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 1qk1_1_C DATA FIRST_RESID 1 DATA SEQUENCE AASERRRLYP PSAEYPDLRK HNNCMASHLT PAVYARLCDK TTPTGWTLDQ DATA SEQUENCE CIQTGVDNPG HPFIKTVGMV AGDEETYEVF ADLFDPVIQE RHNGYDPRTM DATA SEQUENCE KHTTDLDASK IRSGYFDERY VLSSRVRTGR SIRGLSLPPA CTRAERREVE DATA SEQUENCE RVVVDALSGL KGDLAGRYYR LSEMTEAEQQ QLIDDHFLFD KPVSPLLTAA DATA SEQUENCE GMARDWPDAR GIWHNNEKSF LIWVNEEDHT RVISMEKGGN MKRVFERFCR DATA SEQUENCE GLKEVERLIQ ERGWEFMWNE RLGYILTCPS NLGTGLRAGV HIKLPLLSKD DATA SEQUENCE SRFPKILENL RLQKRGTGGV DTAATGGVFD ISNLDRLGKS EVELVQLVID DATA SEQUENCE GVNYLIDCER RLERGQDIRI PTPVIHTKH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 1.492 124.314 122.820 0.004 0.000 2.537 2 A HA 0.484 4.804 4.320 -0.000 0.000 0.260 2 A C 0.672 178.257 177.584 0.001 0.000 1.082 2 A CA 1.129 53.168 52.037 0.003 0.000 0.765 2 A CB -0.624 18.378 19.000 0.004 0.000 1.019 2 A HN 1.592 nan 8.150 nan 0.000 0.507 3 S N 1.431 117.131 115.700 -0.000 0.000 2.605 3 S HA 0.280 4.750 4.470 -0.000 0.000 0.142 3 S C -0.211 174.386 174.600 -0.005 0.000 1.452 3 S CA -0.544 57.654 58.200 -0.004 0.000 1.240 3 S CB 0.271 63.468 63.200 -0.006 0.000 1.538 3 S HN 0.646 nan 8.310 nan 0.000 0.394 4 E N 1.401 121.599 120.200 -0.003 0.000 2.501 4 E HA 0.011 4.361 4.350 -0.000 0.000 0.203 4 E C 1.882 178.478 176.600 -0.007 0.000 1.072 4 E CA 0.429 56.827 56.400 -0.004 0.000 0.885 4 E CB -0.077 29.622 29.700 -0.001 0.000 0.813 4 E HN 0.417 nan 8.360 nan 0.000 0.556 5 R N 0.289 120.784 120.500 -0.009 0.000 2.140 5 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 5 R C 0.666 176.955 176.300 -0.017 0.000 1.059 5 R CA 0.308 56.401 56.100 -0.011 0.000 1.000 5 R CB 0.182 30.476 30.300 -0.010 0.000 0.910 5 R HN 0.113 nan 8.270 nan 0.000 0.455 6 R N 1.477 121.964 120.500 -0.020 0.000 2.707 6 R HA 0.174 4.514 4.340 -0.000 0.000 0.270 6 R C 0.411 176.688 176.300 -0.037 0.000 1.083 6 R CA -0.164 55.917 56.100 -0.032 0.000 1.182 6 R CB 0.579 30.859 30.300 -0.033 0.000 1.084 6 R HN -0.060 nan 8.270 nan 0.000 0.528 7 R N 1.075 121.540 120.500 -0.058 0.000 2.720 7 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 7 R C 0.021 176.269 176.300 -0.087 0.000 0.991 7 R CA -0.917 55.145 56.100 -0.063 0.000 1.010 7 R CB 0.918 31.176 30.300 -0.070 0.000 1.141 7 R HN 0.391 nan 8.270 nan 0.000 0.494 8 L N 1.442 122.633 121.223 -0.053 0.000 2.360 8 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 8 L C -0.276 176.583 176.870 -0.019 0.000 1.057 8 L CA -0.933 53.892 54.840 -0.026 0.000 0.803 8 L CB 0.481 42.558 42.059 0.029 0.000 1.207 8 L HN 0.364 nan 8.230 nan 0.000 0.445 9 Y N 3.032 123.345 120.300 0.022 0.000 2.632 9 Y HA 0.035 4.585 4.550 -0.000 0.000 0.329 9 Y C -1.510 174.412 175.900 0.037 0.000 1.174 9 Y CA -1.254 56.863 58.100 0.027 0.000 1.469 9 Y CB -0.225 38.253 38.460 0.031 0.000 1.242 9 Y HN 0.325 nan 8.280 nan 0.000 0.540 10 P HA 0.055 nan 4.420 nan 0.000 0.272 10 P C -2.283 175.115 177.300 0.162 0.000 1.230 10 P CA -1.330 61.850 63.100 0.134 0.000 0.788 10 P CB 0.840 32.595 31.700 0.092 0.000 0.949 11 P HA -0.195 nan 4.420 nan 0.000 0.217 11 P C 1.696 179.155 177.300 0.265 0.000 1.158 11 P CA 1.903 65.148 63.100 0.241 0.000 0.887 11 P CB -0.323 31.503 31.700 0.209 0.000 0.792 12 S N -0.842 114.944 115.700 0.143 0.000 2.440 12 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 12 S C 1.958 176.594 174.600 0.059 0.000 1.010 12 S CA 1.190 59.422 58.200 0.053 0.000 0.972 12 S CB -0.930 62.255 63.200 -0.025 0.000 0.774 12 S HN 0.198 nan 8.310 nan 0.000 0.501 13 A N 1.153 124.026 122.820 0.087 0.000 2.067 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 13 A C 1.877 179.449 177.584 -0.019 0.000 1.158 13 A CA 0.895 52.963 52.037 0.051 0.000 0.661 13 A CB -0.103 18.976 19.000 0.132 0.000 0.801 13 A HN 0.332 nan 8.150 nan 0.000 0.452 14 E N -1.761 118.458 120.200 0.032 0.000 2.476 14 E HA 0.063 4.413 4.350 -0.000 0.000 0.199 14 E C -0.588 175.928 176.600 -0.140 0.000 1.021 14 E CA -0.389 56.007 56.400 -0.007 0.000 0.907 14 E CB -0.084 29.695 29.700 0.131 0.000 0.974 14 E HN 0.644 nan 8.360 nan 0.000 0.489 15 Y N 4.285 124.360 120.300 -0.375 0.000 2.717 15 Y HA -0.009 4.541 4.550 0.000 0.000 0.330 15 Y C -1.764 173.887 175.900 -0.415 0.000 1.217 15 Y CA -1.625 56.086 58.100 -0.648 0.000 1.506 15 Y CB 0.367 38.561 38.460 -0.443 0.000 1.268 15 Y HN -0.032 nan 8.280 nan 0.000 0.561 16 P HA 0.042 nan 4.420 nan 0.000 0.277 16 P C -1.151 175.891 177.300 -0.431 0.000 1.240 16 P CA -0.377 62.403 63.100 -0.534 0.000 0.798 16 P CB 0.945 32.310 31.700 -0.558 0.000 0.979 17 D N 2.124 122.371 120.400 -0.255 0.000 2.393 17 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 17 D C 0.284 176.444 176.300 -0.232 0.000 1.192 17 D CA -0.137 53.770 54.000 -0.153 0.000 0.882 17 D CB -0.241 40.517 40.800 -0.070 0.000 1.038 17 D HN 0.236 nan 8.370 nan 0.000 0.499 18 L N 3.866 124.929 121.223 -0.266 0.000 2.872 18 L HA 0.304 4.644 4.340 -0.000 0.000 0.245 18 L C 2.043 178.899 176.870 -0.024 0.000 1.211 18 L CA -0.343 54.275 54.840 -0.370 0.000 1.013 18 L CB 0.189 41.979 42.059 -0.449 0.000 1.326 18 L HN 0.159 nan 8.230 nan 0.000 0.525 19 R N 0.742 121.259 120.500 0.029 0.000 2.152 19 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 19 R C 1.233 177.572 176.300 0.066 0.000 1.117 19 R CA 1.140 57.265 56.100 0.042 0.000 0.981 19 R CB -0.005 30.307 30.300 0.021 0.000 0.870 19 R HN 0.310 nan 8.270 nan 0.000 0.451 20 K N -0.384 120.091 120.400 0.125 0.000 2.399 20 K HA 0.103 4.422 4.320 -0.000 0.000 0.204 20 K C -0.539 176.055 176.600 -0.010 0.000 1.023 20 K CA -0.147 56.159 56.287 0.032 0.000 1.127 20 K CB 0.548 33.031 32.500 -0.030 0.000 0.856 20 K HN 0.149 nan 8.250 nan 0.000 0.514 21 H N 0.418 119.454 119.070 -0.056 0.000 2.505 21 H HA 0.196 4.752 4.556 -0.000 0.000 0.351 21 H C -0.314 174.987 175.328 -0.046 0.000 1.151 21 H CA -0.266 55.749 56.048 -0.054 0.000 1.339 21 H CB 0.834 30.558 29.762 -0.063 0.000 1.483 21 H HN -0.089 nan 8.280 nan 0.000 0.558 22 N N 1.866 120.590 118.700 0.040 0.000 2.725 22 N HA 0.122 4.862 4.740 -0.000 0.000 0.248 22 N C -1.905 173.625 175.510 0.034 0.000 1.402 22 N CA -0.667 52.398 53.050 0.025 0.000 0.766 22 N CB -0.016 38.471 38.487 -0.001 0.000 1.223 22 N HN 0.783 nan 8.380 nan 0.000 0.515 23 N N -0.498 118.230 118.700 0.046 0.000 2.591 23 N HA 0.273 5.013 4.740 -0.000 0.000 0.263 23 N C 0.172 175.706 175.510 0.041 0.000 1.308 23 N CA -0.754 52.321 53.050 0.042 0.000 0.837 23 N CB 0.444 38.960 38.487 0.049 0.000 1.548 23 N HN -0.001 nan 8.380 nan 0.000 0.493 24 C N -0.405 118.928 119.300 0.055 0.000 2.401 24 C HA -0.113 4.347 4.460 -0.000 0.000 0.276 24 C C 2.586 177.656 174.990 0.134 0.000 1.233 24 C CA 0.742 59.829 59.018 0.115 0.000 1.753 24 C CB -1.047 26.758 27.740 0.108 0.000 2.029 24 C HN 0.774 nan 8.230 nan 0.000 0.478 25 M N 1.641 121.266 119.600 0.040 0.000 2.065 25 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 25 M C 2.376 178.668 176.300 -0.013 0.000 1.069 25 M CA 2.567 57.861 55.300 -0.011 0.000 1.110 25 M CB -1.014 31.544 32.600 -0.071 0.000 1.328 25 M HN 0.357 nan 8.290 nan 0.000 0.405 26 A N -0.769 122.032 122.820 -0.032 0.000 1.972 26 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 26 A C 2.158 179.702 177.584 -0.067 0.000 1.169 26 A CA 2.008 54.004 52.037 -0.067 0.000 0.635 26 A CB -0.843 18.134 19.000 -0.039 0.000 0.810 26 A HN 0.641 nan 8.150 nan 0.000 0.446 27 S N -1.133 114.511 115.700 -0.094 0.000 2.515 27 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 27 S C 1.294 175.608 174.600 -0.477 0.000 0.987 27 S CA 0.735 58.777 58.200 -0.263 0.000 0.936 27 S CB -0.276 62.724 63.200 -0.332 0.000 0.766 27 S HN 0.758 nan 8.310 nan 0.000 0.528 28 H N -1.047 118.024 119.070 0.003 0.000 3.170 28 H HA 0.310 4.866 4.556 -0.000 0.000 0.264 28 H C -0.086 175.261 175.328 0.031 0.000 1.113 28 H CA -0.399 55.658 56.048 0.016 0.000 1.194 28 H CB 0.211 29.979 29.762 0.010 0.000 1.553 28 H HN 0.223 nan 8.280 nan 0.000 0.538 29 L N 3.282 124.563 121.223 0.097 0.000 2.367 29 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 29 L C 0.556 177.531 176.870 0.176 0.000 1.129 29 L CA 0.251 55.161 54.840 0.116 0.000 0.839 29 L CB 0.814 42.886 42.059 0.022 0.000 1.133 29 L HN 0.190 nan 8.230 nan 0.000 0.453 30 T N 1.390 116.080 114.554 0.226 0.000 2.901 30 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 30 T C -2.244 172.565 174.700 0.182 0.000 1.084 30 T CA -1.645 60.563 62.100 0.179 0.000 1.008 30 T CB 1.591 70.516 68.868 0.094 0.000 1.170 30 T HN 0.326 nan 8.240 nan 0.000 0.509 31 P HA -0.020 nan 4.420 nan 0.000 0.216 31 P C 1.670 178.990 177.300 0.034 0.000 1.150 31 P CA 1.645 64.623 63.100 -0.205 0.000 0.837 31 P CB -0.235 31.267 31.700 -0.330 0.000 0.786 32 A N -0.730 122.113 122.820 0.037 0.000 1.877 32 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 32 A C 2.328 179.971 177.584 0.099 0.000 1.186 32 A CA 1.862 53.934 52.037 0.058 0.000 0.620 32 A CB -1.665 17.360 19.000 0.041 0.000 0.822 32 A HN 0.027 nan 8.150 nan 0.000 0.443 33 V N -1.626 118.367 119.914 0.132 0.000 2.358 33 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 33 V C 2.328 178.522 176.094 0.167 0.000 1.047 33 V CA 2.002 64.387 62.300 0.142 0.000 1.035 33 V CB -0.996 30.917 31.823 0.151 0.000 0.658 33 V HN 0.684 nan 8.190 nan 0.000 0.452 34 Y N 1.392 121.770 120.300 0.130 0.000 2.128 34 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 34 Y C 2.417 178.379 175.900 0.105 0.000 1.154 34 Y CA 1.721 59.905 58.100 0.141 0.000 1.149 34 Y CB -0.512 38.123 38.460 0.292 0.000 0.976 34 Y HN 0.163 nan 8.280 nan 0.000 0.505 35 A N 0.115 123.041 122.820 0.177 0.000 1.933 35 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 35 A C 2.315 179.907 177.584 0.013 0.000 1.175 35 A CA 1.741 53.826 52.037 0.081 0.000 0.628 35 A CB -0.745 18.312 19.000 0.096 0.000 0.814 35 A HN 0.537 nan 8.150 nan 0.000 0.444 36 R N -0.543 119.976 120.500 0.032 0.000 2.115 36 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 36 R C 1.420 177.732 176.300 0.021 0.000 1.100 36 R CA 1.306 57.424 56.100 0.029 0.000 0.980 36 R CB -0.203 30.125 30.300 0.048 0.000 0.875 36 R HN 0.516 nan 8.270 nan 0.000 0.445 37 L N -0.027 121.202 121.223 0.010 0.000 2.556 37 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 37 L C 2.418 179.286 176.870 -0.003 0.000 1.089 37 L CA -0.078 54.806 54.840 0.073 0.000 0.864 37 L CB 0.082 42.265 42.059 0.206 0.000 1.067 37 L HN 0.386 nan 8.230 nan 0.000 0.477 38 C N -1.665 117.495 119.300 -0.234 0.000 2.413 38 C HA -0.095 4.365 4.460 -0.000 0.000 0.292 38 C C 1.783 176.711 174.990 -0.103 0.000 1.435 38 C CA 0.288 59.114 59.018 -0.320 0.000 1.791 38 C CB -0.718 26.696 27.740 -0.544 0.000 1.784 38 C HN 0.451 nan 8.230 nan 0.000 0.548 39 D N 0.491 120.873 120.400 -0.031 0.000 2.366 39 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 39 D C 0.733 177.054 176.300 0.035 0.000 1.022 39 D CA 0.415 54.418 54.000 0.004 0.000 0.868 39 D CB 0.051 40.854 40.800 0.004 0.000 0.953 39 D HN 0.644 nan 8.370 nan 0.000 0.514 40 K N 0.285 120.727 120.400 0.069 0.000 2.219 40 K HA 0.320 4.640 4.320 -0.000 0.000 0.258 40 K C 0.149 176.822 176.600 0.121 0.000 1.008 40 K CA 0.274 56.587 56.287 0.044 0.000 0.928 40 K CB 1.246 33.717 32.500 -0.050 0.000 0.983 40 K HN -0.193 nan 8.250 nan 0.000 0.484 41 T N 0.363 114.939 114.554 0.037 0.000 2.894 41 T HA 0.265 4.615 4.350 -0.000 0.000 0.309 41 T C -0.940 173.786 174.700 0.043 0.000 1.208 41 T CA -0.738 61.431 62.100 0.115 0.000 1.016 41 T CB 1.424 70.346 68.868 0.090 0.000 1.192 41 T HN 0.745 nan 8.240 nan 0.000 0.491 42 T N 1.196 115.834 114.554 0.139 0.000 2.881 42 T HA 0.473 4.823 4.350 -0.000 0.000 0.278 42 T C -1.824 172.927 174.700 0.085 0.000 0.982 42 T CA -1.585 60.568 62.100 0.088 0.000 0.989 42 T CB 0.740 69.712 68.868 0.173 0.000 1.058 42 T HN 0.258 nan 8.240 nan 0.000 0.529 43 P HA -0.061 nan 4.420 nan 0.000 0.218 43 P C 1.264 178.609 177.300 0.073 0.000 1.146 43 P CA 1.217 64.349 63.100 0.052 0.000 0.813 43 P CB -0.218 31.504 31.700 0.036 0.000 0.778 44 T N -5.848 108.766 114.554 0.100 0.000 3.163 44 T HA 0.442 4.792 4.350 -0.000 0.000 0.252 44 T C 1.343 176.138 174.700 0.158 0.000 1.056 44 T CA 0.196 62.363 62.100 0.112 0.000 0.947 44 T CB -0.585 68.344 68.868 0.101 0.000 1.016 44 T HN 0.227 nan 8.240 nan 0.000 0.554 45 G N 0.898 109.800 108.800 0.170 0.000 2.157 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 45 G C -0.023 175.039 174.900 0.271 0.000 0.979 45 G CA -0.199 45.013 45.100 0.186 0.000 0.650 45 G HN 0.679 nan 8.290 nan 0.000 0.529 46 W N 2.504 123.868 121.300 0.106 0.000 2.216 46 W HA 0.478 5.138 4.660 0.000 0.000 0.326 46 W C 0.829 177.470 176.519 0.203 0.000 1.319 46 W CA 0.838 58.258 57.345 0.127 0.000 1.213 46 W CB 0.934 30.474 29.460 0.132 0.000 1.171 46 W HN 0.430 nan 8.180 nan 0.000 0.557 47 T N 2.502 116.831 114.554 -0.375 0.000 2.940 47 T HA 0.230 4.580 4.350 -0.000 0.000 0.288 47 T C 0.533 174.783 174.700 -0.750 0.000 1.045 47 T CA -0.898 61.024 62.100 -0.297 0.000 1.018 47 T CB 1.758 70.478 68.868 -0.246 0.000 1.151 47 T HN 0.427 nan 8.240 nan 0.000 0.529 48 L N 0.574 121.354 121.223 -0.738 0.000 2.046 48 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 48 L C 1.966 178.524 176.870 -0.519 0.000 1.077 48 L CA 2.016 56.329 54.840 -0.879 0.000 0.747 48 L CB -1.040 40.666 42.059 -0.587 0.000 0.896 48 L HN 0.726 nan 8.230 nan 0.000 0.432 49 D N -0.679 119.498 120.400 -0.371 0.000 2.149 49 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 49 D C 2.190 178.280 176.300 -0.349 0.000 0.990 49 D CA 1.316 55.166 54.000 -0.250 0.000 0.839 49 D CB -0.039 40.664 40.800 -0.162 0.000 0.948 49 D HN 0.560 nan 8.370 nan 0.000 0.460 50 Q N -0.429 119.016 119.800 -0.591 0.000 2.167 50 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 50 Q C 2.427 178.107 176.000 -0.534 0.000 0.970 50 Q CA 0.733 56.066 55.803 -0.784 0.000 0.855 50 Q CB -0.000 27.763 28.738 -1.624 0.000 0.911 50 Q HN 0.310 nan 8.270 nan 0.000 0.438 51 C N 0.703 119.718 119.300 -0.475 0.000 2.432 51 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 51 C C 2.472 177.439 174.990 -0.040 0.000 1.249 51 C CA 0.787 59.794 59.018 -0.017 0.000 1.725 51 C CB -0.849 26.849 27.740 -0.070 0.000 2.028 51 C HN 0.635 nan 8.230 nan 0.000 0.477 52 I N -0.357 120.122 120.570 -0.152 0.000 3.684 52 I HA 0.031 4.201 4.170 -0.000 0.000 0.304 52 I C 2.237 178.301 176.117 -0.089 0.000 1.278 52 I CA 0.768 61.994 61.300 -0.122 0.000 1.272 52 I CB -0.675 37.233 38.000 -0.153 0.000 1.029 52 I HN 0.188 nan 8.210 nan 0.000 0.458 53 Q N 1.829 121.578 119.800 -0.085 0.000 2.096 53 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 53 Q C 2.317 178.307 176.000 -0.017 0.000 0.993 53 Q CA 3.115 58.883 55.803 -0.059 0.000 0.862 53 Q CB -0.781 27.925 28.738 -0.053 0.000 0.915 53 Q HN 0.558 nan 8.270 nan 0.000 0.416 54 T N -1.505 113.057 114.554 0.014 0.000 2.788 54 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 54 T C 1.541 176.257 174.700 0.026 0.000 1.044 54 T CA 1.527 63.644 62.100 0.029 0.000 1.139 54 T CB -0.644 68.254 68.868 0.051 0.000 0.867 54 T HN 0.548 nan 8.240 nan 0.000 0.454 55 G N 0.068 108.875 108.800 0.012 0.000 2.448 55 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 55 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 55 G C 1.621 176.565 174.900 0.073 0.000 1.135 55 G CA 0.889 46.005 45.100 0.028 0.000 0.784 55 G HN 0.507 nan 8.290 nan 0.000 0.543 56 V N 1.068 120.986 119.914 0.007 0.000 2.407 56 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 56 V C 2.354 178.546 176.094 0.163 0.000 1.041 56 V CA 1.805 64.112 62.300 0.012 0.000 1.040 56 V CB -0.245 31.515 31.823 -0.105 0.000 0.671 56 V HN 0.198 nan 8.190 nan 0.000 0.455 57 D N 0.320 120.759 120.400 0.064 0.000 2.219 57 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 57 D C 0.688 177.000 176.300 0.020 0.000 0.970 57 D CA 0.878 54.901 54.000 0.039 0.000 0.851 57 D CB -0.148 40.660 40.800 0.014 0.000 0.943 57 D HN 0.404 nan 8.370 nan 0.000 0.488 58 N N 0.588 119.303 118.700 0.025 0.000 2.696 58 N HA 0.153 4.893 4.740 -0.000 0.000 0.246 58 N C -2.094 173.366 175.510 -0.084 0.000 1.057 58 N CA -1.111 51.922 53.050 -0.029 0.000 0.867 58 N CB 2.133 40.618 38.487 -0.004 0.000 1.141 58 N HN -0.087 nan 8.380 nan 0.000 0.517 59 P HA -0.099 nan 4.420 nan 0.000 0.217 59 P C 0.748 177.913 177.300 -0.225 0.000 1.148 59 P CA 1.159 63.905 63.100 -0.589 0.000 0.828 59 P CB 0.287 31.598 31.700 -0.648 0.000 0.783 60 G N -1.630 107.096 108.800 -0.124 0.000 2.795 60 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.664 60 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.664 60 G C -0.918 173.972 174.900 -0.016 0.000 1.381 60 G CA -0.621 44.461 45.100 -0.031 0.000 0.853 60 G HN 0.382 nan 8.290 nan 0.000 0.545 61 H N 1.457 120.488 119.070 -0.066 0.000 2.551 61 H HA 0.430 4.986 4.556 -0.000 0.000 0.358 61 H C -1.292 173.968 175.328 -0.113 0.000 1.151 61 H CA -1.182 54.820 56.048 -0.078 0.000 1.374 61 H CB 1.431 31.183 29.762 -0.018 0.000 1.473 61 H HN 0.126 nan 8.280 nan 0.000 0.574 62 P HA -0.072 nan 4.420 nan 0.000 0.221 62 P C 0.809 178.104 177.300 -0.008 0.000 1.150 62 P CA 0.949 63.995 63.100 -0.090 0.000 0.800 62 P CB 0.179 31.636 31.700 -0.406 0.000 0.787 63 F N -0.497 119.654 119.950 0.336 0.000 2.243 63 F HA 0.152 4.679 4.527 -0.000 0.000 0.287 63 F C 1.346 177.058 175.800 -0.147 0.000 1.067 63 F CA -0.343 57.634 58.000 -0.038 0.000 1.304 63 F CB -1.261 37.636 39.000 -0.173 0.000 1.087 63 F HN -0.242 nan 8.300 nan 0.000 0.513 64 I N -0.815 119.697 120.570 -0.097 0.000 2.365 64 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 64 I C -0.285 175.842 176.117 0.016 0.000 1.004 64 I CA -0.853 60.414 61.300 -0.055 0.000 1.311 64 I CB 0.788 38.724 38.000 -0.108 0.000 1.401 64 I HN -0.096 nan 8.210 nan 0.000 0.491 65 K N 4.775 125.185 120.400 0.017 0.000 2.265 65 K HA 0.491 4.811 4.320 -0.000 0.000 0.267 65 K C -0.298 176.313 176.600 0.019 0.000 0.994 65 K CA -0.480 55.822 56.287 0.026 0.000 0.860 65 K CB 1.065 33.581 32.500 0.027 0.000 1.099 65 K HN 0.948 nan 8.250 nan 0.000 0.448 66 T N -0.683 113.886 114.554 0.025 0.000 2.881 66 T HA 0.153 4.503 4.350 -0.000 0.000 0.278 66 T C 1.415 176.131 174.700 0.026 0.000 0.982 66 T CA -0.979 61.135 62.100 0.024 0.000 0.989 66 T CB 1.409 70.294 68.868 0.028 0.000 1.058 66 T HN 0.209 nan 8.240 nan 0.000 0.529 67 V N 1.121 121.051 119.914 0.027 0.000 2.307 67 V HA 0.171 4.291 4.120 -0.000 0.000 0.245 67 V C 2.432 178.538 176.094 0.019 0.000 1.045 67 V CA 2.009 64.326 62.300 0.029 0.000 1.024 67 V CB -1.692 30.158 31.823 0.046 0.000 0.651 67 V HN 1.425 nan 8.190 nan 0.000 0.449 68 G N 0.452 109.266 108.800 0.023 0.000 2.141 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 68 G C 0.065 174.956 174.900 -0.015 0.000 0.982 68 G CA 0.491 45.598 45.100 0.012 0.000 0.662 68 G HN 0.778 nan 8.290 nan 0.000 0.527 69 M N -1.838 117.758 119.600 -0.007 0.000 2.562 69 M HA 0.734 5.214 4.480 -0.000 0.000 0.281 69 M C -0.606 175.752 176.300 0.097 0.000 1.195 69 M CA -0.943 54.347 55.300 -0.016 0.000 0.888 69 M CB 2.262 34.744 32.600 -0.197 0.000 1.731 69 M HN 0.940 nan 8.290 nan 0.000 0.493 70 V N -0.754 119.277 119.914 0.196 0.000 3.074 70 V HA 1.064 5.184 4.120 -0.000 0.000 0.314 70 V C -0.444 175.860 176.094 0.350 0.000 1.117 70 V CA -0.410 62.043 62.300 0.255 0.000 1.014 70 V CB 1.440 33.379 31.823 0.194 0.000 1.057 70 V HN 1.234 nan 8.190 nan 0.000 0.438 71 A N 0.983 123.886 122.820 0.139 0.000 2.306 71 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 71 A C 1.024 178.399 177.584 -0.349 0.000 1.164 71 A CA 0.019 51.980 52.037 -0.128 0.000 0.822 71 A CB 1.179 19.889 19.000 -0.483 0.000 1.130 71 A HN 1.760 nan 8.150 nan 0.000 0.496 72 G N 0.414 108.698 108.800 -0.861 0.000 2.662 72 G HA2 0.385 4.345 3.960 -0.000 0.000 0.212 72 G HA3 0.385 4.345 3.960 -0.000 0.000 0.212 72 G C 0.012 174.475 174.900 -0.727 0.000 1.141 72 G CA 0.945 45.095 45.100 -1.584 0.000 0.797 72 G HN 0.922 nan 8.290 nan 0.000 0.531 73 D N -2.942 117.207 120.400 -0.417 0.000 2.738 73 D HA 0.110 4.750 4.640 -0.000 0.000 0.308 73 D C 0.648 176.907 176.300 -0.068 0.000 1.311 73 D CA -0.614 53.282 54.000 -0.173 0.000 0.799 73 D CB 0.529 41.268 40.800 -0.101 0.000 1.332 73 D HN -0.090 nan 8.370 nan 0.000 0.441 74 E N -0.595 119.613 120.200 0.012 0.000 2.077 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 74 E C 0.959 177.594 176.600 0.059 0.000 0.989 74 E CA 1.355 57.796 56.400 0.069 0.000 0.800 74 E CB 0.085 29.828 29.700 0.071 0.000 0.746 74 E HN 0.443 nan 8.360 nan 0.000 0.452 75 E N -0.157 120.056 120.200 0.021 0.000 2.204 75 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 75 E C 1.911 178.491 176.600 -0.034 0.000 0.990 75 E CA 1.380 57.780 56.400 -0.000 0.000 0.821 75 E CB -0.284 29.415 29.700 -0.001 0.000 0.750 75 E HN 0.219 nan 8.360 nan 0.000 0.477 76 T N 0.201 114.730 114.554 -0.041 0.000 2.653 76 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 76 T C 1.220 175.746 174.700 -0.290 0.000 1.035 76 T CA 1.508 63.576 62.100 -0.053 0.000 1.154 76 T CB -0.510 68.257 68.868 -0.168 0.000 0.862 76 T HN 0.265 nan 8.240 nan 0.000 0.441 77 Y N 1.103 121.209 120.300 -0.322 0.000 2.403 77 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 77 Y C 2.518 178.319 175.900 -0.165 0.000 1.143 77 Y CA 0.871 58.737 58.100 -0.388 0.000 1.257 77 Y CB -0.141 38.136 38.460 -0.305 0.000 0.984 77 Y HN 0.354 nan 8.280 nan 0.000 0.550 78 E N -0.484 119.713 120.200 -0.005 0.000 2.079 78 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 78 E C 2.179 178.730 176.600 -0.082 0.000 0.961 78 E CA 0.802 57.190 56.400 -0.020 0.000 0.823 78 E CB -0.026 29.656 29.700 -0.031 0.000 0.789 78 E HN 0.168 nan 8.360 nan 0.000 0.459 79 V N 0.812 120.606 119.914 -0.200 0.000 2.332 79 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 79 V C 1.335 177.129 176.094 -0.500 0.000 1.055 79 V CA 1.564 63.606 62.300 -0.430 0.000 1.038 79 V CB -0.428 30.970 31.823 -0.708 0.000 0.651 79 V HN 0.255 nan 8.190 nan 0.000 0.450 80 F N -0.243 119.756 119.950 0.083 0.000 2.750 80 F HA 0.556 5.083 4.527 -0.000 0.000 0.297 80 F C 1.685 177.649 175.800 0.275 0.000 1.138 80 F CA -0.095 58.018 58.000 0.188 0.000 1.346 80 F CB -0.832 38.357 39.000 0.316 0.000 0.965 80 F HN -0.003 nan 8.300 nan 0.000 0.514 81 A N -0.137 122.835 122.820 0.254 0.000 1.986 81 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 81 A C 2.019 179.742 177.584 0.233 0.000 1.171 81 A CA 2.071 54.254 52.037 0.243 0.000 0.640 81 A CB -0.473 18.604 19.000 0.127 0.000 0.811 81 A HN 0.249 nan 8.150 nan 0.000 0.451 82 D N -0.776 119.739 120.400 0.192 0.000 2.265 82 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 82 D C 1.637 178.027 176.300 0.149 0.000 0.977 82 D CA 0.678 54.767 54.000 0.148 0.000 0.871 82 D CB -0.024 40.851 40.800 0.125 0.000 0.925 82 D HN 0.472 nan 8.370 nan 0.000 0.485 83 L N -1.442 119.896 121.223 0.192 0.000 2.445 83 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 83 L C 1.752 178.639 176.870 0.029 0.000 1.053 83 L CA 0.226 55.118 54.840 0.086 0.000 0.841 83 L CB -0.049 42.024 42.059 0.024 0.000 1.074 83 L HN -0.112 nan 8.230 nan 0.000 0.479 84 F N 1.246 121.261 119.950 0.108 0.000 2.102 84 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 84 F C 2.273 178.136 175.800 0.104 0.000 1.105 84 F CA 1.667 59.742 58.000 0.125 0.000 1.239 84 F CB -0.302 38.813 39.000 0.191 0.000 0.991 84 F HN 0.168 nan 8.300 nan 0.000 0.474 85 D N 0.116 120.678 120.400 0.270 0.000 2.106 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 85 D C -0.385 175.943 176.300 0.046 0.000 0.997 85 D CA 1.614 55.708 54.000 0.156 0.000 0.834 85 D CB -1.944 38.923 40.800 0.113 0.000 0.956 85 D HN 0.179 nan 8.370 nan 0.000 0.448 86 P HA -0.086 nan 4.420 nan 0.000 0.216 86 P C 1.787 178.816 177.300 -0.452 0.000 1.150 86 P CA 0.650 63.589 63.100 -0.270 0.000 0.837 86 P CB 0.128 31.627 31.700 -0.335 0.000 0.786 87 V N -0.490 119.239 119.914 -0.309 0.000 2.307 87 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 87 V C 2.342 178.444 176.094 0.013 0.000 1.045 87 V CA 1.553 63.751 62.300 -0.169 0.000 1.024 87 V CB -0.999 30.771 31.823 -0.089 0.000 0.651 87 V HN 0.046 nan 8.190 nan 0.000 0.449 88 I N -0.344 120.303 120.570 0.127 0.000 2.226 88 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 88 I C 2.653 178.926 176.117 0.260 0.000 1.100 88 I CA 1.832 63.294 61.300 0.269 0.000 1.374 88 I CB -0.331 37.834 38.000 0.276 0.000 1.057 88 I HN 0.390 nan 8.210 nan 0.000 0.413 89 Q N 0.680 120.566 119.800 0.144 0.000 2.084 89 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 89 Q C 2.163 178.227 176.000 0.106 0.000 0.978 89 Q CA 1.865 57.748 55.803 0.132 0.000 0.844 89 Q CB -0.009 28.763 28.738 0.056 0.000 0.898 89 Q HN 0.483 nan 8.270 nan 0.000 0.426 90 E N -0.213 120.019 120.200 0.054 0.000 2.072 90 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 90 E C 2.058 178.680 176.600 0.038 0.000 0.985 90 E CA 0.889 57.334 56.400 0.074 0.000 0.801 90 E CB 0.017 29.803 29.700 0.143 0.000 0.750 90 E HN 0.065 nan 8.360 nan 0.000 0.452 91 R N 0.219 120.717 120.500 -0.005 0.000 2.115 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 91 R C 0.855 176.951 176.300 -0.340 0.000 1.111 91 R CA 1.474 57.474 56.100 -0.168 0.000 0.976 91 R CB -0.158 30.009 30.300 -0.221 0.000 0.870 91 R HN 0.280 nan 8.270 nan 0.000 0.445 92 H N 1.760 120.862 119.070 0.053 0.000 2.524 92 H HA 0.149 4.705 4.556 -0.000 0.000 0.297 92 H C -0.462 174.913 175.328 0.078 0.000 1.115 92 H CA -0.043 56.033 56.048 0.046 0.000 1.027 92 H CB -0.689 29.086 29.762 0.022 0.000 1.591 92 H HN 0.348 nan 8.280 nan 0.000 0.543 93 N N 1.128 119.887 118.700 0.098 0.000 2.834 93 N HA -0.270 4.470 4.740 -0.000 0.000 0.306 93 N C 1.061 176.641 175.510 0.116 0.000 1.120 93 N CA 1.225 54.328 53.050 0.088 0.000 0.783 93 N CB -0.782 37.735 38.487 0.050 0.000 0.997 93 N HN 0.739 nan 8.380 nan 0.000 0.590 94 G N 0.893 109.765 108.800 0.120 0.000 2.349 94 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.213 94 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.213 94 G C -0.105 174.867 174.900 0.121 0.000 1.044 94 G CA 0.107 45.270 45.100 0.104 0.000 0.633 94 G HN 0.725 nan 8.290 nan 0.000 0.506 95 Y N 3.121 123.461 120.300 0.067 0.000 2.802 95 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 95 Y C 0.200 176.119 175.900 0.031 0.000 1.244 95 Y CA 0.654 58.781 58.100 0.046 0.000 1.558 95 Y CB 0.525 39.010 38.460 0.042 0.000 1.233 95 Y HN 0.241 nan 8.280 nan 0.000 0.547 96 D N 9.252 129.394 120.400 -0.430 0.000 2.454 96 D HA 0.254 4.894 4.640 -0.000 0.000 0.225 96 D C -1.957 174.096 176.300 -0.411 0.000 1.081 96 D CA -2.550 51.290 54.000 -0.267 0.000 0.864 96 D CB 1.340 42.038 40.800 -0.170 0.000 1.040 96 D HN 0.310 nan 8.370 nan 0.000 0.517 97 P HA -0.091 nan 4.420 nan 0.000 0.231 97 P C 0.914 178.169 177.300 -0.075 0.000 1.158 97 P CA 0.505 63.573 63.100 -0.053 0.000 0.763 97 P CB 0.410 32.173 31.700 0.105 0.000 0.805 98 R N -0.340 120.111 120.500 -0.082 0.000 2.210 98 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 98 R C 1.779 178.035 176.300 -0.072 0.000 1.010 98 R CA 1.693 57.760 56.100 -0.054 0.000 1.008 98 R CB -0.096 30.187 30.300 -0.028 0.000 0.923 98 R HN 0.306 nan 8.270 nan 0.000 0.469 99 T N -3.962 110.521 114.554 -0.118 0.000 3.041 99 T HA 0.340 4.690 4.350 -0.000 0.000 0.276 99 T C 0.581 175.200 174.700 -0.134 0.000 0.948 99 T CA -0.320 61.719 62.100 -0.101 0.000 0.885 99 T CB 0.432 69.252 68.868 -0.081 0.000 1.175 99 T HN -0.154 nan 8.240 nan 0.000 0.529 100 M N 1.024 120.475 119.600 -0.248 0.000 2.762 100 M HA 0.607 5.087 4.480 -0.000 0.000 0.306 100 M C -0.783 175.412 176.300 -0.174 0.000 1.223 100 M CA -0.817 54.314 55.300 -0.282 0.000 0.896 100 M CB 2.345 34.587 32.600 -0.596 0.000 1.684 100 M HN -0.107 nan 8.290 nan 0.000 0.491 101 K N 0.046 120.388 120.400 -0.097 0.000 2.375 101 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 101 K C -1.501 175.102 176.600 0.005 0.000 0.942 101 K CA -0.857 55.377 56.287 -0.087 0.000 0.806 101 K CB 2.331 34.646 32.500 -0.308 0.000 1.227 101 K HN 0.591 nan 8.250 nan 0.000 0.430 102 H N 0.319 119.347 119.070 -0.071 0.000 2.467 102 H HA 0.260 4.816 4.556 -0.000 0.000 0.326 102 H C -1.036 174.263 175.328 -0.049 0.000 1.094 102 H CA -0.164 55.838 56.048 -0.077 0.000 1.253 102 H CB 1.447 31.100 29.762 -0.183 0.000 1.439 102 H HN 0.527 nan 8.280 nan 0.000 0.479 103 T N 3.313 117.519 114.554 -0.581 0.000 2.797 103 T HA 0.383 4.733 4.350 -0.000 0.000 0.279 103 T C -0.444 174.073 174.700 -0.306 0.000 0.991 103 T CA -0.748 61.199 62.100 -0.255 0.000 0.979 103 T CB 0.828 69.657 68.868 -0.066 0.000 0.943 103 T HN 0.632 nan 8.240 nan 0.000 0.444 104 T N 4.130 118.698 114.554 0.024 0.000 2.875 104 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 104 T C -0.913 173.853 174.700 0.110 0.000 0.995 104 T CA -0.384 61.801 62.100 0.143 0.000 1.060 104 T CB 0.958 69.960 68.868 0.224 0.000 0.967 104 T HN 0.736 nan 8.240 nan 0.000 0.476 105 D N 2.760 123.253 120.400 0.155 0.000 2.375 105 D HA 0.217 4.857 4.640 -0.000 0.000 0.241 105 D C -0.480 175.938 176.300 0.198 0.000 1.361 105 D CA -0.432 53.652 54.000 0.140 0.000 0.995 105 D CB 0.735 41.608 40.800 0.121 0.000 1.312 105 D HN 0.352 nan 8.370 nan 0.000 0.576 106 L N 2.590 123.898 121.223 0.142 0.000 3.034 106 L HA 0.279 4.618 4.340 -0.000 0.000 0.245 106 L C 0.283 177.161 176.870 0.013 0.000 1.295 106 L CA -0.250 54.652 54.840 0.103 0.000 1.068 106 L CB 0.402 42.493 42.059 0.052 0.000 1.426 106 L HN 0.200 nan 8.230 nan 0.000 0.531 107 D N 0.837 121.280 120.400 0.071 0.000 2.494 107 D HA 0.239 4.879 4.640 -0.000 0.000 0.217 107 D C 1.178 177.527 176.300 0.080 0.000 1.153 107 D CA -0.066 53.960 54.000 0.043 0.000 0.954 107 D CB 1.566 42.400 40.800 0.057 0.000 1.034 107 D HN 0.234 nan 8.370 nan 0.000 0.518 108 A N 2.587 125.397 122.820 -0.016 0.000 2.076 108 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 108 A C 2.107 179.760 177.584 0.115 0.000 1.160 108 A CA 1.675 53.743 52.037 0.053 0.000 0.653 108 A CB -0.451 18.465 19.000 -0.139 0.000 0.801 108 A HN 0.561 nan 8.150 nan 0.000 0.455 109 S N -0.240 115.497 115.700 0.061 0.000 2.507 109 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 109 S C 1.439 176.081 174.600 0.070 0.000 0.988 109 S CA 1.205 59.438 58.200 0.055 0.000 0.944 109 S CB -0.322 62.897 63.200 0.031 0.000 0.762 109 S HN 0.649 nan 8.310 nan 0.000 0.526 110 K N 0.317 120.774 120.400 0.095 0.000 2.459 110 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 110 K C -0.134 176.519 176.600 0.088 0.000 1.030 110 K CA -0.047 56.292 56.287 0.087 0.000 1.026 110 K CB -0.007 32.550 32.500 0.095 0.000 0.809 110 K HN 0.373 nan 8.250 nan 0.000 0.504 111 I N 2.582 123.220 120.570 0.112 0.000 2.471 111 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 111 I C 0.392 176.539 176.117 0.050 0.000 1.079 111 I CA 0.194 61.545 61.300 0.086 0.000 1.398 111 I CB 0.472 38.549 38.000 0.129 0.000 1.403 111 I HN 0.010 nan 8.210 nan 0.000 0.530 112 R N 3.999 124.517 120.500 0.030 0.000 2.407 112 R HA 0.468 4.808 4.340 -0.000 0.000 0.303 112 R C 0.654 176.958 176.300 0.007 0.000 0.981 112 R CA -0.224 55.890 56.100 0.023 0.000 0.905 112 R CB 1.635 31.951 30.300 0.026 0.000 1.099 112 R HN 0.853 nan 8.270 nan 0.000 0.459 113 S N 1.382 117.088 115.700 0.009 0.000 3.583 113 S HA -0.252 4.218 4.470 -0.000 0.000 0.629 113 S C 0.796 175.364 174.600 -0.054 0.000 2.549 113 S CA 1.907 60.105 58.200 -0.003 0.000 3.665 113 S CB -1.319 61.883 63.200 0.003 0.000 0.265 113 S HN 1.413 nan 8.310 nan 0.000 1.206 114 G N -0.691 108.012 108.800 -0.161 0.000 2.154 114 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.186 114 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.186 114 G C -0.383 174.253 174.900 -0.439 0.000 1.000 114 G CA 0.594 45.492 45.100 -0.337 0.000 0.664 114 G HN 1.570 nan 8.290 nan 0.000 0.513 115 Y N 1.202 121.268 120.300 -0.390 0.000 2.447 115 Y HA 0.694 5.244 4.550 -0.000 0.000 0.325 115 Y C -0.223 175.571 175.900 -0.177 0.000 0.976 115 Y CA -2.463 55.481 58.100 -0.260 0.000 1.280 115 Y CB 0.140 38.543 38.460 -0.094 0.000 1.104 115 Y HN 0.054 nan 8.280 nan 0.000 0.486 116 F N 2.500 122.639 119.950 0.315 0.000 2.410 116 F HA 0.158 4.685 4.527 -0.000 0.000 0.334 116 F C 0.932 176.905 175.800 0.289 0.000 1.134 116 F CA -0.820 57.324 58.000 0.240 0.000 1.227 116 F CB 0.398 39.489 39.000 0.151 0.000 1.194 116 F HN 0.373 nan 8.300 nan 0.000 0.571 117 D N 1.944 122.608 120.400 0.440 0.000 2.389 117 D HA -0.047 4.593 4.640 -0.000 0.000 0.263 117 D C 0.645 177.140 176.300 0.325 0.000 1.255 117 D CA 0.336 54.535 54.000 0.333 0.000 0.914 117 D CB 0.291 41.308 40.800 0.362 0.000 1.116 117 D HN 0.626 nan 8.370 nan 0.000 0.502 118 E N 2.432 122.783 120.200 0.251 0.000 2.533 118 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 118 E C 1.562 178.208 176.600 0.077 0.000 1.097 118 E CA 0.099 56.613 56.400 0.190 0.000 0.887 118 E CB 0.229 30.042 29.700 0.188 0.000 0.855 118 E HN 0.347 nan 8.360 nan 0.000 0.540 119 R N -0.711 119.796 120.500 0.012 0.000 2.276 119 R HA -0.048 4.292 4.340 -0.000 0.000 0.196 119 R C 0.616 176.615 176.300 -0.502 0.000 0.961 119 R CA 1.170 57.120 56.100 -0.249 0.000 1.024 119 R CB 0.191 30.288 30.300 -0.338 0.000 0.940 119 R HN 0.139 nan 8.270 nan 0.000 0.480 120 Y N -1.805 118.528 120.300 0.056 0.000 2.652 120 Y HA 0.353 4.903 4.550 0.000 0.000 0.275 120 Y C 0.123 176.050 175.900 0.045 0.000 1.133 120 Y CA -0.391 57.733 58.100 0.039 0.000 1.246 120 Y CB 0.971 39.445 38.460 0.023 0.000 1.334 120 Y HN -0.240 nan 8.280 nan 0.000 0.493 121 V N 3.172 123.215 119.914 0.215 0.000 2.368 121 V HA 0.084 4.204 4.120 -0.000 0.000 0.266 121 V C 0.805 176.985 176.094 0.144 0.000 1.045 121 V CA -0.006 62.387 62.300 0.155 0.000 0.899 121 V CB 0.871 32.791 31.823 0.162 0.000 1.006 121 V HN 0.341 nan 8.190 nan 0.000 0.470 122 L N 3.533 124.835 121.223 0.132 0.000 2.131 122 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 122 L C 0.943 177.876 176.870 0.105 0.000 1.087 122 L CA 0.817 55.727 54.840 0.117 0.000 0.767 122 L CB -0.086 42.049 42.059 0.128 0.000 0.917 122 L HN 0.808 nan 8.230 nan 0.000 0.441 123 S N -2.255 113.503 115.700 0.097 0.000 2.565 123 S HA 0.608 5.078 4.470 -0.000 0.000 0.269 123 S C -0.769 173.845 174.600 0.023 0.000 1.153 123 S CA -0.823 57.399 58.200 0.036 0.000 0.835 123 S CB 2.277 65.451 63.200 -0.042 0.000 1.122 123 S HN -0.057 nan 8.310 nan 0.000 0.462 124 S N 0.828 116.543 115.700 0.025 0.000 2.521 124 S HA 0.882 5.352 4.470 -0.000 0.000 0.295 124 S C -0.658 173.943 174.600 0.003 0.000 1.098 124 S CA -1.020 57.207 58.200 0.045 0.000 0.999 124 S CB 1.476 64.740 63.200 0.107 0.000 1.034 124 S HN 0.959 nan 8.310 nan 0.000 0.483 125 R N -0.086 120.403 120.500 -0.018 0.000 2.680 125 R HA 0.806 5.146 4.340 -0.000 0.000 0.269 125 R C -2.257 174.004 176.300 -0.065 0.000 1.026 125 R CA -0.826 55.255 56.100 -0.031 0.000 0.889 125 R CB 0.977 31.243 30.300 -0.056 0.000 1.241 125 R HN 0.364 nan 8.270 nan 0.000 0.463 126 V N 2.588 122.447 119.914 -0.092 0.000 2.531 126 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 126 V C -0.512 175.468 176.094 -0.190 0.000 1.034 126 V CA -0.741 61.408 62.300 -0.252 0.000 0.865 126 V CB 1.610 33.121 31.823 -0.519 0.000 0.995 126 V HN 0.773 nan 8.190 nan 0.000 0.424 127 R N 2.614 123.031 120.500 -0.138 0.000 2.807 127 R HA 0.856 5.196 4.340 -0.000 0.000 0.276 127 R C -1.062 175.292 176.300 0.090 0.000 0.979 127 R CA -0.116 55.987 56.100 0.005 0.000 0.928 127 R CB 2.541 32.807 30.300 -0.057 0.000 1.191 127 R HN 0.777 nan 8.270 nan 0.000 0.471 128 T N 0.215 114.861 114.554 0.152 0.000 2.665 128 T HA 0.658 5.008 4.350 -0.000 0.000 0.303 128 T C -1.411 173.276 174.700 -0.021 0.000 1.334 128 T CA -0.162 62.001 62.100 0.106 0.000 1.011 128 T CB 1.524 70.533 68.868 0.235 0.000 1.573 128 T HN 0.777 nan 8.240 nan 0.000 0.492 129 G N 0.985 109.733 108.800 -0.086 0.000 2.619 129 G HA2 0.746 4.706 3.960 -0.000 0.000 0.296 129 G HA3 0.746 4.706 3.960 -0.000 0.000 0.296 129 G C -1.827 172.911 174.900 -0.269 0.000 1.334 129 G CA -0.607 44.411 45.100 -0.138 0.000 0.934 129 G HN 0.585 nan 8.290 nan 0.000 0.476 130 R N -0.183 120.140 120.500 -0.295 0.000 2.651 130 R HA 0.662 5.002 4.340 -0.000 0.000 0.278 130 R C -1.133 175.063 176.300 -0.172 0.000 1.010 130 R CA -0.727 55.099 56.100 -0.455 0.000 0.896 130 R CB 2.029 31.738 30.300 -0.984 0.000 1.211 130 R HN 0.524 nan 8.270 nan 0.000 0.456 131 S N 2.310 117.978 115.700 -0.054 0.000 2.503 131 S HA 0.539 5.009 4.470 -0.000 0.000 0.301 131 S C 0.111 174.945 174.600 0.389 0.000 1.087 131 S CA -0.789 57.483 58.200 0.120 0.000 1.042 131 S CB 1.376 64.531 63.200 -0.074 0.000 1.043 131 S HN 0.308 nan 8.310 nan 0.000 0.489 132 I N 2.921 123.846 120.570 0.593 0.000 2.337 132 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 132 I C 0.899 177.243 176.117 0.377 0.000 1.046 132 I CA -0.249 61.282 61.300 0.384 0.000 1.324 132 I CB 0.088 38.140 38.000 0.086 0.000 1.409 132 I HN 0.659 nan 8.210 nan 0.000 0.494 133 R N 4.383 125.098 120.500 0.358 0.000 2.640 133 R HA 0.257 4.596 4.340 -0.000 0.000 0.270 133 R C 1.121 177.600 176.300 0.298 0.000 1.024 133 R CA 1.251 57.522 56.100 0.286 0.000 1.085 133 R CB 0.309 30.748 30.300 0.232 0.000 0.963 133 R HN 0.944 nan 8.270 nan 0.000 0.426 134 G N 2.838 111.768 108.800 0.216 0.000 2.195 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 134 G C -0.243 174.780 174.900 0.204 0.000 0.984 134 G CA 0.144 45.357 45.100 0.187 0.000 0.633 134 G HN 0.471 nan 8.290 nan 0.000 0.525 135 L N 1.436 122.796 121.223 0.228 0.000 2.362 135 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 135 L C 0.627 177.616 176.870 0.198 0.000 1.002 135 L CA -0.954 53.991 54.840 0.175 0.000 0.818 135 L CB 2.096 44.200 42.059 0.075 0.000 1.298 135 L HN 0.093 nan 8.230 nan 0.000 0.420 136 S N 2.200 117.973 115.700 0.121 0.000 2.573 136 S HA 0.361 4.831 4.470 -0.000 0.000 0.277 136 S C 0.111 174.788 174.600 0.128 0.000 1.346 136 S CA -0.537 57.697 58.200 0.056 0.000 1.034 136 S CB 0.460 63.651 63.200 -0.015 0.000 0.879 136 S HN 0.290 nan 8.310 nan 0.000 0.528 137 L N 2.682 123.868 121.223 -0.062 0.000 2.475 137 L HA 0.200 4.540 4.340 -0.000 0.000 0.253 137 L C -1.407 175.423 176.870 -0.067 0.000 1.198 137 L CA -1.895 52.868 54.840 -0.128 0.000 0.814 137 L CB -0.185 41.735 42.059 -0.231 0.000 1.134 137 L HN 0.408 nan 8.230 nan 0.000 0.478 138 P HA -0.157 nan 4.420 nan 0.000 0.218 138 P C -1.535 175.766 177.300 0.003 0.000 1.152 138 P CA 1.614 64.732 63.100 0.031 0.000 0.857 138 P CB -0.642 31.090 31.700 0.054 0.000 0.787 139 P HA -0.049 nan 4.420 nan 0.000 0.221 139 P C 0.936 178.185 177.300 -0.085 0.000 1.150 139 P CA 1.734 64.810 63.100 -0.040 0.000 0.800 139 P CB -0.302 31.357 31.700 -0.070 0.000 0.787 140 A N -1.500 121.150 122.820 -0.284 0.000 2.287 140 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 140 A C 0.941 178.509 177.584 -0.026 0.000 1.228 140 A CA -0.039 51.881 52.037 -0.195 0.000 0.939 140 A CB -0.956 17.674 19.000 -0.616 0.000 0.992 140 A HN 0.347 nan 8.150 nan 0.000 0.502 141 C N 1.976 121.264 119.300 -0.020 0.000 2.657 141 C HA 0.513 4.973 4.460 -0.000 0.000 0.420 141 C C 1.178 176.198 174.990 0.050 0.000 1.323 141 C CA -0.016 59.020 59.018 0.030 0.000 1.894 141 C CB -0.942 26.828 27.740 0.050 0.000 2.681 141 C HN 0.639 nan 8.230 nan 0.000 0.613 142 T N 1.215 115.799 114.554 0.050 0.000 2.788 142 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 142 T C 1.099 175.821 174.700 0.037 0.000 0.984 142 T CA -0.444 61.688 62.100 0.052 0.000 0.972 142 T CB 0.549 69.448 68.868 0.051 0.000 1.039 142 T HN 0.795 nan 8.240 nan 0.000 0.530 143 R N 0.106 120.626 120.500 0.034 0.000 2.081 143 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 143 R C 2.788 179.093 176.300 0.008 0.000 1.131 143 R CA 1.390 57.502 56.100 0.020 0.000 0.960 143 R CB -0.923 29.390 30.300 0.021 0.000 0.856 143 R HN 0.813 nan 8.270 nan 0.000 0.436 144 A N 1.138 123.967 122.820 0.014 0.000 1.902 144 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 144 A C 1.893 179.477 177.584 -0.001 0.000 1.181 144 A CA 1.402 53.445 52.037 0.009 0.000 0.623 144 A CB -0.329 18.683 19.000 0.021 0.000 0.818 144 A HN 0.321 nan 8.150 nan 0.000 0.443 145 E N -0.897 119.308 120.200 0.007 0.000 2.077 145 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 145 E C 2.338 178.905 176.600 -0.055 0.000 0.989 145 E CA 1.076 57.473 56.400 -0.005 0.000 0.800 145 E CB -0.166 29.546 29.700 0.021 0.000 0.746 145 E HN 0.568 nan 8.360 nan 0.000 0.452 146 R N 0.974 121.451 120.500 -0.037 0.000 2.081 146 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 146 R C 2.233 178.480 176.300 -0.088 0.000 1.131 146 R CA 1.219 57.284 56.100 -0.059 0.000 0.960 146 R CB 0.046 30.334 30.300 -0.019 0.000 0.856 146 R HN 0.022 nan 8.270 nan 0.000 0.436 147 R N -0.132 120.330 120.500 -0.064 0.000 2.120 147 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 147 R C 2.126 178.360 176.300 -0.109 0.000 1.123 147 R CA 1.510 57.568 56.100 -0.069 0.000 0.975 147 R CB -0.145 30.130 30.300 -0.041 0.000 0.866 147 R HN 0.172 nan 8.270 nan 0.000 0.446 148 E N 0.352 120.482 120.200 -0.116 0.000 2.072 148 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 148 E C 1.797 178.206 176.600 -0.318 0.000 0.985 148 E CA 0.962 57.260 56.400 -0.169 0.000 0.801 148 E CB -0.004 29.638 29.700 -0.097 0.000 0.750 148 E HN 0.024 nan 8.360 nan 0.000 0.452 149 V N 0.859 120.578 119.914 -0.325 0.000 2.295 149 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 149 V C 2.422 178.321 176.094 -0.325 0.000 1.049 149 V CA 2.287 64.336 62.300 -0.418 0.000 1.024 149 V CB -0.571 30.964 31.823 -0.480 0.000 0.648 149 V HN 0.412 nan 8.190 nan 0.000 0.447 150 E N 0.114 120.178 120.200 -0.227 0.000 2.038 150 E HA -0.319 4.031 4.350 -0.000 0.000 0.195 150 E C 2.380 178.823 176.600 -0.263 0.000 1.000 150 E CA 1.673 57.955 56.400 -0.197 0.000 0.803 150 E CB -0.123 29.515 29.700 -0.104 0.000 0.750 150 E HN 0.333 nan 8.360 nan 0.000 0.448 151 R N 0.282 120.644 120.500 -0.231 0.000 2.136 151 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 151 R C 2.320 178.448 176.300 -0.287 0.000 1.131 151 R CA 1.913 57.880 56.100 -0.221 0.000 0.937 151 R CB -0.985 29.211 30.300 -0.173 0.000 0.863 151 R HN 0.180 nan 8.270 nan 0.000 0.435 152 V N -0.657 119.013 119.914 -0.407 0.000 2.343 152 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 152 V C 2.266 178.120 176.094 -0.400 0.000 1.051 152 V CA 1.867 63.851 62.300 -0.526 0.000 1.036 152 V CB -0.344 30.893 31.823 -0.976 0.000 0.654 152 V HN 0.190 nan 8.190 nan 0.000 0.451 153 V N -0.629 119.067 119.914 -0.364 0.000 2.323 153 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 153 V C 2.386 178.268 176.094 -0.353 0.000 1.041 153 V CA 1.622 63.736 62.300 -0.310 0.000 1.025 153 V CB -0.257 31.416 31.823 -0.251 0.000 0.656 153 V HN 0.396 nan 8.190 nan 0.000 0.451 154 V N 0.383 120.052 119.914 -0.409 0.000 2.594 154 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 154 V C 2.176 178.090 176.094 -0.299 0.000 1.069 154 V CA 1.967 63.988 62.300 -0.465 0.000 1.082 154 V CB -0.667 30.791 31.823 -0.608 0.000 0.680 154 V HN 0.575 nan 8.190 nan 0.000 0.469 155 D N 0.362 120.614 120.400 -0.247 0.000 2.123 155 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 155 D C 2.257 178.460 176.300 -0.162 0.000 0.976 155 D CA 1.516 55.414 54.000 -0.170 0.000 0.831 155 D CB -0.274 40.443 40.800 -0.139 0.000 0.974 155 D HN 0.428 nan 8.370 nan 0.000 0.469 156 A N 0.831 123.532 122.820 -0.198 0.000 1.873 156 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 156 A C 2.359 179.817 177.584 -0.210 0.000 1.186 156 A CA 0.869 52.797 52.037 -0.181 0.000 0.616 156 A CB -0.820 18.064 19.000 -0.193 0.000 0.823 156 A HN 0.200 nan 8.150 nan 0.000 0.442 157 L N 0.653 121.685 121.223 -0.318 0.000 2.079 157 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 157 L C 2.797 179.568 176.870 -0.166 0.000 1.081 157 L CA 1.623 56.196 54.840 -0.444 0.000 0.752 157 L CB -0.631 40.895 42.059 -0.888 0.000 0.896 157 L HN 0.619 nan 8.230 nan 0.000 0.433 158 S N -0.445 115.198 115.700 -0.095 0.000 2.555 158 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 158 S C 1.709 176.315 174.600 0.009 0.000 0.978 158 S CA 0.662 58.869 58.200 0.012 0.000 0.934 158 S CB -0.286 62.908 63.200 -0.010 0.000 0.766 158 S HN 0.430 nan 8.310 nan 0.000 0.533 159 G N 0.659 109.442 108.800 -0.029 0.000 3.088 159 G HA2 0.357 4.317 3.960 -0.000 0.000 0.217 159 G HA3 0.357 4.317 3.960 -0.000 0.000 0.217 159 G C 0.295 175.195 174.900 -0.000 0.000 1.159 159 G CA -0.478 44.611 45.100 -0.019 0.000 0.760 159 G HN 0.462 nan 8.290 nan 0.000 0.550 160 L N 0.653 121.890 121.223 0.023 0.000 2.426 160 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 160 L C 0.328 177.251 176.870 0.090 0.000 1.169 160 L CA 0.119 54.995 54.840 0.060 0.000 0.836 160 L CB 1.111 43.243 42.059 0.122 0.000 1.112 160 L HN 0.031 nan 8.230 nan 0.000 0.465 161 K N 0.670 121.109 120.400 0.063 0.000 2.349 161 K HA 0.730 5.050 4.320 -0.000 0.000 0.243 161 K C 0.290 176.921 176.600 0.050 0.000 1.058 161 K CA -0.224 56.096 56.287 0.056 0.000 0.871 161 K CB 1.761 34.278 32.500 0.029 0.000 1.337 161 K HN 0.695 nan 8.250 nan 0.000 0.469 162 G N 1.543 110.368 108.800 0.041 0.000 2.556 162 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 162 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 162 G C 0.339 175.265 174.900 0.043 0.000 1.177 162 G CA 0.683 45.802 45.100 0.032 0.000 0.978 162 G HN 0.879 nan 8.290 nan 0.000 0.554 163 D N 0.985 121.403 120.400 0.031 0.000 2.363 163 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 163 D C 2.239 178.578 176.300 0.065 0.000 1.020 163 D CA 0.879 54.902 54.000 0.038 0.000 0.892 163 D CB -0.049 40.760 40.800 0.016 0.000 0.900 163 D HN 0.488 nan 8.370 nan 0.000 0.531 164 L N 0.127 121.400 121.223 0.084 0.000 2.607 164 L HA 0.314 4.654 4.340 -0.000 0.000 0.228 164 L C 1.171 178.244 176.870 0.338 0.000 1.123 164 L CA -0.348 54.603 54.840 0.185 0.000 0.890 164 L CB 0.064 42.178 42.059 0.092 0.000 1.103 164 L HN -0.042 nan 8.230 nan 0.000 0.468 165 A N 0.266 123.215 122.820 0.214 0.000 2.462 165 A HA 0.550 4.870 4.320 -0.000 0.000 0.243 165 A C 0.530 178.220 177.584 0.176 0.000 1.076 165 A CA 0.675 52.847 52.037 0.225 0.000 0.773 165 A CB 0.239 19.313 19.000 0.123 0.000 1.010 165 A HN 0.303 nan 8.150 nan 0.000 0.493 166 G N 0.415 109.333 108.800 0.196 0.000 2.731 166 G HA2 0.611 4.571 3.960 -0.000 0.000 0.309 166 G HA3 0.611 4.571 3.960 -0.000 0.000 0.309 166 G C -0.968 173.821 174.900 -0.185 0.000 1.273 166 G CA -0.573 44.396 45.100 -0.218 0.000 0.798 166 G HN 0.934 nan 8.290 nan 0.000 0.509 167 R N -1.268 118.892 120.500 -0.567 0.000 2.725 167 R HA 0.610 4.950 4.340 -0.000 0.000 0.277 167 R C -2.053 174.039 176.300 -0.346 0.000 0.987 167 R CA -0.776 55.095 56.100 -0.381 0.000 0.901 167 R CB 2.114 32.130 30.300 -0.472 0.000 1.207 167 R HN 0.590 nan 8.270 nan 0.000 0.463 168 Y N 2.969 123.143 120.300 -0.210 0.000 2.409 168 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 168 Y C -1.739 174.019 175.900 -0.236 0.000 1.033 168 Y CA -0.694 57.411 58.100 0.008 0.000 1.094 168 Y CB 1.263 39.833 38.460 0.183 0.000 1.210 168 Y HN 0.518 nan 8.280 nan 0.000 0.456 169 Y N 4.255 124.129 120.300 -0.709 0.000 2.361 169 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 169 Y C -0.228 175.198 175.900 -0.789 0.000 0.965 169 Y CA -1.186 56.587 58.100 -0.545 0.000 1.091 169 Y CB 1.474 39.763 38.460 -0.285 0.000 1.182 169 Y HN 0.394 nan 8.280 nan 0.000 0.450 170 R N 3.397 123.700 120.500 -0.328 0.000 2.265 170 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 170 R C 0.800 177.009 176.300 -0.152 0.000 1.053 170 R CA -0.331 55.643 56.100 -0.210 0.000 0.931 170 R CB 0.899 31.174 30.300 -0.043 0.000 1.024 170 R HN 0.860 nan 8.270 nan 0.000 0.457 171 L N 1.586 122.693 121.223 -0.193 0.000 2.127 171 L HA -0.232 4.107 4.340 -0.000 0.000 0.211 171 L C 2.284 179.078 176.870 -0.126 0.000 1.089 171 L CA 1.669 56.392 54.840 -0.196 0.000 0.757 171 L CB -0.525 41.369 42.059 -0.275 0.000 0.899 171 L HN 0.691 nan 8.230 nan 0.000 0.434 172 S N -0.179 115.455 115.700 -0.110 0.000 2.481 172 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 172 S C 1.216 175.792 174.600 -0.040 0.000 0.996 172 S CA 0.843 59.002 58.200 -0.069 0.000 0.942 172 S CB -0.212 62.949 63.200 -0.065 0.000 0.768 172 S HN 0.735 nan 8.310 nan 0.000 0.520 173 E N -0.103 120.075 120.200 -0.036 0.000 2.812 173 E HA 0.350 4.700 4.350 -0.000 0.000 0.211 173 E C -0.078 176.517 176.600 -0.009 0.000 0.986 173 E CA -0.472 55.917 56.400 -0.017 0.000 1.119 173 E CB -0.109 29.586 29.700 -0.008 0.000 1.046 173 E HN 0.455 nan 8.360 nan 0.000 0.474 174 M N 3.094 122.683 119.600 -0.019 0.000 2.200 174 M HA 0.106 4.586 4.480 -0.000 0.000 0.355 174 M C 0.277 176.575 176.300 -0.003 0.000 1.283 174 M CA 0.095 55.395 55.300 -0.001 0.000 1.124 174 M CB 0.957 33.531 32.600 -0.044 0.000 1.625 174 M HN 0.186 nan 8.290 nan 0.000 0.463 175 T N 0.726 115.288 114.554 0.014 0.000 2.849 175 T HA 0.248 4.598 4.350 -0.000 0.000 0.284 175 T C 0.730 175.425 174.700 -0.008 0.000 1.004 175 T CA -0.566 61.538 62.100 0.005 0.000 1.021 175 T CB 0.886 69.763 68.868 0.015 0.000 1.013 175 T HN 0.801 nan 8.240 nan 0.000 0.527 176 E N 0.554 120.748 120.200 -0.011 0.000 2.153 176 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 176 E C 2.385 178.971 176.600 -0.023 0.000 0.988 176 E CA 1.082 57.470 56.400 -0.019 0.000 0.811 176 E CB -0.352 29.339 29.700 -0.015 0.000 0.746 176 E HN 0.785 nan 8.360 nan 0.000 0.466 177 A N 1.656 124.469 122.820 -0.012 0.000 1.858 177 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 177 A C 1.952 179.525 177.584 -0.017 0.000 1.190 177 A CA 1.508 53.538 52.037 -0.011 0.000 0.617 177 A CB -0.438 18.564 19.000 0.003 0.000 0.827 177 A HN 0.158 nan 8.150 nan 0.000 0.443 178 E N -0.652 119.548 120.200 0.000 0.000 2.110 178 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 178 E C 2.266 178.805 176.600 -0.102 0.000 0.988 178 E CA 1.253 57.647 56.400 -0.010 0.000 0.804 178 E CB -0.219 29.529 29.700 0.080 0.000 0.745 178 E HN 0.783 nan 8.360 nan 0.000 0.458 179 Q N 0.748 120.497 119.800 -0.084 0.000 2.050 179 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 179 Q C 2.196 178.133 176.000 -0.105 0.000 0.980 179 Q CA 1.442 57.180 55.803 -0.108 0.000 0.840 179 Q CB 0.066 28.757 28.738 -0.078 0.000 0.898 179 Q HN 0.092 nan 8.270 nan 0.000 0.424 180 Q N 0.296 120.047 119.800 -0.081 0.000 2.124 180 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 180 Q C 1.780 177.715 176.000 -0.109 0.000 0.977 180 Q CA 1.830 57.584 55.803 -0.082 0.000 0.850 180 Q CB -0.203 28.498 28.738 -0.061 0.000 0.901 180 Q HN 0.325 nan 8.270 nan 0.000 0.429 181 Q N -0.208 119.527 119.800 -0.108 0.000 2.050 181 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 181 Q C 1.863 177.749 176.000 -0.190 0.000 0.980 181 Q CA 1.502 57.227 55.803 -0.130 0.000 0.840 181 Q CB -0.343 28.344 28.738 -0.085 0.000 0.898 181 Q HN 0.485 nan 8.270 nan 0.000 0.424 182 L N -0.283 120.827 121.223 -0.187 0.000 2.131 182 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 182 L C 2.285 179.062 176.870 -0.154 0.000 1.092 182 L CA 0.866 55.604 54.840 -0.170 0.000 0.759 182 L CB -0.392 41.559 42.059 -0.180 0.000 0.903 182 L HN 0.282 nan 8.230 nan 0.000 0.435 183 I N -0.432 120.048 120.570 -0.150 0.000 2.353 183 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 183 I C 1.950 177.900 176.117 -0.279 0.000 1.119 183 I CA 0.980 62.200 61.300 -0.134 0.000 1.417 183 I CB -0.352 37.593 38.000 -0.092 0.000 1.078 183 I HN 0.253 nan 8.210 nan 0.000 0.421 184 D N 0.877 121.093 120.400 -0.306 0.000 2.144 184 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 184 D C 1.579 177.513 176.300 -0.610 0.000 0.978 184 D CA 1.169 54.928 54.000 -0.403 0.000 0.833 184 D CB -0.275 40.369 40.800 -0.259 0.000 0.961 184 D HN 0.313 nan 8.370 nan 0.000 0.470 185 D N -0.098 119.949 120.400 -0.590 0.000 2.347 185 D HA -0.078 4.561 4.640 -0.000 0.000 0.215 185 D C 0.084 175.960 176.300 -0.706 0.000 0.976 185 D CA 0.457 53.963 54.000 -0.822 0.000 0.884 185 D CB 0.099 40.103 40.800 -1.326 0.000 0.915 185 D HN 0.329 nan 8.370 nan 0.000 0.526 186 H N -1.192 117.741 119.070 -0.229 0.000 2.880 186 H HA -0.169 4.387 4.556 -0.000 0.000 0.304 186 H C 0.254 175.810 175.328 0.381 0.000 1.259 186 H CA 0.287 56.367 56.048 0.053 0.000 1.153 186 H CB -1.910 27.893 29.762 0.069 0.000 1.395 186 H HN 0.212 nan 8.280 nan 0.000 0.420 187 F N -0.778 119.300 119.950 0.213 0.000 2.727 187 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 187 F C 1.340 177.381 175.800 0.401 0.000 1.107 187 F CA -0.384 57.818 58.000 0.336 0.000 1.277 187 F CB 0.250 39.354 39.000 0.173 0.000 1.079 187 F HN 0.077 nan 8.300 nan 0.000 0.594 188 L N 1.063 122.483 121.223 0.328 0.000 2.418 188 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 188 L C -0.498 176.367 176.870 -0.008 0.000 1.143 188 L CA -0.401 54.446 54.840 0.011 0.000 0.809 188 L CB 0.495 42.507 42.059 -0.077 0.000 1.124 188 L HN 0.016 nan 8.230 nan 0.000 0.456 189 F N 0.190 119.976 119.950 -0.274 0.000 2.613 189 F HA 0.812 5.339 4.527 0.000 0.000 0.314 189 F C -1.157 174.566 175.800 -0.129 0.000 1.075 189 F CA -1.243 56.538 58.000 -0.364 0.000 0.945 189 F CB 0.920 39.309 39.000 -1.018 0.000 1.310 189 F HN 0.519 nan 8.300 nan 0.000 0.467 190 D N -0.679 119.812 120.400 0.152 0.000 2.687 190 D HA 0.294 4.934 4.640 -0.000 0.000 0.264 190 D C -1.385 174.829 176.300 -0.143 0.000 1.091 190 D CA -1.252 52.802 54.000 0.091 0.000 1.123 190 D CB 0.631 41.414 40.800 -0.028 0.000 1.407 190 D HN 0.762 nan 8.370 nan 0.000 0.591 191 K N 0.225 120.239 120.400 -0.643 0.000 2.504 191 K HA 0.083 4.403 4.320 -0.000 0.000 0.278 191 K C -2.186 173.990 176.600 -0.706 0.000 1.025 191 K CA -0.790 54.626 56.287 -1.452 0.000 1.093 191 K CB -0.122 31.705 32.500 -1.122 0.000 0.873 191 K HN 0.159 nan 8.250 nan 0.000 0.483 192 P HA -0.103 nan 4.420 nan 0.000 0.266 192 P C 0.159 177.334 177.300 -0.208 0.000 1.195 192 P CA -0.224 62.708 63.100 -0.280 0.000 0.768 192 P CB 0.852 32.440 31.700 -0.188 0.000 0.838 193 V N -0.273 119.568 119.914 -0.122 0.000 3.484 193 V HA 0.127 4.247 4.120 -0.000 0.000 0.252 193 V C 0.895 176.960 176.094 -0.049 0.000 1.282 193 V CA 0.293 62.541 62.300 -0.087 0.000 1.104 193 V CB -0.334 31.447 31.823 -0.070 0.000 0.868 193 V HN 0.495 nan 8.190 nan 0.000 0.457 194 S N 3.787 119.467 115.700 -0.034 0.000 2.575 194 S HA 0.145 4.615 4.470 -0.000 0.000 0.295 194 S C -0.473 174.120 174.600 -0.011 0.000 1.267 194 S CA -0.117 58.076 58.200 -0.012 0.000 1.074 194 S CB 0.830 64.031 63.200 0.002 0.000 0.829 194 S HN 0.535 nan 8.310 nan 0.000 0.497 195 P HA -0.065 nan 4.420 nan 0.000 0.226 195 P C 1.360 178.665 177.300 0.009 0.000 1.153 195 P CA 0.755 63.853 63.100 -0.003 0.000 0.777 195 P CB 0.023 31.720 31.700 -0.006 0.000 0.794 196 L N -1.645 119.586 121.223 0.014 0.000 2.201 196 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 196 L C 2.268 179.159 176.870 0.035 0.000 1.105 196 L CA 0.931 55.787 54.840 0.026 0.000 0.775 196 L CB -0.763 41.313 42.059 0.029 0.000 0.913 196 L HN 0.005 nan 8.230 nan 0.000 0.440 197 L N -0.566 120.673 121.223 0.027 0.000 2.221 197 L HA -0.041 4.299 4.340 -0.000 0.000 0.202 197 L C 2.844 179.735 176.870 0.035 0.000 1.074 197 L CA 1.956 56.816 54.840 0.033 0.000 0.795 197 L CB -1.144 40.926 42.059 0.018 0.000 0.960 197 L HN 0.319 nan 8.230 nan 0.000 0.458 198 T N -3.120 111.443 114.554 0.015 0.000 2.867 198 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 198 T C 1.852 176.574 174.700 0.037 0.000 1.057 198 T CA 0.970 63.081 62.100 0.018 0.000 1.136 198 T CB -0.440 68.424 68.868 -0.006 0.000 0.874 198 T HN 0.167 nan 8.240 nan 0.000 0.466 199 A N 1.333 124.173 122.820 0.034 0.000 2.121 199 A HA 0.560 4.880 4.320 -0.000 0.000 0.218 199 A C 2.433 180.055 177.584 0.064 0.000 1.154 199 A CA 1.109 53.169 52.037 0.039 0.000 0.679 199 A CB -0.873 18.143 19.000 0.027 0.000 0.795 199 A HN 0.768 nan 8.150 nan 0.000 0.458 200 A N -1.502 121.367 122.820 0.081 0.000 2.337 200 A HA 0.443 4.763 4.320 -0.000 0.000 0.227 200 A C 1.621 179.297 177.584 0.152 0.000 1.259 200 A CA 0.921 53.034 52.037 0.127 0.000 0.870 200 A CB -0.997 18.075 19.000 0.121 0.000 0.927 200 A HN 1.749 nan 8.150 nan 0.000 0.497 201 G N -0.691 108.181 108.800 0.121 0.000 2.179 201 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 201 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 201 G C 0.647 175.622 174.900 0.124 0.000 1.010 201 G CA 0.660 45.837 45.100 0.128 0.000 0.736 201 G HN 0.457 nan 8.290 nan 0.000 0.513 202 M N -0.243 119.423 119.600 0.110 0.000 2.628 202 M HA 0.336 4.816 4.480 -0.000 0.000 0.232 202 M C 2.000 178.402 176.300 0.170 0.000 1.128 202 M CA 1.124 56.498 55.300 0.123 0.000 1.040 202 M CB 0.354 33.013 32.600 0.098 0.000 1.608 202 M HN 0.527 nan 8.290 nan 0.000 0.507 203 A N 0.041 122.951 122.820 0.150 0.000 2.508 203 A HA 0.290 4.610 4.320 -0.000 0.000 0.257 203 A C 0.445 178.183 177.584 0.256 0.000 1.226 203 A CA -0.457 51.695 52.037 0.193 0.000 0.947 203 A CB 0.186 19.190 19.000 0.007 0.000 1.079 203 A HN 0.280 nan 8.150 nan 0.000 0.531 204 R N 1.410 122.032 120.500 0.203 0.000 2.679 204 R HA 0.194 4.534 4.340 -0.000 0.000 0.268 204 R C -0.169 176.247 176.300 0.194 0.000 1.044 204 R CA 0.630 56.833 56.100 0.171 0.000 1.105 204 R CB 0.064 30.442 30.300 0.131 0.000 0.989 204 R HN 0.367 nan 8.270 nan 0.000 0.447 205 D N -0.400 120.094 120.400 0.157 0.000 3.039 205 D HA -0.262 4.378 4.640 -0.000 0.000 0.222 205 D C -0.521 175.864 176.300 0.141 0.000 1.179 205 D CA 0.875 54.948 54.000 0.122 0.000 0.880 205 D CB -0.779 40.065 40.800 0.072 0.000 1.115 205 D HN 0.550 nan 8.370 nan 0.000 0.416 206 W N 2.390 123.713 121.300 0.039 0.000 2.257 206 W HA 0.071 4.731 4.660 -0.000 0.000 0.337 206 W C -1.324 175.211 176.519 0.027 0.000 1.321 206 W CA -0.303 57.066 57.345 0.040 0.000 1.267 206 W CB 0.324 29.808 29.460 0.041 0.000 1.187 206 W HN 0.008 nan 8.180 nan 0.000 0.565 207 P HA -0.006 nan 4.420 nan 0.000 0.263 207 P C -0.052 176.952 177.300 -0.494 0.000 1.448 207 P CA -0.020 62.559 63.100 -0.867 0.000 0.983 207 P CB -0.057 31.295 31.700 -0.579 0.000 1.481 208 D N 1.756 122.011 120.400 -0.242 0.000 2.581 208 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 208 D C 0.967 177.171 176.300 -0.160 0.000 1.145 208 D CA 1.348 55.262 54.000 -0.143 0.000 0.866 208 D CB 0.479 41.243 40.800 -0.061 0.000 1.151 208 D HN 0.246 nan 8.370 nan 0.000 0.500 209 A N 3.420 126.174 122.820 -0.109 0.000 2.979 209 A HA -0.242 4.078 4.320 -0.000 0.000 0.260 209 A C 0.323 177.871 177.584 -0.060 0.000 1.282 209 A CA 1.069 53.067 52.037 -0.065 0.000 0.971 209 A CB -0.988 17.980 19.000 -0.055 0.000 1.124 209 A HN 0.631 nan 8.150 nan 0.000 0.826 210 R N -0.315 120.092 120.500 -0.156 0.000 2.486 210 R HA 0.724 5.064 4.340 -0.000 0.000 0.286 210 R C 0.473 176.789 176.300 0.027 0.000 0.999 210 R CA 0.248 56.300 56.100 -0.081 0.000 0.993 210 R CB 1.096 31.216 30.300 -0.301 0.000 1.084 210 R HN 1.139 nan 8.270 nan 0.000 0.487 211 G N 0.637 109.564 108.800 0.212 0.000 2.649 211 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 211 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 211 G C -1.310 173.734 174.900 0.241 0.000 1.426 211 G CA -0.710 44.432 45.100 0.069 0.000 0.794 211 G HN 0.368 nan 8.290 nan 0.000 0.483 212 I N -0.274 120.315 120.570 0.031 0.000 2.545 212 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 212 I C -1.397 174.986 176.117 0.444 0.000 1.040 212 I CA -0.566 60.934 61.300 0.333 0.000 1.068 212 I CB 2.678 40.790 38.000 0.187 0.000 1.251 212 I HN 0.654 nan 8.210 nan 0.000 0.424 213 W N 6.956 128.466 121.300 0.350 0.000 2.998 213 W HA 0.596 5.256 4.660 -0.000 0.000 0.335 213 W C -1.357 175.271 176.519 0.180 0.000 1.110 213 W CA -0.224 57.288 57.345 0.279 0.000 1.230 213 W CB 1.218 30.866 29.460 0.312 0.000 1.405 213 W HN 0.630 nan 8.180 nan 0.000 0.493 214 H N 2.092 120.752 119.070 -0.683 0.000 3.012 214 H HA 0.506 5.062 4.556 -0.000 0.000 0.367 214 H C -0.468 174.142 175.328 -1.198 0.000 1.211 214 H CA -1.230 54.347 56.048 -0.784 0.000 1.139 214 H CB 0.701 30.254 29.762 -0.348 0.000 1.838 214 H HN 0.425 nan 8.280 nan 0.000 0.550 215 N N 1.349 119.695 118.700 -0.590 0.000 2.354 215 N HA -0.011 4.729 4.740 -0.000 0.000 0.246 215 N C 0.191 175.733 175.510 0.053 0.000 1.285 215 N CA -0.333 52.550 53.050 -0.278 0.000 0.925 215 N CB 0.336 38.873 38.487 0.083 0.000 1.174 215 N HN 0.747 nan 8.380 nan 0.000 0.478 216 N N 0.280 119.008 118.700 0.046 0.000 2.149 216 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 216 N C 0.834 176.413 175.510 0.116 0.000 1.019 216 N CA 1.451 54.563 53.050 0.103 0.000 0.857 216 N CB -0.225 38.300 38.487 0.063 0.000 0.997 216 N HN 0.856 nan 8.380 nan 0.000 0.426 217 E N 1.321 121.579 120.200 0.097 0.000 2.494 217 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 217 E C -0.444 176.218 176.600 0.103 0.000 1.074 217 E CA -0.003 56.449 56.400 0.086 0.000 0.867 217 E CB -0.222 29.522 29.700 0.073 0.000 0.924 217 E HN 0.098 nan 8.360 nan 0.000 0.502 218 K N 0.616 121.094 120.400 0.131 0.000 3.148 218 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 218 K C 0.227 176.960 176.600 0.222 0.000 0.996 218 K CA 0.742 57.136 56.287 0.179 0.000 0.737 218 K CB -2.039 30.549 32.500 0.147 0.000 1.308 218 K HN 0.471 nan 8.250 nan 0.000 0.470 219 S N -0.967 114.845 115.700 0.187 0.000 2.666 219 S HA 0.264 4.734 4.470 -0.000 0.000 0.239 219 S C -0.246 174.528 174.600 0.291 0.000 1.031 219 S CA -0.566 57.753 58.200 0.198 0.000 1.015 219 S CB 0.318 63.610 63.200 0.154 0.000 0.981 219 S HN 0.273 nan 8.310 nan 0.000 0.547 220 F N 1.756 121.736 119.950 0.051 0.000 2.579 220 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 220 F C -1.215 174.624 175.800 0.065 0.000 1.162 220 F CA -1.549 56.514 58.000 0.105 0.000 0.946 220 F CB 1.598 40.729 39.000 0.218 0.000 1.211 220 F HN 0.100 nan 8.300 nan 0.000 0.447 221 L N 7.004 128.058 121.223 -0.282 0.000 2.346 221 L HA 0.667 5.006 4.340 -0.000 0.000 0.276 221 L C -1.292 175.406 176.870 -0.286 0.000 1.006 221 L CA -0.731 53.915 54.840 -0.323 0.000 0.817 221 L CB 1.989 43.706 42.059 -0.571 0.000 1.272 221 L HN 0.554 nan 8.230 nan 0.000 0.421 222 I N 2.982 123.582 120.570 0.049 0.000 2.478 222 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 222 I C -1.347 175.002 176.117 0.386 0.000 1.042 222 I CA -0.529 60.810 61.300 0.066 0.000 1.067 222 I CB 2.110 40.135 38.000 0.042 0.000 1.233 222 I HN 0.487 nan 8.210 nan 0.000 0.431 223 W N 6.135 127.487 121.300 0.087 0.000 2.391 223 W HA 0.493 5.153 4.660 -0.000 0.000 0.311 223 W C -0.484 176.083 176.519 0.079 0.000 1.087 223 W CA -0.972 56.458 57.345 0.142 0.000 1.209 223 W CB 1.384 30.818 29.460 -0.043 0.000 1.273 223 W HN -0.010 nan 8.180 nan 0.000 0.482 224 V N 5.438 125.581 119.914 0.381 0.000 2.370 224 V HA 0.190 4.310 4.120 -0.000 0.000 0.279 224 V C 0.329 176.507 176.094 0.140 0.000 1.029 224 V CA -0.929 61.508 62.300 0.228 0.000 0.870 224 V CB 0.991 32.971 31.823 0.261 0.000 0.984 224 V HN 0.656 nan 8.190 nan 0.000 0.451 225 N N 2.715 121.466 118.700 0.084 0.000 2.754 225 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 225 N C 0.877 176.406 175.510 0.031 0.000 1.093 225 N CA 1.383 54.470 53.050 0.061 0.000 0.699 225 N CB -0.395 38.107 38.487 0.024 0.000 1.016 225 N HN 0.927 nan 8.380 nan 0.000 0.552 226 E N 1.096 121.267 120.200 -0.049 0.000 2.402 226 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 226 E C 0.992 177.614 176.600 0.037 0.000 0.823 226 E CA 0.540 56.870 56.400 -0.117 0.000 1.205 226 E CB 0.096 29.438 29.700 -0.597 0.000 1.431 226 E HN 0.543 nan 8.360 nan 0.000 0.518 227 E N 0.199 120.410 120.200 0.017 0.000 2.451 227 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 227 E C -0.422 176.199 176.600 0.036 0.000 1.027 227 E CA -0.093 56.336 56.400 0.049 0.000 0.914 227 E CB 0.604 30.336 29.700 0.053 0.000 1.054 227 E HN 0.034 nan 8.360 nan 0.000 0.461 228 D N -0.957 119.463 120.400 0.034 0.000 2.725 228 D HA 0.109 4.749 4.640 -0.000 0.000 0.292 228 D C 0.115 176.461 176.300 0.076 0.000 1.288 228 D CA -0.647 53.352 54.000 -0.001 0.000 0.784 228 D CB 0.645 41.432 40.800 -0.022 0.000 1.308 228 D HN 0.036 nan 8.370 nan 0.000 0.429 229 H N -0.413 118.651 119.070 -0.009 0.000 2.319 229 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 229 H C 0.669 175.988 175.328 -0.014 0.000 1.092 229 H CA 1.559 57.597 56.048 -0.016 0.000 1.302 229 H CB 0.385 30.135 29.762 -0.020 0.000 1.373 229 H HN 0.316 nan 8.280 nan 0.000 0.497 230 T N -1.213 113.402 114.554 0.101 0.000 2.933 230 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 230 T C -0.817 173.878 174.700 -0.010 0.000 1.092 230 T CA -1.279 60.845 62.100 0.039 0.000 1.008 230 T CB 3.012 71.868 68.868 -0.020 0.000 1.102 230 T HN 0.004 nan 8.240 nan 0.000 0.469 231 R N 2.014 122.520 120.500 0.010 0.000 2.409 231 R HA 0.616 4.956 4.340 -0.000 0.000 0.313 231 R C -1.080 175.130 176.300 -0.151 0.000 0.953 231 R CA -0.753 55.313 56.100 -0.056 0.000 0.849 231 R CB 1.805 32.097 30.300 -0.014 0.000 1.171 231 R HN 0.654 nan 8.270 nan 0.000 0.458 232 V N 5.629 125.442 119.914 -0.169 0.000 2.394 232 V HA 0.542 4.662 4.120 -0.000 0.000 0.282 232 V C 0.365 176.377 176.094 -0.137 0.000 1.031 232 V CA -0.574 61.583 62.300 -0.239 0.000 0.881 232 V CB 1.597 33.268 31.823 -0.252 0.000 0.982 232 V HN 0.554 nan 8.190 nan 0.000 0.451 233 I N 3.389 123.804 120.570 -0.258 0.000 2.533 233 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 233 I C -0.264 175.875 176.117 0.036 0.000 1.056 233 I CA -0.284 60.953 61.300 -0.105 0.000 1.057 233 I CB 2.261 40.097 38.000 -0.273 0.000 1.240 233 I HN 0.557 nan 8.210 nan 0.000 0.423 234 S N 8.027 123.881 115.700 0.256 0.000 2.498 234 S HA 0.844 5.314 4.470 -0.000 0.000 0.317 234 S C -0.575 174.126 174.600 0.168 0.000 1.090 234 S CA -0.640 57.776 58.200 0.359 0.000 1.089 234 S CB 0.644 64.152 63.200 0.513 0.000 0.997 234 S HN 0.622 nan 8.310 nan 0.000 0.470 235 M N 2.796 122.484 119.600 0.148 0.000 2.618 235 M HA 0.731 5.211 4.480 -0.000 0.000 0.281 235 M C -1.430 174.929 176.300 0.099 0.000 1.267 235 M CA -0.701 54.655 55.300 0.092 0.000 0.845 235 M CB 2.127 34.773 32.600 0.076 0.000 1.732 235 M HN 0.524 nan 8.290 nan 0.000 0.461 236 E N 0.673 120.913 120.200 0.066 0.000 2.388 236 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 236 E C -1.789 174.838 176.600 0.046 0.000 1.019 236 E CA -0.859 55.577 56.400 0.059 0.000 0.806 236 E CB 3.268 32.992 29.700 0.039 0.000 1.246 236 E HN 0.644 nan 8.360 nan 0.000 0.443 237 K N 0.715 121.145 120.400 0.050 0.000 2.185 237 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 237 K C 0.246 176.881 176.600 0.057 0.000 1.013 237 K CA 0.610 56.929 56.287 0.053 0.000 0.943 237 K CB 1.220 33.752 32.500 0.054 0.000 0.998 237 K HN 0.747 nan 8.250 nan 0.000 0.468 238 G N 0.358 109.203 108.800 0.076 0.000 2.500 238 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 238 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 238 G C 0.065 175.036 174.900 0.117 0.000 1.283 238 G CA -0.484 44.675 45.100 0.098 0.000 0.960 238 G HN 0.730 nan 8.290 nan 0.000 0.528 239 G N -0.684 108.187 108.800 0.118 0.000 4.100 239 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 239 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 239 G C 0.245 175.031 174.900 -0.189 0.000 1.040 239 G CA 0.607 45.818 45.100 0.185 0.000 0.829 239 G HN 0.767 nan 8.290 nan 0.000 0.505 240 N N 1.127 119.574 118.700 -0.421 0.000 3.245 240 N HA 0.125 4.865 4.740 -0.000 0.000 0.296 240 N C 1.874 177.187 175.510 -0.329 0.000 1.254 240 N CA -0.523 52.111 53.050 -0.692 0.000 1.190 240 N CB 0.232 38.316 38.487 -0.672 0.000 1.460 240 N HN 0.149 nan 8.380 nan 0.000 0.538 241 M N 1.809 121.223 119.600 -0.311 0.000 2.144 241 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 241 M C 1.982 178.223 176.300 -0.099 0.000 1.067 241 M CA 1.809 57.013 55.300 -0.159 0.000 1.095 241 M CB -0.209 32.261 32.600 -0.217 0.000 1.365 241 M HN 0.271 nan 8.290 nan 0.000 0.406 242 K N -0.680 119.627 120.400 -0.155 0.000 2.032 242 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 242 K C 2.356 178.973 176.600 0.028 0.000 1.048 242 K CA 1.848 58.120 56.287 -0.026 0.000 0.927 242 K CB -0.266 32.206 32.500 -0.047 0.000 0.712 242 K HN 0.422 nan 8.250 nan 0.000 0.441 243 R N 0.188 120.663 120.500 -0.042 0.000 2.115 243 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 243 R C 2.036 178.356 176.300 0.032 0.000 1.100 243 R CA 0.999 57.091 56.100 -0.012 0.000 0.980 243 R CB -0.017 30.255 30.300 -0.047 0.000 0.875 243 R HN 0.055 nan 8.270 nan 0.000 0.445 244 V N 0.714 120.654 119.914 0.042 0.000 2.343 244 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 244 V C 1.974 178.188 176.094 0.200 0.000 1.051 244 V CA 1.724 64.085 62.300 0.101 0.000 1.036 244 V CB -0.605 31.262 31.823 0.074 0.000 0.654 244 V HN 0.314 nan 8.190 nan 0.000 0.451 245 F N 1.046 121.003 119.950 0.012 0.000 2.259 245 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 245 F C 2.294 178.171 175.800 0.129 0.000 1.088 245 F CA 1.463 59.496 58.000 0.055 0.000 1.358 245 F CB -0.217 38.780 39.000 -0.005 0.000 1.040 245 F HN 0.259 nan 8.300 nan 0.000 0.505 246 E N -0.253 119.965 120.200 0.029 0.000 2.072 246 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 246 E C 2.305 178.844 176.600 -0.101 0.000 0.985 246 E CA 1.034 57.381 56.400 -0.088 0.000 0.801 246 E CB -0.260 29.422 29.700 -0.030 0.000 0.750 246 E HN 0.334 nan 8.360 nan 0.000 0.452 247 R N 0.334 120.809 120.500 -0.042 0.000 2.081 247 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 247 R C 2.199 178.415 176.300 -0.140 0.000 1.131 247 R CA 1.116 57.148 56.100 -0.114 0.000 0.960 247 R CB -0.300 29.960 30.300 -0.066 0.000 0.856 247 R HN 0.136 nan 8.270 nan 0.000 0.436 248 F N 0.733 120.620 119.950 -0.106 0.000 2.069 248 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 248 F C 2.168 177.901 175.800 -0.112 0.000 1.113 248 F CA 1.849 59.860 58.000 0.019 0.000 1.214 248 F CB -0.645 38.414 39.000 0.099 0.000 0.978 248 F HN 0.076 nan 8.300 nan 0.000 0.474 249 C N 0.474 119.663 119.300 -0.185 0.000 2.425 249 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 249 C C 2.835 177.680 174.990 -0.241 0.000 1.280 249 C CA 1.195 60.033 59.018 -0.300 0.000 1.744 249 C CB -1.364 26.144 27.740 -0.387 0.000 1.989 249 C HN 0.506 nan 8.230 nan 0.000 0.491 250 R N 0.812 121.178 120.500 -0.223 0.000 2.066 250 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 250 R C 2.366 178.532 176.300 -0.223 0.000 1.131 250 R CA 1.767 57.750 56.100 -0.195 0.000 0.955 250 R CB -0.671 29.520 30.300 -0.181 0.000 0.851 250 R HN 0.559 nan 8.270 nan 0.000 0.432 251 G N 0.777 109.367 108.800 -0.350 0.000 2.418 251 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 251 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 251 G C 1.433 176.289 174.900 -0.074 0.000 1.158 251 G CA 0.538 45.428 45.100 -0.349 0.000 0.771 251 G HN 0.222 nan 8.290 nan 0.000 0.545 252 L N -0.216 120.931 121.223 -0.127 0.000 2.056 252 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 252 L C 2.979 179.826 176.870 -0.039 0.000 1.078 252 L CA 1.228 56.002 54.840 -0.110 0.000 0.749 252 L CB -0.215 41.659 42.059 -0.308 0.000 0.901 252 L HN 0.189 nan 8.230 nan 0.000 0.433 253 K N -0.625 119.726 120.400 -0.081 0.000 2.148 253 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 253 K C 2.022 178.585 176.600 -0.062 0.000 1.050 253 K CA 0.980 57.232 56.287 -0.058 0.000 0.942 253 K CB 0.022 32.478 32.500 -0.073 0.000 0.724 253 K HN 0.059 nan 8.250 nan 0.000 0.446 254 E N 0.797 120.954 120.200 -0.072 0.000 2.072 254 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 254 E C 1.815 178.374 176.600 -0.069 0.000 0.982 254 E CA 0.784 57.142 56.400 -0.070 0.000 0.803 254 E CB -0.057 29.599 29.700 -0.074 0.000 0.755 254 E HN -0.042 nan 8.360 nan 0.000 0.453 255 V N 0.822 120.705 119.914 -0.050 0.000 2.358 255 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 255 V C 2.404 178.435 176.094 -0.105 0.000 1.047 255 V CA 2.125 64.389 62.300 -0.059 0.000 1.035 255 V CB -0.467 31.356 31.823 -0.001 0.000 0.658 255 V HN 0.377 nan 8.190 nan 0.000 0.452 256 E N 0.050 120.186 120.200 -0.106 0.000 2.106 256 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 256 E C 2.497 178.953 176.600 -0.240 0.000 0.984 256 E CA 0.966 57.170 56.400 -0.327 0.000 0.806 256 E CB -0.107 29.458 29.700 -0.225 0.000 0.750 256 E HN 0.357 nan 8.360 nan 0.000 0.458 257 R N 0.428 120.843 120.500 -0.141 0.000 2.073 257 R HA -0.129 4.210 4.340 -0.000 0.000 0.234 257 R C 2.488 178.726 176.300 -0.103 0.000 1.134 257 R CA 1.288 57.322 56.100 -0.109 0.000 0.952 257 R CB -0.414 29.838 30.300 -0.080 0.000 0.850 257 R HN 0.309 nan 8.270 nan 0.000 0.433 258 L N 0.945 122.106 121.223 -0.103 0.000 2.131 258 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 258 L C 2.447 179.264 176.870 -0.088 0.000 1.092 258 L CA 1.107 55.893 54.840 -0.090 0.000 0.759 258 L CB -0.408 41.594 42.059 -0.095 0.000 0.903 258 L HN 0.314 nan 8.230 nan 0.000 0.435 259 I N -3.557 116.937 120.570 -0.127 0.000 2.716 259 I HA -0.156 4.014 4.170 -0.000 0.000 0.259 259 I C 2.164 178.278 176.117 -0.004 0.000 1.172 259 I CA 0.902 62.154 61.300 -0.080 0.000 1.478 259 I CB -0.399 37.507 38.000 -0.157 0.000 1.104 259 I HN 0.230 nan 8.210 nan 0.000 0.439 260 Q N 1.336 121.088 119.800 -0.081 0.000 2.297 260 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 260 Q C 1.917 177.896 176.000 -0.034 0.000 0.962 260 Q CA 1.279 57.045 55.803 -0.060 0.000 0.879 260 Q CB -0.104 28.574 28.738 -0.101 0.000 0.947 260 Q HN 0.648 nan 8.270 nan 0.000 0.462 261 E N 0.506 120.688 120.200 -0.031 0.000 2.150 261 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 261 E C 1.169 177.769 176.600 0.001 0.000 0.985 261 E CA 0.583 56.969 56.400 -0.023 0.000 0.814 261 E CB 0.366 30.049 29.700 -0.028 0.000 0.752 261 E HN 0.089 nan 8.360 nan 0.000 0.466 262 R N -0.965 119.566 120.500 0.050 0.000 2.388 262 R HA 0.157 4.497 4.340 -0.000 0.000 0.247 262 R C 0.909 177.244 176.300 0.059 0.000 0.931 262 R CA 0.655 56.815 56.100 0.100 0.000 1.082 262 R CB 0.774 31.192 30.300 0.195 0.000 1.135 262 R HN 0.276 nan 8.270 nan 0.000 0.525 263 G N 0.240 109.024 108.800 -0.027 0.000 2.157 263 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 263 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 263 G C -0.451 174.267 174.900 -0.303 0.000 0.982 263 G CA -0.100 44.883 45.100 -0.195 0.000 0.650 263 G HN 0.271 nan 8.290 nan 0.000 0.527 264 W N 0.542 121.791 121.300 -0.086 0.000 2.509 264 W HA 0.767 5.427 4.660 -0.000 0.000 0.351 264 W C 0.557 177.001 176.519 -0.125 0.000 1.107 264 W CA -0.760 56.534 57.345 -0.084 0.000 1.264 264 W CB 0.939 30.348 29.460 -0.085 0.000 1.312 264 W HN 0.129 nan 8.180 nan 0.000 0.608 265 E N 0.431 120.736 120.200 0.175 0.000 2.392 265 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 265 E C -1.368 175.330 176.600 0.163 0.000 0.924 265 E CA -1.149 55.280 56.400 0.048 0.000 0.784 265 E CB 1.845 31.592 29.700 0.080 0.000 1.292 265 E HN 0.013 nan 8.360 nan 0.000 0.447 266 F N 0.966 121.021 119.950 0.174 0.000 2.371 266 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 266 F C 0.763 176.726 175.800 0.272 0.000 1.107 266 F CA -0.691 57.437 58.000 0.213 0.000 1.137 266 F CB 0.528 39.676 39.000 0.246 0.000 1.214 266 F HN 0.216 nan 8.300 nan 0.000 0.536 267 M N 2.517 122.399 119.600 0.471 0.000 2.184 267 M HA 0.134 4.614 4.480 -0.000 0.000 0.351 267 M C -1.083 175.457 176.300 0.401 0.000 1.395 267 M CA 0.504 56.003 55.300 0.333 0.000 1.117 267 M CB 0.374 33.095 32.600 0.202 0.000 1.708 267 M HN 0.702 nan 8.290 nan 0.000 0.468 268 W N 5.370 126.718 121.300 0.080 0.000 3.363 268 W HA 0.474 5.134 4.660 0.000 0.000 0.306 268 W C -1.820 174.651 176.519 -0.081 0.000 1.253 268 W CA -0.534 56.770 57.345 -0.069 0.000 1.195 268 W CB 1.255 30.629 29.460 -0.143 0.000 1.366 268 W HN 0.723 nan 8.180 nan 0.000 0.551 269 N N 1.072 119.112 118.700 -1.101 0.000 2.591 269 N HA 0.232 4.972 4.740 -0.000 0.000 0.263 269 N C -0.018 174.511 175.510 -1.635 0.000 1.308 269 N CA -0.362 52.066 53.050 -1.036 0.000 0.837 269 N CB 1.396 39.623 38.487 -0.433 0.000 1.548 269 N HN 0.584 nan 8.380 nan 0.000 0.493 270 E N -0.106 119.472 120.200 -1.037 0.000 2.338 270 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 270 E C 1.146 177.535 176.600 -0.352 0.000 1.007 270 E CA 0.837 56.860 56.400 -0.628 0.000 0.849 270 E CB -0.131 29.472 29.700 -0.161 0.000 0.774 270 E HN 0.732 nan 8.360 nan 0.000 0.506 271 R N 0.723 121.036 120.500 -0.312 0.000 2.223 271 R HA 0.147 4.487 4.340 -0.000 0.000 0.198 271 R C 1.713 177.936 176.300 -0.129 0.000 0.984 271 R CA 0.463 56.482 56.100 -0.135 0.000 1.018 271 R CB -0.040 30.203 30.300 -0.095 0.000 0.945 271 R HN 0.194 nan 8.270 nan 0.000 0.479 272 L N 0.492 121.500 121.223 -0.359 0.000 2.858 272 L HA 0.373 4.713 4.340 -0.000 0.000 0.251 272 L C 0.858 177.347 176.870 -0.634 0.000 1.149 272 L CA 0.145 54.712 54.840 -0.455 0.000 0.955 272 L CB 0.709 42.475 42.059 -0.487 0.000 1.289 272 L HN 0.529 nan 8.230 nan 0.000 0.542 273 G N 0.207 108.557 108.800 -0.751 0.000 2.547 273 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.271 273 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.271 273 G C -0.477 173.999 174.900 -0.707 0.000 1.209 273 G CA -0.189 44.445 45.100 -0.776 0.000 0.959 273 G HN 0.048 nan 8.290 nan 0.000 0.563 274 Y N 0.463 120.697 120.300 -0.110 0.000 2.425 274 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 274 Y C 1.380 177.174 175.900 -0.177 0.000 1.157 274 Y CA -0.041 58.054 58.100 -0.010 0.000 1.372 274 Y CB 0.539 39.018 38.460 0.032 0.000 1.253 274 Y HN 0.443 nan 8.280 nan 0.000 0.536 275 I N 5.352 125.930 120.570 0.014 0.000 2.342 275 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 275 I C -0.353 175.746 176.117 -0.031 0.000 1.010 275 I CA -0.060 61.175 61.300 -0.108 0.000 1.308 275 I CB 0.502 38.434 38.000 -0.113 0.000 1.400 275 I HN 0.412 nan 8.210 nan 0.000 0.488 276 L N 3.906 125.110 121.223 -0.031 0.000 2.277 276 L HA 0.368 4.708 4.340 -0.000 0.000 0.254 276 L C 1.337 178.252 176.870 0.075 0.000 1.044 276 L CA -0.528 54.308 54.840 -0.007 0.000 0.842 276 L CB 2.016 44.069 42.059 -0.009 0.000 1.422 276 L HN 0.571 nan 8.230 nan 0.000 0.422 277 T N -2.052 112.521 114.554 0.031 0.000 2.904 277 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 277 T C 0.556 175.346 174.700 0.149 0.000 1.059 277 T CA 0.543 62.680 62.100 0.062 0.000 1.137 277 T CB -0.054 68.808 68.868 -0.011 0.000 0.879 277 T HN 0.446 nan 8.240 nan 0.000 0.467 278 C N 2.449 121.837 119.300 0.147 0.000 2.295 278 C HA 0.622 5.082 4.460 -0.000 0.000 0.331 278 C C -1.327 173.806 174.990 0.239 0.000 1.280 278 C CA -2.079 57.047 59.018 0.181 0.000 1.746 278 C CB 1.174 28.986 27.740 0.121 0.000 2.328 278 C HN 0.335 nan 8.230 nan 0.000 0.521 279 P HA -0.139 nan 4.420 nan 0.000 0.220 279 P C 1.509 179.006 177.300 0.328 0.000 1.144 279 P CA 1.820 65.151 63.100 0.385 0.000 0.800 279 P CB 0.056 32.026 31.700 0.449 0.000 0.772 280 S N -2.085 113.747 115.700 0.219 0.000 2.481 280 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 280 S C 1.486 176.211 174.600 0.209 0.000 0.996 280 S CA 0.691 58.989 58.200 0.162 0.000 0.942 280 S CB -0.829 62.398 63.200 0.045 0.000 0.768 280 S HN 0.093 nan 8.310 nan 0.000 0.520 281 N N 0.941 119.727 118.700 0.143 0.000 2.251 281 N HA 0.301 5.041 4.740 -0.000 0.000 0.217 281 N C -0.386 175.123 175.510 -0.001 0.000 1.124 281 N CA -0.135 52.961 53.050 0.076 0.000 0.843 281 N CB -0.026 38.491 38.487 0.051 0.000 1.024 281 N HN 0.279 nan 8.380 nan 0.000 0.501 282 L N 0.045 121.230 121.223 -0.063 0.000 2.468 282 L HA 0.228 4.568 4.340 -0.000 0.000 0.253 282 L C 1.932 178.574 176.870 -0.380 0.000 1.237 282 L CA 1.126 55.807 54.840 -0.266 0.000 0.823 282 L CB -0.675 41.150 42.059 -0.390 0.000 1.124 282 L HN 0.431 nan 8.230 nan 0.000 0.504 283 G N 0.197 108.659 108.800 -0.563 0.000 4.026 283 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.309 283 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.309 283 G C 0.828 175.474 174.900 -0.422 0.000 1.411 283 G CA 1.266 45.800 45.100 -0.943 0.000 1.037 283 G HN 0.942 nan 8.290 nan 0.000 0.687 284 T N -1.328 113.167 114.554 -0.099 0.000 2.990 284 T HA 0.458 4.808 4.350 -0.000 0.000 0.249 284 T C 2.594 177.375 174.700 0.135 0.000 1.039 284 T CA 1.636 63.851 62.100 0.192 0.000 1.036 284 T CB 0.371 69.379 68.868 0.234 0.000 0.994 284 T HN 2.601 nan 8.240 nan 0.000 0.489 285 G N 1.702 110.529 108.800 0.044 0.000 2.269 285 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.277 285 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.277 285 G C -0.080 174.854 174.900 0.057 0.000 1.008 285 G CA 0.664 45.787 45.100 0.039 0.000 0.774 285 G HN 0.806 nan 8.290 nan 0.000 0.511 286 L N -0.126 121.139 121.223 0.069 0.000 2.292 286 L HA 0.737 5.077 4.340 -0.000 0.000 0.284 286 L C 0.451 177.319 176.870 -0.003 0.000 1.065 286 L CA -0.912 53.956 54.840 0.048 0.000 0.806 286 L CB 0.812 42.915 42.059 0.073 0.000 1.175 286 L HN 0.075 nan 8.230 nan 0.000 0.431 287 R N 4.726 125.205 120.500 -0.036 0.000 2.412 287 R HA 0.557 4.897 4.340 -0.000 0.000 0.304 287 R C -1.316 174.932 176.300 -0.087 0.000 1.066 287 R CA -0.529 55.544 56.100 -0.045 0.000 0.923 287 R CB 1.636 31.921 30.300 -0.025 0.000 1.156 287 R HN 0.728 nan 8.270 nan 0.000 0.513 288 A N 1.993 124.755 122.820 -0.097 0.000 2.288 288 A HA 0.813 5.133 4.320 -0.000 0.000 0.320 288 A C -0.147 177.403 177.584 -0.057 0.000 1.217 288 A CA -0.398 51.569 52.037 -0.117 0.000 0.840 288 A CB 1.515 20.412 19.000 -0.171 0.000 1.179 288 A HN 0.754 nan 8.150 nan 0.000 0.504 289 G N -0.127 108.652 108.800 -0.035 0.000 2.645 289 G HA2 0.755 4.715 3.960 -0.000 0.000 0.292 289 G HA3 0.755 4.715 3.960 -0.000 0.000 0.292 289 G C -0.923 173.982 174.900 0.009 0.000 1.415 289 G CA 0.140 45.237 45.100 -0.005 0.000 0.785 289 G HN 1.886 nan 8.290 nan 0.000 0.483 290 V N -3.268 116.659 119.914 0.022 0.000 3.130 290 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 290 V C -1.010 175.181 176.094 0.162 0.000 1.158 290 V CA -1.158 61.163 62.300 0.034 0.000 1.029 290 V CB 1.701 33.489 31.823 -0.059 0.000 1.057 290 V HN 0.878 nan 8.190 nan 0.000 0.436 291 H N 1.722 120.811 119.070 0.031 0.000 2.541 291 H HA 0.712 5.268 4.556 -0.000 0.000 0.316 291 H C -0.855 174.504 175.328 0.053 0.000 1.043 291 H CA -0.386 55.688 56.048 0.044 0.000 1.232 291 H CB 1.887 31.667 29.762 0.030 0.000 1.406 291 H HN 0.726 nan 8.280 nan 0.000 0.469 292 I N 3.140 123.819 120.570 0.182 0.000 2.689 292 I HA 0.272 4.442 4.170 -0.000 0.000 0.299 292 I C -1.004 175.221 176.117 0.180 0.000 1.059 292 I CA -0.974 60.419 61.300 0.155 0.000 1.055 292 I CB 1.853 39.915 38.000 0.103 0.000 1.243 292 I HN 0.441 nan 8.210 nan 0.000 0.425 293 K N 7.539 128.047 120.400 0.180 0.000 2.264 293 K HA 0.481 4.801 4.320 -0.000 0.000 0.277 293 K C -0.931 175.804 176.600 0.224 0.000 1.067 293 K CA -0.165 56.222 56.287 0.168 0.000 0.900 293 K CB 0.902 33.467 32.500 0.108 0.000 1.124 293 K HN 0.494 nan 8.250 nan 0.000 0.469 294 L N 5.459 126.792 121.223 0.183 0.000 2.913 294 L HA 0.193 4.533 4.340 -0.000 0.000 0.283 294 L C -1.585 175.292 176.870 0.012 0.000 1.336 294 L CA -1.285 53.592 54.840 0.060 0.000 0.815 294 L CB 0.926 42.944 42.059 -0.069 0.000 1.188 294 L HN 0.440 nan 8.230 nan 0.000 0.551 295 P HA -0.217 nan 4.420 nan 0.000 0.216 295 P C 1.481 178.762 177.300 -0.031 0.000 1.153 295 P CA 1.518 64.631 63.100 0.022 0.000 0.858 295 P CB 0.577 32.292 31.700 0.025 0.000 0.789 296 L N -1.570 119.627 121.223 -0.045 0.000 2.049 296 L HA -0.096 4.244 4.340 -0.000 0.000 0.203 296 L C 2.787 179.566 176.870 -0.151 0.000 1.074 296 L CA 0.719 55.515 54.840 -0.073 0.000 0.749 296 L CB -1.216 40.813 42.059 -0.050 0.000 0.907 296 L HN -0.056 nan 8.230 nan 0.000 0.439 297 L N 0.421 121.507 121.223 -0.228 0.000 2.079 297 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 297 L C 2.828 179.299 176.870 -0.666 0.000 1.081 297 L CA 2.200 56.813 54.840 -0.377 0.000 0.752 297 L CB -0.630 41.182 42.059 -0.413 0.000 0.896 297 L HN 0.389 nan 8.230 nan 0.000 0.433 298 S N -1.633 113.632 115.700 -0.725 0.000 2.399 298 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 298 S C 1.952 176.412 174.600 -0.234 0.000 1.022 298 S CA 0.708 58.469 58.200 -0.731 0.000 0.983 298 S CB -0.498 62.559 63.200 -0.238 0.000 0.803 298 S HN 0.405 nan 8.310 nan 0.000 0.480 299 K N 1.768 122.083 120.400 -0.141 0.000 2.097 299 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 299 K C 0.822 177.401 176.600 -0.035 0.000 1.049 299 K CA 0.666 56.924 56.287 -0.050 0.000 0.933 299 K CB -0.959 31.517 32.500 -0.040 0.000 0.717 299 K HN 0.548 nan 8.250 nan 0.000 0.442 300 D N 0.920 121.282 120.400 -0.064 0.000 2.449 300 D HA -0.055 4.585 4.640 -0.000 0.000 0.236 300 D C 0.848 177.173 176.300 0.041 0.000 1.149 300 D CA 0.332 54.323 54.000 -0.016 0.000 0.878 300 D CB 0.986 41.770 40.800 -0.026 0.000 1.198 300 D HN 0.116 nan 8.370 nan 0.000 0.446 301 S N 3.071 118.795 115.700 0.039 0.000 2.558 301 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 301 S C 1.490 176.124 174.600 0.058 0.000 0.975 301 S CA 0.076 58.304 58.200 0.048 0.000 0.912 301 S CB 0.169 63.383 63.200 0.024 0.000 0.776 301 S HN 0.478 nan 8.310 nan 0.000 0.526 302 R N -0.577 119.965 120.500 0.070 0.000 2.276 302 R HA 0.270 4.610 4.340 -0.000 0.000 0.196 302 R C 1.526 177.897 176.300 0.117 0.000 0.961 302 R CA 0.209 56.350 56.100 0.068 0.000 1.024 302 R CB -0.371 29.964 30.300 0.058 0.000 0.940 302 R HN 0.381 nan 8.270 nan 0.000 0.480 303 F N 2.898 122.817 119.950 -0.051 0.000 2.063 303 F HA -0.163 4.364 4.527 0.000 0.000 0.298 303 F C -0.993 174.754 175.800 -0.089 0.000 1.109 303 F CA 1.296 59.248 58.000 -0.079 0.000 1.212 303 F CB -1.211 37.720 39.000 -0.115 0.000 0.973 303 F HN -0.087 nan 8.300 nan 0.000 0.480 304 P HA -0.200 nan 4.420 nan 0.000 0.215 304 P C 1.574 178.755 177.300 -0.198 0.000 1.153 304 P CA 2.215 65.145 63.100 -0.284 0.000 0.853 304 P CB -0.067 31.539 31.700 -0.158 0.000 0.788 305 K N -0.165 120.173 120.400 -0.103 0.000 2.148 305 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 305 K C 1.899 178.452 176.600 -0.078 0.000 1.050 305 K CA 1.199 57.441 56.287 -0.076 0.000 0.942 305 K CB -1.091 31.387 32.500 -0.037 0.000 0.724 305 K HN 0.060 nan 8.250 nan 0.000 0.446 306 I N -0.018 120.519 120.570 -0.055 0.000 2.202 306 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 306 I C 1.726 177.782 176.117 -0.102 0.000 1.091 306 I CA 0.543 61.826 61.300 -0.029 0.000 1.368 306 I CB -0.239 37.822 38.000 0.101 0.000 1.058 306 I HN 0.105 nan 8.210 nan 0.000 0.410 307 L N 0.786 121.891 121.223 -0.197 0.000 1.989 307 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 307 L C 2.536 179.302 176.870 -0.174 0.000 1.071 307 L CA 1.855 56.550 54.840 -0.242 0.000 0.749 307 L CB -1.069 40.735 42.059 -0.426 0.000 0.890 307 L HN 0.294 nan 8.230 nan 0.000 0.431 308 E N -0.710 119.393 120.200 -0.163 0.000 2.058 308 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 308 E C 1.818 178.357 176.600 -0.102 0.000 0.997 308 E CA 1.562 57.890 56.400 -0.121 0.000 0.801 308 E CB 0.035 29.672 29.700 -0.106 0.000 0.746 308 E HN 0.452 nan 8.360 nan 0.000 0.450 309 N N 0.073 118.710 118.700 -0.105 0.000 2.309 309 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 309 N C 1.427 176.863 175.510 -0.122 0.000 1.018 309 N CA 0.692 53.679 53.050 -0.105 0.000 0.876 309 N CB 0.016 38.437 38.487 -0.109 0.000 0.972 309 N HN 0.233 nan 8.380 nan 0.000 0.434 310 L N 0.329 121.472 121.223 -0.132 0.000 2.591 310 L HA 0.226 4.566 4.340 -0.000 0.000 0.228 310 L C -0.047 176.764 176.870 -0.099 0.000 1.133 310 L CA -0.009 54.753 54.840 -0.131 0.000 0.880 310 L CB 0.021 42.002 42.059 -0.130 0.000 1.033 310 L HN 0.082 nan 8.230 nan 0.000 0.450 311 R N 0.410 120.855 120.500 -0.092 0.000 3.332 311 R HA -0.146 4.194 4.340 -0.000 0.000 0.263 311 R C -0.777 175.480 176.300 -0.073 0.000 1.053 311 R CA 0.525 56.580 56.100 -0.075 0.000 0.705 311 R CB -2.465 27.798 30.300 -0.060 0.000 1.166 311 R HN 0.326 nan 8.270 nan 0.000 0.427 312 L N 0.373 121.541 121.223 -0.092 0.000 2.333 312 L HA 0.474 4.814 4.340 -0.000 0.000 0.263 312 L C 0.489 177.291 176.870 -0.114 0.000 1.014 312 L CA -0.938 53.847 54.840 -0.091 0.000 0.820 312 L CB 2.187 44.190 42.059 -0.094 0.000 1.352 312 L HN 0.190 nan 8.230 nan 0.000 0.421 313 Q N 1.561 121.304 119.800 -0.094 0.000 2.413 313 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 313 Q C -1.672 174.277 176.000 -0.085 0.000 1.099 313 Q CA -1.077 54.666 55.803 -0.101 0.000 0.814 313 Q CB 2.962 31.660 28.738 -0.066 0.000 1.379 313 Q HN 0.598 nan 8.270 nan 0.000 0.436 314 K N 0.810 121.152 120.400 -0.096 0.000 2.340 314 K HA 0.800 5.120 4.320 -0.000 0.000 0.244 314 K C -0.891 175.737 176.600 0.048 0.000 0.973 314 K CA -0.957 55.316 56.287 -0.024 0.000 0.828 314 K CB 2.478 34.907 32.500 -0.119 0.000 1.226 314 K HN 0.942 nan 8.250 nan 0.000 0.437 315 R N -0.347 120.233 120.500 0.133 0.000 2.762 315 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 315 R C -0.602 175.778 176.300 0.133 0.000 1.038 315 R CA -1.071 55.098 56.100 0.115 0.000 0.906 315 R CB 0.578 30.919 30.300 0.068 0.000 1.259 315 R HN 0.711 nan 8.270 nan 0.000 0.457 316 G N -0.222 108.614 108.800 0.059 0.000 2.582 316 G HA2 0.427 4.387 3.960 -0.000 0.000 0.232 316 G HA3 0.427 4.387 3.960 -0.000 0.000 0.232 316 G C -0.308 174.558 174.900 -0.057 0.000 1.458 316 G CA 0.212 45.297 45.100 -0.026 0.000 1.062 316 G HN 0.568 nan 8.290 nan 0.000 0.566 317 T N -1.737 112.756 114.554 -0.101 0.000 3.409 317 T HA 0.464 4.814 4.350 -0.000 0.000 0.188 317 T C 1.483 176.164 174.700 -0.032 0.000 0.929 317 T CA 1.291 63.337 62.100 -0.090 0.000 1.184 317 T CB 0.157 68.895 68.868 -0.217 0.000 1.570 317 T HN 1.826 nan 8.240 nan 0.000 0.367 318 G N 0.365 109.135 108.800 -0.050 0.000 2.179 318 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 318 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 318 G C 0.884 175.773 174.900 -0.018 0.000 0.990 318 G CA 0.507 45.594 45.100 -0.021 0.000 0.646 318 G HN 0.800 nan 8.290 nan 0.000 0.517 319 G N 0.215 108.981 108.800 -0.057 0.000 2.752 319 G HA2 0.280 4.240 3.960 -0.000 0.000 0.209 319 G HA3 0.280 4.240 3.960 -0.000 0.000 0.209 319 G C 1.551 176.435 174.900 -0.027 0.000 1.392 319 G CA 3.378 48.405 45.100 -0.121 0.000 0.873 319 G HN 1.473 nan 8.290 nan 0.000 0.586 320 V N -2.553 117.348 119.914 -0.022 0.000 3.411 320 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 320 V C 0.478 176.580 176.094 0.013 0.000 1.543 320 V CA 1.020 63.350 62.300 0.049 0.000 1.028 320 V CB 0.492 32.401 31.823 0.144 0.000 0.840 320 V HN 0.630 nan 8.190 nan 0.000 0.435 321 D N -0.169 120.220 120.400 -0.019 0.000 2.559 321 D HA -0.051 4.589 4.640 -0.000 0.000 0.431 321 D C 0.964 177.224 176.300 -0.067 0.000 1.221 321 D CA 0.967 54.948 54.000 -0.031 0.000 1.007 321 D CB 0.013 40.805 40.800 -0.014 0.000 1.539 321 D HN 0.557 nan 8.370 nan 0.000 0.407 322 T N -1.538 112.958 114.554 -0.096 0.000 3.145 322 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 322 T C 0.906 175.487 174.700 -0.198 0.000 1.003 322 T CA 0.135 62.137 62.100 -0.163 0.000 0.901 322 T CB 0.646 69.383 68.868 -0.217 0.000 1.112 322 T HN 0.304 nan 8.240 nan 0.000 0.535 323 A N 1.651 124.390 122.820 -0.136 0.000 2.901 323 A HA 0.560 4.880 4.320 -0.000 0.000 0.289 323 A C 1.521 179.023 177.584 -0.137 0.000 1.779 323 A CA 0.239 52.206 52.037 -0.115 0.000 1.352 323 A CB -1.931 17.030 19.000 -0.065 0.000 1.008 323 A HN 1.741 nan 8.150 nan 0.000 0.596 324 A N 2.168 124.870 122.820 -0.197 0.000 2.640 324 A HA -0.162 4.158 4.320 -0.000 0.000 0.300 324 A C 1.183 178.615 177.584 -0.253 0.000 1.499 324 A CA 1.464 53.353 52.037 -0.246 0.000 0.759 324 A CB -2.429 16.509 19.000 -0.105 0.000 1.048 324 A HN 1.587 nan 8.150 nan 0.000 0.450 325 T N -0.637 113.750 114.554 -0.279 0.000 5.611 325 T HA 0.402 4.752 4.350 -0.000 0.000 0.362 325 T C 1.206 175.776 174.700 -0.217 0.000 0.956 325 T CA 1.074 63.050 62.100 -0.207 0.000 0.994 325 T CB 0.013 68.777 68.868 -0.173 0.000 1.461 325 T HN 1.647 nan 8.240 nan 0.000 0.375 326 G N -1.087 107.611 108.800 -0.169 0.000 3.058 326 G HA2 0.474 4.434 3.960 -0.000 0.000 0.316 326 G HA3 0.474 4.434 3.960 -0.000 0.000 0.316 326 G C 0.824 175.644 174.900 -0.134 0.000 0.951 326 G CA 0.143 45.168 45.100 -0.125 0.000 1.535 326 G HN 1.412 nan 8.290 nan 0.000 0.500 327 G N 0.163 108.842 108.800 -0.202 0.000 2.175 327 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 327 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 327 G C 0.216 175.017 174.900 -0.166 0.000 0.982 327 G CA 0.157 45.211 45.100 -0.076 0.000 0.641 327 G HN 1.074 nan 8.290 nan 0.000 0.527 328 V N 1.340 120.991 119.914 -0.438 0.000 2.370 328 V HA 0.777 4.897 4.120 -0.000 0.000 0.279 328 V C -0.037 175.699 176.094 -0.597 0.000 1.029 328 V CA -0.437 61.668 62.300 -0.324 0.000 0.870 328 V CB 0.803 32.482 31.823 -0.240 0.000 0.984 328 V HN 0.230 nan 8.190 nan 0.000 0.451 329 F N 1.759 121.687 119.950 -0.037 0.000 2.631 329 F HA 0.524 5.051 4.527 -0.000 0.000 0.328 329 F C 0.108 175.895 175.800 -0.022 0.000 1.067 329 F CA -1.024 56.963 58.000 -0.022 0.000 0.969 329 F CB 1.502 40.546 39.000 0.073 0.000 1.332 329 F HN 0.343 nan 8.300 nan 0.000 0.490 330 D N 2.222 122.758 120.400 0.226 0.000 2.427 330 D HA 0.304 4.944 4.640 -0.000 0.000 0.226 330 D C -1.135 175.270 176.300 0.175 0.000 1.076 330 D CA -0.095 54.043 54.000 0.230 0.000 0.849 330 D CB 0.622 41.539 40.800 0.194 0.000 1.052 330 D HN 0.202 nan 8.370 nan 0.000 0.515 331 I N 2.879 123.531 120.570 0.136 0.000 2.377 331 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 331 I C 0.543 176.672 176.117 0.020 0.000 0.987 331 I CA -0.530 60.800 61.300 0.051 0.000 1.185 331 I CB 1.085 39.099 38.000 0.023 0.000 1.341 331 I HN 0.382 nan 8.210 nan 0.000 0.455 332 S N 5.070 120.767 115.700 -0.004 0.000 2.656 332 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 332 S C -0.803 173.778 174.600 -0.031 0.000 1.168 332 S CA -1.102 57.089 58.200 -0.016 0.000 0.817 332 S CB 1.982 65.179 63.200 -0.005 0.000 1.146 332 S HN 0.622 nan 8.310 nan 0.000 0.475 333 N N 0.881 119.560 118.700 -0.034 0.000 2.479 333 N HA 0.048 4.788 4.740 -0.000 0.000 0.257 333 N C 0.472 175.966 175.510 -0.028 0.000 1.232 333 N CA -0.669 52.360 53.050 -0.036 0.000 0.920 333 N CB 0.604 39.069 38.487 -0.038 0.000 1.105 333 N HN 0.587 nan 8.380 nan 0.000 0.444 334 L N 0.361 121.566 121.223 -0.030 0.000 2.145 334 L HA 0.116 4.456 4.340 -0.000 0.000 0.201 334 L C 0.048 176.915 176.870 -0.004 0.000 1.075 334 L CA 1.214 56.039 54.840 -0.026 0.000 0.773 334 L CB -0.524 41.511 42.059 -0.039 0.000 0.936 334 L HN 0.564 nan 8.230 nan 0.000 0.451 335 D N -0.220 120.184 120.400 0.006 0.000 2.344 335 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 335 D C 0.569 176.901 176.300 0.052 0.000 1.134 335 D CA 0.069 54.093 54.000 0.039 0.000 0.930 335 D CB 2.032 42.852 40.800 0.033 0.000 1.175 335 D HN 0.036 nan 8.370 nan 0.000 0.437 336 R N -0.308 120.245 120.500 0.088 0.000 2.725 336 R HA 0.295 4.635 4.340 -0.000 0.000 0.207 336 R C -0.338 175.938 176.300 -0.040 0.000 0.924 336 R CA -0.113 56.022 56.100 0.058 0.000 1.098 336 R CB 0.781 31.150 30.300 0.115 0.000 1.602 336 R HN 0.326 nan 8.270 nan 0.000 0.615 337 L N -0.034 121.106 121.223 -0.139 0.000 2.346 337 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 337 L C -0.104 176.608 176.870 -0.263 0.000 1.006 337 L CA 0.295 54.880 54.840 -0.425 0.000 0.817 337 L CB 1.997 43.472 42.059 -0.973 0.000 1.272 337 L HN 0.549 nan 8.230 nan 0.000 0.421 338 G N 2.989 111.766 108.800 -0.039 0.000 2.176 338 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 338 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 338 G C -0.057 174.902 174.900 0.098 0.000 0.986 338 G CA -0.129 45.018 45.100 0.078 0.000 0.643 338 G HN 0.521 nan 8.290 nan 0.000 0.522 339 K N 0.557 121.008 120.400 0.086 0.000 2.498 339 K HA 0.583 4.903 4.320 -0.000 0.000 0.254 339 K C 0.308 176.933 176.600 0.043 0.000 0.933 339 K CA -0.109 56.207 56.287 0.048 0.000 0.806 339 K CB 2.119 34.650 32.500 0.052 0.000 1.301 339 K HN 0.417 nan 8.250 nan 0.000 0.432 340 S N 0.721 116.425 115.700 0.006 0.000 2.600 340 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 340 S C 1.113 175.783 174.600 0.117 0.000 1.325 340 S CA -0.316 57.908 58.200 0.040 0.000 1.002 340 S CB 0.750 63.977 63.200 0.045 0.000 0.921 340 S HN 0.679 nan 8.310 nan 0.000 0.554 341 E N 0.867 121.187 120.200 0.201 0.000 2.150 341 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 341 E C 1.992 178.661 176.600 0.114 0.000 0.985 341 E CA 0.853 57.382 56.400 0.215 0.000 0.814 341 E CB -1.090 28.858 29.700 0.414 0.000 0.752 341 E HN 0.461 nan 8.360 nan 0.000 0.466 342 V N 2.053 122.080 119.914 0.189 0.000 2.358 342 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 342 V C 2.267 178.361 176.094 -0.001 0.000 1.047 342 V CA 2.114 64.486 62.300 0.119 0.000 1.035 342 V CB -0.543 31.392 31.823 0.187 0.000 0.658 342 V HN 0.233 nan 8.190 nan 0.000 0.452 343 E N -0.045 120.171 120.200 0.027 0.000 2.110 343 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 343 E C 2.210 178.788 176.600 -0.036 0.000 0.988 343 E CA 1.140 57.542 56.400 0.004 0.000 0.804 343 E CB -0.166 29.550 29.700 0.026 0.000 0.745 343 E HN 0.511 nan 8.360 nan 0.000 0.458 344 L N 0.350 121.546 121.223 -0.044 0.000 2.072 344 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 344 L C 2.449 179.238 176.870 -0.134 0.000 1.079 344 L CA 0.582 55.382 54.840 -0.067 0.000 0.752 344 L CB -0.299 41.736 42.059 -0.040 0.000 0.906 344 L HN 0.034 nan 8.230 nan 0.000 0.436 345 V N -0.404 119.356 119.914 -0.256 0.000 2.358 345 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 345 V C 2.470 178.446 176.094 -0.196 0.000 1.047 345 V CA 1.743 63.828 62.300 -0.358 0.000 1.035 345 V CB -0.424 30.892 31.823 -0.845 0.000 0.658 345 V HN 0.427 nan 8.190 nan 0.000 0.452 346 Q N 0.200 119.910 119.800 -0.150 0.000 2.096 346 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 346 Q C 2.088 178.070 176.000 -0.031 0.000 0.982 346 Q CA 2.047 57.810 55.803 -0.066 0.000 0.850 346 Q CB -0.639 28.078 28.738 -0.036 0.000 0.901 346 Q HN 0.647 nan 8.270 nan 0.000 0.422 347 L N -0.842 120.354 121.223 -0.044 0.000 2.083 347 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 347 L C 1.893 178.755 176.870 -0.014 0.000 1.083 347 L CA 1.076 55.896 54.840 -0.034 0.000 0.752 347 L CB -0.167 41.863 42.059 -0.048 0.000 0.899 347 L HN 0.146 nan 8.230 nan 0.000 0.433 348 V N 0.154 120.060 119.914 -0.013 0.000 2.379 348 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 348 V C 2.377 178.543 176.094 0.121 0.000 1.044 348 V CA 1.909 64.222 62.300 0.021 0.000 1.036 348 V CB -0.235 31.590 31.823 0.003 0.000 0.664 348 V HN 0.388 nan 8.190 nan 0.000 0.453 349 I N 0.200 120.869 120.570 0.165 0.000 2.179 349 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 349 I C 2.290 178.561 176.117 0.257 0.000 1.088 349 I CA 1.710 63.197 61.300 0.312 0.000 1.357 349 I CB -0.448 37.607 38.000 0.091 0.000 1.051 349 I HN 0.334 nan 8.210 nan 0.000 0.409 350 D N 0.777 121.253 120.400 0.126 0.000 2.117 350 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 350 D C 2.166 178.533 176.300 0.111 0.000 0.982 350 D CA 1.573 55.637 54.000 0.107 0.000 0.828 350 D CB -0.592 40.236 40.800 0.048 0.000 0.967 350 D HN 0.400 nan 8.370 nan 0.000 0.464 351 G N 0.636 109.476 108.800 0.066 0.000 2.402 351 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 351 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 351 G C 1.847 176.789 174.900 0.071 0.000 1.162 351 G CA 0.538 45.665 45.100 0.045 0.000 0.777 351 G HN 0.231 nan 8.290 nan 0.000 0.539 352 V N 1.331 121.259 119.914 0.024 0.000 2.427 352 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 352 V C 2.622 178.694 176.094 -0.036 0.000 1.051 352 V CA 1.617 63.853 62.300 -0.108 0.000 1.048 352 V CB -0.387 31.149 31.823 -0.479 0.000 0.666 352 V HN 0.294 nan 8.190 nan 0.000 0.456 353 N N -0.503 118.271 118.700 0.123 0.000 2.166 353 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 353 N C 1.744 177.302 175.510 0.079 0.000 1.019 353 N CA 1.561 54.696 53.050 0.142 0.000 0.856 353 N CB -0.411 38.198 38.487 0.203 0.000 0.993 353 N HN 0.634 nan 8.380 nan 0.000 0.426 354 Y N 0.915 121.214 120.300 -0.002 0.000 2.293 354 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 354 Y C 1.886 177.760 175.900 -0.044 0.000 1.137 354 Y CA 0.883 58.971 58.100 -0.019 0.000 1.202 354 Y CB -0.093 38.360 38.460 -0.011 0.000 0.990 354 Y HN -0.080 nan 8.280 nan 0.000 0.537 355 L N 0.150 121.422 121.223 0.083 0.000 2.027 355 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 355 L C 2.343 179.109 176.870 -0.173 0.000 1.074 355 L CA 1.615 56.453 54.840 -0.003 0.000 0.745 355 L CB -1.090 40.986 42.059 0.028 0.000 0.898 355 L HN 0.279 nan 8.230 nan 0.000 0.433 356 I N -0.651 119.795 120.570 -0.207 0.000 2.264 356 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 356 I C 2.034 177.940 176.117 -0.351 0.000 1.111 356 I CA 1.474 62.553 61.300 -0.369 0.000 1.382 356 I CB -0.275 37.566 38.000 -0.265 0.000 1.060 356 I HN 0.295 nan 8.210 nan 0.000 0.418 357 D N -0.075 120.162 120.400 -0.272 0.000 2.117 357 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 357 D C 2.240 178.354 176.300 -0.310 0.000 0.982 357 D CA 1.078 54.914 54.000 -0.274 0.000 0.828 357 D CB 0.081 40.697 40.800 -0.307 0.000 0.967 357 D HN 0.315 nan 8.370 nan 0.000 0.464 358 C N 0.154 119.230 119.300 -0.373 0.000 2.446 358 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 358 C C 2.487 177.351 174.990 -0.209 0.000 1.275 358 C CA 0.500 59.344 59.018 -0.290 0.000 1.727 358 C CB -0.784 26.811 27.740 -0.242 0.000 2.010 358 C HN 0.401 nan 8.230 nan 0.000 0.486 359 E N 1.118 121.174 120.200 -0.241 0.000 2.058 359 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 359 E C 2.391 178.901 176.600 -0.149 0.000 0.997 359 E CA 1.537 57.810 56.400 -0.212 0.000 0.801 359 E CB -0.233 29.269 29.700 -0.331 0.000 0.746 359 E HN 0.457 nan 8.360 nan 0.000 0.450 360 R N -0.127 120.263 120.500 -0.183 0.000 2.096 360 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 360 R C 2.542 178.803 176.300 -0.065 0.000 1.127 360 R CA 1.450 57.501 56.100 -0.083 0.000 0.968 360 R CB -0.311 29.939 30.300 -0.083 0.000 0.861 360 R HN 0.200 nan 8.270 nan 0.000 0.440 361 R N 0.521 120.963 120.500 -0.097 0.000 2.081 361 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 361 R C 2.410 178.676 176.300 -0.056 0.000 1.131 361 R CA 1.099 57.154 56.100 -0.076 0.000 0.960 361 R CB -0.330 29.912 30.300 -0.097 0.000 0.856 361 R HN 0.205 nan 8.270 nan 0.000 0.436 362 L N 0.696 121.881 121.223 -0.064 0.000 2.093 362 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 362 L C 2.147 179.001 176.870 -0.027 0.000 1.085 362 L CA 1.284 56.096 54.840 -0.047 0.000 0.755 362 L CB -0.433 41.591 42.059 -0.058 0.000 0.904 362 L HN 0.258 nan 8.230 nan 0.000 0.435 363 E N 0.771 120.961 120.200 -0.017 0.000 2.118 363 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 363 E C 1.247 177.847 176.600 0.000 0.000 0.992 363 E CA 0.995 57.398 56.400 0.005 0.000 0.804 363 E CB -0.038 29.683 29.700 0.034 0.000 0.741 363 E HN 0.560 nan 8.360 nan 0.000 0.458 364 R N -0.292 120.204 120.500 -0.007 0.000 3.039 364 R HA 0.333 4.673 4.340 -0.000 0.000 0.336 364 R C 0.742 177.036 176.300 -0.011 0.000 1.258 364 R CA 0.342 56.438 56.100 -0.006 0.000 1.125 364 R CB -0.134 30.163 30.300 -0.005 0.000 1.427 364 R HN 0.066 nan 8.270 nan 0.000 0.588 365 G N 0.842 109.635 108.800 -0.013 0.000 2.244 365 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.274 365 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.274 365 G C -0.054 174.837 174.900 -0.016 0.000 1.002 365 G CA 0.750 45.842 45.100 -0.013 0.000 0.740 365 G HN 0.592 nan 8.290 nan 0.000 0.516 366 Q N -0.680 119.107 119.800 -0.021 0.000 2.222 366 Q HA 0.535 4.875 4.340 -0.000 0.000 0.211 366 Q C -0.563 175.422 176.000 -0.025 0.000 1.013 366 Q CA -0.597 55.192 55.803 -0.022 0.000 0.993 366 Q CB 0.734 29.455 28.738 -0.028 0.000 1.151 366 Q HN 0.252 nan 8.270 nan 0.000 0.544 367 D N -0.026 120.361 120.400 -0.022 0.000 2.269 367 D HA 0.466 5.106 4.640 -0.000 0.000 0.244 367 D C -1.269 175.016 176.300 -0.025 0.000 0.992 367 D CA -0.657 53.331 54.000 -0.019 0.000 0.894 367 D CB 1.051 41.846 40.800 -0.009 0.000 1.248 367 D HN 0.365 nan 8.370 nan 0.000 0.468 368 I N -0.432 120.124 120.570 -0.023 0.000 2.750 368 I HA 0.661 4.831 4.170 -0.000 0.000 0.308 368 I C -0.309 175.821 176.117 0.022 0.000 1.016 368 I CA -0.871 60.415 61.300 -0.023 0.000 1.098 368 I CB 1.418 39.387 38.000 -0.052 0.000 1.279 368 I HN 0.243 nan 8.210 nan 0.000 0.454 369 R N 4.093 124.632 120.500 0.065 0.000 2.854 369 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 369 R C -1.199 175.190 176.300 0.148 0.000 0.996 369 R CA -0.733 55.421 56.100 0.089 0.000 0.961 369 R CB 1.069 31.414 30.300 0.075 0.000 1.182 369 R HN 0.798 nan 8.270 nan 0.000 0.479 370 I N 3.776 124.400 120.570 0.090 0.000 2.471 370 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 370 I C -1.453 174.679 176.117 0.025 0.000 1.079 370 I CA -1.694 59.645 61.300 0.065 0.000 1.398 370 I CB 1.141 39.156 38.000 0.025 0.000 1.403 370 I HN 0.431 nan 8.210 nan 0.000 0.530 371 P HA 0.062 nan 4.420 nan 0.000 0.276 371 P C -0.323 176.905 177.300 -0.121 0.000 1.252 371 P CA -0.380 62.619 63.100 -0.168 0.000 0.802 371 P CB 0.796 32.181 31.700 -0.524 0.000 1.035 372 T N 1.267 115.759 114.554 -0.102 0.000 2.907 372 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 372 T C -2.129 172.514 174.700 -0.095 0.000 1.017 372 T CA -1.479 60.577 62.100 -0.073 0.000 1.118 372 T CB -0.570 68.269 68.868 -0.048 0.000 0.948 372 T HN 0.241 nan 8.240 nan 0.000 0.531 373 P HA 0.144 nan 4.420 nan 0.000 0.270 373 P C -0.670 176.582 177.300 -0.079 0.000 1.227 373 P CA -0.512 62.541 63.100 -0.079 0.000 0.788 373 P CB 0.256 31.923 31.700 -0.055 0.000 0.926 374 V N -0.211 119.651 119.914 -0.087 0.000 2.863 374 V HA 0.418 4.538 4.120 -0.000 0.000 0.307 374 V C 0.495 176.539 176.094 -0.084 0.000 1.061 374 V CA -0.173 62.070 62.300 -0.095 0.000 1.024 374 V CB 0.604 32.362 31.823 -0.108 0.000 1.049 374 V HN 0.420 nan 8.190 nan 0.000 0.471 375 I N 1.291 121.795 120.570 -0.110 0.000 5.655 375 I HA 0.488 4.658 4.170 -0.000 0.000 0.234 375 I C 1.227 177.295 176.117 -0.081 0.000 0.731 375 I CA 0.372 61.629 61.300 -0.072 0.000 2.450 375 I CB -1.318 36.678 38.000 -0.007 0.000 1.418 375 I HN 1.013 nan 8.210 nan 0.000 0.503 376 H N 1.470 120.550 119.070 0.018 0.000 2.430 376 H HA 0.404 4.960 4.556 -0.000 0.000 0.393 376 H C -0.312 175.038 175.328 0.036 0.000 2.109 376 H CA 0.055 56.120 56.048 0.028 0.000 1.418 376 H CB -0.622 29.156 29.762 0.027 0.000 1.556 376 H HN 0.847 nan 8.280 nan 0.000 0.524 377 T N -3.594 111.218 114.554 0.430 0.000 3.518 377 T HA 0.099 4.449 4.350 -0.000 0.000 0.330 377 T C -0.289 174.527 174.700 0.194 0.000 0.777 377 T CA -0.309 61.975 62.100 0.308 0.000 0.996 377 T CB -1.019 67.937 68.868 0.146 0.000 1.353 377 T HN 1.060 nan 8.240 nan 0.000 0.447 378 K N 1.169 121.665 120.400 0.160 0.000 2.737 378 K HA 0.416 4.736 4.320 -0.000 0.000 0.222 378 K C 0.130 176.790 176.600 0.099 0.000 1.609 378 K CA 0.234 56.598 56.287 0.129 0.000 0.976 378 K CB 0.292 32.857 32.500 0.108 0.000 1.947 378 K HN 0.767 nan 8.250 nan 0.000 0.433 379 H N 0.000 119.094 119.070 0.040 0.000 2.539 379 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 379 H CA 0.000 56.062 56.048 0.024 0.000 1.023 379 H CB 0.000 29.773 29.762 0.018 0.000 1.292 379 H HN 0.000 nan 8.280 nan 0.000 0.496