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 2f5z_1_J DATA FIRST_RESID 3 DATA SEQUENCE QPIDADVTVI GSGPGGYVAA IKAAQLGFKT VCIEKNETLG GTcLNVGcIP DATA SEQUENCE SKALLNNSHY YHMAHGTDFA SRGIEMSEVR LNLDKMMEQK STAVKALTGG DATA SEQUENCE IAHLFKQNKV VHVNGYGKIT GKNQVTATKA DGGTQVIDTK NILIATGSEV DATA SEQUENCE TPFPGITIDE DTIVSSTGAL SLKKVPEKMV VIGAGVIGVE LGSVWQRLGA DATA SEQUENCE DVTAVEFLGH VGGVGIDMEI SKNFQRILQK QGFKFKLNTK VTGATKKSDG DATA SEQUENCE KIDVSIEAAS GGKAEVITCD VLLVCIGRRP FTKNLGLEEL GIELDPRGRI DATA SEQUENCE PVNTRFQTKI PNIYAIGDVV AGPMLAHKAE DEGIICVEGM AGGAVHIDYN DATA SEQUENCE CVPSVIYTHP EVAWVGKSEE QLKEEGIEYK VGKFPFAANS RAKTNADTDG DATA SEQUENCE MVKILGQKST DRVLGAHILG PGAGEMVNEA ALALEYGASC EDIARVCHAH DATA SEQUENCE PTLSEAFREA NLAASFGKSI NF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.005 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 P HA 0.027 nan 4.420 nan 0.000 0.261 4 P C -0.622 176.681 177.300 0.005 0.000 1.183 4 P CA 0.796 63.900 63.100 0.006 0.000 0.761 4 P CB 0.173 31.877 31.700 0.007 0.000 0.785 5 I N 0.329 120.902 120.570 0.005 0.000 3.217 5 I HA 0.780 4.950 4.170 0.000 0.000 0.308 5 I C -0.402 175.717 176.117 0.004 0.000 1.091 5 I CA -1.194 60.108 61.300 0.004 0.000 1.013 5 I CB 2.305 40.306 38.000 0.002 0.000 1.250 5 I HN 0.259 nan 8.210 nan 0.000 0.496 6 D N 0.623 121.024 120.400 0.003 0.000 2.583 6 D HA 0.845 5.485 4.640 0.000 0.000 0.248 6 D C -1.108 175.193 176.300 0.002 0.000 1.209 6 D CA -0.670 53.332 54.000 0.004 0.000 0.848 6 D CB 2.170 42.974 40.800 0.007 0.000 1.431 6 D HN 1.076 nan 8.370 nan 0.000 0.436 7 A N 0.263 123.084 122.820 0.001 0.000 2.566 7 A HA 0.475 4.795 4.320 0.000 0.000 0.290 7 A C -0.679 176.904 177.584 -0.002 0.000 1.071 7 A CA -0.651 51.385 52.037 -0.001 0.000 0.658 7 A CB 1.156 20.145 19.000 -0.019 0.000 1.285 7 A HN 0.516 nan 8.150 nan 0.000 0.427 8 D N -0.650 119.755 120.400 0.008 0.000 2.149 8 D HA 0.180 4.820 4.640 0.000 0.000 0.206 8 D C 0.275 176.485 176.300 -0.150 0.000 0.967 8 D CA 1.707 55.707 54.000 -0.001 0.000 0.848 8 D CB 0.271 41.173 40.800 0.169 0.000 0.998 8 D HN 0.254 nan 8.370 nan 0.000 0.474 9 V N 0.917 120.721 119.914 -0.183 0.000 2.525 9 V HA 0.308 4.428 4.120 0.000 0.000 0.299 9 V C -0.471 175.534 176.094 -0.149 0.000 1.034 9 V CA -0.563 61.585 62.300 -0.254 0.000 0.863 9 V CB 2.118 33.681 31.823 -0.433 0.000 0.999 9 V HN -0.115 nan 8.190 nan 0.000 0.423 10 T N 4.333 118.820 114.554 -0.111 0.000 2.791 10 T HA 0.474 4.824 4.350 0.000 0.000 0.288 10 T C -0.361 174.302 174.700 -0.062 0.000 0.999 10 T CA -0.333 61.725 62.100 -0.070 0.000 0.952 10 T CB 1.449 70.295 68.868 -0.037 0.000 0.938 10 T HN 0.676 nan 8.240 nan 0.000 0.444 11 V N 4.427 124.305 119.914 -0.061 0.000 2.427 11 V HA 0.652 4.772 4.120 0.000 0.000 0.286 11 V C -0.454 175.638 176.094 -0.002 0.000 1.034 11 V CA -0.857 61.421 62.300 -0.037 0.000 0.893 11 V CB 0.629 32.422 31.823 -0.049 0.000 0.982 11 V HN 0.841 nan 8.190 nan 0.000 0.452 12 I N 7.025 127.599 120.570 0.007 0.000 2.291 12 I HA 0.768 4.938 4.170 0.000 0.000 0.290 12 I C 0.747 176.877 176.117 0.023 0.000 1.050 12 I CA 0.322 61.629 61.300 0.011 0.000 1.245 12 I CB 0.686 38.685 38.000 -0.001 0.000 1.405 12 I HN 1.170 nan 8.210 nan 0.000 0.478 13 G N 3.763 112.586 108.800 0.038 0.000 2.841 13 G HA2 -0.065 3.895 3.960 0.000 0.000 0.684 13 G HA3 -0.065 3.895 3.960 0.000 0.000 0.684 13 G C -0.178 174.777 174.900 0.091 0.000 1.273 13 G CA -0.311 44.819 45.100 0.051 0.000 0.811 13 G HN 0.683 nan 8.290 nan 0.000 0.631 14 S N 0.835 116.591 115.700 0.094 0.000 2.624 14 S HA 0.624 5.094 4.470 0.000 0.000 0.246 14 S C 1.200 175.887 174.600 0.145 0.000 1.072 14 S CA 0.679 58.968 58.200 0.148 0.000 1.045 14 S CB 0.592 63.837 63.200 0.074 0.000 0.851 14 S HN 1.880 nan 8.310 nan 0.000 0.480 15 G N 2.278 111.152 108.800 0.123 0.000 2.553 15 G HA2 0.429 4.389 3.960 0.000 0.000 0.278 15 G HA3 0.429 4.389 3.960 0.000 0.000 0.278 15 G C -1.646 173.391 174.900 0.228 0.000 1.349 15 G CA -1.619 43.557 45.100 0.128 0.000 1.037 15 G HN 0.180 nan 8.290 nan 0.000 0.508 16 P HA -0.128 nan 4.420 nan 0.000 0.217 16 P C 1.937 179.194 177.300 -0.073 0.000 1.151 16 P CA 1.962 65.123 63.100 0.101 0.000 0.849 16 P CB 0.021 31.756 31.700 0.060 0.000 0.787 17 G N -0.628 108.155 108.800 -0.027 0.000 2.464 17 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 17 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 17 G C 1.816 176.675 174.900 -0.068 0.000 1.218 17 G CA 0.886 45.946 45.100 -0.068 0.000 0.794 17 G HN 0.340 nan 8.290 nan 0.000 0.542 18 G N 0.332 109.139 108.800 0.011 0.000 2.421 18 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 18 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 18 G C 1.745 176.714 174.900 0.117 0.000 1.171 18 G CA 1.426 46.555 45.100 0.047 0.000 0.775 18 G HN 0.620 nan 8.290 nan 0.000 0.543 19 Y N 0.808 121.176 120.300 0.114 0.000 2.293 19 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 19 Y C 2.371 178.391 175.900 0.199 0.000 1.137 19 Y CA 1.134 59.384 58.100 0.249 0.000 1.202 19 Y CB -0.582 37.903 38.460 0.042 0.000 0.990 19 Y HN 0.017 nan 8.280 nan 0.000 0.537 20 V N 1.164 120.709 119.914 -0.615 0.000 2.379 20 V HA -0.188 3.932 4.120 0.000 0.000 0.245 20 V C 2.818 178.788 176.094 -0.205 0.000 1.044 20 V CA 1.690 63.659 62.300 -0.551 0.000 1.036 20 V CB -1.273 30.212 31.823 -0.564 0.000 0.664 20 V HN 0.623 nan 8.190 nan 0.000 0.453 21 A N -0.194 122.532 122.820 -0.156 0.000 2.015 21 A HA -0.015 4.305 4.320 0.000 0.000 0.219 21 A C 2.361 179.895 177.584 -0.083 0.000 1.163 21 A CA 1.792 53.758 52.037 -0.119 0.000 0.646 21 A CB -0.527 18.395 19.000 -0.130 0.000 0.806 21 A HN 0.535 nan 8.150 nan 0.000 0.448 22 A N 0.219 123.011 122.820 -0.047 0.000 1.854 22 A HA -0.025 4.295 4.320 0.000 0.000 0.214 22 A C 2.090 179.637 177.584 -0.062 0.000 1.192 22 A CA 1.371 53.354 52.037 -0.091 0.000 0.611 22 A CB -0.583 18.304 19.000 -0.189 0.000 0.832 22 A HN 0.455 nan 8.150 nan 0.000 0.442 23 I N -0.599 119.998 120.570 0.045 0.000 2.163 23 I HA -0.277 3.893 4.170 0.000 0.000 0.243 23 I C 2.567 178.696 176.117 0.019 0.000 1.085 23 I CA 2.002 63.347 61.300 0.075 0.000 1.347 23 I CB -0.232 37.859 38.000 0.153 0.000 1.044 23 I HN 0.283 nan 8.210 nan 0.000 0.408 24 K N 1.436 121.832 120.400 -0.007 0.000 2.097 24 K HA -0.077 4.243 4.320 0.000 0.000 0.205 24 K C 2.060 178.676 176.600 0.026 0.000 1.050 24 K CA 1.499 57.781 56.287 -0.008 0.000 0.938 24 K CB -0.319 32.160 32.500 -0.036 0.000 0.718 24 K HN 0.267 nan 8.250 nan 0.000 0.442 25 A N 0.653 123.493 122.820 0.032 0.000 1.883 25 A HA -0.107 4.213 4.320 0.000 0.000 0.217 25 A C 2.391 180.074 177.584 0.165 0.000 1.186 25 A CA 2.161 54.283 52.037 0.142 0.000 0.624 25 A CB -1.179 17.831 19.000 0.017 0.000 0.822 25 A HN 0.420 nan 8.150 nan 0.000 0.444 26 A N -0.683 122.171 122.820 0.057 0.000 1.902 26 A HA -0.220 4.100 4.320 0.000 0.000 0.217 26 A C 2.080 179.670 177.584 0.011 0.000 1.181 26 A CA 1.631 53.686 52.037 0.030 0.000 0.623 26 A CB -0.644 18.347 19.000 -0.015 0.000 0.818 26 A HN 0.662 nan 8.150 nan 0.000 0.443 27 Q N -0.628 119.177 119.800 0.007 0.000 2.291 27 Q HA -0.003 4.337 4.340 0.000 0.000 0.206 27 Q C 1.531 177.511 176.000 -0.032 0.000 0.976 27 Q CA 0.858 56.655 55.803 -0.010 0.000 0.875 27 Q CB -0.252 28.483 28.738 -0.005 0.000 0.927 27 Q HN 0.657 nan 8.270 nan 0.000 0.450 28 L N -1.074 120.130 121.223 -0.032 0.000 2.591 28 L HA 0.121 4.461 4.340 0.000 0.000 0.228 28 L C 1.161 177.895 176.870 -0.228 0.000 1.133 28 L CA 0.461 55.234 54.840 -0.111 0.000 0.880 28 L CB 0.165 42.177 42.059 -0.078 0.000 1.033 28 L HN 0.419 nan 8.230 nan 0.000 0.450 29 G N -0.785 107.930 108.800 -0.142 0.000 2.176 29 G HA2 -0.271 3.690 3.960 0.000 0.000 0.232 29 G HA3 -0.271 3.690 3.960 0.000 0.000 0.232 29 G C 0.118 174.940 174.900 -0.130 0.000 0.986 29 G CA -0.580 44.425 45.100 -0.158 0.000 0.643 29 G HN 0.096 nan 8.290 nan 0.000 0.522 30 F N 1.318 121.240 119.950 -0.046 0.000 2.418 30 F HA 0.464 4.991 4.527 0.000 0.000 0.341 30 F C 1.097 176.865 175.800 -0.052 0.000 1.120 30 F CA -0.313 57.657 58.000 -0.049 0.000 1.232 30 F CB 0.984 39.946 39.000 -0.063 0.000 1.175 30 F HN -0.014 nan 8.300 nan 0.000 0.569 31 K N 2.420 122.926 120.400 0.178 0.000 2.292 31 K HA 0.209 4.529 4.320 0.000 0.000 0.290 31 K C -0.893 175.725 176.600 0.031 0.000 1.083 31 K CA -0.018 56.310 56.287 0.067 0.000 0.918 31 K CB 0.037 32.566 32.500 0.049 0.000 1.089 31 K HN 0.664 nan 8.250 nan 0.000 0.473 32 T N 3.134 117.682 114.554 -0.010 0.000 2.797 32 T HA 0.338 4.688 4.350 0.000 0.000 0.279 32 T C -0.717 173.917 174.700 -0.110 0.000 0.991 32 T CA -0.661 61.397 62.100 -0.070 0.000 0.979 32 T CB 1.580 70.394 68.868 -0.089 0.000 0.943 32 T HN 0.236 nan 8.240 nan 0.000 0.444 33 V N 2.191 122.041 119.914 -0.106 0.000 2.604 33 V HA 0.590 4.710 4.120 0.000 0.000 0.305 33 V C -0.349 175.681 176.094 -0.106 0.000 1.043 33 V CA -0.842 61.402 62.300 -0.094 0.000 0.888 33 V CB 1.863 33.659 31.823 -0.044 0.000 0.995 33 V HN 1.087 nan 8.190 nan 0.000 0.429 34 C N 6.838 126.079 119.300 -0.098 0.000 2.364 34 C HA 0.696 5.156 4.460 0.000 0.000 0.324 34 C C -0.459 174.594 174.990 0.106 0.000 1.234 34 C CA -0.516 58.481 59.018 -0.036 0.000 1.417 34 C CB -0.413 27.247 27.740 -0.133 0.000 2.101 34 C HN 0.808 nan 8.230 nan 0.000 0.466 35 I N 4.791 125.417 120.570 0.093 0.000 2.359 35 I HA 0.527 4.697 4.170 0.000 0.000 0.294 35 I C -0.356 175.832 176.117 0.117 0.000 0.987 35 I CA 0.114 61.485 61.300 0.118 0.000 1.225 35 I CB 1.550 39.585 38.000 0.058 0.000 1.366 35 I HN 0.623 nan 8.210 nan 0.000 0.466 36 E N 5.496 125.796 120.200 0.167 0.000 2.263 36 E HA 0.246 4.596 4.350 0.000 0.000 0.268 36 E C -0.006 176.659 176.600 0.109 0.000 0.884 36 E CA -0.809 55.663 56.400 0.121 0.000 0.766 36 E CB 1.484 31.264 29.700 0.133 0.000 1.196 36 E HN 0.576 nan 8.360 nan 0.000 0.416 37 K N 2.485 122.909 120.400 0.041 0.000 2.228 37 K HA 0.148 4.468 4.320 0.000 0.000 0.202 37 K C 0.188 176.833 176.600 0.075 0.000 1.051 37 K CA 0.209 56.534 56.287 0.065 0.000 0.960 37 K CB -0.005 32.521 32.500 0.044 0.000 0.743 37 K HN 0.202 nan 8.250 nan 0.000 0.458 38 N N 2.009 120.739 118.700 0.049 0.000 2.445 38 N HA 0.020 4.760 4.740 0.000 0.000 0.264 38 N C 0.447 175.989 175.510 0.054 0.000 1.227 38 N CA -0.234 52.839 53.050 0.037 0.000 0.963 38 N CB 0.863 39.352 38.487 0.004 0.000 1.188 38 N HN 0.186 nan 8.380 nan 0.000 0.491 39 E N -0.695 119.529 120.200 0.039 0.000 2.338 39 E HA -0.063 4.287 4.350 0.000 0.000 0.197 39 E C 0.172 176.798 176.600 0.044 0.000 1.007 39 E CA 0.798 57.225 56.400 0.044 0.000 0.849 39 E CB -0.005 29.710 29.700 0.026 0.000 0.774 39 E HN 0.701 nan 8.360 nan 0.000 0.506 40 T N -1.756 112.805 114.554 0.012 0.000 2.907 40 T HA 0.602 4.952 4.350 0.000 0.000 0.290 40 T C -0.097 174.562 174.700 -0.068 0.000 1.066 40 T CA -0.947 61.138 62.100 -0.026 0.000 1.012 40 T CB 1.626 70.462 68.868 -0.054 0.000 1.184 40 T HN -0.114 nan 8.240 nan 0.000 0.522 41 L N 0.277 121.404 121.223 -0.159 0.000 2.416 41 L HA 0.677 5.017 4.340 0.000 0.000 0.263 41 L C 1.655 178.378 176.870 -0.245 0.000 1.065 41 L CA -0.115 54.578 54.840 -0.245 0.000 0.798 41 L CB 0.808 42.587 42.059 -0.466 0.000 1.267 41 L HN 1.166 nan 8.230 nan 0.000 0.467 42 G N -0.660 107.991 108.800 -0.248 0.000 2.218 42 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 42 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 42 G C 0.631 175.494 174.900 -0.063 0.000 0.994 42 G CA -0.072 44.900 45.100 -0.213 0.000 0.637 42 G HN 1.418 nan 8.290 nan 0.000 0.505 43 G N -0.729 108.044 108.800 -0.045 0.000 2.575 43 G HA2 -0.097 3.863 3.960 0.000 0.000 0.267 43 G HA3 -0.097 3.863 3.960 0.000 0.000 0.267 43 G C 1.071 175.957 174.900 -0.024 0.000 1.264 43 G CA 1.354 46.444 45.100 -0.017 0.000 0.935 43 G HN 1.311 nan 8.290 nan 0.000 0.568 44 T N -0.398 114.147 114.554 -0.014 0.000 2.622 44 T HA -0.239 4.111 4.350 0.000 0.000 0.266 44 T C 2.482 177.176 174.700 -0.010 0.000 1.047 44 T CA 2.757 64.848 62.100 -0.015 0.000 1.159 44 T CB -0.826 68.038 68.868 -0.007 0.000 0.863 44 T HN 1.061 nan 8.240 nan 0.000 0.422 45 c N 1.271 119.872 118.600 0.001 0.000 2.367 45 c HA -0.120 4.450 4.570 0.000 0.000 0.276 45 c C 2.605 176.684 174.090 -0.019 0.000 1.195 45 c CA 1.253 57.582 56.329 0.001 0.000 1.756 45 c CB -1.382 41.141 42.510 0.022 0.000 2.046 45 c HN 0.534 nan 8.230 nan 0.000 0.453 46 L N 1.727 122.933 121.223 -0.029 0.000 2.072 46 L HA 0.018 4.358 4.340 0.000 0.000 0.205 46 L C 2.189 179.027 176.870 -0.053 0.000 1.079 46 L CA 2.096 56.903 54.840 -0.055 0.000 0.752 46 L CB -1.203 40.800 42.059 -0.095 0.000 0.906 46 L HN 0.441 nan 8.230 nan 0.000 0.436 47 N N -0.368 118.303 118.700 -0.048 0.000 2.220 47 N HA -0.005 4.735 4.740 0.000 0.000 0.182 47 N C 1.137 176.631 175.510 -0.026 0.000 1.023 47 N CA 1.787 54.812 53.050 -0.041 0.000 0.856 47 N CB 0.271 38.732 38.487 -0.043 0.000 0.997 47 N HN 0.418 nan 8.380 nan 0.000 0.429 48 V N -3.183 116.719 119.914 -0.021 0.000 3.017 48 V HA 0.669 4.790 4.120 0.000 0.000 0.354 48 V C 0.523 176.617 176.094 -0.000 0.000 1.389 48 V CA -0.183 62.112 62.300 -0.008 0.000 1.163 48 V CB 0.532 32.350 31.823 -0.008 0.000 1.178 48 V HN 0.160 nan 8.190 nan 0.000 0.547 49 G N -0.281 108.515 108.800 -0.007 0.000 3.324 49 G HA2 0.182 4.142 3.960 0.000 0.000 0.188 49 G HA3 0.182 4.142 3.960 0.000 0.000 0.188 49 G C 0.947 175.836 174.900 -0.017 0.000 1.384 49 G CA 0.675 45.775 45.100 -0.001 0.000 0.841 49 G HN 0.249 nan 8.290 nan 0.000 0.758 50 c N 1.211 119.796 118.600 -0.025 0.000 2.363 50 c HA -0.118 4.452 4.570 0.000 0.000 0.274 50 c C 2.797 176.822 174.090 -0.108 0.000 1.183 50 c CA 0.794 57.082 56.329 -0.068 0.000 1.771 50 c CB -1.317 41.156 42.510 -0.061 0.000 2.059 50 c HN 0.419 nan 8.230 nan 0.000 0.455 51 I N 1.910 122.432 120.570 -0.080 0.000 2.113 51 I HA -0.080 4.090 4.170 0.000 0.000 0.238 51 I C -0.079 175.995 176.117 -0.072 0.000 1.070 51 I CA 1.712 62.963 61.300 -0.082 0.000 1.332 51 I CB -2.891 35.071 38.000 -0.063 0.000 1.044 51 I HN 0.195 nan 8.210 nan 0.000 0.402 52 P HA -0.114 nan 4.420 nan 0.000 0.215 52 P C 2.074 179.347 177.300 -0.046 0.000 1.157 52 P CA 2.218 65.296 63.100 -0.038 0.000 0.868 52 P CB -0.125 31.564 31.700 -0.019 0.000 0.788 53 S N -0.501 115.173 115.700 -0.043 0.000 2.356 53 S HA -0.163 4.307 4.470 0.000 0.000 0.223 53 S C 1.930 176.485 174.600 -0.074 0.000 1.032 53 S CA 1.297 59.471 58.200 -0.043 0.000 1.005 53 S CB -1.061 62.132 63.200 -0.010 0.000 0.867 53 S HN -0.024 nan 8.310 nan 0.000 0.449 54 K N 2.024 122.349 120.400 -0.125 0.000 2.147 54 K HA 0.237 4.557 4.320 0.000 0.000 0.205 54 K C 2.308 178.854 176.600 -0.089 0.000 1.049 54 K CA 1.132 57.319 56.287 -0.166 0.000 0.936 54 K CB -0.851 31.463 32.500 -0.311 0.000 0.722 54 K HN 0.501 nan 8.250 nan 0.000 0.446 55 A N 0.484 123.261 122.820 -0.072 0.000 1.873 55 A HA -0.112 4.208 4.320 0.000 0.000 0.215 55 A C 2.079 179.636 177.584 -0.044 0.000 1.186 55 A CA 1.256 53.268 52.037 -0.041 0.000 0.616 55 A CB -0.634 18.343 19.000 -0.038 0.000 0.823 55 A HN 0.201 nan 8.150 nan 0.000 0.442 56 L N -0.735 120.440 121.223 -0.079 0.000 2.083 56 L HA -0.162 4.178 4.340 0.000 0.000 0.209 56 L C 2.562 179.359 176.870 -0.121 0.000 1.083 56 L CA 0.908 55.667 54.840 -0.135 0.000 0.752 56 L CB -0.522 41.412 42.059 -0.208 0.000 0.899 56 L HN 0.370 nan 8.230 nan 0.000 0.433 57 L N -0.390 120.786 121.223 -0.078 0.000 2.046 57 L HA -0.239 4.101 4.340 0.000 0.000 0.208 57 L C 2.449 179.314 176.870 -0.009 0.000 1.077 57 L CA 1.453 56.272 54.840 -0.034 0.000 0.747 57 L CB -0.613 41.455 42.059 0.015 0.000 0.896 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 N N -0.066 118.632 118.700 -0.003 0.000 2.084 58 N HA -0.193 4.547 4.740 0.000 0.000 0.190 58 N C 1.573 177.120 175.510 0.061 0.000 1.030 58 N CA 1.325 54.382 53.050 0.012 0.000 0.849 58 N CB 0.084 38.615 38.487 0.073 0.000 1.012 58 N HN 0.347 nan 8.380 nan 0.000 0.423 59 N N 0.701 119.454 118.700 0.088 0.000 2.142 59 N HA -0.127 4.613 4.740 0.000 0.000 0.186 59 N C 1.963 177.527 175.510 0.089 0.000 1.023 59 N CA 1.470 54.599 53.050 0.131 0.000 0.852 59 N CB -0.601 37.911 38.487 0.041 0.000 0.998 59 N HN 0.372 nan 8.380 nan 0.000 0.424 60 S N 0.349 116.047 115.700 -0.002 0.000 2.402 60 S HA -0.177 4.293 4.470 0.000 0.000 0.229 60 S C 1.856 176.498 174.600 0.070 0.000 1.021 60 S CA 0.860 59.060 58.200 -0.000 0.000 0.974 60 S CB -0.721 62.407 63.200 -0.121 0.000 0.800 60 S HN 0.484 nan 8.310 nan 0.000 0.484 61 H N -0.171 118.847 119.070 -0.088 0.000 2.357 61 H HA -0.111 4.445 4.556 0.000 0.000 0.301 61 H C 1.742 176.972 175.328 -0.165 0.000 1.082 61 H CA 1.745 57.687 56.048 -0.178 0.000 1.342 61 H CB -0.294 29.268 29.762 -0.333 0.000 1.389 61 H HN 0.484 nan 8.280 nan 0.000 0.511 62 Y N -0.082 120.074 120.300 -0.239 0.000 2.224 62 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 62 Y C 2.656 178.392 175.900 -0.273 0.000 1.146 62 Y CA 1.349 59.262 58.100 -0.312 0.000 1.182 62 Y CB -1.081 37.313 38.460 -0.110 0.000 0.983 62 Y HN 0.311 nan 8.280 nan 0.000 0.524 63 Y N 0.076 120.338 120.300 -0.063 0.000 2.097 63 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 63 Y C 2.778 178.606 175.900 -0.119 0.000 1.152 63 Y CA 2.307 60.355 58.100 -0.088 0.000 1.136 63 Y CB -1.003 37.415 38.460 -0.070 0.000 0.975 63 Y HN 0.288 nan 8.280 nan 0.000 0.498 64 H N -0.513 118.388 119.070 -0.283 0.000 2.421 64 H HA -0.150 4.406 4.556 0.000 0.000 0.298 64 H C 2.002 177.108 175.328 -0.370 0.000 1.087 64 H CA 2.213 58.061 56.048 -0.334 0.000 1.330 64 H CB -0.206 29.473 29.762 -0.138 0.000 1.388 64 H HN 0.413 nan 8.280 nan 0.000 0.526 65 M N -0.732 118.589 119.600 -0.465 0.000 2.175 65 M HA -0.056 4.424 4.480 0.000 0.000 0.264 65 M C 2.530 178.317 176.300 -0.855 0.000 1.063 65 M CA 1.350 56.290 55.300 -0.600 0.000 1.119 65 M CB 0.032 32.239 32.600 -0.656 0.000 1.377 65 M HN 0.487 nan 8.290 nan 0.000 0.415 66 A N -1.074 121.192 122.820 -0.925 0.000 1.903 66 A HA -0.149 4.171 4.320 0.000 0.000 0.213 66 A C 1.979 179.323 177.584 -0.401 0.000 1.185 66 A CA 1.139 52.725 52.037 -0.751 0.000 0.628 66 A CB -0.870 17.816 19.000 -0.524 0.000 0.830 66 A HN 0.502 nan 8.150 nan 0.000 0.446 67 H N 0.151 118.858 119.070 -0.606 0.000 2.547 67 H HA 0.118 4.674 4.556 0.000 0.000 0.272 67 H C 1.083 176.156 175.328 -0.425 0.000 0.989 67 H CA 1.098 56.822 56.048 -0.539 0.000 1.214 67 H CB -0.136 29.080 29.762 -0.910 0.000 1.389 67 H HN 0.421 nan 8.280 nan 0.000 0.577 68 G N -0.697 107.886 108.800 -0.362 0.000 2.736 68 G HA2 0.118 4.078 3.960 0.000 0.000 0.229 68 G HA3 0.118 4.078 3.960 0.000 0.000 0.229 68 G C 0.935 175.702 174.900 -0.221 0.000 1.380 68 G CA 0.299 45.199 45.100 -0.334 0.000 1.040 68 G HN 0.316 nan 8.290 nan 0.000 0.568 69 T N -2.552 111.912 114.554 -0.150 0.000 3.100 69 T HA 0.048 4.398 4.350 0.000 0.000 0.253 69 T C 1.391 176.085 174.700 -0.010 0.000 1.118 69 T CA 1.189 63.251 62.100 -0.063 0.000 1.058 69 T CB 0.126 68.977 68.868 -0.028 0.000 0.953 69 T HN 0.438 nan 8.240 nan 0.000 0.515 70 D N 0.674 121.061 120.400 -0.021 0.000 2.087 70 D HA -0.140 4.500 4.640 0.000 0.000 0.192 70 D C 1.508 177.944 176.300 0.227 0.000 0.993 70 D CA 1.187 55.238 54.000 0.086 0.000 0.828 70 D CB -0.106 40.739 40.800 0.075 0.000 0.968 70 D HN 0.302 nan 8.370 nan 0.000 0.448 71 F N 1.523 121.436 119.950 -0.062 0.000 2.095 71 F HA -0.098 4.429 4.527 0.000 0.000 0.298 71 F C 2.663 178.439 175.800 -0.042 0.000 1.104 71 F CA 0.876 58.848 58.000 -0.047 0.000 1.232 71 F CB -1.325 37.640 39.000 -0.058 0.000 0.987 71 F HN -0.003 nan 8.300 nan 0.000 0.475 72 A N -0.110 122.798 122.820 0.146 0.000 1.948 72 A HA -0.234 4.086 4.320 0.000 0.000 0.220 72 A C 2.352 179.957 177.584 0.035 0.000 1.177 72 A CA 2.297 54.367 52.037 0.055 0.000 0.636 72 A CB -1.230 17.780 19.000 0.017 0.000 0.815 72 A HN 0.432 nan 8.150 nan 0.000 0.449 73 S N -0.700 115.028 115.700 0.047 0.000 2.507 73 S HA -0.075 4.395 4.470 0.000 0.000 0.235 73 S C 1.658 176.273 174.600 0.025 0.000 0.988 73 S CA 1.046 59.267 58.200 0.035 0.000 0.944 73 S CB -0.301 62.926 63.200 0.045 0.000 0.762 73 S HN 0.638 nan 8.310 nan 0.000 0.526 74 R N 0.239 120.749 120.500 0.016 0.000 2.312 74 R HA 0.322 4.662 4.340 0.000 0.000 0.205 74 R C 1.324 177.593 176.300 -0.053 0.000 0.904 74 R CA 0.444 56.529 56.100 -0.026 0.000 1.052 74 R CB 0.255 30.513 30.300 -0.070 0.000 1.014 74 R HN 0.546 nan 8.270 nan 0.000 0.503 75 G N 1.358 110.134 108.800 -0.039 0.000 2.138 75 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 75 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 75 G C 0.025 174.888 174.900 -0.062 0.000 0.998 75 G CA -0.567 44.507 45.100 -0.043 0.000 0.668 75 G HN 0.195 nan 8.290 nan 0.000 0.516 76 I N 1.793 122.319 120.570 -0.073 0.000 2.361 76 I HA 0.293 4.463 4.170 0.000 0.000 0.282 76 I C 0.173 176.298 176.117 0.014 0.000 1.075 76 I CA -0.426 60.825 61.300 -0.082 0.000 1.205 76 I CB 0.834 38.675 38.000 -0.264 0.000 1.406 76 I HN 0.095 nan 8.210 nan 0.000 0.481 77 E N 5.678 125.880 120.200 0.003 0.000 2.229 77 E HA 0.410 4.760 4.350 0.000 0.000 0.283 77 E C -0.661 175.950 176.600 0.018 0.000 1.030 77 E CA -0.591 55.816 56.400 0.011 0.000 0.836 77 E CB 1.497 31.195 29.700 -0.003 0.000 1.068 77 E HN 0.348 nan 8.360 nan 0.000 0.401 78 M N 1.993 121.605 119.600 0.019 0.000 2.364 78 M HA 0.117 4.597 4.480 0.000 0.000 0.334 78 M C 0.898 177.192 176.300 -0.010 0.000 1.107 78 M CA -0.093 55.215 55.300 0.013 0.000 0.988 78 M CB 1.799 34.409 32.600 0.016 0.000 1.673 78 M HN 0.556 nan 8.290 nan 0.000 0.441 79 S N 1.842 117.540 115.700 -0.004 0.000 2.404 79 S HA 0.053 4.523 4.470 0.000 0.000 0.216 79 S C 0.197 174.785 174.600 -0.019 0.000 1.039 79 S CA 0.812 59.006 58.200 -0.009 0.000 1.062 79 S CB -0.170 63.029 63.200 -0.001 0.000 1.046 79 S HN 0.691 nan 8.310 nan 0.000 0.415 80 E N 0.647 120.841 120.200 -0.009 0.000 2.260 80 E HA 0.525 4.875 4.350 0.000 0.000 0.266 80 E C -1.735 174.874 176.600 0.015 0.000 0.887 80 E CA -0.475 55.918 56.400 -0.011 0.000 0.777 80 E CB 2.250 31.953 29.700 0.005 0.000 1.205 80 E HN 0.233 nan 8.360 nan 0.000 0.414 81 V N 4.970 124.887 119.914 0.005 0.000 2.385 81 V HA 0.378 4.498 4.120 0.000 0.000 0.269 81 V C 0.360 176.586 176.094 0.221 0.000 1.043 81 V CA -0.383 61.964 62.300 0.079 0.000 0.906 81 V CB 0.446 32.267 31.823 -0.002 0.000 0.995 81 V HN 0.394 nan 8.190 nan 0.000 0.467 82 R N 4.447 125.076 120.500 0.216 0.000 2.740 82 R HA 0.686 5.026 4.340 0.000 0.000 0.282 82 R C -1.215 175.206 176.300 0.201 0.000 0.969 82 R CA -1.095 55.136 56.100 0.217 0.000 0.918 82 R CB 2.269 32.637 30.300 0.113 0.000 1.175 82 R HN 0.502 nan 8.270 nan 0.000 0.464 83 L N 2.223 123.498 121.223 0.087 0.000 2.257 83 L HA 0.294 4.634 4.340 0.000 0.000 0.290 83 L C -0.469 176.353 176.870 -0.080 0.000 1.044 83 L CA -0.175 54.583 54.840 -0.138 0.000 0.810 83 L CB 0.769 42.572 42.059 -0.426 0.000 1.193 83 L HN 0.542 nan 8.230 nan 0.000 0.425 84 N N 4.750 123.412 118.700 -0.063 0.000 2.678 84 N HA 0.035 4.775 4.740 0.000 0.000 0.231 84 N C 0.776 176.253 175.510 -0.055 0.000 1.038 84 N CA -0.272 52.756 53.050 -0.037 0.000 0.932 84 N CB 0.644 39.122 38.487 -0.014 0.000 1.176 84 N HN 0.793 nan 8.380 nan 0.000 0.511 85 L N 3.591 124.782 121.223 -0.054 0.000 2.079 85 L HA -0.094 4.246 4.340 0.000 0.000 0.210 85 L C 1.092 177.955 176.870 -0.011 0.000 1.081 85 L CA 1.938 56.756 54.840 -0.035 0.000 0.752 85 L CB -0.248 41.821 42.059 0.016 0.000 0.896 85 L HN 0.443 nan 8.230 nan 0.000 0.433 86 D N -0.972 119.425 120.400 -0.005 0.000 2.144 86 D HA -0.217 4.423 4.640 0.000 0.000 0.199 86 D C 2.132 178.428 176.300 -0.007 0.000 0.984 86 D CA 1.353 55.352 54.000 -0.000 0.000 0.834 86 D CB -0.009 40.791 40.800 -0.001 0.000 0.955 86 D HN 0.288 nan 8.370 nan 0.000 0.465 87 K N 0.028 120.420 120.400 -0.013 0.000 2.062 87 K HA -0.050 4.270 4.320 0.000 0.000 0.205 87 K C 2.027 178.616 176.600 -0.019 0.000 1.051 87 K CA 0.652 56.931 56.287 -0.014 0.000 0.941 87 K CB -0.025 32.468 32.500 -0.012 0.000 0.719 87 K HN 0.083 nan 8.250 nan 0.000 0.440 88 M N -0.054 119.526 119.600 -0.033 0.000 2.117 88 M HA -0.179 4.301 4.480 0.000 0.000 0.262 88 M C 1.685 177.963 176.300 -0.036 0.000 1.065 88 M CA 1.407 56.681 55.300 -0.044 0.000 1.114 88 M CB 0.076 32.624 32.600 -0.087 0.000 1.361 88 M HN 0.174 nan 8.290 nan 0.000 0.408 89 M N -0.172 119.414 119.600 -0.023 0.000 2.296 89 M HA -0.165 4.315 4.480 0.000 0.000 0.265 89 M C 1.959 178.255 176.300 -0.007 0.000 1.064 89 M CA 1.424 56.720 55.300 -0.006 0.000 1.109 89 M CB -1.302 31.310 32.600 0.020 0.000 1.396 89 M HN 0.452 nan 8.290 nan 0.000 0.430 90 E N -0.170 120.024 120.200 -0.010 0.000 2.112 90 E HA -0.177 4.173 4.350 0.000 0.000 0.190 90 E C 1.929 178.521 176.600 -0.013 0.000 0.979 90 E CA 0.625 57.020 56.400 -0.010 0.000 0.814 90 E CB 0.086 29.781 29.700 -0.009 0.000 0.762 90 E HN 0.396 nan 8.360 nan 0.000 0.460 91 Q N 1.675 121.467 119.800 -0.014 0.000 2.124 91 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 91 Q C 2.074 178.065 176.000 -0.015 0.000 0.977 91 Q CA 1.500 57.296 55.803 -0.012 0.000 0.850 91 Q CB -0.177 28.556 28.738 -0.007 0.000 0.901 91 Q HN 0.199 nan 8.270 nan 0.000 0.429 92 K N -0.264 120.125 120.400 -0.018 0.000 2.002 92 K HA -0.089 4.231 4.320 0.000 0.000 0.209 92 K C 2.158 178.745 176.600 -0.022 0.000 1.048 92 K CA 1.617 57.891 56.287 -0.023 0.000 0.930 92 K CB -0.053 32.432 32.500 -0.026 0.000 0.714 92 K HN 0.072 nan 8.250 nan 0.000 0.438 93 S N 0.413 116.102 115.700 -0.017 0.000 2.370 93 S HA -0.126 4.344 4.470 0.000 0.000 0.226 93 S C 1.904 176.491 174.600 -0.022 0.000 1.033 93 S CA 1.937 60.127 58.200 -0.018 0.000 1.011 93 S CB -0.430 62.763 63.200 -0.012 0.000 0.852 93 S HN 0.476 nan 8.310 nan 0.000 0.457 94 T N 2.119 116.661 114.554 -0.021 0.000 2.821 94 T HA 0.010 4.360 4.350 0.000 0.000 0.267 94 T C 2.131 176.814 174.700 -0.028 0.000 1.046 94 T CA 1.135 63.221 62.100 -0.023 0.000 1.139 94 T CB -0.431 68.426 68.868 -0.019 0.000 0.871 94 T HN 0.463 nan 8.240 nan 0.000 0.454 95 A N 0.990 123.793 122.820 -0.027 0.000 1.873 95 A HA -0.033 4.287 4.320 0.000 0.000 0.215 95 A C 2.573 180.132 177.584 -0.042 0.000 1.186 95 A CA 1.270 53.288 52.037 -0.031 0.000 0.616 95 A CB -1.035 17.948 19.000 -0.028 0.000 0.823 95 A HN 0.336 nan 8.150 nan 0.000 0.442 96 V N 0.338 120.227 119.914 -0.042 0.000 2.332 96 V HA -0.284 3.836 4.120 0.000 0.000 0.248 96 V C 2.559 178.618 176.094 -0.057 0.000 1.055 96 V CA 2.442 64.712 62.300 -0.051 0.000 1.038 96 V CB -0.645 31.152 31.823 -0.043 0.000 0.651 96 V HN 0.681 nan 8.190 nan 0.000 0.450 97 K N 0.097 120.469 120.400 -0.047 0.000 2.026 97 K HA -0.174 4.146 4.320 0.000 0.000 0.208 97 K C 2.225 178.791 176.600 -0.056 0.000 1.048 97 K CA 1.543 57.801 56.287 -0.048 0.000 0.929 97 K CB -0.335 32.144 32.500 -0.036 0.000 0.713 97 K HN 0.423 nan 8.250 nan 0.000 0.439 98 A N 1.289 124.078 122.820 -0.052 0.000 1.902 98 A HA -0.139 4.181 4.320 0.000 0.000 0.217 98 A C 2.116 179.657 177.584 -0.071 0.000 1.181 98 A CA 1.377 53.380 52.037 -0.055 0.000 0.623 98 A CB -0.634 18.339 19.000 -0.046 0.000 0.818 98 A HN 0.326 nan 8.150 nan 0.000 0.443 99 L N -0.024 121.152 121.223 -0.078 0.000 2.141 99 L HA -0.155 4.185 4.340 0.000 0.000 0.209 99 L C 2.979 179.756 176.870 -0.156 0.000 1.094 99 L CA 1.705 56.482 54.840 -0.105 0.000 0.763 99 L CB -0.857 41.143 42.059 -0.097 0.000 0.908 99 L HN 0.662 nan 8.230 nan 0.000 0.437 100 T N -3.254 111.214 114.554 -0.143 0.000 2.777 100 T HA -0.099 4.251 4.350 0.000 0.000 0.266 100 T C 1.943 176.541 174.700 -0.169 0.000 1.040 100 T CA 1.026 63.021 62.100 -0.176 0.000 1.141 100 T CB -0.916 67.876 68.868 -0.125 0.000 0.868 100 T HN 0.378 nan 8.240 nan 0.000 0.444 101 G N 1.069 109.802 108.800 -0.111 0.000 2.422 101 G HA2 0.147 4.107 3.960 0.000 0.000 0.218 101 G HA3 0.147 4.107 3.960 0.000 0.000 0.218 101 G C 1.685 176.541 174.900 -0.074 0.000 1.140 101 G CA 0.557 45.609 45.100 -0.079 0.000 0.775 101 G HN 0.649 nan 8.290 nan 0.000 0.545 102 G N 1.143 109.887 108.800 -0.095 0.000 2.418 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 102 G C 1.729 176.564 174.900 -0.110 0.000 1.158 102 G CA 0.782 45.843 45.100 -0.064 0.000 0.771 102 G HN 0.448 nan 8.290 nan 0.000 0.545 103 I N 1.216 121.616 120.570 -0.284 0.000 2.286 103 I HA -0.104 4.066 4.170 0.000 0.000 0.245 103 I C 3.287 179.115 176.117 -0.481 0.000 1.104 103 I CA 0.774 61.770 61.300 -0.506 0.000 1.397 103 I CB -0.243 37.242 38.000 -0.857 0.000 1.072 103 I HN 0.237 nan 8.210 nan 0.000 0.417 104 A N 0.417 123.041 122.820 -0.326 0.000 1.908 104 A HA -0.328 3.992 4.320 0.000 0.000 0.218 104 A C 2.205 179.791 177.584 0.005 0.000 1.181 104 A CA 2.294 54.232 52.037 -0.165 0.000 0.627 104 A CB -1.012 17.956 19.000 -0.053 0.000 0.818 104 A HN 0.515 nan 8.150 nan 0.000 0.445 105 H N -0.245 118.787 119.070 -0.062 0.000 2.389 105 H HA 0.044 4.600 4.556 0.000 0.000 0.299 105 H C 1.704 177.055 175.328 0.038 0.000 1.081 105 H CA 1.804 57.851 56.048 -0.003 0.000 1.345 105 H CB -0.248 29.503 29.762 -0.018 0.000 1.393 105 H HN 0.378 nan 8.280 nan 0.000 0.520 106 L N -1.037 120.154 121.223 -0.054 0.000 2.093 106 L HA -0.137 4.203 4.340 0.000 0.000 0.208 106 L C 1.982 178.936 176.870 0.140 0.000 1.085 106 L CA 0.509 55.341 54.840 -0.012 0.000 0.755 106 L CB -0.396 41.706 42.059 0.071 0.000 0.904 106 L HN 0.251 nan 8.230 nan 0.000 0.435 107 F N 0.760 120.681 119.950 -0.049 0.000 2.134 107 F HA -0.205 4.322 4.527 0.000 0.000 0.299 107 F C 2.603 178.379 175.800 -0.040 0.000 1.097 107 F CA 1.260 59.245 58.000 -0.024 0.000 1.264 107 F CB -0.711 38.278 39.000 -0.019 0.000 1.001 107 F HN 0.038 nan 8.300 nan 0.000 0.479 108 K N 0.381 120.864 120.400 0.139 0.000 2.002 108 K HA -0.254 4.066 4.320 0.000 0.000 0.209 108 K C 2.186 178.763 176.600 -0.038 0.000 1.048 108 K CA 1.696 58.006 56.287 0.040 0.000 0.930 108 K CB -0.411 32.103 32.500 0.025 0.000 0.714 108 K HN 0.254 nan 8.250 nan 0.000 0.438 109 Q N 0.220 119.925 119.800 -0.160 0.000 2.152 109 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 109 Q C 0.889 176.858 176.000 -0.052 0.000 0.985 109 Q CA 1.696 57.406 55.803 -0.155 0.000 0.863 109 Q CB 0.009 28.589 28.738 -0.263 0.000 0.904 109 Q HN 0.386 nan 8.270 nan 0.000 0.422 110 N N 0.033 118.727 118.700 -0.010 0.000 2.270 110 N HA 0.043 4.783 4.740 0.000 0.000 0.198 110 N C -0.651 174.853 175.510 -0.010 0.000 1.117 110 N CA 0.232 53.284 53.050 0.004 0.000 0.845 110 N CB 0.579 39.086 38.487 0.033 0.000 0.980 110 N HN 0.206 nan 8.380 nan 0.000 0.486 111 K N 0.050 120.444 120.400 -0.009 0.000 3.117 111 K HA -0.114 4.206 4.320 0.000 0.000 0.269 111 K C -0.661 175.907 176.600 -0.053 0.000 1.098 111 K CA 0.171 56.447 56.287 -0.018 0.000 0.785 111 K CB -1.933 30.558 32.500 -0.014 0.000 1.242 111 K HN -0.039 nan 8.250 nan 0.000 0.491 112 V N 1.546 121.398 119.914 -0.105 0.000 2.530 112 V HA 0.102 4.222 4.120 0.000 0.000 0.282 112 V C 0.910 176.899 176.094 -0.175 0.000 1.048 112 V CA -0.560 61.582 62.300 -0.263 0.000 0.997 112 V CB 1.640 33.019 31.823 -0.741 0.000 0.987 112 V HN 0.081 nan 8.190 nan 0.000 0.477 113 V N 5.200 125.039 119.914 -0.126 0.000 2.455 113 V HA 0.150 4.270 4.120 0.000 0.000 0.273 113 V C 0.062 176.164 176.094 0.013 0.000 1.045 113 V CA -0.362 61.920 62.300 -0.031 0.000 0.976 113 V CB 0.713 32.524 31.823 -0.020 0.000 0.993 113 V HN 0.907 nan 8.190 nan 0.000 0.475 114 H N 5.237 124.301 119.070 -0.009 0.000 2.594 114 H HA 0.510 5.066 4.556 0.000 0.000 0.304 114 H C -0.876 174.486 175.328 0.057 0.000 1.068 114 H CA -0.757 55.333 56.048 0.069 0.000 1.308 114 H CB 1.265 31.159 29.762 0.220 0.000 1.409 114 H HN 0.338 nan 8.280 nan 0.000 0.460 115 V N 6.291 126.307 119.914 0.171 0.000 2.347 115 V HA 0.114 4.234 4.120 0.000 0.000 0.280 115 V C 0.314 176.408 176.094 0.000 0.000 1.021 115 V CA -0.989 61.306 62.300 -0.009 0.000 0.847 115 V CB 0.769 32.613 31.823 0.035 0.000 0.990 115 V HN 0.779 nan 8.190 nan 0.000 0.444 116 N N 4.217 122.816 118.700 -0.168 0.000 2.402 116 N HA 0.595 5.335 4.740 0.000 0.000 0.252 116 N C -0.024 175.504 175.510 0.030 0.000 1.118 116 N CA 0.718 53.746 53.050 -0.036 0.000 0.945 116 N CB 0.977 39.398 38.487 -0.109 0.000 1.147 116 N HN 0.960 nan 8.380 nan 0.000 0.495 117 G N 1.869 110.717 108.800 0.080 0.000 2.368 117 G HA2 0.150 4.110 3.960 0.000 0.000 0.293 117 G HA3 0.150 4.110 3.960 0.000 0.000 0.293 117 G C -2.189 172.786 174.900 0.125 0.000 1.467 117 G CA -0.861 44.299 45.100 0.101 0.000 0.804 117 G HN 0.320 nan 8.290 nan 0.000 0.535 118 Y N 1.536 121.873 120.300 0.062 0.000 2.452 118 Y HA 0.515 5.065 4.550 0.000 0.000 0.348 118 Y C 0.927 176.865 175.900 0.064 0.000 0.985 118 Y CA 0.311 58.456 58.100 0.075 0.000 1.214 118 Y CB 0.824 39.328 38.460 0.073 0.000 1.136 118 Y HN 0.689 nan 8.280 nan 0.000 0.523 119 G N 5.843 114.629 108.800 -0.023 0.000 2.403 119 G HA2 0.345 4.305 3.960 0.000 0.000 0.259 119 G HA3 0.345 4.305 3.960 0.000 0.000 0.259 119 G C -1.221 173.748 174.900 0.115 0.000 1.244 119 G CA -0.657 44.472 45.100 0.048 0.000 0.849 119 G HN 0.632 nan 8.290 nan 0.000 0.532 120 K N 2.587 123.058 120.400 0.118 0.000 2.535 120 K HA 0.336 4.656 4.320 0.000 0.000 0.250 120 K C -0.477 176.159 176.600 0.060 0.000 0.948 120 K CA -0.837 55.516 56.287 0.109 0.000 0.796 120 K CB 1.507 34.084 32.500 0.129 0.000 1.216 120 K HN 0.411 nan 8.250 nan 0.000 0.432 121 I N 4.706 125.301 120.570 0.042 0.000 2.494 121 I HA -0.006 4.164 4.170 0.000 0.000 0.289 121 I C 1.204 177.336 176.117 0.024 0.000 1.106 121 I CA 0.130 61.446 61.300 0.028 0.000 1.369 121 I CB 0.873 38.884 38.000 0.019 0.000 1.410 121 I HN 0.753 nan 8.210 nan 0.000 0.523 122 T N 1.128 115.696 114.554 0.023 0.000 3.069 122 T HA 0.376 4.726 4.350 0.000 0.000 0.252 122 T C 0.590 175.298 174.700 0.012 0.000 1.053 122 T CA -0.170 61.941 62.100 0.018 0.000 0.964 122 T CB 0.484 69.364 68.868 0.020 0.000 1.005 122 T HN 0.712 nan 8.240 nan 0.000 0.532 123 G N 0.077 108.884 108.800 0.012 0.000 2.632 123 G HA2 0.406 4.366 3.960 0.000 0.000 0.292 123 G HA3 0.406 4.366 3.960 0.000 0.000 0.292 123 G C -0.024 174.881 174.900 0.008 0.000 1.465 123 G CA -0.897 44.208 45.100 0.008 0.000 0.824 123 G HN -0.077 nan 8.290 nan 0.000 0.509 124 K N -0.523 119.880 120.400 0.005 0.000 2.218 124 K HA -0.121 4.199 4.320 0.000 0.000 0.205 124 K C 0.744 177.350 176.600 0.009 0.000 1.046 124 K CA 1.620 57.910 56.287 0.005 0.000 0.933 124 K CB 0.034 32.535 32.500 0.002 0.000 0.728 124 K HN 0.412 nan 8.250 nan 0.000 0.454 125 N N -0.031 118.675 118.700 0.010 0.000 2.365 125 N HA 0.047 4.787 4.740 0.000 0.000 0.257 125 N C -1.193 174.323 175.510 0.009 0.000 1.287 125 N CA -0.110 52.946 53.050 0.011 0.000 0.882 125 N CB 1.111 39.605 38.487 0.011 0.000 1.250 125 N HN 0.041 nan 8.380 nan 0.000 0.507 126 Q N 0.857 120.663 119.800 0.010 0.000 2.271 126 Q HA 0.485 4.825 4.340 0.000 0.000 0.268 126 Q C -1.856 174.153 176.000 0.015 0.000 1.021 126 Q CA -0.583 55.227 55.803 0.012 0.000 0.802 126 Q CB 2.004 30.749 28.738 0.012 0.000 1.282 126 Q HN -0.061 nan 8.270 nan 0.000 0.431 127 V N 2.817 122.741 119.914 0.016 0.000 2.448 127 V HA 0.491 4.611 4.120 0.000 0.000 0.295 127 V C -0.502 175.609 176.094 0.028 0.000 1.025 127 V CA -0.452 61.861 62.300 0.023 0.000 0.859 127 V CB 2.071 33.905 31.823 0.019 0.000 0.988 127 V HN 0.825 nan 8.190 nan 0.000 0.431 128 T N 4.576 119.153 114.554 0.039 0.000 2.756 128 T HA 0.636 4.986 4.350 0.000 0.000 0.290 128 T C 0.078 174.817 174.700 0.065 0.000 0.985 128 T CA -0.216 61.910 62.100 0.044 0.000 0.955 128 T CB 1.313 70.206 68.868 0.041 0.000 0.930 128 T HN 0.868 nan 8.240 nan 0.000 0.451 129 A N 3.287 126.142 122.820 0.060 0.000 2.274 129 A HA 0.629 4.949 4.320 0.000 0.000 0.309 129 A C 0.404 178.036 177.584 0.081 0.000 1.226 129 A CA -0.600 51.484 52.037 0.079 0.000 0.853 129 A CB 0.328 19.364 19.000 0.060 0.000 1.146 129 A HN 0.674 nan 8.150 nan 0.000 0.518 130 T N 4.330 118.954 114.554 0.117 0.000 2.770 130 T HA 0.271 4.621 4.350 0.000 0.000 0.297 130 T C 0.222 174.981 174.700 0.098 0.000 0.997 130 T CA -0.442 61.713 62.100 0.091 0.000 0.949 130 T CB 0.455 69.371 68.868 0.080 0.000 0.941 130 T HN 0.666 nan 8.240 nan 0.000 0.457 131 K N 1.480 121.918 120.400 0.062 0.000 2.187 131 K HA 0.358 4.678 4.320 0.000 0.000 0.247 131 K C 1.665 178.296 176.600 0.052 0.000 1.019 131 K CA -0.391 55.928 56.287 0.053 0.000 0.893 131 K CB 0.378 32.895 32.500 0.028 0.000 1.025 131 K HN 0.560 nan 8.250 nan 0.000 0.500 132 A N 1.701 124.550 122.820 0.048 0.000 1.948 132 A HA -0.213 4.107 4.320 0.000 0.000 0.220 132 A C 1.453 179.054 177.584 0.027 0.000 1.177 132 A CA 2.310 54.372 52.037 0.042 0.000 0.636 132 A CB -0.633 18.389 19.000 0.036 0.000 0.815 132 A HN 0.875 nan 8.150 nan 0.000 0.449 133 D N -2.501 117.912 120.400 0.021 0.000 2.349 133 D HA 0.289 4.929 4.640 0.000 0.000 0.224 133 D C 1.163 177.470 176.300 0.012 0.000 1.029 133 D CA 1.026 55.034 54.000 0.014 0.000 0.879 133 D CB -0.499 40.308 40.800 0.010 0.000 0.906 133 D HN 0.841 nan 8.370 nan 0.000 0.528 134 G N -0.852 107.957 108.800 0.016 0.000 2.195 134 G HA2 -0.168 3.792 3.960 0.000 0.000 0.246 134 G HA3 -0.168 3.792 3.960 0.000 0.000 0.246 134 G C 0.664 175.573 174.900 0.015 0.000 0.984 134 G CA -0.035 45.072 45.100 0.013 0.000 0.633 134 G HN 0.790 nan 8.290 nan 0.000 0.525 135 G N 0.571 109.380 108.800 0.015 0.000 2.442 135 G HA2 0.607 4.567 3.960 0.000 0.000 0.249 135 G HA3 0.607 4.567 3.960 0.000 0.000 0.249 135 G C 0.394 175.306 174.900 0.020 0.000 1.263 135 G CA 1.060 46.168 45.100 0.014 0.000 0.846 135 G HN 1.317 nan 8.290 nan 0.000 0.555 136 T N -0.887 113.678 114.554 0.019 0.000 2.888 136 T HA 0.603 4.953 4.350 0.000 0.000 0.284 136 T C -0.441 174.270 174.700 0.020 0.000 1.017 136 T CA -0.845 61.270 62.100 0.024 0.000 1.022 136 T CB 2.173 71.055 68.868 0.023 0.000 1.013 136 T HN 0.508 nan 8.240 nan 0.000 0.465 137 Q N 1.820 121.634 119.800 0.023 0.000 2.320 137 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 137 Q C -1.618 174.394 176.000 0.020 0.000 1.023 137 Q CA -0.640 55.173 55.803 0.018 0.000 0.744 137 Q CB 1.440 30.186 28.738 0.014 0.000 1.246 137 Q HN 0.706 nan 8.270 nan 0.000 0.462 138 V N 5.657 125.580 119.914 0.016 0.000 2.509 138 V HA 0.499 4.619 4.120 0.000 0.000 0.284 138 V C -0.195 175.907 176.094 0.012 0.000 1.047 138 V CA -0.385 61.924 62.300 0.016 0.000 0.952 138 V CB 1.125 32.956 31.823 0.013 0.000 0.988 138 V HN 0.740 nan 8.190 nan 0.000 0.469 139 I N 3.971 124.549 120.570 0.012 0.000 2.447 139 I HA 0.387 4.557 4.170 0.000 0.000 0.287 139 I C -0.484 175.637 176.117 0.006 0.000 1.023 139 I CA -0.203 61.102 61.300 0.007 0.000 1.083 139 I CB 1.812 39.815 38.000 0.005 0.000 1.245 139 I HN 0.487 nan 8.210 nan 0.000 0.434 140 D N 4.679 125.082 120.400 0.005 0.000 2.329 140 D HA 0.330 4.970 4.640 0.000 0.000 0.232 140 D C -0.336 175.965 176.300 0.002 0.000 1.088 140 D CA 0.024 54.028 54.000 0.006 0.000 0.835 140 D CB 2.230 43.034 40.800 0.007 0.000 1.078 140 D HN 0.392 nan 8.370 nan 0.000 0.495 141 T N 1.124 115.678 114.554 0.000 0.000 2.900 141 T HA 0.221 4.571 4.350 0.000 0.000 0.295 141 T C 0.954 175.652 174.700 -0.004 0.000 1.044 141 T CA -0.560 61.536 62.100 -0.008 0.000 0.995 141 T CB 1.706 70.562 68.868 -0.020 0.000 1.072 141 T HN 0.053 nan 8.240 nan 0.000 0.473 142 K N 1.852 122.248 120.400 -0.007 0.000 2.001 142 K HA 0.148 4.468 4.320 0.000 0.000 0.208 142 K C 0.629 177.229 176.600 0.000 0.000 1.048 142 K CA 1.200 57.490 56.287 0.004 0.000 0.932 142 K CB 0.121 32.630 32.500 0.014 0.000 0.715 142 K HN 0.411 nan 8.250 nan 0.000 0.437 143 N N -0.016 118.657 118.700 -0.044 0.000 2.272 143 N HA 0.351 5.091 4.740 0.000 0.000 0.305 143 N C -0.985 174.509 175.510 -0.027 0.000 1.103 143 N CA -0.460 52.578 53.050 -0.020 0.000 0.791 143 N CB 2.046 40.458 38.487 -0.126 0.000 1.356 143 N HN -0.073 nan 8.380 nan 0.000 0.486 144 I N 1.648 122.249 120.570 0.051 0.000 2.406 144 I HA 0.268 4.438 4.170 0.000 0.000 0.290 144 I C -0.852 175.315 176.117 0.083 0.000 0.999 144 I CA -0.853 60.469 61.300 0.038 0.000 1.124 144 I CB 1.862 39.887 38.000 0.043 0.000 1.289 144 I HN 0.169 nan 8.210 nan 0.000 0.441 145 L N 8.589 129.822 121.223 0.016 0.000 2.294 145 L HA 0.561 4.901 4.340 0.000 0.000 0.283 145 L C -0.614 176.275 176.870 0.032 0.000 1.015 145 L CA -0.152 54.704 54.840 0.026 0.000 0.831 145 L CB 0.885 42.898 42.059 -0.077 0.000 1.217 145 L HN 0.386 nan 8.230 nan 0.000 0.420 146 I N 5.442 126.051 120.570 0.065 0.000 2.371 146 I HA 0.472 4.642 4.170 0.000 0.000 0.290 146 I C 0.581 176.728 176.117 0.049 0.000 1.028 146 I CA -0.005 61.324 61.300 0.048 0.000 1.345 146 I CB 1.340 39.370 38.000 0.050 0.000 1.407 146 I HN 0.835 nan 8.210 nan 0.000 0.501 147 A N 3.474 126.318 122.820 0.040 0.000 3.106 147 A HA 0.205 4.525 4.320 0.000 0.000 0.227 147 A C 0.874 178.493 177.584 0.057 0.000 0.920 147 A CA -0.333 51.730 52.037 0.043 0.000 1.088 147 A CB -0.391 18.625 19.000 0.026 0.000 1.233 147 A HN 0.747 nan 8.150 nan 0.000 0.503 148 T N -2.878 111.719 114.554 0.072 0.000 3.163 148 T HA 0.389 4.739 4.350 0.000 0.000 0.260 148 T C 1.519 176.322 174.700 0.172 0.000 1.156 148 T CA 1.167 63.339 62.100 0.121 0.000 1.072 148 T CB -0.372 68.570 68.868 0.123 0.000 0.937 148 T HN 2.000 nan 8.240 nan 0.000 0.528 149 G N 1.807 110.677 108.800 0.117 0.000 2.574 149 G HA2 -0.189 3.771 3.960 0.000 0.000 0.286 149 G HA3 -0.189 3.771 3.960 0.000 0.000 0.286 149 G C 0.080 175.063 174.900 0.139 0.000 1.212 149 G CA 0.606 45.768 45.100 0.103 0.000 0.979 149 G HN 1.634 nan 8.290 nan 0.000 0.557 150 S N -0.572 115.188 115.700 0.101 0.000 2.685 150 S HA 0.801 5.271 4.470 0.000 0.000 0.282 150 S C -0.725 173.896 174.600 0.035 0.000 1.159 150 S CA 0.339 58.604 58.200 0.109 0.000 0.833 150 S CB 2.466 65.709 63.200 0.072 0.000 1.151 150 S HN 1.695 nan 8.310 nan 0.000 0.485 151 E N -0.411 119.821 120.200 0.053 0.000 2.446 151 E HA 0.670 5.020 4.350 0.000 0.000 0.276 151 E C -1.324 175.297 176.600 0.035 0.000 0.969 151 E CA -1.306 55.089 56.400 -0.009 0.000 0.800 151 E CB 1.409 31.097 29.700 -0.019 0.000 1.341 151 E HN 0.396 nan 8.360 nan 0.000 0.460 152 V N 1.468 121.397 119.914 0.024 0.000 2.763 152 V HA 0.065 4.185 4.120 0.000 0.000 0.306 152 V C 0.107 176.237 176.094 0.059 0.000 1.059 152 V CA 0.253 62.581 62.300 0.045 0.000 1.138 152 V CB 1.042 32.889 31.823 0.041 0.000 0.940 152 V HN 0.715 nan 8.190 nan 0.000 0.489 153 T N 7.830 122.423 114.554 0.066 0.000 2.749 153 T HA 0.289 4.639 4.350 0.000 0.000 0.295 153 T C -2.045 172.699 174.700 0.073 0.000 0.936 153 T CA -0.596 61.541 62.100 0.061 0.000 1.060 153 T CB 0.992 69.890 68.868 0.050 0.000 0.904 153 T HN 0.619 nan 8.240 nan 0.000 0.500 154 P HA 0.293 nan 4.420 nan 0.000 0.277 154 P C -0.913 176.444 177.300 0.096 0.000 1.240 154 P CA -0.656 62.497 63.100 0.089 0.000 0.798 154 P CB 0.709 32.449 31.700 0.067 0.000 0.979 155 F N 4.146 124.103 119.950 0.012 0.000 2.391 155 F HA 0.329 4.856 4.527 0.000 0.000 0.359 155 F C -1.819 173.984 175.800 0.004 0.000 1.122 155 F CA -2.702 55.302 58.000 0.007 0.000 1.120 155 F CB 0.739 39.745 39.000 0.011 0.000 1.142 155 F HN 0.164 nan 8.300 nan 0.000 0.483 156 P HA 0.146 nan 4.420 nan 0.000 0.264 156 P C 0.551 177.921 177.300 0.117 0.000 1.193 156 P CA 1.099 64.167 63.100 -0.054 0.000 0.763 156 P CB 0.944 32.544 31.700 -0.167 0.000 0.810 157 G N 2.854 111.723 108.800 0.116 0.000 2.241 157 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 157 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 157 G C 0.043 175.029 174.900 0.144 0.000 0.998 157 G CA -0.095 45.084 45.100 0.131 0.000 0.621 157 G HN 0.542 nan 8.290 nan 0.000 0.519 158 I N 1.603 122.293 120.570 0.199 0.000 2.433 158 I HA 0.478 4.648 4.170 0.000 0.000 0.292 158 I C -0.367 175.807 176.117 0.095 0.000 1.001 158 I CA -0.685 60.688 61.300 0.120 0.000 1.119 158 I CB 2.273 40.321 38.000 0.080 0.000 1.289 158 I HN -0.022 nan 8.210 nan 0.000 0.438 159 T N 6.710 121.294 114.554 0.050 0.000 2.772 159 T HA 0.512 4.862 4.350 0.000 0.000 0.288 159 T C 0.103 174.817 174.700 0.023 0.000 0.994 159 T CA -0.362 61.762 62.100 0.040 0.000 0.951 159 T CB 0.635 69.520 68.868 0.029 0.000 0.933 159 T HN 0.262 nan 8.240 nan 0.000 0.447 160 I N 3.632 124.219 120.570 0.028 0.000 2.588 160 I HA 0.117 4.287 4.170 0.000 0.000 0.283 160 I C 0.801 176.922 176.117 0.006 0.000 1.119 160 I CA 0.138 61.447 61.300 0.014 0.000 1.419 160 I CB 0.679 38.692 38.000 0.022 0.000 1.394 160 I HN 0.742 nan 8.210 nan 0.000 0.562 161 D N 3.424 123.821 120.400 -0.005 0.000 2.539 161 D HA -0.013 4.627 4.640 0.000 0.000 0.232 161 D C 0.314 176.605 176.300 -0.014 0.000 1.256 161 D CA -0.224 53.771 54.000 -0.008 0.000 0.810 161 D CB 0.199 40.991 40.800 -0.013 0.000 1.090 161 D HN 0.402 nan 8.370 nan 0.000 0.519 162 E N -0.109 120.081 120.200 -0.016 0.000 2.735 162 E HA -0.285 4.065 4.350 0.000 0.000 0.261 162 E C 0.116 176.696 176.600 -0.033 0.000 1.137 162 E CA 1.569 57.957 56.400 -0.021 0.000 0.754 162 E CB -1.344 28.349 29.700 -0.011 0.000 1.352 162 E HN 0.661 nan 8.360 nan 0.000 0.430 163 D N -1.006 119.370 120.400 -0.040 0.000 3.239 163 D HA 0.036 4.676 4.640 0.000 0.000 0.265 163 D C 1.710 177.968 176.300 -0.070 0.000 1.442 163 D CA 2.015 55.985 54.000 -0.050 0.000 1.178 163 D CB -0.103 40.673 40.800 -0.039 0.000 1.198 163 D HN 0.111 nan 8.370 nan 0.000 0.366 164 T N -1.648 112.868 114.554 -0.064 0.000 3.038 164 T HA 0.328 4.678 4.350 0.000 0.000 0.244 164 T C 1.073 175.725 174.700 -0.079 0.000 1.016 164 T CA -0.119 61.933 62.100 -0.080 0.000 1.098 164 T CB 0.140 68.967 68.868 -0.069 0.000 0.954 164 T HN 0.104 nan 8.240 nan 0.000 0.469 165 I N 4.415 124.950 120.570 -0.059 0.000 2.310 165 I HA 0.434 4.604 4.170 0.000 0.000 0.287 165 I C -0.002 176.091 176.117 -0.041 0.000 1.073 165 I CA -1.065 60.203 61.300 -0.053 0.000 1.216 165 I CB 1.063 39.039 38.000 -0.039 0.000 1.415 165 I HN 0.180 nan 8.210 nan 0.000 0.480 166 V N 2.691 122.576 119.914 -0.048 0.000 3.096 166 V HA 0.763 4.883 4.120 0.000 0.000 0.319 166 V C 0.323 176.413 176.094 -0.007 0.000 1.082 166 V CA -0.406 61.876 62.300 -0.031 0.000 1.022 166 V CB 1.701 33.496 31.823 -0.046 0.000 1.103 166 V HN 0.670 nan 8.190 nan 0.000 0.455 167 S N 0.617 116.323 115.700 0.010 0.000 2.748 167 S HA 0.403 4.873 4.470 0.000 0.000 0.299 167 S C 1.333 175.958 174.600 0.042 0.000 1.119 167 S CA 0.086 58.304 58.200 0.030 0.000 0.997 167 S CB 1.004 64.223 63.200 0.031 0.000 1.223 167 S HN 1.703 nan 8.310 nan 0.000 0.541 168 S N 0.262 115.996 115.700 0.057 0.000 2.400 168 S HA -0.142 4.328 4.470 0.000 0.000 0.232 168 S C 1.718 176.357 174.600 0.064 0.000 1.025 168 S CA 1.798 60.042 58.200 0.074 0.000 0.993 168 S CB -1.660 61.585 63.200 0.074 0.000 0.808 168 S HN 0.769 nan 8.310 nan 0.000 0.478 169 T N 2.176 116.754 114.554 0.041 0.000 2.674 169 T HA 0.005 4.355 4.350 0.000 0.000 0.265 169 T C 2.100 176.821 174.700 0.036 0.000 1.039 169 T CA 1.576 63.694 62.100 0.030 0.000 1.150 169 T CB -1.199 67.676 68.868 0.012 0.000 0.864 169 T HN 0.638 nan 8.240 nan 0.000 0.427 170 G N 1.023 109.837 108.800 0.024 0.000 2.418 170 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 170 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 170 G C 1.832 176.748 174.900 0.027 0.000 1.158 170 G CA 0.934 46.040 45.100 0.010 0.000 0.771 170 G HN 0.586 nan 8.290 nan 0.000 0.545 171 A N 0.411 123.263 122.820 0.053 0.000 2.019 171 A HA 0.115 4.435 4.320 0.000 0.000 0.219 171 A C 2.318 180.089 177.584 0.311 0.000 1.164 171 A CA 1.069 53.183 52.037 0.129 0.000 0.644 171 A CB -0.318 18.780 19.000 0.163 0.000 0.805 171 A HN 0.372 nan 8.150 nan 0.000 0.449 172 L N -0.731 120.612 121.223 0.199 0.000 2.465 172 L HA 0.003 4.343 4.340 0.000 0.000 0.224 172 L C 1.206 178.183 176.870 0.179 0.000 1.145 172 L CA 0.805 55.753 54.840 0.180 0.000 0.834 172 L CB 0.124 42.236 42.059 0.088 0.000 0.944 172 L HN 0.255 nan 8.230 nan 0.000 0.451 173 S N -0.650 115.147 115.700 0.161 0.000 2.846 173 S HA 0.243 4.713 4.470 0.000 0.000 0.249 173 S C 0.140 174.801 174.600 0.102 0.000 1.028 173 S CA -0.572 57.701 58.200 0.121 0.000 1.043 173 S CB 0.356 63.590 63.200 0.057 0.000 0.990 173 S HN -0.039 nan 8.310 nan 0.000 0.564 174 L N 2.693 123.978 121.223 0.103 0.000 2.628 174 L HA 0.015 4.355 4.340 0.000 0.000 0.292 174 L C 1.554 178.420 176.870 -0.007 0.000 1.250 174 L CA 0.672 55.460 54.840 -0.088 0.000 0.892 174 L CB 0.273 42.015 42.059 -0.527 0.000 1.138 174 L HN 0.028 nan 8.230 nan 0.000 0.502 175 K N 2.306 122.673 120.400 -0.054 0.000 2.296 175 K HA -0.024 4.296 4.320 0.000 0.000 0.200 175 K C 0.234 176.823 176.600 -0.018 0.000 1.048 175 K CA 0.829 57.103 56.287 -0.021 0.000 0.966 175 K CB -0.063 32.417 32.500 -0.034 0.000 0.754 175 K HN 0.743 nan 8.250 nan 0.000 0.466 176 K N -1.703 118.655 120.400 -0.069 0.000 2.551 176 K HA 0.306 4.626 4.320 0.000 0.000 0.269 176 K C -0.718 175.810 176.600 -0.120 0.000 0.949 176 K CA -0.817 55.440 56.287 -0.050 0.000 0.849 176 K CB 1.677 34.142 32.500 -0.057 0.000 1.411 176 K HN -0.326 nan 8.250 nan 0.000 0.432 177 V N 3.384 123.292 119.914 -0.010 0.000 2.458 177 V HA 0.102 4.222 4.120 0.000 0.000 0.287 177 V C -1.606 174.409 176.094 -0.131 0.000 1.009 177 V CA -0.713 61.587 62.300 -0.000 0.000 1.091 177 V CB -0.347 31.542 31.823 0.111 0.000 0.960 177 V HN 0.774 nan 8.190 nan 0.000 0.476 178 P HA 0.104 nan 4.420 nan 0.000 0.271 178 P C 0.595 177.821 177.300 -0.123 0.000 1.218 178 P CA -0.174 62.794 63.100 -0.220 0.000 0.780 178 P CB 1.403 32.912 31.700 -0.319 0.000 0.901 179 E N 1.809 121.953 120.200 -0.095 0.000 2.047 179 E HA -0.108 4.242 4.350 0.000 0.000 0.191 179 E C 0.399 176.960 176.600 -0.066 0.000 0.987 179 E CA 1.020 57.383 56.400 -0.061 0.000 0.799 179 E CB 0.200 29.870 29.700 -0.050 0.000 0.752 179 E HN 0.337 nan 8.360 nan 0.000 0.449 180 K N 0.463 120.814 120.400 -0.083 0.000 2.507 180 K HA 0.314 4.634 4.320 0.000 0.000 0.251 180 K C -1.536 174.999 176.600 -0.108 0.000 0.943 180 K CA -0.466 55.771 56.287 -0.083 0.000 0.794 180 K CB 1.533 33.994 32.500 -0.065 0.000 1.188 180 K HN -0.004 nan 8.250 nan 0.000 0.428 181 M N 4.713 124.242 119.600 -0.118 0.000 2.326 181 M HA 0.387 4.867 4.480 0.000 0.000 0.306 181 M C -1.647 174.587 176.300 -0.110 0.000 1.054 181 M CA -0.887 54.333 55.300 -0.134 0.000 0.922 181 M CB 1.850 34.347 32.600 -0.172 0.000 1.632 181 M HN 0.322 nan 8.290 nan 0.000 0.436 182 V N 5.044 124.902 119.914 -0.093 0.000 2.459 182 V HA 0.535 4.655 4.120 0.000 0.000 0.295 182 V C -0.725 175.341 176.094 -0.047 0.000 1.029 182 V CA -0.664 61.596 62.300 -0.066 0.000 0.874 182 V CB 1.936 33.720 31.823 -0.064 0.000 0.985 182 V HN 0.673 nan 8.190 nan 0.000 0.438 183 V N 6.290 126.201 119.914 -0.005 0.000 2.378 183 V HA 0.466 4.586 4.120 0.000 0.000 0.288 183 V C -0.094 176.031 176.094 0.050 0.000 1.016 183 V CA -0.422 61.902 62.300 0.040 0.000 0.840 183 V CB 1.650 33.544 31.823 0.118 0.000 0.994 183 V HN 0.657 nan 8.190 nan 0.000 0.431 184 I N 4.837 125.418 120.570 0.019 0.000 2.291 184 I HA 0.659 4.829 4.170 0.000 0.000 0.292 184 I C 0.785 176.960 176.117 0.096 0.000 1.064 184 I CA 0.138 61.449 61.300 0.018 0.000 1.269 184 I CB 0.938 38.875 38.000 -0.105 0.000 1.418 184 I HN 0.880 nan 8.210 nan 0.000 0.485 185 G N 4.463 113.343 108.800 0.133 0.000 3.400 185 G HA2 0.126 4.086 3.960 0.000 0.000 0.679 185 G HA3 0.126 4.086 3.960 0.000 0.000 0.679 185 G C -0.313 174.689 174.900 0.170 0.000 1.239 185 G CA -0.353 44.837 45.100 0.151 0.000 1.049 185 G HN 0.844 nan 8.290 nan 0.000 0.539 186 A N 1.642 124.555 122.820 0.155 0.000 2.684 186 A HA 0.757 5.077 4.320 0.000 0.000 0.288 186 A C 1.484 179.148 177.584 0.133 0.000 1.337 186 A CA 1.131 53.274 52.037 0.177 0.000 0.946 186 A CB -0.214 18.878 19.000 0.153 0.000 1.093 186 A HN 2.047 nan 8.150 nan 0.000 0.543 187 G N -1.099 107.788 108.800 0.145 0.000 2.516 187 G HA2 0.326 4.286 3.960 0.000 0.000 0.276 187 G HA3 0.326 4.286 3.960 0.000 0.000 0.276 187 G C 1.134 176.157 174.900 0.206 0.000 1.390 187 G CA 0.269 45.462 45.100 0.155 0.000 1.050 187 G HN 0.145 nan 8.290 nan 0.000 0.519 188 V N 0.072 120.116 119.914 0.217 0.000 2.287 188 V HA -0.197 3.923 4.120 0.000 0.000 0.248 188 V C 2.817 179.046 176.094 0.225 0.000 1.053 188 V CA 1.783 64.225 62.300 0.237 0.000 1.027 188 V CB -0.727 31.222 31.823 0.210 0.000 0.646 188 V HN 0.557 nan 8.190 nan 0.000 0.447 189 I N 0.511 121.194 120.570 0.188 0.000 2.142 189 I HA -0.159 4.011 4.170 0.000 0.000 0.240 189 I C 2.642 178.878 176.117 0.197 0.000 1.078 189 I CA 1.773 63.176 61.300 0.172 0.000 1.343 189 I CB -0.999 37.083 38.000 0.135 0.000 1.046 189 I HN 0.413 nan 8.210 nan 0.000 0.405 190 G N 0.434 109.357 108.800 0.205 0.000 2.440 190 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 190 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 190 G C 1.702 176.801 174.900 0.333 0.000 1.154 190 G CA 0.964 46.206 45.100 0.236 0.000 0.767 190 G HN 0.249 nan 8.290 nan 0.000 0.552 191 V N 0.670 120.791 119.914 0.346 0.000 2.427 191 V HA -0.154 3.966 4.120 0.000 0.000 0.248 191 V C 2.674 179.045 176.094 0.460 0.000 1.051 191 V CA 2.138 64.703 62.300 0.441 0.000 1.048 191 V CB -0.448 31.575 31.823 0.333 0.000 0.666 191 V HN 0.473 nan 8.190 nan 0.000 0.456 192 E N 0.093 120.492 120.200 0.332 0.000 2.047 192 E HA -0.164 4.186 4.350 0.000 0.000 0.191 192 E C 2.264 178.978 176.600 0.190 0.000 0.987 192 E CA 1.252 57.809 56.400 0.262 0.000 0.799 192 E CB -0.187 29.643 29.700 0.216 0.000 0.752 192 E HN 0.494 nan 8.360 nan 0.000 0.449 193 L N 0.357 121.693 121.223 0.188 0.000 2.056 193 L HA -0.082 4.258 4.340 0.000 0.000 0.207 193 L C 2.640 179.608 176.870 0.164 0.000 1.078 193 L CA 1.142 56.078 54.840 0.160 0.000 0.749 193 L CB -0.800 41.384 42.059 0.209 0.000 0.901 193 L HN 0.241 nan 8.230 nan 0.000 0.433 194 G N -0.927 107.976 108.800 0.171 0.000 2.440 194 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 194 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 194 G C 1.829 176.520 174.900 -0.348 0.000 1.154 194 G CA 1.154 46.195 45.100 -0.098 0.000 0.767 194 G HN 0.357 nan 8.290 nan 0.000 0.552 195 S N -0.635 115.040 115.700 -0.042 0.000 2.383 195 S HA -0.064 4.406 4.470 0.000 0.000 0.227 195 S C 2.513 177.053 174.600 -0.100 0.000 1.026 195 S CA 1.274 59.460 58.200 -0.024 0.000 0.981 195 S CB -0.262 63.085 63.200 0.246 0.000 0.818 195 S HN 0.127 nan 8.310 nan 0.000 0.472 196 V N 0.393 120.225 119.914 -0.137 0.000 2.255 196 V HA -0.215 3.905 4.120 0.000 0.000 0.247 196 V C 2.012 177.848 176.094 -0.431 0.000 1.051 196 V CA 2.190 64.294 62.300 -0.327 0.000 1.018 196 V CB -0.837 30.678 31.823 -0.514 0.000 0.641 196 V HN 0.680 nan 8.190 nan 0.000 0.445 197 W N -0.759 120.474 121.300 -0.112 0.000 2.381 197 W HA -0.140 4.520 4.660 0.000 0.000 0.301 197 W C 2.670 179.095 176.519 -0.158 0.000 1.205 197 W CA 1.081 58.347 57.345 -0.133 0.000 1.285 197 W CB -0.468 28.907 29.460 -0.141 0.000 1.133 197 W HN 0.143 nan 8.180 nan 0.000 0.521 198 Q N 1.434 121.198 119.800 -0.060 0.000 2.112 198 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 198 Q C 2.003 177.969 176.000 -0.057 0.000 0.987 198 Q CA 1.856 57.577 55.803 -0.137 0.000 0.858 198 Q CB -0.389 28.157 28.738 -0.320 0.000 0.905 198 Q HN 0.347 nan 8.270 nan 0.000 0.420 199 R N -0.343 120.115 120.500 -0.070 0.000 2.120 199 R HA -0.020 4.320 4.340 0.000 0.000 0.234 199 R C 2.353 178.704 176.300 0.085 0.000 1.123 199 R CA 1.018 57.111 56.100 -0.012 0.000 0.975 199 R CB -0.151 30.125 30.300 -0.039 0.000 0.866 199 R HN 0.272 nan 8.270 nan 0.000 0.446 200 L N -0.897 120.325 121.223 -0.002 0.000 2.599 200 L HA 0.148 4.489 4.340 0.000 0.000 0.230 200 L C 1.192 178.079 176.870 0.027 0.000 1.141 200 L CA 0.589 55.398 54.840 -0.051 0.000 0.877 200 L CB 0.340 42.308 42.059 -0.152 0.000 1.009 200 L HN 0.521 nan 8.230 nan 0.000 0.447 201 G N -0.792 108.044 108.800 0.061 0.000 2.318 201 G HA2 -0.139 3.821 3.960 0.000 0.000 0.172 201 G HA3 -0.139 3.821 3.960 0.000 0.000 0.172 201 G C 0.356 175.278 174.900 0.037 0.000 1.002 201 G CA -0.197 44.932 45.100 0.048 0.000 0.697 201 G HN 0.363 nan 8.290 nan 0.000 0.483 202 A N 0.356 123.209 122.820 0.055 0.000 2.386 202 A HA 0.520 4.840 4.320 0.000 0.000 0.248 202 A C 0.093 177.654 177.584 -0.038 0.000 1.082 202 A CA 0.588 52.630 52.037 0.009 0.000 0.789 202 A CB 0.446 19.465 19.000 0.030 0.000 1.025 202 A HN 0.345 nan 8.150 nan 0.000 0.490 203 D N 1.531 121.896 120.400 -0.057 0.000 2.380 203 D HA 0.409 5.049 4.640 0.000 0.000 0.230 203 D C -0.907 175.327 176.300 -0.111 0.000 1.154 203 D CA 0.058 54.017 54.000 -0.068 0.000 0.859 203 D CB 0.710 41.481 40.800 -0.048 0.000 1.045 203 D HN 0.106 nan 8.370 nan 0.000 0.495 204 V N 3.583 123.393 119.914 -0.173 0.000 2.513 204 V HA 0.527 4.647 4.120 0.000 0.000 0.299 204 V C 0.286 176.246 176.094 -0.222 0.000 1.035 204 V CA -0.566 61.576 62.300 -0.264 0.000 0.889 204 V CB 2.030 33.540 31.823 -0.522 0.000 0.988 204 V HN 0.574 nan 8.190 nan 0.000 0.440 205 T N 3.611 118.082 114.554 -0.138 0.000 2.928 205 T HA 0.692 5.042 4.350 0.000 0.000 0.296 205 T C -0.300 174.400 174.700 -0.000 0.000 1.000 205 T CA -0.322 61.740 62.100 -0.064 0.000 0.989 205 T CB 1.651 70.493 68.868 -0.043 0.000 1.005 205 T HN 0.933 nan 8.240 nan 0.000 0.442 206 A N 2.858 125.698 122.820 0.034 0.000 2.305 206 A HA 0.798 5.118 4.320 0.000 0.000 0.322 206 A C -0.378 177.283 177.584 0.128 0.000 1.187 206 A CA -0.602 51.511 52.037 0.126 0.000 0.825 206 A CB 0.727 19.870 19.000 0.239 0.000 1.164 206 A HN 0.680 nan 8.150 nan 0.000 0.498 207 V N 2.295 122.278 119.914 0.115 0.000 2.384 207 V HA 0.549 4.669 4.120 0.000 0.000 0.287 207 V C -0.336 175.840 176.094 0.135 0.000 1.020 207 V CA -0.373 61.991 62.300 0.107 0.000 0.850 207 V CB 1.266 33.126 31.823 0.062 0.000 0.987 207 V HN 0.999 nan 8.190 nan 0.000 0.436 208 E N 2.803 123.085 120.200 0.136 0.000 2.256 208 E HA 0.368 4.718 4.350 0.000 0.000 0.268 208 E C -0.077 176.607 176.600 0.140 0.000 0.877 208 E CA -0.658 55.825 56.400 0.139 0.000 0.757 208 E CB 1.517 31.270 29.700 0.089 0.000 1.183 208 E HN 0.418 nan 8.360 nan 0.000 0.418 209 F N 4.147 124.125 119.950 0.047 0.000 2.293 209 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 209 F C 0.184 175.991 175.800 0.011 0.000 1.086 209 F CA 0.892 58.916 58.000 0.040 0.000 1.375 209 F CB 0.276 39.310 39.000 0.056 0.000 1.045 209 F HN 0.419 nan 8.300 nan 0.000 0.516 210 L N -1.066 120.224 121.223 0.112 0.000 2.469 210 L HA 0.305 4.645 4.340 0.000 0.000 0.253 210 L C 1.705 178.529 176.870 -0.077 0.000 1.143 210 L CA -0.003 54.839 54.840 0.003 0.000 0.804 210 L CB 0.308 42.344 42.059 -0.039 0.000 1.214 210 L HN -0.029 nan 8.230 nan 0.000 0.476 211 G N -1.287 107.494 108.800 -0.031 0.000 3.088 211 G HA2 0.062 4.022 3.960 0.000 0.000 0.212 211 G HA3 0.062 4.022 3.960 0.000 0.000 0.212 211 G C 0.223 175.140 174.900 0.028 0.000 1.173 211 G CA 0.097 45.191 45.100 -0.010 0.000 0.779 211 G HN 0.734 nan 8.290 nan 0.000 0.540 212 H N -2.122 116.915 119.070 -0.056 0.000 3.008 212 H HA 0.577 5.133 4.556 0.000 0.000 0.354 212 H C -1.256 174.016 175.328 -0.092 0.000 1.252 212 H CA -0.787 55.205 56.048 -0.093 0.000 1.117 212 H CB 1.378 31.091 29.762 -0.082 0.000 1.857 212 H HN 0.138 nan 8.280 nan 0.000 0.547 213 V N -1.836 118.019 119.914 -0.098 0.000 2.850 213 V HA 0.743 4.863 4.120 0.000 0.000 0.315 213 V C 0.981 177.156 176.094 0.136 0.000 1.064 213 V CA 0.278 62.504 62.300 -0.124 0.000 0.979 213 V CB 0.802 32.394 31.823 -0.385 0.000 1.039 213 V HN 1.449 nan 8.190 nan 0.000 0.452 214 G N 0.667 109.573 108.800 0.176 0.000 2.184 214 G HA2 0.318 4.278 3.960 0.000 0.000 0.206 214 G HA3 0.318 4.278 3.960 0.000 0.000 0.206 214 G C 1.505 176.583 174.900 0.296 0.000 0.995 214 G CA 0.306 45.576 45.100 0.283 0.000 0.651 214 G HN 2.992 nan 8.290 nan 0.000 0.511 215 G N -1.702 107.234 108.800 0.226 0.000 2.782 215 G HA2 0.151 4.111 3.960 0.000 0.000 0.228 215 G HA3 0.151 4.111 3.960 0.000 0.000 0.228 215 G C 0.176 175.286 174.900 0.350 0.000 1.372 215 G CA 0.048 45.295 45.100 0.245 0.000 0.862 215 G HN 1.491 nan 8.290 nan 0.000 0.547 216 V N 1.483 121.559 119.914 0.270 0.000 2.763 216 V HA 0.415 4.535 4.120 0.000 0.000 0.306 216 V C 2.072 178.305 176.094 0.232 0.000 1.059 216 V CA 2.313 64.749 62.300 0.228 0.000 1.138 216 V CB 0.499 32.422 31.823 0.166 0.000 0.940 216 V HN 2.855 nan 8.190 nan 0.000 0.489 217 G N 4.151 113.023 108.800 0.119 0.000 2.284 217 G HA2 -0.281 3.679 3.960 0.000 0.000 0.247 217 G HA3 -0.281 3.679 3.960 0.000 0.000 0.247 217 G C 0.358 175.143 174.900 -0.191 0.000 1.012 217 G CA 0.288 45.452 45.100 0.106 0.000 0.618 217 G HN 0.765 nan 8.290 nan 0.000 0.521 218 I N 2.114 122.449 120.570 -0.392 0.000 2.752 218 I HA 0.310 4.480 4.170 0.000 0.000 0.287 218 I C 0.638 176.316 176.117 -0.733 0.000 1.188 218 I CA 0.045 60.714 61.300 -1.052 0.000 1.427 218 I CB 0.482 38.048 38.000 -0.724 0.000 1.365 218 I HN 0.310 nan 8.210 nan 0.000 0.585 219 D N 6.525 126.448 120.400 -0.794 0.000 2.425 219 D HA -0.024 4.616 4.640 0.000 0.000 0.247 219 D C 1.111 177.140 176.300 -0.451 0.000 1.147 219 D CA -0.231 53.395 54.000 -0.624 0.000 0.879 219 D CB 0.927 41.205 40.800 -0.869 0.000 1.179 219 D HN 0.435 nan 8.370 nan 0.000 0.456 220 M N 2.574 121.951 119.600 -0.371 0.000 2.082 220 M HA -0.165 4.315 4.480 0.000 0.000 0.258 220 M C 1.829 178.009 176.300 -0.199 0.000 1.069 220 M CA 1.634 56.763 55.300 -0.285 0.000 1.102 220 M CB -1.090 31.377 32.600 -0.222 0.000 1.336 220 M HN 0.730 nan 8.290 nan 0.000 0.404 221 E N 0.180 120.270 120.200 -0.184 0.000 2.051 221 E HA -0.197 4.153 4.350 0.000 0.000 0.192 221 E C 1.988 178.524 176.600 -0.106 0.000 0.991 221 E CA 1.087 57.413 56.400 -0.123 0.000 0.799 221 E CB 0.118 29.755 29.700 -0.106 0.000 0.748 221 E HN 0.304 nan 8.360 nan 0.000 0.449 222 I N 1.039 121.518 120.570 -0.152 0.000 2.208 222 I HA -0.252 3.918 4.170 0.000 0.000 0.245 222 I C 2.670 178.757 176.117 -0.050 0.000 1.097 222 I CA 1.238 62.475 61.300 -0.104 0.000 1.363 222 I CB -1.393 36.507 38.000 -0.166 0.000 1.051 222 I HN 0.199 nan 8.210 nan 0.000 0.413 223 S N 0.514 116.153 115.700 -0.102 0.000 2.359 223 S HA -0.235 4.235 4.470 0.000 0.000 0.224 223 S C 2.048 176.655 174.600 0.013 0.000 1.035 223 S CA 1.659 59.854 58.200 -0.008 0.000 1.018 223 S CB -0.011 63.149 63.200 -0.067 0.000 0.876 223 S HN 0.205 nan 8.310 nan 0.000 0.448 224 K N 1.781 122.157 120.400 -0.039 0.000 2.002 224 K HA 0.058 4.378 4.320 0.000 0.000 0.209 224 K C 1.880 178.465 176.600 -0.026 0.000 1.048 224 K CA 1.810 58.067 56.287 -0.049 0.000 0.930 224 K CB -0.634 31.835 32.500 -0.051 0.000 0.714 224 K HN 0.364 nan 8.250 nan 0.000 0.438 225 N N -0.225 118.480 118.700 0.008 0.000 2.223 225 N HA -0.142 4.598 4.740 0.000 0.000 0.185 225 N C 1.477 177.047 175.510 0.099 0.000 1.016 225 N CA 0.790 53.864 53.050 0.039 0.000 0.863 225 N CB -0.340 38.172 38.487 0.042 0.000 0.983 225 N HN 0.116 nan 8.380 nan 0.000 0.429 226 F N 1.960 121.869 119.950 -0.068 0.000 2.084 226 F HA -0.106 4.421 4.527 0.000 0.000 0.296 226 F C 2.461 178.199 175.800 -0.103 0.000 1.111 226 F CA 1.418 59.379 58.000 -0.064 0.000 1.224 226 F CB -0.826 38.134 39.000 -0.066 0.000 0.991 226 F HN 0.076 nan 8.300 nan 0.000 0.471 227 Q N 0.402 120.029 119.800 -0.287 0.000 2.077 227 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 227 Q C 2.416 178.260 176.000 -0.260 0.000 0.989 227 Q CA 2.208 57.699 55.803 -0.520 0.000 0.853 227 Q CB -0.216 28.226 28.738 -0.494 0.000 0.907 227 Q HN 0.430 nan 8.270 nan 0.000 0.418 228 R N -0.082 120.345 120.500 -0.121 0.000 2.091 228 R HA -0.136 4.204 4.340 0.000 0.000 0.238 228 R C 2.388 178.685 176.300 -0.006 0.000 1.136 228 R CA 1.625 57.702 56.100 -0.038 0.000 0.959 228 R CB -0.448 29.846 30.300 -0.010 0.000 0.856 228 R HN 0.404 nan 8.270 nan 0.000 0.437 229 I N 0.950 121.519 120.570 -0.002 0.000 2.286 229 I HA -0.269 3.901 4.170 0.000 0.000 0.248 229 I C 2.335 178.467 176.117 0.025 0.000 1.115 229 I CA 1.199 62.521 61.300 0.038 0.000 1.392 229 I CB -0.260 37.793 38.000 0.088 0.000 1.065 229 I HN 0.139 nan 8.210 nan 0.000 0.418 230 L N -0.004 121.178 121.223 -0.068 0.000 2.093 230 L HA -0.227 4.113 4.340 0.000 0.000 0.208 230 L C 2.648 179.605 176.870 0.145 0.000 1.085 230 L CA 1.403 56.241 54.840 -0.003 0.000 0.755 230 L CB -0.521 41.419 42.059 -0.200 0.000 0.904 230 L HN 0.301 nan 8.230 nan 0.000 0.435 231 Q N -0.031 119.849 119.800 0.134 0.000 2.084 231 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 231 Q C 2.198 178.266 176.000 0.114 0.000 0.978 231 Q CA 1.699 57.598 55.803 0.161 0.000 0.844 231 Q CB -0.095 28.724 28.738 0.134 0.000 0.898 231 Q HN 0.315 nan 8.270 nan 0.000 0.426 232 K N 0.699 121.151 120.400 0.087 0.000 2.211 232 K HA -0.208 4.112 4.320 0.000 0.000 0.204 232 K C 1.803 178.458 176.600 0.092 0.000 1.047 232 K CA 1.255 57.590 56.287 0.081 0.000 0.935 232 K CB 0.127 32.670 32.500 0.073 0.000 0.728 232 K HN 0.210 nan 8.250 nan 0.000 0.452 233 Q N -1.364 118.497 119.800 0.101 0.000 2.378 233 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 233 Q C 0.797 176.850 176.000 0.087 0.000 0.954 233 Q CA 0.864 56.721 55.803 0.091 0.000 0.901 233 Q CB 0.518 29.301 28.738 0.075 0.000 0.981 233 Q HN 0.626 nan 8.270 nan 0.000 0.483 234 G N -0.007 108.857 108.800 0.105 0.000 2.175 234 G HA2 -0.222 3.738 3.960 0.000 0.000 0.182 234 G HA3 -0.222 3.738 3.960 0.000 0.000 0.182 234 G C -0.478 174.477 174.900 0.092 0.000 1.003 234 G CA -0.573 44.576 45.100 0.081 0.000 0.666 234 G HN 0.251 nan 8.290 nan 0.000 0.506 235 F N 3.271 123.182 119.950 -0.064 0.000 2.421 235 F HA 0.636 5.163 4.527 0.000 0.000 0.358 235 F C 0.605 176.221 175.800 -0.306 0.000 1.115 235 F CA -1.195 56.684 58.000 -0.201 0.000 1.160 235 F CB 0.537 39.439 39.000 -0.164 0.000 1.123 235 F HN 0.017 nan 8.300 nan 0.000 0.508 236 K N 5.909 126.346 120.400 0.061 0.000 2.110 236 K HA 0.562 4.882 4.320 0.000 0.000 0.263 236 K C -1.407 174.965 176.600 -0.379 0.000 0.975 236 K CA -0.441 55.803 56.287 -0.072 0.000 0.895 236 K CB 1.466 33.960 32.500 -0.011 0.000 1.060 236 K HN 0.387 nan 8.250 nan 0.000 0.448 237 F N 0.757 120.733 119.950 0.043 0.000 2.576 237 F HA 0.386 4.913 4.527 0.000 0.000 0.313 237 F C -0.075 175.724 175.800 -0.001 0.000 1.078 237 F CA -0.931 57.066 58.000 -0.005 0.000 0.921 237 F CB 1.970 40.905 39.000 -0.109 0.000 1.232 237 F HN 0.127 nan 8.300 nan 0.000 0.459 238 K N 4.024 124.534 120.400 0.184 0.000 2.592 238 K HA 0.452 4.772 4.320 0.000 0.000 0.212 238 K C -0.835 175.819 176.600 0.090 0.000 1.013 238 K CA -0.263 56.086 56.287 0.103 0.000 1.034 238 K CB 1.073 33.611 32.500 0.064 0.000 1.292 238 K HN 0.498 nan 8.250 nan 0.000 0.521 239 L N 1.129 122.392 121.223 0.065 0.000 2.482 239 L HA 0.161 4.501 4.340 0.000 0.000 0.242 239 L C 0.734 177.583 176.870 -0.035 0.000 1.210 239 L CA -0.535 54.312 54.840 0.012 0.000 0.819 239 L CB 0.135 42.178 42.059 -0.026 0.000 1.203 239 L HN 0.675 nan 8.230 nan 0.000 0.495 240 N N 0.215 118.856 118.700 -0.098 0.000 2.699 240 N HA -0.155 4.585 4.740 0.000 0.000 0.256 240 N C -0.691 174.715 175.510 -0.174 0.000 0.993 240 N CA 0.845 53.773 53.050 -0.204 0.000 0.759 240 N CB -1.182 37.213 38.487 -0.155 0.000 0.906 240 N HN 0.651 nan 8.380 nan 0.000 0.541 241 T N 0.256 114.748 114.554 -0.103 0.000 2.916 241 T HA 0.378 4.728 4.350 0.000 0.000 0.298 241 T C 0.110 174.881 174.700 0.118 0.000 1.031 241 T CA -0.720 61.376 62.100 -0.007 0.000 0.993 241 T CB 2.799 71.687 68.868 0.033 0.000 1.045 241 T HN 0.144 nan 8.240 nan 0.000 0.454 242 K N 2.172 122.675 120.400 0.170 0.000 2.185 242 K HA 0.645 4.965 4.320 0.000 0.000 0.269 242 K C -0.895 175.835 176.600 0.217 0.000 0.987 242 K CA -0.630 55.850 56.287 0.322 0.000 0.865 242 K CB 1.001 33.714 32.500 0.356 0.000 1.090 242 K HN 0.342 nan 8.250 nan 0.000 0.450 243 V N 4.262 124.325 119.914 0.248 0.000 2.406 243 V HA 0.072 4.192 4.120 0.000 0.000 0.272 243 V C 1.175 177.404 176.094 0.225 0.000 1.043 243 V CA -0.183 62.194 62.300 0.129 0.000 0.915 243 V CB 1.045 32.813 31.823 -0.093 0.000 0.988 243 V HN 1.082 nan 8.190 nan 0.000 0.466 244 T N 0.922 115.561 114.554 0.142 0.000 3.065 244 T HA 0.469 4.819 4.350 0.000 0.000 0.252 244 T C 0.704 175.487 174.700 0.139 0.000 1.099 244 T CA 0.476 62.667 62.100 0.152 0.000 1.063 244 T CB 0.432 69.360 68.868 0.100 0.000 0.948 244 T HN 1.121 nan 8.240 nan 0.000 0.506 245 G N -0.239 108.611 108.800 0.083 0.000 2.316 245 G HA2 0.599 4.559 3.960 0.000 0.000 0.296 245 G HA3 0.599 4.559 3.960 0.000 0.000 0.296 245 G C -1.964 172.928 174.900 -0.014 0.000 1.399 245 G CA -0.401 44.733 45.100 0.055 0.000 0.833 245 G HN 0.768 nan 8.290 nan 0.000 0.565 246 A N -0.754 122.057 122.820 -0.016 0.000 2.606 246 A HA 1.062 5.382 4.320 0.000 0.000 0.293 246 A C -0.319 177.254 177.584 -0.019 0.000 1.082 246 A CA 0.195 52.209 52.037 -0.039 0.000 0.685 246 A CB 1.901 20.853 19.000 -0.079 0.000 1.284 246 A HN 2.368 nan 8.150 nan 0.000 0.408 247 T N -0.549 113.992 114.554 -0.022 0.000 2.982 247 T HA 0.576 4.926 4.350 0.000 0.000 0.321 247 T C -1.202 173.486 174.700 -0.021 0.000 1.229 247 T CA -0.989 61.102 62.100 -0.015 0.000 1.044 247 T CB 1.430 70.294 68.868 -0.007 0.000 1.184 247 T HN 0.475 nan 8.240 nan 0.000 0.477 248 K N 2.667 123.056 120.400 -0.019 0.000 2.339 248 K HA 0.342 4.662 4.320 0.000 0.000 0.286 248 K C 0.312 176.900 176.600 -0.019 0.000 1.050 248 K CA -0.246 56.028 56.287 -0.022 0.000 0.956 248 K CB 1.069 33.557 32.500 -0.020 0.000 0.990 248 K HN 0.613 nan 8.250 nan 0.000 0.475 249 K N 0.549 120.936 120.400 -0.022 0.000 2.098 249 K HA 0.152 4.472 4.320 0.000 0.000 0.244 249 K C 1.351 177.941 176.600 -0.018 0.000 1.014 249 K CA -0.415 55.861 56.287 -0.018 0.000 0.917 249 K CB 0.709 33.197 32.500 -0.020 0.000 1.072 249 K HN 0.347 nan 8.250 nan 0.000 0.477 250 S N 0.797 116.488 115.700 -0.015 0.000 2.399 250 S HA -0.125 4.345 4.470 0.000 0.000 0.231 250 S C 0.532 175.123 174.600 -0.016 0.000 1.022 250 S CA 1.391 59.582 58.200 -0.014 0.000 0.983 250 S CB -0.327 62.866 63.200 -0.011 0.000 0.803 250 S HN 0.699 nan 8.310 nan 0.000 0.480 251 D N -0.221 120.168 120.400 -0.018 0.000 2.478 251 D HA 0.303 4.943 4.640 0.000 0.000 0.274 251 D C 1.628 177.913 176.300 -0.025 0.000 1.234 251 D CA 0.108 54.096 54.000 -0.020 0.000 1.069 251 D CB -0.492 40.296 40.800 -0.020 0.000 1.113 251 D HN 0.054 nan 8.370 nan 0.000 0.571 252 G N -0.490 108.293 108.800 -0.029 0.000 2.480 252 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 252 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 252 G C 0.606 175.482 174.900 -0.040 0.000 1.200 252 G CA 0.685 45.764 45.100 -0.036 0.000 0.782 252 G HN 0.449 nan 8.290 nan 0.000 0.554 253 K N 0.260 120.635 120.400 -0.040 0.000 2.609 253 K HA -0.066 4.254 4.320 0.000 0.000 0.274 253 K C -0.067 176.508 176.600 -0.041 0.000 0.977 253 K CA 0.831 57.093 56.287 -0.043 0.000 1.008 253 K CB 0.392 32.871 32.500 -0.036 0.000 0.843 253 K HN 0.307 nan 8.250 nan 0.000 0.504 254 I N 1.310 121.853 120.570 -0.046 0.000 2.533 254 I HA 0.112 4.282 4.170 0.000 0.000 0.290 254 I C -0.580 175.511 176.117 -0.043 0.000 1.056 254 I CA -0.841 60.432 61.300 -0.045 0.000 1.057 254 I CB 2.206 40.173 38.000 -0.055 0.000 1.240 254 I HN 0.292 nan 8.210 nan 0.000 0.423 255 D N 5.744 126.122 120.400 -0.035 0.000 2.280 255 D HA 0.344 4.984 4.640 0.000 0.000 0.236 255 D C -0.579 175.700 176.300 -0.035 0.000 1.082 255 D CA -0.108 53.873 54.000 -0.031 0.000 0.834 255 D CB 2.362 43.150 40.800 -0.021 0.000 1.100 255 D HN 0.016 nan 8.370 nan 0.000 0.486 256 V N 2.499 122.389 119.914 -0.040 0.000 2.347 256 V HA 0.250 4.370 4.120 0.000 0.000 0.280 256 V C 0.379 176.456 176.094 -0.028 0.000 1.021 256 V CA -0.789 61.481 62.300 -0.049 0.000 0.847 256 V CB 1.219 33.001 31.823 -0.068 0.000 0.990 256 V HN 0.575 nan 8.190 nan 0.000 0.444 257 S N 6.659 122.349 115.700 -0.016 0.000 2.475 257 S HA 0.788 5.258 4.470 0.000 0.000 0.281 257 S C -0.404 174.205 174.600 0.015 0.000 1.198 257 S CA -0.605 57.597 58.200 0.003 0.000 1.063 257 S CB 0.939 64.147 63.200 0.013 0.000 0.972 257 S HN 0.722 nan 8.310 nan 0.000 0.486 258 I N -0.770 119.812 120.570 0.020 0.000 2.957 258 I HA 0.795 4.965 4.170 0.000 0.000 0.310 258 I C -0.589 175.553 176.117 0.042 0.000 1.063 258 I CA -1.070 60.252 61.300 0.037 0.000 1.033 258 I CB 2.104 40.121 38.000 0.029 0.000 1.230 258 I HN 0.578 nan 8.210 nan 0.000 0.447 259 E N 1.483 121.717 120.200 0.055 0.000 2.413 259 E HA 0.627 4.977 4.350 0.000 0.000 0.277 259 E C -1.224 175.398 176.600 0.036 0.000 0.958 259 E CA -1.209 55.219 56.400 0.046 0.000 0.779 259 E CB 2.450 32.186 29.700 0.060 0.000 1.278 259 E HN 0.866 nan 8.360 nan 0.000 0.456 260 A N 0.843 123.671 122.820 0.014 0.000 2.407 260 A HA 0.449 4.769 4.320 0.000 0.000 0.248 260 A C 1.056 178.621 177.584 -0.031 0.000 1.082 260 A CA 0.666 52.691 52.037 -0.019 0.000 0.785 260 A CB 0.536 19.522 19.000 -0.023 0.000 1.020 260 A HN 0.752 nan 8.150 nan 0.000 0.489 261 A N 1.531 124.276 122.820 -0.125 0.000 2.024 261 A HA -0.045 4.275 4.320 0.000 0.000 0.220 261 A C 1.962 179.497 177.584 -0.081 0.000 1.164 261 A CA 2.139 54.050 52.037 -0.210 0.000 0.643 261 A CB -0.496 18.085 19.000 -0.698 0.000 0.806 261 A HN 0.814 nan 8.150 nan 0.000 0.451 262 S N -0.809 114.849 115.700 -0.070 0.000 2.671 262 S HA 0.431 4.901 4.470 0.000 0.000 0.220 262 S C 0.757 175.358 174.600 0.003 0.000 0.951 262 S CA 0.605 58.790 58.200 -0.025 0.000 0.932 262 S CB -0.587 62.593 63.200 -0.034 0.000 0.777 262 S HN 1.657 nan 8.310 nan 0.000 0.508 263 G N 0.328 109.137 108.800 0.014 0.000 2.719 263 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 263 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 263 G C 0.112 175.022 174.900 0.016 0.000 1.201 263 G CA -0.750 44.365 45.100 0.025 0.000 0.768 263 G HN 1.177 nan 8.290 nan 0.000 0.629 264 G N 0.838 109.651 108.800 0.021 0.000 2.741 264 G HA2 0.271 4.231 3.960 0.000 0.000 0.222 264 G HA3 0.271 4.231 3.960 0.000 0.000 0.222 264 G C 0.560 175.468 174.900 0.014 0.000 1.364 264 G CA 1.095 46.205 45.100 0.016 0.000 0.866 264 G HN 2.422 nan 8.290 nan 0.000 0.555 265 K N -2.013 118.393 120.400 0.011 0.000 3.117 265 K HA -0.024 4.296 4.320 0.000 0.000 0.269 265 K C 0.744 177.352 176.600 0.013 0.000 1.098 265 K CA 1.375 57.668 56.287 0.009 0.000 0.785 265 K CB -1.599 30.904 32.500 0.005 0.000 1.242 265 K HN 2.316 nan 8.250 nan 0.000 0.491 266 A N 1.467 124.296 122.820 0.016 0.000 2.488 266 A HA 0.258 4.578 4.320 0.000 0.000 0.249 266 A C 0.205 177.797 177.584 0.014 0.000 1.083 266 A CA 0.444 52.492 52.037 0.019 0.000 0.768 266 A CB 0.208 19.220 19.000 0.021 0.000 1.017 266 A HN 0.501 nan 8.150 nan 0.000 0.496 267 E N 0.553 120.762 120.200 0.014 0.000 2.442 267 E HA 0.746 5.096 4.350 0.000 0.000 0.261 267 E C -1.584 175.021 176.600 0.007 0.000 0.935 267 E CA -1.005 55.400 56.400 0.009 0.000 0.856 267 E CB 1.946 31.651 29.700 0.008 0.000 1.571 267 E HN 0.338 nan 8.360 nan 0.000 0.431 268 V N 1.754 121.669 119.914 0.002 0.000 2.697 268 V HA 0.256 4.376 4.120 0.000 0.000 0.300 268 V C -1.346 174.742 176.094 -0.009 0.000 1.115 268 V CA -0.751 61.547 62.300 -0.003 0.000 0.912 268 V CB 1.626 33.447 31.823 -0.004 0.000 1.024 268 V HN 0.456 nan 8.190 nan 0.000 0.431 269 I N 3.108 123.669 120.570 -0.015 0.000 2.525 269 I HA 0.623 4.793 4.170 0.000 0.000 0.301 269 I C 0.448 176.547 176.117 -0.029 0.000 0.992 269 I CA -0.254 61.034 61.300 -0.021 0.000 1.162 269 I CB 1.982 39.968 38.000 -0.023 0.000 1.332 269 I HN 0.518 nan 8.210 nan 0.000 0.458 270 T N 4.873 119.409 114.554 -0.031 0.000 2.856 270 T HA 0.656 5.006 4.350 0.000 0.000 0.283 270 T C -0.348 174.324 174.700 -0.046 0.000 1.008 270 T CA -0.383 61.696 62.100 -0.036 0.000 0.997 270 T CB 1.483 70.333 68.868 -0.030 0.000 0.992 270 T HN 0.865 nan 8.240 nan 0.000 0.454 271 C N 0.876 120.143 119.300 -0.055 0.000 3.241 271 C HA 0.630 5.090 4.460 0.000 0.000 0.312 271 C C 0.697 175.642 174.990 -0.075 0.000 1.350 271 C CA -0.844 58.133 59.018 -0.069 0.000 1.415 271 C CB 0.789 28.481 27.740 -0.079 0.000 1.770 271 C HN 0.822 nan 8.230 nan 0.000 0.466 272 D N 0.188 120.534 120.400 -0.090 0.000 2.216 272 D HA 0.184 4.824 4.640 0.000 0.000 0.208 272 D C 0.290 176.520 176.300 -0.116 0.000 0.960 272 D CA 1.058 55.000 54.000 -0.097 0.000 0.861 272 D CB 0.257 40.993 40.800 -0.106 0.000 0.985 272 D HN 0.468 nan 8.370 nan 0.000 0.493 273 V N 1.167 120.996 119.914 -0.141 0.000 2.656 273 V HA 0.385 4.505 4.120 0.000 0.000 0.307 273 V C -1.264 174.748 176.094 -0.135 0.000 1.051 273 V CA -1.006 61.199 62.300 -0.159 0.000 0.893 273 V CB 2.453 34.131 31.823 -0.242 0.000 0.999 273 V HN -0.024 nan 8.190 nan 0.000 0.426 274 L N 5.987 127.142 121.223 -0.114 0.000 2.319 274 L HA 0.669 5.009 4.340 0.000 0.000 0.281 274 L C -0.935 175.884 176.870 -0.085 0.000 1.005 274 L CA -0.400 54.381 54.840 -0.098 0.000 0.828 274 L CB 1.375 43.378 42.059 -0.094 0.000 1.227 274 L HN 0.631 nan 8.230 nan 0.000 0.415 275 L N 6.965 128.146 121.223 -0.068 0.000 2.257 275 L HA 0.542 4.882 4.340 0.000 0.000 0.290 275 L C -0.982 175.880 176.870 -0.013 0.000 1.044 275 L CA -0.107 54.715 54.840 -0.031 0.000 0.810 275 L CB 1.357 43.416 42.059 -0.001 0.000 1.193 275 L HN 0.387 nan 8.230 nan 0.000 0.425 276 V N 5.493 125.405 119.914 -0.002 0.000 2.318 276 V HA 0.321 4.441 4.120 0.000 0.000 0.271 276 V C 0.013 176.148 176.094 0.069 0.000 1.030 276 V CA -0.319 61.990 62.300 0.016 0.000 0.844 276 V CB 0.582 32.419 31.823 0.022 0.000 1.015 276 V HN 1.001 nan 8.190 nan 0.000 0.460 277 C N 4.042 123.397 119.300 0.093 0.000 3.493 277 C HA 0.477 4.937 4.460 0.000 0.000 0.228 277 C C 0.940 176.009 174.990 0.132 0.000 1.227 277 C CA -0.818 58.267 59.018 0.112 0.000 1.291 277 C CB -1.132 26.673 27.740 0.109 0.000 1.820 277 C HN 0.853 nan 8.230 nan 0.000 0.547 278 I N -0.103 120.560 120.570 0.155 0.000 3.684 278 I HA 0.625 4.795 4.170 0.000 0.000 0.304 278 I C 0.837 177.020 176.117 0.110 0.000 1.278 278 I CA 0.728 62.123 61.300 0.158 0.000 1.272 278 I CB -0.131 38.004 38.000 0.226 0.000 1.029 278 I HN 0.845 nan 8.210 nan 0.000 0.458 279 G N 1.064 109.924 108.800 0.100 0.000 2.368 279 G HA2 0.293 4.253 3.960 0.000 0.000 0.302 279 G HA3 0.293 4.253 3.960 0.000 0.000 0.302 279 G C -1.457 173.487 174.900 0.072 0.000 1.329 279 G CA -1.114 44.034 45.100 0.080 0.000 0.935 279 G HN 0.201 nan 8.290 nan 0.000 0.590 280 R N -0.533 120.005 120.500 0.063 0.000 2.795 280 R HA 0.793 5.133 4.340 0.000 0.000 0.275 280 R C -0.089 176.245 176.300 0.056 0.000 0.981 280 R CA -1.012 55.123 56.100 0.059 0.000 0.917 280 R CB 2.612 32.946 30.300 0.056 0.000 1.202 280 R HN 0.892 nan 8.270 nan 0.000 0.469 281 R N 0.366 120.906 120.500 0.066 0.000 2.774 281 R HA 0.532 4.872 4.340 0.000 0.000 0.272 281 R C -2.917 173.441 176.300 0.096 0.000 1.000 281 R CA -2.170 53.971 56.100 0.067 0.000 0.906 281 R CB 1.680 32.017 30.300 0.061 0.000 1.227 281 R HN 0.296 nan 8.270 nan 0.000 0.468 282 P HA -0.059 nan 4.420 nan 0.000 0.265 282 P C -1.195 176.200 177.300 0.158 0.000 1.193 282 P CA 0.210 63.370 63.100 0.101 0.000 0.765 282 P CB 0.287 32.019 31.700 0.054 0.000 0.823 283 F N 4.192 124.156 119.950 0.023 0.000 2.388 283 F HA 0.390 4.917 4.527 0.000 0.000 0.358 283 F C 0.535 176.353 175.800 0.030 0.000 1.122 283 F CA -0.143 57.875 58.000 0.031 0.000 1.056 283 F CB 1.193 40.211 39.000 0.030 0.000 1.155 283 F HN 0.328 nan 8.300 nan 0.000 0.461 284 T N 1.503 115.735 114.554 -0.536 0.000 3.475 284 T HA 0.161 4.511 4.350 0.000 0.000 0.310 284 T C 0.023 174.450 174.700 -0.455 0.000 0.963 284 T CA -0.660 61.198 62.100 -0.404 0.000 0.985 284 T CB -0.422 68.347 68.868 -0.165 0.000 1.198 284 T HN 0.575 nan 8.240 nan 0.000 0.508 285 K N 2.303 122.227 120.400 -0.794 0.000 2.447 285 K HA 0.083 4.403 4.320 0.000 0.000 0.281 285 K C 0.026 176.556 176.600 -0.118 0.000 1.031 285 K CA 0.200 56.247 56.287 -0.399 0.000 1.019 285 K CB -0.058 32.231 32.500 -0.351 0.000 0.918 285 K HN 0.188 nan 8.250 nan 0.000 0.476 286 N N 2.401 121.076 118.700 -0.042 0.000 2.725 286 N HA -0.222 4.518 4.740 0.000 0.000 0.249 286 N C 0.038 175.615 175.510 0.113 0.000 1.103 286 N CA 0.843 53.912 53.050 0.033 0.000 0.707 286 N CB -1.060 37.429 38.487 0.004 0.000 1.043 286 N HN 0.590 nan 8.380 nan 0.000 0.553 287 L N -0.620 120.625 121.223 0.036 0.000 2.529 287 L HA 0.280 4.620 4.340 0.000 0.000 0.223 287 L C 1.635 178.521 176.870 0.028 0.000 1.113 287 L CA 1.695 56.558 54.840 0.039 0.000 0.861 287 L CB -0.066 41.978 42.059 -0.025 0.000 1.012 287 L HN 0.492 nan 8.230 nan 0.000 0.461 288 G N -1.405 107.403 108.800 0.013 0.000 2.157 288 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 288 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 288 G C 1.012 175.910 174.900 -0.004 0.000 0.982 288 G CA 0.467 45.571 45.100 0.007 0.000 0.650 288 G HN 0.330 nan 8.290 nan 0.000 0.527 289 L N -0.104 121.111 121.223 -0.013 0.000 2.012 289 L HA -0.081 4.259 4.340 0.000 0.000 0.210 289 L C 2.644 179.504 176.870 -0.017 0.000 1.073 289 L CA 2.317 57.147 54.840 -0.017 0.000 0.748 289 L CB -0.475 41.569 42.059 -0.025 0.000 0.891 289 L HN 0.458 nan 8.230 nan 0.000 0.431 290 E N 0.504 120.693 120.200 -0.019 0.000 2.070 290 E HA -0.268 4.082 4.350 0.000 0.000 0.197 290 E C 2.098 178.690 176.600 -0.013 0.000 1.004 290 E CA 1.573 57.963 56.400 -0.017 0.000 0.805 290 E CB -0.007 29.682 29.700 -0.018 0.000 0.744 290 E HN 0.295 nan 8.360 nan 0.000 0.451 291 E N -0.387 119.806 120.200 -0.010 0.000 2.150 291 E HA -0.103 4.247 4.350 0.000 0.000 0.193 291 E C 1.860 178.455 176.600 -0.008 0.000 0.985 291 E CA 0.587 56.982 56.400 -0.008 0.000 0.814 291 E CB -0.076 29.621 29.700 -0.005 0.000 0.752 291 E HN 0.287 nan 8.360 nan 0.000 0.466 292 L N -0.514 120.704 121.223 -0.009 0.000 2.478 292 L HA 0.089 4.429 4.340 0.000 0.000 0.223 292 L C 1.525 178.386 176.870 -0.014 0.000 1.140 292 L CA 1.160 55.994 54.840 -0.010 0.000 0.842 292 L CB -0.387 41.667 42.059 -0.009 0.000 0.953 292 L HN 0.245 nan 8.230 nan 0.000 0.452 293 G N -0.416 108.375 108.800 -0.015 0.000 2.132 293 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 293 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 293 G C 0.407 175.295 174.900 -0.020 0.000 0.989 293 G CA -0.069 45.020 45.100 -0.017 0.000 0.676 293 G HN 0.280 nan 8.290 nan 0.000 0.522 294 I N 2.046 122.604 120.570 -0.021 0.000 2.269 294 I HA 0.208 4.378 4.170 0.000 0.000 0.293 294 I C 0.558 176.661 176.117 -0.023 0.000 1.106 294 I CA -0.326 60.960 61.300 -0.024 0.000 1.248 294 I CB 0.357 38.343 38.000 -0.023 0.000 1.444 294 I HN 0.196 nan 8.210 nan 0.000 0.497 295 E N 6.369 126.555 120.200 -0.024 0.000 2.354 295 E HA 0.381 4.731 4.350 0.000 0.000 0.269 295 E C -0.553 176.033 176.600 -0.023 0.000 1.036 295 E CA -0.528 55.858 56.400 -0.023 0.000 0.876 295 E CB 1.475 31.162 29.700 -0.021 0.000 1.009 295 E HN 0.473 nan 8.360 nan 0.000 0.416 296 L N 2.213 123.423 121.223 -0.023 0.000 2.421 296 L HA 0.178 4.518 4.340 0.000 0.000 0.263 296 L C 0.554 177.411 176.870 -0.021 0.000 1.122 296 L CA -0.851 53.976 54.840 -0.022 0.000 0.804 296 L CB 0.455 42.501 42.059 -0.022 0.000 1.150 296 L HN 0.634 nan 8.230 nan 0.000 0.457 297 D N 0.445 120.834 120.400 -0.020 0.000 2.411 297 D HA 0.164 4.804 4.640 0.000 0.000 0.251 297 D C -2.039 174.251 176.300 -0.018 0.000 1.201 297 D CA -1.971 52.017 54.000 -0.020 0.000 0.996 297 D CB 0.205 40.991 40.800 -0.023 0.000 1.101 297 D HN 0.137 nan 8.370 nan 0.000 0.504 298 P HA -0.128 nan 4.420 nan 0.000 0.217 298 P C 0.773 178.065 177.300 -0.015 0.000 1.148 298 P CA 1.495 64.585 63.100 -0.016 0.000 0.834 298 P CB 0.111 31.801 31.700 -0.016 0.000 0.783 299 R N -1.975 118.517 120.500 -0.013 0.000 2.334 299 R HA 0.308 4.648 4.340 0.000 0.000 0.220 299 R C 1.179 177.477 176.300 -0.003 0.000 0.917 299 R CA 0.606 56.701 56.100 -0.009 0.000 1.073 299 R CB -0.330 29.965 30.300 -0.008 0.000 1.056 299 R HN 0.147 nan 8.270 nan 0.000 0.506 300 G N 1.479 110.275 108.800 -0.007 0.000 2.143 300 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 300 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 300 G C -0.033 174.865 174.900 -0.002 0.000 0.981 300 G CA -0.124 44.974 45.100 -0.005 0.000 0.665 300 G HN 0.227 nan 8.290 nan 0.000 0.528 301 R N -0.487 120.011 120.500 -0.004 0.000 2.532 301 R HA 0.719 5.059 4.340 0.000 0.000 0.272 301 R C 0.808 177.104 176.300 -0.006 0.000 1.032 301 R CA -0.599 55.501 56.100 -0.000 0.000 1.089 301 R CB 0.757 31.054 30.300 -0.005 0.000 1.098 301 R HN 0.265 nan 8.270 nan 0.000 0.526 302 I N 3.525 124.097 120.570 0.003 0.000 2.337 302 I HA 0.225 4.395 4.170 0.000 0.000 0.291 302 I C -1.948 174.163 176.117 -0.010 0.000 1.046 302 I CA -2.092 59.207 61.300 -0.002 0.000 1.324 302 I CB 1.288 39.296 38.000 0.013 0.000 1.409 302 I HN 0.238 nan 8.210 nan 0.000 0.494 303 P HA 0.072 nan 4.420 nan 0.000 0.267 303 P C -0.908 176.361 177.300 -0.052 0.000 1.205 303 P CA 0.008 63.083 63.100 -0.041 0.000 0.765 303 P CB 0.619 32.294 31.700 -0.041 0.000 0.828 304 V N 0.488 120.354 119.914 -0.080 0.000 2.971 304 V HA 0.650 4.770 4.120 0.000 0.000 0.309 304 V C -0.317 175.670 176.094 -0.179 0.000 1.130 304 V CA -1.130 61.102 62.300 -0.112 0.000 0.964 304 V CB 2.087 33.860 31.823 -0.084 0.000 1.029 304 V HN 0.506 nan 8.190 nan 0.000 0.427 305 N N 1.676 120.273 118.700 -0.172 0.000 2.443 305 N HA 0.282 5.022 4.740 0.000 0.000 0.294 305 N C 0.950 176.314 175.510 -0.243 0.000 1.289 305 N CA 0.502 53.452 53.050 -0.166 0.000 0.966 305 N CB -0.425 37.997 38.487 -0.108 0.000 1.122 305 N HN 0.672 nan 8.380 nan 0.000 0.569 306 T N -0.241 114.222 114.554 -0.152 0.000 2.778 306 T HA -0.100 4.250 4.350 0.000 0.000 0.269 306 T C 1.104 175.762 174.700 -0.069 0.000 1.050 306 T CA 1.248 63.272 62.100 -0.128 0.000 1.137 306 T CB -0.214 68.637 68.868 -0.028 0.000 0.860 306 T HN 0.448 nan 8.240 nan 0.000 0.468 307 R N 0.003 120.516 120.500 0.023 0.000 2.388 307 R HA 0.290 4.630 4.340 0.000 0.000 0.247 307 R C -0.066 176.506 176.300 0.454 0.000 0.931 307 R CA -0.212 56.038 56.100 0.250 0.000 1.082 307 R CB -0.406 30.030 30.300 0.226 0.000 1.135 307 R HN 0.348 nan 8.270 nan 0.000 0.525 308 F N 0.697 120.715 119.950 0.113 0.000 2.926 308 F HA -0.262 4.265 4.527 0.000 0.000 0.288 308 F C -0.013 175.830 175.800 0.071 0.000 0.756 308 F CA 0.645 58.724 58.000 0.132 0.000 1.292 308 F CB -2.009 37.106 39.000 0.191 0.000 1.482 308 F HN 0.157 nan 8.300 nan 0.000 0.400 309 Q N 0.090 119.846 119.800 -0.074 0.000 2.235 309 Q HA 0.536 4.876 4.340 0.000 0.000 0.250 309 Q C 0.907 176.781 176.000 -0.210 0.000 0.909 309 Q CA 0.028 55.587 55.803 -0.407 0.000 0.910 309 Q CB 1.692 30.130 28.738 -0.501 0.000 1.223 309 Q HN 0.358 nan 8.270 nan 0.000 0.432 310 T N -1.915 112.520 114.554 -0.198 0.000 2.833 310 T HA 0.158 4.508 4.350 0.000 0.000 0.292 310 T C 0.957 175.587 174.700 -0.117 0.000 1.031 310 T CA -0.626 61.407 62.100 -0.111 0.000 0.937 310 T CB 0.563 69.388 68.868 -0.072 0.000 1.256 310 T HN 0.637 nan 8.240 nan 0.000 0.551 311 K N -0.756 119.596 120.400 -0.080 0.000 2.442 311 K HA 0.042 4.362 4.320 0.000 0.000 0.198 311 K C 0.123 176.680 176.600 -0.071 0.000 1.044 311 K CA 0.635 56.881 56.287 -0.069 0.000 0.948 311 K CB -0.186 32.285 32.500 -0.049 0.000 0.762 311 K HN 0.462 nan 8.250 nan 0.000 0.472 312 I N 2.647 123.167 120.570 -0.082 0.000 2.337 312 I HA 0.120 4.290 4.170 0.000 0.000 0.285 312 I C -1.702 174.341 176.117 -0.123 0.000 1.041 312 I CA -2.815 58.440 61.300 -0.075 0.000 1.199 312 I CB 0.871 38.841 38.000 -0.050 0.000 1.370 312 I HN -0.071 nan 8.210 nan 0.000 0.470 313 P HA -0.253 nan 4.420 nan 0.000 0.219 313 P C 0.755 177.922 177.300 -0.223 0.000 1.153 313 P CA 1.815 64.815 63.100 -0.167 0.000 0.865 313 P CB 0.102 31.754 31.700 -0.081 0.000 0.788 314 N N -0.688 117.956 118.700 -0.094 0.000 2.280 314 N HA 0.035 4.775 4.740 0.000 0.000 0.192 314 N C 0.452 176.010 175.510 0.081 0.000 1.109 314 N CA -0.072 53.000 53.050 0.037 0.000 0.855 314 N CB -0.242 38.283 38.487 0.062 0.000 0.974 314 N HN 0.237 nan 8.380 nan 0.000 0.482 315 I N 1.664 122.199 120.570 -0.060 0.000 2.339 315 I HA 0.264 4.434 4.170 0.000 0.000 0.290 315 I C -0.734 175.349 176.117 -0.056 0.000 0.994 315 I CA -0.805 60.510 61.300 0.025 0.000 1.191 315 I CB 0.583 38.582 38.000 -0.003 0.000 1.343 315 I HN -0.143 nan 8.210 nan 0.000 0.458 316 Y N 4.492 124.797 120.300 0.008 0.000 2.602 316 Y HA 0.825 5.375 4.550 0.000 0.000 0.330 316 Y C 0.240 176.170 175.900 0.050 0.000 1.114 316 Y CA -1.117 57.009 58.100 0.043 0.000 1.182 316 Y CB 1.767 40.254 38.460 0.044 0.000 1.305 316 Y HN 0.519 nan 8.280 nan 0.000 0.502 317 A N 1.592 124.574 122.820 0.271 0.000 2.488 317 A HA 0.839 5.159 4.320 0.000 0.000 0.298 317 A C -1.264 176.475 177.584 0.259 0.000 1.044 317 A CA -0.526 51.626 52.037 0.191 0.000 0.693 317 A CB 0.906 19.981 19.000 0.125 0.000 1.272 317 A HN 0.764 nan 8.150 nan 0.000 0.402 318 I N -1.138 119.524 120.570 0.154 0.000 3.354 318 I HA 0.971 5.141 4.170 0.000 0.000 0.316 318 I C 0.625 176.788 176.117 0.076 0.000 1.182 318 I CA -0.328 61.039 61.300 0.112 0.000 0.942 318 I CB 1.682 39.630 38.000 -0.086 0.000 1.299 318 I HN 2.054 nan 8.210 nan 0.000 0.473 319 G N 1.646 110.477 108.800 0.052 0.000 2.569 319 G HA2 -0.255 3.705 3.960 0.000 0.000 0.259 319 G HA3 -0.255 3.705 3.960 0.000 0.000 0.259 319 G C 0.090 175.022 174.900 0.053 0.000 1.263 319 G CA 0.668 45.791 45.100 0.038 0.000 0.928 319 G HN 0.879 nan 8.290 nan 0.000 0.572 320 D N 0.118 120.542 120.400 0.040 0.000 2.315 320 D HA -0.077 4.563 4.640 0.000 0.000 0.211 320 D C 2.594 178.926 176.300 0.053 0.000 0.977 320 D CA 1.854 55.879 54.000 0.041 0.000 0.894 320 D CB -0.286 40.541 40.800 0.045 0.000 0.910 320 D HN 0.994 nan 8.370 nan 0.000 0.490 321 V N -1.885 118.068 119.914 0.064 0.000 3.461 321 V HA 0.066 4.186 4.120 0.000 0.000 0.267 321 V C 0.990 177.116 176.094 0.052 0.000 1.186 321 V CA 0.216 62.552 62.300 0.060 0.000 1.154 321 V CB -0.891 30.968 31.823 0.061 0.000 0.802 321 V HN 0.011 nan 8.190 nan 0.000 0.474 322 V N -2.830 117.122 119.914 0.065 0.000 3.158 322 V HA 0.979 5.099 4.120 0.000 0.000 0.315 322 V C 0.547 176.650 176.094 0.014 0.000 1.148 322 V CA -0.885 61.450 62.300 0.058 0.000 1.042 322 V CB 1.055 32.958 31.823 0.133 0.000 1.101 322 V HN 0.531 nan 8.190 nan 0.000 0.448 323 A N 0.332 123.132 122.820 -0.033 0.000 2.521 323 A HA 0.630 4.950 4.320 0.000 0.000 0.237 323 A C 0.961 178.423 177.584 -0.202 0.000 1.087 323 A CA 0.835 52.806 52.037 -0.109 0.000 0.777 323 A CB -0.833 18.083 19.000 -0.141 0.000 1.035 323 A HN 3.025 nan 8.150 nan 0.000 0.510 324 G N 0.013 108.644 108.800 -0.281 0.000 2.555 324 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 324 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 324 G C -2.938 171.860 174.900 -0.170 0.000 1.275 324 G CA -0.408 44.441 45.100 -0.417 0.000 0.871 324 G HN 1.002 nan 8.290 nan 0.000 0.603 325 P HA 0.286 nan 4.420 nan 0.000 0.268 325 P C 0.324 177.600 177.300 -0.039 0.000 1.204 325 P CA -0.039 63.040 63.100 -0.035 0.000 0.768 325 P CB 0.451 32.149 31.700 -0.003 0.000 0.842 326 M N 3.859 123.447 119.600 -0.020 0.000 3.442 326 M HA 0.180 4.660 4.480 0.000 0.000 0.232 326 M C -0.146 176.129 176.300 -0.042 0.000 1.508 326 M CA 0.550 55.840 55.300 -0.017 0.000 1.647 326 M CB -0.837 31.770 32.600 0.012 0.000 1.126 326 M HN 0.213 nan 8.290 nan 0.000 0.557 327 L N -0.483 120.673 121.223 -0.111 0.000 2.354 327 L HA 0.631 4.971 4.340 0.000 0.000 0.264 327 L C 1.070 177.799 176.870 -0.234 0.000 1.008 327 L CA -0.650 54.064 54.840 -0.210 0.000 0.819 327 L CB 1.767 43.562 42.059 -0.440 0.000 1.339 327 L HN 0.487 nan 8.230 nan 0.000 0.420 328 A N 0.736 123.460 122.820 -0.159 0.000 1.845 328 A HA -0.197 4.123 4.320 0.000 0.000 0.215 328 A C 2.031 179.570 177.584 -0.076 0.000 1.195 328 A CA 1.890 53.892 52.037 -0.057 0.000 0.616 328 A CB -0.969 18.060 19.000 0.048 0.000 0.832 328 A HN 0.964 nan 8.150 nan 0.000 0.443 329 H N -0.717 118.353 119.070 0.000 0.000 2.457 329 H HA -0.106 4.450 4.556 0.000 0.000 0.297 329 H C 1.748 177.067 175.328 -0.015 0.000 1.092 329 H CA 1.476 57.514 56.048 -0.016 0.000 1.309 329 H CB -0.427 29.324 29.762 -0.018 0.000 1.382 329 H HN 0.461 nan 8.280 nan 0.000 0.535 330 K N 1.784 122.000 120.400 -0.306 0.000 2.025 330 K HA -0.043 4.277 4.320 0.000 0.000 0.207 330 K C 2.402 178.972 176.600 -0.051 0.000 1.049 330 K CA 1.263 57.485 56.287 -0.109 0.000 0.933 330 K CB -0.346 32.090 32.500 -0.106 0.000 0.714 330 K HN 0.310 nan 8.250 nan 0.000 0.438 331 A N 1.544 124.322 122.820 -0.071 0.000 1.883 331 A HA -0.198 4.122 4.320 0.000 0.000 0.217 331 A C 2.036 179.563 177.584 -0.095 0.000 1.186 331 A CA 1.869 53.870 52.037 -0.059 0.000 0.624 331 A CB -0.546 18.430 19.000 -0.040 0.000 0.822 331 A HN 0.532 nan 8.150 nan 0.000 0.444 332 E N -0.398 119.748 120.200 -0.089 0.000 2.038 332 E HA -0.240 4.110 4.350 0.000 0.000 0.195 332 E C 1.748 178.271 176.600 -0.129 0.000 1.000 332 E CA 1.441 57.768 56.400 -0.122 0.000 0.803 332 E CB -0.267 29.378 29.700 -0.092 0.000 0.750 332 E HN 0.578 nan 8.360 nan 0.000 0.448 333 D N 0.409 120.751 120.400 -0.096 0.000 2.116 333 D HA -0.167 4.473 4.640 0.000 0.000 0.193 333 D C 1.765 177.948 176.300 -0.195 0.000 0.998 333 D CA 1.201 55.133 54.000 -0.112 0.000 0.836 333 D CB -0.067 40.686 40.800 -0.079 0.000 0.951 333 D HN 0.211 nan 8.370 nan 0.000 0.449 334 E N -0.305 119.748 120.200 -0.245 0.000 2.110 334 E HA -0.091 4.259 4.350 0.000 0.000 0.193 334 E C 2.184 178.484 176.600 -0.501 0.000 0.988 334 E CA 0.946 57.032 56.400 -0.525 0.000 0.804 334 E CB -0.216 29.182 29.700 -0.503 0.000 0.745 334 E HN 0.320 nan 8.360 nan 0.000 0.458 335 G N 1.537 110.157 108.800 -0.299 0.000 2.433 335 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 335 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 335 G C 1.608 176.379 174.900 -0.215 0.000 1.186 335 G CA 0.657 45.614 45.100 -0.239 0.000 0.779 335 G HN 0.100 nan 8.290 nan 0.000 0.543 336 I N 1.660 122.121 120.570 -0.182 0.000 2.099 336 I HA -0.198 3.972 4.170 0.000 0.000 0.239 336 I C 2.797 178.841 176.117 -0.123 0.000 1.066 336 I CA 1.633 62.854 61.300 -0.133 0.000 1.324 336 I CB -0.326 37.610 38.000 -0.106 0.000 1.037 336 I HN 0.346 nan 8.210 nan 0.000 0.401 337 I N -1.352 119.131 120.570 -0.145 0.000 2.614 337 I HA -0.251 3.919 4.170 0.000 0.000 0.258 337 I C 2.741 178.802 176.117 -0.092 0.000 1.189 337 I CA 1.210 62.454 61.300 -0.094 0.000 1.462 337 I CB -0.765 37.196 38.000 -0.065 0.000 1.092 337 I HN 0.365 nan 8.210 nan 0.000 0.442 338 C N 1.702 120.878 119.300 -0.207 0.000 2.453 338 C HA -0.068 4.392 4.460 0.000 0.000 0.277 338 C C 2.948 177.833 174.990 -0.175 0.000 1.262 338 C CA 1.207 60.129 59.018 -0.159 0.000 1.718 338 C CB -0.983 26.603 27.740 -0.257 0.000 2.031 338 C HN 0.610 nan 8.230 nan 0.000 0.480 339 V N -0.533 119.276 119.914 -0.175 0.000 2.548 339 V HA -0.069 4.051 4.120 0.000 0.000 0.249 339 V C 2.216 178.320 176.094 0.017 0.000 1.055 339 V CA 2.254 64.472 62.300 -0.136 0.000 1.065 339 V CB -1.145 30.621 31.823 -0.096 0.000 0.681 339 V HN 0.603 nan 8.190 nan 0.000 0.462 340 E N 1.381 121.584 120.200 0.005 0.000 2.110 340 E HA -0.086 4.264 4.350 0.000 0.000 0.193 340 E C 2.283 178.918 176.600 0.059 0.000 0.988 340 E CA 1.361 57.783 56.400 0.036 0.000 0.804 340 E CB -0.559 29.147 29.700 0.010 0.000 0.745 340 E HN 0.736 nan 8.360 nan 0.000 0.458 341 G N 0.872 109.703 108.800 0.052 0.000 2.402 341 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 341 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 341 G C 1.539 176.503 174.900 0.108 0.000 1.162 341 G CA 0.551 45.706 45.100 0.093 0.000 0.777 341 G HN 0.095 nan 8.290 nan 0.000 0.539 342 M N 0.914 120.543 119.600 0.049 0.000 2.106 342 M HA -0.092 4.388 4.480 0.000 0.000 0.259 342 M C 2.580 179.047 176.300 0.279 0.000 1.068 342 M CA 1.420 56.759 55.300 0.066 0.000 1.100 342 M CB -0.164 32.312 32.600 -0.207 0.000 1.351 342 M HN 0.286 nan 8.290 nan 0.000 0.404 343 A N -0.210 122.794 122.820 0.307 0.000 2.268 343 A HA 0.369 4.689 4.320 0.000 0.000 0.221 343 A C 1.516 179.144 177.584 0.073 0.000 1.287 343 A CA 0.709 52.844 52.037 0.164 0.000 0.902 343 A CB -1.271 17.740 19.000 0.018 0.000 0.877 343 A HN 0.739 nan 8.150 nan 0.000 0.487 344 G N -1.845 107.014 108.800 0.099 0.000 2.179 344 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 344 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 344 G C 0.853 175.785 174.900 0.053 0.000 0.977 344 G CA 0.409 45.549 45.100 0.067 0.000 0.641 344 G HN 1.446 nan 8.290 nan 0.000 0.533 345 G N -0.010 108.822 108.800 0.053 0.000 2.651 345 G HA2 0.691 4.651 3.960 0.000 0.000 0.260 345 G HA3 0.691 4.651 3.960 0.000 0.000 0.260 345 G C 0.571 175.504 174.900 0.055 0.000 1.216 345 G CA 0.470 45.595 45.100 0.042 0.000 0.913 345 G HN 1.528 nan 8.290 nan 0.000 0.535 346 A N -1.213 121.635 122.820 0.047 0.000 2.371 346 A HA 0.562 4.882 4.320 0.000 0.000 0.257 346 A C -0.305 177.330 177.584 0.086 0.000 1.089 346 A CA -0.266 51.808 52.037 0.060 0.000 0.794 346 A CB 0.908 19.932 19.000 0.041 0.000 1.029 346 A HN 0.888 nan 8.150 nan 0.000 0.488 347 V N 4.154 124.139 119.914 0.118 0.000 2.407 347 V HA 0.457 4.577 4.120 0.000 0.000 0.291 347 V C -0.366 175.844 176.094 0.192 0.000 1.018 347 V CA -0.332 62.061 62.300 0.154 0.000 0.842 347 V CB 1.104 33.048 31.823 0.202 0.000 0.996 347 V HN 0.993 nan 8.190 nan 0.000 0.426 348 H N 5.506 124.608 119.070 0.053 0.000 3.026 348 H HA 0.645 5.201 4.556 0.000 0.000 0.352 348 H C -2.119 173.197 175.328 -0.021 0.000 1.090 348 H CA -0.494 55.566 56.048 0.020 0.000 1.268 348 H CB 2.409 32.167 29.762 -0.007 0.000 1.816 348 H HN 0.704 nan 8.280 nan 0.000 0.518 349 I N 4.153 124.309 120.570 -0.691 0.000 2.692 349 I HA 0.184 4.354 4.170 0.000 0.000 0.293 349 I C -1.598 174.045 176.117 -0.789 0.000 1.200 349 I CA -0.580 60.358 61.300 -0.604 0.000 1.036 349 I CB 2.095 39.822 38.000 -0.455 0.000 1.258 349 I HN 0.511 nan 8.210 nan 0.000 0.421 350 D N 6.014 126.089 120.400 -0.541 0.000 2.472 350 D HA 0.230 4.870 4.640 0.000 0.000 0.234 350 D C 0.252 176.417 176.300 -0.225 0.000 1.088 350 D CA -0.092 53.725 54.000 -0.306 0.000 0.882 350 D CB 0.600 41.357 40.800 -0.072 0.000 1.037 350 D HN 0.414 nan 8.370 nan 0.000 0.520 351 Y N 2.077 122.366 120.300 -0.018 0.000 2.403 351 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 351 Y C 2.107 178.022 175.900 0.026 0.000 1.143 351 Y CA 0.784 58.890 58.100 0.010 0.000 1.257 351 Y CB -0.393 38.076 38.460 0.015 0.000 0.984 351 Y HN 0.389 nan 8.280 nan 0.000 0.550 352 N N -0.728 118.058 118.700 0.143 0.000 2.520 352 N HA -0.109 4.631 4.740 0.000 0.000 0.185 352 N C 0.565 176.124 175.510 0.082 0.000 1.068 352 N CA 1.004 54.122 53.050 0.113 0.000 0.911 352 N CB -0.218 38.325 38.487 0.093 0.000 0.961 352 N HN 0.214 nan 8.380 nan 0.000 0.446 353 C N 0.034 119.366 119.300 0.053 0.000 2.778 353 C HA 0.423 4.883 4.460 0.000 0.000 0.294 353 C C 0.141 175.146 174.990 0.025 0.000 1.331 353 C CA -0.800 58.237 59.018 0.032 0.000 1.741 353 C CB -0.979 26.772 27.740 0.017 0.000 2.106 353 C HN 0.012 nan 8.230 nan 0.000 0.603 354 V N 4.789 124.738 119.914 0.058 0.000 2.364 354 V HA 0.279 4.399 4.120 0.000 0.000 0.272 354 V C -1.616 174.502 176.094 0.039 0.000 1.036 354 V CA -1.000 61.353 62.300 0.088 0.000 0.880 354 V CB 0.947 32.863 31.823 0.155 0.000 0.991 354 V HN 0.293 nan 8.190 nan 0.000 0.460 355 P HA 0.344 nan 4.420 nan 0.000 0.274 355 P C -0.586 176.599 177.300 -0.192 0.000 1.256 355 P CA -0.352 62.645 63.100 -0.172 0.000 0.795 355 P CB 1.119 32.679 31.700 -0.233 0.000 1.038 356 S N -0.737 114.620 115.700 -0.572 0.000 2.541 356 S HA 0.576 5.046 4.470 0.000 0.000 0.280 356 S C -0.688 173.464 174.600 -0.746 0.000 1.112 356 S CA -0.551 57.224 58.200 -0.708 0.000 0.925 356 S CB 1.517 63.913 63.200 -1.341 0.000 1.067 356 S HN 0.271 nan 8.310 nan 0.000 0.479 357 V N 2.982 122.617 119.914 -0.465 0.000 2.841 357 V HA 0.579 4.699 4.120 0.000 0.000 0.310 357 V C -1.083 174.805 176.094 -0.343 0.000 1.090 357 V CA -0.636 61.382 62.300 -0.471 0.000 0.930 357 V CB 1.944 33.401 31.823 -0.609 0.000 1.014 357 V HN 0.831 nan 8.190 nan 0.000 0.425 358 I N 3.336 123.700 120.570 -0.343 0.000 2.418 358 I HA 0.365 4.535 4.170 0.000 0.000 0.287 358 I C -0.794 175.204 176.117 -0.198 0.000 1.008 358 I CA -0.483 60.751 61.300 -0.111 0.000 1.104 358 I CB 1.834 39.811 38.000 -0.038 0.000 1.264 358 I HN 0.631 nan 8.210 nan 0.000 0.438 359 Y N 3.864 124.179 120.300 0.025 0.000 2.676 359 Y HA 0.060 4.610 4.550 0.000 0.000 0.331 359 Y C 1.648 177.570 175.900 0.038 0.000 1.128 359 Y CA -0.524 57.582 58.100 0.009 0.000 1.360 359 Y CB -0.552 37.909 38.460 0.002 0.000 1.176 359 Y HN 0.547 nan 8.280 nan 0.000 0.518 360 T N -2.769 111.894 114.554 0.181 0.000 2.801 360 T HA 0.173 4.523 4.350 0.000 0.000 0.324 360 T C -0.565 174.216 174.700 0.134 0.000 1.088 360 T CA -0.451 61.781 62.100 0.220 0.000 0.975 360 T CB 0.824 69.931 68.868 0.399 0.000 1.316 360 T HN 0.390 nan 8.240 nan 0.000 0.533 361 H N 1.048 120.148 119.070 0.050 0.000 3.240 361 H HA 0.404 4.960 4.556 0.000 0.000 0.326 361 H C -2.767 172.592 175.328 0.052 0.000 1.015 361 H CA -1.623 54.388 56.048 -0.062 0.000 1.504 361 H CB 1.306 30.894 29.762 -0.291 0.000 1.754 361 H HN 0.477 nan 8.280 nan 0.000 0.505 362 P HA 0.004 nan 4.420 nan 0.000 0.268 362 P C -0.463 176.754 177.300 -0.137 0.000 1.208 362 P CA 0.004 62.943 63.100 -0.270 0.000 0.777 362 P CB 1.514 33.157 31.700 -0.095 0.000 0.875 363 E N 0.076 120.117 120.200 -0.264 0.000 2.318 363 E HA 0.399 4.749 4.350 0.000 0.000 0.265 363 E C -0.609 175.827 176.600 -0.274 0.000 1.069 363 E CA -0.932 55.322 56.400 -0.243 0.000 0.893 363 E CB 1.107 30.647 29.700 -0.268 0.000 1.076 363 E HN 0.196 nan 8.360 nan 0.000 0.414 364 V N 0.778 120.504 119.914 -0.315 0.000 2.638 364 V HA 0.740 4.860 4.120 0.000 0.000 0.306 364 V C -0.736 175.296 176.094 -0.104 0.000 1.052 364 V CA -0.753 61.409 62.300 -0.230 0.000 0.885 364 V CB 1.552 33.133 31.823 -0.405 0.000 0.999 364 V HN 0.759 nan 8.190 nan 0.000 0.424 365 A N 4.273 127.119 122.820 0.043 0.000 2.517 365 A HA 0.944 5.264 4.320 0.000 0.000 0.297 365 A C -1.538 176.144 177.584 0.164 0.000 1.050 365 A CA -0.609 51.397 52.037 -0.052 0.000 0.694 365 A CB 1.441 20.332 19.000 -0.183 0.000 1.277 365 A HN 1.491 nan 8.150 nan 0.000 0.400 366 W N 0.640 121.870 121.300 -0.117 0.000 3.042 366 W HA 0.809 5.469 4.660 0.000 0.000 0.342 366 W C -1.820 174.604 176.519 -0.158 0.000 1.240 366 W CA -1.242 55.992 57.345 -0.185 0.000 1.166 366 W CB 1.294 30.653 29.460 -0.168 0.000 1.469 366 W HN 1.034 nan 8.180 nan 0.000 0.579 367 V N 2.426 122.326 119.914 -0.023 0.000 3.000 367 V HA 0.790 4.910 4.120 0.000 0.000 0.300 367 V C 0.182 176.293 176.094 0.029 0.000 1.251 367 V CA 0.487 62.773 62.300 -0.023 0.000 0.972 367 V CB 1.276 33.064 31.823 -0.058 0.000 1.065 367 V HN 2.194 nan 8.190 nan 0.000 0.431 368 G N 5.642 114.495 108.800 0.090 0.000 2.484 368 G HA2 -0.074 3.886 3.960 0.000 0.000 0.225 368 G HA3 -0.074 3.886 3.960 0.000 0.000 0.225 368 G C -0.852 174.140 174.900 0.153 0.000 1.250 368 G CA -0.011 45.148 45.100 0.098 0.000 0.926 368 G HN 0.907 nan 8.290 nan 0.000 0.581 369 K N 0.768 121.246 120.400 0.130 0.000 2.123 369 K HA 0.661 4.981 4.320 0.000 0.000 0.259 369 K C 0.716 177.430 176.600 0.189 0.000 0.960 369 K CA 0.121 56.481 56.287 0.123 0.000 0.872 369 K CB 1.625 34.144 32.500 0.032 0.000 1.079 369 K HN 1.063 nan 8.250 nan 0.000 0.440 370 S N 0.057 115.787 115.700 0.050 0.000 2.693 370 S HA 0.203 4.673 4.470 0.000 0.000 0.276 370 S C 0.986 175.424 174.600 -0.270 0.000 1.192 370 S CA -0.587 57.500 58.200 -0.189 0.000 0.994 370 S CB 1.245 64.281 63.200 -0.273 0.000 1.012 370 S HN 0.550 nan 8.310 nan 0.000 0.550 371 E N 0.536 120.519 120.200 -0.361 0.000 2.110 371 E HA -0.174 4.176 4.350 0.000 0.000 0.193 371 E C 1.675 178.163 176.600 -0.186 0.000 0.988 371 E CA 1.476 57.670 56.400 -0.344 0.000 0.804 371 E CB -0.174 29.424 29.700 -0.170 0.000 0.745 371 E HN 0.699 nan 8.360 nan 0.000 0.458 372 E N 0.827 120.933 120.200 -0.158 0.000 2.110 372 E HA -0.186 4.164 4.350 0.000 0.000 0.193 372 E C 1.964 178.524 176.600 -0.067 0.000 0.988 372 E CA 1.025 57.367 56.400 -0.095 0.000 0.804 372 E CB -0.076 29.553 29.700 -0.119 0.000 0.745 372 E HN 0.252 nan 8.360 nan 0.000 0.458 373 Q N -0.197 119.554 119.800 -0.081 0.000 2.083 373 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 373 Q C 2.168 178.148 176.000 -0.033 0.000 0.969 373 Q CA 0.871 56.651 55.803 -0.039 0.000 0.838 373 Q CB -0.041 28.685 28.738 -0.020 0.000 0.900 373 Q HN 0.269 nan 8.270 nan 0.000 0.436 374 L N 0.434 121.607 121.223 -0.084 0.000 2.056 374 L HA -0.196 4.144 4.340 0.000 0.000 0.207 374 L C 2.247 179.151 176.870 0.056 0.000 1.078 374 L CA 1.205 56.014 54.840 -0.053 0.000 0.749 374 L CB -0.316 41.593 42.059 -0.250 0.000 0.901 374 L HN 0.134 nan 8.230 nan 0.000 0.433 375 K N -0.076 120.369 120.400 0.074 0.000 2.057 375 K HA -0.244 4.076 4.320 0.000 0.000 0.207 375 K C 2.070 178.705 176.600 0.057 0.000 1.049 375 K CA 1.630 57.983 56.287 0.110 0.000 0.931 375 K CB -0.072 32.486 32.500 0.097 0.000 0.714 375 K HN 0.112 nan 8.250 nan 0.000 0.440 376 E N 1.567 121.785 120.200 0.030 0.000 2.106 376 E HA -0.179 4.171 4.350 0.000 0.000 0.192 376 E C 1.194 177.811 176.600 0.027 0.000 0.984 376 E CA 1.538 57.952 56.400 0.023 0.000 0.806 376 E CB 0.069 29.776 29.700 0.012 0.000 0.750 376 E HN 0.292 nan 8.360 nan 0.000 0.458 377 E N -1.090 119.128 120.200 0.031 0.000 2.435 377 E HA 0.115 4.465 4.350 0.000 0.000 0.195 377 E C 0.831 177.456 176.600 0.041 0.000 1.029 377 E CA 0.423 56.843 56.400 0.034 0.000 0.865 377 E CB 0.128 29.848 29.700 0.033 0.000 0.833 377 E HN 0.422 nan 8.360 nan 0.000 0.510 378 G N 1.392 110.223 108.800 0.052 0.000 2.132 378 G HA2 -0.208 3.752 3.960 0.000 0.000 0.228 378 G HA3 -0.208 3.752 3.960 0.000 0.000 0.228 378 G C 0.036 174.979 174.900 0.070 0.000 1.000 378 G CA -0.277 44.856 45.100 0.055 0.000 0.693 378 G HN 0.105 nan 8.290 nan 0.000 0.515 379 I N 0.809 121.438 120.570 0.098 0.000 2.371 379 I HA 0.421 4.591 4.170 0.000 0.000 0.290 379 I C 0.594 176.830 176.117 0.197 0.000 1.028 379 I CA -1.346 60.027 61.300 0.122 0.000 1.345 379 I CB 1.171 39.239 38.000 0.113 0.000 1.407 379 I HN 0.234 nan 8.210 nan 0.000 0.501 380 E N 6.971 127.250 120.200 0.131 0.000 2.289 380 E HA 0.382 4.732 4.350 0.000 0.000 0.278 380 E C -1.219 175.470 176.600 0.149 0.000 1.032 380 E CA -0.013 56.434 56.400 0.080 0.000 0.854 380 E CB 0.578 30.285 29.700 0.012 0.000 1.046 380 E HN 0.396 nan 8.360 nan 0.000 0.409 381 Y N 0.911 121.216 120.300 0.008 0.000 2.644 381 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 381 Y C -1.079 174.824 175.900 0.005 0.000 1.119 381 Y CA -1.418 56.689 58.100 0.011 0.000 1.060 381 Y CB 0.901 39.372 38.460 0.018 0.000 1.294 381 Y HN 0.381 nan 8.280 nan 0.000 0.472 382 K N 0.687 121.164 120.400 0.128 0.000 2.340 382 K HA 0.874 5.194 4.320 0.000 0.000 0.244 382 K C -1.774 174.935 176.600 0.182 0.000 0.973 382 K CA -1.108 55.207 56.287 0.047 0.000 0.828 382 K CB 2.672 35.186 32.500 0.023 0.000 1.226 382 K HN 0.508 nan 8.250 nan 0.000 0.437 383 V N 0.448 120.431 119.914 0.115 0.000 2.604 383 V HA 0.634 4.754 4.120 0.000 0.000 0.305 383 V C -0.144 175.997 176.094 0.077 0.000 1.043 383 V CA -0.689 61.689 62.300 0.130 0.000 0.888 383 V CB 1.800 33.700 31.823 0.127 0.000 0.995 383 V HN 0.978 nan 8.190 nan 0.000 0.429 384 G N 3.156 111.998 108.800 0.071 0.000 2.590 384 G HA2 0.734 4.694 3.960 0.000 0.000 0.310 384 G HA3 0.734 4.694 3.960 0.000 0.000 0.310 384 G C -1.116 173.818 174.900 0.058 0.000 1.347 384 G CA -0.646 44.489 45.100 0.059 0.000 0.963 384 G HN 0.613 nan 8.290 nan 0.000 0.494 385 K N 0.741 121.186 120.400 0.075 0.000 2.426 385 K HA 0.627 4.947 4.320 0.000 0.000 0.251 385 K C -2.000 174.641 176.600 0.069 0.000 0.941 385 K CA -0.811 55.504 56.287 0.046 0.000 0.808 385 K CB 3.002 35.510 32.500 0.013 0.000 1.265 385 K HN 0.386 nan 8.250 nan 0.000 0.432 386 F N 3.878 123.701 119.950 -0.212 0.000 2.689 386 F HA 0.309 4.836 4.527 0.000 0.000 0.332 386 F C -2.646 172.867 175.800 -0.478 0.000 1.209 386 F CA -1.796 56.005 58.000 -0.332 0.000 1.028 386 F CB 1.794 40.649 39.000 -0.243 0.000 1.291 386 F HN 0.296 nan 8.300 nan 0.000 0.500 387 P HA 0.169 nan 4.420 nan 0.000 0.284 387 P C 0.424 177.473 177.300 -0.418 0.000 1.253 387 P CA -0.078 62.670 63.100 -0.586 0.000 0.800 387 P CB 0.987 32.273 31.700 -0.689 0.000 0.961 388 F N 1.914 121.831 119.950 -0.055 0.000 2.333 388 F HA -0.105 4.422 4.527 0.000 0.000 0.300 388 F C 2.599 178.400 175.800 0.002 0.000 1.083 388 F CA 1.648 59.673 58.000 0.041 0.000 1.395 388 F CB -1.273 37.750 39.000 0.039 0.000 1.056 388 F HN 0.361 nan 8.300 nan 0.000 0.529 389 A N -0.103 122.757 122.820 0.066 0.000 2.024 389 A HA -0.060 4.260 4.320 0.000 0.000 0.220 389 A C 2.250 179.843 177.584 0.016 0.000 1.164 389 A CA 1.657 53.717 52.037 0.037 0.000 0.643 389 A CB -0.987 18.005 19.000 -0.014 0.000 0.806 389 A HN 0.267 nan 8.150 nan 0.000 0.451 390 A N -0.757 121.996 122.820 -0.111 0.000 2.275 390 A HA 0.150 4.470 4.320 0.000 0.000 0.212 390 A C 0.813 178.556 177.584 0.264 0.000 1.201 390 A CA -0.131 51.875 52.037 -0.052 0.000 0.843 390 A CB -0.342 18.392 19.000 -0.445 0.000 0.873 390 A HN 0.533 nan 8.150 nan 0.000 0.492 391 N N 0.186 119.085 118.700 0.333 0.000 2.455 391 N HA 0.131 4.871 4.740 0.000 0.000 0.280 391 N C 0.520 176.178 175.510 0.247 0.000 1.055 391 N CA 0.140 53.423 53.050 0.388 0.000 0.961 391 N CB 1.196 39.943 38.487 0.434 0.000 1.121 391 N HN 0.082 nan 8.380 nan 0.000 0.476 392 S N 3.560 119.382 115.700 0.203 0.000 2.359 392 S HA -0.155 4.315 4.470 0.000 0.000 0.224 392 S C 1.739 176.379 174.600 0.067 0.000 1.035 392 S CA 1.030 59.306 58.200 0.127 0.000 1.018 392 S CB -0.119 63.144 63.200 0.105 0.000 0.876 392 S HN 0.670 nan 8.310 nan 0.000 0.448 393 R N 1.094 121.618 120.500 0.040 0.000 2.066 393 R HA -0.043 4.297 4.340 0.000 0.000 0.232 393 R C 2.440 178.781 176.300 0.068 0.000 1.131 393 R CA 1.243 57.360 56.100 0.028 0.000 0.955 393 R CB -0.500 29.809 30.300 0.015 0.000 0.851 393 R HN 0.375 nan 8.270 nan 0.000 0.432 394 A N 1.140 124.030 122.820 0.117 0.000 1.883 394 A HA -0.231 4.089 4.320 0.000 0.000 0.217 394 A C 2.060 179.705 177.584 0.103 0.000 1.186 394 A CA 1.872 53.975 52.037 0.109 0.000 0.624 394 A CB -0.477 18.642 19.000 0.198 0.000 0.822 394 A HN 0.236 nan 8.150 nan 0.000 0.444 395 K N -0.508 119.962 120.400 0.117 0.000 2.026 395 K HA -0.081 4.239 4.320 0.000 0.000 0.208 395 K C 1.978 178.625 176.600 0.079 0.000 1.048 395 K CA 2.192 58.538 56.287 0.099 0.000 0.929 395 K CB -0.978 31.586 32.500 0.106 0.000 0.713 395 K HN 0.419 nan 8.250 nan 0.000 0.439 396 T N 0.734 115.329 114.554 0.069 0.000 2.881 396 T HA -0.075 4.275 4.350 0.000 0.000 0.270 396 T C 1.122 175.853 174.700 0.052 0.000 1.068 396 T CA 1.539 63.671 62.100 0.053 0.000 1.131 396 T CB -0.280 68.610 68.868 0.037 0.000 0.871 396 T HN 0.253 nan 8.240 nan 0.000 0.479 397 N N 0.448 119.185 118.700 0.061 0.000 2.373 397 N HA 0.371 5.111 4.740 0.000 0.000 0.181 397 N C 0.726 176.285 175.510 0.083 0.000 1.082 397 N CA 0.578 53.669 53.050 0.068 0.000 0.885 397 N CB 0.055 38.583 38.487 0.069 0.000 0.977 397 N HN 0.344 nan 8.380 nan 0.000 0.462 398 A N 0.839 123.707 122.820 0.081 0.000 2.667 398 A HA -0.186 4.134 4.320 0.000 0.000 0.298 398 A C -0.329 177.318 177.584 0.106 0.000 1.483 398 A CA 0.961 53.050 52.037 0.088 0.000 0.738 398 A CB -1.885 17.164 19.000 0.082 0.000 1.067 398 A HN 0.289 nan 8.150 nan 0.000 0.451 399 D N -0.198 120.262 120.400 0.100 0.000 2.381 399 D HA 0.431 5.071 4.640 0.000 0.000 0.245 399 D C 0.765 177.100 176.300 0.057 0.000 1.297 399 D CA 0.550 54.613 54.000 0.104 0.000 0.931 399 D CB 0.296 41.165 40.800 0.116 0.000 1.334 399 D HN 0.636 nan 8.370 nan 0.000 0.535 400 T N -1.180 113.422 114.554 0.080 0.000 3.132 400 T HA 0.269 4.619 4.350 0.000 0.000 0.274 400 T C 0.345 175.120 174.700 0.125 0.000 1.011 400 T CA -0.480 61.686 62.100 0.110 0.000 0.899 400 T CB 0.192 69.128 68.868 0.113 0.000 1.089 400 T HN -0.029 nan 8.240 nan 0.000 0.543 401 D N 1.799 122.248 120.400 0.082 0.000 2.382 401 D HA 0.528 5.168 4.640 0.000 0.000 0.240 401 D C 1.218 177.614 176.300 0.159 0.000 1.146 401 D CA 1.629 55.686 54.000 0.094 0.000 0.897 401 D CB 0.392 41.234 40.800 0.069 0.000 1.197 401 D HN 0.586 nan 8.370 nan 0.000 0.432 402 G N -0.117 108.782 108.800 0.165 0.000 2.681 402 G HA2 0.099 4.059 3.960 0.000 0.000 0.220 402 G HA3 0.099 4.059 3.960 0.000 0.000 0.220 402 G C -0.497 174.541 174.900 0.229 0.000 1.353 402 G CA 0.024 45.259 45.100 0.224 0.000 0.872 402 G HN 0.830 nan 8.290 nan 0.000 0.557 403 M N -3.293 116.413 119.600 0.178 0.000 2.949 403 M HA 0.766 5.246 4.480 0.000 0.000 0.270 403 M C -1.176 175.076 176.300 -0.080 0.000 1.221 403 M CA -1.200 54.034 55.300 -0.110 0.000 0.818 403 M CB 1.806 34.340 32.600 -0.109 0.000 1.635 403 M HN 0.988 nan 8.290 nan 0.000 0.492 404 V N 1.527 121.329 119.914 -0.188 0.000 2.459 404 V HA 0.627 4.747 4.120 0.000 0.000 0.295 404 V C -0.753 175.356 176.094 0.026 0.000 1.029 404 V CA -0.456 61.834 62.300 -0.017 0.000 0.874 404 V CB 1.805 33.616 31.823 -0.020 0.000 0.985 404 V HN 0.771 nan 8.190 nan 0.000 0.438 405 K N 5.221 125.682 120.400 0.101 0.000 2.463 405 K HA 0.583 4.903 4.320 0.000 0.000 0.255 405 K C -1.659 175.030 176.600 0.149 0.000 0.942 405 K CA -0.636 55.712 56.287 0.100 0.000 0.814 405 K CB 1.387 33.940 32.500 0.089 0.000 1.122 405 K HN 0.465 nan 8.250 nan 0.000 0.425 406 I N 5.915 126.539 120.570 0.091 0.000 2.404 406 I HA 0.337 4.507 4.170 0.000 0.000 0.293 406 I C -0.404 175.771 176.117 0.097 0.000 0.992 406 I CA -0.867 60.479 61.300 0.078 0.000 1.149 406 I CB 1.541 39.524 38.000 -0.028 0.000 1.315 406 I HN 0.594 nan 8.210 nan 0.000 0.446 407 L N 5.659 126.947 121.223 0.109 0.000 2.305 407 L HA 0.684 5.024 4.340 0.000 0.000 0.284 407 L C 0.432 177.361 176.870 0.098 0.000 1.013 407 L CA -0.456 54.444 54.840 0.100 0.000 0.819 407 L CB 1.785 43.827 42.059 -0.028 0.000 1.227 407 L HN 0.668 nan 8.230 nan 0.000 0.417 408 G N 1.613 110.496 108.800 0.139 0.000 2.482 408 G HA2 0.343 4.303 3.960 0.000 0.000 0.317 408 G HA3 0.343 4.303 3.960 0.000 0.000 0.317 408 G C -1.154 173.833 174.900 0.145 0.000 1.241 408 G CA -0.387 44.779 45.100 0.110 0.000 0.967 408 G HN 0.392 nan 8.290 nan 0.000 0.482 409 Q N 1.139 121.007 119.800 0.113 0.000 2.300 409 Q HA 0.049 4.389 4.340 0.000 0.000 0.280 409 Q C 1.319 177.370 176.000 0.086 0.000 1.033 409 Q CA 0.080 55.951 55.803 0.114 0.000 0.903 409 Q CB 0.958 29.746 28.738 0.083 0.000 1.195 409 Q HN 0.647 nan 8.270 nan 0.000 0.386 410 K N 1.668 122.113 120.400 0.076 0.000 2.059 410 K HA -0.208 4.112 4.320 0.000 0.000 0.212 410 K C 1.729 178.345 176.600 0.027 0.000 1.050 410 K CA 2.148 58.456 56.287 0.034 0.000 0.927 410 K CB 0.129 32.631 32.500 0.004 0.000 0.714 410 K HN 0.720 nan 8.250 nan 0.000 0.447 411 S N -0.611 115.107 115.700 0.030 0.000 2.427 411 S HA -0.069 4.401 4.470 0.000 0.000 0.224 411 S C 2.073 176.691 174.600 0.030 0.000 1.047 411 S CA 1.136 59.351 58.200 0.025 0.000 0.953 411 S CB -0.298 62.915 63.200 0.021 0.000 0.824 411 S HN 0.387 nan 8.310 nan 0.000 0.502 412 T N -1.844 112.732 114.554 0.037 0.000 3.067 412 T HA 0.127 4.477 4.350 0.000 0.000 0.257 412 T C 0.686 175.411 174.700 0.040 0.000 1.105 412 T CA 0.936 63.058 62.100 0.037 0.000 1.104 412 T CB -0.530 68.362 68.868 0.040 0.000 0.925 412 T HN 0.322 nan 8.240 nan 0.000 0.498 413 D N 0.193 120.620 120.400 0.045 0.000 3.077 413 D HA -0.163 4.477 4.640 0.000 0.000 0.212 413 D C 0.063 176.392 176.300 0.048 0.000 1.125 413 D CA 0.612 54.639 54.000 0.046 0.000 0.970 413 D CB -1.355 39.469 40.800 0.040 0.000 1.110 413 D HN 0.550 nan 8.370 nan 0.000 0.419 414 R N 0.135 120.667 120.500 0.053 0.000 2.522 414 R HA 0.371 4.711 4.340 0.000 0.000 0.284 414 R C -0.522 175.815 176.300 0.061 0.000 1.032 414 R CA -0.111 56.023 56.100 0.057 0.000 1.049 414 R CB 0.617 30.952 30.300 0.058 0.000 0.956 414 R HN -0.012 nan 8.270 nan 0.000 0.422 415 V N 7.860 127.811 119.914 0.061 0.000 2.479 415 V HA 0.035 4.155 4.120 0.000 0.000 0.281 415 V C 1.209 177.345 176.094 0.070 0.000 1.031 415 V CA 0.163 62.501 62.300 0.063 0.000 1.038 415 V CB 0.709 32.574 31.823 0.071 0.000 0.981 415 V HN 0.772 nan 8.190 nan 0.000 0.478 416 L N 4.054 125.316 121.223 0.065 0.000 2.515 416 L HA 0.502 4.842 4.340 0.000 0.000 0.223 416 L C 1.004 177.910 176.870 0.059 0.000 1.079 416 L CA 0.588 55.462 54.840 0.056 0.000 0.857 416 L CB 0.321 42.402 42.059 0.037 0.000 1.050 416 L HN 0.792 nan 8.230 nan 0.000 0.476 417 G N -0.145 108.697 108.800 0.069 0.000 2.667 417 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 417 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 417 G C -2.023 172.903 174.900 0.043 0.000 1.467 417 G CA -0.003 45.134 45.100 0.062 0.000 0.852 417 G HN -0.022 nan 8.290 nan 0.000 0.521 418 A N 1.670 124.417 122.820 -0.122 0.000 2.381 418 A HA 0.841 5.161 4.320 0.000 0.000 0.299 418 A C -1.092 176.342 177.584 -0.251 0.000 1.049 418 A CA -0.701 51.346 52.037 0.017 0.000 0.715 418 A CB 1.205 20.349 19.000 0.240 0.000 1.222 418 A HN 0.753 nan 8.150 nan 0.000 0.428 419 H N 2.451 121.623 119.070 0.170 0.000 2.658 419 H HA 0.502 5.058 4.556 0.000 0.000 0.337 419 H C -1.196 174.218 175.328 0.143 0.000 1.009 419 H CA -0.238 55.904 56.048 0.158 0.000 1.231 419 H CB 1.688 31.472 29.762 0.037 0.000 1.508 419 H HN 0.560 nan 8.280 nan 0.000 0.517 420 I N 3.919 124.627 120.570 0.230 0.000 2.465 420 I HA 0.208 4.378 4.170 0.000 0.000 0.291 420 I C -0.805 175.405 176.117 0.155 0.000 1.014 420 I CA -0.907 60.517 61.300 0.208 0.000 1.093 420 I CB 2.407 40.516 38.000 0.182 0.000 1.267 420 I HN 0.205 nan 8.210 nan 0.000 0.431 421 L N 6.188 127.527 121.223 0.193 0.000 2.404 421 L HA 0.973 5.313 4.340 0.000 0.000 0.272 421 L C -0.258 176.722 176.870 0.184 0.000 0.980 421 L CA 0.376 55.272 54.840 0.094 0.000 0.836 421 L CB 1.282 43.385 42.059 0.073 0.000 1.238 421 L HN 0.845 nan 8.230 nan 0.000 0.408 422 G N 4.160 112.935 108.800 -0.041 0.000 2.357 422 G HA2 0.148 4.108 3.960 0.000 0.000 0.289 422 G HA3 0.148 4.108 3.960 0.000 0.000 0.289 422 G C -3.363 171.200 174.900 -0.562 0.000 1.302 422 G CA -0.483 44.443 45.100 -0.290 0.000 0.936 422 G HN 0.531 nan 8.290 nan 0.000 0.513 423 P HA 0.338 nan 4.420 nan 0.000 0.268 423 P C 1.047 178.067 177.300 -0.467 0.000 1.204 423 P CA 1.854 64.613 63.100 -0.569 0.000 0.768 423 P CB 0.844 32.260 31.700 -0.473 0.000 0.842 424 G N 2.653 111.297 108.800 -0.260 0.000 2.168 424 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 424 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 424 G C 1.092 175.910 174.900 -0.137 0.000 0.997 424 G CA 0.512 45.519 45.100 -0.156 0.000 0.708 424 G HN 0.728 nan 8.290 nan 0.000 0.520 425 A N 0.034 122.753 122.820 -0.168 0.000 1.883 425 A HA 0.219 4.539 4.320 0.000 0.000 0.217 425 A C 2.894 180.375 177.584 -0.172 0.000 1.186 425 A CA 2.344 54.309 52.037 -0.121 0.000 0.624 425 A CB -1.111 17.814 19.000 -0.125 0.000 0.822 425 A HN 1.659 nan 8.150 nan 0.000 0.444 426 G N -0.448 108.209 108.800 -0.239 0.000 2.476 426 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 426 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 426 G C 1.416 176.210 174.900 -0.177 0.000 1.164 426 G CA 1.190 46.120 45.100 -0.284 0.000 0.768 426 G HN 0.517 nan 8.290 nan 0.000 0.560 427 E N -0.221 119.907 120.200 -0.120 0.000 2.112 427 E HA 0.002 4.352 4.350 0.000 0.000 0.190 427 E C 2.378 178.901 176.600 -0.127 0.000 0.979 427 E CA 0.410 56.752 56.400 -0.096 0.000 0.814 427 E CB -0.417 29.249 29.700 -0.057 0.000 0.762 427 E HN 0.515 nan 8.360 nan 0.000 0.460 428 M N 0.717 120.237 119.600 -0.133 0.000 2.213 428 M HA -0.117 4.363 4.480 0.000 0.000 0.263 428 M C 2.174 178.297 176.300 -0.295 0.000 1.062 428 M CA 0.948 56.138 55.300 -0.184 0.000 1.105 428 M CB 0.033 32.569 32.600 -0.107 0.000 1.385 428 M HN -0.048 nan 8.290 nan 0.000 0.417 429 V N 1.401 121.174 119.914 -0.235 0.000 2.867 429 V HA -0.242 3.878 4.120 0.000 0.000 0.260 429 V C 1.698 177.655 176.094 -0.229 0.000 1.099 429 V CA 1.706 63.861 62.300 -0.240 0.000 1.122 429 V CB -0.826 30.873 31.823 -0.206 0.000 0.708 429 V HN 0.569 nan 8.190 nan 0.000 0.490 430 N N 0.070 118.646 118.700 -0.207 0.000 2.270 430 N HA -0.162 4.578 4.740 0.000 0.000 0.181 430 N C 1.801 177.223 175.510 -0.148 0.000 1.016 430 N CA 1.456 54.409 53.050 -0.160 0.000 0.870 430 N CB -0.125 38.282 38.487 -0.135 0.000 0.979 430 N HN 0.705 nan 8.380 nan 0.000 0.431 431 E N 1.114 121.187 120.200 -0.211 0.000 2.150 431 E HA -0.063 4.287 4.350 0.000 0.000 0.193 431 E C 1.742 178.237 176.600 -0.174 0.000 0.985 431 E CA 0.703 56.990 56.400 -0.188 0.000 0.814 431 E CB 0.100 29.649 29.700 -0.251 0.000 0.752 431 E HN 0.265 nan 8.360 nan 0.000 0.466 432 A N 1.348 123.985 122.820 -0.306 0.000 1.872 432 A HA -0.004 4.316 4.320 0.000 0.000 0.214 432 A C 2.434 180.029 177.584 0.018 0.000 1.187 432 A CA 1.515 53.495 52.037 -0.096 0.000 0.614 432 A CB -0.751 18.171 19.000 -0.130 0.000 0.826 432 A HN 0.398 nan 8.150 nan 0.000 0.442 433 A N -0.263 122.533 122.820 -0.041 0.000 1.908 433 A HA -0.110 4.210 4.320 0.000 0.000 0.218 433 A C 2.141 179.748 177.584 0.039 0.000 1.181 433 A CA 1.877 53.909 52.037 -0.009 0.000 0.627 433 A CB -0.702 18.267 19.000 -0.050 0.000 0.818 433 A HN 0.761 nan 8.150 nan 0.000 0.445 434 L N -0.211 121.038 121.223 0.044 0.000 2.042 434 L HA -0.092 4.248 4.340 0.000 0.000 0.210 434 L C 2.650 179.644 176.870 0.207 0.000 1.076 434 L CA 2.281 57.193 54.840 0.120 0.000 0.749 434 L CB -0.947 41.167 42.059 0.091 0.000 0.893 434 L HN 0.359 nan 8.230 nan 0.000 0.432 435 A N -0.330 122.588 122.820 0.163 0.000 1.865 435 A HA -0.185 4.135 4.320 0.000 0.000 0.217 435 A C 2.260 179.957 177.584 0.187 0.000 1.191 435 A CA 2.081 54.232 52.037 0.190 0.000 0.623 435 A CB -0.948 18.188 19.000 0.226 0.000 0.826 435 A HN 0.502 nan 8.150 nan 0.000 0.444 436 L N -1.114 120.195 121.223 0.143 0.000 2.046 436 L HA -0.191 4.149 4.340 0.000 0.000 0.208 436 L C 2.640 179.568 176.870 0.097 0.000 1.077 436 L CA 1.917 56.824 54.840 0.112 0.000 0.747 436 L CB -0.749 41.360 42.059 0.084 0.000 0.896 436 L HN 0.439 nan 8.230 nan 0.000 0.432 437 E N -0.092 120.159 120.200 0.085 0.000 2.153 437 E HA -0.222 4.128 4.350 0.000 0.000 0.194 437 E C 1.653 178.225 176.600 -0.046 0.000 0.988 437 E CA 1.365 57.773 56.400 0.013 0.000 0.811 437 E CB -0.138 29.552 29.700 -0.016 0.000 0.746 437 E HN 0.424 nan 8.360 nan 0.000 0.466 438 Y N -0.783 119.536 120.300 0.031 0.000 2.490 438 Y HA 0.219 4.769 4.550 0.000 0.000 0.281 438 Y C 1.322 177.240 175.900 0.030 0.000 1.174 438 Y CA 0.545 58.660 58.100 0.026 0.000 1.295 438 Y CB 0.541 39.016 38.460 0.026 0.000 1.062 438 Y HN 0.146 nan 8.280 nan 0.000 0.522 439 G N 0.761 109.648 108.800 0.145 0.000 2.305 439 G HA2 -0.249 3.711 3.960 0.000 0.000 0.287 439 G HA3 -0.249 3.711 3.960 0.000 0.000 0.287 439 G C 0.465 175.434 174.900 0.115 0.000 1.036 439 G CA 0.048 45.213 45.100 0.108 0.000 0.887 439 G HN 0.647 nan 8.290 nan 0.000 0.505 440 A N -0.290 122.610 122.820 0.134 0.000 2.492 440 A HA 0.655 4.975 4.320 0.000 0.000 0.236 440 A C 1.125 178.754 177.584 0.074 0.000 1.078 440 A CA 1.009 53.107 52.037 0.102 0.000 0.773 440 A CB 0.305 19.369 19.000 0.107 0.000 1.023 440 A HN 2.102 nan 8.150 nan 0.000 0.504 441 S N -0.310 115.422 115.700 0.054 0.000 2.722 441 S HA 0.326 4.796 4.470 0.000 0.000 0.292 441 S C 0.949 175.563 174.600 0.023 0.000 1.135 441 S CA -0.158 58.067 58.200 0.041 0.000 1.003 441 S CB 0.841 64.063 63.200 0.036 0.000 1.067 441 S HN 0.730 nan 8.310 nan 0.000 0.546 442 C N 0.569 119.876 119.300 0.012 0.000 2.425 442 C HA -0.009 4.451 4.460 0.000 0.000 0.277 442 C C 2.661 177.634 174.990 -0.027 0.000 1.280 442 C CA 1.049 60.053 59.018 -0.023 0.000 1.744 442 C CB -1.544 26.188 27.740 -0.014 0.000 1.989 442 C HN 1.075 nan 8.230 nan 0.000 0.491 443 E N 0.967 121.166 120.200 -0.001 0.000 2.106 443 E HA -0.206 4.144 4.350 0.000 0.000 0.192 443 E C 1.481 178.076 176.600 -0.008 0.000 0.984 443 E CA 1.169 57.566 56.400 -0.004 0.000 0.806 443 E CB -0.106 29.599 29.700 0.009 0.000 0.750 443 E HN 0.557 nan 8.360 nan 0.000 0.458 444 D N 0.589 120.991 120.400 0.003 0.000 2.116 444 D HA -0.203 4.437 4.640 0.000 0.000 0.193 444 D C 2.043 178.352 176.300 0.015 0.000 0.998 444 D CA 1.258 55.261 54.000 0.007 0.000 0.836 444 D CB -0.238 40.572 40.800 0.016 0.000 0.951 444 D HN 0.342 nan 8.370 nan 0.000 0.449 445 I N 1.123 121.703 120.570 0.017 0.000 2.252 445 I HA -0.207 3.963 4.170 0.000 0.000 0.245 445 I C 2.544 178.678 176.117 0.029 0.000 1.102 445 I CA 0.862 62.192 61.300 0.050 0.000 1.385 445 I CB -0.256 37.733 38.000 -0.019 0.000 1.064 445 I HN -0.094 nan 8.210 nan 0.000 0.414 446 A N 0.849 123.639 122.820 -0.050 0.000 1.972 446 A HA -0.166 4.154 4.320 0.000 0.000 0.219 446 A C 2.311 179.875 177.584 -0.033 0.000 1.169 446 A CA 1.301 53.292 52.037 -0.078 0.000 0.635 446 A CB -0.434 18.517 19.000 -0.081 0.000 0.810 446 A HN 0.290 nan 8.150 nan 0.000 0.446 447 R N -0.473 120.021 120.500 -0.010 0.000 2.236 447 R HA 0.060 4.400 4.340 0.000 0.000 0.208 447 R C 0.025 176.341 176.300 0.027 0.000 1.036 447 R CA 0.200 56.297 56.100 -0.006 0.000 1.001 447 R CB -0.526 29.765 30.300 -0.014 0.000 0.896 447 R HN 0.358 nan 8.270 nan 0.000 0.464 448 V N 1.708 121.671 119.914 0.081 0.000 2.508 448 V HA -0.021 4.099 4.120 0.000 0.000 0.281 448 V C 0.664 176.869 176.094 0.185 0.000 1.041 448 V CA -0.734 61.621 62.300 0.093 0.000 1.016 448 V CB 1.231 33.102 31.823 0.081 0.000 0.984 448 V HN 0.270 nan 8.190 nan 0.000 0.478 449 C N 7.517 126.866 119.300 0.083 0.000 2.619 449 C HA 0.337 4.797 4.460 0.000 0.000 0.389 449 C C 0.402 175.454 174.990 0.104 0.000 1.314 449 C CA -0.384 58.696 59.018 0.103 0.000 1.678 449 C CB -1.745 26.016 27.740 0.035 0.000 2.398 449 C HN 0.889 nan 8.230 nan 0.000 0.582 450 H N 3.458 122.539 119.070 0.018 0.000 2.472 450 H HA 0.567 5.123 4.556 0.000 0.000 0.335 450 H C 0.604 175.960 175.328 0.048 0.000 1.136 450 H CA 0.486 56.555 56.048 0.035 0.000 1.264 450 H CB 1.212 31.001 29.762 0.045 0.000 1.486 450 H HN 0.896 nan 8.280 nan 0.000 0.517 451 A N 1.692 124.596 122.820 0.140 0.000 2.425 451 A HA 0.230 4.550 4.320 0.000 0.000 0.242 451 A C -0.491 177.186 177.584 0.156 0.000 1.077 451 A CA 0.130 52.236 52.037 0.115 0.000 0.781 451 A CB -0.199 18.840 19.000 0.064 0.000 1.020 451 A HN 0.867 nan 8.150 nan 0.000 0.494 452 H N 1.549 120.650 119.070 0.052 0.000 2.529 452 H HA 0.622 5.178 4.556 0.000 0.000 0.348 452 H C -2.484 172.871 175.328 0.045 0.000 1.079 452 H CA -1.469 54.608 56.048 0.049 0.000 1.198 452 H CB 1.452 31.238 29.762 0.040 0.000 1.521 452 H HN 0.565 nan 8.280 nan 0.000 0.514 453 P HA 0.276 nan 4.420 nan 0.000 0.301 453 P C -1.292 175.906 177.300 -0.170 0.000 1.348 453 P CA -0.599 62.160 63.100 -0.568 0.000 0.826 453 P CB 1.590 32.930 31.700 -0.600 0.000 0.945 454 T N -0.834 113.682 114.554 -0.064 0.000 2.896 454 T HA 0.370 4.720 4.350 0.000 0.000 0.297 454 T C 1.222 175.973 174.700 0.085 0.000 1.108 454 T CA -0.929 61.187 62.100 0.027 0.000 1.004 454 T CB 1.050 69.956 68.868 0.064 0.000 1.159 454 T HN 0.110 nan 8.240 nan 0.000 0.499 455 L N 1.462 122.753 121.223 0.115 0.000 2.131 455 L HA -0.068 4.272 4.340 0.000 0.000 0.210 455 L C 3.067 180.091 176.870 0.256 0.000 1.092 455 L CA 1.624 56.598 54.840 0.223 0.000 0.759 455 L CB -0.690 41.457 42.059 0.146 0.000 0.903 455 L HN 0.960 nan 8.230 nan 0.000 0.435 456 S N -0.522 115.290 115.700 0.186 0.000 2.440 456 S HA -0.213 4.257 4.470 0.000 0.000 0.238 456 S C 1.638 176.334 174.600 0.161 0.000 1.010 456 S CA 1.151 59.488 58.200 0.229 0.000 0.972 456 S CB -0.342 63.027 63.200 0.282 0.000 0.774 456 S HN 0.501 nan 8.310 nan 0.000 0.501 457 E N 1.418 121.658 120.200 0.066 0.000 2.153 457 E HA -0.074 4.276 4.350 0.000 0.000 0.194 457 E C 2.392 178.808 176.600 -0.307 0.000 0.988 457 E CA 0.995 57.322 56.400 -0.122 0.000 0.811 457 E CB -0.428 29.251 29.700 -0.035 0.000 0.746 457 E HN 0.777 nan 8.360 nan 0.000 0.466 458 A N 0.880 123.580 122.820 -0.200 0.000 1.933 458 A HA -0.191 4.129 4.320 0.000 0.000 0.218 458 A C 1.927 179.345 177.584 -0.276 0.000 1.175 458 A CA 1.010 52.811 52.037 -0.393 0.000 0.628 458 A CB -0.621 18.193 19.000 -0.311 0.000 0.814 458 A HN 0.340 nan 8.150 nan 0.000 0.444 459 F N 0.467 120.285 119.950 -0.219 0.000 2.146 459 F HA -0.098 4.429 4.527 0.000 0.000 0.298 459 F C 2.337 178.001 175.800 -0.227 0.000 1.096 459 F CA 1.841 59.752 58.000 -0.147 0.000 1.275 459 F CB -0.240 38.743 39.000 -0.028 0.000 1.008 459 F HN 0.199 nan 8.300 nan 0.000 0.480 460 R N 0.422 120.676 120.500 -0.411 0.000 2.075 460 R HA -0.138 4.202 4.340 0.000 0.000 0.232 460 R C 2.144 178.176 176.300 -0.447 0.000 1.126 460 R CA 1.727 57.477 56.100 -0.584 0.000 0.963 460 R CB -0.377 29.381 30.300 -0.904 0.000 0.858 460 R HN 0.317 nan 8.270 nan 0.000 0.435 461 E N 0.165 120.068 120.200 -0.495 0.000 2.106 461 E HA -0.160 4.190 4.350 0.000 0.000 0.192 461 E C 1.893 178.360 176.600 -0.222 0.000 0.984 461 E CA 1.139 57.272 56.400 -0.445 0.000 0.806 461 E CB -0.092 29.003 29.700 -1.007 0.000 0.750 461 E HN 0.443 nan 8.360 nan 0.000 0.458 462 A N 2.016 124.701 122.820 -0.225 0.000 1.902 462 A HA -0.187 4.133 4.320 0.000 0.000 0.217 462 A C 1.948 179.454 177.584 -0.130 0.000 1.181 462 A CA 1.260 53.245 52.037 -0.087 0.000 0.623 462 A CB -0.450 18.495 19.000 -0.092 0.000 0.818 462 A HN 0.166 nan 8.150 nan 0.000 0.443 463 N N -0.389 118.148 118.700 -0.271 0.000 2.188 463 N HA -0.132 4.608 4.740 0.000 0.000 0.184 463 N C 1.672 177.119 175.510 -0.105 0.000 1.018 463 N CA 1.493 54.405 53.050 -0.229 0.000 0.858 463 N CB -0.301 37.969 38.487 -0.361 0.000 0.989 463 N HN 0.418 nan 8.380 nan 0.000 0.426 464 L N 1.554 122.718 121.223 -0.099 0.000 2.046 464 L HA -0.040 4.300 4.340 0.000 0.000 0.208 464 L C 2.254 179.176 176.870 0.087 0.000 1.077 464 L CA 1.491 56.327 54.840 -0.008 0.000 0.747 464 L CB -0.884 41.154 42.059 -0.034 0.000 0.896 464 L HN 0.060 nan 8.230 nan 0.000 0.432 465 A N -0.435 122.430 122.820 0.074 0.000 1.908 465 A HA -0.162 4.158 4.320 0.000 0.000 0.218 465 A C 2.438 180.065 177.584 0.071 0.000 1.181 465 A CA 2.071 54.172 52.037 0.107 0.000 0.627 465 A CB -1.213 17.863 19.000 0.128 0.000 0.818 465 A HN 0.583 nan 8.150 nan 0.000 0.445 466 A N -1.363 121.483 122.820 0.044 0.000 1.929 466 A HA -0.016 4.304 4.320 0.000 0.000 0.216 466 A C 2.462 180.074 177.584 0.046 0.000 1.176 466 A CA 2.065 54.126 52.037 0.039 0.000 0.628 466 A CB -0.731 18.286 19.000 0.028 0.000 0.816 466 A HN 0.527 nan 8.150 nan 0.000 0.444 467 S N -1.968 113.767 115.700 0.058 0.000 2.348 467 S HA -0.022 4.448 4.470 0.000 0.000 0.219 467 S C 1.614 176.303 174.600 0.148 0.000 1.033 467 S CA 1.281 59.530 58.200 0.081 0.000 0.974 467 S CB -0.351 62.888 63.200 0.066 0.000 0.868 467 S HN 0.544 nan 8.310 nan 0.000 0.459 468 F N 0.985 120.928 119.950 -0.011 0.000 2.619 468 F HA 0.355 4.882 4.527 0.000 0.000 0.293 468 F C 1.626 177.425 175.800 -0.001 0.000 1.119 468 F CA 1.085 59.081 58.000 -0.006 0.000 1.445 468 F CB 0.192 39.187 39.000 -0.009 0.000 1.119 468 F HN 0.395 nan 8.300 nan 0.000 0.573 469 G N 0.759 109.527 108.800 -0.052 0.000 2.313 469 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 469 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 469 G C 0.357 175.208 174.900 -0.080 0.000 1.023 469 G CA 0.066 45.078 45.100 -0.146 0.000 0.626 469 G HN 0.390 nan 8.290 nan 0.000 0.503 470 K N 0.592 120.988 120.400 -0.008 0.000 2.469 470 K HA 0.653 4.973 4.320 0.000 0.000 0.254 470 K C 0.051 176.805 176.600 0.257 0.000 0.939 470 K CA -0.109 56.246 56.287 0.113 0.000 0.812 470 K CB 2.311 34.858 32.500 0.078 0.000 1.301 470 K HN 0.426 nan 8.250 nan 0.000 0.433 471 S N 1.241 117.078 115.700 0.228 0.000 2.758 471 S HA 0.398 4.868 4.470 0.000 0.000 0.292 471 S C 0.993 175.721 174.600 0.213 0.000 1.131 471 S CA -0.775 57.564 58.200 0.233 0.000 0.997 471 S CB 0.574 63.983 63.200 0.350 0.000 1.111 471 S HN 0.444 nan 8.310 nan 0.000 0.552 472 I N 0.970 121.643 120.570 0.173 0.000 2.385 472 I HA 0.039 4.209 4.170 0.000 0.000 0.244 472 I C 1.373 177.608 176.117 0.198 0.000 1.089 472 I CA 0.870 62.253 61.300 0.138 0.000 1.410 472 I CB -1.392 36.646 38.000 0.064 0.000 1.117 472 I HN 0.649 nan 8.210 nan 0.000 0.429 473 N N -0.096 118.803 118.700 0.331 0.000 2.313 473 N HA 0.096 4.836 4.740 0.000 0.000 0.207 473 N C -0.291 175.470 175.510 0.419 0.000 1.141 473 N CA 0.176 53.459 53.050 0.388 0.000 0.830 473 N CB 0.739 39.502 38.487 0.460 0.000 1.008 473 N HN 0.165 nan 8.380 nan 0.000 0.481 474 F N 0.000 120.042 119.950 0.153 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 474 F CB 0.000 38.761 39.000 -0.398 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574