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 1xey_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLLTDFRSEL LDSRFGAKAI STIAESKRFP LHEMRDDVAF QIINDELYLD DATA SEQUENCE GNARQNLATF CQTWDDENVH KLMDLSINKN WIDKEEYPQS AAIDLRCVNM DATA SEQUENCE VADLWHAPAP KNGQAVGTNT IGSSEACMLG GMAMKWRWRK RMEAAGKPTD DATA SEQUENCE KPNLVCGPVQ ICWHKFARYW DVELREIPMR PGQLFMDPKR MIEACDENTI DATA SEQUENCE GVVPTFGVTY TGNYEFPQPL HDALDKFQAD TGIDIDMHID AASGGFLAPF DATA SEQUENCE VAPDIVWDFR LPRVKSISAS GHKFGLAPLG CGWVIWRDEE ALPQELVFNV DATA SEQUENCE DYLGGQIGTF AINFSRPAGQ VIAQYYEFLR LGREGYTKVQ NASYQVAAYL DATA SEQUENCE ADEIAKLGPY EFICTGRPDE GIPAVCFKLK DGEDPGYTLY DLSERLRLRG DATA SEQUENCE WQVPAFTLGG EATDIVVMRI MCRRGFEMDF AELLLEDYKA SLKYLSDH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.008 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 L N 1.975 123.192 121.223 -0.010 0.000 2.558 5 L HA 0.715 5.050 4.340 -0.007 0.000 0.225 5 L C 3.142 180.003 176.870 -0.014 0.000 1.128 5 L CA 1.703 56.535 54.840 -0.014 0.000 0.868 5 L CB -1.349 40.700 42.059 -0.018 0.000 1.006 5 L HN 1.139 nan 8.230 nan 0.000 0.454 6 L N -0.603 120.613 121.223 -0.011 0.000 2.109 6 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 6 L C 2.951 179.815 176.870 -0.009 0.000 1.086 6 L CA 2.714 57.548 54.840 -0.010 0.000 0.760 6 L CB -2.054 40.001 42.059 -0.008 0.000 0.910 6 L HN 0.733 nan 8.230 nan 0.000 0.437 7 T N -4.575 109.974 114.554 -0.008 0.000 2.995 7 T HA -0.182 4.164 4.350 -0.007 0.000 0.269 7 T C 1.649 176.344 174.700 -0.009 0.000 1.091 7 T CA 1.228 63.324 62.100 -0.007 0.000 1.128 7 T CB -0.589 68.276 68.868 -0.005 0.000 0.891 7 T HN 0.551 nan 8.240 nan 0.000 0.492 8 D N 0.946 121.339 120.400 -0.012 0.000 2.117 8 D HA 0.073 4.709 4.640 -0.007 0.000 0.198 8 D C 2.270 178.560 176.300 -0.017 0.000 0.982 8 D CA 1.600 55.591 54.000 -0.015 0.000 0.828 8 D CB -0.747 40.041 40.800 -0.020 0.000 0.967 8 D HN 0.521 nan 8.370 nan 0.000 0.464 9 F N 1.088 121.028 119.950 -0.018 0.000 2.134 9 F HA -0.068 4.455 4.527 -0.007 0.000 0.299 9 F C 2.570 178.362 175.800 -0.014 0.000 1.097 9 F CA 1.744 59.734 58.000 -0.018 0.000 1.264 9 F CB -0.998 37.992 39.000 -0.017 0.000 1.001 9 F HN -0.052 nan 8.300 nan 0.000 0.479 10 R N 0.289 120.783 120.500 -0.011 0.000 2.096 10 R HA -0.175 4.161 4.340 -0.007 0.000 0.240 10 R C 2.477 178.772 176.300 -0.009 0.000 1.139 10 R CA 1.772 57.867 56.100 -0.009 0.000 0.952 10 R CB -0.706 29.590 30.300 -0.007 0.000 0.854 10 R HN 0.505 nan 8.270 nan 0.000 0.436 11 S N 0.558 116.253 115.700 -0.008 0.000 2.368 11 S HA -0.097 4.369 4.470 -0.007 0.000 0.224 11 S C 1.589 176.183 174.600 -0.010 0.000 1.029 11 S CA 1.005 59.200 58.200 -0.007 0.000 0.988 11 S CB -0.114 63.083 63.200 -0.006 0.000 0.838 11 S HN 0.401 nan 8.310 nan 0.000 0.462 12 E N 0.551 120.743 120.200 -0.014 0.000 2.160 12 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 12 E C 2.053 178.642 176.600 -0.017 0.000 0.991 12 E CA 0.927 57.316 56.400 -0.017 0.000 0.810 12 E CB -0.219 29.468 29.700 -0.021 0.000 0.742 12 E HN 0.336 nan 8.360 nan 0.000 0.466 13 L N 0.240 121.455 121.223 -0.015 0.000 2.095 13 L HA -0.081 4.255 4.340 -0.007 0.000 0.204 13 L C 2.043 178.905 176.870 -0.013 0.000 1.080 13 L CA 1.380 56.212 54.840 -0.014 0.000 0.759 13 L CB -0.033 42.019 42.059 -0.012 0.000 0.914 13 L HN 0.035 nan 8.230 nan 0.000 0.439 14 L N -1.166 120.051 121.223 -0.010 0.000 2.408 14 L HA 0.110 4.446 4.340 -0.007 0.000 0.215 14 L C 0.141 177.008 176.870 -0.005 0.000 1.081 14 L CA -0.321 54.515 54.840 -0.007 0.000 0.840 14 L CB -0.355 41.702 42.059 -0.004 0.000 1.002 14 L HN 0.144 nan 8.230 nan 0.000 0.468 15 D N 1.307 121.704 120.400 -0.006 0.000 2.443 15 D HA 0.040 4.675 4.640 -0.007 0.000 0.239 15 D C 0.561 176.857 176.300 -0.007 0.000 1.136 15 D CA 0.230 54.229 54.000 -0.002 0.000 0.879 15 D CB 0.883 41.682 40.800 -0.002 0.000 1.195 15 D HN 0.081 nan 8.370 nan 0.000 0.443 16 S N 1.405 117.108 115.700 0.006 0.000 2.600 16 S HA 0.069 4.535 4.470 -0.007 0.000 0.265 16 S C 1.250 175.832 174.600 -0.029 0.000 1.325 16 S CA -0.580 57.622 58.200 0.003 0.000 1.002 16 S CB 1.191 64.418 63.200 0.044 0.000 0.921 16 S HN 0.604 nan 8.310 nan 0.000 0.554 17 R N -0.188 120.250 120.500 -0.104 0.000 2.148 17 R HA 0.009 4.345 4.340 -0.007 0.000 0.223 17 R C 0.959 177.079 176.300 -0.300 0.000 1.088 17 R CA 1.224 57.182 56.100 -0.237 0.000 0.985 17 R CB -0.568 29.519 30.300 -0.355 0.000 0.880 17 R HN 0.601 nan 8.270 nan 0.000 0.451 18 F N 0.872 120.832 119.950 0.017 0.000 2.569 18 F HA 0.310 4.833 4.527 -0.007 0.000 0.295 18 F C 2.360 178.165 175.800 0.009 0.000 1.115 18 F CA 0.868 58.876 58.000 0.014 0.000 1.450 18 F CB -0.015 38.994 39.000 0.015 0.000 1.107 18 F HN 0.191 nan 8.300 nan 0.000 0.563 19 G N -0.268 108.617 108.800 0.142 0.000 2.777 19 G HA2 0.250 4.206 3.960 -0.007 0.000 0.211 19 G HA3 0.250 4.206 3.960 -0.007 0.000 0.211 19 G C 0.795 175.721 174.900 0.045 0.000 1.149 19 G CA 0.396 45.547 45.100 0.084 0.000 0.785 19 G HN 0.339 nan 8.290 nan 0.000 0.536 20 A N 0.180 123.012 122.820 0.020 0.000 2.445 20 A HA 0.413 4.729 4.320 -0.007 0.000 0.242 20 A C 1.446 179.035 177.584 0.007 0.000 1.075 20 A CA 0.210 52.247 52.037 0.000 0.000 0.777 20 A CB 0.562 19.547 19.000 -0.026 0.000 1.013 20 A HN 0.261 nan 8.150 nan 0.000 0.493 21 K N 1.606 122.007 120.400 0.002 0.000 2.097 21 K HA -0.134 4.182 4.320 -0.007 0.000 0.206 21 K C 1.939 178.540 176.600 0.002 0.000 1.049 21 K CA 1.552 57.841 56.287 0.004 0.000 0.933 21 K CB -0.268 32.231 32.500 -0.002 0.000 0.717 21 K HN 0.795 nan 8.250 nan 0.000 0.442 22 A N 0.879 123.695 122.820 -0.006 0.000 2.024 22 A HA -0.151 4.164 4.320 -0.007 0.000 0.220 22 A C 1.939 179.521 177.584 -0.005 0.000 1.164 22 A CA 1.295 53.327 52.037 -0.008 0.000 0.643 22 A CB -0.427 18.563 19.000 -0.016 0.000 0.806 22 A HN 0.475 nan 8.150 nan 0.000 0.451 23 I N 0.321 120.890 120.570 -0.001 0.000 3.812 23 I HA -0.057 4.109 4.170 -0.007 0.000 0.320 23 I C 2.000 178.141 176.117 0.040 0.000 1.276 23 I CA 0.819 62.128 61.300 0.015 0.000 1.164 23 I CB 0.097 38.104 38.000 0.012 0.000 1.009 23 I HN 0.425 nan 8.210 nan 0.000 0.431 24 S N -1.035 114.682 115.700 0.030 0.000 2.522 24 S HA -0.003 4.463 4.470 -0.007 0.000 0.227 24 S C 1.005 175.618 174.600 0.022 0.000 0.986 24 S CA 0.350 58.568 58.200 0.030 0.000 0.929 24 S CB -0.792 62.422 63.200 0.023 0.000 0.769 24 S HN 0.486 nan 8.310 nan 0.000 0.529 25 T N -0.440 114.124 114.554 0.016 0.000 2.940 25 T HA 0.692 5.038 4.350 -0.007 0.000 0.288 25 T C -0.082 174.622 174.700 0.006 0.000 1.033 25 T CA -1.064 61.042 62.100 0.010 0.000 1.033 25 T CB 0.835 69.708 68.868 0.007 0.000 1.079 25 T HN 0.182 nan 8.240 nan 0.000 0.496 26 I N 1.984 122.555 120.570 0.002 0.000 2.648 26 I HA 0.360 4.526 4.170 -0.007 0.000 0.284 26 I C 1.257 177.366 176.117 -0.013 0.000 1.153 26 I CA -0.441 60.856 61.300 -0.004 0.000 1.426 26 I CB 0.519 38.516 38.000 -0.004 0.000 1.381 26 I HN 0.927 nan 8.210 nan 0.000 0.571 27 A N 5.391 128.198 122.820 -0.021 0.000 2.511 27 A HA 0.064 4.380 4.320 -0.007 0.000 0.242 27 A C 0.268 177.830 177.584 -0.037 0.000 1.069 27 A CA -0.261 51.756 52.037 -0.034 0.000 0.763 27 A CB 0.089 19.061 19.000 -0.047 0.000 1.001 27 A HN 0.725 nan 8.150 nan 0.000 0.498 28 E N 1.091 121.264 120.200 -0.045 0.000 2.502 28 E HA 0.145 4.491 4.350 -0.007 0.000 0.261 28 E C 0.964 177.531 176.600 -0.055 0.000 0.974 28 E CA 1.196 57.567 56.400 -0.049 0.000 0.936 28 E CB 0.389 30.050 29.700 -0.065 0.000 0.926 28 E HN 0.700 nan 8.360 nan 0.000 0.459 29 S N 2.380 118.055 115.700 -0.041 0.000 2.679 29 S HA 0.214 4.680 4.470 -0.007 0.000 0.258 29 S C 0.685 175.269 174.600 -0.027 0.000 1.068 29 S CA -0.314 57.864 58.200 -0.037 0.000 1.115 29 S CB 0.265 63.448 63.200 -0.029 0.000 1.078 29 S HN 0.378 nan 8.310 nan 0.000 0.603 30 K N 0.589 120.977 120.400 -0.020 0.000 2.424 30 K HA 0.426 4.742 4.320 -0.007 0.000 0.198 30 K C 0.523 177.127 176.600 0.007 0.000 1.190 30 K CA 0.172 56.456 56.287 -0.006 0.000 0.935 30 K CB 0.524 33.023 32.500 -0.003 0.000 1.087 30 K HN 0.106 nan 8.250 nan 0.000 0.524 31 R N -0.007 120.496 120.500 0.005 0.000 2.795 31 R HA 0.297 4.632 4.340 -0.007 0.000 0.275 31 R C -1.167 175.161 176.300 0.047 0.000 0.981 31 R CA -0.932 55.192 56.100 0.040 0.000 0.917 31 R CB 1.283 31.605 30.300 0.036 0.000 1.202 31 R HN -0.089 nan 8.270 nan 0.000 0.469 32 F N 3.334 123.269 119.950 -0.026 0.000 2.571 32 F HA 0.115 4.638 4.527 -0.007 0.000 0.384 32 F C -1.543 174.235 175.800 -0.036 0.000 1.058 32 F CA -0.900 57.084 58.000 -0.028 0.000 1.200 32 F CB 0.397 39.380 39.000 -0.029 0.000 1.077 32 F HN 0.258 nan 8.300 nan 0.000 0.558 33 P HA -0.042 nan 4.420 nan 0.000 0.267 33 P C 0.323 177.651 177.300 0.047 0.000 1.200 33 P CA -0.199 62.860 63.100 -0.068 0.000 0.772 33 P CB 0.741 32.347 31.700 -0.156 0.000 0.855 34 L N 2.370 123.566 121.223 -0.046 0.000 2.202 34 L HA 0.129 4.465 4.340 -0.007 0.000 0.205 34 L C 0.385 177.095 176.870 -0.268 0.000 1.083 34 L CA 1.440 56.167 54.840 -0.188 0.000 0.790 34 L CB -0.688 41.156 42.059 -0.359 0.000 0.942 34 L HN 0.413 nan 8.230 nan 0.000 0.452 35 H N -0.846 118.248 119.070 0.040 0.000 2.731 35 H HA 0.426 4.978 4.556 -0.007 0.000 0.368 35 H C -0.431 174.908 175.328 0.018 0.000 1.168 35 H CA -1.008 55.057 56.048 0.028 0.000 1.181 35 H CB 1.028 30.799 29.762 0.015 0.000 1.743 35 H HN 0.089 nan 8.280 nan 0.000 0.547 36 E N 2.055 122.352 120.200 0.162 0.000 2.408 36 E HA 0.176 4.522 4.350 -0.007 0.000 0.259 36 E C -0.281 176.355 176.600 0.060 0.000 1.110 36 E CA -0.169 56.280 56.400 0.082 0.000 0.929 36 E CB 0.868 30.604 29.700 0.059 0.000 0.971 36 E HN 0.415 nan 8.360 nan 0.000 0.438 37 M N -0.580 119.038 119.600 0.029 0.000 2.658 37 M HA 0.498 4.973 4.480 -0.007 0.000 0.295 37 M C -0.577 175.724 176.300 0.001 0.000 1.248 37 M CA -0.998 54.309 55.300 0.012 0.000 0.843 37 M CB 1.806 34.410 32.600 0.005 0.000 1.749 37 M HN 0.126 nan 8.290 nan 0.000 0.464 38 R N 2.366 122.861 120.500 -0.008 0.000 2.494 38 R HA -0.064 4.272 4.340 -0.007 0.000 0.291 38 R C 0.915 177.210 176.300 -0.009 0.000 0.953 38 R CA 0.797 56.889 56.100 -0.014 0.000 1.098 38 R CB 0.262 30.547 30.300 -0.025 0.000 0.911 38 R HN 0.873 nan 8.270 nan 0.000 0.407 39 D N 3.460 123.856 120.400 -0.006 0.000 2.178 39 D HA -0.226 4.410 4.640 -0.007 0.000 0.201 39 D C 0.670 176.986 176.300 0.027 0.000 0.980 39 D CA 1.504 55.508 54.000 0.007 0.000 0.842 39 D CB -0.006 40.790 40.800 -0.007 0.000 0.948 39 D HN 0.674 nan 8.370 nan 0.000 0.472 40 D N 1.333 121.733 120.400 -0.001 0.000 2.194 40 D HA -0.119 4.517 4.640 -0.007 0.000 0.204 40 D C 2.289 178.606 176.300 0.028 0.000 0.964 40 D CA 0.347 54.354 54.000 0.013 0.000 0.846 40 D CB -0.481 40.295 40.800 -0.040 0.000 0.962 40 D HN 0.230 nan 8.370 nan 0.000 0.490 41 V N 1.829 121.727 119.914 -0.026 0.000 2.307 41 V HA -0.190 3.926 4.120 -0.007 0.000 0.245 41 V C 2.996 179.072 176.094 -0.030 0.000 1.045 41 V CA 1.838 64.102 62.300 -0.060 0.000 1.024 41 V CB -0.928 30.856 31.823 -0.066 0.000 0.651 41 V HN 0.349 nan 8.190 nan 0.000 0.449 42 A N -0.229 122.590 122.820 -0.001 0.000 1.883 42 A HA -0.281 4.035 4.320 -0.007 0.000 0.217 42 A C 2.135 179.719 177.584 0.000 0.000 1.186 42 A CA 2.268 54.302 52.037 -0.005 0.000 0.624 42 A CB -0.800 18.204 19.000 0.006 0.000 0.822 42 A HN 0.546 nan 8.150 nan 0.000 0.444 43 F N 0.517 120.423 119.950 -0.073 0.000 2.095 43 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 43 F C 2.429 178.180 175.800 -0.082 0.000 1.104 43 F CA 2.442 60.398 58.000 -0.073 0.000 1.232 43 F CB -0.479 38.481 39.000 -0.068 0.000 0.987 43 F HN 0.314 nan 8.300 nan 0.000 0.475 44 Q N 0.905 120.658 119.800 -0.078 0.000 2.061 44 Q HA -0.185 4.151 4.340 -0.007 0.000 0.204 44 Q C 2.139 178.007 176.000 -0.221 0.000 0.984 44 Q CA 2.461 58.159 55.803 -0.174 0.000 0.846 44 Q CB -0.647 28.016 28.738 -0.125 0.000 0.902 44 Q HN 0.649 nan 8.270 nan 0.000 0.421 45 I N -0.331 120.148 120.570 -0.152 0.000 2.163 45 I HA -0.302 3.864 4.170 -0.007 0.000 0.243 45 I C 2.051 178.061 176.117 -0.178 0.000 1.085 45 I CA 1.229 62.463 61.300 -0.111 0.000 1.347 45 I CB -0.228 37.727 38.000 -0.076 0.000 1.044 45 I HN 0.268 nan 8.210 nan 0.000 0.408 46 I N 0.363 120.784 120.570 -0.248 0.000 2.233 46 I HA -0.290 3.876 4.170 -0.007 0.000 0.243 46 I C 2.304 178.193 176.117 -0.380 0.000 1.093 46 I CA 1.538 62.677 61.300 -0.269 0.000 1.380 46 I CB -0.531 37.325 38.000 -0.241 0.000 1.067 46 I HN 0.301 nan 8.210 nan 0.000 0.413 47 N N 1.209 119.553 118.700 -0.594 0.000 2.060 47 N HA -0.265 4.471 4.740 -0.007 0.000 0.195 47 N C 1.455 176.566 175.510 -0.665 0.000 1.028 47 N CA 2.166 54.810 53.050 -0.677 0.000 0.861 47 N CB -0.038 37.915 38.487 -0.889 0.000 1.029 47 N HN 0.217 nan 8.380 nan 0.000 0.428 48 D N 0.128 120.247 120.400 -0.467 0.000 2.123 48 D HA -0.108 4.528 4.640 -0.007 0.000 0.200 48 D C 1.681 177.830 176.300 -0.252 0.000 0.976 48 D CA 0.797 54.580 54.000 -0.362 0.000 0.831 48 D CB -0.453 40.327 40.800 -0.033 0.000 0.974 48 D HN 0.490 nan 8.370 nan 0.000 0.469 49 E N 0.391 120.479 120.200 -0.188 0.000 2.147 49 E HA -0.171 4.175 4.350 -0.007 0.000 0.199 49 E C 2.136 178.655 176.600 -0.135 0.000 1.005 49 E CA 0.612 56.939 56.400 -0.121 0.000 0.810 49 E CB -0.171 29.462 29.700 -0.112 0.000 0.736 49 E HN 0.317 nan 8.360 nan 0.000 0.460 50 L N 0.145 121.222 121.223 -0.243 0.000 2.465 50 L HA -0.123 4.213 4.340 -0.007 0.000 0.224 50 L C 1.841 178.647 176.870 -0.105 0.000 1.145 50 L CA 0.246 54.973 54.840 -0.188 0.000 0.834 50 L CB -0.260 41.662 42.059 -0.229 0.000 0.944 50 L HN 0.143 nan 8.230 nan 0.000 0.451 51 Y N -0.638 119.634 120.300 -0.047 0.000 2.315 51 Y HA -0.217 4.329 4.550 -0.007 0.000 0.288 51 Y C 2.211 178.091 175.900 -0.034 0.000 1.154 51 Y CA 0.527 58.605 58.100 -0.037 0.000 1.229 51 Y CB -0.327 38.113 38.460 -0.034 0.000 0.980 51 Y HN 0.107 nan 8.280 nan 0.000 0.540 52 L N -0.022 121.261 121.223 0.100 0.000 2.551 52 L HA -0.122 4.214 4.340 -0.007 0.000 0.228 52 L C 1.215 178.101 176.870 0.026 0.000 1.153 52 L CA 1.263 56.132 54.840 0.049 0.000 0.851 52 L CB -0.885 41.187 42.059 0.021 0.000 0.959 52 L HN 0.193 nan 8.230 nan 0.000 0.451 53 D N 0.291 120.704 120.400 0.023 0.000 2.264 53 D HA 0.059 4.695 4.640 -0.007 0.000 0.208 53 D C 1.466 177.778 176.300 0.019 0.000 0.966 53 D CA 0.948 54.954 54.000 0.011 0.000 0.864 53 D CB 0.313 41.114 40.800 0.001 0.000 0.933 53 D HN 0.380 nan 8.370 nan 0.000 0.499 54 G N 0.554 109.374 108.800 0.034 0.000 2.725 54 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.220 54 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.220 54 G C -0.292 174.622 174.900 0.024 0.000 1.357 54 G CA -0.371 44.739 45.100 0.018 0.000 0.866 54 G HN 0.285 nan 8.290 nan 0.000 0.548 55 N N 0.987 119.688 118.700 0.002 0.000 2.437 55 N HA 0.545 5.281 4.740 -0.007 0.000 0.259 55 N C 1.316 176.846 175.510 0.033 0.000 0.983 55 N CA 0.609 53.669 53.050 0.017 0.000 0.937 55 N CB 1.311 39.791 38.487 -0.013 0.000 1.122 55 N HN 1.171 nan 8.380 nan 0.000 0.499 56 A N 4.907 127.760 122.820 0.054 0.000 1.972 56 A HA -0.115 4.201 4.320 -0.007 0.000 0.219 56 A C 1.944 179.582 177.584 0.091 0.000 1.169 56 A CA 0.974 53.047 52.037 0.059 0.000 0.635 56 A CB -0.089 18.945 19.000 0.057 0.000 0.810 56 A HN 0.648 nan 8.150 nan 0.000 0.446 57 R N -0.153 120.435 120.500 0.147 0.000 2.189 57 R HA -0.072 4.263 4.340 -0.007 0.000 0.223 57 R C 1.427 177.864 176.300 0.228 0.000 1.092 57 R CA 1.235 57.488 56.100 0.256 0.000 0.989 57 R CB -0.434 30.083 30.300 0.362 0.000 0.876 57 R HN 0.728 nan 8.270 nan 0.000 0.457 58 Q N 0.223 120.089 119.800 0.109 0.000 2.319 58 Q HA 0.049 4.385 4.340 -0.007 0.000 0.202 58 Q C -0.065 175.982 176.000 0.077 0.000 0.896 58 Q CA -0.292 55.527 55.803 0.026 0.000 0.942 58 Q CB 0.209 28.793 28.738 -0.256 0.000 1.083 58 Q HN 0.056 nan 8.270 nan 0.000 0.510 59 N N 1.388 120.107 118.700 0.033 0.000 2.421 59 N HA 0.032 4.768 4.740 -0.007 0.000 0.260 59 N C 0.025 175.510 175.510 -0.042 0.000 1.173 59 N CA 0.160 53.219 53.050 0.016 0.000 0.960 59 N CB 0.370 38.866 38.487 0.014 0.000 1.273 59 N HN 0.206 nan 8.380 nan 0.000 0.497 60 L N 2.014 123.202 121.223 -0.057 0.000 2.611 60 L HA 0.239 4.575 4.340 -0.007 0.000 0.229 60 L C 1.779 178.602 176.870 -0.078 0.000 1.137 60 L CA -0.048 54.696 54.840 -0.160 0.000 0.901 60 L CB -0.078 41.824 42.059 -0.261 0.000 1.098 60 L HN 0.480 nan 8.230 nan 0.000 0.456 61 A N -0.709 122.106 122.820 -0.008 0.000 1.935 61 A HA -0.012 4.304 4.320 -0.007 0.000 0.214 61 A C 1.442 179.091 177.584 0.108 0.000 1.178 61 A CA 0.764 52.830 52.037 0.049 0.000 0.640 61 A CB -0.126 18.904 19.000 0.050 0.000 0.825 61 A HN 0.272 nan 8.150 nan 0.000 0.447 62 T N -1.597 113.002 114.554 0.074 0.000 2.899 62 T HA 0.386 4.732 4.350 -0.007 0.000 0.295 62 T C 0.251 175.068 174.700 0.196 0.000 1.033 62 T CA -0.299 61.886 62.100 0.142 0.000 1.084 62 T CB 0.068 68.961 68.868 0.043 0.000 0.979 62 T HN 0.172 nan 8.240 nan 0.000 0.532 63 F N 1.485 121.379 119.950 -0.093 0.000 2.754 63 F HA 0.301 4.824 4.527 -0.007 0.000 0.297 63 F C 1.557 177.226 175.800 -0.218 0.000 1.122 63 F CA -0.898 57.021 58.000 -0.135 0.000 1.400 63 F CB -0.470 38.496 39.000 -0.056 0.000 1.117 63 F HN 0.435 nan 8.300 nan 0.000 0.587 64 C N 1.168 120.492 119.300 0.040 0.000 2.443 64 C HA 0.301 4.757 4.460 -0.007 0.000 0.369 64 C C 0.626 175.588 174.990 -0.048 0.000 1.241 64 C CA -1.201 57.800 59.018 -0.028 0.000 2.413 64 C CB 0.424 28.104 27.740 -0.101 0.000 2.451 64 C HN 0.180 nan 8.230 nan 0.000 0.595 65 Q N 1.499 121.283 119.800 -0.027 0.000 2.263 65 Q HA 0.085 4.421 4.340 -0.007 0.000 0.289 65 Q C 0.983 176.999 176.000 0.026 0.000 1.061 65 Q CA 0.727 56.535 55.803 0.008 0.000 0.927 65 Q CB 0.391 29.146 28.738 0.029 0.000 1.154 65 Q HN 0.976 nan 8.270 nan 0.000 0.378 66 T N -1.485 113.122 114.554 0.087 0.000 3.132 66 T HA 0.340 4.685 4.350 -0.007 0.000 0.274 66 T C -0.249 174.591 174.700 0.234 0.000 1.011 66 T CA -0.544 61.626 62.100 0.116 0.000 0.899 66 T CB 0.078 69.013 68.868 0.111 0.000 1.089 66 T HN 0.530 nan 8.240 nan 0.000 0.543 67 W N 1.674 122.999 121.300 0.042 0.000 3.256 67 W HA 0.556 5.212 4.660 -0.007 0.000 0.324 67 W C -2.317 174.235 176.519 0.055 0.000 1.196 67 W CA -0.637 56.751 57.345 0.071 0.000 1.206 67 W CB 1.580 31.089 29.460 0.081 0.000 1.385 67 W HN 0.062 nan 8.180 nan 0.000 0.522 68 D N 2.917 122.884 120.400 -0.722 0.000 2.819 68 D HA 0.218 4.854 4.640 -0.007 0.000 0.232 68 D C -0.656 174.909 176.300 -1.224 0.000 1.160 68 D CA -0.545 53.043 54.000 -0.687 0.000 0.858 68 D CB 1.781 42.291 40.800 -0.484 0.000 1.610 68 D HN 0.322 nan 8.370 nan 0.000 0.481 69 D N 0.420 120.351 120.400 -0.781 0.000 2.371 69 D HA -0.005 4.631 4.640 -0.007 0.000 0.242 69 D C 0.876 177.061 176.300 -0.191 0.000 1.218 69 D CA -0.245 53.459 54.000 -0.493 0.000 0.945 69 D CB 0.917 41.787 40.800 0.117 0.000 1.137 69 D HN 0.142 nan 8.370 nan 0.000 0.464 70 E N 0.136 120.284 120.200 -0.087 0.000 2.118 70 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 70 E C 1.438 177.991 176.600 -0.077 0.000 0.992 70 E CA 0.842 57.202 56.400 -0.066 0.000 0.804 70 E CB -0.189 29.483 29.700 -0.047 0.000 0.741 70 E HN 0.460 nan 8.360 nan 0.000 0.458 71 N N 0.141 118.756 118.700 -0.142 0.000 2.166 71 N HA -0.125 4.610 4.740 -0.007 0.000 0.186 71 N C 2.008 177.276 175.510 -0.404 0.000 1.019 71 N CA 0.881 53.741 53.050 -0.316 0.000 0.856 71 N CB -0.341 37.818 38.487 -0.546 0.000 0.993 71 N HN 0.038 nan 8.380 nan 0.000 0.426 72 V N 1.662 121.351 119.914 -0.374 0.000 2.358 72 V HA -0.202 3.914 4.120 -0.007 0.000 0.246 72 V C 2.158 178.100 176.094 -0.254 0.000 1.047 72 V CA 1.380 63.494 62.300 -0.309 0.000 1.035 72 V CB -0.610 31.075 31.823 -0.229 0.000 0.658 72 V HN 0.409 nan 8.190 nan 0.000 0.452 73 H N 0.529 119.464 119.070 -0.225 0.000 2.319 73 H HA -0.148 4.404 4.556 -0.007 0.000 0.299 73 H C 2.432 177.675 175.328 -0.141 0.000 1.092 73 H CA 1.795 57.738 56.048 -0.176 0.000 1.302 73 H CB 0.011 29.667 29.762 -0.177 0.000 1.373 73 H HN 0.431 nan 8.280 nan 0.000 0.497 74 K N 0.544 120.927 120.400 -0.029 0.000 2.026 74 K HA -0.105 4.210 4.320 -0.007 0.000 0.208 74 K C 2.476 179.030 176.600 -0.077 0.000 1.048 74 K CA 0.810 57.065 56.287 -0.055 0.000 0.929 74 K CB -0.210 32.248 32.500 -0.070 0.000 0.713 74 K HN 0.182 nan 8.250 nan 0.000 0.439 75 L N 0.562 121.712 121.223 -0.123 0.000 2.083 75 L HA -0.166 4.170 4.340 -0.007 0.000 0.209 75 L C 2.633 179.456 176.870 -0.079 0.000 1.083 75 L CA 0.799 55.578 54.840 -0.101 0.000 0.752 75 L CB -0.279 41.700 42.059 -0.134 0.000 0.899 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 M N -0.720 118.818 119.600 -0.103 0.000 2.132 76 M HA -0.217 4.259 4.480 -0.007 0.000 0.263 76 M C 1.910 178.169 176.300 -0.068 0.000 1.065 76 M CA 1.669 56.912 55.300 -0.095 0.000 1.122 76 M CB -1.012 31.503 32.600 -0.142 0.000 1.365 76 M HN 0.214 nan 8.290 nan 0.000 0.411 77 D N 0.374 120.740 120.400 -0.056 0.000 2.144 77 D HA -0.108 4.527 4.640 -0.007 0.000 0.199 77 D C 2.080 178.363 176.300 -0.029 0.000 0.984 77 D CA 0.956 54.934 54.000 -0.035 0.000 0.834 77 D CB 0.047 40.834 40.800 -0.022 0.000 0.955 77 D HN 0.278 nan 8.370 nan 0.000 0.465 78 L N -0.287 120.919 121.223 -0.029 0.000 2.201 78 L HA -0.039 4.297 4.340 -0.007 0.000 0.212 78 L C 1.778 178.639 176.870 -0.016 0.000 1.105 78 L CA 0.789 55.619 54.840 -0.017 0.000 0.775 78 L CB -0.029 42.022 42.059 -0.013 0.000 0.913 78 L HN -0.004 nan 8.230 nan 0.000 0.440 79 S N -0.673 115.009 115.700 -0.030 0.000 2.577 79 S HA 0.097 4.563 4.470 -0.007 0.000 0.219 79 S C 1.702 176.266 174.600 -0.060 0.000 0.962 79 S CA -0.196 57.980 58.200 -0.042 0.000 0.921 79 S CB 0.100 63.278 63.200 -0.037 0.000 0.789 79 S HN 0.302 nan 8.310 nan 0.000 0.497 80 I N 2.338 122.879 120.570 -0.048 0.000 2.248 80 I HA -0.250 3.916 4.170 -0.007 0.000 0.248 80 I C 0.712 176.795 176.117 -0.057 0.000 1.107 80 I CA 1.306 62.577 61.300 -0.047 0.000 1.373 80 I CB 0.084 38.065 38.000 -0.032 0.000 1.055 80 I HN 0.228 nan 8.210 nan 0.000 0.418 81 N N 0.953 119.617 118.700 -0.060 0.000 2.214 81 N HA 0.123 4.859 4.740 -0.007 0.000 0.214 81 N C -0.477 174.909 175.510 -0.207 0.000 1.132 81 N CA 0.087 53.093 53.050 -0.072 0.000 0.856 81 N CB 0.365 38.849 38.487 -0.005 0.000 1.020 81 N HN 0.334 nan 8.380 nan 0.000 0.509 82 K N 1.415 121.639 120.400 -0.293 0.000 2.276 82 K HA 0.172 4.487 4.320 -0.007 0.000 0.285 82 K C -0.256 175.971 176.600 -0.622 0.000 1.062 82 K CA -0.436 55.452 56.287 -0.665 0.000 0.918 82 K CB 0.810 33.098 32.500 -0.353 0.000 1.055 82 K HN -0.127 nan 8.250 nan 0.000 0.477 83 N N 2.809 120.910 118.700 -0.998 0.000 2.439 83 N HA 0.008 4.744 4.740 -0.007 0.000 0.249 83 N C 0.254 175.680 175.510 -0.139 0.000 1.003 83 N CA -0.431 52.412 53.050 -0.345 0.000 0.942 83 N CB 0.475 38.891 38.487 -0.119 0.000 1.115 83 N HN 0.664 nan 8.380 nan 0.000 0.505 84 W N 4.909 126.088 121.300 -0.202 0.000 2.338 84 W HA -0.168 4.489 4.660 -0.007 0.000 0.304 84 W C 1.551 177.981 176.519 -0.148 0.000 1.212 84 W CA 0.863 58.117 57.345 -0.151 0.000 1.264 84 W CB -0.064 29.308 29.460 -0.148 0.000 1.142 84 W HN 0.618 nan 8.180 nan 0.000 0.512 85 I N 0.710 121.254 120.570 -0.042 0.000 2.676 85 I HA -0.128 4.038 4.170 -0.007 0.000 0.259 85 I C 0.285 176.197 176.117 -0.342 0.000 1.194 85 I CA 1.251 62.343 61.300 -0.347 0.000 1.473 85 I CB -0.526 37.125 38.000 -0.582 0.000 1.096 85 I HN -0.222 nan 8.210 nan 0.000 0.443 86 D N 1.576 121.905 120.400 -0.118 0.000 2.558 86 D HA 0.050 4.686 4.640 -0.007 0.000 0.221 86 D C 1.271 177.587 176.300 0.026 0.000 1.143 86 D CA -0.026 53.989 54.000 0.024 0.000 1.010 86 D CB 0.430 41.363 40.800 0.222 0.000 1.068 86 D HN 0.185 nan 8.370 nan 0.000 0.511 87 K N 0.835 121.178 120.400 -0.096 0.000 2.147 87 K HA -0.169 4.147 4.320 -0.007 0.000 0.205 87 K C 1.652 178.326 176.600 0.124 0.000 1.049 87 K CA 0.759 56.989 56.287 -0.095 0.000 0.936 87 K CB 0.211 32.557 32.500 -0.257 0.000 0.722 87 K HN 0.235 nan 8.250 nan 0.000 0.446 88 E N 1.334 121.595 120.200 0.102 0.000 2.158 88 E HA -0.091 4.254 4.350 -0.007 0.000 0.191 88 E C 1.421 178.012 176.600 -0.015 0.000 0.982 88 E CA 0.922 57.371 56.400 0.081 0.000 0.823 88 E CB 0.238 29.966 29.700 0.048 0.000 0.766 88 E HN 0.373 nan 8.360 nan 0.000 0.468 89 E N -1.326 118.828 120.200 -0.078 0.000 2.318 89 E HA -0.043 4.303 4.350 -0.007 0.000 0.193 89 E C -0.248 175.996 176.600 -0.595 0.000 0.998 89 E CA 0.389 56.592 56.400 -0.328 0.000 0.859 89 E CB 0.320 29.794 29.700 -0.376 0.000 0.812 89 E HN 0.280 nan 8.360 nan 0.000 0.492 90 Y N 0.055 120.360 120.300 0.010 0.000 2.470 90 Y HA 0.204 4.750 4.550 -0.007 0.000 0.352 90 Y C -1.906 174.008 175.900 0.024 0.000 0.967 90 Y CA -2.047 56.057 58.100 0.007 0.000 1.121 90 Y CB 0.924 39.377 38.460 -0.011 0.000 1.149 90 Y HN 0.040 nan 8.280 nan 0.000 0.641 91 P HA -0.180 nan 4.420 nan 0.000 0.219 91 P C 1.384 178.800 177.300 0.194 0.000 1.150 91 P CA 1.244 64.476 63.100 0.220 0.000 0.814 91 P CB 0.677 32.447 31.700 0.116 0.000 0.787 92 Q N 0.133 120.006 119.800 0.123 0.000 2.212 92 Q HA 0.019 4.355 4.340 -0.007 0.000 0.199 92 Q C 2.308 178.347 176.000 0.065 0.000 0.950 92 Q CA 1.255 57.113 55.803 0.092 0.000 0.863 92 Q CB -0.847 27.935 28.738 0.074 0.000 0.944 92 Q HN 0.027 nan 8.270 nan 0.000 0.465 93 S N 0.269 116.016 115.700 0.079 0.000 2.359 93 S HA -0.211 4.255 4.470 -0.007 0.000 0.224 93 S C 1.900 176.486 174.600 -0.022 0.000 1.035 93 S CA 1.135 59.362 58.200 0.045 0.000 1.018 93 S CB -0.624 62.611 63.200 0.059 0.000 0.876 93 S HN 0.606 nan 8.310 nan 0.000 0.448 94 A N 1.664 124.442 122.820 -0.069 0.000 1.883 94 A HA 0.004 4.320 4.320 -0.007 0.000 0.217 94 A C 2.393 179.881 177.584 -0.160 0.000 1.186 94 A CA 1.934 53.834 52.037 -0.228 0.000 0.624 94 A CB -1.254 17.523 19.000 -0.371 0.000 0.822 94 A HN 0.542 nan 8.150 nan 0.000 0.444 95 A N -0.202 122.609 122.820 -0.014 0.000 1.908 95 A HA -0.119 4.197 4.320 -0.007 0.000 0.218 95 A C 2.140 179.683 177.584 -0.067 0.000 1.181 95 A CA 1.622 53.671 52.037 0.019 0.000 0.627 95 A CB -0.634 18.422 19.000 0.094 0.000 0.818 95 A HN 0.525 nan 8.150 nan 0.000 0.445 96 I N -0.490 120.014 120.570 -0.111 0.000 2.226 96 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 96 I C 2.276 178.294 176.117 -0.166 0.000 1.100 96 I CA 1.828 62.961 61.300 -0.278 0.000 1.374 96 I CB -0.481 37.373 38.000 -0.244 0.000 1.057 96 I HN 0.434 nan 8.210 nan 0.000 0.413 97 D N 1.274 121.675 120.400 0.001 0.000 2.116 97 D HA -0.222 4.414 4.640 -0.007 0.000 0.193 97 D C 2.200 178.590 176.300 0.149 0.000 0.998 97 D CA 1.587 55.689 54.000 0.170 0.000 0.836 97 D CB -0.073 40.830 40.800 0.171 0.000 0.951 97 D HN 0.240 nan 8.370 nan 0.000 0.449 98 L N -0.357 120.887 121.223 0.034 0.000 2.141 98 L HA -0.061 4.275 4.340 -0.007 0.000 0.209 98 L C 2.727 179.617 176.870 0.032 0.000 1.094 98 L CA 0.854 55.719 54.840 0.040 0.000 0.763 98 L CB -0.331 41.728 42.059 -0.001 0.000 0.908 98 L HN 0.032 nan 8.230 nan 0.000 0.437 99 R N -0.910 119.578 120.500 -0.020 0.000 2.091 99 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 99 R C 2.427 178.760 176.300 0.056 0.000 1.136 99 R CA 1.737 57.831 56.100 -0.010 0.000 0.959 99 R CB -0.823 29.399 30.300 -0.130 0.000 0.856 99 R HN 0.390 nan 8.270 nan 0.000 0.437 100 C N 0.079 119.420 119.300 0.068 0.000 2.429 100 C HA -0.073 4.383 4.460 -0.007 0.000 0.277 100 C C 2.731 177.602 174.990 -0.199 0.000 1.262 100 C CA 0.468 59.519 59.018 0.056 0.000 1.733 100 C CB -0.655 27.128 27.740 0.071 0.000 2.010 100 C HN 0.309 nan 8.230 nan 0.000 0.483 101 V N 1.972 121.852 119.914 -0.056 0.000 2.255 101 V HA -0.250 3.866 4.120 -0.007 0.000 0.247 101 V C 2.238 178.284 176.094 -0.081 0.000 1.051 101 V CA 2.249 64.536 62.300 -0.022 0.000 1.018 101 V CB -0.770 31.157 31.823 0.174 0.000 0.641 101 V HN 0.527 nan 8.190 nan 0.000 0.445 102 N N 0.042 118.719 118.700 -0.038 0.000 2.061 102 N HA -0.195 4.540 4.740 -0.007 0.000 0.193 102 N C 1.802 177.235 175.510 -0.129 0.000 1.030 102 N CA 1.956 54.971 53.050 -0.058 0.000 0.856 102 N CB -0.435 38.041 38.487 -0.018 0.000 1.023 102 N HN 0.463 nan 8.380 nan 0.000 0.424 103 M N -0.037 119.480 119.600 -0.139 0.000 2.132 103 M HA -0.086 4.390 4.480 -0.007 0.000 0.263 103 M C 2.115 178.145 176.300 -0.452 0.000 1.065 103 M CA 0.960 56.111 55.300 -0.247 0.000 1.122 103 M CB -0.196 32.294 32.600 -0.183 0.000 1.365 103 M HN -0.097 nan 8.290 nan 0.000 0.411 104 V N 0.397 119.993 119.914 -0.530 0.000 2.358 104 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 104 V C 2.663 178.279 176.094 -0.797 0.000 1.047 104 V CA 1.936 63.730 62.300 -0.843 0.000 1.035 104 V CB -1.218 30.009 31.823 -0.995 0.000 0.658 104 V HN 0.513 nan 8.190 nan 0.000 0.452 105 A N 0.280 122.854 122.820 -0.409 0.000 1.908 105 A HA -0.319 3.997 4.320 -0.007 0.000 0.218 105 A C 2.046 179.530 177.584 -0.167 0.000 1.181 105 A CA 2.284 54.222 52.037 -0.165 0.000 0.627 105 A CB -0.749 18.202 19.000 -0.081 0.000 0.818 105 A HN 0.614 nan 8.150 nan 0.000 0.445 106 D N -0.655 119.607 120.400 -0.231 0.000 2.104 106 D HA -0.166 4.470 4.640 -0.007 0.000 0.194 106 D C 1.737 177.837 176.300 -0.333 0.000 0.994 106 D CA 1.363 55.228 54.000 -0.225 0.000 0.830 106 D CB -0.235 40.446 40.800 -0.199 0.000 0.959 106 D HN 0.222 nan 8.370 nan 0.000 0.452 107 L N -0.359 120.602 121.223 -0.436 0.000 2.079 107 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 107 L C 1.209 177.869 176.870 -0.349 0.000 1.081 107 L CA 1.354 55.907 54.840 -0.477 0.000 0.752 107 L CB -0.506 41.179 42.059 -0.625 0.000 0.896 107 L HN 0.282 nan 8.230 nan 0.000 0.433 108 W N -0.546 120.540 121.300 -0.356 0.000 3.388 108 W HA 0.223 4.878 4.660 -0.007 0.000 0.324 108 W C 0.549 176.950 176.519 -0.196 0.000 1.250 108 W CA -0.029 57.098 57.345 -0.364 0.000 1.809 108 W CB -1.446 27.837 29.460 -0.296 0.000 1.083 108 W HN 0.456 nan 8.180 nan 0.000 0.685 109 H N -1.397 117.714 119.070 0.069 0.000 2.839 109 H HA -0.094 4.458 4.556 -0.007 0.000 0.298 109 H C 0.930 176.325 175.328 0.111 0.000 1.224 109 H CA 0.320 56.385 56.048 0.028 0.000 1.144 109 H CB -1.542 28.183 29.762 -0.062 0.000 1.372 109 H HN 0.070 nan 8.280 nan 0.000 0.408 110 A N 0.884 123.815 122.820 0.185 0.000 2.511 110 A HA 0.356 4.672 4.320 -0.007 0.000 0.242 110 A C -1.538 175.990 177.584 -0.093 0.000 1.069 110 A CA -0.923 51.039 52.037 -0.124 0.000 0.763 110 A CB 0.195 19.038 19.000 -0.262 0.000 1.001 110 A HN 0.171 nan 8.150 nan 0.000 0.498 111 P HA 0.200 nan 4.420 nan 0.000 0.264 111 P C 0.015 177.275 177.300 -0.067 0.000 1.183 111 P CA 0.518 63.576 63.100 -0.071 0.000 0.763 111 P CB 0.384 32.038 31.700 -0.077 0.000 0.807 112 A N 6.022 128.819 122.820 -0.039 0.000 2.561 112 A HA 0.200 4.516 4.320 -0.007 0.000 0.251 112 A C -1.484 176.081 177.584 -0.032 0.000 1.062 112 A CA -0.650 51.368 52.037 -0.033 0.000 0.761 112 A CB -1.267 17.721 19.000 -0.020 0.000 0.986 112 A HN 0.430 nan 8.150 nan 0.000 0.510 113 P HA 0.122 nan 4.420 nan 0.000 0.271 113 P C 0.474 177.766 177.300 -0.013 0.000 1.218 113 P CA -0.343 62.743 63.100 -0.023 0.000 0.780 113 P CB 0.762 32.453 31.700 -0.015 0.000 0.901 114 K N 2.522 122.916 120.400 -0.010 0.000 1.985 114 K HA -0.147 4.168 4.320 -0.007 0.000 0.210 114 K C 1.022 177.620 176.600 -0.002 0.000 1.047 114 K CA 1.730 58.013 56.287 -0.007 0.000 0.932 114 K CB -0.710 31.786 32.500 -0.006 0.000 0.716 114 K HN 0.534 nan 8.250 nan 0.000 0.439 115 N N -0.062 118.638 118.700 0.001 0.000 2.295 115 N HA 0.103 4.839 4.740 -0.007 0.000 0.221 115 N C 0.791 176.307 175.510 0.010 0.000 1.129 115 N CA 0.516 53.569 53.050 0.006 0.000 0.836 115 N CB 0.545 39.037 38.487 0.008 0.000 1.040 115 N HN 0.417 nan 8.380 nan 0.000 0.494 116 G N -0.653 108.151 108.800 0.007 0.000 2.162 116 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.260 116 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.260 116 G C -0.236 174.672 174.900 0.013 0.000 0.976 116 G CA 0.526 45.631 45.100 0.009 0.000 0.655 116 G HN 0.682 nan 8.290 nan 0.000 0.533 117 Q N 0.082 119.891 119.800 0.016 0.000 2.290 117 Q HA 0.751 5.087 4.340 -0.007 0.000 0.269 117 Q C 0.131 176.148 176.000 0.028 0.000 1.016 117 Q CA 0.348 56.166 55.803 0.025 0.000 0.754 117 Q CB 1.341 30.100 28.738 0.035 0.000 1.247 117 Q HN 1.173 nan 8.270 nan 0.000 0.451 118 A N 2.740 125.577 122.820 0.029 0.000 2.425 118 A HA 0.465 4.781 4.320 -0.007 0.000 0.242 118 A C -0.480 177.160 177.584 0.093 0.000 1.077 118 A CA -0.349 51.710 52.037 0.037 0.000 0.781 118 A CB 0.501 19.512 19.000 0.018 0.000 1.020 118 A HN 0.594 nan 8.150 nan 0.000 0.494 119 V N 2.040 122.029 119.914 0.125 0.000 2.368 119 V HA 0.637 4.752 4.120 -0.007 0.000 0.266 119 V C 0.839 177.179 176.094 0.409 0.000 1.045 119 V CA 0.848 63.278 62.300 0.217 0.000 0.899 119 V CB -0.167 31.772 31.823 0.194 0.000 1.006 119 V HN 1.456 nan 8.190 nan 0.000 0.470 120 G N 3.051 112.123 108.800 0.454 0.000 2.342 120 G HA2 0.599 4.555 3.960 -0.007 0.000 0.297 120 G HA3 0.599 4.555 3.960 -0.007 0.000 0.297 120 G C -1.033 174.191 174.900 0.540 0.000 1.313 120 G CA 0.100 45.564 45.100 0.606 0.000 0.830 120 G HN 0.707 nan 8.290 nan 0.000 0.506 121 T N -0.584 114.302 114.554 0.552 0.000 2.885 121 T HA 0.451 4.797 4.350 -0.007 0.000 0.322 121 T C -1.010 173.942 174.700 0.420 0.000 1.387 121 T CA -0.612 61.788 62.100 0.499 0.000 1.041 121 T CB 1.593 70.744 68.868 0.471 0.000 1.287 121 T HN 0.794 nan 8.240 nan 0.000 0.491 122 N N 1.560 120.441 118.700 0.301 0.000 2.482 122 N HA 0.385 5.121 4.740 -0.007 0.000 0.260 122 N C -0.204 175.030 175.510 -0.460 0.000 1.236 122 N CA 0.464 53.282 53.050 -0.386 0.000 0.938 122 N CB 0.976 39.187 38.487 -0.459 0.000 1.128 122 N HN 0.876 nan 8.380 nan 0.000 0.448 123 T N -0.419 113.751 114.554 -0.639 0.000 2.778 123 T HA 0.353 4.699 4.350 -0.007 0.000 0.293 123 T C 1.425 175.798 174.700 -0.545 0.000 1.144 123 T CA -0.816 60.966 62.100 -0.531 0.000 1.010 123 T CB 0.696 69.379 68.868 -0.309 0.000 1.325 123 T HN 0.252 nan 8.240 nan 0.000 0.515 124 I N 0.844 121.177 120.570 -0.395 0.000 2.493 124 I HA 0.232 4.398 4.170 -0.007 0.000 0.254 124 I C 1.415 177.429 176.117 -0.171 0.000 1.160 124 I CA 1.660 62.792 61.300 -0.280 0.000 1.445 124 I CB -1.078 36.808 38.000 -0.190 0.000 1.086 124 I HN 1.026 nan 8.210 nan 0.000 0.433 125 G N -1.587 107.104 108.800 -0.181 0.000 2.430 125 G HA2 0.172 4.128 3.960 -0.007 0.000 0.300 125 G HA3 0.172 4.128 3.960 -0.007 0.000 0.300 125 G C 0.200 175.030 174.900 -0.117 0.000 1.330 125 G CA 0.041 45.069 45.100 -0.121 0.000 0.813 125 G HN -0.153 nan 8.290 nan 0.000 0.487 126 S N -0.532 115.134 115.700 -0.057 0.000 2.419 126 S HA -0.099 4.366 4.470 -0.007 0.000 0.233 126 S C 2.552 177.091 174.600 -0.103 0.000 1.016 126 S CA 1.899 60.081 58.200 -0.031 0.000 0.974 126 S CB -0.187 63.032 63.200 0.031 0.000 0.786 126 S HN 0.716 nan 8.310 nan 0.000 0.492 127 S N 1.343 116.980 115.700 -0.104 0.000 2.348 127 S HA -0.181 4.285 4.470 -0.007 0.000 0.221 127 S C 1.940 176.437 174.600 -0.171 0.000 1.033 127 S CA 1.690 59.797 58.200 -0.155 0.000 1.010 127 S CB -0.420 62.728 63.200 -0.087 0.000 0.891 127 S HN 0.660 nan 8.310 nan 0.000 0.442 128 E N 0.351 120.476 120.200 -0.124 0.000 2.085 128 E HA -0.142 4.204 4.350 -0.007 0.000 0.194 128 E C 2.082 178.570 176.600 -0.187 0.000 0.994 128 E CA 1.142 57.464 56.400 -0.130 0.000 0.801 128 E CB -0.454 29.167 29.700 -0.131 0.000 0.743 128 E HN 0.594 nan 8.360 nan 0.000 0.453 129 A N 0.458 123.176 122.820 -0.169 0.000 1.902 129 A HA -0.196 4.120 4.320 -0.007 0.000 0.217 129 A C 2.480 179.942 177.584 -0.203 0.000 1.181 129 A CA 1.442 53.397 52.037 -0.136 0.000 0.623 129 A CB -0.918 18.056 19.000 -0.043 0.000 0.818 129 A HN 0.546 nan 8.150 nan 0.000 0.443 130 C N -1.144 117.969 119.300 -0.311 0.000 2.425 130 C HA -0.084 4.372 4.460 -0.007 0.000 0.277 130 C C 2.848 177.362 174.990 -0.794 0.000 1.280 130 C CA 1.387 60.022 59.018 -0.638 0.000 1.744 130 C CB -1.322 25.773 27.740 -1.075 0.000 1.989 130 C HN 0.652 nan 8.230 nan 0.000 0.491 131 M N 0.258 119.522 119.600 -0.559 0.000 2.175 131 M HA -0.082 4.394 4.480 -0.007 0.000 0.264 131 M C 2.025 178.053 176.300 -0.454 0.000 1.063 131 M CA 1.596 56.601 55.300 -0.491 0.000 1.119 131 M CB -0.359 32.131 32.600 -0.184 0.000 1.377 131 M HN 0.344 nan 8.290 nan 0.000 0.415 132 L N -0.858 120.155 121.223 -0.350 0.000 2.046 132 L HA -0.109 4.227 4.340 -0.007 0.000 0.208 132 L C 2.650 179.599 176.870 0.132 0.000 1.077 132 L CA 1.364 56.024 54.840 -0.300 0.000 0.747 132 L CB -1.459 40.325 42.059 -0.459 0.000 0.896 132 L HN 0.416 nan 8.230 nan 0.000 0.432 133 G N -0.197 108.589 108.800 -0.024 0.000 2.408 133 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.217 133 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.217 133 G C 1.592 176.455 174.900 -0.062 0.000 1.150 133 G CA 0.719 45.827 45.100 0.013 0.000 0.776 133 G HN 0.476 nan 8.290 nan 0.000 0.542 134 G N 0.618 109.181 108.800 -0.396 0.000 2.404 134 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.215 134 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.215 134 G C 1.871 176.714 174.900 -0.094 0.000 1.174 134 G CA 0.898 45.610 45.100 -0.647 0.000 0.780 134 G HN 0.383 nan 8.290 nan 0.000 0.537 135 M N 0.684 120.268 119.600 -0.027 0.000 2.117 135 M HA -0.037 4.439 4.480 -0.007 0.000 0.262 135 M C 3.025 179.531 176.300 0.343 0.000 1.065 135 M CA 1.435 56.851 55.300 0.193 0.000 1.114 135 M CB -0.175 32.417 32.600 -0.012 0.000 1.361 135 M HN 0.343 nan 8.290 nan 0.000 0.408 136 A N -0.156 122.849 122.820 0.309 0.000 1.930 136 A HA -0.168 4.148 4.320 -0.007 0.000 0.217 136 A C 2.086 179.893 177.584 0.372 0.000 1.175 136 A CA 1.413 53.635 52.037 0.309 0.000 0.627 136 A CB -0.564 18.675 19.000 0.399 0.000 0.815 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 M N -0.875 118.931 119.600 0.343 0.000 2.086 137 M HA -0.173 4.303 4.480 -0.007 0.000 0.261 137 M C 2.340 178.871 176.300 0.384 0.000 1.067 137 M CA 2.073 57.562 55.300 0.315 0.000 1.116 137 M CB -0.266 32.460 32.600 0.209 0.000 1.348 137 M HN 0.492 nan 8.290 nan 0.000 0.407 138 K N -0.183 120.483 120.400 0.444 0.000 2.057 138 K HA -0.202 4.114 4.320 -0.007 0.000 0.207 138 K C 1.977 178.904 176.600 0.544 0.000 1.049 138 K CA 1.386 57.966 56.287 0.487 0.000 0.931 138 K CB -0.164 32.644 32.500 0.513 0.000 0.714 138 K HN 0.460 nan 8.250 nan 0.000 0.440 139 W N 1.274 122.734 121.300 0.267 0.000 2.358 139 W HA -0.141 4.515 4.660 -0.007 0.000 0.303 139 W C 2.160 178.787 176.519 0.180 0.000 1.208 139 W CA 0.937 58.402 57.345 0.200 0.000 1.274 139 W CB -0.102 29.431 29.460 0.123 0.000 1.138 139 W HN 0.203 nan 8.180 nan 0.000 0.515 140 R N -0.971 119.775 120.500 0.410 0.000 2.081 140 R HA -0.218 4.118 4.340 -0.007 0.000 0.235 140 R C 1.980 178.440 176.300 0.267 0.000 1.131 140 R CA 1.982 58.251 56.100 0.283 0.000 0.960 140 R CB -1.159 29.296 30.300 0.258 0.000 0.856 140 R HN 0.213 nan 8.270 nan 0.000 0.436 141 W N 1.932 123.313 121.300 0.136 0.000 2.355 141 W HA -0.153 4.503 4.660 -0.007 0.000 0.309 141 W C 2.046 178.598 176.519 0.055 0.000 1.206 141 W CA 1.220 58.623 57.345 0.096 0.000 1.284 141 W CB -0.120 29.404 29.460 0.106 0.000 1.145 141 W HN -0.124 nan 8.180 nan 0.000 0.502 142 R N 0.326 120.847 120.500 0.036 0.000 2.113 142 R HA -0.237 4.099 4.340 -0.007 0.000 0.244 142 R C 2.099 178.230 176.300 -0.282 0.000 1.142 142 R CA 2.299 58.226 56.100 -0.288 0.000 0.953 142 R CB -0.523 29.686 30.300 -0.151 0.000 0.860 142 R HN 0.100 nan 8.270 nan 0.000 0.438 143 K N -0.014 120.319 120.400 -0.111 0.000 2.057 143 K HA -0.105 4.211 4.320 -0.007 0.000 0.207 143 K C 2.113 178.646 176.600 -0.112 0.000 1.049 143 K CA 1.191 57.431 56.287 -0.077 0.000 0.931 143 K CB -0.142 32.365 32.500 0.011 0.000 0.714 143 K HN 0.074 nan 8.250 nan 0.000 0.440 144 R N -0.195 120.234 120.500 -0.119 0.000 2.083 144 R HA -0.096 4.240 4.340 -0.007 0.000 0.237 144 R C 2.133 178.307 176.300 -0.210 0.000 1.137 144 R CA 1.667 57.695 56.100 -0.120 0.000 0.951 144 R CB -0.128 30.125 30.300 -0.078 0.000 0.851 144 R HN 0.172 nan 8.270 nan 0.000 0.434 145 M N 0.184 119.542 119.600 -0.403 0.000 2.117 145 M HA -0.145 4.331 4.480 -0.007 0.000 0.262 145 M C 1.860 178.004 176.300 -0.261 0.000 1.065 145 M CA 1.644 56.693 55.300 -0.417 0.000 1.114 145 M CB -0.846 31.299 32.600 -0.758 0.000 1.361 145 M HN 0.147 nan 8.290 nan 0.000 0.408 146 E N 0.347 120.404 120.200 -0.238 0.000 2.110 146 E HA -0.124 4.222 4.350 -0.007 0.000 0.193 146 E C 1.984 178.522 176.600 -0.104 0.000 0.988 146 E CA 1.299 57.608 56.400 -0.152 0.000 0.804 146 E CB -0.137 29.483 29.700 -0.133 0.000 0.745 146 E HN 0.517 nan 8.360 nan 0.000 0.458 147 A N 0.612 123.375 122.820 -0.096 0.000 2.125 147 A HA -0.004 4.312 4.320 -0.007 0.000 0.219 147 A C 1.966 179.515 177.584 -0.059 0.000 1.156 147 A CA 1.446 53.444 52.037 -0.065 0.000 0.671 147 A CB -0.120 18.849 19.000 -0.052 0.000 0.794 147 A HN 0.240 nan 8.150 nan 0.000 0.459 148 A N -2.074 120.701 122.820 -0.074 0.000 2.535 148 A HA 0.482 4.798 4.320 -0.007 0.000 0.273 148 A C 1.490 179.038 177.584 -0.059 0.000 1.267 148 A CA 0.844 52.846 52.037 -0.059 0.000 0.940 148 A CB -0.763 18.203 19.000 -0.056 0.000 1.101 148 A HN 1.751 nan 8.150 nan 0.000 0.521 149 G N 0.037 108.797 108.800 -0.066 0.000 2.155 149 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.257 149 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.257 149 G C 0.212 175.074 174.900 -0.062 0.000 0.983 149 G CA 0.887 45.953 45.100 -0.058 0.000 0.676 149 G HN 0.600 nan 8.290 nan 0.000 0.528 150 K N 1.153 121.501 120.400 -0.086 0.000 2.098 150 K HA 0.514 4.830 4.320 -0.007 0.000 0.261 150 K C -1.929 174.612 176.600 -0.099 0.000 0.987 150 K CA -1.751 54.489 56.287 -0.079 0.000 0.916 150 K CB 1.229 33.681 32.500 -0.080 0.000 1.039 150 K HN 0.063 nan 8.250 nan 0.000 0.455 151 P HA -0.007 nan 4.420 nan 0.000 0.269 151 P C -0.185 177.088 177.300 -0.045 0.000 1.215 151 P CA -0.093 62.988 63.100 -0.031 0.000 0.780 151 P CB 0.608 32.317 31.700 0.015 0.000 0.898 152 T N -3.682 110.860 114.554 -0.020 0.000 3.339 152 T HA 0.106 4.452 4.350 -0.007 0.000 0.292 152 T C 0.488 175.349 174.700 0.268 0.000 1.012 152 T CA -0.360 61.753 62.100 0.022 0.000 0.937 152 T CB -0.601 68.160 68.868 -0.179 0.000 1.164 152 T HN 0.388 nan 8.240 nan 0.000 0.509 153 D N 0.716 121.239 120.400 0.204 0.000 2.360 153 D HA 0.022 4.657 4.640 -0.007 0.000 0.210 153 D C 0.666 177.060 176.300 0.157 0.000 1.047 153 D CA -0.105 53.988 54.000 0.155 0.000 0.854 153 D CB 0.209 41.061 40.800 0.086 0.000 0.936 153 D HN 0.217 nan 8.370 nan 0.000 0.514 154 K N 1.829 122.355 120.400 0.210 0.000 3.205 154 K HA 0.272 4.588 4.320 -0.007 0.000 0.202 154 K C -2.535 174.071 176.600 0.010 0.000 1.160 154 K CA -1.434 54.919 56.287 0.110 0.000 0.995 154 K CB 1.527 34.087 32.500 0.100 0.000 1.041 154 K HN 0.241 nan 8.250 nan 0.000 0.507 155 P HA -0.011 nan 4.420 nan 0.000 0.268 155 P C -0.587 176.537 177.300 -0.294 0.000 1.205 155 P CA -0.042 62.725 63.100 -0.554 0.000 0.771 155 P CB 0.514 31.862 31.700 -0.586 0.000 0.858 156 N N 1.769 120.280 118.700 -0.315 0.000 2.405 156 N HA 0.659 5.395 4.740 -0.007 0.000 0.285 156 N C -1.664 173.752 175.510 -0.157 0.000 1.262 156 N CA -1.004 51.948 53.050 -0.164 0.000 0.773 156 N CB 1.175 39.599 38.487 -0.104 0.000 1.490 156 N HN 0.263 nan 8.380 nan 0.000 0.486 157 L N 0.376 121.549 121.223 -0.083 0.000 2.408 157 L HA 0.707 5.043 4.340 -0.007 0.000 0.268 157 L C -1.658 175.153 176.870 -0.099 0.000 0.986 157 L CA -0.809 53.984 54.840 -0.078 0.000 0.820 157 L CB 2.116 44.178 42.059 0.004 0.000 1.303 157 L HN 0.524 nan 8.230 nan 0.000 0.411 158 V N 4.054 123.894 119.914 -0.123 0.000 2.435 158 V HA 0.742 4.858 4.120 -0.007 0.000 0.290 158 V C -0.093 175.910 176.094 -0.152 0.000 1.030 158 V CA -0.179 62.048 62.300 -0.121 0.000 0.881 158 V CB 1.216 32.970 31.823 -0.115 0.000 0.983 158 V HN 1.093 nan 8.190 nan 0.000 0.445 159 C N 2.256 121.476 119.300 -0.133 0.000 3.321 159 C HA 0.956 5.412 4.460 -0.007 0.000 0.329 159 C C 0.559 175.508 174.990 -0.068 0.000 1.394 159 C CA -0.068 58.862 59.018 -0.145 0.000 1.291 159 C CB 1.147 28.739 27.740 -0.246 0.000 1.606 159 C HN 0.984 nan 8.230 nan 0.000 0.463 160 G N -0.182 108.600 108.800 -0.030 0.000 2.882 160 G HA2 0.732 4.688 3.960 -0.007 0.000 0.164 160 G HA3 0.732 4.688 3.960 -0.007 0.000 0.164 160 G C -2.473 172.475 174.900 0.081 0.000 1.429 160 G CA -0.647 44.474 45.100 0.034 0.000 1.059 160 G HN 0.802 nan 8.290 nan 0.000 0.581 161 P HA 0.202 nan 4.420 nan 0.000 0.244 161 P C 0.235 177.746 177.300 0.352 0.000 1.769 161 P CA -0.188 63.054 63.100 0.236 0.000 1.102 161 P CB 0.061 31.910 31.700 0.249 0.000 1.937 162 V N -0.105 119.989 119.914 0.300 0.000 2.953 162 V HA 0.276 4.392 4.120 -0.007 0.000 0.304 162 V C 0.700 177.033 176.094 0.399 0.000 1.073 162 V CA -0.807 61.683 62.300 0.316 0.000 1.064 162 V CB 0.606 32.599 31.823 0.284 0.000 1.047 162 V HN 0.263 nan 8.190 nan 0.000 0.478 163 Q N 0.832 120.807 119.800 0.292 0.000 2.454 163 Q HA 0.132 4.468 4.340 -0.007 0.000 0.247 163 Q C 0.854 177.013 176.000 0.264 0.000 1.028 163 Q CA 0.005 55.904 55.803 0.160 0.000 0.910 163 Q CB 1.080 29.827 28.738 0.016 0.000 1.276 163 Q HN 0.897 nan 8.270 nan 0.000 0.489 164 I N 2.817 123.474 120.570 0.145 0.000 2.423 164 I HA -0.314 3.852 4.170 -0.007 0.000 0.254 164 I C 2.334 178.538 176.117 0.144 0.000 1.151 164 I CA 1.482 62.866 61.300 0.139 0.000 1.421 164 I CB -0.312 37.687 38.000 -0.001 0.000 1.079 164 I HN 0.865 nan 8.210 nan 0.000 0.431 165 C N -0.931 118.383 119.300 0.024 0.000 2.403 165 C HA -0.198 4.258 4.460 -0.007 0.000 0.279 165 C C 2.441 177.362 174.990 -0.114 0.000 1.269 165 C CA 0.348 59.303 59.018 -0.103 0.000 1.774 165 C CB -2.231 25.353 27.740 -0.260 0.000 1.993 165 C HN 0.692 nan 8.230 nan 0.000 0.496 166 W N 0.140 121.522 121.300 0.137 0.000 2.402 166 W HA 0.024 4.679 4.660 -0.007 0.000 0.286 166 W C 2.980 179.568 176.519 0.116 0.000 1.221 166 W CA 1.306 58.730 57.345 0.130 0.000 1.257 166 W CB -0.579 28.918 29.460 0.062 0.000 1.120 166 W HN 0.485 nan 8.180 nan 0.000 0.551 167 H N 0.442 119.652 119.070 0.235 0.000 2.353 167 H HA -0.095 4.457 4.556 -0.007 0.000 0.300 167 H C 1.897 177.210 175.328 -0.025 0.000 1.090 167 H CA 1.522 57.634 56.048 0.106 0.000 1.327 167 H CB -0.066 29.732 29.762 0.060 0.000 1.383 167 H HN 0.244 nan 8.280 nan 0.000 0.508 168 K N 0.357 120.767 120.400 0.015 0.000 2.057 168 K HA -0.140 4.176 4.320 -0.007 0.000 0.206 168 K C 2.104 178.520 176.600 -0.306 0.000 1.050 168 K CA 1.098 57.162 56.287 -0.372 0.000 0.935 168 K CB -0.323 31.984 32.500 -0.322 0.000 0.715 168 K HN 0.097 nan 8.250 nan 0.000 0.439 169 F N 2.252 122.185 119.950 -0.028 0.000 2.091 169 F HA -0.266 4.257 4.527 -0.007 0.000 0.299 169 F C 2.245 178.224 175.800 0.299 0.000 1.103 169 F CA 1.548 59.688 58.000 0.233 0.000 1.228 169 F CB -0.469 38.591 39.000 0.100 0.000 0.984 169 F HN -0.007 nan 8.300 nan 0.000 0.477 170 A N 0.327 123.156 122.820 0.016 0.000 1.877 170 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 170 A C 2.234 179.755 177.584 -0.105 0.000 1.186 170 A CA 1.855 53.842 52.037 -0.083 0.000 0.620 170 A CB -0.835 18.183 19.000 0.030 0.000 0.822 170 A HN 0.422 nan 8.150 nan 0.000 0.443 171 R N -1.246 119.189 120.500 -0.109 0.000 2.073 171 R HA -0.144 4.191 4.340 -0.007 0.000 0.234 171 R C 1.766 178.072 176.300 0.009 0.000 1.134 171 R CA 1.946 57.995 56.100 -0.084 0.000 0.952 171 R CB -0.742 29.459 30.300 -0.165 0.000 0.850 171 R HN 0.564 nan 8.270 nan 0.000 0.433 172 Y N -1.954 118.291 120.300 -0.092 0.000 2.395 172 Y HA -0.030 4.516 4.550 -0.007 0.000 0.293 172 Y C 1.297 176.907 175.900 -0.483 0.000 1.123 172 Y CA 0.015 57.933 58.100 -0.303 0.000 1.227 172 Y CB -0.208 38.005 38.460 -0.412 0.000 1.012 172 Y HN 0.176 nan 8.280 nan 0.000 0.552 173 W N 0.639 121.863 121.300 -0.126 0.000 2.991 173 W HA 0.172 4.828 4.660 -0.007 0.000 0.391 173 W C -0.394 176.041 176.519 -0.141 0.000 1.054 173 W CA -0.076 57.172 57.345 -0.161 0.000 1.856 173 W CB 0.123 29.370 29.460 -0.355 0.000 1.132 173 W HN 0.074 nan 8.180 nan 0.000 0.601 174 D N 1.054 121.460 120.400 0.011 0.000 2.697 174 D HA -0.149 4.487 4.640 -0.007 0.000 0.238 174 D C -0.397 175.902 176.300 -0.002 0.000 1.152 174 D CA 0.757 54.761 54.000 0.007 0.000 0.666 174 D CB -1.472 39.344 40.800 0.027 0.000 1.037 174 D HN -0.127 nan 8.370 nan 0.000 0.423 175 V N 0.696 120.583 119.914 -0.045 0.000 2.495 175 V HA 0.197 4.313 4.120 -0.007 0.000 0.298 175 V C 0.641 176.717 176.094 -0.030 0.000 1.031 175 V CA -0.821 61.454 62.300 -0.042 0.000 0.871 175 V CB 2.188 33.993 31.823 -0.029 0.000 0.988 175 V HN 0.176 nan 8.190 nan 0.000 0.432 176 E N 3.916 124.095 120.200 -0.036 0.000 2.257 176 E HA 0.230 4.576 4.350 -0.007 0.000 0.278 176 E C -0.953 175.630 176.600 -0.029 0.000 1.049 176 E CA -0.644 55.739 56.400 -0.028 0.000 0.876 176 E CB 1.140 30.823 29.700 -0.028 0.000 1.035 176 E HN 0.525 nan 8.360 nan 0.000 0.419 177 L N 5.596 126.802 121.223 -0.028 0.000 2.281 177 L HA 0.225 4.561 4.340 -0.007 0.000 0.285 177 L C -0.214 176.623 176.870 -0.055 0.000 1.074 177 L CA 0.129 54.942 54.840 -0.046 0.000 0.817 177 L CB 0.567 42.570 42.059 -0.093 0.000 1.168 177 L HN 0.536 nan 8.230 nan 0.000 0.434 178 R N 4.598 125.061 120.500 -0.062 0.000 2.755 178 R HA 0.198 4.534 4.340 -0.007 0.000 0.268 178 R C -0.581 175.681 176.300 -0.063 0.000 1.295 178 R CA -0.234 55.831 56.100 -0.057 0.000 1.379 178 R CB 0.368 30.632 30.300 -0.059 0.000 1.170 178 R HN 0.592 nan 8.270 nan 0.000 0.584 179 E N 3.363 123.531 120.200 -0.052 0.000 2.105 179 E HA 0.103 4.449 4.350 -0.007 0.000 0.285 179 E C -0.523 176.063 176.600 -0.023 0.000 1.055 179 E CA -0.634 55.743 56.400 -0.038 0.000 0.843 179 E CB 0.602 30.292 29.700 -0.015 0.000 1.067 179 E HN 0.356 nan 8.360 nan 0.000 0.398 180 I N 8.431 128.983 120.570 -0.030 0.000 2.494 180 I HA 0.066 4.232 4.170 -0.007 0.000 0.289 180 I C -1.818 174.286 176.117 -0.022 0.000 1.106 180 I CA -1.404 59.876 61.300 -0.033 0.000 1.369 180 I CB 0.370 38.342 38.000 -0.046 0.000 1.410 180 I HN 0.443 nan 8.210 nan 0.000 0.523 181 P HA 0.126 nan 4.420 nan 0.000 0.275 181 P C -0.436 176.842 177.300 -0.037 0.000 1.228 181 P CA -0.399 62.688 63.100 -0.021 0.000 0.786 181 P CB 0.619 32.307 31.700 -0.021 0.000 0.927 182 M N 2.839 122.421 119.600 -0.029 0.000 2.252 182 M HA 0.128 4.604 4.480 -0.007 0.000 0.333 182 M C 1.054 177.329 176.300 -0.042 0.000 1.111 182 M CA 0.881 56.161 55.300 -0.032 0.000 1.140 182 M CB 0.054 32.646 32.600 -0.014 0.000 1.538 182 M HN 0.392 nan 8.290 nan 0.000 0.448 183 R N 1.980 122.449 120.500 -0.052 0.000 2.740 183 R HA 0.691 5.027 4.340 -0.007 0.000 0.273 183 R C -3.142 173.140 176.300 -0.030 0.000 0.998 183 R CA -2.066 54.009 56.100 -0.042 0.000 0.900 183 R CB 0.344 30.613 30.300 -0.052 0.000 1.223 183 R HN 0.206 nan 8.270 nan 0.000 0.466 184 P HA 0.010 nan 4.420 nan 0.000 0.261 184 P C 0.584 177.884 177.300 -0.001 0.000 1.173 184 P CA 1.865 64.964 63.100 -0.003 0.000 0.760 184 P CB 0.705 32.403 31.700 -0.004 0.000 0.783 185 G N 2.308 111.122 108.800 0.023 0.000 2.253 185 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.251 185 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.251 185 G C -0.048 174.867 174.900 0.024 0.000 0.998 185 G CA 0.429 45.550 45.100 0.035 0.000 0.621 185 G HN 0.757 nan 8.290 nan 0.000 0.524 186 Q N -0.239 119.533 119.800 -0.046 0.000 2.961 186 Q HA 0.614 4.950 4.340 -0.007 0.000 0.223 186 Q C -0.267 175.606 176.000 -0.210 0.000 0.859 186 Q CA -0.865 54.806 55.803 -0.220 0.000 0.771 186 Q CB 0.398 28.862 28.738 -0.456 0.000 1.389 186 Q HN 0.329 nan 8.270 nan 0.000 0.460 187 L N 4.221 125.481 121.223 0.062 0.000 2.928 187 L HA 0.425 4.761 4.340 -0.007 0.000 0.236 187 L C -0.822 176.220 176.870 0.286 0.000 1.290 187 L CA -0.179 54.752 54.840 0.151 0.000 1.099 187 L CB -0.709 41.469 42.059 0.198 0.000 1.437 187 L HN 0.582 nan 8.230 nan 0.000 0.493 188 F N -3.266 116.719 119.950 0.059 0.000 2.773 188 F HA 0.430 4.953 4.527 -0.007 0.000 0.314 188 F C -0.702 175.126 175.800 0.048 0.000 1.160 188 F CA -1.537 56.500 58.000 0.062 0.000 0.920 188 F CB 1.285 40.329 39.000 0.073 0.000 1.323 188 F HN -0.219 nan 8.300 nan 0.000 0.457 189 M N 3.869 123.571 119.600 0.170 0.000 2.266 189 M HA 0.184 4.660 4.480 -0.007 0.000 0.340 189 M C -0.757 175.615 176.300 0.121 0.000 1.486 189 M CA -0.221 55.114 55.300 0.059 0.000 1.209 189 M CB -0.097 32.546 32.600 0.072 0.000 1.714 189 M HN 0.739 nan 8.290 nan 0.000 0.459 190 D N 5.861 126.227 120.400 -0.057 0.000 2.312 190 D HA 0.270 4.906 4.640 -0.007 0.000 0.248 190 D C -2.443 173.883 176.300 0.044 0.000 1.086 190 D CA -1.640 52.384 54.000 0.039 0.000 0.948 190 D CB 0.662 41.405 40.800 -0.096 0.000 1.162 190 D HN 0.295 nan 8.370 nan 0.000 0.446 191 P HA -0.137 nan 4.420 nan 0.000 0.217 191 P C 1.466 178.762 177.300 -0.007 0.000 1.150 191 P CA 1.420 64.542 63.100 0.036 0.000 0.832 191 P CB 0.178 31.914 31.700 0.059 0.000 0.787 192 K N 0.231 120.628 120.400 -0.004 0.000 2.002 192 K HA -0.147 4.169 4.320 -0.007 0.000 0.209 192 K C 2.231 178.805 176.600 -0.043 0.000 1.048 192 K CA 1.427 57.702 56.287 -0.019 0.000 0.930 192 K CB -0.184 32.310 32.500 -0.011 0.000 0.714 192 K HN -0.090 nan 8.250 nan 0.000 0.438 193 R N 0.214 120.684 120.500 -0.051 0.000 2.115 193 R HA -0.093 4.243 4.340 -0.007 0.000 0.230 193 R C 2.462 178.717 176.300 -0.076 0.000 1.111 193 R CA 1.550 57.613 56.100 -0.062 0.000 0.976 193 R CB -0.277 29.982 30.300 -0.069 0.000 0.870 193 R HN 0.408 nan 8.270 nan 0.000 0.445 194 M N 0.761 120.315 119.600 -0.077 0.000 2.065 194 M HA -0.219 4.257 4.480 -0.007 0.000 0.259 194 M C 1.800 177.996 176.300 -0.173 0.000 1.069 194 M CA 1.813 57.051 55.300 -0.102 0.000 1.110 194 M CB -0.041 32.513 32.600 -0.077 0.000 1.328 194 M HN 0.043 nan 8.290 nan 0.000 0.405 195 I N 0.959 121.411 120.570 -0.197 0.000 2.163 195 I HA -0.284 3.881 4.170 -0.007 0.000 0.243 195 I C 2.165 178.125 176.117 -0.261 0.000 1.085 195 I CA 1.761 62.861 61.300 -0.334 0.000 1.347 195 I CB -1.675 36.184 38.000 -0.234 0.000 1.044 195 I HN 0.447 nan 8.210 nan 0.000 0.408 196 E N 0.732 120.853 120.200 -0.131 0.000 2.171 196 E HA -0.196 4.150 4.350 -0.007 0.000 0.197 196 E C 2.124 178.676 176.600 -0.080 0.000 0.997 196 E CA 1.431 57.785 56.400 -0.075 0.000 0.810 196 E CB -0.135 29.538 29.700 -0.045 0.000 0.738 196 E HN 0.521 nan 8.360 nan 0.000 0.467 197 A N 0.230 122.986 122.820 -0.106 0.000 2.169 197 A HA 0.020 4.336 4.320 -0.007 0.000 0.212 197 A C 0.965 178.487 177.584 -0.103 0.000 1.153 197 A CA -0.039 51.946 52.037 -0.087 0.000 0.756 197 A CB 0.057 19.008 19.000 -0.081 0.000 0.813 197 A HN 0.208 nan 8.150 nan 0.000 0.471 198 C N 1.684 120.873 119.300 -0.186 0.000 2.536 198 C HA 0.572 5.028 4.460 -0.007 0.000 0.396 198 C C 0.173 175.158 174.990 -0.009 0.000 1.279 198 C CA -0.332 58.574 59.018 -0.187 0.000 2.148 198 C CB 0.094 27.541 27.740 -0.488 0.000 2.584 198 C HN 0.763 nan 8.230 nan 0.000 0.579 199 D N 0.159 120.623 120.400 0.107 0.000 2.895 199 D HA 0.170 4.806 4.640 -0.007 0.000 0.320 199 D C 0.585 177.029 176.300 0.240 0.000 1.249 199 D CA -0.666 53.468 54.000 0.222 0.000 0.997 199 D CB 0.039 40.924 40.800 0.142 0.000 1.430 199 D HN 0.598 nan 8.370 nan 0.000 0.558 200 E N -0.556 119.776 120.200 0.219 0.000 2.338 200 E HA -0.164 4.182 4.350 -0.007 0.000 0.197 200 E C 0.312 177.141 176.600 0.382 0.000 1.007 200 E CA 0.762 57.311 56.400 0.248 0.000 0.849 200 E CB -0.375 29.431 29.700 0.177 0.000 0.774 200 E HN 0.248 nan 8.360 nan 0.000 0.506 201 N N 0.734 119.605 118.700 0.286 0.000 2.336 201 N HA 0.011 4.747 4.740 -0.007 0.000 0.189 201 N C -0.390 175.017 175.510 -0.171 0.000 1.113 201 N CA 0.381 53.581 53.050 0.251 0.000 0.858 201 N CB 0.605 39.181 38.487 0.149 0.000 0.970 201 N HN 0.051 nan 8.380 nan 0.000 0.471 202 T N 2.053 116.574 114.554 -0.054 0.000 2.738 202 T HA 0.130 4.476 4.350 -0.007 0.000 0.293 202 T C 1.919 176.478 174.700 -0.234 0.000 0.913 202 T CA -0.274 61.737 62.100 -0.148 0.000 1.103 202 T CB 0.452 69.304 68.868 -0.027 0.000 0.880 202 T HN 0.232 nan 8.240 nan 0.000 0.526 203 I N 1.068 121.402 120.570 -0.394 0.000 2.676 203 I HA 0.380 4.545 4.170 -0.007 0.000 0.259 203 I C 0.948 177.060 176.117 -0.009 0.000 1.194 203 I CA 0.191 61.334 61.300 -0.262 0.000 1.473 203 I CB -0.048 37.804 38.000 -0.247 0.000 1.096 203 I HN 0.647 nan 8.210 nan 0.000 0.443 204 G N 0.062 108.839 108.800 -0.039 0.000 2.316 204 G HA2 0.422 4.378 3.960 -0.007 0.000 0.296 204 G HA3 0.422 4.378 3.960 -0.007 0.000 0.296 204 G C -1.783 173.074 174.900 -0.072 0.000 1.399 204 G CA -0.463 44.630 45.100 -0.012 0.000 0.833 204 G HN -0.078 nan 8.290 nan 0.000 0.565 205 V N 0.070 119.942 119.914 -0.069 0.000 2.495 205 V HA 0.604 4.720 4.120 -0.007 0.000 0.298 205 V C -0.174 175.835 176.094 -0.141 0.000 1.031 205 V CA -0.661 61.574 62.300 -0.108 0.000 0.871 205 V CB 1.674 33.451 31.823 -0.077 0.000 0.988 205 V HN 0.720 nan 8.190 nan 0.000 0.432 206 V N 7.554 127.325 119.914 -0.240 0.000 2.284 206 V HA 0.346 4.461 4.120 -0.007 0.000 0.274 206 V C -2.349 173.621 176.094 -0.206 0.000 1.023 206 V CA -1.706 60.408 62.300 -0.309 0.000 0.808 206 V CB 1.271 32.630 31.823 -0.772 0.000 1.035 206 V HN 0.737 nan 8.190 nan 0.000 0.445 207 P HA 0.315 nan 4.420 nan 0.000 0.277 207 P C -0.205 177.094 177.300 -0.003 0.000 1.240 207 P CA -0.130 62.952 63.100 -0.029 0.000 0.798 207 P CB 0.625 32.326 31.700 0.002 0.000 0.979 208 T N 2.730 117.312 114.554 0.047 0.000 2.853 208 T HA 0.261 4.607 4.350 -0.007 0.000 0.317 208 T C -0.464 174.302 174.700 0.110 0.000 1.059 208 T CA -0.032 62.119 62.100 0.085 0.000 0.954 208 T CB -0.574 68.352 68.868 0.096 0.000 0.994 208 T HN 0.162 nan 8.240 nan 0.000 0.479 209 F N 3.698 123.587 119.950 -0.103 0.000 2.626 209 F HA 0.506 5.029 4.527 -0.007 0.000 0.353 209 F C 0.994 176.782 175.800 -0.019 0.000 1.230 209 F CA -0.747 57.125 58.000 -0.213 0.000 1.298 209 F CB -0.544 38.172 39.000 -0.474 0.000 1.670 209 F HN 0.783 nan 8.300 nan 0.000 0.633 210 G N 3.013 111.793 108.800 -0.033 0.000 2.403 210 G HA2 0.007 3.963 3.960 -0.007 0.000 0.393 210 G HA3 0.007 3.963 3.960 -0.007 0.000 0.393 210 G C -1.319 173.608 174.900 0.046 0.000 1.106 210 G CA -0.760 44.333 45.100 -0.012 0.000 1.305 210 G HN 0.358 nan 8.290 nan 0.000 0.628 211 V N 2.400 122.335 119.914 0.035 0.000 2.508 211 V HA 0.353 4.469 4.120 -0.007 0.000 0.281 211 V C 2.155 178.289 176.094 0.066 0.000 1.041 211 V CA 0.782 63.124 62.300 0.070 0.000 1.016 211 V CB 1.013 32.917 31.823 0.134 0.000 0.984 211 V HN 1.070 nan 8.190 nan 0.000 0.478 212 T N 2.022 116.507 114.554 -0.115 0.000 2.746 212 T HA -0.238 4.108 4.350 -0.007 0.000 0.267 212 T C 1.469 176.151 174.700 -0.031 0.000 1.039 212 T CA 1.716 63.705 62.100 -0.186 0.000 1.142 212 T CB -0.518 67.931 68.868 -0.698 0.000 0.866 212 T HN 0.582 nan 8.240 nan 0.000 0.444 213 Y N 2.746 123.157 120.300 0.184 0.000 2.274 213 Y HA 0.017 4.563 4.550 -0.007 0.000 0.290 213 Y C 3.074 179.161 175.900 0.312 0.000 1.145 213 Y CA 1.254 59.523 58.100 0.282 0.000 1.203 213 Y CB -0.869 37.743 38.460 0.252 0.000 0.984 213 Y HN 0.573 nan 8.280 nan 0.000 0.533 214 T N -6.317 108.428 114.554 0.318 0.000 2.964 214 T HA 0.460 4.806 4.350 -0.007 0.000 0.249 214 T C 1.812 176.583 174.700 0.118 0.000 1.000 214 T CA 0.453 62.675 62.100 0.203 0.000 0.992 214 T CB 0.281 69.252 68.868 0.173 0.000 1.087 214 T HN 0.378 nan 8.240 nan 0.000 0.489 215 G N 1.917 110.779 108.800 0.103 0.000 2.176 215 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.253 215 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.253 215 G C -0.089 174.720 174.900 -0.152 0.000 0.979 215 G CA -0.069 45.028 45.100 -0.005 0.000 0.641 215 G HN 0.623 nan 8.290 nan 0.000 0.530 216 N N -0.074 118.555 118.700 -0.118 0.000 2.515 216 N HA 0.495 5.231 4.740 -0.007 0.000 0.279 216 N C -0.306 175.021 175.510 -0.306 0.000 1.164 216 N CA -0.313 52.589 53.050 -0.246 0.000 0.982 216 N CB 0.439 38.848 38.487 -0.130 0.000 1.170 216 N HN 0.066 nan 8.380 nan 0.000 0.474 217 Y N 0.744 120.753 120.300 -0.485 0.000 2.359 217 Y HA 0.068 4.614 4.550 -0.006 0.000 0.330 217 Y C 1.054 176.540 175.900 -0.690 0.000 1.143 217 Y CA -0.114 57.551 58.100 -0.725 0.000 1.318 217 Y CB 0.225 38.011 38.460 -1.123 0.000 1.234 217 Y HN 0.282 nan 8.280 nan 0.000 0.522 218 E N 3.391 123.477 120.200 -0.190 0.000 2.223 218 E HA 0.169 4.515 4.350 -0.007 0.000 0.282 218 E C -1.248 175.288 176.600 -0.107 0.000 1.046 218 E CA -0.355 55.973 56.400 -0.121 0.000 0.857 218 E CB 0.457 30.198 29.700 0.067 0.000 1.055 218 E HN 0.321 nan 8.360 nan 0.000 0.409 219 F N 4.518 124.537 119.950 0.115 0.000 2.438 219 F HA 0.186 4.708 4.527 -0.007 0.000 0.360 219 F C -1.410 174.424 175.800 0.056 0.000 1.118 219 F CA -2.220 55.844 58.000 0.106 0.000 1.164 219 F CB 0.773 39.810 39.000 0.063 0.000 1.131 219 F HN 0.413 nan 8.300 nan 0.000 0.527 220 P HA -0.199 nan 4.420 nan 0.000 0.220 220 P C 1.614 178.973 177.300 0.099 0.000 1.148 220 P CA 0.946 64.089 63.100 0.072 0.000 0.803 220 P CB 0.175 31.851 31.700 -0.040 0.000 0.782 221 Q N 0.291 120.145 119.800 0.090 0.000 2.061 221 Q HA -0.134 4.202 4.340 -0.007 0.000 0.204 221 Q C -0.692 175.368 176.000 0.100 0.000 0.984 221 Q CA 2.601 58.435 55.803 0.053 0.000 0.846 221 Q CB -1.658 27.081 28.738 0.001 0.000 0.902 221 Q HN 0.199 nan 8.270 nan 0.000 0.421 222 P HA -0.125 nan 4.420 nan 0.000 0.218 222 P C 0.818 178.184 177.300 0.110 0.000 1.149 222 P CA 1.109 64.270 63.100 0.101 0.000 0.817 222 P CB -0.041 31.724 31.700 0.109 0.000 0.785 223 L N -1.651 119.645 121.223 0.122 0.000 2.056 223 L HA -0.176 4.160 4.340 -0.007 0.000 0.207 223 L C 2.761 179.681 176.870 0.084 0.000 1.078 223 L CA 1.324 56.218 54.840 0.090 0.000 0.749 223 L CB -1.227 40.882 42.059 0.082 0.000 0.901 223 L HN 0.137 nan 8.230 nan 0.000 0.433 224 H N 0.732 119.814 119.070 0.020 0.000 2.353 224 H HA -0.183 4.368 4.556 -0.007 0.000 0.300 224 H C 1.665 177.008 175.328 0.026 0.000 1.090 224 H CA 2.012 58.068 56.048 0.014 0.000 1.327 224 H CB 0.184 29.942 29.762 -0.006 0.000 1.383 224 H HN 0.323 nan 8.280 nan 0.000 0.508 225 D N 0.426 120.929 120.400 0.173 0.000 2.117 225 D HA -0.109 4.527 4.640 -0.007 0.000 0.197 225 D C 2.288 178.625 176.300 0.061 0.000 0.987 225 D CA 1.274 55.342 54.000 0.113 0.000 0.829 225 D CB -0.549 40.305 40.800 0.091 0.000 0.961 225 D HN 0.453 nan 8.370 nan 0.000 0.460 226 A N 0.724 123.576 122.820 0.053 0.000 1.883 226 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 226 A C 2.385 179.999 177.584 0.050 0.000 1.186 226 A CA 1.089 53.152 52.037 0.043 0.000 0.624 226 A CB -0.857 18.157 19.000 0.023 0.000 0.822 226 A HN 0.238 nan 8.150 nan 0.000 0.444 227 L N -0.707 120.518 121.223 0.004 0.000 2.201 227 L HA -0.161 4.175 4.340 -0.007 0.000 0.212 227 L C 1.975 178.871 176.870 0.043 0.000 1.105 227 L CA 1.082 55.940 54.840 0.029 0.000 0.775 227 L CB -0.601 41.419 42.059 -0.065 0.000 0.913 227 L HN 0.282 nan 8.230 nan 0.000 0.440 228 D N 0.228 120.613 120.400 -0.025 0.000 2.097 228 D HA -0.175 4.461 4.640 -0.007 0.000 0.195 228 D C 2.193 178.520 176.300 0.046 0.000 0.989 228 D CA 1.104 55.103 54.000 -0.002 0.000 0.827 228 D CB 0.017 40.824 40.800 0.011 0.000 0.966 228 D HN 0.125 nan 8.370 nan 0.000 0.456 229 K N -0.423 120.019 120.400 0.070 0.000 2.026 229 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 229 K C 2.130 178.800 176.600 0.116 0.000 1.048 229 K CA 0.482 56.817 56.287 0.079 0.000 0.929 229 K CB -0.338 32.212 32.500 0.083 0.000 0.713 229 K HN 0.046 nan 8.250 nan 0.000 0.439 230 F N 2.433 122.378 119.950 -0.008 0.000 2.087 230 F HA -0.309 4.215 4.527 -0.007 0.000 0.299 230 F C 2.591 178.391 175.800 -0.001 0.000 1.100 230 F CA 1.921 59.919 58.000 -0.004 0.000 1.226 230 F CB -0.464 38.532 39.000 -0.006 0.000 0.983 230 F HN 0.176 nan 8.300 nan 0.000 0.479 231 Q N -0.386 119.409 119.800 -0.008 0.000 2.084 231 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 231 Q C 2.328 178.271 176.000 -0.096 0.000 0.978 231 Q CA 1.466 57.217 55.803 -0.086 0.000 0.844 231 Q CB -0.339 28.393 28.738 -0.011 0.000 0.898 231 Q HN 0.479 nan 8.270 nan 0.000 0.426 232 A N 1.151 123.942 122.820 -0.047 0.000 1.865 232 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 232 A C 1.685 179.230 177.584 -0.065 0.000 1.191 232 A CA 1.928 53.942 52.037 -0.039 0.000 0.623 232 A CB -0.724 18.271 19.000 -0.009 0.000 0.826 232 A HN 0.439 nan 8.150 nan 0.000 0.444 233 D N -0.753 119.600 120.400 -0.079 0.000 2.084 233 D HA -0.108 4.528 4.640 -0.007 0.000 0.194 233 D C 2.138 178.345 176.300 -0.154 0.000 0.990 233 D CA 2.391 56.335 54.000 -0.092 0.000 0.826 233 D CB -0.432 40.330 40.800 -0.062 0.000 0.971 233 D HN 0.631 nan 8.370 nan 0.000 0.453 234 T N -4.653 109.729 114.554 -0.286 0.000 2.985 234 T HA 0.396 4.742 4.350 -0.007 0.000 0.254 234 T C 1.679 176.237 174.700 -0.237 0.000 1.021 234 T CA 0.707 62.615 62.100 -0.319 0.000 0.957 234 T CB 0.956 69.453 68.868 -0.618 0.000 1.047 234 T HN 0.211 nan 8.240 nan 0.000 0.511 235 G N 1.890 110.570 108.800 -0.200 0.000 2.212 235 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.266 235 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.266 235 G C 0.049 174.883 174.900 -0.110 0.000 0.978 235 G CA 0.230 45.256 45.100 -0.122 0.000 0.632 235 G HN 0.682 nan 8.290 nan 0.000 0.537 236 I N 1.525 121.981 120.570 -0.189 0.000 2.396 236 I HA 0.298 4.464 4.170 -0.007 0.000 0.289 236 I C -0.125 176.007 176.117 0.026 0.000 1.056 236 I CA -0.353 60.907 61.300 -0.067 0.000 1.365 236 I CB 1.057 39.033 38.000 -0.040 0.000 1.407 236 I HN -0.001 nan 8.210 nan 0.000 0.509 237 D N 8.333 128.781 120.400 0.080 0.000 2.454 237 D HA 0.427 5.063 4.640 -0.007 0.000 0.225 237 D C -0.607 175.775 176.300 0.137 0.000 1.081 237 D CA -0.256 53.800 54.000 0.093 0.000 0.864 237 D CB 0.619 41.458 40.800 0.066 0.000 1.040 237 D HN 0.287 nan 8.370 nan 0.000 0.517 238 I N 3.295 123.949 120.570 0.140 0.000 2.354 238 I HA 0.224 4.390 4.170 -0.007 0.000 0.292 238 I C 0.363 176.529 176.117 0.081 0.000 0.989 238 I CA -0.865 60.513 61.300 0.130 0.000 1.188 238 I CB 1.515 39.592 38.000 0.128 0.000 1.342 238 I HN 0.172 nan 8.210 nan 0.000 0.457 239 D N 6.539 126.999 120.400 0.100 0.000 2.387 239 D HA 0.529 5.165 4.640 -0.007 0.000 0.251 239 D C -0.278 176.063 176.300 0.069 0.000 1.141 239 D CA -0.190 53.868 54.000 0.097 0.000 0.987 239 D CB 1.327 42.214 40.800 0.145 0.000 1.116 239 D HN 0.296 nan 8.370 nan 0.000 0.491 240 M N -0.016 119.626 119.600 0.071 0.000 2.535 240 M HA 0.284 4.760 4.480 -0.007 0.000 0.314 240 M C -0.746 175.590 176.300 0.059 0.000 1.153 240 M CA -0.742 54.580 55.300 0.037 0.000 0.924 240 M CB 2.419 35.026 32.600 0.011 0.000 1.710 240 M HN 0.335 nan 8.290 nan 0.000 0.451 241 H N 2.104 121.135 119.070 -0.065 0.000 2.547 241 H HA 0.517 5.069 4.556 -0.007 0.000 0.342 241 H C -1.485 173.778 175.328 -0.109 0.000 1.048 241 H CA -0.688 55.319 56.048 -0.069 0.000 1.204 241 H CB 1.034 30.779 29.762 -0.029 0.000 1.493 241 H HN 0.497 nan 8.280 nan 0.000 0.511 242 I N 4.278 124.505 120.570 -0.572 0.000 2.325 242 I HA 0.074 4.240 4.170 -0.007 0.000 0.291 242 I C 0.221 176.170 176.117 -0.280 0.000 1.019 242 I CA -0.456 60.638 61.300 -0.344 0.000 1.302 242 I CB 0.768 38.571 38.000 -0.329 0.000 1.401 242 I HN 0.739 nan 8.210 nan 0.000 0.485 243 D N 6.616 127.043 120.400 0.046 0.000 2.453 243 D HA 0.322 4.958 4.640 -0.007 0.000 0.223 243 D C 0.340 176.699 176.300 0.098 0.000 1.183 243 D CA -0.159 53.970 54.000 0.214 0.000 0.933 243 D CB 0.763 41.815 40.800 0.419 0.000 1.038 243 D HN 0.608 nan 8.370 nan 0.000 0.513 244 A N 3.403 126.228 122.820 0.008 0.000 3.003 244 A HA 0.530 4.846 4.320 -0.007 0.000 0.301 244 A C 1.707 179.334 177.584 0.072 0.000 1.280 244 A CA 0.227 52.247 52.037 -0.029 0.000 0.973 244 A CB -0.050 18.792 19.000 -0.264 0.000 1.110 244 A HN 0.541 nan 8.150 nan 0.000 0.590 245 A N 0.647 123.553 122.820 0.144 0.000 1.903 245 A HA -0.211 4.105 4.320 -0.007 0.000 0.219 245 A C 2.449 180.225 177.584 0.321 0.000 1.191 245 A CA 2.755 54.918 52.037 0.211 0.000 0.638 245 A CB -0.618 18.473 19.000 0.151 0.000 0.823 245 A HN 1.034 nan 8.150 nan 0.000 0.451 246 S N -1.605 114.283 115.700 0.314 0.000 2.452 246 S HA 0.216 4.682 4.470 -0.007 0.000 0.225 246 S C 2.103 176.884 174.600 0.302 0.000 1.057 246 S CA 0.823 59.316 58.200 0.488 0.000 0.949 246 S CB -1.119 62.434 63.200 0.589 0.000 0.836 246 S HN 0.714 nan 8.310 nan 0.000 0.518 247 G N 1.544 110.370 108.800 0.044 0.000 2.448 247 G HA2 0.084 4.040 3.960 -0.007 0.000 0.219 247 G HA3 0.084 4.040 3.960 -0.007 0.000 0.219 247 G C 1.353 176.114 174.900 -0.231 0.000 1.127 247 G CA 0.641 45.603 45.100 -0.230 0.000 0.766 247 G HN 0.642 nan 8.290 nan 0.000 0.552 248 G N -0.126 108.581 108.800 -0.156 0.000 2.498 248 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.219 248 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.219 248 G C 0.830 175.762 174.900 0.053 0.000 1.119 248 G CA 0.166 45.160 45.100 -0.177 0.000 0.766 248 G HN 0.375 nan 8.290 nan 0.000 0.552 249 F N -0.357 119.852 119.950 0.432 0.000 2.791 249 F HA 0.504 5.026 4.527 -0.007 0.000 0.308 249 F C 1.335 177.482 175.800 0.577 0.000 1.138 249 F CA -0.334 58.000 58.000 0.557 0.000 1.294 249 F CB 0.483 39.883 39.000 0.666 0.000 0.975 249 F HN -0.021 nan 8.300 nan 0.000 0.512 250 L N -1.257 120.226 121.223 0.433 0.000 2.862 250 L HA 0.305 4.641 4.340 -0.007 0.000 0.169 250 L C 2.464 179.515 176.870 0.302 0.000 1.164 250 L CA 0.766 55.839 54.840 0.388 0.000 0.858 250 L CB -0.901 41.254 42.059 0.160 0.000 1.329 250 L HN 0.013 nan 8.230 nan 0.000 0.514 251 A N 1.013 123.912 122.820 0.132 0.000 1.917 251 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 251 A C -0.437 177.229 177.584 0.137 0.000 1.182 251 A CA 2.108 54.213 52.037 0.114 0.000 0.633 251 A CB -1.949 17.022 19.000 -0.047 0.000 0.819 251 A HN 0.276 nan 8.150 nan 0.000 0.448 252 P HA -0.116 nan 4.420 nan 0.000 0.219 252 P C 0.745 177.903 177.300 -0.236 0.000 1.146 252 P CA 1.072 64.093 63.100 -0.131 0.000 0.808 252 P CB -0.112 31.319 31.700 -0.448 0.000 0.779 253 F N -1.482 118.589 119.950 0.203 0.000 2.383 253 F HA 0.026 4.549 4.527 -0.007 0.000 0.287 253 F C 2.089 177.978 175.800 0.148 0.000 1.069 253 F CA 0.692 58.798 58.000 0.177 0.000 1.402 253 F CB -1.170 37.969 39.000 0.232 0.000 1.116 253 F HN -0.236 nan 8.300 nan 0.000 0.549 254 V N -3.144 116.953 119.914 0.304 0.000 3.645 254 V HA 0.647 4.763 4.120 -0.007 0.000 0.275 254 V C 0.601 176.745 176.094 0.083 0.000 1.356 254 V CA 0.497 62.896 62.300 0.166 0.000 1.051 254 V CB -0.083 31.800 31.823 0.100 0.000 0.828 254 V HN 0.105 nan 8.190 nan 0.000 0.441 255 A N 1.349 124.240 122.820 0.117 0.000 3.410 255 A HA 0.669 4.985 4.320 -0.007 0.000 0.276 255 A C -1.494 176.175 177.584 0.140 0.000 0.995 255 A CA -0.571 51.532 52.037 0.110 0.000 0.934 255 A CB 0.308 19.388 19.000 0.134 0.000 1.191 255 A HN 0.325 nan 8.150 nan 0.000 0.511 256 P HA -0.103 nan 4.420 nan 0.000 0.225 256 P C 0.238 177.603 177.300 0.109 0.000 1.148 256 P CA 1.060 64.237 63.100 0.130 0.000 0.779 256 P CB 0.301 32.063 31.700 0.103 0.000 0.780 257 D N -0.207 120.241 120.400 0.081 0.000 2.355 257 D HA 0.062 4.698 4.640 -0.007 0.000 0.218 257 D C 1.011 177.345 176.300 0.057 0.000 1.004 257 D CA 0.181 54.207 54.000 0.042 0.000 0.880 257 D CB -0.018 40.795 40.800 0.022 0.000 0.911 257 D HN 0.284 nan 8.370 nan 0.000 0.528 258 I N 1.773 122.423 120.570 0.133 0.000 2.587 258 I HA -0.058 4.108 4.170 -0.007 0.000 0.284 258 I C 0.155 176.374 176.117 0.170 0.000 1.134 258 I CA -0.093 61.319 61.300 0.188 0.000 1.410 258 I CB 0.936 39.123 38.000 0.312 0.000 1.392 258 I HN -0.345 nan 8.210 nan 0.000 0.545 259 V N 8.155 128.096 119.914 0.046 0.000 2.339 259 V HA 0.111 4.227 4.120 -0.007 0.000 0.261 259 V C 0.483 176.500 176.094 -0.127 0.000 1.058 259 V CA -0.129 62.108 62.300 -0.104 0.000 0.897 259 V CB 0.136 31.870 31.823 -0.148 0.000 1.052 259 V HN 0.953 nan 8.190 nan 0.000 0.480 260 W N 3.671 124.729 121.300 -0.404 0.000 2.199 260 W HA 0.265 4.922 4.660 -0.006 0.000 0.264 260 W C -0.075 176.058 176.519 -0.642 0.000 0.923 260 W CA 0.269 57.232 57.345 -0.636 0.000 1.221 260 W CB -0.002 28.690 29.460 -1.280 0.000 0.974 260 W HN 0.627 nan 8.180 nan 0.000 0.562 261 D N 0.585 120.176 120.400 -1.349 0.000 2.489 261 D HA 0.214 4.850 4.640 -0.007 0.000 0.232 261 D C 0.795 176.576 176.300 -0.865 0.000 1.230 261 D CA -0.519 52.535 54.000 -1.576 0.000 1.101 261 D CB -0.524 39.002 40.800 -2.123 0.000 1.198 261 D HN -0.244 nan 8.370 nan 0.000 0.611 262 F N -0.186 119.491 119.950 -0.456 0.000 2.641 262 F HA 0.180 4.703 4.527 -0.007 0.000 0.298 262 F C 2.295 177.970 175.800 -0.209 0.000 1.146 262 F CA 0.300 58.156 58.000 -0.240 0.000 1.464 262 F CB -0.456 38.473 39.000 -0.119 0.000 1.101 262 F HN 0.030 nan 8.300 nan 0.000 0.585 263 R N -0.027 120.382 120.500 -0.151 0.000 2.241 263 R HA -0.052 4.284 4.340 -0.007 0.000 0.224 263 R C 0.251 176.428 176.300 -0.203 0.000 1.101 263 R CA 0.566 56.551 56.100 -0.191 0.000 0.995 263 R CB -0.298 29.819 30.300 -0.304 0.000 0.870 263 R HN 0.228 nan 8.270 nan 0.000 0.463 264 L N 1.372 122.444 121.223 -0.252 0.000 2.264 264 L HA 0.212 4.548 4.340 -0.007 0.000 0.289 264 L C -1.620 175.197 176.870 -0.089 0.000 1.044 264 L CA -2.119 52.515 54.840 -0.344 0.000 0.807 264 L CB 1.397 43.152 42.059 -0.507 0.000 1.192 264 L HN -0.195 nan 8.230 nan 0.000 0.425 265 P HA -0.154 nan 4.420 nan 0.000 0.216 265 P C 1.181 178.615 177.300 0.224 0.000 1.150 265 P CA 1.424 64.617 63.100 0.154 0.000 0.843 265 P CB 0.143 31.946 31.700 0.172 0.000 0.787 266 R N -0.934 119.796 120.500 0.384 0.000 2.235 266 R HA 0.056 4.391 4.340 -0.007 0.000 0.213 266 R C 0.224 176.623 176.300 0.165 0.000 1.059 266 R CA 0.186 56.409 56.100 0.206 0.000 0.997 266 R CB -0.423 29.903 30.300 0.043 0.000 0.884 266 R HN 0.077 nan 8.270 nan 0.000 0.462 267 V N 2.813 122.813 119.914 0.144 0.000 2.397 267 V HA -0.005 4.111 4.120 -0.007 0.000 0.262 267 V C 0.824 177.048 176.094 0.218 0.000 1.047 267 V CA 0.515 62.850 62.300 0.059 0.000 1.003 267 V CB 0.993 32.718 31.823 -0.164 0.000 1.037 267 V HN 0.111 nan 8.190 nan 0.000 0.480 268 K N 2.534 123.070 120.400 0.227 0.000 2.334 268 K HA 0.183 4.499 4.320 -0.007 0.000 0.195 268 K C 0.681 177.538 176.600 0.428 0.000 1.045 268 K CA 0.433 56.922 56.287 0.337 0.000 1.004 268 K CB 0.533 33.214 32.500 0.302 0.000 0.837 268 K HN 0.778 nan 8.250 nan 0.000 0.510 269 S N -0.378 115.465 115.700 0.237 0.000 2.547 269 S HA 0.683 5.149 4.470 -0.007 0.000 0.270 269 S C -0.664 173.703 174.600 -0.387 0.000 1.150 269 S CA -1.012 57.198 58.200 0.017 0.000 0.850 269 S CB 1.714 64.791 63.200 -0.204 0.000 1.118 269 S HN 0.003 nan 8.310 nan 0.000 0.461 270 I N 1.769 122.083 120.570 -0.427 0.000 2.722 270 I HA 0.597 4.763 4.170 -0.007 0.000 0.295 270 I C -0.567 175.374 176.117 -0.294 0.000 1.161 270 I CA -0.648 60.254 61.300 -0.664 0.000 1.032 270 I CB 2.669 40.118 38.000 -0.919 0.000 1.244 270 I HN 0.933 nan 8.210 nan 0.000 0.421 271 S N 3.676 119.238 115.700 -0.229 0.000 2.568 271 S HA 0.991 5.457 4.470 -0.007 0.000 0.293 271 S C -0.731 173.954 174.600 0.142 0.000 1.089 271 S CA -0.698 57.578 58.200 0.126 0.000 0.945 271 S CB 2.680 66.021 63.200 0.235 0.000 1.077 271 S HN 0.930 nan 8.310 nan 0.000 0.485 272 A N 0.884 123.934 122.820 0.383 0.000 2.609 272 A HA 0.814 5.130 4.320 -0.007 0.000 0.291 272 A C -0.796 177.064 177.584 0.460 0.000 1.096 272 A CA -0.852 51.442 52.037 0.429 0.000 0.684 272 A CB 1.267 20.593 19.000 0.543 0.000 1.282 272 A HN 0.804 nan 8.150 nan 0.000 0.412 273 S N 0.414 116.360 115.700 0.410 0.000 2.420 273 S HA 0.444 4.909 4.470 -0.007 0.000 0.313 273 S C 1.399 176.149 174.600 0.250 0.000 1.079 273 S CA 0.082 58.357 58.200 0.125 0.000 1.104 273 S CB 1.217 64.452 63.200 0.057 0.000 0.969 273 S HN 1.264 nan 8.310 nan 0.000 0.471 274 G N 2.347 111.229 108.800 0.137 0.000 2.440 274 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 274 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 274 G C 1.046 175.940 174.900 -0.010 0.000 1.154 274 G CA 0.681 45.836 45.100 0.092 0.000 0.767 274 G HN 0.935 nan 8.290 nan 0.000 0.552 275 H N -0.286 118.813 119.070 0.047 0.000 2.556 275 H HA 0.324 4.876 4.556 -0.007 0.000 0.268 275 H C 1.513 176.838 175.328 -0.005 0.000 0.996 275 H CA 0.309 56.355 56.048 -0.004 0.000 1.157 275 H CB 0.193 29.932 29.762 -0.039 0.000 1.355 275 H HN 0.282 nan 8.280 nan 0.000 0.597 276 K N 0.645 121.187 120.400 0.237 0.000 3.502 276 K HA 0.128 4.444 4.320 -0.007 0.000 0.163 276 K C 0.780 177.340 176.600 -0.068 0.000 1.142 276 K CA -0.118 56.215 56.287 0.077 0.000 1.539 276 K CB 0.028 32.651 32.500 0.205 0.000 2.125 276 K HN 0.035 nan 8.250 nan 0.000 0.491 277 F N 1.168 121.296 119.950 0.297 0.000 2.811 277 F HA 0.092 4.615 4.527 -0.007 0.000 0.301 277 F C 1.844 177.828 175.800 0.306 0.000 1.151 277 F CA 0.302 58.483 58.000 0.301 0.000 1.412 277 F CB -0.255 38.956 39.000 0.351 0.000 1.113 277 F HN 0.428 nan 8.300 nan 0.000 0.579 278 G N -0.432 108.470 108.800 0.171 0.000 2.679 278 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.212 278 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.212 278 G C 1.193 176.115 174.900 0.036 0.000 1.137 278 G CA 0.334 45.216 45.100 -0.364 0.000 0.787 278 G HN 0.466 nan 8.290 nan 0.000 0.534 279 L N -2.389 118.878 121.223 0.074 0.000 4.937 279 L HA -0.200 4.136 4.340 -0.007 0.000 0.422 279 L C 1.264 178.156 176.870 0.037 0.000 1.059 279 L CA 0.008 54.876 54.840 0.045 0.000 1.111 279 L CB -2.211 39.820 42.059 -0.047 0.000 2.033 279 L HN 0.396 nan 8.230 nan 0.000 0.708 280 A N 0.185 123.022 122.820 0.028 0.000 2.304 280 A HA 0.738 5.054 4.320 -0.007 0.000 0.271 280 A C -1.975 175.624 177.584 0.026 0.000 1.091 280 A CA -1.009 51.039 52.037 0.019 0.000 0.812 280 A CB 0.260 19.267 19.000 0.013 0.000 1.056 280 A HN 0.034 nan 8.150 nan 0.000 0.489 281 P HA 0.205 nan 4.420 nan 0.000 0.274 281 P C -0.321 176.987 177.300 0.013 0.000 1.237 281 P CA -0.304 62.773 63.100 -0.038 0.000 0.793 281 P CB 0.286 31.919 31.700 -0.112 0.000 0.977 282 L N 1.391 122.598 121.223 -0.027 0.000 2.747 282 L HA -0.010 4.326 4.340 -0.007 0.000 0.286 282 L C 1.522 178.392 176.870 -0.000 0.000 1.216 282 L CA 1.611 56.403 54.840 -0.080 0.000 0.930 282 L CB -1.294 40.663 42.059 -0.170 0.000 1.216 282 L HN 0.926 nan 8.230 nan 0.000 0.486 283 G N 2.228 111.140 108.800 0.187 0.000 2.157 283 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.118 283 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.118 283 G C -0.446 174.411 174.900 -0.071 0.000 1.032 283 G CA -0.309 44.814 45.100 0.039 0.000 0.697 283 G HN 0.727 nan 8.290 nan 0.000 0.495 284 C N 0.903 120.168 119.300 -0.060 0.000 2.432 284 C HA 0.904 5.360 4.460 -0.007 0.000 0.334 284 C C 0.679 175.323 174.990 -0.576 0.000 1.155 284 C CA 0.658 59.457 59.018 -0.365 0.000 1.335 284 C CB 0.442 28.037 27.740 -0.241 0.000 1.964 284 C HN 1.334 nan 8.230 nan 0.000 0.444 285 G N 3.546 111.952 108.800 -0.656 0.000 2.680 285 G HA2 0.807 4.763 3.960 -0.007 0.000 0.290 285 G HA3 0.807 4.763 3.960 -0.007 0.000 0.290 285 G C -2.055 172.396 174.900 -0.749 0.000 1.355 285 G CA -0.579 44.207 45.100 -0.524 0.000 0.903 285 G HN 0.736 nan 8.290 nan 0.000 0.474 286 W N -0.804 120.580 121.300 0.140 0.000 3.032 286 W HA 0.616 5.272 4.660 -0.007 0.000 0.335 286 W C -0.786 175.849 176.519 0.193 0.000 1.154 286 W CA -0.924 56.532 57.345 0.184 0.000 1.204 286 W CB 2.587 32.204 29.460 0.261 0.000 1.416 286 W HN 0.414 nan 8.180 nan 0.000 0.521 287 V N 5.219 125.365 119.914 0.386 0.000 2.686 287 V HA 0.640 4.756 4.120 -0.007 0.000 0.306 287 V C -1.430 174.749 176.094 0.142 0.000 1.065 287 V CA -0.851 61.551 62.300 0.170 0.000 0.894 287 V CB 1.383 33.129 31.823 -0.130 0.000 1.004 287 V HN 0.423 nan 8.190 nan 0.000 0.424 288 I N 5.934 126.601 120.570 0.161 0.000 2.509 288 I HA 0.495 4.661 4.170 -0.007 0.000 0.293 288 I C -0.490 175.710 176.117 0.139 0.000 1.020 288 I CA -0.565 60.903 61.300 0.279 0.000 1.088 288 I CB 1.998 40.304 38.000 0.510 0.000 1.267 288 I HN 0.622 nan 8.210 nan 0.000 0.430 289 W N 4.832 126.303 121.300 0.285 0.000 2.512 289 W HA 0.326 4.982 4.660 -0.007 0.000 0.335 289 W C 1.492 177.929 176.519 -0.137 0.000 1.088 289 W CA -0.577 56.882 57.345 0.191 0.000 1.236 289 W CB 1.724 31.276 29.460 0.153 0.000 1.307 289 W HN 0.659 nan 8.180 nan 0.000 0.567 290 R N 0.558 121.033 120.500 -0.043 0.000 2.096 290 R HA -0.156 4.180 4.340 -0.007 0.000 0.235 290 R C -0.419 175.742 176.300 -0.231 0.000 1.127 290 R CA 1.998 57.797 56.100 -0.503 0.000 0.968 290 R CB -0.099 30.044 30.300 -0.261 0.000 0.861 290 R HN 0.532 nan 8.270 nan 0.000 0.440 291 D N -2.564 117.825 120.400 -0.019 0.000 2.779 291 D HA 0.056 4.692 4.640 -0.007 0.000 0.331 291 D C -0.221 176.103 176.300 0.040 0.000 1.331 291 D CA -0.787 53.212 54.000 -0.003 0.000 0.866 291 D CB 0.401 41.190 40.800 -0.018 0.000 1.409 291 D HN -0.040 nan 8.370 nan 0.000 0.486 292 E N -0.432 119.772 120.200 0.007 0.000 2.118 292 E HA -0.176 4.170 4.350 -0.007 0.000 0.195 292 E C 1.077 177.656 176.600 -0.034 0.000 0.992 292 E CA 1.396 57.783 56.400 -0.022 0.000 0.804 292 E CB -0.056 29.628 29.700 -0.027 0.000 0.741 292 E HN 0.455 nan 8.360 nan 0.000 0.458 293 E N 0.522 120.719 120.200 -0.005 0.000 2.204 293 E HA -0.151 4.195 4.350 -0.007 0.000 0.195 293 E C 1.781 178.397 176.600 0.027 0.000 0.990 293 E CA 1.072 57.476 56.400 0.006 0.000 0.821 293 E CB -0.103 29.611 29.700 0.023 0.000 0.750 293 E HN 0.287 nan 8.360 nan 0.000 0.477 294 A N 0.118 122.977 122.820 0.065 0.000 2.119 294 A HA 0.011 4.327 4.320 -0.007 0.000 0.217 294 A C 0.813 178.406 177.584 0.015 0.000 1.153 294 A CA 0.256 52.382 52.037 0.149 0.000 0.692 294 A CB 0.008 19.202 19.000 0.323 0.000 0.799 294 A HN 0.191 nan 8.150 nan 0.000 0.458 295 L N 1.101 122.192 121.223 -0.221 0.000 2.295 295 L HA 0.498 4.834 4.340 -0.007 0.000 0.281 295 L C -2.825 173.840 176.870 -0.342 0.000 1.018 295 L CA -2.722 51.798 54.840 -0.532 0.000 0.841 295 L CB 1.108 42.666 42.059 -0.835 0.000 1.218 295 L HN -0.145 nan 8.230 nan 0.000 0.424 296 P HA 0.097 nan 4.420 nan 0.000 0.262 296 P C 0.007 177.121 177.300 -0.309 0.000 1.199 296 P CA 0.095 63.079 63.100 -0.193 0.000 0.763 296 P CB 0.720 32.367 31.700 -0.088 0.000 0.790 297 Q N 2.728 122.399 119.800 -0.215 0.000 2.291 297 Q HA -0.181 4.155 4.340 -0.007 0.000 0.205 297 Q C 1.676 177.520 176.000 -0.261 0.000 0.970 297 Q CA 1.269 56.932 55.803 -0.232 0.000 0.876 297 Q CB -0.208 28.439 28.738 -0.151 0.000 0.935 297 Q HN 0.481 nan 8.270 nan 0.000 0.455 298 E N -0.269 119.805 120.200 -0.209 0.000 2.409 298 E HA -0.150 4.195 4.350 -0.007 0.000 0.198 298 E C 1.199 177.598 176.600 -0.335 0.000 1.024 298 E CA 0.639 56.919 56.400 -0.200 0.000 0.861 298 E CB -0.203 29.492 29.700 -0.009 0.000 0.788 298 E HN 0.434 nan 8.360 nan 0.000 0.521 299 L N 0.814 121.727 121.223 -0.518 0.000 2.558 299 L HA 0.117 4.453 4.340 -0.007 0.000 0.225 299 L C 0.572 177.141 176.870 -0.501 0.000 1.128 299 L CA -0.061 54.386 54.840 -0.655 0.000 0.868 299 L CB 0.442 41.803 42.059 -1.164 0.000 1.006 299 L HN -0.126 nan 8.230 nan 0.000 0.454 300 V N 0.029 119.678 119.914 -0.442 0.000 2.439 300 V HA 0.249 4.365 4.120 -0.007 0.000 0.282 300 V C -0.554 175.417 176.094 -0.205 0.000 1.039 300 V CA -0.316 61.837 62.300 -0.246 0.000 0.913 300 V CB 1.443 33.110 31.823 -0.260 0.000 0.983 300 V HN -0.080 nan 8.190 nan 0.000 0.460 301 F N 3.408 123.355 119.950 -0.005 0.000 2.449 301 F HA 0.483 5.006 4.527 -0.007 0.000 0.342 301 F C 0.546 176.369 175.800 0.040 0.000 1.127 301 F CA -0.717 57.305 58.000 0.037 0.000 0.975 301 F CB 1.346 40.402 39.000 0.093 0.000 1.146 301 F HN 0.406 nan 8.300 nan 0.000 0.444 302 N N 2.488 121.266 118.700 0.130 0.000 2.518 302 N HA 0.524 5.260 4.740 -0.007 0.000 0.283 302 N C -0.777 174.804 175.510 0.117 0.000 1.119 302 N CA -0.167 52.936 53.050 0.088 0.000 0.983 302 N CB 2.010 40.518 38.487 0.035 0.000 1.139 302 N HN 0.404 nan 8.380 nan 0.000 0.465 303 V N -1.511 118.455 119.914 0.087 0.000 2.962 303 V HA 0.491 4.606 4.120 -0.007 0.000 0.313 303 V C -0.391 175.752 176.094 0.081 0.000 1.099 303 V CA -1.146 61.205 62.300 0.085 0.000 0.971 303 V CB 2.096 33.956 31.823 0.062 0.000 1.028 303 V HN 0.356 nan 8.190 nan 0.000 0.430 304 D N 2.296 122.747 120.400 0.084 0.000 2.458 304 D HA 0.253 4.889 4.640 -0.007 0.000 0.243 304 D C -1.088 175.307 176.300 0.158 0.000 1.146 304 D CA 0.899 54.954 54.000 0.092 0.000 0.877 304 D CB 0.762 41.600 40.800 0.063 0.000 1.176 304 D HN 0.765 nan 8.370 nan 0.000 0.461 305 Y N 3.154 123.443 120.300 -0.018 0.000 2.400 305 Y HA 0.218 4.764 4.550 -0.007 0.000 0.335 305 Y C -0.349 175.538 175.900 -0.023 0.000 1.066 305 Y CA -1.008 57.074 58.100 -0.029 0.000 1.285 305 Y CB 0.130 38.568 38.460 -0.037 0.000 1.103 305 Y HN 0.388 nan 8.280 nan 0.000 0.490 306 L N 6.200 127.245 121.223 -0.296 0.000 3.755 306 L HA -0.315 4.021 4.340 -0.007 0.000 0.587 306 L C 1.270 178.031 176.870 -0.182 0.000 1.235 306 L CA 1.166 55.814 54.840 -0.321 0.000 0.876 306 L CB -1.395 40.326 42.059 -0.564 0.000 1.431 306 L HN 1.058 nan 8.230 nan 0.000 0.840 307 G N -0.869 107.873 108.800 -0.096 0.000 2.480 307 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.246 307 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.246 307 G C 0.761 175.642 174.900 -0.032 0.000 1.073 307 G CA 0.334 45.400 45.100 -0.057 0.000 0.643 307 G HN 1.190 nan 8.290 nan 0.000 0.525 308 G N -1.062 107.717 108.800 -0.035 0.000 2.531 308 G HA2 0.584 4.539 3.960 -0.007 0.000 0.253 308 G HA3 0.584 4.539 3.960 -0.007 0.000 0.253 308 G C -0.226 174.706 174.900 0.053 0.000 1.439 308 G CA 0.298 45.405 45.100 0.011 0.000 1.056 308 G HN 0.618 nan 8.290 nan 0.000 0.555 309 Q N -0.986 118.859 119.800 0.076 0.000 2.309 309 Q HA 0.388 4.724 4.340 -0.007 0.000 0.273 309 Q C -1.633 174.418 176.000 0.085 0.000 1.040 309 Q CA -0.619 55.234 55.803 0.083 0.000 0.834 309 Q CB 2.910 31.677 28.738 0.049 0.000 1.345 309 Q HN 0.385 nan 8.270 nan 0.000 0.414 310 I N 1.129 121.745 120.570 0.076 0.000 2.530 310 I HA 0.554 4.720 4.170 -0.007 0.000 0.297 310 I C -0.253 175.874 176.117 0.018 0.000 1.011 310 I CA -0.253 61.065 61.300 0.031 0.000 1.107 310 I CB 1.831 39.815 38.000 -0.027 0.000 1.285 310 I HN 0.753 nan 8.210 nan 0.000 0.436 311 G N 4.475 113.285 108.800 0.018 0.000 2.380 311 G HA2 0.430 4.386 3.960 -0.007 0.000 0.262 311 G HA3 0.430 4.386 3.960 -0.007 0.000 0.262 311 G C -0.154 174.787 174.900 0.068 0.000 1.243 311 G CA -0.098 45.020 45.100 0.029 0.000 0.865 311 G HN 0.707 nan 8.290 nan 0.000 0.513 312 T N -0.617 114.012 114.554 0.124 0.000 2.885 312 T HA 0.674 5.020 4.350 -0.007 0.000 0.285 312 T C -1.168 173.735 174.700 0.338 0.000 1.019 312 T CA -0.891 61.328 62.100 0.199 0.000 1.010 312 T CB 1.938 70.897 68.868 0.151 0.000 1.022 312 T HN 0.333 nan 8.240 nan 0.000 0.466 313 F N 2.129 122.181 119.950 0.170 0.000 2.659 313 F HA 0.748 5.271 4.527 -0.007 0.000 0.342 313 F C -0.914 175.006 175.800 0.200 0.000 1.168 313 F CA -1.536 56.558 58.000 0.158 0.000 1.003 313 F CB 0.851 39.894 39.000 0.072 0.000 1.267 313 F HN 1.157 nan 8.300 nan 0.000 0.463 314 A N 5.946 128.907 122.820 0.235 0.000 2.589 314 A HA 0.655 4.971 4.320 -0.007 0.000 0.296 314 A C -0.588 177.043 177.584 0.079 0.000 1.062 314 A CA -0.496 51.597 52.037 0.094 0.000 0.686 314 A CB 0.962 20.096 19.000 0.223 0.000 1.282 314 A HN 0.610 nan 8.150 nan 0.000 0.404 315 I N 0.533 121.116 120.570 0.021 0.000 2.810 315 I HA 0.026 4.192 4.170 -0.007 0.000 0.262 315 I C 0.781 176.949 176.117 0.084 0.000 1.131 315 I CA 0.160 61.501 61.300 0.069 0.000 1.453 315 I CB 0.017 38.061 38.000 0.073 0.000 1.161 315 I HN 0.591 nan 8.210 nan 0.000 0.444 316 N N 0.359 119.087 118.700 0.047 0.000 2.467 316 N HA 0.106 4.842 4.740 -0.007 0.000 0.262 316 N C -0.014 175.604 175.510 0.180 0.000 1.234 316 N CA 0.178 53.269 53.050 0.068 0.000 0.952 316 N CB 1.470 39.939 38.487 -0.031 0.000 1.158 316 N HN -0.014 nan 8.380 nan 0.000 0.463 317 F N 0.166 120.143 119.950 0.046 0.000 2.123 317 F HA 0.256 4.779 4.527 -0.007 0.000 0.207 317 F C 0.759 176.631 175.800 0.119 0.000 1.198 317 F CA -0.235 57.817 58.000 0.087 0.000 1.265 317 F CB -0.310 38.717 39.000 0.045 0.000 1.722 317 F HN 0.200 nan 8.300 nan 0.000 0.351 318 S N 2.090 117.953 115.700 0.273 0.000 2.549 318 S HA 0.441 4.907 4.470 -0.007 0.000 0.286 318 S C -0.755 173.893 174.600 0.079 0.000 1.314 318 S CA -0.239 58.045 58.200 0.140 0.000 1.062 318 S CB -0.141 63.171 63.200 0.187 0.000 0.865 318 S HN 0.479 nan 8.310 nan 0.000 0.498 319 R N 1.512 122.040 120.500 0.047 0.000 2.753 319 R HA 0.434 4.770 4.340 -0.007 0.000 0.272 319 R C -3.633 172.660 176.300 -0.011 0.000 1.034 319 R CA -1.783 54.311 56.100 -0.010 0.000 0.869 319 R CB 0.309 30.562 30.300 -0.078 0.000 1.264 319 R HN 0.278 nan 8.270 nan 0.000 0.481 320 P HA 0.127 nan 4.420 nan 0.000 0.274 320 P C -0.230 177.054 177.300 -0.027 0.000 1.231 320 P CA -0.313 62.754 63.100 -0.056 0.000 0.790 320 P CB 1.338 32.996 31.700 -0.070 0.000 0.951 321 A N 1.838 124.652 122.820 -0.010 0.000 2.308 321 A HA 0.260 4.576 4.320 -0.007 0.000 0.217 321 A C 2.076 179.675 177.584 0.025 0.000 1.216 321 A CA 0.839 52.920 52.037 0.073 0.000 0.864 321 A CB -1.111 17.935 19.000 0.077 0.000 0.902 321 A HN 0.597 nan 8.150 nan 0.000 0.499 322 G N 0.112 108.896 108.800 -0.026 0.000 2.440 322 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.218 322 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.218 322 G C 1.426 176.311 174.900 -0.026 0.000 1.154 322 G CA 1.188 46.270 45.100 -0.030 0.000 0.767 322 G HN 0.544 nan 8.290 nan 0.000 0.552 323 Q N -0.339 119.430 119.800 -0.051 0.000 2.124 323 Q HA -0.005 4.331 4.340 -0.007 0.000 0.202 323 Q C 2.629 178.623 176.000 -0.010 0.000 0.977 323 Q CA 1.211 56.981 55.803 -0.055 0.000 0.850 323 Q CB -0.552 28.125 28.738 -0.102 0.000 0.901 323 Q HN 0.339 nan 8.270 nan 0.000 0.429 324 V N 0.028 119.953 119.914 0.018 0.000 2.453 324 V HA -0.190 3.926 4.120 -0.007 0.000 0.247 324 V C 1.777 177.969 176.094 0.164 0.000 1.048 324 V CA 1.293 63.672 62.300 0.132 0.000 1.049 324 V CB -0.181 31.766 31.823 0.205 0.000 0.672 324 V HN 0.378 nan 8.190 nan 0.000 0.457 325 I N 0.442 121.088 120.570 0.127 0.000 2.179 325 I HA -0.215 3.951 4.170 -0.007 0.000 0.242 325 I C 2.715 178.930 176.117 0.164 0.000 1.088 325 I CA 1.571 62.961 61.300 0.151 0.000 1.357 325 I CB -0.660 37.398 38.000 0.096 0.000 1.051 325 I HN 0.376 nan 8.210 nan 0.000 0.409 326 A N 0.154 123.026 122.820 0.087 0.000 1.883 326 A HA -0.325 3.991 4.320 -0.007 0.000 0.217 326 A C 2.238 179.888 177.584 0.110 0.000 1.186 326 A CA 2.193 54.279 52.037 0.082 0.000 0.624 326 A CB -0.757 18.242 19.000 -0.001 0.000 0.822 326 A HN 0.443 nan 8.150 nan 0.000 0.444 327 Q N -1.540 118.277 119.800 0.028 0.000 2.061 327 Q HA -0.239 4.097 4.340 -0.007 0.000 0.204 327 Q C 1.893 177.665 176.000 -0.380 0.000 0.984 327 Q CA 2.406 58.104 55.803 -0.175 0.000 0.846 327 Q CB -0.609 28.084 28.738 -0.074 0.000 0.902 327 Q HN 0.705 nan 8.270 nan 0.000 0.421 328 Y N -0.283 119.877 120.300 -0.232 0.000 2.181 328 Y HA -0.277 4.269 4.550 -0.007 0.000 0.288 328 Y C 2.043 177.966 175.900 0.038 0.000 1.146 328 Y CA 1.835 59.869 58.100 -0.110 0.000 1.164 328 Y CB -0.768 37.724 38.460 0.053 0.000 0.982 328 Y HN 0.405 nan 8.280 nan 0.000 0.515 329 Y N 0.980 121.263 120.300 -0.029 0.000 2.165 329 Y HA -0.224 4.322 4.550 -0.007 0.000 0.286 329 Y C 2.157 178.032 175.900 -0.042 0.000 1.155 329 Y CA 2.195 60.254 58.100 -0.069 0.000 1.164 329 Y CB -0.367 38.090 38.460 -0.006 0.000 0.978 329 Y HN 0.082 nan 8.280 nan 0.000 0.513 330 E N 0.024 120.142 120.200 -0.137 0.000 2.110 330 E HA -0.165 4.181 4.350 -0.007 0.000 0.193 330 E C 2.098 178.792 176.600 0.156 0.000 0.988 330 E CA 1.034 57.364 56.400 -0.117 0.000 0.804 330 E CB -0.615 29.126 29.700 0.069 0.000 0.745 330 E HN 0.471 nan 8.360 nan 0.000 0.458 331 F N 0.935 120.907 119.950 0.037 0.000 2.095 331 F HA -0.133 4.390 4.527 -0.007 0.000 0.298 331 F C 2.450 178.182 175.800 -0.114 0.000 1.104 331 F CA 0.738 58.749 58.000 0.018 0.000 1.232 331 F CB -1.098 37.881 39.000 -0.035 0.000 0.987 331 F HN -0.005 nan 8.300 nan 0.000 0.475 332 L N -0.847 120.325 121.223 -0.086 0.000 2.109 332 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 332 L C 2.707 179.477 176.870 -0.167 0.000 1.086 332 L CA 0.911 55.644 54.840 -0.179 0.000 0.760 332 L CB -0.463 41.404 42.059 -0.319 0.000 0.910 332 L HN 0.030 nan 8.230 nan 0.000 0.437 333 R N 0.583 120.902 120.500 -0.303 0.000 2.119 333 R HA -0.054 4.282 4.340 -0.007 0.000 0.222 333 R C 1.955 178.156 176.300 -0.166 0.000 1.088 333 R CA 1.177 57.083 56.100 -0.323 0.000 0.984 333 R CB 0.103 29.964 30.300 -0.733 0.000 0.884 333 R HN 0.361 nan 8.270 nan 0.000 0.447 334 L N -0.803 120.360 121.223 -0.100 0.000 2.362 334 L HA 0.226 4.562 4.340 -0.007 0.000 0.204 334 L C 1.328 178.236 176.870 0.063 0.000 1.060 334 L CA 0.485 55.308 54.840 -0.029 0.000 0.827 334 L CB -0.479 41.518 42.059 -0.103 0.000 1.027 334 L HN 0.375 nan 8.230 nan 0.000 0.474 335 G N 0.534 109.411 108.800 0.129 0.000 2.668 335 G HA2 -0.393 3.562 3.960 -0.007 0.000 0.266 335 G HA3 -0.393 3.562 3.960 -0.007 0.000 0.266 335 G C 0.583 175.561 174.900 0.130 0.000 1.328 335 G CA 0.705 45.866 45.100 0.102 0.000 0.911 335 G HN 0.277 nan 8.290 nan 0.000 0.567 336 R N 0.060 120.624 120.500 0.107 0.000 2.081 336 R HA -0.069 4.266 4.340 -0.007 0.000 0.235 336 R C 2.644 179.018 176.300 0.122 0.000 1.131 336 R CA 2.053 58.264 56.100 0.184 0.000 0.960 336 R CB -0.388 30.033 30.300 0.201 0.000 0.856 336 R HN 0.751 nan 8.270 nan 0.000 0.436 337 E N -0.841 119.412 120.200 0.088 0.000 2.038 337 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 337 E C 1.763 178.383 176.600 0.034 0.000 1.000 337 E CA 1.643 58.081 56.400 0.063 0.000 0.803 337 E CB -0.288 29.438 29.700 0.044 0.000 0.750 337 E HN 0.491 nan 8.360 nan 0.000 0.448 338 G N -0.713 108.097 108.800 0.015 0.000 2.394 338 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.215 338 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.215 338 G C 1.206 176.047 174.900 -0.098 0.000 1.165 338 G CA 0.735 45.814 45.100 -0.036 0.000 0.784 338 G HN 0.293 nan 8.290 nan 0.000 0.535 339 Y N 1.538 121.681 120.300 -0.262 0.000 2.165 339 Y HA -0.164 4.382 4.550 -0.007 0.000 0.286 339 Y C 3.362 179.068 175.900 -0.323 0.000 1.155 339 Y CA 1.938 59.749 58.100 -0.482 0.000 1.164 339 Y CB -0.539 37.150 38.460 -1.284 0.000 0.978 339 Y HN 0.149 nan 8.280 nan 0.000 0.513 340 T N -0.182 114.345 114.554 -0.044 0.000 2.720 340 T HA -0.205 4.141 4.350 -0.007 0.000 0.268 340 T C 1.796 176.550 174.700 0.091 0.000 1.037 340 T CA 1.782 63.952 62.100 0.117 0.000 1.144 340 T CB -0.204 68.760 68.868 0.162 0.000 0.864 340 T HN 0.291 nan 8.240 nan 0.000 0.444 341 K N 0.426 120.850 120.400 0.040 0.000 2.057 341 K HA -0.014 4.302 4.320 -0.007 0.000 0.206 341 K C 2.346 178.959 176.600 0.021 0.000 1.050 341 K CA 0.850 57.154 56.287 0.028 0.000 0.935 341 K CB -0.361 32.142 32.500 0.004 0.000 0.715 341 K HN 0.134 nan 8.250 nan 0.000 0.439 342 V N 1.826 121.732 119.914 -0.013 0.000 2.307 342 V HA -0.244 3.872 4.120 -0.007 0.000 0.245 342 V C 2.350 178.480 176.094 0.060 0.000 1.045 342 V CA 1.616 63.909 62.300 -0.012 0.000 1.024 342 V CB -0.439 31.331 31.823 -0.089 0.000 0.651 342 V HN 0.333 nan 8.190 nan 0.000 0.449 343 Q N 0.053 119.922 119.800 0.116 0.000 2.124 343 Q HA -0.187 4.149 4.340 -0.007 0.000 0.202 343 Q C 2.017 178.165 176.000 0.247 0.000 0.977 343 Q CA 1.647 57.567 55.803 0.195 0.000 0.850 343 Q CB -0.860 28.069 28.738 0.319 0.000 0.901 343 Q HN 0.736 nan 8.270 nan 0.000 0.429 344 N N 0.773 119.613 118.700 0.233 0.000 2.094 344 N HA -0.171 4.565 4.740 -0.007 0.000 0.191 344 N C 1.772 177.373 175.510 0.151 0.000 1.023 344 N CA 1.156 54.335 53.050 0.215 0.000 0.857 344 N CB -0.096 38.468 38.487 0.128 0.000 1.013 344 N HN 0.288 nan 8.380 nan 0.000 0.426 345 A N 0.328 123.199 122.820 0.086 0.000 1.902 345 A HA -0.127 4.189 4.320 -0.007 0.000 0.217 345 A C 2.335 179.944 177.584 0.041 0.000 1.181 345 A CA 1.520 53.580 52.037 0.039 0.000 0.623 345 A CB -0.607 18.395 19.000 0.004 0.000 0.818 345 A HN 0.195 nan 8.150 nan 0.000 0.443 346 S N -1.463 114.262 115.700 0.042 0.000 2.368 346 S HA -0.145 4.321 4.470 -0.007 0.000 0.225 346 S C 1.815 176.383 174.600 -0.053 0.000 1.030 346 S CA 1.573 59.769 58.200 -0.006 0.000 0.999 346 S CB -0.521 62.656 63.200 -0.038 0.000 0.844 346 S HN 0.672 nan 8.310 nan 0.000 0.459 347 Y N 1.729 122.048 120.300 0.030 0.000 2.242 347 Y HA -0.072 4.474 4.550 -0.007 0.000 0.291 347 Y C 2.697 178.601 175.900 0.006 0.000 1.137 347 Y CA 1.115 59.218 58.100 0.005 0.000 1.181 347 Y CB -0.449 38.007 38.460 -0.005 0.000 0.989 347 Y HN 0.300 nan 8.280 nan 0.000 0.527 348 Q N 0.067 119.960 119.800 0.155 0.000 2.084 348 Q HA -0.158 4.178 4.340 -0.007 0.000 0.202 348 Q C 2.142 178.180 176.000 0.062 0.000 0.978 348 Q CA 1.943 57.795 55.803 0.080 0.000 0.844 348 Q CB -0.165 28.594 28.738 0.036 0.000 0.898 348 Q HN 0.366 nan 8.270 nan 0.000 0.426 349 V N 1.163 121.100 119.914 0.038 0.000 2.295 349 V HA -0.269 3.847 4.120 -0.007 0.000 0.246 349 V C 2.468 178.618 176.094 0.093 0.000 1.049 349 V CA 1.798 64.119 62.300 0.036 0.000 1.024 349 V CB -1.164 30.639 31.823 -0.034 0.000 0.648 349 V HN 0.514 nan 8.190 nan 0.000 0.447 350 A N 0.125 122.989 122.820 0.073 0.000 1.883 350 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 350 A C 2.433 180.039 177.584 0.037 0.000 1.186 350 A CA 2.359 54.430 52.037 0.057 0.000 0.624 350 A CB -0.895 18.123 19.000 0.030 0.000 0.822 350 A HN 0.593 nan 8.150 nan 0.000 0.444 351 A N -1.554 121.300 122.820 0.057 0.000 1.933 351 A HA -0.109 4.207 4.320 -0.007 0.000 0.218 351 A C 2.140 179.725 177.584 0.001 0.000 1.175 351 A CA 1.733 53.779 52.037 0.014 0.000 0.628 351 A CB -0.825 18.195 19.000 0.033 0.000 0.814 351 A HN 0.803 nan 8.150 nan 0.000 0.444 352 Y N 0.565 120.818 120.300 -0.078 0.000 2.145 352 Y HA -0.184 4.363 4.550 -0.006 0.000 0.286 352 Y C 1.928 177.753 175.900 -0.124 0.000 1.145 352 Y CA 1.955 59.997 58.100 -0.097 0.000 1.148 352 Y CB -0.391 38.014 38.460 -0.093 0.000 0.981 352 Y HN 0.210 nan 8.280 nan 0.000 0.507 353 L N -0.189 120.911 121.223 -0.205 0.000 2.046 353 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 353 L C 2.842 179.526 176.870 -0.310 0.000 1.077 353 L CA 1.115 55.768 54.840 -0.310 0.000 0.747 353 L CB -1.113 40.876 42.059 -0.118 0.000 0.896 353 L HN 0.364 nan 8.230 nan 0.000 0.432 354 A N 0.182 122.856 122.820 -0.244 0.000 1.873 354 A HA -0.326 3.989 4.320 -0.007 0.000 0.218 354 A C 1.886 179.159 177.584 -0.518 0.000 1.193 354 A CA 2.396 54.188 52.037 -0.409 0.000 0.629 354 A CB -0.906 17.856 19.000 -0.395 0.000 0.826 354 A HN 0.400 nan 8.150 nan 0.000 0.447 355 D N -0.846 119.329 120.400 -0.375 0.000 2.177 355 D HA -0.182 4.454 4.640 -0.007 0.000 0.189 355 D C 2.095 178.211 176.300 -0.307 0.000 1.002 355 D CA 1.855 55.670 54.000 -0.309 0.000 0.845 355 D CB -0.016 40.649 40.800 -0.224 0.000 0.960 355 D HN 0.417 nan 8.370 nan 0.000 0.447 356 E N -0.132 119.833 120.200 -0.390 0.000 2.072 356 E HA -0.100 4.246 4.350 -0.007 0.000 0.191 356 E C 2.474 178.894 176.600 -0.300 0.000 0.985 356 E CA 0.466 56.643 56.400 -0.372 0.000 0.801 356 E CB -0.266 29.092 29.700 -0.570 0.000 0.750 356 E HN 0.465 nan 8.360 nan 0.000 0.452 357 I N 1.244 121.597 120.570 -0.361 0.000 2.361 357 I HA -0.220 3.946 4.170 -0.007 0.000 0.251 357 I C 2.344 178.441 176.117 -0.033 0.000 1.133 357 I CA 0.864 61.951 61.300 -0.354 0.000 1.413 357 I CB -0.260 37.370 38.000 -0.616 0.000 1.073 357 I HN -0.023 nan 8.210 nan 0.000 0.424 358 A N 0.644 123.457 122.820 -0.011 0.000 2.070 358 A HA -0.214 4.102 4.320 -0.007 0.000 0.220 358 A C 2.177 179.795 177.584 0.057 0.000 1.159 358 A CA 1.531 53.646 52.037 0.130 0.000 0.656 358 A CB -0.382 18.562 19.000 -0.093 0.000 0.800 358 A HN 0.339 nan 8.150 nan 0.000 0.453 359 K N -0.650 119.740 120.400 -0.017 0.000 2.418 359 K HA 0.235 4.551 4.320 -0.007 0.000 0.195 359 K C 1.070 177.669 176.600 -0.001 0.000 1.035 359 K CA 0.419 56.692 56.287 -0.023 0.000 1.003 359 K CB 0.003 32.474 32.500 -0.048 0.000 0.793 359 K HN 0.471 nan 8.250 nan 0.000 0.494 360 L N -0.699 120.550 121.223 0.044 0.000 2.585 360 L HA 0.255 4.591 4.340 -0.007 0.000 0.226 360 L C 0.809 177.702 176.870 0.039 0.000 1.113 360 L CA -0.380 54.518 54.840 0.096 0.000 0.876 360 L CB 0.636 42.819 42.059 0.206 0.000 1.072 360 L HN 0.137 nan 8.230 nan 0.000 0.468 361 G N -0.312 108.369 108.800 -0.198 0.000 2.451 361 G HA2 0.333 4.289 3.960 -0.007 0.000 0.292 361 G HA3 0.333 4.289 3.960 -0.007 0.000 0.292 361 G C -3.039 171.387 174.900 -0.790 0.000 1.427 361 G CA -0.505 44.220 45.100 -0.626 0.000 0.792 361 G HN -0.329 nan 8.290 nan 0.000 0.498 362 P HA 0.388 nan 4.420 nan 0.000 0.238 362 P C -1.400 175.743 177.300 -0.263 0.000 1.794 362 P CA -0.198 62.696 63.100 -0.344 0.000 1.088 362 P CB -0.443 31.129 31.700 -0.214 0.000 1.923 363 Y N -0.322 119.986 120.300 0.012 0.000 2.468 363 Y HA 0.506 5.053 4.550 -0.006 0.000 0.342 363 Y C 0.814 176.679 175.900 -0.058 0.000 1.021 363 Y CA -1.578 56.484 58.100 -0.063 0.000 1.079 363 Y CB 1.857 40.162 38.460 -0.260 0.000 1.226 363 Y HN 0.184 nan 8.280 nan 0.000 0.460 364 E N 2.266 122.506 120.200 0.067 0.000 2.165 364 E HA 0.447 4.793 4.350 -0.007 0.000 0.266 364 E C -1.784 174.790 176.600 -0.043 0.000 0.889 364 E CA -0.602 55.844 56.400 0.076 0.000 0.756 364 E CB 0.775 30.514 29.700 0.066 0.000 1.131 364 E HN 0.448 nan 8.360 nan 0.000 0.411 365 F N 4.501 124.525 119.950 0.124 0.000 2.411 365 F HA 0.297 4.820 4.527 -0.007 0.000 0.350 365 F C 1.040 176.892 175.800 0.086 0.000 1.114 365 F CA -0.336 57.736 58.000 0.119 0.000 1.135 365 F CB 0.818 39.858 39.000 0.066 0.000 1.120 365 F HN 0.561 nan 8.300 nan 0.000 0.495 366 I N 1.184 121.872 120.570 0.196 0.000 2.867 366 I HA 0.005 4.171 4.170 -0.007 0.000 0.265 366 I C 0.357 176.559 176.117 0.141 0.000 1.162 366 I CA 0.810 62.192 61.300 0.137 0.000 1.471 366 I CB 0.411 38.456 38.000 0.076 0.000 1.123 366 I HN 0.509 nan 8.210 nan 0.000 0.440 367 C N 0.329 119.738 119.300 0.183 0.000 2.701 367 C HA 0.458 4.914 4.460 -0.007 0.000 0.336 367 C C 0.841 175.936 174.990 0.176 0.000 1.123 367 C CA -0.266 58.827 59.018 0.125 0.000 1.326 367 C CB 0.797 28.576 27.740 0.064 0.000 1.833 367 C HN 0.468 nan 8.230 nan 0.000 0.473 368 T N 0.355 114.959 114.554 0.083 0.000 3.252 368 T HA 0.417 4.763 4.350 -0.007 0.000 0.286 368 T C 1.095 175.798 174.700 0.006 0.000 1.013 368 T CA 0.724 62.831 62.100 0.011 0.000 0.914 368 T CB 0.014 68.817 68.868 -0.108 0.000 1.131 368 T HN 2.299 nan 8.240 nan 0.000 0.529 369 G N 2.062 110.886 108.800 0.041 0.000 2.221 369 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.265 369 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.265 369 G C -0.031 174.969 174.900 0.168 0.000 1.041 369 G CA -0.330 44.838 45.100 0.113 0.000 0.807 369 G HN 0.699 nan 8.290 nan 0.000 0.502 370 R N 0.261 120.785 120.500 0.040 0.000 2.340 370 R HA 0.358 4.694 4.340 -0.007 0.000 0.300 370 R C -0.803 175.396 176.300 -0.169 0.000 1.069 370 R CA -1.366 54.703 56.100 -0.052 0.000 0.984 370 R CB 1.143 31.415 30.300 -0.046 0.000 1.003 370 R HN 0.110 nan 8.270 nan 0.000 0.459 371 P HA -0.156 nan 4.420 nan 0.000 0.223 371 P C 0.039 177.240 177.300 -0.165 0.000 1.151 371 P CA 1.133 63.840 63.100 -0.656 0.000 0.787 371 P CB 0.258 31.399 31.700 -0.930 0.000 0.788 372 D N -0.378 119.987 120.400 -0.058 0.000 2.355 372 D HA -0.082 4.554 4.640 -0.007 0.000 0.218 372 D C 1.369 177.817 176.300 0.246 0.000 1.004 372 D CA 0.596 54.659 54.000 0.105 0.000 0.880 372 D CB -0.422 40.410 40.800 0.053 0.000 0.911 372 D HN 0.255 nan 8.370 nan 0.000 0.528 373 E N -0.489 119.767 120.200 0.094 0.000 2.465 373 E HA 0.379 4.725 4.350 -0.007 0.000 0.209 373 E C 0.851 177.243 176.600 -0.346 0.000 0.951 373 E CA 0.213 56.668 56.400 0.092 0.000 0.997 373 E CB 1.272 30.995 29.700 0.038 0.000 1.025 373 E HN 0.313 nan 8.360 nan 0.000 0.500 374 G N 0.967 109.339 108.800 -0.713 0.000 2.393 374 G HA2 0.261 4.217 3.960 -0.007 0.000 0.264 374 G HA3 0.261 4.217 3.960 -0.007 0.000 0.264 374 G C -1.286 173.093 174.900 -0.867 0.000 1.221 374 G CA -0.647 43.667 45.100 -1.310 0.000 0.912 374 G HN 0.100 nan 8.290 nan 0.000 0.483 375 I N -1.205 119.012 120.570 -0.588 0.000 3.062 375 I HA 0.712 4.878 4.170 -0.007 0.000 0.318 375 I C -2.349 173.563 176.117 -0.343 0.000 1.026 375 I CA -2.675 58.368 61.300 -0.428 0.000 1.096 375 I CB 2.203 39.955 38.000 -0.413 0.000 1.348 375 I HN 0.142 nan 8.210 nan 0.000 0.543 376 P HA 0.305 nan 4.420 nan 0.000 0.244 376 P C -0.980 176.186 177.300 -0.223 0.000 1.769 376 P CA 0.058 62.831 63.100 -0.545 0.000 1.102 376 P CB -0.015 31.212 31.700 -0.789 0.000 1.937 377 A N 2.017 124.756 122.820 -0.136 0.000 2.454 377 A HA 0.691 5.007 4.320 -0.007 0.000 0.302 377 A C -0.958 176.631 177.584 0.009 0.000 1.079 377 A CA -0.695 51.293 52.037 -0.082 0.000 0.731 377 A CB 1.624 20.554 19.000 -0.117 0.000 1.299 377 A HN 0.106 nan 8.150 nan 0.000 0.413 378 V N 0.350 120.301 119.914 0.062 0.000 2.384 378 V HA 0.545 4.661 4.120 -0.007 0.000 0.287 378 V C -0.503 175.718 176.094 0.211 0.000 1.020 378 V CA -0.495 61.914 62.300 0.181 0.000 0.850 378 V CB 0.928 32.876 31.823 0.208 0.000 0.987 378 V HN 1.014 nan 8.190 nan 0.000 0.436 379 C N 7.803 127.256 119.300 0.255 0.000 2.481 379 C HA 0.916 5.372 4.460 -0.007 0.000 0.324 379 C C -0.910 174.134 174.990 0.089 0.000 1.170 379 C CA -0.738 58.330 59.018 0.082 0.000 1.361 379 C CB 0.134 27.898 27.740 0.040 0.000 1.977 379 C HN 0.868 nan 8.230 nan 0.000 0.459 380 F N 3.936 123.706 119.950 -0.299 0.000 2.668 380 F HA 0.810 5.332 4.527 -0.008 0.000 0.309 380 F C -0.952 174.615 175.800 -0.390 0.000 1.117 380 F CA -0.969 56.718 58.000 -0.520 0.000 0.951 380 F CB 1.018 39.305 39.000 -1.189 0.000 1.323 380 F HN 0.625 nan 8.300 nan 0.000 0.451 381 K N 1.495 121.794 120.400 -0.168 0.000 2.352 381 K HA 0.736 5.052 4.320 -0.007 0.000 0.240 381 K C -1.421 175.225 176.600 0.076 0.000 1.017 381 K CA -1.007 55.198 56.287 -0.136 0.000 0.851 381 K CB 2.303 34.731 32.500 -0.119 0.000 1.261 381 K HN 0.815 nan 8.250 nan 0.000 0.451 382 L N 1.959 123.231 121.223 0.081 0.000 2.416 382 L HA 0.161 4.497 4.340 -0.007 0.000 0.272 382 L C 0.500 177.400 176.870 0.050 0.000 1.161 382 L CA -0.311 54.610 54.840 0.136 0.000 0.845 382 L CB 0.508 42.594 42.059 0.044 0.000 1.119 382 L HN 0.572 nan 8.230 nan 0.000 0.464 383 K N 2.524 122.949 120.400 0.042 0.000 2.489 383 K HA -0.014 4.302 4.320 -0.007 0.000 0.278 383 K C -0.446 176.149 176.600 -0.007 0.000 1.000 383 K CA -0.306 55.989 56.287 0.014 0.000 1.012 383 K CB 0.310 32.811 32.500 0.003 0.000 0.903 383 K HN 0.477 nan 8.250 nan 0.000 0.485 384 D N 1.530 121.927 120.400 -0.004 0.000 2.493 384 D HA -0.012 4.623 4.640 -0.007 0.000 0.240 384 D C 1.176 177.467 176.300 -0.015 0.000 1.142 384 D CA 1.398 55.392 54.000 -0.010 0.000 0.872 384 D CB 1.120 41.918 40.800 -0.004 0.000 1.173 384 D HN 0.841 nan 8.370 nan 0.000 0.467 385 G N 3.116 111.904 108.800 -0.021 0.000 3.211 385 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.206 385 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.206 385 G C 0.107 174.987 174.900 -0.034 0.000 1.418 385 G CA -0.416 44.670 45.100 -0.023 0.000 0.958 385 G HN 0.542 nan 8.290 nan 0.000 0.567 386 E N 2.087 122.261 120.200 -0.044 0.000 2.413 386 E HA 0.369 4.714 4.350 -0.007 0.000 0.263 386 E C -0.940 175.609 176.600 -0.086 0.000 1.015 386 E CA 0.372 56.733 56.400 -0.065 0.000 0.916 386 E CB 1.315 30.968 29.700 -0.079 0.000 0.947 386 E HN 0.414 nan 8.360 nan 0.000 0.440 387 D N 3.181 123.523 120.400 -0.097 0.000 2.421 387 D HA 0.160 4.796 4.640 -0.007 0.000 0.254 387 D C -1.901 174.305 176.300 -0.157 0.000 1.238 387 D CA -1.749 52.176 54.000 -0.125 0.000 0.919 387 D CB 1.125 41.878 40.800 -0.077 0.000 1.152 387 D HN 0.128 nan 8.370 nan 0.000 0.552 388 P HA 0.250 nan 4.420 nan 0.000 0.255 388 P C 0.806 177.995 177.300 -0.185 0.000 1.301 388 P CA 0.175 63.118 63.100 -0.262 0.000 0.817 388 P CB 0.345 31.788 31.700 -0.428 0.000 1.259 389 G N -0.043 108.666 108.800 -0.152 0.000 2.141 389 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.242 389 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.242 389 G C -0.235 174.731 174.900 0.110 0.000 0.982 389 G CA 0.144 45.245 45.100 0.002 0.000 0.662 389 G HN 0.581 nan 8.290 nan 0.000 0.527 390 Y N -1.564 118.767 120.300 0.052 0.000 2.609 390 Y HA 0.768 5.313 4.550 -0.008 0.000 0.336 390 Y C 0.026 175.965 175.900 0.066 0.000 1.129 390 Y CA -0.919 57.219 58.100 0.064 0.000 1.040 390 Y CB 0.460 38.960 38.460 0.066 0.000 1.310 390 Y HN 0.634 nan 8.280 nan 0.000 0.460 391 T N -0.948 113.755 114.554 0.249 0.000 2.897 391 T HA 0.441 4.786 4.350 -0.007 0.000 0.278 391 T C 0.660 175.503 174.700 0.239 0.000 0.981 391 T CA -0.921 61.287 62.100 0.181 0.000 0.973 391 T CB 1.071 70.054 68.868 0.192 0.000 1.092 391 T HN 0.840 nan 8.240 nan 0.000 0.543 392 L N -0.359 120.882 121.223 0.030 0.000 2.291 392 L HA 0.007 4.343 4.340 -0.007 0.000 0.214 392 L C 2.306 179.101 176.870 -0.125 0.000 1.120 392 L CA 0.957 55.748 54.840 -0.082 0.000 0.799 392 L CB -0.686 41.203 42.059 -0.283 0.000 0.925 392 L HN 0.690 nan 8.230 nan 0.000 0.446 393 Y N 0.354 120.666 120.300 0.021 0.000 2.181 393 Y HA -0.267 4.278 4.550 -0.008 0.000 0.288 393 Y C 2.472 178.385 175.900 0.022 0.000 1.146 393 Y CA 1.167 59.278 58.100 0.018 0.000 1.164 393 Y CB -0.648 37.826 38.460 0.023 0.000 0.982 393 Y HN 0.233 nan 8.280 nan 0.000 0.515 394 D N -0.237 120.286 120.400 0.204 0.000 2.117 394 D HA -0.152 4.484 4.640 -0.007 0.000 0.197 394 D C 2.199 178.515 176.300 0.027 0.000 0.987 394 D CA 0.974 55.047 54.000 0.121 0.000 0.829 394 D CB -0.522 40.371 40.800 0.155 0.000 0.961 394 D HN 0.230 nan 8.370 nan 0.000 0.460 395 L N 0.833 122.047 121.223 -0.014 0.000 2.046 395 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 395 L C 2.337 179.137 176.870 -0.118 0.000 1.077 395 L CA 1.471 56.216 54.840 -0.158 0.000 0.747 395 L CB -0.908 41.020 42.059 -0.218 0.000 0.896 395 L HN -0.089 nan 8.230 nan 0.000 0.432 396 S N -1.065 114.609 115.700 -0.043 0.000 2.382 396 S HA -0.254 4.212 4.470 -0.007 0.000 0.228 396 S C 2.067 176.678 174.600 0.019 0.000 1.027 396 S CA 1.554 59.753 58.200 -0.003 0.000 0.991 396 S CB -0.322 62.901 63.200 0.037 0.000 0.823 396 S HN 0.635 nan 8.310 nan 0.000 0.469 397 E N -0.096 120.118 120.200 0.024 0.000 2.106 397 E HA -0.127 4.219 4.350 -0.007 0.000 0.192 397 E C 2.262 178.846 176.600 -0.027 0.000 0.984 397 E CA 0.662 57.070 56.400 0.013 0.000 0.806 397 E CB -0.021 29.693 29.700 0.023 0.000 0.750 397 E HN 0.237 nan 8.360 nan 0.000 0.458 398 R N 0.443 120.904 120.500 -0.065 0.000 2.081 398 R HA -0.081 4.255 4.340 -0.007 0.000 0.235 398 R C 2.464 178.734 176.300 -0.050 0.000 1.131 398 R CA 0.816 56.847 56.100 -0.115 0.000 0.960 398 R CB -0.923 29.278 30.300 -0.166 0.000 0.856 398 R HN 0.336 nan 8.270 nan 0.000 0.436 399 L N 0.156 121.372 121.223 -0.011 0.000 2.083 399 L HA -0.125 4.211 4.340 -0.007 0.000 0.209 399 L C 2.514 179.502 176.870 0.198 0.000 1.083 399 L CA 1.045 55.951 54.840 0.110 0.000 0.752 399 L CB -0.330 41.762 42.059 0.055 0.000 0.899 399 L HN 0.048 nan 8.230 nan 0.000 0.433 400 R N 0.725 121.286 120.500 0.102 0.000 2.159 400 R HA -0.132 4.204 4.340 -0.007 0.000 0.237 400 R C 2.050 178.367 176.300 0.028 0.000 1.131 400 R CA 1.282 57.426 56.100 0.074 0.000 0.982 400 R CB -0.579 29.748 30.300 0.045 0.000 0.868 400 R HN 0.302 nan 8.270 nan 0.000 0.453 401 L N -0.185 121.043 121.223 0.008 0.000 2.265 401 L HA -0.100 4.236 4.340 -0.007 0.000 0.215 401 L C 1.683 178.541 176.870 -0.020 0.000 1.117 401 L CA 0.984 55.808 54.840 -0.026 0.000 0.782 401 L CB -0.199 41.821 42.059 -0.066 0.000 0.914 401 L HN 0.085 nan 8.230 nan 0.000 0.441 402 R N -0.359 120.153 120.500 0.019 0.000 2.393 402 R HA 0.216 4.551 4.340 -0.007 0.000 0.244 402 R C 1.180 177.338 176.300 -0.236 0.000 0.920 402 R CA 0.738 56.818 56.100 -0.033 0.000 1.076 402 R CB 0.795 31.174 30.300 0.132 0.000 1.119 402 R HN 0.374 nan 8.270 nan 0.000 0.524 403 G N 0.423 109.127 108.800 -0.161 0.000 2.176 403 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.232 403 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.232 403 G C -0.342 174.447 174.900 -0.186 0.000 0.986 403 G CA -0.283 44.694 45.100 -0.206 0.000 0.643 403 G HN 0.271 nan 8.290 nan 0.000 0.522 404 W N 1.529 122.826 121.300 -0.005 0.000 2.238 404 W HA 0.617 5.273 4.660 -0.007 0.000 0.321 404 W C 0.796 177.297 176.519 -0.029 0.000 1.293 404 W CA -0.504 56.825 57.345 -0.028 0.000 1.204 404 W CB 0.626 30.069 29.460 -0.028 0.000 1.167 404 W HN 0.083 nan 8.180 nan 0.000 0.553 405 Q N 2.486 122.408 119.800 0.204 0.000 2.431 405 Q HA 0.392 4.728 4.340 -0.007 0.000 0.249 405 Q C -0.973 175.083 176.000 0.094 0.000 1.025 405 Q CA -0.561 55.312 55.803 0.116 0.000 0.835 405 Q CB 1.552 30.330 28.738 0.067 0.000 1.207 405 Q HN 0.251 nan 8.270 nan 0.000 0.490 406 V N 4.948 124.913 119.914 0.086 0.000 2.380 406 V HA 0.345 4.460 4.120 -0.007 0.000 0.286 406 V C -2.170 173.958 176.094 0.056 0.000 1.015 406 V CA -1.842 60.486 62.300 0.046 0.000 0.834 406 V CB 1.398 33.233 31.823 0.020 0.000 1.009 406 V HN 0.627 nan 8.190 nan 0.000 0.428 407 P HA 0.502 nan 4.420 nan 0.000 0.280 407 P C -0.721 176.658 177.300 0.133 0.000 1.244 407 P CA -0.104 63.098 63.100 0.171 0.000 0.784 407 P CB 1.714 33.562 31.700 0.248 0.000 0.913 408 A N 3.762 126.637 122.820 0.093 0.000 2.350 408 A HA 0.889 5.205 4.320 -0.007 0.000 0.324 408 A C -0.842 176.783 177.584 0.068 0.000 1.118 408 A CA -0.516 51.422 52.037 -0.166 0.000 0.783 408 A CB 0.561 19.317 19.000 -0.406 0.000 1.236 408 A HN 0.561 nan 8.150 nan 0.000 0.457 409 F N -1.040 118.828 119.950 -0.136 0.000 2.719 409 F HA 0.667 5.190 4.527 -0.006 0.000 0.309 409 F C -0.048 175.742 175.800 -0.016 0.000 1.138 409 F CA -0.589 57.425 58.000 0.023 0.000 0.943 409 F CB 0.730 39.770 39.000 0.067 0.000 1.304 409 F HN 0.573 nan 8.300 nan 0.000 0.445 410 T N 0.738 115.417 114.554 0.210 0.000 2.910 410 T HA 0.610 4.956 4.350 -0.007 0.000 0.293 410 T C 0.082 174.875 174.700 0.154 0.000 1.015 410 T CA -0.763 61.389 62.100 0.087 0.000 1.094 410 T CB 0.985 69.913 68.868 0.101 0.000 0.968 410 T HN 0.749 nan 8.240 nan 0.000 0.521 411 L N 1.575 122.821 121.223 0.038 0.000 2.472 411 L HA 0.508 4.844 4.340 -0.007 0.000 0.260 411 L C 1.451 178.294 176.870 -0.045 0.000 1.209 411 L CA -0.592 54.259 54.840 0.018 0.000 0.817 411 L CB 0.042 42.093 42.059 -0.013 0.000 1.106 411 L HN 0.981 nan 8.230 nan 0.000 0.479 412 G N -1.008 107.701 108.800 -0.151 0.000 2.606 412 G HA2 0.532 4.488 3.960 -0.007 0.000 0.262 412 G HA3 0.532 4.488 3.960 -0.007 0.000 0.262 412 G C 0.346 175.196 174.900 -0.084 0.000 1.394 412 G CA 0.013 45.030 45.100 -0.138 0.000 1.044 412 G HN 0.980 nan 8.290 nan 0.000 0.553 413 G N -0.272 108.491 108.800 -0.063 0.000 2.591 413 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.298 413 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.298 413 G C 0.694 175.577 174.900 -0.027 0.000 1.195 413 G CA 0.854 45.932 45.100 -0.036 0.000 0.989 413 G HN 0.752 nan 8.290 nan 0.000 0.551 414 E N 1.385 121.568 120.200 -0.027 0.000 2.394 414 E HA 0.536 4.882 4.350 -0.007 0.000 0.191 414 E C 1.273 177.860 176.600 -0.021 0.000 1.044 414 E CA 0.484 56.871 56.400 -0.022 0.000 0.939 414 E CB 0.267 29.954 29.700 -0.023 0.000 1.089 414 E HN 0.818 nan 8.360 nan 0.000 0.456 415 A N 0.366 123.171 122.820 -0.024 0.000 2.631 415 A HA 0.054 4.370 4.320 -0.007 0.000 0.294 415 A C 1.541 179.113 177.584 -0.019 0.000 1.156 415 A CA -0.273 51.752 52.037 -0.021 0.000 0.963 415 A CB -0.365 18.623 19.000 -0.020 0.000 1.202 415 A HN 0.230 nan 8.150 nan 0.000 0.523 416 T N -1.666 112.880 114.554 -0.014 0.000 3.155 416 T HA -0.103 4.243 4.350 -0.007 0.000 0.264 416 T C 0.916 175.619 174.700 0.005 0.000 1.160 416 T CA 1.149 63.247 62.100 -0.003 0.000 1.075 416 T CB -0.417 68.451 68.868 0.000 0.000 0.921 416 T HN 0.542 nan 8.240 nan 0.000 0.533 417 D N 0.863 121.262 120.400 -0.003 0.000 2.348 417 D HA 0.061 4.697 4.640 -0.007 0.000 0.211 417 D C 0.682 176.973 176.300 -0.014 0.000 0.998 417 D CA -0.158 53.841 54.000 -0.001 0.000 0.873 417 D CB -0.126 40.672 40.800 -0.003 0.000 0.925 417 D HN 0.472 nan 8.370 nan 0.000 0.524 418 I N 1.866 122.419 120.570 -0.029 0.000 2.312 418 I HA 0.109 4.274 4.170 -0.007 0.000 0.291 418 I C -0.271 175.782 176.117 -0.107 0.000 1.031 418 I CA -0.722 60.542 61.300 -0.061 0.000 1.293 418 I CB 1.844 39.810 38.000 -0.057 0.000 1.403 418 I HN -0.297 nan 8.210 nan 0.000 0.484 419 V N 7.581 127.404 119.914 -0.152 0.000 2.407 419 V HA 0.374 4.490 4.120 -0.007 0.000 0.278 419 V C 0.220 176.078 176.094 -0.393 0.000 1.037 419 V CA -0.555 61.580 62.300 -0.275 0.000 0.900 419 V CB 1.534 33.179 31.823 -0.297 0.000 0.983 419 V HN 0.566 nan 8.190 nan 0.000 0.459 420 V N 2.855 122.412 119.914 -0.594 0.000 2.960 420 V HA 0.750 4.866 4.120 -0.007 0.000 0.315 420 V C -0.500 175.079 176.094 -0.858 0.000 1.087 420 V CA -0.985 60.900 62.300 -0.692 0.000 0.982 420 V CB 2.074 33.524 31.823 -0.622 0.000 1.039 420 V HN 0.862 nan 8.190 nan 0.000 0.437 421 M N 3.171 122.229 119.600 -0.903 0.000 2.364 421 M HA 0.634 5.110 4.480 -0.007 0.000 0.334 421 M C -0.672 175.260 176.300 -0.614 0.000 1.107 421 M CA -0.637 54.187 55.300 -0.794 0.000 0.988 421 M CB 1.555 33.566 32.600 -0.982 0.000 1.673 421 M HN 0.947 nan 8.290 nan 0.000 0.441 422 R N 5.193 125.556 120.500 -0.229 0.000 2.480 422 R HA 0.649 4.985 4.340 -0.007 0.000 0.306 422 R C -2.000 174.302 176.300 0.003 0.000 0.958 422 R CA -0.486 55.594 56.100 -0.032 0.000 0.861 422 R CB 1.291 31.708 30.300 0.195 0.000 1.171 422 R HN 0.822 nan 8.270 nan 0.000 0.445 423 I N 4.970 125.543 120.570 0.005 0.000 2.389 423 I HA 0.302 4.467 4.170 -0.007 0.000 0.288 423 I C -0.306 175.765 176.117 -0.076 0.000 0.999 423 I CA -0.816 60.467 61.300 -0.029 0.000 1.129 423 I CB 1.835 39.845 38.000 0.015 0.000 1.288 423 I HN 0.393 nan 8.210 nan 0.000 0.444 424 M N 5.310 124.817 119.600 -0.155 0.000 2.188 424 M HA 0.265 4.740 4.480 -0.007 0.000 0.357 424 M C -0.791 175.418 176.300 -0.151 0.000 1.204 424 M CA -0.562 54.612 55.300 -0.211 0.000 1.095 424 M CB 0.871 33.282 32.600 -0.314 0.000 1.604 424 M HN 0.526 nan 8.290 nan 0.000 0.464 425 C N 5.045 124.327 119.300 -0.030 0.000 2.206 425 C HA 0.515 4.971 4.460 -0.007 0.000 0.324 425 C C 0.847 175.921 174.990 0.139 0.000 1.120 425 C CA -0.897 58.203 59.018 0.137 0.000 1.546 425 C CB -0.505 27.331 27.740 0.161 0.000 2.023 425 C HN 0.773 nan 8.230 nan 0.000 0.448 426 R N 0.806 121.378 120.500 0.120 0.000 2.700 426 R HA 0.509 4.845 4.340 -0.007 0.000 0.253 426 R C 0.393 176.779 176.300 0.144 0.000 1.091 426 R CA -0.906 55.248 56.100 0.090 0.000 1.104 426 R CB 0.883 31.171 30.300 -0.020 0.000 1.202 426 R HN 0.611 nan 8.270 nan 0.000 0.532 427 R N 0.202 120.769 120.500 0.112 0.000 2.537 427 R HA -0.030 4.306 4.340 -0.007 0.000 0.281 427 R C 0.312 176.677 176.300 0.108 0.000 0.988 427 R CA 1.635 57.794 56.100 0.097 0.000 1.077 427 R CB -0.027 30.338 30.300 0.108 0.000 0.932 427 R HN 0.914 nan 8.270 nan 0.000 0.409 428 G N 3.512 112.323 108.800 0.020 0.000 2.131 428 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.223 428 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.223 428 G C -0.473 174.598 174.900 0.286 0.000 0.990 428 G CA 0.013 45.109 45.100 -0.007 0.000 0.671 428 G HN 0.565 nan 8.290 nan 0.000 0.521 429 F N 3.013 123.020 119.950 0.094 0.000 2.449 429 F HA 0.465 4.988 4.527 -0.007 0.000 0.344 429 F C 0.519 176.387 175.800 0.113 0.000 1.180 429 F CA -1.756 56.344 58.000 0.167 0.000 1.209 429 F CB 0.271 39.307 39.000 0.061 0.000 1.440 429 F HN 0.311 nan 8.300 nan 0.000 0.526 430 E N 2.441 122.651 120.200 0.016 0.000 2.345 430 E HA 0.058 4.404 4.350 -0.007 0.000 0.259 430 E C 1.143 177.609 176.600 -0.223 0.000 1.117 430 E CA -0.473 55.866 56.400 -0.102 0.000 0.913 430 E CB 0.929 30.582 29.700 -0.078 0.000 1.057 430 E HN 0.564 nan 8.360 nan 0.000 0.432 431 M N 1.197 120.669 119.600 -0.214 0.000 2.089 431 M HA -0.257 4.218 4.480 -0.007 0.000 0.257 431 M C 1.524 177.688 176.300 -0.227 0.000 1.071 431 M CA 2.624 57.755 55.300 -0.281 0.000 1.096 431 M CB -0.721 31.706 32.600 -0.287 0.000 1.330 431 M HN 0.784 nan 8.290 nan 0.000 0.403 432 D N -1.272 119.053 120.400 -0.125 0.000 2.144 432 D HA -0.189 4.447 4.640 -0.007 0.000 0.200 432 D C 1.745 178.092 176.300 0.079 0.000 0.978 432 D CA 1.089 55.062 54.000 -0.044 0.000 0.833 432 D CB -0.191 40.589 40.800 -0.033 0.000 0.961 432 D HN 0.393 nan 8.370 nan 0.000 0.470 433 F N 1.061 120.939 119.950 -0.120 0.000 2.186 433 F HA 0.118 4.641 4.527 -0.007 0.000 0.299 433 F C 2.175 177.917 175.800 -0.098 0.000 1.090 433 F CA 1.098 59.089 58.000 -0.017 0.000 1.307 433 F CB -0.905 38.105 39.000 0.016 0.000 1.019 433 F HN 0.037 nan 8.300 nan 0.000 0.489 434 A N -0.340 122.214 122.820 -0.443 0.000 1.969 434 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 434 A C 2.253 179.779 177.584 -0.097 0.000 1.169 434 A CA 1.472 53.162 52.037 -0.578 0.000 0.635 434 A CB -0.794 17.781 19.000 -0.708 0.000 0.810 434 A HN 0.388 nan 8.150 nan 0.000 0.445 435 E N -0.056 120.152 120.200 0.013 0.000 2.110 435 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 435 E C 1.738 178.404 176.600 0.110 0.000 0.988 435 E CA 1.030 57.501 56.400 0.118 0.000 0.804 435 E CB -0.185 29.561 29.700 0.077 0.000 0.745 435 E HN 0.384 nan 8.360 nan 0.000 0.458 436 L N 0.828 122.150 121.223 0.165 0.000 2.093 436 L HA -0.145 4.190 4.340 -0.007 0.000 0.208 436 L C 2.614 179.615 176.870 0.219 0.000 1.085 436 L CA 1.007 56.005 54.840 0.263 0.000 0.755 436 L CB -1.424 40.909 42.059 0.456 0.000 0.904 436 L HN 0.228 nan 8.230 nan 0.000 0.435 437 L N -0.751 120.456 121.223 -0.026 0.000 2.012 437 L HA -0.214 4.122 4.340 -0.007 0.000 0.210 437 L C 2.378 179.132 176.870 -0.194 0.000 1.073 437 L CA 1.611 56.140 54.840 -0.519 0.000 0.748 437 L CB -0.694 40.870 42.059 -0.825 0.000 0.891 437 L HN 0.224 nan 8.230 nan 0.000 0.431 438 L N -0.244 120.925 121.223 -0.089 0.000 2.046 438 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 438 L C 2.383 179.278 176.870 0.042 0.000 1.077 438 L CA 1.800 56.608 54.840 -0.054 0.000 0.747 438 L CB -0.744 41.260 42.059 -0.092 0.000 0.896 438 L HN 0.421 nan 8.230 nan 0.000 0.432 439 E N -0.631 119.610 120.200 0.068 0.000 2.110 439 E HA -0.223 4.122 4.350 -0.007 0.000 0.193 439 E C 1.645 178.311 176.600 0.109 0.000 0.988 439 E CA 1.326 57.782 56.400 0.093 0.000 0.804 439 E CB -0.122 29.642 29.700 0.108 0.000 0.745 439 E HN 0.572 nan 8.360 nan 0.000 0.458 440 D N -0.335 120.138 120.400 0.121 0.000 2.183 440 D HA -0.128 4.508 4.640 -0.007 0.000 0.203 440 D C 1.572 177.917 176.300 0.075 0.000 0.969 440 D CA 0.688 54.761 54.000 0.122 0.000 0.842 440 D CB -0.183 40.740 40.800 0.205 0.000 0.957 440 D HN 0.191 nan 8.370 nan 0.000 0.484 441 Y N 1.889 122.150 120.300 -0.064 0.000 2.200 441 Y HA -0.130 4.416 4.550 -0.007 0.000 0.290 441 Y C 2.107 177.985 175.900 -0.036 0.000 1.137 441 Y CA 1.436 59.494 58.100 -0.070 0.000 1.163 441 Y CB 0.158 38.559 38.460 -0.098 0.000 0.988 441 Y HN -0.186 nan 8.280 nan 0.000 0.518 442 K N -0.434 120.095 120.400 0.214 0.000 2.057 442 K HA -0.169 4.147 4.320 -0.007 0.000 0.207 442 K C 2.296 178.940 176.600 0.073 0.000 1.049 442 K CA 1.143 57.512 56.287 0.137 0.000 0.931 442 K CB -0.374 32.188 32.500 0.102 0.000 0.714 442 K HN 0.364 nan 8.250 nan 0.000 0.440 443 A N 1.036 123.895 122.820 0.064 0.000 1.898 443 A HA -0.137 4.179 4.320 -0.007 0.000 0.216 443 A C 2.228 179.833 177.584 0.034 0.000 1.181 443 A CA 1.744 53.815 52.037 0.056 0.000 0.620 443 A CB -0.467 18.570 19.000 0.061 0.000 0.819 443 A HN 0.164 nan 8.150 nan 0.000 0.442 444 S N -0.098 115.582 115.700 -0.034 0.000 2.368 444 S HA -0.098 4.368 4.470 -0.007 0.000 0.225 444 S C 1.828 176.366 174.600 -0.103 0.000 1.030 444 S CA 1.449 59.589 58.200 -0.099 0.000 0.999 444 S CB -0.434 62.633 63.200 -0.222 0.000 0.844 444 S HN 0.514 nan 8.310 nan 0.000 0.459 445 L N 1.120 122.256 121.223 -0.145 0.000 2.027 445 L HA -0.107 4.229 4.340 -0.007 0.000 0.206 445 L C 2.586 179.447 176.870 -0.015 0.000 1.074 445 L CA 1.173 55.922 54.840 -0.151 0.000 0.745 445 L CB -0.456 41.556 42.059 -0.078 0.000 0.898 445 L HN 0.228 nan 8.230 nan 0.000 0.433 446 K N -0.520 119.902 120.400 0.035 0.000 2.020 446 K HA -0.278 4.038 4.320 -0.007 0.000 0.212 446 K C 2.177 178.831 176.600 0.090 0.000 1.050 446 K CA 2.120 58.445 56.287 0.064 0.000 0.929 446 K CB -0.512 32.031 32.500 0.072 0.000 0.714 446 K HN 0.188 nan 8.250 nan 0.000 0.443 447 Y N 1.793 122.087 120.300 -0.009 0.000 2.128 447 Y HA -0.235 4.313 4.550 -0.003 0.000 0.284 447 Y C 1.996 177.909 175.900 0.022 0.000 1.154 447 Y CA 1.507 59.599 58.100 -0.014 0.000 1.149 447 Y CB -0.299 38.102 38.460 -0.099 0.000 0.976 447 Y HN -0.016 nan 8.280 nan 0.000 0.505 448 L N -0.489 120.828 121.223 0.157 0.000 2.093 448 L HA -0.202 4.134 4.340 -0.007 0.000 0.208 448 L C 2.790 179.727 176.870 0.111 0.000 1.085 448 L CA 1.530 56.444 54.840 0.123 0.000 0.755 448 L CB -0.801 41.275 42.059 0.028 0.000 0.904 448 L HN 0.365 nan 8.230 nan 0.000 0.435 449 S N -0.795 114.958 115.700 0.089 0.000 2.402 449 S HA -0.170 4.296 4.470 -0.007 0.000 0.229 449 S C 1.433 176.057 174.600 0.041 0.000 1.021 449 S CA 1.277 59.528 58.200 0.086 0.000 0.974 449 S CB -0.254 62.993 63.200 0.078 0.000 0.800 449 S HN 0.369 nan 8.310 nan 0.000 0.484 450 D N 0.626 121.041 120.400 0.025 0.000 2.349 450 D HA 0.225 4.861 4.640 -0.007 0.000 0.224 450 D C 0.109 176.319 176.300 -0.151 0.000 1.029 450 D CA 0.519 54.498 54.000 -0.034 0.000 0.879 450 D CB 0.043 40.827 40.800 -0.027 0.000 0.906 450 D HN 0.576 nan 8.370 nan 0.000 0.528 451 H N 0.000 118.959 119.070 -0.185 0.000 2.539 451 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 451 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 451 H CB 0.000 29.617 29.762 -0.241 0.000 1.292 451 H HN 0.000 nan 8.280 nan 0.000 0.496