420 nan 0.000 0.272 421 P C -0.665 176.756 177.300 0.202 0.000 1.223 421 P CA -0.148 63.127 63.100 0.292 0.000 0.784 421 P CB 0.949 32.885 31.700 0.394 0.000 0.923 422 V N 2.483 122.403 119.914 0.009 0.000 2.368 422 V HA 0.156 4.275 4.120 -0.002 0.000 0.266 422 V C 0.882 177.023 176.094 0.079 0.000 1.045 422 V CA -0.054 62.211 62.300 -0.057 0.000 0.899 422 V CB 0.318 32.077 31.823 -0.107 0.000 1.006 422 V HN 0.712 nan 8.190 nan 0.000 0.470 423 S N 4.568 120.354 115.700 0.143 0.000 2.634 423 S HA 0.292 4.761 4.470 -0.002 0.000 0.261 423 S C 0.908 175.727 174.600 0.366 0.000 1.271 423 S CA -0.203 58.103 58.200 0.176 0.000 0.985 423 S CB 0.513 63.801 63.200 0.148 0.000 0.968 423 S HN 0.494 nan 8.310 nan 0.000 0.568 424 F N 1.649 121.752 119.950 0.255 0.000 2.171 424 F HA -0.070 4.458 4.527 0.001 0.000 0.300 424 F C 2.824 178.723 175.800 0.165 0.000 1.090 424 F CA 1.889 60.018 58.000 0.215 0.000 1.293 424 F CB -0.646 38.439 39.000 0.142 0.000 1.013 424 F HN 0.765 nan 8.300 nan 0.000 0.486 425 S N -0.638 115.188 115.700 0.209 0.000 2.402 425 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 425 S C 1.775 176.367 174.600 -0.012 0.000 1.021 425 S CA 1.389 59.639 58.200 0.082 0.000 0.974 425 S CB -0.660 62.603 63.200 0.106 0.000 0.800 425 S HN 0.374 nan 8.310 nan 0.000 0.484 426 D N 1.162 121.585 120.400 0.038 0.000 2.097 426 D HA -0.117 4.522 4.640 -0.002 0.000 0.195 426 D C 1.621 177.873 176.300 -0.080 0.000 0.989 426 D CA 1.305 55.303 54.000 -0.003 0.000 0.827 426 D CB -0.700 40.112 40.800 0.019 0.000 0.966 426 D HN 0.697 nan 8.370 nan 0.000 0.456 427 W N 2.294 123.444 121.300 -0.250 0.000 2.342 427 W HA -0.180 4.481 4.660 0.001 0.000 0.297 427 W C 1.454 177.735 176.519 -0.396 0.000 1.213 427 W CA 1.045 58.156 57.345 -0.389 0.000 1.251 427 W CB 0.018 29.088 29.460 -0.650 0.000 1.136 427 W HN -0.030 nan 8.180 nan 0.000 0.526 428 E N 0.888 120.614 120.200 -0.790 0.000 2.160 428 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 428 E C 1.989 178.250 176.600 -0.565 0.000 0.991 428 E CA 1.526 57.465 56.400 -0.769 0.000 0.810 428 E CB -0.347 29.130 29.700 -0.372 0.000 0.742 428 E HN 0.473 nan 8.360 nan 0.000 0.466 429 K N 0.499 120.672 120.400 -0.379 0.000 2.026 429 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 429 K C 2.240 178.656 176.600 -0.306 0.000 1.048 429 K CA 0.831 56.961 56.287 -0.261 0.000 0.929 429 K CB -0.210 32.200 32.500 -0.150 0.000 0.713 429 K HN 0.011 nan 8.250 nan 0.000 0.439 430 L N 1.957 122.961 121.223 -0.365 0.000 2.056 430 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 430 L C 1.848 178.421 176.870 -0.496 0.000 1.078 430 L CA 1.907 56.556 54.840 -0.319 0.000 0.749 430 L CB -0.610 41.352 42.059 -0.162 0.000 0.901 430 L HN 0.130 nan 8.230 nan 0.000 0.433 431 D N -0.439 119.369 120.400 -0.986 0.000 2.116 431 D HA -0.231 4.408 4.640 -0.002 0.000 0.193 431 D C 2.123 178.146 176.300 -0.461 0.000 0.998 431 D CA 1.690 55.105 54.000 -0.977 0.000 0.836 431 D CB -0.073 39.926 40.800 -1.335 0.000 0.951 431 D HN 0.427 nan 8.370 nan 0.000 0.449 432 A N -0.070 122.508 122.820 -0.404 0.000 1.902 432 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 432 A C 2.180 179.656 177.584 -0.180 0.000 1.181 432 A CA 2.035 53.927 52.037 -0.242 0.000 0.623 432 A CB -0.820 18.059 19.000 -0.203 0.000 0.818 432 A HN 0.321 nan 8.150 nan 0.000 0.443 433 E N 0.340 120.430 120.200 -0.183 0.000 2.072 433 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 433 E C 1.888 178.424 176.600 -0.107 0.000 0.985 433 E CA 1.770 58.095 56.400 -0.126 0.000 0.801 433 E CB -0.294 29.339 29.700 -0.112 0.000 0.750 433 E HN 0.708 nan 8.360 nan 0.000 0.452 434 E N -0.477 119.648 120.200 -0.124 0.000 2.077 434 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 434 E C 2.154 178.709 176.600 -0.075 0.000 0.989 434 E CA 1.411 57.763 56.400 -0.081 0.000 0.800 434 E CB -0.011 29.655 29.700 -0.057 0.000 0.746 434 E HN 0.149 nan 8.360 nan 0.000 0.452 435 V N 0.925 120.781 119.914 -0.097 0.000 2.307 435 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 435 V C 2.279 178.332 176.094 -0.068 0.000 1.045 435 V CA 1.802 64.054 62.300 -0.079 0.000 1.024 435 V CB -0.359 31.409 31.823 -0.091 0.000 0.651 435 V HN 0.192 nan 8.190 nan 0.000 0.449 436 S N -0.307 115.348 115.700 -0.075 0.000 2.382 436 S HA -0.183 4.286 4.470 -0.002 0.000 0.228 436 S C 2.020 176.590 174.600 -0.051 0.000 1.027 436 S CA 1.346 59.510 58.200 -0.061 0.000 0.991 436 S CB -0.332 62.830 63.200 -0.063 0.000 0.823 436 S HN 0.539 nan 8.310 nan 0.000 0.469 437 R N 0.545 121.015 120.500 -0.051 0.000 2.241 437 R HA -0.021 4.318 4.340 -0.002 0.000 0.224 437 R C 2.342 178.618 176.300 -0.039 0.000 1.101 437 R CA 0.974 57.049 56.100 -0.042 0.000 0.995 437 R CB -0.444 29.832 30.300 -0.040 0.000 0.870 437 R HN 0.452 nan 8.270 nan 0.000 0.463 438 G N 0.192 108.967 108.800 -0.042 0.000 2.623 438 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.214 438 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.214 438 G C 1.217 176.095 174.900 -0.037 0.000 1.138 438 G CA -0.178 44.898 45.100 -0.040 0.000 0.794 438 G HN 0.131 nan 8.290 nan 0.000 0.535 439 Q N 0.912 120.690 119.800 -0.038 0.000 2.045 439 Q HA -0.147 4.192 4.340 -0.002 0.000 0.206 439 Q C 2.974 178.956 176.000 -0.031 0.000 0.991 439 Q CA 1.699 57.481 55.803 -0.035 0.000 0.851 439 Q CB -0.670 28.047 28.738 -0.036 0.000 0.911 439 Q HN 0.442 nan 8.270 nan 0.000 0.418 440 A N 1.299 124.102 122.820 -0.029 0.000 1.858 440 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 440 A C 2.300 179.870 177.584 -0.025 0.000 1.190 440 A CA 2.247 54.269 52.037 -0.025 0.000 0.617 440 A CB -0.706 18.280 19.000 -0.023 0.000 0.827 440 A HN 0.498 nan 8.150 nan 0.000 0.443 441 S N -1.462 114.222 115.700 -0.027 0.000 2.555 441 S HA 0.312 4.781 4.470 -0.002 0.000 0.230 441 S C 1.387 175.970 174.600 -0.029 0.000 0.978 441 S CA 1.046 59.230 58.200 -0.027 0.000 0.934 441 S CB -0.595 62.587 63.200 -0.030 0.000 0.766 441 S HN 2.030 nan 8.310 nan 0.000 0.533 442 G N 0.816 109.598 108.800 -0.030 0.000 2.160 442 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 442 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 442 G C -0.185 174.694 174.900 -0.035 0.000 1.022 442 G CA 0.238 45.320 45.100 -0.031 0.000 0.741 442 G HN 0.608 nan 8.290 nan 0.000 0.508 443 K N -0.613 119.765 120.400 -0.037 0.000 2.258 443 K HA 0.558 4.877 4.320 -0.002 0.000 0.236 443 K C -1.602 174.974 176.600 -0.040 0.000 1.008 443 K CA -2.006 54.257 56.287 -0.040 0.000 0.869 443 K CB 1.875 34.350 32.500 -0.042 0.000 1.171 443 K HN -0.116 nan 8.250 nan 0.000 0.447 444 P HA -0.128 nan 4.420 nan 0.000 0.219 444 P C -0.670 176.606 177.300 -0.039 0.000 1.150 444 P CA 1.122 64.198 63.100 -0.040 0.000 0.814 444 P CB 0.233 31.910 31.700 -0.039 0.000 0.787 445 R N -2.772 117.705 120.500 -0.037 0.000 2.741 445 R HA 0.552 4.891 4.340 -0.002 0.000 0.276 445 R C -1.656 174.623 176.300 -0.035 0.000 1.028 445 R CA -0.851 55.228 56.100 -0.036 0.000 0.865 445 R CB 0.499 30.785 30.300 -0.024 0.000 1.268 445 R HN -0.365 nan 8.270 nan 0.000 0.475 446 E N 1.609 121.789 120.200 -0.033 0.000 2.255 446 E HA 0.276 4.625 4.350 -0.002 0.000 0.245 446 E C -1.241 175.347 176.600 -0.020 0.000 0.909 446 E CA -0.581 55.800 56.400 -0.032 0.000 0.747 446 E CB 1.141 30.820 29.700 -0.034 0.000 1.215 446 E HN 0.421 nan 8.360 nan 0.000 0.424 447 K N 3.096 123.490 120.400 -0.011 0.000 2.489 447 K HA 0.062 4.381 4.320 -0.002 0.000 0.278 447 K C -0.076 176.533 176.600 0.015 0.000 1.000 447 K CA -0.229 56.066 56.287 0.015 0.000 1.012 447 K CB 0.527 33.044 32.500 0.028 0.000 0.903 447 K HN 0.408 nan 8.250 nan 0.000 0.485 448 L N 4.803 126.045 121.223 0.032 0.000 2.319 448 L HA 0.069 4.408 4.340 -0.002 0.000 0.280 448 L C 1.147 178.042 176.870 0.042 0.000 1.099 448 L CA 0.576 55.432 54.840 0.025 0.000 0.828 448 L CB 0.819 42.892 42.059 0.023 0.000 1.150 448 L HN 0.713 nan 8.230 nan 0.000 0.442 449 L N 1.364 122.603 121.223 0.028 0.000 2.470 449 L HA 0.130 4.469 4.340 -0.002 0.000 0.219 449 L C 0.358 177.244 176.870 0.027 0.000 1.071 449 L CA 0.012 54.871 54.840 0.033 0.000 0.850 449 L CB 0.121 42.188 42.059 0.014 0.000 1.040 449 L HN 0.561 nan 8.230 nan 0.000 0.475 450 D N 1.002 121.413 120.400 0.020 0.000 2.325 450 D HA 0.114 4.753 4.640 -0.002 0.000 0.251 450 D C -1.665 174.643 176.300 0.013 0.000 1.196 450 D CA -1.839 52.171 54.000 0.016 0.000 0.866 450 D CB 1.585 42.393 40.800 0.013 0.000 1.101 450 D HN -0.158 nan 8.370 nan 0.000 0.476 451 P HA -0.197 nan 4.420 nan 0.000 0.216 451 P C 1.082 178.381 177.300 -0.001 0.000 1.153 451 P CA 1.085 64.187 63.100 0.003 0.000 0.858 451 P CB 0.287 31.987 31.700 -0.000 0.000 0.789 452 Q N -0.521 119.283 119.800 0.005 0.000 2.079 452 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 452 Q C 2.154 178.157 176.000 0.005 0.000 0.974 452 Q CA 1.558 57.366 55.803 0.008 0.000 0.840 452 Q CB -0.860 27.887 28.738 0.015 0.000 0.898 452 Q HN 0.363 nan 8.270 nan 0.000 0.430 453 E N -0.768 119.434 120.200 0.004 0.000 2.150 453 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 453 E C 1.728 178.323 176.600 -0.009 0.000 0.985 453 E CA 0.892 57.292 56.400 0.000 0.000 0.814 453 E CB 0.019 29.720 29.700 0.002 0.000 0.752 453 E HN 0.370 nan 8.360 nan 0.000 0.466 454 M N 0.245 119.840 119.600 -0.009 0.000 2.117 454 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 454 M C 2.370 178.637 176.300 -0.054 0.000 1.065 454 M CA 1.247 56.535 55.300 -0.020 0.000 1.114 454 M CB -0.295 32.304 32.600 -0.001 0.000 1.361 454 M HN 0.158 nan 8.290 nan 0.000 0.408 455 L N -0.068 121.120 121.223 -0.057 0.000 2.042 455 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 455 L C 2.734 179.579 176.870 -0.042 0.000 1.076 455 L CA 1.489 56.277 54.840 -0.087 0.000 0.749 455 L CB -0.573 41.463 42.059 -0.038 0.000 0.893 455 L HN 0.296 nan 8.230 nan 0.000 0.432 456 R N -0.032 120.461 120.500 -0.012 0.000 2.070 456 R HA -0.147 4.192 4.340 -0.002 0.000 0.233 456 R C 2.231 178.524 176.300 -0.012 0.000 1.137 456 R CA 1.235 57.337 56.100 0.005 0.000 0.945 456 R CB -0.571 29.735 30.300 0.010 0.000 0.845 456 R HN 0.297 nan 8.270 nan 0.000 0.430 457 L N 0.907 122.112 121.223 -0.030 0.000 2.265 457 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 457 L C 1.991 178.821 176.870 -0.067 0.000 1.117 457 L CA 0.776 55.589 54.840 -0.046 0.000 0.782 457 L CB -0.242 41.787 42.059 -0.050 0.000 0.914 457 L HN 0.212 nan 8.230 nan 0.000 0.441 458 L N -0.542 120.628 121.223 -0.089 0.000 2.599 458 L HA 0.117 4.456 4.340 -0.002 0.000 0.230 458 L C 1.439 178.278 176.870 -0.051 0.000 1.141 458 L CA 0.578 55.340 54.840 -0.129 0.000 0.877 458 L CB -0.232 41.659 42.059 -0.280 0.000 1.009 458 L HN 0.451 nan 8.230 nan 0.000 0.447 459 G N -1.022 107.780 108.800 0.003 0.000 2.141 459 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.231 459 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.231 459 G C 0.181 175.122 174.900 0.069 0.000 0.984 459 G CA -0.293 44.848 45.100 0.068 0.000 0.660 459 G HN 0.462 nan 8.290 nan 0.000 0.525 460 H N 0.000 118.905 119.070 -0.274 0.000 2.539 460 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 460 H CA 0.000 55.803 56.048 -0.408 0.000 1.023 460 H CB 0.000 29.379 29.762 -0.639 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496