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 3ivu_1_B DATA FIRST_RESID 5 DATA SEQUENCE EANGTETIKP PXXXXPYGPN PSDFLSRVNN FSIIESTLRE GEQFANAFFD DATA SEQUENCE TEKKIQIAKA LDNFGVDYIE LTSPVASEQS RQDCEAICKL GLKCKILTHI DATA SEQUENCE RCHMDDARVA VETGVDGVDV VIGTSQYLRK YSHXXDMTYI IDSATEVINF DATA SEQUENCE VKSKGIEVRF SSEDSFRSDL VDLLSLYKAV DKIGVNRVGI ADTVGCATPR DATA SEQUENCE QVYDLIRTLR GVVSCDIECH FHNDTGMAIA NAYCALEAGA THIDTSILGI DATA SEQUENCE GERNGITPLG ALLARMYVTD REYITHKYKL NQLRELENLV ADAVEVQIPF DATA SEQUENCE NNYITGMCAF THKAGIHAXX XXXXXSTYEI LKPEDFGMSR YVHVGSRLTG DATA SEQUENCE WNAIKSRAEQ LNLHLTDAQA KELTVRIKKL ADVRTLAMDD VDRVLREYHA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.601 176.600 0.001 0.000 1.382 5 E CA 0.000 56.401 56.400 0.001 0.000 0.976 5 E CB 0.000 29.701 29.700 0.001 0.000 0.812 6 A N 0.926 123.746 122.820 0.001 0.000 2.263 6 A HA 0.151 4.473 4.320 0.003 0.000 0.205 6 A C 0.728 178.312 177.584 0.001 0.000 1.226 6 A CA 1.216 53.254 52.037 0.001 0.000 0.810 6 A CB -0.677 18.324 19.000 0.001 0.000 0.784 6 A HN 0.360 nan 8.150 nan 0.000 0.486 7 N N 0.361 119.062 118.700 0.001 0.000 2.401 7 N HA 0.250 4.992 4.740 0.003 0.000 0.264 7 N C 0.224 175.735 175.510 0.001 0.000 1.238 7 N CA 0.619 53.669 53.050 0.001 0.000 0.889 7 N CB 1.097 39.584 38.487 0.001 0.000 1.196 7 N HN 0.392 nan 8.380 nan 0.000 0.511 8 G N -1.104 107.697 108.800 0.001 0.000 2.690 8 G HA2 0.540 4.501 3.960 0.003 0.000 0.293 8 G HA3 0.540 4.501 3.960 0.003 0.000 0.293 8 G C -1.320 173.581 174.900 0.001 0.000 1.399 8 G CA -0.188 44.912 45.100 0.001 0.000 0.890 8 G HN -0.067 nan 8.290 nan 0.000 0.485 9 T N -1.524 113.031 114.554 0.001 0.000 2.864 9 T HA 0.660 5.012 4.350 0.003 0.000 0.299 9 T C -0.068 174.633 174.700 0.002 0.000 1.166 9 T CA 0.515 62.615 62.100 0.001 0.000 1.007 9 T CB 1.298 70.166 68.868 0.001 0.000 1.219 9 T HN 1.184 nan 8.240 nan 0.000 0.506 10 E N 1.257 121.458 120.200 0.002 0.000 2.415 10 E HA 0.398 4.750 4.350 0.003 0.000 0.263 10 E C 0.304 176.905 176.600 0.002 0.000 0.995 10 E CA -0.139 56.262 56.400 0.002 0.000 0.915 10 E CB -0.340 29.361 29.700 0.002 0.000 0.951 10 E HN 0.725 nan 8.360 nan 0.000 0.449 11 T N 2.207 116.762 114.554 0.002 0.000 2.902 11 T HA 0.258 4.610 4.350 0.003 0.000 0.301 11 T C 0.575 175.276 174.700 0.003 0.000 1.012 11 T CA 0.216 62.317 62.100 0.002 0.000 1.151 11 T CB -0.292 68.578 68.868 0.003 0.000 0.946 11 T HN 0.454 nan 8.240 nan 0.000 0.542 12 I N 3.113 123.685 120.570 0.003 0.000 2.308 12 I HA 0.420 4.592 4.170 0.003 0.000 0.293 12 I C 0.734 176.853 176.117 0.003 0.000 1.078 12 I CA -0.233 61.069 61.300 0.003 0.000 1.292 12 I CB 0.032 38.033 38.000 0.002 0.000 1.423 12 I HN 0.600 nan 8.210 nan 0.000 0.493 13 K N 7.667 128.069 120.400 0.003 0.000 2.221 13 K HA 0.829 5.151 4.320 0.003 0.000 0.243 13 K C -2.518 174.085 176.600 0.004 0.000 0.968 13 K CA -1.401 54.888 56.287 0.004 0.000 0.846 13 K CB 0.302 32.804 32.500 0.004 0.000 1.141 13 K HN 0.518 nan 8.250 nan 0.000 0.434 14 P HA 0.521 nan 4.420 nan 0.000 0.279 14 P C -2.173 175.131 177.300 0.006 0.000 1.276 14 P CA -0.734 62.369 63.100 0.005 0.000 0.801 14 P CB -0.278 31.425 31.700 0.006 0.000 1.127 21 Y N 0.726 121.038 120.300 0.020 0.000 2.724 21 Y HA 0.693 5.245 4.550 0.003 0.000 0.370 21 Y C 0.825 176.743 175.900 0.029 0.000 0.978 21 Y CA -0.546 57.568 58.100 0.023 0.000 1.443 21 Y CB 0.601 39.072 38.460 0.019 0.000 1.386 21 Y HN 0.585 nan 8.280 nan 0.000 0.557 22 G N 1.036 109.858 108.800 0.038 0.000 2.489 22 G HA2 0.454 4.415 3.960 0.003 0.000 0.271 22 G HA3 0.454 4.415 3.960 0.003 0.000 0.271 22 G C -1.816 173.126 174.900 0.069 0.000 1.427 22 G CA -0.583 44.547 45.100 0.049 0.000 1.057 22 G HN 0.461 nan 8.290 nan 0.000 0.532 23 P HA 0.209 nan 4.420 nan 0.000 0.275 23 P C -0.763 176.663 177.300 0.210 0.000 1.228 23 P CA -0.554 62.629 63.100 0.139 0.000 0.786 23 P CB 0.882 32.655 31.700 0.123 0.000 0.927 24 N N 2.681 121.492 118.700 0.184 0.000 2.513 24 N HA 0.122 4.864 4.740 0.003 0.000 0.274 24 N C -1.618 174.036 175.510 0.240 0.000 1.189 24 N CA -1.566 51.581 53.050 0.162 0.000 0.975 24 N CB -0.007 38.547 38.487 0.111 0.000 1.157 24 N HN 0.243 nan 8.380 nan 0.000 0.465 25 P HA -0.181 nan 4.420 nan 0.000 0.216 25 P C 1.093 178.476 177.300 0.139 0.000 1.154 25 P CA 1.755 64.833 63.100 -0.036 0.000 0.865 25 P CB 0.157 31.809 31.700 -0.079 0.000 0.789 26 S N -0.429 115.361 115.700 0.149 0.000 2.370 26 S HA -0.221 4.251 4.470 0.003 0.000 0.226 26 S C 1.607 176.333 174.600 0.211 0.000 1.033 26 S CA 1.620 59.922 58.200 0.170 0.000 1.011 26 S CB -1.445 61.860 63.200 0.175 0.000 0.852 26 S HN 0.204 nan 8.310 nan 0.000 0.457 27 D N 1.296 121.836 120.400 0.233 0.000 2.203 27 D HA -0.106 4.536 4.640 0.003 0.000 0.199 27 D C 1.403 177.771 176.300 0.114 0.000 0.997 27 D CA 1.014 55.103 54.000 0.149 0.000 0.863 27 D CB -0.447 40.404 40.800 0.084 0.000 0.928 27 D HN 0.516 nan 8.370 nan 0.000 0.458 28 F N 0.267 120.224 119.950 0.012 0.000 2.451 28 F HA 0.005 4.534 4.527 0.003 0.000 0.299 28 F C 2.285 178.085 175.800 0.000 0.000 1.101 28 F CA 0.185 58.187 58.000 0.003 0.000 1.436 28 F CB 0.002 39.004 39.000 0.003 0.000 1.074 28 F HN -0.080 nan 8.300 nan 0.000 0.553 29 L N -1.341 119.989 121.223 0.178 0.000 2.446 29 L HA 0.043 4.385 4.340 0.003 0.000 0.219 29 L C 1.328 178.225 176.870 0.044 0.000 1.116 29 L CA -0.066 54.830 54.840 0.092 0.000 0.844 29 L CB -0.245 41.855 42.059 0.069 0.000 0.970 29 L HN -0.071 nan 8.230 nan 0.000 0.457 30 S N 0.496 116.216 115.700 0.034 0.000 2.549 30 S HA 0.080 4.551 4.470 0.003 0.000 0.283 30 S C 1.003 175.584 174.600 -0.031 0.000 1.320 30 S CA -0.353 57.842 58.200 -0.009 0.000 1.058 30 S CB 0.417 63.602 63.200 -0.024 0.000 0.882 30 S HN 0.198 nan 8.310 nan 0.000 0.498 31 R N 3.662 124.138 120.500 -0.040 0.000 2.586 31 R HA 0.117 4.459 4.340 0.003 0.000 0.336 31 R C 1.559 177.866 176.300 0.011 0.000 1.060 31 R CA 0.326 56.425 56.100 -0.001 0.000 1.079 31 R CB -1.015 29.312 30.300 0.047 0.000 1.317 31 R HN 0.659 nan 8.270 nan 0.000 0.568 32 V N -0.244 119.625 119.914 -0.076 0.000 2.720 32 V HA -0.138 3.984 4.120 0.003 0.000 0.256 32 V C 0.727 176.878 176.094 0.095 0.000 1.082 32 V CA 1.726 63.975 62.300 -0.084 0.000 1.101 32 V CB -0.611 31.113 31.823 -0.165 0.000 0.693 32 V HN 0.270 nan 8.190 nan 0.000 0.479 33 N N 0.284 118.956 118.700 -0.047 0.000 2.553 33 N HA 0.254 4.996 4.740 0.003 0.000 0.298 33 N C -0.464 174.555 175.510 -0.819 0.000 1.596 33 N CA -0.163 52.642 53.050 -0.408 0.000 0.910 33 N CB -0.148 38.116 38.487 -0.372 0.000 1.336 33 N HN 0.545 nan 8.380 nan 0.000 0.497 34 N N 0.453 119.024 118.700 -0.215 0.000 3.304 34 N HA 0.176 4.918 4.740 0.003 0.000 0.187 34 N C -1.906 173.706 175.510 0.170 0.000 1.482 34 N CA -0.578 52.403 53.050 -0.115 0.000 0.785 34 N CB -0.136 38.272 38.487 -0.131 0.000 1.619 34 N HN 0.278 nan 8.380 nan 0.000 0.624 35 F N -0.974 119.042 119.950 0.110 0.000 2.715 35 F HA 0.836 5.364 4.527 0.003 0.000 0.318 35 F C -0.909 174.949 175.800 0.096 0.000 1.141 35 F CA -0.866 57.166 58.000 0.053 0.000 0.950 35 F CB 1.071 40.113 39.000 0.070 0.000 1.374 35 F HN -0.053 nan 8.300 nan 0.000 0.477 36 S N 1.292 117.008 115.700 0.026 0.000 2.482 36 S HA 0.649 5.121 4.470 0.003 0.000 0.303 36 S C -0.671 174.111 174.600 0.303 0.000 1.091 36 S CA -0.608 57.620 58.200 0.046 0.000 1.057 36 S CB 1.515 64.763 63.200 0.081 0.000 1.031 36 S HN 0.561 nan 8.310 nan 0.000 0.485 37 I N 2.732 123.497 120.570 0.325 0.000 2.428 37 I HA 0.314 4.486 4.170 0.003 0.000 0.289 37 I C -0.493 175.846 176.117 0.369 0.000 1.019 37 I CA -0.177 61.344 61.300 0.370 0.000 1.351 37 I CB 0.655 38.854 38.000 0.332 0.000 1.412 37 I HN 0.459 nan 8.210 nan 0.000 0.513 38 I N 6.085 126.819 120.570 0.274 0.000 2.328 38 I HA 0.236 4.408 4.170 0.003 0.000 0.287 38 I C -0.011 176.210 176.117 0.174 0.000 1.012 38 I CA -0.534 60.896 61.300 0.216 0.000 1.195 38 I CB 1.032 39.071 38.000 0.065 0.000 1.350 38 I HN 0.478 nan 8.210 nan 0.000 0.464 39 E N 4.041 124.348 120.200 0.178 0.000 2.174 39 E HA 0.250 4.601 4.350 0.003 0.000 0.282 39 E C -0.111 176.543 176.600 0.090 0.000 0.992 39 E CA 0.079 56.550 56.400 0.117 0.000 0.803 39 E CB 1.882 31.646 29.700 0.108 0.000 1.090 39 E HN 0.496 nan 8.360 nan 0.000 0.396 40 S N 2.241 117.980 115.700 0.064 0.000 2.819 40 S HA 0.059 4.531 4.470 0.003 0.000 0.249 40 S C 1.063 175.695 174.600 0.054 0.000 1.030 40 S CA -0.025 58.215 58.200 0.067 0.000 1.052 40 S CB 0.302 63.554 63.200 0.086 0.000 1.017 40 S HN 0.465 nan 8.310 nan 0.000 0.576 41 T N 2.203 116.775 114.554 0.030 0.000 2.778 41 T HA -0.040 4.311 4.350 0.003 0.000 0.269 41 T C 1.210 175.965 174.700 0.092 0.000 1.050 41 T CA 1.219 63.342 62.100 0.038 0.000 1.137 41 T CB -0.207 68.642 68.868 -0.031 0.000 0.860 41 T HN 0.404 nan 8.240 nan 0.000 0.468 42 L N -0.254 120.997 121.223 0.046 0.000 2.628 42 L HA 0.317 4.659 4.340 0.003 0.000 0.229 42 L C 2.275 179.201 176.870 0.093 0.000 1.137 42 L CA 0.082 54.962 54.840 0.067 0.000 0.909 42 L CB -0.067 41.992 42.059 0.000 0.000 1.137 42 L HN 0.090 nan 8.230 nan 0.000 0.470 43 R N 0.177 120.725 120.500 0.079 0.000 2.580 43 R HA -0.009 4.333 4.340 0.003 0.000 0.169 43 R C 1.883 178.207 176.300 0.039 0.000 1.399 43 R CA 0.405 56.532 56.100 0.045 0.000 1.206 43 R CB 0.140 30.442 30.300 0.003 0.000 1.215 43 R HN 0.042 nan 8.270 nan 0.000 0.486 44 E N 0.290 120.519 120.200 0.049 0.000 2.118 44 E HA -0.084 4.268 4.350 0.003 0.000 0.195 44 E C 1.575 178.230 176.600 0.091 0.000 0.992 44 E CA 1.907 58.353 56.400 0.077 0.000 0.804 44 E CB -0.561 29.210 29.700 0.118 0.000 0.741 44 E HN 0.539 nan 8.360 nan 0.000 0.458 45 G N 0.344 109.208 108.800 0.106 0.000 2.448 45 G HA2 -0.261 3.701 3.960 0.003 0.000 0.219 45 G HA3 -0.261 3.701 3.960 0.003 0.000 0.219 45 G C 1.227 176.218 174.900 0.153 0.000 1.127 45 G CA 0.709 45.900 45.100 0.152 0.000 0.766 45 G HN 0.328 nan 8.290 nan 0.000 0.552 46 E N 0.031 120.304 120.200 0.122 0.000 2.418 46 E HA -0.062 4.290 4.350 0.003 0.000 0.197 46 E C 2.073 178.621 176.600 -0.086 0.000 1.026 46 E CA 0.396 56.794 56.400 -0.004 0.000 0.862 46 E CB 0.043 29.770 29.700 0.045 0.000 0.799 46 E HN 0.579 nan 8.360 nan 0.000 0.518 47 Q N -0.223 119.573 119.800 -0.007 0.000 2.319 47 Q HA 0.058 4.400 4.340 0.003 0.000 0.202 47 Q C 0.152 176.154 176.000 0.004 0.000 0.896 47 Q CA -0.353 55.439 55.803 -0.019 0.000 0.942 47 Q CB 0.188 28.945 28.738 0.032 0.000 1.083 47 Q HN 0.106 nan 8.270 nan 0.000 0.510 48 F N 0.663 120.536 119.950 -0.130 0.000 2.563 48 F HA 0.121 4.649 4.527 0.002 0.000 0.363 48 F C 1.248 176.927 175.800 -0.201 0.000 1.123 48 F CA -0.026 57.898 58.000 -0.127 0.000 1.307 48 F CB 0.743 39.677 39.000 -0.109 0.000 1.115 48 F HN -0.010 nan 8.300 nan 0.000 0.592 49 A N 3.876 126.096 122.820 -1.000 0.000 2.032 49 A HA -0.252 4.070 4.320 0.003 0.000 0.221 49 A C 1.547 178.744 177.584 -0.645 0.000 1.165 49 A CA 2.041 53.648 52.037 -0.717 0.000 0.645 49 A CB -0.650 17.991 19.000 -0.598 0.000 0.807 49 A HN 0.767 nan 8.150 nan 0.000 0.453 50 N N -1.200 116.954 118.700 -0.910 0.000 2.351 50 N HA 0.395 5.137 4.740 0.003 0.000 0.254 50 N C -0.485 174.914 175.510 -0.184 0.000 1.241 50 N CA 0.522 53.420 53.050 -0.253 0.000 0.883 50 N CB 0.441 38.904 38.487 -0.040 0.000 1.202 50 N HN 0.330 nan 8.380 nan 0.000 0.512 51 A N 0.437 122.918 122.820 -0.564 0.000 2.269 51 A HA 0.546 4.868 4.320 0.003 0.000 0.302 51 A C -0.896 175.961 177.584 -1.212 0.000 1.266 51 A CA -0.169 51.400 52.037 -0.781 0.000 0.894 51 A CB -0.294 18.290 19.000 -0.693 0.000 1.147 51 A HN 0.260 nan 8.150 nan 0.000 0.537 52 F N 2.982 122.680 119.950 -0.421 0.000 2.593 52 F HA 0.316 4.845 4.527 0.003 0.000 0.336 52 F C -0.712 175.036 175.800 -0.088 0.000 1.491 52 F CA -0.688 57.189 58.000 -0.204 0.000 1.114 52 F CB 0.301 39.244 39.000 -0.096 0.000 1.468 52 F HN 0.444 nan 8.300 nan 0.000 0.579 53 F N 1.815 121.834 119.950 0.114 0.000 2.543 53 F HA 0.172 4.700 4.527 0.003 0.000 0.375 53 F C 0.983 176.838 175.800 0.090 0.000 1.075 53 F CA -1.099 56.956 58.000 0.091 0.000 1.225 53 F CB 0.096 39.127 39.000 0.051 0.000 1.099 53 F HN 0.280 nan 8.300 nan 0.000 0.561 54 D N 0.535 121.103 120.400 0.281 0.000 2.388 54 D HA 0.171 4.813 4.640 0.003 0.000 0.254 54 D C 1.003 177.382 176.300 0.132 0.000 1.111 54 D CA -0.561 53.543 54.000 0.173 0.000 0.993 54 D CB 0.179 41.056 40.800 0.127 0.000 1.118 54 D HN 0.432 nan 8.370 nan 0.000 0.502 55 T N -0.299 114.310 114.554 0.092 0.000 2.597 55 T HA -0.250 4.102 4.350 0.003 0.000 0.267 55 T C 2.004 176.729 174.700 0.041 0.000 1.053 55 T CA 3.231 65.368 62.100 0.061 0.000 1.165 55 T CB -1.067 67.830 68.868 0.049 0.000 0.863 55 T HN 0.716 nan 8.240 nan 0.000 0.427 56 E N 1.629 121.854 120.200 0.042 0.000 2.070 56 E HA -0.278 4.074 4.350 0.003 0.000 0.197 56 E C 1.959 178.567 176.600 0.013 0.000 1.004 56 E CA 2.101 58.517 56.400 0.027 0.000 0.805 56 E CB -0.761 28.958 29.700 0.031 0.000 0.744 56 E HN 0.497 nan 8.360 nan 0.000 0.451 57 K N 0.420 120.839 120.400 0.032 0.000 2.097 57 K HA -0.037 4.285 4.320 0.003 0.000 0.205 57 K C 2.213 178.743 176.600 -0.117 0.000 1.050 57 K CA 1.694 57.979 56.287 -0.003 0.000 0.938 57 K CB -0.094 32.465 32.500 0.099 0.000 0.718 57 K HN 0.399 nan 8.250 nan 0.000 0.442 58 K N 0.014 120.364 120.400 -0.084 0.000 2.026 58 K HA -0.084 4.238 4.320 0.003 0.000 0.208 58 K C 2.079 178.623 176.600 -0.094 0.000 1.048 58 K CA 1.813 58.021 56.287 -0.132 0.000 0.929 58 K CB -0.259 32.225 32.500 -0.028 0.000 0.713 58 K HN 0.112 nan 8.250 nan 0.000 0.439 59 I N 1.364 121.908 120.570 -0.043 0.000 2.163 59 I HA -0.349 3.823 4.170 0.003 0.000 0.243 59 I C 2.546 178.639 176.117 -0.041 0.000 1.085 59 I CA 1.461 62.743 61.300 -0.029 0.000 1.347 59 I CB -0.299 37.696 38.000 -0.009 0.000 1.044 59 I HN 0.242 nan 8.210 nan 0.000 0.408 60 Q N 0.509 120.281 119.800 -0.047 0.000 2.030 60 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 60 Q C 2.395 178.352 176.000 -0.071 0.000 0.986 60 Q CA 1.794 57.568 55.803 -0.048 0.000 0.843 60 Q CB -0.204 28.507 28.738 -0.044 0.000 0.904 60 Q HN 0.536 nan 8.270 nan 0.000 0.420 61 I N 0.475 120.970 120.570 -0.124 0.000 2.208 61 I HA -0.302 3.870 4.170 0.003 0.000 0.245 61 I C 2.419 178.476 176.117 -0.099 0.000 1.097 61 I CA 0.970 62.177 61.300 -0.154 0.000 1.363 61 I CB -0.406 37.418 38.000 -0.293 0.000 1.051 61 I HN 0.190 nan 8.210 nan 0.000 0.413 62 A N 0.785 123.556 122.820 -0.081 0.000 1.877 62 A HA -0.230 4.092 4.320 0.003 0.000 0.216 62 A C 2.326 179.903 177.584 -0.012 0.000 1.186 62 A CA 1.673 53.688 52.037 -0.036 0.000 0.620 62 A CB -0.450 18.535 19.000 -0.025 0.000 0.822 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 K N -0.392 119.999 120.400 -0.016 0.000 2.057 63 K HA -0.061 4.261 4.320 0.003 0.000 0.207 63 K C 2.323 178.931 176.600 0.012 0.000 1.049 63 K CA 1.112 57.398 56.287 -0.002 0.000 0.931 63 K CB -0.330 32.166 32.500 -0.007 0.000 0.714 63 K HN 0.443 nan 8.250 nan 0.000 0.440 64 A N 1.415 124.236 122.820 0.002 0.000 1.902 64 A HA -0.131 4.190 4.320 0.003 0.000 0.217 64 A C 2.132 179.756 177.584 0.068 0.000 1.181 64 A CA 1.239 53.288 52.037 0.021 0.000 0.623 64 A CB -0.590 18.400 19.000 -0.016 0.000 0.818 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 L N -0.666 120.581 121.223 0.040 0.000 2.056 65 L HA -0.189 4.153 4.340 0.003 0.000 0.207 65 L C 2.450 179.414 176.870 0.156 0.000 1.078 65 L CA 1.769 56.665 54.840 0.093 0.000 0.749 65 L CB -0.519 41.566 42.059 0.043 0.000 0.901 65 L HN 0.491 nan 8.230 nan 0.000 0.433 66 D N 0.196 120.649 120.400 0.088 0.000 2.097 66 D HA -0.262 4.380 4.640 0.003 0.000 0.195 66 D C 1.870 178.212 176.300 0.069 0.000 0.989 66 D CA 1.722 55.761 54.000 0.065 0.000 0.827 66 D CB -0.075 40.742 40.800 0.028 0.000 0.966 66 D HN 0.256 nan 8.370 nan 0.000 0.456 67 N N -1.246 117.500 118.700 0.076 0.000 2.166 67 N HA -0.206 4.535 4.740 0.003 0.000 0.186 67 N C 1.711 177.286 175.510 0.109 0.000 1.019 67 N CA 1.033 54.123 53.050 0.067 0.000 0.856 67 N CB -0.554 37.967 38.487 0.056 0.000 0.993 67 N HN 0.229 nan 8.380 nan 0.000 0.426 68 F N -0.388 119.576 119.950 0.023 0.000 2.293 68 F HA 0.120 4.649 4.527 0.003 0.000 0.300 68 F C 1.646 177.502 175.800 0.094 0.000 1.086 68 F CA 1.614 59.652 58.000 0.064 0.000 1.375 68 F CB -0.047 39.003 39.000 0.084 0.000 1.045 68 F HN 0.206 nan 8.300 nan 0.000 0.516 69 G N -0.109 108.756 108.800 0.107 0.000 2.227 69 G HA2 -0.154 3.808 3.960 0.003 0.000 0.168 69 G HA3 -0.154 3.808 3.960 0.003 0.000 0.168 69 G C 0.099 174.994 174.900 -0.008 0.000 1.006 69 G CA -0.132 44.906 45.100 -0.102 0.000 0.684 69 G HN 0.775 nan 8.290 nan 0.000 0.489 70 V N -1.018 119.075 119.914 0.297 0.000 2.872 70 V HA 0.462 4.584 4.120 0.003 0.000 0.307 70 V C 1.095 177.262 176.094 0.123 0.000 1.072 70 V CA 0.926 63.419 62.300 0.322 0.000 1.148 70 V CB 1.096 33.125 31.823 0.343 0.000 0.954 70 V HN 0.065 nan 8.190 nan 0.000 0.490 71 D N 1.595 122.065 120.400 0.117 0.000 2.213 71 D HA 0.127 4.769 4.640 0.003 0.000 0.205 71 D C -0.042 176.121 176.300 -0.229 0.000 0.961 71 D CA 1.565 55.509 54.000 -0.093 0.000 0.853 71 D CB 0.065 40.806 40.800 -0.098 0.000 0.967 71 D HN 0.788 nan 8.370 nan 0.000 0.496 72 Y N -0.389 119.980 120.300 0.115 0.000 2.524 72 Y HA 0.430 4.982 4.550 0.003 0.000 0.347 72 Y C -0.116 175.844 175.900 0.099 0.000 1.005 72 Y CA -1.437 56.726 58.100 0.106 0.000 1.025 72 Y CB 1.957 40.494 38.460 0.128 0.000 1.275 72 Y HN -0.275 nan 8.280 nan 0.000 0.460 73 I N -0.804 119.910 120.570 0.239 0.000 2.498 73 I HA 0.636 4.808 4.170 0.003 0.000 0.290 73 I C -1.016 175.186 176.117 0.142 0.000 1.032 73 I CA -0.764 60.629 61.300 0.156 0.000 1.073 73 I CB 2.177 40.233 38.000 0.093 0.000 1.251 73 I HN 0.617 nan 8.210 nan 0.000 0.426 74 E N 6.536 126.808 120.200 0.120 0.000 2.191 74 E HA 0.609 4.961 4.350 0.003 0.000 0.278 74 E C -1.513 175.140 176.600 0.089 0.000 0.972 74 E CA -0.813 55.653 56.400 0.110 0.000 0.804 74 E CB 1.766 31.532 29.700 0.110 0.000 1.110 74 E HN 0.680 nan 8.360 nan 0.000 0.394 75 L N 2.392 123.670 121.223 0.092 0.000 2.342 75 L HA 0.369 4.711 4.340 0.003 0.000 0.271 75 L C 0.376 177.298 176.870 0.087 0.000 1.008 75 L CA -1.037 53.851 54.840 0.080 0.000 0.818 75 L CB 1.875 43.978 42.059 0.073 0.000 1.296 75 L HN 0.507 nan 8.230 nan 0.000 0.427 76 T N 1.047 115.644 114.554 0.072 0.000 2.923 76 T HA -0.094 4.258 4.350 0.003 0.000 0.309 76 T C 0.599 175.351 174.700 0.085 0.000 1.059 76 T CA 0.315 62.453 62.100 0.064 0.000 1.133 76 T CB 0.388 69.293 68.868 0.062 0.000 1.053 76 T HN 0.624 nan 8.240 nan 0.000 0.530 77 S N 3.714 119.473 115.700 0.099 0.000 2.573 77 S HA 0.012 4.484 4.470 0.003 0.000 0.297 77 S C -1.266 173.382 174.600 0.080 0.000 1.280 77 S CA -1.158 57.105 58.200 0.104 0.000 1.061 77 S CB 0.389 63.657 63.200 0.112 0.000 0.812 77 S HN 0.453 nan 8.310 nan 0.000 0.500 78 P HA 0.033 nan 4.420 nan 0.000 0.225 78 P C 1.204 178.539 177.300 0.059 0.000 1.156 78 P CA 0.273 63.412 63.100 0.065 0.000 0.787 78 P CB 0.118 31.857 31.700 0.065 0.000 0.802 79 V N -0.101 119.850 119.914 0.062 0.000 2.970 79 V HA -0.112 4.010 4.120 0.003 0.000 0.260 79 V C 2.310 178.433 176.094 0.048 0.000 1.100 79 V CA 1.630 63.961 62.300 0.053 0.000 1.122 79 V CB -1.418 30.439 31.823 0.057 0.000 0.721 79 V HN 0.077 nan 8.190 nan 0.000 0.483 80 A N 0.187 123.039 122.820 0.053 0.000 1.933 80 A HA -0.006 4.316 4.320 0.003 0.000 0.218 80 A C 1.278 178.886 177.584 0.041 0.000 1.175 80 A CA 1.654 53.719 52.037 0.048 0.000 0.628 80 A CB -0.119 18.911 19.000 0.051 0.000 0.814 80 A HN 0.770 nan 8.150 nan 0.000 0.444 81 S N -3.698 112.028 115.700 0.043 0.000 2.615 81 S HA 0.386 4.858 4.470 0.003 0.000 0.268 81 S C 0.180 174.804 174.600 0.041 0.000 1.146 81 S CA -0.043 58.181 58.200 0.040 0.000 0.818 81 S CB 0.777 64.004 63.200 0.044 0.000 1.111 81 S HN 0.063 nan 8.310 nan 0.000 0.465 82 E N 0.265 120.487 120.200 0.037 0.000 2.107 82 E HA -0.114 4.238 4.350 0.003 0.000 0.191 82 E C 1.715 178.339 176.600 0.041 0.000 0.982 82 E CA 1.391 57.812 56.400 0.036 0.000 0.809 82 E CB -0.151 29.567 29.700 0.031 0.000 0.756 82 E HN 0.679 nan 8.360 nan 0.000 0.459 83 Q N 0.409 120.236 119.800 0.045 0.000 2.135 83 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 83 Q C 2.076 178.110 176.000 0.056 0.000 0.981 83 Q CA 1.942 57.776 55.803 0.052 0.000 0.856 83 Q CB -0.206 28.567 28.738 0.059 0.000 0.902 83 Q HN 0.055 nan 8.270 nan 0.000 0.425 84 S N -0.589 115.146 115.700 0.057 0.000 2.357 84 S HA -0.141 4.331 4.470 0.003 0.000 0.221 84 S C 2.230 176.863 174.600 0.056 0.000 1.031 84 S CA 1.352 59.588 58.200 0.061 0.000 0.982 84 S CB -0.625 62.611 63.200 0.061 0.000 0.853 84 S HN 0.634 nan 8.310 nan 0.000 0.458 85 R N 1.546 122.076 120.500 0.051 0.000 2.096 85 R HA -0.164 4.178 4.340 0.003 0.000 0.240 85 R C 2.084 178.411 176.300 0.045 0.000 1.139 85 R CA 2.213 58.342 56.100 0.048 0.000 0.952 85 R CB -1.590 28.736 30.300 0.044 0.000 0.854 85 R HN 0.631 nan 8.270 nan 0.000 0.436 86 Q N -0.029 119.797 119.800 0.043 0.000 2.020 86 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 86 Q C 1.916 177.940 176.000 0.040 0.000 0.982 86 Q CA 1.425 57.252 55.803 0.039 0.000 0.838 86 Q CB -0.046 28.714 28.738 0.037 0.000 0.899 86 Q HN 0.611 nan 8.270 nan 0.000 0.423 87 D N 0.145 120.573 120.400 0.046 0.000 2.149 87 D HA -0.167 4.475 4.640 0.003 0.000 0.198 87 D C 1.903 178.228 176.300 0.042 0.000 0.990 87 D CA 0.717 54.745 54.000 0.046 0.000 0.839 87 D CB -0.541 40.293 40.800 0.056 0.000 0.948 87 D HN 0.236 nan 8.370 nan 0.000 0.460 88 C N 0.972 120.300 119.300 0.047 0.000 2.413 88 C HA -0.149 4.313 4.460 0.003 0.000 0.277 88 C C 2.529 177.543 174.990 0.040 0.000 1.228 88 C CA 0.948 59.994 59.018 0.047 0.000 1.731 88 C CB -0.890 26.882 27.740 0.053 0.000 2.042 88 C HN 0.375 nan 8.230 nan 0.000 0.468 89 E N 0.509 120.732 120.200 0.039 0.000 2.070 89 E HA -0.217 4.135 4.350 0.003 0.000 0.197 89 E C 2.359 178.976 176.600 0.028 0.000 1.004 89 E CA 1.487 57.907 56.400 0.033 0.000 0.805 89 E CB -0.358 29.361 29.700 0.032 0.000 0.744 89 E HN 0.727 nan 8.360 nan 0.000 0.451 90 A N 1.275 124.112 122.820 0.028 0.000 1.865 90 A HA -0.211 4.111 4.320 0.003 0.000 0.217 90 A C 2.225 179.821 177.584 0.020 0.000 1.191 90 A CA 1.479 53.531 52.037 0.023 0.000 0.623 90 A CB -0.684 18.331 19.000 0.025 0.000 0.826 90 A HN 0.163 nan 8.150 nan 0.000 0.444 91 I N -0.871 119.712 120.570 0.023 0.000 2.439 91 I HA -0.240 3.932 4.170 0.003 0.000 0.251 91 I C 2.149 178.278 176.117 0.020 0.000 1.139 91 I CA 0.641 61.952 61.300 0.019 0.000 1.438 91 I CB -0.269 37.744 38.000 0.021 0.000 1.085 91 I HN 0.355 nan 8.210 nan 0.000 0.427 92 C N 0.700 120.015 119.300 0.024 0.000 2.449 92 C HA -0.092 4.370 4.460 0.003 0.000 0.283 92 C C 2.374 177.374 174.990 0.016 0.000 1.453 92 C CA 0.853 59.885 59.018 0.023 0.000 1.779 92 C CB -1.155 26.602 27.740 0.028 0.000 1.779 92 C HN 0.386 nan 8.230 nan 0.000 0.546 93 K N -0.013 120.396 120.400 0.015 0.000 2.353 93 K HA 0.220 4.542 4.320 0.003 0.000 0.195 93 K C 1.372 177.976 176.600 0.008 0.000 1.031 93 K CA 0.109 56.402 56.287 0.011 0.000 1.079 93 K CB 0.113 32.621 32.500 0.013 0.000 0.857 93 K HN 0.477 nan 8.250 nan 0.000 0.535 94 L N 0.023 121.251 121.223 0.007 0.000 2.376 94 L HA -0.009 4.333 4.340 0.003 0.000 0.219 94 L C 1.244 178.114 176.870 0.001 0.000 1.133 94 L CA 0.907 55.749 54.840 0.004 0.000 0.816 94 L CB -0.319 41.742 42.059 0.004 0.000 0.933 94 L HN 0.410 nan 8.230 nan 0.000 0.449 95 G N 0.241 109.041 108.800 0.000 0.000 2.148 95 G HA2 -0.276 3.686 3.960 0.003 0.000 0.254 95 G HA3 -0.276 3.686 3.960 0.003 0.000 0.254 95 G C 0.356 175.252 174.900 -0.007 0.000 0.981 95 G CA -0.181 44.916 45.100 -0.004 0.000 0.670 95 G HN 0.222 nan 8.290 nan 0.000 0.528 96 L N -1.199 120.022 121.223 -0.005 0.000 2.581 96 L HA 0.231 4.572 4.340 0.003 0.000 0.299 96 L C 2.222 179.081 176.870 -0.018 0.000 1.261 96 L CA 1.274 56.110 54.840 -0.007 0.000 0.866 96 L CB -0.277 41.782 42.059 0.000 0.000 1.113 96 L HN 0.420 nan 8.230 nan 0.000 0.514 97 K N 2.567 122.951 120.400 -0.026 0.000 2.044 97 K HA -0.041 4.281 4.320 0.003 0.000 0.204 97 K C 0.973 177.536 176.600 -0.062 0.000 1.049 97 K CA 1.095 57.355 56.287 -0.044 0.000 0.945 97 K CB -0.999 31.470 32.500 -0.051 0.000 0.724 97 K HN 0.913 nan 8.250 nan 0.000 0.440 98 C N 1.140 120.405 119.300 -0.059 0.000 2.727 98 C HA 0.523 4.984 4.460 0.003 0.000 0.401 98 C C 0.458 175.395 174.990 -0.088 0.000 1.294 98 C CA -1.565 57.397 59.018 -0.093 0.000 2.134 98 C CB -0.557 27.160 27.740 -0.038 0.000 2.724 98 C HN 0.567 nan 8.230 nan 0.000 0.677 99 K N 1.347 121.647 120.400 -0.166 0.000 2.270 99 K HA 0.515 4.837 4.320 0.003 0.000 0.276 99 K C -0.425 176.215 176.600 0.068 0.000 1.023 99 K CA 0.175 56.422 56.287 -0.067 0.000 0.955 99 K CB 0.473 32.903 32.500 -0.117 0.000 0.975 99 K HN 0.611 nan 8.250 nan 0.000 0.471 100 I N 4.800 125.418 120.570 0.081 0.000 2.339 100 I HA 0.239 4.411 4.170 0.003 0.000 0.290 100 I C -0.564 175.622 176.117 0.116 0.000 0.994 100 I CA -0.535 60.824 61.300 0.099 0.000 1.191 100 I CB 0.763 38.801 38.000 0.063 0.000 1.343 100 I HN 0.280 nan 8.210 nan 0.000 0.458 101 L N 5.230 126.534 121.223 0.134 0.000 2.334 101 L HA 0.653 4.995 4.340 0.003 0.000 0.273 101 L C 0.008 176.937 176.870 0.099 0.000 1.013 101 L CA -0.510 54.397 54.840 0.113 0.000 0.816 101 L CB 1.993 44.119 42.059 0.111 0.000 1.278 101 L HN 0.461 nan 8.230 nan 0.000 0.431 102 T N -0.500 114.106 114.554 0.088 0.000 2.907 102 T HA 0.298 4.650 4.350 0.003 0.000 0.292 102 T C -1.056 173.711 174.700 0.112 0.000 1.043 102 T CA -0.423 61.740 62.100 0.105 0.000 1.003 102 T CB 1.119 70.043 68.868 0.092 0.000 1.084 102 T HN 0.493 nan 8.240 nan 0.000 0.483 103 H N 4.447 123.531 119.070 0.023 0.000 2.552 103 H HA 0.544 5.102 4.556 0.003 0.000 0.311 103 H C -0.318 175.018 175.328 0.014 0.000 1.071 103 H CA -0.273 55.778 56.048 0.005 0.000 1.307 103 H CB 0.390 30.153 29.762 0.002 0.000 1.416 103 H HN 0.600 nan 8.280 nan 0.000 0.464 104 I N 0.056 120.572 120.570 -0.090 0.000 2.785 104 I HA 0.638 4.810 4.170 0.003 0.000 0.302 104 I C 0.272 176.342 176.117 -0.079 0.000 1.069 104 I CA -1.249 60.043 61.300 -0.014 0.000 1.045 104 I CB 1.553 39.568 38.000 0.026 0.000 1.236 104 I HN 0.409 nan 8.210 nan 0.000 0.429 105 R N 2.375 122.884 120.500 0.014 0.000 2.738 105 R HA 0.252 4.594 4.340 0.003 0.000 0.268 105 R C -0.021 176.215 176.300 -0.107 0.000 1.062 105 R CA 0.128 56.219 56.100 -0.015 0.000 1.158 105 R CB 0.030 30.419 30.300 0.150 0.000 1.046 105 R HN 0.889 nan 8.270 nan 0.000 0.493 106 C N 4.275 123.395 119.300 -0.299 0.000 2.305 106 C HA 0.432 4.894 4.460 0.003 0.000 0.378 106 C C -0.849 173.827 174.990 -0.523 0.000 1.047 106 C CA -0.172 58.666 59.018 -0.300 0.000 1.385 106 C CB -2.442 25.175 27.740 -0.204 0.000 1.825 106 C HN 0.762 nan 8.230 nan 0.000 0.508 107 H N 3.956 123.038 119.070 0.019 0.000 2.974 107 H HA 0.188 4.745 4.556 0.003 0.000 0.366 107 H C 0.325 175.641 175.328 -0.018 0.000 1.155 107 H CA -0.700 55.350 56.048 0.003 0.000 1.186 107 H CB 1.380 31.141 29.762 -0.002 0.000 1.799 107 H HN 0.432 nan 8.280 nan 0.000 0.541 108 M N 2.423 122.070 119.600 0.080 0.000 2.267 108 M HA -0.131 4.351 4.480 0.003 0.000 0.263 108 M C 1.697 177.944 176.300 -0.088 0.000 1.063 108 M CA 2.513 57.769 55.300 -0.075 0.000 1.090 108 M CB -0.774 31.751 32.600 -0.126 0.000 1.392 108 M HN 0.887 nan 8.290 nan 0.000 0.422 109 D N -0.963 119.430 120.400 -0.013 0.000 2.091 109 D HA -0.150 4.492 4.640 0.003 0.000 0.199 109 D C 1.559 177.875 176.300 0.027 0.000 0.980 109 D CA 1.430 55.420 54.000 -0.016 0.000 0.831 109 D CB -1.005 39.782 40.800 -0.021 0.000 0.987 109 D HN 0.487 nan 8.370 nan 0.000 0.460 110 D N 0.307 120.748 120.400 0.069 0.000 2.158 110 D HA -0.029 4.612 4.640 0.003 0.000 0.197 110 D C 2.351 178.712 176.300 0.101 0.000 0.995 110 D CA 1.758 55.811 54.000 0.089 0.000 0.846 110 D CB -0.341 40.530 40.800 0.119 0.000 0.941 110 D HN 0.511 nan 8.370 nan 0.000 0.456 111 A N 0.545 123.433 122.820 0.114 0.000 1.872 111 A HA -0.035 4.287 4.320 0.003 0.000 0.214 111 A C 2.459 180.224 177.584 0.302 0.000 1.187 111 A CA 2.467 54.629 52.037 0.208 0.000 0.614 111 A CB -1.027 18.138 19.000 0.276 0.000 0.826 111 A HN 0.246 nan 8.150 nan 0.000 0.442 112 R N -0.463 120.151 120.500 0.190 0.000 2.083 112 R HA -0.072 4.270 4.340 0.003 0.000 0.237 112 R C 2.224 178.629 176.300 0.175 0.000 1.137 112 R CA 2.011 58.243 56.100 0.219 0.000 0.951 112 R CB -1.873 28.436 30.300 0.015 0.000 0.851 112 R HN 0.410 nan 8.270 nan 0.000 0.434 113 V N 0.673 120.654 119.914 0.111 0.000 2.343 113 V HA -0.167 3.955 4.120 0.003 0.000 0.247 113 V C 3.025 179.175 176.094 0.094 0.000 1.051 113 V CA 1.786 64.139 62.300 0.088 0.000 1.036 113 V CB -0.963 30.900 31.823 0.066 0.000 0.654 113 V HN 0.762 nan 8.190 nan 0.000 0.451 114 A N 0.548 123.433 122.820 0.108 0.000 1.883 114 A HA -0.194 4.128 4.320 0.003 0.000 0.217 114 A C 2.429 180.066 177.584 0.088 0.000 1.186 114 A CA 2.479 54.574 52.037 0.096 0.000 0.624 114 A CB -0.839 18.221 19.000 0.100 0.000 0.822 114 A HN 0.698 nan 8.150 nan 0.000 0.444 115 V N -1.909 118.069 119.914 0.108 0.000 2.719 115 V HA -0.126 3.996 4.120 0.003 0.000 0.252 115 V C 1.784 177.914 176.094 0.060 0.000 1.065 115 V CA 2.217 64.554 62.300 0.063 0.000 1.086 115 V CB -0.790 31.038 31.823 0.010 0.000 0.700 115 V HN 0.604 nan 8.190 nan 0.000 0.467 116 E N 1.542 121.792 120.200 0.084 0.000 2.110 116 E HA -0.173 4.179 4.350 0.003 0.000 0.193 116 E C 2.337 178.967 176.600 0.051 0.000 0.988 116 E CA 1.958 58.398 56.400 0.067 0.000 0.804 116 E CB -0.357 29.387 29.700 0.073 0.000 0.745 116 E HN 0.910 nan 8.360 nan 0.000 0.458 117 T N -2.825 111.761 114.554 0.053 0.000 3.035 117 T HA 0.056 4.408 4.350 0.003 0.000 0.268 117 T C 1.561 176.284 174.700 0.038 0.000 1.109 117 T CA 0.722 62.849 62.100 0.045 0.000 1.119 117 T CB 0.197 69.095 68.868 0.050 0.000 0.900 117 T HN 0.305 nan 8.240 nan 0.000 0.503 118 G N 1.011 109.832 108.800 0.035 0.000 2.134 118 G HA2 -0.172 3.790 3.960 0.003 0.000 0.209 118 G HA3 -0.172 3.790 3.960 0.003 0.000 0.209 118 G C 0.153 175.070 174.900 0.028 0.000 0.993 118 G CA -0.028 45.088 45.100 0.026 0.000 0.669 118 G HN 1.406 nan 8.290 nan 0.000 0.519 119 V N -2.336 117.600 119.914 0.037 0.000 3.332 119 V HA 0.405 4.527 4.120 0.003 0.000 0.305 119 V C 1.152 177.267 176.094 0.036 0.000 1.114 119 V CA 0.848 63.174 62.300 0.043 0.000 1.194 119 V CB 0.865 32.721 31.823 0.055 0.000 1.027 119 V HN 0.098 nan 8.190 nan 0.000 0.492 120 D N 1.447 121.876 120.400 0.049 0.000 2.354 120 D HA 0.307 4.949 4.640 0.003 0.000 0.209 120 D C 0.694 177.029 176.300 0.057 0.000 1.015 120 D CA 1.470 55.498 54.000 0.048 0.000 0.867 120 D CB 0.925 41.760 40.800 0.058 0.000 0.933 120 D HN 1.024 nan 8.370 nan 0.000 0.520 121 G N 0.190 109.027 108.800 0.061 0.000 2.556 121 G HA2 0.397 4.359 3.960 0.003 0.000 0.294 121 G HA3 0.397 4.359 3.960 0.003 0.000 0.294 121 G C -1.255 173.671 174.900 0.043 0.000 1.516 121 G CA -0.620 44.510 45.100 0.051 0.000 0.824 121 G HN 0.003 nan 8.290 nan 0.000 0.535 122 V N -1.215 118.714 119.914 0.025 0.000 2.459 122 V HA 0.726 4.848 4.120 0.003 0.000 0.295 122 V C -1.059 175.017 176.094 -0.030 0.000 1.029 122 V CA -1.138 61.170 62.300 0.012 0.000 0.874 122 V CB 1.952 33.791 31.823 0.028 0.000 0.985 122 V HN 0.469 nan 8.190 nan 0.000 0.438 123 D N 4.257 124.615 120.400 -0.070 0.000 2.441 123 D HA 0.396 5.038 4.640 0.003 0.000 0.221 123 D C -0.000 176.130 176.300 -0.284 0.000 1.156 123 D CA 0.133 54.038 54.000 -0.158 0.000 0.896 123 D CB 1.372 42.088 40.800 -0.139 0.000 1.028 123 D HN 0.530 nan 8.370 nan 0.000 0.509 124 V N 2.457 122.247 119.914 -0.206 0.000 2.498 124 V HA 0.220 4.342 4.120 0.003 0.000 0.279 124 V C 0.590 176.448 176.094 -0.393 0.000 1.048 124 V CA -0.585 61.573 62.300 -0.237 0.000 0.967 124 V CB 1.708 33.479 31.823 -0.087 0.000 0.988 124 V HN 0.162 nan 8.190 nan 0.000 0.473 125 V N 6.361 126.040 119.914 -0.392 0.000 2.459 125 V HA 0.492 4.613 4.120 0.003 0.000 0.295 125 V C -0.124 175.755 176.094 -0.359 0.000 1.029 125 V CA -0.488 61.579 62.300 -0.388 0.000 0.874 125 V CB 1.865 33.536 31.823 -0.254 0.000 0.985 125 V HN 0.754 nan 8.190 nan 0.000 0.438 126 I N 2.998 123.310 120.570 -0.430 0.000 2.498 126 I HA 0.777 4.949 4.170 0.003 0.000 0.301 126 I C 0.640 176.726 176.117 -0.053 0.000 0.984 126 I CA -0.028 61.120 61.300 -0.254 0.000 1.204 126 I CB 1.539 39.376 38.000 -0.272 0.000 1.362 126 I HN 0.719 nan 8.210 nan 0.000 0.471 127 G N 3.196 112.006 108.800 0.017 0.000 2.389 127 G HA2 0.290 4.252 3.960 0.003 0.000 0.328 127 G HA3 0.290 4.252 3.960 0.003 0.000 0.328 127 G C 0.542 175.493 174.900 0.086 0.000 1.133 127 G CA -0.224 44.906 45.100 0.050 0.000 0.891 127 G HN 0.680 nan 8.290 nan 0.000 0.485 128 T N 1.220 115.773 114.554 -0.002 0.000 2.721 128 T HA -0.251 4.100 4.350 0.003 0.000 0.268 128 T C 2.684 177.221 174.700 -0.273 0.000 1.038 128 T CA 2.310 64.270 62.100 -0.233 0.000 1.145 128 T CB -0.197 68.561 68.868 -0.182 0.000 0.858 128 T HN 0.710 nan 8.240 nan 0.000 0.459 129 S N 0.692 116.329 115.700 -0.105 0.000 2.603 129 S HA 0.087 4.559 4.470 0.003 0.000 0.229 129 S C 1.998 176.586 174.600 -0.019 0.000 0.972 129 S CA 0.822 58.981 58.200 -0.069 0.000 0.935 129 S CB -0.483 62.704 63.200 -0.022 0.000 0.769 129 S HN 0.707 nan 8.310 nan 0.000 0.536 130 Q N 0.355 120.175 119.800 0.033 0.000 2.356 130 Q HA 0.359 4.701 4.340 0.003 0.000 0.205 130 Q C 0.406 176.556 176.000 0.250 0.000 0.901 130 Q CA 0.098 55.978 55.803 0.129 0.000 0.938 130 Q CB -0.558 28.259 28.738 0.132 0.000 1.081 130 Q HN 0.981 nan 8.270 nan 0.000 0.517 131 Y N -1.831 118.502 120.300 0.056 0.000 2.492 131 Y HA 0.686 5.238 4.550 0.003 0.000 0.346 131 Y C -0.896 175.041 175.900 0.061 0.000 0.997 131 Y CA -3.056 55.087 58.100 0.071 0.000 1.025 131 Y CB 1.074 39.581 38.460 0.080 0.000 1.263 131 Y HN 0.115 nan 8.280 nan 0.000 0.454 132 L N 0.825 122.151 121.223 0.171 0.000 2.309 132 L HA 0.809 5.151 4.340 0.003 0.000 0.261 132 L C -0.771 176.209 176.870 0.182 0.000 1.021 132 L CA -1.468 53.425 54.840 0.089 0.000 0.823 132 L CB 2.249 44.349 42.059 0.068 0.000 1.366 132 L HN 0.808 nan 8.230 nan 0.000 0.423 133 R N 1.177 121.746 120.500 0.115 0.000 2.439 133 R HA 0.707 5.048 4.340 0.003 0.000 0.310 133 R C -1.422 174.948 176.300 0.115 0.000 0.955 133 R CA -0.576 55.593 56.100 0.114 0.000 0.853 133 R CB 1.188 31.526 30.300 0.063 0.000 1.171 133 R HN 0.964 nan 8.270 nan 0.000 0.449 134 K N 1.015 121.513 120.400 0.165 0.000 2.542 134 K HA 0.354 4.675 4.320 0.003 0.000 0.259 134 K C -1.474 175.209 176.600 0.138 0.000 0.932 134 K CA -0.836 55.539 56.287 0.146 0.000 0.820 134 K CB 0.865 33.457 32.500 0.154 0.000 1.345 134 K HN 0.434 nan 8.250 nan 0.000 0.432 135 Y N 0.115 120.465 120.300 0.084 0.000 2.359 135 Y HA 0.590 5.142 4.550 0.003 0.000 0.330 135 Y C 0.225 176.176 175.900 0.085 0.000 1.143 135 Y CA -0.150 57.990 58.100 0.067 0.000 1.318 135 Y CB 0.606 39.089 38.460 0.039 0.000 1.234 135 Y HN 1.008 nan 8.280 nan 0.000 0.522 136 S N 0.813 116.565 115.700 0.087 0.000 2.668 136 S HA 0.717 5.189 4.470 0.003 0.000 0.277 136 S C 0.071 174.706 174.600 0.060 0.000 1.170 136 S CA 0.408 58.662 58.200 0.090 0.000 0.994 136 S CB -0.662 62.636 63.200 0.164 0.000 1.051 136 S HN 2.894 nan 8.310 nan 0.000 0.484 141 M N 0.694 120.268 119.600 -0.043 0.000 2.528 141 M HA 0.528 5.010 4.480 0.003 0.000 0.321 141 M C -0.909 175.255 176.300 -0.226 0.000 1.153 141 M CA -0.032 55.156 55.300 -0.187 0.000 0.951 141 M CB 2.185 34.662 32.600 -0.205 0.000 1.705 141 M HN 0.500 nan 8.290 nan 0.000 0.451 142 T N 3.576 117.900 114.554 -0.383 0.000 2.848 142 T HA 0.745 5.097 4.350 0.003 0.000 0.285 142 T C -1.905 172.581 174.700 -0.357 0.000 0.995 142 T CA -0.267 61.703 62.100 -0.218 0.000 0.970 142 T CB 0.428 69.259 68.868 -0.062 0.000 0.976 142 T HN 0.502 nan 8.240 nan 0.000 0.441 143 Y N 4.118 124.454 120.300 0.059 0.000 2.477 143 Y HA 0.567 5.119 4.550 0.003 0.000 0.347 143 Y C 0.222 176.174 175.900 0.087 0.000 0.981 143 Y CA -1.613 56.514 58.100 0.045 0.000 1.033 143 Y CB 1.232 39.713 38.460 0.035 0.000 1.245 143 Y HN 0.412 nan 8.280 nan 0.000 0.455 144 I N 4.591 125.282 120.570 0.202 0.000 2.529 144 I HA 0.146 4.318 4.170 0.003 0.000 0.284 144 I C 0.627 176.841 176.117 0.162 0.000 1.082 144 I CA -0.637 60.764 61.300 0.169 0.000 1.406 144 I CB 0.037 38.069 38.000 0.054 0.000 1.405 144 I HN 0.602 nan 8.210 nan 0.000 0.548 145 I N 2.149 122.804 120.570 0.142 0.000 3.004 145 I HA 0.151 4.323 4.170 0.003 0.000 0.287 145 I C 1.080 177.231 176.117 0.057 0.000 1.144 145 I CA -0.290 61.057 61.300 0.078 0.000 1.353 145 I CB 0.470 38.505 38.000 0.058 0.000 1.417 145 I HN 0.458 nan 8.210 nan 0.000 0.602 146 D N 2.740 123.156 120.400 0.026 0.000 2.123 146 D HA -0.201 4.441 4.640 0.003 0.000 0.196 146 D C 2.420 178.739 176.300 0.031 0.000 0.992 146 D CA 2.127 56.140 54.000 0.022 0.000 0.833 146 D CB -0.215 40.586 40.800 0.003 0.000 0.954 146 D HN 0.906 nan 8.370 nan 0.000 0.455 147 S N 1.435 117.154 115.700 0.031 0.000 2.369 147 S HA -0.183 4.289 4.470 0.003 0.000 0.225 147 S C 2.191 176.819 174.600 0.047 0.000 1.043 147 S CA 2.652 60.874 58.200 0.037 0.000 1.074 147 S CB -0.559 62.667 63.200 0.043 0.000 0.962 147 S HN 0.256 nan 8.310 nan 0.000 0.433 148 A N 0.318 123.173 122.820 0.059 0.000 1.858 148 A HA -0.019 4.303 4.320 0.003 0.000 0.216 148 A C 2.493 180.123 177.584 0.077 0.000 1.190 148 A CA 2.540 54.620 52.037 0.072 0.000 0.617 148 A CB -1.435 17.631 19.000 0.109 0.000 0.827 148 A HN 0.487 nan 8.150 nan 0.000 0.443 149 T N -0.197 114.396 114.554 0.065 0.000 2.759 149 T HA -0.069 4.283 4.350 0.003 0.000 0.269 149 T C 2.179 176.914 174.700 0.059 0.000 1.042 149 T CA 2.308 64.437 62.100 0.049 0.000 1.140 149 T CB -0.590 68.299 68.868 0.035 0.000 0.864 149 T HN 0.803 nan 8.240 nan 0.000 0.455 150 E N 0.935 121.170 120.200 0.059 0.000 2.085 150 E HA -0.150 4.202 4.350 0.003 0.000 0.194 150 E C 2.396 179.065 176.600 0.115 0.000 0.994 150 E CA 1.576 58.018 56.400 0.071 0.000 0.801 150 E CB -1.349 28.376 29.700 0.042 0.000 0.743 150 E HN 0.428 nan 8.360 nan 0.000 0.453 151 V N 0.833 120.806 119.914 0.099 0.000 2.252 151 V HA -0.313 3.809 4.120 0.003 0.000 0.249 151 V C 2.696 178.912 176.094 0.204 0.000 1.056 151 V CA 2.221 64.609 62.300 0.146 0.000 1.022 151 V CB -0.539 31.341 31.823 0.095 0.000 0.641 151 V HN 0.624 nan 8.190 nan 0.000 0.445 152 I N 0.444 121.097 120.570 0.138 0.000 2.163 152 I HA -0.256 3.916 4.170 0.003 0.000 0.243 152 I C 2.346 178.518 176.117 0.093 0.000 1.085 152 I CA 1.692 63.056 61.300 0.107 0.000 1.347 152 I CB -0.602 37.433 38.000 0.059 0.000 1.044 152 I HN 0.358 nan 8.210 nan 0.000 0.408 153 N N 0.585 119.343 118.700 0.098 0.000 2.188 153 N HA -0.201 4.541 4.740 0.003 0.000 0.184 153 N C 1.801 177.376 175.510 0.108 0.000 1.018 153 N CA 1.275 54.373 53.050 0.080 0.000 0.858 153 N CB -0.577 37.955 38.487 0.074 0.000 0.989 153 N HN 0.313 nan 8.380 nan 0.000 0.426 154 F N 2.136 122.096 119.950 0.017 0.000 2.069 154 F HA -0.188 4.341 4.527 0.003 0.000 0.298 154 F C 2.149 177.960 175.800 0.019 0.000 1.113 154 F CA 1.160 59.171 58.000 0.019 0.000 1.214 154 F CB -0.536 38.478 39.000 0.023 0.000 0.978 154 F HN -0.220 nan 8.300 nan 0.000 0.474 155 V N 0.673 120.552 119.914 -0.060 0.000 2.295 155 V HA -0.309 3.813 4.120 0.003 0.000 0.246 155 V C 2.429 178.426 176.094 -0.162 0.000 1.049 155 V CA 2.352 64.548 62.300 -0.173 0.000 1.024 155 V CB -0.756 31.089 31.823 0.036 0.000 0.648 155 V HN 0.283 nan 8.190 nan 0.000 0.447 156 K N 0.820 121.177 120.400 -0.071 0.000 2.063 156 K HA -0.191 4.131 4.320 0.003 0.000 0.208 156 K C 2.335 178.881 176.600 -0.090 0.000 1.048 156 K CA 1.854 58.105 56.287 -0.059 0.000 0.928 156 K CB -0.389 32.096 32.500 -0.024 0.000 0.713 156 K HN 0.627 nan 8.250 nan 0.000 0.442 157 S N 0.260 115.891 115.700 -0.116 0.000 2.481 157 S HA -0.082 4.390 4.470 0.003 0.000 0.231 157 S C 1.893 176.391 174.600 -0.169 0.000 0.996 157 S CA 1.220 59.353 58.200 -0.112 0.000 0.942 157 S CB -0.127 63.026 63.200 -0.079 0.000 0.768 157 S HN 0.288 nan 8.310 nan 0.000 0.520 158 K N 0.766 120.999 120.400 -0.277 0.000 2.417 158 K HA 0.553 4.875 4.320 0.003 0.000 0.196 158 K C 1.373 177.884 176.600 -0.149 0.000 1.023 158 K CA 0.496 56.628 56.287 -0.258 0.000 1.122 158 K CB -1.403 30.843 32.500 -0.423 0.000 0.850 158 K HN 1.326 nan 8.250 nan 0.000 0.521 159 G N -0.103 108.630 108.800 -0.111 0.000 2.143 159 G HA2 -0.156 3.806 3.960 0.003 0.000 0.249 159 G HA3 -0.156 3.806 3.960 0.003 0.000 0.249 159 G C 0.026 174.896 174.900 -0.050 0.000 0.981 159 G CA 0.259 45.320 45.100 -0.065 0.000 0.665 159 G HN 0.444 nan 8.290 nan 0.000 0.528 160 I N 1.030 121.561 120.570 -0.064 0.000 2.498 160 I HA 0.406 4.578 4.170 0.003 0.000 0.301 160 I C 0.639 176.747 176.117 -0.015 0.000 0.984 160 I CA -0.847 60.432 61.300 -0.035 0.000 1.204 160 I CB 1.368 39.342 38.000 -0.044 0.000 1.362 160 I HN 0.180 nan 8.210 nan 0.000 0.471 161 E N 3.410 123.615 120.200 0.010 0.000 2.354 161 E HA 0.330 4.682 4.350 0.003 0.000 0.269 161 E C -0.991 175.615 176.600 0.010 0.000 1.036 161 E CA -0.301 56.109 56.400 0.017 0.000 0.876 161 E CB 1.731 31.457 29.700 0.045 0.000 1.009 161 E HN 0.336 nan 8.360 nan 0.000 0.416 162 V N 3.913 123.830 119.914 0.004 0.000 2.487 162 V HA 0.401 4.523 4.120 0.003 0.000 0.298 162 V C -0.820 175.274 176.094 -0.000 0.000 1.028 162 V CA -0.621 61.687 62.300 0.013 0.000 0.860 162 V CB 1.506 33.351 31.823 0.037 0.000 0.991 162 V HN 0.630 nan 8.190 nan 0.000 0.427 163 R N 5.363 125.854 120.500 -0.014 0.000 2.589 163 R HA 0.531 4.873 4.340 0.003 0.000 0.293 163 R C -2.081 174.243 176.300 0.040 0.000 0.963 163 R CA -0.560 55.524 56.100 -0.027 0.000 0.905 163 R CB 1.848 32.080 30.300 -0.114 0.000 1.144 163 R HN 0.703 nan 8.270 nan 0.000 0.459 164 F N 1.945 121.827 119.950 -0.113 0.000 2.493 164 F HA 0.485 5.014 4.527 0.003 0.000 0.329 164 F C -1.029 174.747 175.800 -0.040 0.000 1.126 164 F CA -0.119 57.839 58.000 -0.071 0.000 0.937 164 F CB 2.148 41.125 39.000 -0.039 0.000 1.146 164 F HN 0.436 nan 8.300 nan 0.000 0.442 165 S N 2.028 117.446 115.700 -0.470 0.000 2.627 165 S HA 0.727 5.198 4.470 0.003 0.000 0.283 165 S C -1.264 173.136 174.600 -0.334 0.000 1.127 165 S CA -0.713 57.351 58.200 -0.226 0.000 0.863 165 S CB 1.840 64.936 63.200 -0.174 0.000 1.121 165 S HN 0.741 nan 8.310 nan 0.000 0.479 166 S N 0.627 116.278 115.700 -0.082 0.000 2.513 166 S HA 0.625 5.097 4.470 0.003 0.000 0.299 166 S C -0.747 173.828 174.600 -0.041 0.000 1.087 166 S CA -0.774 57.360 58.200 -0.110 0.000 1.012 166 S CB 1.636 64.754 63.200 -0.136 0.000 1.044 166 S HN 0.704 nan 8.310 nan 0.000 0.485 167 E N 0.460 120.641 120.200 -0.031 0.000 2.349 167 E HA 0.178 4.530 4.350 0.003 0.000 0.262 167 E C -0.477 176.146 176.600 0.037 0.000 1.088 167 E CA -0.088 56.316 56.400 0.007 0.000 0.899 167 E CB 0.411 30.116 29.700 0.008 0.000 1.044 167 E HN 0.783 nan 8.360 nan 0.000 0.420 168 D N 1.377 121.823 120.400 0.076 0.000 2.708 168 D HA -0.177 4.465 4.640 0.003 0.000 0.236 168 D C 0.283 176.651 176.300 0.114 0.000 1.146 168 D CA 1.064 55.131 54.000 0.112 0.000 0.662 168 D CB -1.183 39.663 40.800 0.076 0.000 1.059 168 D HN 0.383 nan 8.370 nan 0.000 0.428 169 S N -1.061 114.702 115.700 0.105 0.000 2.407 169 S HA -0.200 4.271 4.470 0.003 0.000 0.235 169 S C 1.520 176.030 174.600 -0.151 0.000 1.036 169 S CA 1.124 59.305 58.200 -0.032 0.000 1.013 169 S CB -0.241 62.918 63.200 -0.068 0.000 0.820 169 S HN 0.515 nan 8.310 nan 0.000 0.476 170 F N 0.778 120.783 119.950 0.092 0.000 2.765 170 F HA 0.238 4.767 4.527 0.003 0.000 0.302 170 F C 1.877 177.717 175.800 0.066 0.000 1.111 170 F CA 0.111 58.165 58.000 0.090 0.000 1.359 170 F CB 0.138 39.206 39.000 0.114 0.000 1.097 170 F HN -0.019 nan 8.300 nan 0.000 0.577 171 R N -1.271 119.330 120.500 0.168 0.000 2.572 171 R HA 0.245 4.587 4.340 0.003 0.000 0.370 171 R C 0.245 176.581 176.300 0.058 0.000 1.005 171 R CA -0.018 56.149 56.100 0.112 0.000 1.146 171 R CB 0.600 30.965 30.300 0.108 0.000 1.390 171 R HN -0.012 nan 8.270 nan 0.000 0.553 172 S N 1.153 116.871 115.700 0.030 0.000 2.632 172 S HA 0.051 4.523 4.470 0.003 0.000 0.271 172 S C -0.206 174.395 174.600 0.000 0.000 1.260 172 S CA -0.573 57.631 58.200 0.007 0.000 1.010 172 S CB 1.303 64.489 63.200 -0.022 0.000 0.965 172 S HN 0.103 nan 8.310 nan 0.000 0.534 173 D N 0.724 121.126 120.400 0.004 0.000 2.450 173 D HA 0.041 4.683 4.640 0.003 0.000 0.247 173 D C 0.968 177.257 176.300 -0.018 0.000 1.162 173 D CA 0.167 54.168 54.000 0.001 0.000 0.879 173 D CB 0.383 41.188 40.800 0.009 0.000 1.163 173 D HN 0.392 nan 8.370 nan 0.000 0.472 174 L N 3.758 124.969 121.223 -0.019 0.000 2.046 174 L HA -0.190 4.152 4.340 0.003 0.000 0.208 174 L C 2.511 179.361 176.870 -0.034 0.000 1.077 174 L CA 0.597 55.417 54.840 -0.033 0.000 0.747 174 L CB -0.265 41.783 42.059 -0.018 0.000 0.896 174 L HN 0.391 nan 8.230 nan 0.000 0.432 175 V N 0.100 120.003 119.914 -0.017 0.000 2.278 175 V HA -0.389 3.733 4.120 0.003 0.000 0.251 175 V C 2.131 178.215 176.094 -0.016 0.000 1.062 175 V CA 2.251 64.542 62.300 -0.014 0.000 1.038 175 V CB -0.544 31.277 31.823 -0.003 0.000 0.646 175 V HN 0.480 nan 8.190 nan 0.000 0.447 176 D N -0.544 119.855 120.400 -0.001 0.000 2.078 176 D HA -0.141 4.501 4.640 0.003 0.000 0.193 176 D C 1.903 178.164 176.300 -0.065 0.000 0.990 176 D CA 1.330 55.350 54.000 0.033 0.000 0.827 176 D CB -0.553 40.302 40.800 0.091 0.000 0.975 176 D HN 0.323 nan 8.370 nan 0.000 0.451 177 L N 0.503 121.648 121.223 -0.131 0.000 1.989 177 L HA -0.154 4.188 4.340 0.003 0.000 0.211 177 L C 2.186 178.844 176.870 -0.354 0.000 1.071 177 L CA 1.591 56.239 54.840 -0.320 0.000 0.749 177 L CB -0.572 41.328 42.059 -0.265 0.000 0.890 177 L HN 0.055 nan 8.230 nan 0.000 0.431 178 L N -1.306 119.825 121.223 -0.154 0.000 2.056 178 L HA -0.184 4.158 4.340 0.003 0.000 0.207 178 L C 2.488 179.322 176.870 -0.060 0.000 1.078 178 L CA 1.337 56.143 54.840 -0.057 0.000 0.749 178 L CB -0.726 41.321 42.059 -0.020 0.000 0.901 178 L HN 0.245 nan 8.230 nan 0.000 0.433 179 S N 0.263 115.916 115.700 -0.079 0.000 2.370 179 S HA -0.212 4.259 4.470 0.003 0.000 0.226 179 S C 1.848 176.380 174.600 -0.114 0.000 1.033 179 S CA 1.552 59.706 58.200 -0.077 0.000 1.011 179 S CB -0.400 62.766 63.200 -0.056 0.000 0.852 179 S HN 0.276 nan 8.310 nan 0.000 0.457 180 L N 0.559 121.666 121.223 -0.193 0.000 2.027 180 L HA -0.058 4.284 4.340 0.003 0.000 0.206 180 L C 2.003 178.771 176.870 -0.168 0.000 1.074 180 L CA 1.811 56.478 54.840 -0.288 0.000 0.745 180 L CB -0.808 40.902 42.059 -0.582 0.000 0.898 180 L HN 0.192 nan 8.230 nan 0.000 0.433 181 Y N 0.385 120.612 120.300 -0.122 0.000 2.274 181 Y HA -0.226 4.326 4.550 0.003 0.000 0.290 181 Y C 2.688 178.508 175.900 -0.133 0.000 1.145 181 Y CA 1.424 59.461 58.100 -0.106 0.000 1.203 181 Y CB -0.814 37.611 38.460 -0.058 0.000 0.984 181 Y HN 0.320 nan 8.280 nan 0.000 0.533 182 K N 0.041 120.462 120.400 0.035 0.000 2.057 182 K HA -0.123 4.198 4.320 0.003 0.000 0.206 182 K C 2.296 178.851 176.600 -0.075 0.000 1.050 182 K CA 1.030 57.302 56.287 -0.026 0.000 0.935 182 K CB -0.170 32.309 32.500 -0.035 0.000 0.715 182 K HN 0.198 nan 8.250 nan 0.000 0.439 183 A N 0.659 123.414 122.820 -0.107 0.000 1.877 183 A HA -0.129 4.193 4.320 0.003 0.000 0.216 183 A C 2.235 179.716 177.584 -0.171 0.000 1.186 183 A CA 1.592 53.548 52.037 -0.135 0.000 0.620 183 A CB -0.735 18.179 19.000 -0.143 0.000 0.822 183 A HN 0.204 nan 8.150 nan 0.000 0.443 184 V N 0.245 120.009 119.914 -0.250 0.000 2.427 184 V HA -0.218 3.904 4.120 0.003 0.000 0.248 184 V C 2.266 178.222 176.094 -0.231 0.000 1.051 184 V CA 2.556 64.627 62.300 -0.382 0.000 1.048 184 V CB -0.545 30.812 31.823 -0.777 0.000 0.666 184 V HN 0.699 nan 8.190 nan 0.000 0.456 185 D N 0.215 120.527 120.400 -0.148 0.000 2.123 185 D HA -0.175 4.467 4.640 0.003 0.000 0.196 185 D C 2.281 178.531 176.300 -0.084 0.000 0.992 185 D CA 1.970 55.910 54.000 -0.099 0.000 0.833 185 D CB -0.103 40.656 40.800 -0.068 0.000 0.954 185 D HN 0.435 nan 8.370 nan 0.000 0.455 186 K N 0.516 120.866 120.400 -0.083 0.000 2.032 186 K HA -0.121 4.201 4.320 0.003 0.000 0.209 186 K C 2.310 178.872 176.600 -0.064 0.000 1.048 186 K CA 1.684 57.932 56.287 -0.065 0.000 0.927 186 K CB -1.359 31.105 32.500 -0.061 0.000 0.712 186 K HN 0.364 nan 8.250 nan 0.000 0.441 187 I N -0.430 120.089 120.570 -0.085 0.000 2.264 187 I HA -0.015 4.156 4.170 0.003 0.000 0.248 187 I C 1.286 177.365 176.117 -0.064 0.000 1.111 187 I CA 1.184 62.440 61.300 -0.074 0.000 1.382 187 I CB -0.563 37.377 38.000 -0.100 0.000 1.060 187 I HN 0.622 nan 8.210 nan 0.000 0.418 188 G N 1.218 109.971 108.800 -0.079 0.000 3.439 188 G HA2 0.111 4.073 3.960 0.003 0.000 0.686 188 G HA3 0.111 4.073 3.960 0.003 0.000 0.686 188 G C -0.679 174.186 174.900 -0.059 0.000 1.075 188 G CA -0.390 44.674 45.100 -0.060 0.000 0.926 188 G HN 0.516 nan 8.290 nan 0.000 0.485 189 V N -0.591 119.287 119.914 -0.060 0.000 3.181 189 V HA 0.752 4.874 4.120 0.003 0.000 0.308 189 V C 0.957 177.028 176.094 -0.037 0.000 1.214 189 V CA -0.485 61.789 62.300 -0.045 0.000 1.053 189 V CB 1.715 33.509 31.823 -0.048 0.000 1.069 189 V HN 0.493 nan 8.190 nan 0.000 0.441 190 N N 0.235 118.918 118.700 -0.029 0.000 2.216 190 N HA 0.154 4.896 4.740 0.003 0.000 0.183 190 N C 0.483 175.958 175.510 -0.057 0.000 1.017 190 N CA 1.045 54.078 53.050 -0.029 0.000 0.861 190 N CB -0.044 38.433 38.487 -0.016 0.000 0.986 190 N HN 0.605 nan 8.380 nan 0.000 0.428 191 R N -0.200 120.249 120.500 -0.085 0.000 2.680 191 R HA 0.440 4.781 4.340 0.003 0.000 0.269 191 R C -1.608 174.620 176.300 -0.120 0.000 1.026 191 R CA -0.772 55.250 56.100 -0.130 0.000 0.889 191 R CB 2.413 32.578 30.300 -0.225 0.000 1.241 191 R HN -0.070 nan 8.270 nan 0.000 0.463 192 V N -1.057 118.742 119.914 -0.192 0.000 2.715 192 V HA 0.935 5.057 4.120 0.003 0.000 0.310 192 V C 0.051 175.953 176.094 -0.320 0.000 1.054 192 V CA -0.621 61.502 62.300 -0.296 0.000 0.928 192 V CB 1.774 33.223 31.823 -0.624 0.000 1.007 192 V HN 0.826 nan 8.190 nan 0.000 0.437 193 G N 3.122 111.762 108.800 -0.266 0.000 2.454 193 G HA2 0.742 4.704 3.960 0.003 0.000 0.329 193 G HA3 0.742 4.704 3.960 0.003 0.000 0.329 193 G C -1.209 173.633 174.900 -0.096 0.000 1.177 193 G CA -0.782 44.218 45.100 -0.168 0.000 0.951 193 G HN 0.617 nan 8.290 nan 0.000 0.485 194 I N 0.663 121.198 120.570 -0.058 0.000 2.545 194 I HA 0.624 4.796 4.170 0.003 0.000 0.292 194 I C -0.159 175.969 176.117 0.019 0.000 1.040 194 I CA -0.975 60.338 61.300 0.022 0.000 1.068 194 I CB 1.569 39.590 38.000 0.034 0.000 1.251 194 I HN 0.609 nan 8.210 nan 0.000 0.424 195 A N 4.185 127.076 122.820 0.118 0.000 2.353 195 A HA 0.490 4.812 4.320 0.003 0.000 0.299 195 A C -0.807 176.991 177.584 0.357 0.000 1.089 195 A CA -0.564 51.577 52.037 0.173 0.000 0.736 195 A CB 1.033 20.084 19.000 0.085 0.000 1.195 195 A HN 0.621 nan 8.150 nan 0.000 0.447 196 D N 2.832 123.473 120.400 0.401 0.000 2.522 196 D HA 0.248 4.889 4.640 0.003 0.000 0.218 196 D C 1.083 177.592 176.300 0.348 0.000 1.149 196 D CA 0.274 54.513 54.000 0.398 0.000 0.981 196 D CB 0.311 41.266 40.800 0.258 0.000 1.041 196 D HN 0.379 nan 8.370 nan 0.000 0.518 197 T N 1.235 115.948 114.554 0.265 0.000 2.833 197 T HA -0.121 4.231 4.350 0.003 0.000 0.269 197 T C 1.659 176.315 174.700 -0.072 0.000 1.054 197 T CA 0.745 62.911 62.100 0.109 0.000 1.135 197 T CB 0.175 69.077 68.868 0.057 0.000 0.869 197 T HN 0.298 nan 8.240 nan 0.000 0.466 198 V N -0.003 119.934 119.914 0.038 0.000 3.590 198 V HA 0.407 4.529 4.120 0.003 0.000 0.265 198 V C 1.441 177.555 176.094 0.034 0.000 1.239 198 V CA 0.937 63.241 62.300 0.006 0.000 1.117 198 V CB -0.340 31.504 31.823 0.035 0.000 0.818 198 V HN 0.677 nan 8.190 nan 0.000 0.451 199 G N 0.211 109.065 108.800 0.090 0.000 2.225 199 G HA2 -0.308 3.654 3.960 0.003 0.000 0.264 199 G HA3 -0.308 3.654 3.960 0.003 0.000 0.264 199 G C 0.710 175.626 174.900 0.027 0.000 1.060 199 G CA 0.624 45.778 45.100 0.089 0.000 0.833 199 G HN 1.116 nan 8.290 nan 0.000 0.498 200 C N -1.692 117.610 119.300 0.004 0.000 3.230 200 C HA 0.790 5.252 4.460 0.003 0.000 0.300 200 C C 1.742 176.682 174.990 -0.083 0.000 1.292 200 C CA 0.487 59.494 59.018 -0.018 0.000 1.707 200 C CB -0.534 27.218 27.740 0.020 0.000 2.181 200 C HN 1.775 nan 8.230 nan 0.000 0.655 201 A N 2.662 125.355 122.820 -0.212 0.000 2.511 201 A HA 0.483 4.805 4.320 0.003 0.000 0.242 201 A C 0.641 178.075 177.584 -0.251 0.000 1.069 201 A CA 1.049 52.850 52.037 -0.393 0.000 0.763 201 A CB -0.099 18.281 19.000 -1.034 0.000 1.001 201 A HN 0.904 nan 8.150 nan 0.000 0.498 202 T N 0.666 115.120 114.554 -0.167 0.000 2.902 202 T HA 0.559 4.911 4.350 0.003 0.000 0.283 202 T C -2.071 172.570 174.700 -0.098 0.000 1.009 202 T CA -1.850 60.185 62.100 -0.109 0.000 1.051 202 T CB 1.505 70.346 68.868 -0.045 0.000 0.999 202 T HN 0.285 nan 8.240 nan 0.000 0.474 203 P HA -0.111 nan 4.420 nan 0.000 0.215 203 P C 1.524 178.845 177.300 0.036 0.000 1.157 203 P CA 1.241 64.304 63.100 -0.062 0.000 0.874 203 P CB 0.090 31.756 31.700 -0.057 0.000 0.790 204 R N -0.519 120.005 120.500 0.040 0.000 2.115 204 R HA -0.140 4.202 4.340 0.003 0.000 0.230 204 R C 2.570 178.967 176.300 0.160 0.000 1.111 204 R CA 1.216 57.372 56.100 0.094 0.000 0.976 204 R CB -0.600 29.725 30.300 0.042 0.000 0.870 204 R HN 0.357 nan 8.270 nan 0.000 0.445 205 Q N 0.917 120.790 119.800 0.123 0.000 2.016 205 Q HA -0.131 4.211 4.340 0.003 0.000 0.200 205 Q C 1.988 178.154 176.000 0.277 0.000 0.978 205 Q CA 1.608 57.519 55.803 0.179 0.000 0.833 205 Q CB 0.005 28.831 28.738 0.147 0.000 0.895 205 Q HN 0.156 nan 8.270 nan 0.000 0.427 206 V N 0.852 120.906 119.914 0.233 0.000 2.278 206 V HA -0.308 3.814 4.120 0.003 0.000 0.251 206 V C 2.170 178.425 176.094 0.268 0.000 1.062 206 V CA 2.296 64.788 62.300 0.320 0.000 1.038 206 V CB -0.952 30.928 31.823 0.095 0.000 0.646 206 V HN 0.502 nan 8.190 nan 0.000 0.447 207 Y N 1.162 121.522 120.300 0.100 0.000 2.097 207 Y HA -0.309 4.243 4.550 0.003 0.000 0.282 207 Y C 2.476 178.428 175.900 0.086 0.000 1.152 207 Y CA 2.370 60.516 58.100 0.076 0.000 1.136 207 Y CB -0.426 38.060 38.460 0.044 0.000 0.975 207 Y HN 0.374 nan 8.280 nan 0.000 0.498 208 D N -0.192 120.323 120.400 0.191 0.000 2.117 208 D HA -0.192 4.450 4.640 0.003 0.000 0.197 208 D C 2.134 178.443 176.300 0.014 0.000 0.987 208 D CA 1.313 55.368 54.000 0.092 0.000 0.829 208 D CB -0.441 40.444 40.800 0.142 0.000 0.961 208 D HN 0.382 nan 8.370 nan 0.000 0.460 209 L N 0.338 121.606 121.223 0.076 0.000 2.046 209 L HA -0.112 4.229 4.340 0.003 0.000 0.208 209 L C 2.130 178.998 176.870 -0.002 0.000 1.077 209 L CA 1.390 56.255 54.840 0.040 0.000 0.747 209 L CB -0.448 41.644 42.059 0.054 0.000 0.896 209 L HN 0.099 nan 8.230 nan 0.000 0.432 210 I N -0.069 120.497 120.570 -0.006 0.000 2.286 210 I HA -0.211 3.961 4.170 0.003 0.000 0.245 210 I C 3.036 179.078 176.117 -0.126 0.000 1.104 210 I CA 1.530 62.804 61.300 -0.042 0.000 1.397 210 I CB -1.789 36.209 38.000 -0.004 0.000 1.072 210 I HN 0.322 nan 8.210 nan 0.000 0.417 211 R N 1.001 121.348 120.500 -0.255 0.000 2.103 211 R HA -0.191 4.150 4.340 0.003 0.000 0.242 211 R C 2.244 178.474 176.300 -0.116 0.000 1.142 211 R CA 2.338 58.287 56.100 -0.251 0.000 0.960 211 R CB -2.167 27.900 30.300 -0.389 0.000 0.858 211 R HN 0.461 nan 8.270 nan 0.000 0.439 212 T N 0.825 115.332 114.554 -0.079 0.000 2.777 212 T HA -0.065 4.287 4.350 0.003 0.000 0.266 212 T C 1.983 176.667 174.700 -0.026 0.000 1.040 212 T CA 1.205 63.283 62.100 -0.037 0.000 1.141 212 T CB -0.315 68.543 68.868 -0.017 0.000 0.868 212 T HN 0.247 nan 8.240 nan 0.000 0.444 213 L N 1.729 122.937 121.223 -0.024 0.000 2.042 213 L HA -0.038 4.304 4.340 0.003 0.000 0.210 213 L C 2.462 179.313 176.870 -0.033 0.000 1.076 213 L CA 1.753 56.584 54.840 -0.014 0.000 0.749 213 L CB -0.643 41.404 42.059 -0.019 0.000 0.893 213 L HN 0.031 nan 8.230 nan 0.000 0.432 214 R N -0.173 120.300 120.500 -0.045 0.000 2.139 214 R HA -0.113 4.229 4.340 0.003 0.000 0.243 214 R C 2.098 178.380 176.300 -0.031 0.000 1.145 214 R CA 1.678 57.753 56.100 -0.041 0.000 0.976 214 R CB -1.182 29.088 30.300 -0.050 0.000 0.866 214 R HN 0.473 nan 8.270 nan 0.000 0.449 215 G N -1.218 107.564 108.800 -0.030 0.000 2.464 215 G HA2 -0.089 3.873 3.960 0.003 0.000 0.217 215 G HA3 -0.089 3.873 3.960 0.003 0.000 0.217 215 G C 1.275 176.164 174.900 -0.018 0.000 1.138 215 G CA 0.625 45.712 45.100 -0.022 0.000 0.793 215 G HN 0.239 nan 8.290 nan 0.000 0.539 216 V N 0.293 120.198 119.914 -0.015 0.000 2.446 216 V HA 0.057 4.179 4.120 0.003 0.000 0.244 216 V C 1.467 177.552 176.094 -0.015 0.000 1.039 216 V CA 1.346 63.640 62.300 -0.009 0.000 1.045 216 V CB 0.206 32.034 31.823 0.009 0.000 0.681 216 V HN 0.313 nan 8.190 nan 0.000 0.459 217 V N -1.887 118.014 119.914 -0.022 0.000 3.177 217 V HA 0.701 4.823 4.120 0.003 0.000 0.319 217 V C 0.715 176.789 176.094 -0.034 0.000 1.125 217 V CA 0.296 62.576 62.300 -0.034 0.000 1.029 217 V CB 1.677 33.467 31.823 -0.055 0.000 1.119 217 V HN 0.235 nan 8.190 nan 0.000 0.452 218 S N -0.881 114.798 115.700 -0.035 0.000 2.559 218 S HA 0.167 4.639 4.470 0.003 0.000 0.226 218 S C 0.940 175.527 174.600 -0.022 0.000 1.030 218 S CA 0.301 58.486 58.200 -0.024 0.000 0.956 218 S CB -0.674 62.513 63.200 -0.021 0.000 0.900 218 S HN 1.449 nan 8.310 nan 0.000 0.510 219 C N 1.399 120.678 119.300 -0.035 0.000 2.694 219 C HA 0.629 5.091 4.460 0.003 0.000 0.324 219 C C 0.492 175.469 174.990 -0.021 0.000 1.813 219 C CA -0.910 58.090 59.018 -0.029 0.000 2.009 219 C CB -0.560 27.149 27.740 -0.051 0.000 1.939 219 C HN 0.323 nan 8.230 nan 0.000 0.551 220 D N -0.146 120.247 120.400 -0.010 0.000 2.354 220 D HA 0.580 5.222 4.640 0.003 0.000 0.247 220 D C -0.507 175.772 176.300 -0.035 0.000 1.138 220 D CA 0.145 54.160 54.000 0.024 0.000 0.958 220 D CB 0.683 41.527 40.800 0.072 0.000 1.144 220 D HN 0.545 nan 8.370 nan 0.000 0.458 221 I N 0.811 121.391 120.570 0.016 0.000 2.499 221 I HA 0.194 4.365 4.170 0.003 0.000 0.288 221 I C -0.092 176.035 176.117 0.016 0.000 1.048 221 I CA -0.581 60.697 61.300 -0.037 0.000 1.062 221 I CB 2.123 40.103 38.000 -0.033 0.000 1.238 221 I HN 0.151 nan 8.210 nan 0.000 0.426 222 E N 5.380 125.541 120.200 -0.065 0.000 2.195 222 E HA 0.610 4.962 4.350 0.003 0.000 0.271 222 E C -1.657 174.910 176.600 -0.054 0.000 0.923 222 E CA -0.506 55.872 56.400 -0.037 0.000 0.790 222 E CB 1.883 31.506 29.700 -0.130 0.000 1.155 222 E HN 0.631 nan 8.360 nan 0.000 0.402 223 C N 2.670 121.941 119.300 -0.050 0.000 2.563 223 C HA 0.481 4.943 4.460 0.003 0.000 0.314 223 C C -0.820 173.948 174.990 -0.370 0.000 1.199 223 C CA -0.616 58.245 59.018 -0.261 0.000 1.564 223 C CB 0.715 28.325 27.740 -0.216 0.000 2.173 223 C HN 0.835 nan 8.230 nan 0.000 0.485 224 H N 1.340 119.981 119.070 -0.716 0.000 3.013 224 H HA 0.648 5.206 4.556 0.003 0.000 0.326 224 H C -1.682 173.339 175.328 -0.512 0.000 0.973 224 H CA -0.267 55.524 56.048 -0.428 0.000 1.369 224 H CB 0.375 30.042 29.762 -0.157 0.000 1.598 224 H HN 0.513 nan 8.280 nan 0.000 0.518 225 F N 3.797 123.654 119.950 -0.155 0.000 2.477 225 F HA 0.302 4.830 4.527 0.003 0.000 0.335 225 F C 0.306 175.979 175.800 -0.211 0.000 1.130 225 F CA -0.772 57.176 58.000 -0.087 0.000 0.948 225 F CB 1.149 40.109 39.000 -0.066 0.000 1.154 225 F HN 0.528 nan 8.300 nan 0.000 0.439 226 H N 1.316 120.437 119.070 0.086 0.000 2.551 226 H HA 0.101 4.659 4.556 0.003 0.000 0.358 226 H C 0.045 175.393 175.328 0.034 0.000 1.151 226 H CA 0.246 56.316 56.048 0.037 0.000 1.374 226 H CB 1.416 31.214 29.762 0.061 0.000 1.473 226 H HN 0.529 nan 8.280 nan 0.000 0.574 227 N N 1.125 119.887 118.700 0.103 0.000 2.273 227 N HA -0.007 4.735 4.740 0.003 0.000 0.231 227 N C 0.240 175.784 175.510 0.058 0.000 1.134 227 N CA -0.081 52.999 53.050 0.049 0.000 0.856 227 N CB 0.158 38.651 38.487 0.010 0.000 1.068 227 N HN 0.525 nan 8.380 nan 0.000 0.510 228 D N -1.446 119.004 120.400 0.084 0.000 2.172 228 D HA -0.169 4.473 4.640 0.003 0.000 0.196 228 D C 1.066 177.384 176.300 0.030 0.000 0.999 228 D CA 1.700 55.735 54.000 0.058 0.000 0.856 228 D CB 0.148 40.981 40.800 0.055 0.000 0.934 228 D HN 0.418 nan 8.370 nan 0.000 0.453 229 T N -4.209 110.355 114.554 0.017 0.000 3.182 229 T HA 0.455 4.807 4.350 0.003 0.000 0.277 229 T C 1.366 176.058 174.700 -0.012 0.000 1.013 229 T CA -0.018 62.082 62.100 -0.000 0.000 0.900 229 T CB 0.707 69.570 68.868 -0.008 0.000 1.098 229 T HN 0.195 nan 8.240 nan 0.000 0.543 230 G N 2.178 110.973 108.800 -0.008 0.000 2.160 230 G HA2 -0.240 3.722 3.960 0.003 0.000 0.251 230 G HA3 -0.240 3.722 3.960 0.003 0.000 0.251 230 G C 0.673 175.547 174.900 -0.044 0.000 1.008 230 G CA 0.425 45.515 45.100 -0.016 0.000 0.724 230 G HN 0.469 nan 8.290 nan 0.000 0.514 231 M N -0.594 118.969 119.600 -0.062 0.000 2.333 231 M HA 0.379 4.861 4.480 0.003 0.000 0.257 231 M C 2.494 178.699 176.300 -0.158 0.000 1.078 231 M CA 0.800 56.031 55.300 -0.115 0.000 1.005 231 M CB -0.314 32.202 32.600 -0.140 0.000 1.444 231 M HN 0.470 nan 8.290 nan 0.000 0.496 232 A N 1.617 124.377 122.820 -0.100 0.000 1.883 232 A HA -0.153 4.169 4.320 0.003 0.000 0.217 232 A C 2.151 179.663 177.584 -0.120 0.000 1.186 232 A CA 1.680 53.669 52.037 -0.080 0.000 0.624 232 A CB -0.731 18.254 19.000 -0.025 0.000 0.822 232 A HN 0.438 nan 8.150 nan 0.000 0.444 233 I N -0.346 120.148 120.570 -0.127 0.000 2.252 233 I HA -0.210 3.962 4.170 0.003 0.000 0.245 233 I C 2.916 178.958 176.117 -0.125 0.000 1.102 233 I CA 1.046 62.264 61.300 -0.135 0.000 1.385 233 I CB -0.365 37.505 38.000 -0.217 0.000 1.064 233 I HN 0.319 nan 8.210 nan 0.000 0.414 234 A N 1.006 123.737 122.820 -0.149 0.000 1.933 234 A HA -0.185 4.137 4.320 0.003 0.000 0.218 234 A C 2.078 179.567 177.584 -0.159 0.000 1.175 234 A CA 1.803 53.767 52.037 -0.123 0.000 0.628 234 A CB -0.615 18.309 19.000 -0.127 0.000 0.814 234 A HN 0.400 nan 8.150 nan 0.000 0.444 235 N N 0.530 119.005 118.700 -0.375 0.000 2.142 235 N HA -0.067 4.675 4.740 0.003 0.000 0.186 235 N C 1.893 176.999 175.510 -0.673 0.000 1.023 235 N CA 1.519 54.130 53.050 -0.731 0.000 0.852 235 N CB -0.618 37.026 38.487 -1.406 0.000 0.998 235 N HN 0.451 nan 8.380 nan 0.000 0.424 236 A N 0.328 122.906 122.820 -0.403 0.000 1.902 236 A HA -0.196 4.126 4.320 0.003 0.000 0.217 236 A C 2.161 179.742 177.584 -0.004 0.000 1.181 236 A CA 1.124 53.183 52.037 0.036 0.000 0.623 236 A CB -1.035 18.038 19.000 0.122 0.000 0.818 236 A HN 0.369 nan 8.150 nan 0.000 0.443 237 Y N 0.224 120.444 120.300 -0.132 0.000 2.097 237 Y HA -0.321 4.231 4.550 0.003 0.000 0.282 237 Y C 2.679 178.550 175.900 -0.049 0.000 1.152 237 Y CA 1.806 59.841 58.100 -0.109 0.000 1.136 237 Y CB -0.734 37.664 38.460 -0.103 0.000 0.975 237 Y HN 0.398 nan 8.280 nan 0.000 0.498 238 C N -0.128 119.200 119.300 0.046 0.000 2.440 238 C HA -0.069 4.393 4.460 0.003 0.000 0.278 238 C C 3.013 178.063 174.990 0.100 0.000 1.295 238 C CA 0.803 59.878 59.018 0.095 0.000 1.738 238 C CB -1.786 26.041 27.740 0.145 0.000 1.987 238 C HN 0.725 nan 8.230 nan 0.000 0.492 239 A N 0.946 123.801 122.820 0.059 0.000 1.865 239 A HA -0.157 4.165 4.320 0.003 0.000 0.217 239 A C 2.102 179.691 177.584 0.008 0.000 1.191 239 A CA 1.673 53.776 52.037 0.109 0.000 0.623 239 A CB -0.747 18.430 19.000 0.294 0.000 0.826 239 A HN 0.597 nan 8.150 nan 0.000 0.444 240 L N -0.676 120.490 121.223 -0.094 0.000 2.043 240 L HA -0.271 4.071 4.340 0.003 0.000 0.212 240 L C 2.623 179.399 176.870 -0.158 0.000 1.075 240 L CA 1.959 56.689 54.840 -0.183 0.000 0.752 240 L CB -0.767 41.061 42.059 -0.386 0.000 0.891 240 L HN 0.499 nan 8.230 nan 0.000 0.432 241 E N 0.025 120.114 120.200 -0.185 0.000 2.118 241 E HA -0.208 4.144 4.350 0.003 0.000 0.195 241 E C 2.087 178.740 176.600 0.088 0.000 0.992 241 E CA 1.155 57.529 56.400 -0.043 0.000 0.804 241 E CB -0.161 29.562 29.700 0.037 0.000 0.741 241 E HN 0.526 nan 8.360 nan 0.000 0.458 242 A N -0.172 122.657 122.820 0.016 0.000 2.238 242 A HA 0.251 4.573 4.320 0.003 0.000 0.208 242 A C 1.693 179.210 177.584 -0.111 0.000 1.177 242 A CA 0.941 52.858 52.037 -0.200 0.000 0.804 242 A CB 0.053 18.765 19.000 -0.481 0.000 0.823 242 A HN 0.361 nan 8.150 nan 0.000 0.482 243 G N -2.244 106.529 108.800 -0.045 0.000 2.229 243 G HA2 0.181 4.143 3.960 0.003 0.000 0.189 243 G HA3 0.181 4.143 3.960 0.003 0.000 0.189 243 G C 0.473 175.377 174.900 0.007 0.000 1.000 243 G CA 0.003 45.093 45.100 -0.017 0.000 0.663 243 G HN 1.500 nan 8.290 nan 0.000 0.493 244 A N 0.730 123.558 122.820 0.013 0.000 2.561 244 A HA 0.525 4.847 4.320 0.003 0.000 0.234 244 A C 1.601 179.233 177.584 0.081 0.000 1.055 244 A CA 1.971 54.041 52.037 0.054 0.000 0.756 244 A CB 0.204 19.252 19.000 0.081 0.000 0.986 244 A HN 1.536 nan 8.150 nan 0.000 0.505 245 T N -0.830 113.809 114.554 0.143 0.000 2.990 245 T HA 0.311 4.663 4.350 0.003 0.000 0.250 245 T C 0.243 174.983 174.700 0.066 0.000 1.041 245 T CA 0.637 62.821 62.100 0.140 0.000 1.010 245 T CB -0.133 68.843 68.868 0.179 0.000 1.003 245 T HN 0.725 nan 8.240 nan 0.000 0.499 246 H N 0.169 119.316 119.070 0.128 0.000 2.771 246 H HA 0.661 5.218 4.556 0.003 0.000 0.361 246 H C -1.174 174.224 175.328 0.117 0.000 1.108 246 H CA -1.074 55.056 56.048 0.136 0.000 1.201 246 H CB 1.448 31.204 29.762 -0.010 0.000 1.681 246 H HN 0.080 nan 8.280 nan 0.000 0.534 247 I N 2.349 123.091 120.570 0.287 0.000 2.466 247 I HA 0.202 4.374 4.170 0.003 0.000 0.289 247 I C -0.515 175.703 176.117 0.167 0.000 1.026 247 I CA -0.850 60.567 61.300 0.194 0.000 1.078 247 I CB 1.671 39.781 38.000 0.185 0.000 1.249 247 I HN 0.587 nan 8.210 nan 0.000 0.429 248 D N 4.478 124.937 120.400 0.098 0.000 2.350 248 D HA 0.484 5.126 4.640 0.003 0.000 0.249 248 D C 0.552 176.873 176.300 0.035 0.000 1.119 248 D CA 0.238 54.289 54.000 0.085 0.000 0.886 248 D CB 1.318 42.188 40.800 0.116 0.000 1.195 248 D HN 0.649 nan 8.370 nan 0.000 0.437 249 T N -2.030 112.549 114.554 0.041 0.000 2.864 249 T HA 0.747 5.099 4.350 0.003 0.000 0.289 249 T C -0.457 174.231 174.700 -0.020 0.000 1.082 249 T CA -0.968 61.132 62.100 -0.001 0.000 1.009 249 T CB 1.943 70.826 68.868 0.026 0.000 1.234 249 T HN 0.161 nan 8.240 nan 0.000 0.526 250 S N -0.438 115.231 115.700 -0.051 0.000 2.540 250 S HA 0.589 5.061 4.470 0.003 0.000 0.275 250 S C -0.811 173.742 174.600 -0.078 0.000 1.123 250 S CA -0.916 57.251 58.200 -0.055 0.000 0.907 250 S CB 0.662 63.822 63.200 -0.066 0.000 1.081 250 S HN 0.736 nan 8.310 nan 0.000 0.476 251 I N 4.418 124.936 120.570 -0.086 0.000 2.668 251 I HA 0.110 4.282 4.170 0.003 0.000 0.285 251 I C 0.774 176.819 176.117 -0.120 0.000 1.168 251 I CA 0.481 61.714 61.300 -0.112 0.000 1.424 251 I CB 0.142 38.070 38.000 -0.120 0.000 1.377 251 I HN 0.825 nan 8.210 nan 0.000 0.560 252 L N 5.870 127.028 121.223 -0.108 0.000 4.555 252 L HA -0.335 4.007 4.340 0.003 0.000 0.431 252 L C 1.384 178.184 176.870 -0.117 0.000 1.136 252 L CA 0.611 55.386 54.840 -0.109 0.000 0.972 252 L CB -2.313 39.658 42.059 -0.146 0.000 1.999 252 L HN 1.117 nan 8.230 nan 0.000 0.900 253 G N 0.240 108.976 108.800 -0.107 0.000 2.189 253 G HA2 -0.352 3.610 3.960 0.003 0.000 0.267 253 G HA3 -0.352 3.610 3.960 0.003 0.000 0.267 253 G C 0.407 175.232 174.900 -0.125 0.000 0.975 253 G CA 0.456 45.493 45.100 -0.104 0.000 0.644 253 G HN 0.895 nan 8.290 nan 0.000 0.537 254 I N -0.802 119.649 120.570 -0.198 0.000 2.821 254 I HA 0.496 4.667 4.170 0.003 0.000 0.294 254 I C 0.869 176.956 176.117 -0.049 0.000 1.210 254 I CA 0.727 61.855 61.300 -0.286 0.000 1.430 254 I CB 0.349 37.947 38.000 -0.671 0.000 1.356 254 I HN 0.581 nan 8.210 nan 0.000 0.563 255 G N 4.310 113.179 108.800 0.116 0.000 2.578 255 G HA2 0.327 4.289 3.960 0.003 0.000 0.302 255 G HA3 0.327 4.289 3.960 0.003 0.000 0.302 255 G C -1.307 173.744 174.900 0.252 0.000 1.243 255 G CA -0.695 44.506 45.100 0.168 0.000 0.843 255 G HN 0.878 nan 8.290 nan 0.000 0.486 256 E N 0.697 121.053 120.200 0.260 0.000 2.413 256 E HA 0.440 4.792 4.350 0.003 0.000 0.263 256 E C 1.138 177.862 176.600 0.208 0.000 1.015 256 E CA 0.408 56.928 56.400 0.200 0.000 0.916 256 E CB 0.260 30.060 29.700 0.167 0.000 0.947 256 E HN 0.690 nan 8.360 nan 0.000 0.440 257 R N 1.999 122.569 120.500 0.117 0.000 3.726 257 R HA -0.313 4.029 4.340 0.003 0.000 0.510 257 R C 0.781 177.178 176.300 0.161 0.000 0.241 257 R CA 1.595 57.758 56.100 0.106 0.000 1.592 257 R CB -1.545 28.805 30.300 0.085 0.000 0.955 257 R HN 0.905 nan 8.270 nan 0.000 0.585 258 N N 2.269 121.056 118.700 0.144 0.000 2.434 258 N HA 0.109 4.851 4.740 0.003 0.000 0.196 258 N C 0.771 176.351 175.510 0.117 0.000 1.183 258 N CA 1.214 54.345 53.050 0.135 0.000 0.849 258 N CB 0.522 39.063 38.487 0.090 0.000 0.992 258 N HN 0.888 nan 8.380 nan 0.000 0.460 259 G N 0.239 109.130 108.800 0.153 0.000 2.587 259 G HA2 -0.128 3.834 3.960 0.003 0.000 0.212 259 G HA3 -0.128 3.834 3.960 0.003 0.000 0.212 259 G C -0.482 174.337 174.900 -0.135 0.000 1.327 259 G CA -0.215 44.910 45.100 0.041 0.000 0.898 259 G HN 0.659 nan 8.290 nan 0.000 0.551 260 I N -3.783 116.636 120.570 -0.251 0.000 3.522 260 I HA 0.816 4.988 4.170 0.003 0.000 0.292 260 I C 0.693 176.705 176.117 -0.176 0.000 1.147 260 I CA -0.663 60.422 61.300 -0.358 0.000 1.032 260 I CB 1.200 38.833 38.000 -0.611 0.000 1.337 260 I HN 0.651 nan 8.210 nan 0.000 0.496 261 T N 3.305 117.777 114.554 -0.137 0.000 2.704 261 T HA 0.107 4.459 4.350 0.003 0.000 0.271 261 T C -2.378 172.274 174.700 -0.080 0.000 1.000 261 T CA -0.061 61.997 62.100 -0.070 0.000 1.216 261 T CB -0.882 67.985 68.868 -0.002 0.000 0.961 261 T HN 0.389 nan 8.240 nan 0.000 0.515 262 P HA 0.153 nan 4.420 nan 0.000 0.276 262 P C 0.966 178.222 177.300 -0.073 0.000 1.230 262 P CA -0.659 62.396 63.100 -0.075 0.000 0.776 262 P CB 0.629 32.300 31.700 -0.048 0.000 0.888 263 L N 4.647 125.830 121.223 -0.067 0.000 1.997 263 L HA -0.169 4.172 4.340 0.003 0.000 0.216 263 L C 2.227 179.064 176.870 -0.055 0.000 1.074 263 L CA 2.837 57.641 54.840 -0.061 0.000 0.763 263 L CB -1.640 40.354 42.059 -0.109 0.000 0.890 263 L HN 0.531 nan 8.230 nan 0.000 0.434 264 G N -1.643 107.122 108.800 -0.059 0.000 2.402 264 G HA2 -0.188 3.774 3.960 0.003 0.000 0.216 264 G HA3 -0.188 3.774 3.960 0.003 0.000 0.216 264 G C 1.578 176.443 174.900 -0.059 0.000 1.162 264 G CA 0.873 45.957 45.100 -0.027 0.000 0.777 264 G HN 0.688 nan 8.290 nan 0.000 0.539 265 A N 0.652 123.387 122.820 -0.142 0.000 1.858 265 A HA 0.030 4.351 4.320 0.003 0.000 0.216 265 A C 2.366 179.797 177.584 -0.254 0.000 1.190 265 A CA 1.719 53.511 52.037 -0.409 0.000 0.617 265 A CB -0.651 17.906 19.000 -0.738 0.000 0.827 265 A HN 0.442 nan 8.150 nan 0.000 0.443 266 L N -0.045 121.092 121.223 -0.142 0.000 1.997 266 L HA -0.223 4.119 4.340 0.003 0.000 0.216 266 L C 2.385 179.280 176.870 0.043 0.000 1.074 266 L CA 2.090 56.908 54.840 -0.037 0.000 0.763 266 L CB -0.547 41.525 42.059 0.020 0.000 0.890 266 L HN 0.443 nan 8.230 nan 0.000 0.434 267 L N -1.043 120.210 121.223 0.050 0.000 2.083 267 L HA -0.205 4.137 4.340 0.003 0.000 0.209 267 L C 2.670 179.665 176.870 0.207 0.000 1.083 267 L CA 1.143 56.057 54.840 0.124 0.000 0.752 267 L CB -0.965 41.151 42.059 0.096 0.000 0.899 267 L HN 0.427 nan 8.230 nan 0.000 0.433 268 A N 0.352 123.234 122.820 0.103 0.000 1.883 268 A HA -0.285 4.036 4.320 0.003 0.000 0.217 268 A C 2.360 180.041 177.584 0.162 0.000 1.186 268 A CA 2.119 54.211 52.037 0.091 0.000 0.624 268 A CB -0.525 18.430 19.000 -0.076 0.000 0.822 268 A HN 0.303 nan 8.150 nan 0.000 0.444 269 R N -0.898 119.638 120.500 0.059 0.000 2.096 269 R HA -0.041 4.300 4.340 0.003 0.000 0.235 269 R C 1.907 178.314 176.300 0.178 0.000 1.127 269 R CA 1.993 58.120 56.100 0.044 0.000 0.968 269 R CB -0.425 29.836 30.300 -0.064 0.000 0.861 269 R HN 0.438 nan 8.270 nan 0.000 0.440 270 M N -0.810 118.946 119.600 0.260 0.000 2.349 270 M HA -0.032 4.450 4.480 0.003 0.000 0.266 270 M C 1.864 178.396 176.300 0.387 0.000 1.076 270 M CA 0.995 56.510 55.300 0.358 0.000 1.126 270 M CB -1.037 31.837 32.600 0.456 0.000 1.392 270 M HN 0.194 nan 8.290 nan 0.000 0.440 271 Y N 1.368 121.815 120.300 0.245 0.000 2.097 271 Y HA -0.219 4.334 4.550 0.004 0.000 0.282 271 Y C 2.188 178.209 175.900 0.203 0.000 1.152 271 Y CA 1.816 60.056 58.100 0.233 0.000 1.136 271 Y CB -0.330 38.304 38.460 0.290 0.000 0.975 271 Y HN -0.068 nan 8.280 nan 0.000 0.498 272 V N -0.118 120.013 119.914 0.363 0.000 2.469 272 V HA -0.324 3.797 4.120 0.003 0.000 0.251 272 V C 2.249 178.397 176.094 0.090 0.000 1.064 272 V CA 2.392 64.804 62.300 0.187 0.000 1.066 272 V CB -1.055 30.890 31.823 0.203 0.000 0.667 272 V HN 0.533 nan 8.190 nan 0.000 0.461 273 T N -1.300 113.343 114.554 0.148 0.000 2.857 273 T HA -0.071 4.281 4.350 0.003 0.000 0.266 273 T C 0.831 175.600 174.700 0.115 0.000 1.048 273 T CA 1.498 63.690 62.100 0.154 0.000 1.139 273 T CB -0.080 68.946 68.868 0.263 0.000 0.874 273 T HN 0.467 nan 8.240 nan 0.000 0.455 274 D N -0.429 120.048 120.400 0.128 0.000 2.337 274 D HA 0.388 5.030 4.640 0.003 0.000 0.238 274 D C 0.968 177.309 176.300 0.068 0.000 1.331 274 D CA -0.186 53.876 54.000 0.103 0.000 0.967 274 D CB 0.356 41.250 40.800 0.156 0.000 1.382 274 D HN 0.032 nan 8.370 nan 0.000 0.549 275 R N 1.987 122.409 120.500 -0.129 0.000 2.097 275 R HA -0.201 4.141 4.340 0.003 0.000 0.236 275 R C 2.120 178.411 176.300 -0.016 0.000 1.135 275 R CA 2.929 58.851 56.100 -0.296 0.000 0.934 275 R CB -1.809 28.211 30.300 -0.467 0.000 0.846 275 R HN 0.569 nan 8.270 nan 0.000 0.431 276 E N -0.258 119.985 120.200 0.070 0.000 2.070 276 E HA -0.251 4.101 4.350 0.003 0.000 0.197 276 E C 1.934 178.715 176.600 0.300 0.000 1.004 276 E CA 1.626 58.151 56.400 0.209 0.000 0.805 276 E CB -1.004 28.773 29.700 0.130 0.000 0.744 276 E HN 0.881 nan 8.360 nan 0.000 0.451 277 Y N 0.976 121.336 120.300 0.100 0.000 2.114 277 Y HA -0.139 4.413 4.550 0.003 0.000 0.284 277 Y C 2.268 178.246 175.900 0.131 0.000 1.143 277 Y CA 1.916 60.071 58.100 0.092 0.000 1.135 277 Y CB -0.230 38.278 38.460 0.080 0.000 0.980 277 Y HN 0.202 nan 8.280 nan 0.000 0.499 278 I N 0.533 121.137 120.570 0.056 0.000 2.142 278 I HA -0.289 3.883 4.170 0.003 0.000 0.240 278 I C 2.602 178.747 176.117 0.046 0.000 1.078 278 I CA 2.204 63.543 61.300 0.066 0.000 1.343 278 I CB -1.973 36.194 38.000 0.280 0.000 1.046 278 I HN 0.455 nan 8.210 nan 0.000 0.405 279 T N -1.489 113.084 114.554 0.032 0.000 2.759 279 T HA -0.250 4.102 4.350 0.003 0.000 0.269 279 T C 1.809 176.346 174.700 -0.270 0.000 1.042 279 T CA 1.816 63.843 62.100 -0.120 0.000 1.140 279 T CB -0.820 67.939 68.868 -0.183 0.000 0.864 279 T HN 0.397 nan 8.240 nan 0.000 0.455 280 H N 0.358 119.358 119.070 -0.116 0.000 2.482 280 H HA 0.339 4.897 4.556 0.003 0.000 0.286 280 H C 2.348 177.521 175.328 -0.259 0.000 1.017 280 H CA 1.026 56.983 56.048 -0.153 0.000 1.322 280 H CB 0.087 29.784 29.762 -0.108 0.000 1.426 280 H HN 0.372 nan 8.280 nan 0.000 0.546 281 K N -0.271 119.949 120.400 -0.299 0.000 2.186 281 K HA 0.003 4.324 4.320 0.003 0.000 0.202 281 K C -0.598 175.530 176.600 -0.787 0.000 1.052 281 K CA 0.588 56.509 56.287 -0.610 0.000 0.965 281 K CB 0.431 32.354 32.500 -0.962 0.000 0.746 281 K HN 0.140 nan 8.250 nan 0.000 0.457 282 Y N 0.644 120.713 120.300 -0.385 0.000 2.485 282 Y HA 0.304 4.856 4.550 0.003 0.000 0.345 282 Y C -0.545 175.008 175.900 -0.579 0.000 0.998 282 Y CA -1.075 56.662 58.100 -0.604 0.000 1.059 282 Y CB 1.770 39.862 38.460 -0.614 0.000 1.234 282 Y HN -0.297 nan 8.280 nan 0.000 0.461 283 K N 4.004 124.055 120.400 -0.582 0.000 2.187 283 K HA 0.196 4.518 4.320 0.003 0.000 0.242 283 K C 0.584 177.084 176.600 -0.167 0.000 1.179 283 K CA 0.068 56.171 56.287 -0.306 0.000 1.097 283 K CB -0.082 32.319 32.500 -0.165 0.000 1.634 283 K HN 0.728 nan 8.250 nan 0.000 0.335 284 L N 1.163 122.324 121.223 -0.103 0.000 2.127 284 L HA -0.267 4.075 4.340 0.003 0.000 0.211 284 L C 1.872 178.864 176.870 0.204 0.000 1.089 284 L CA 1.132 56.041 54.840 0.115 0.000 0.757 284 L CB -0.570 41.455 42.059 -0.056 0.000 0.899 284 L HN 0.588 nan 8.230 nan 0.000 0.434 285 N N -0.679 118.075 118.700 0.089 0.000 2.571 285 N HA -0.203 4.539 4.740 0.003 0.000 0.189 285 N C 1.636 177.233 175.510 0.145 0.000 1.154 285 N CA 0.740 53.854 53.050 0.106 0.000 0.907 285 N CB -0.202 38.310 38.487 0.041 0.000 0.977 285 N HN 0.248 nan 8.380 nan 0.000 0.449 286 Q N -0.397 119.532 119.800 0.216 0.000 2.392 286 Q HA 0.271 4.612 4.340 0.003 0.000 0.203 286 Q C 1.458 177.597 176.000 0.232 0.000 0.917 286 Q CA -0.061 55.887 55.803 0.242 0.000 0.939 286 Q CB -0.175 28.765 28.738 0.337 0.000 1.063 286 Q HN 0.384 nan 8.270 nan 0.000 0.516 287 L N 0.261 121.648 121.223 0.275 0.000 2.017 287 L HA -0.130 4.212 4.340 0.003 0.000 0.208 287 L C 2.249 179.140 176.870 0.035 0.000 1.073 287 L CA 1.995 56.910 54.840 0.126 0.000 0.745 287 L CB -0.456 41.729 42.059 0.211 0.000 0.894 287 L HN 0.174 nan 8.230 nan 0.000 0.432 288 R N -0.544 119.997 120.500 0.068 0.000 2.094 288 R HA -0.211 4.130 4.340 0.003 0.000 0.239 288 R C 2.199 178.520 176.300 0.035 0.000 1.137 288 R CA 1.839 57.963 56.100 0.041 0.000 0.943 288 R CB -0.372 29.960 30.300 0.053 0.000 0.850 288 R HN 0.374 nan 8.270 nan 0.000 0.433 289 E N 0.350 120.585 120.200 0.058 0.000 2.085 289 E HA -0.205 4.147 4.350 0.003 0.000 0.194 289 E C 1.915 178.521 176.600 0.010 0.000 0.994 289 E CA 1.090 57.525 56.400 0.058 0.000 0.801 289 E CB -0.267 29.476 29.700 0.071 0.000 0.743 289 E HN 0.270 nan 8.360 nan 0.000 0.453 290 L N 1.547 122.750 121.223 -0.033 0.000 2.027 290 L HA -0.143 4.199 4.340 0.003 0.000 0.206 290 L C 2.017 178.832 176.870 -0.092 0.000 1.074 290 L CA 1.722 56.501 54.840 -0.101 0.000 0.745 290 L CB -0.443 41.471 42.059 -0.242 0.000 0.898 290 L HN 0.079 nan 8.230 nan 0.000 0.433 291 E N -0.840 119.312 120.200 -0.079 0.000 2.077 291 E HA -0.214 4.138 4.350 0.003 0.000 0.193 291 E C 1.844 178.427 176.600 -0.028 0.000 0.989 291 E CA 1.180 57.542 56.400 -0.062 0.000 0.800 291 E CB -0.226 29.441 29.700 -0.056 0.000 0.746 291 E HN 0.492 nan 8.360 nan 0.000 0.452 292 N N 1.082 119.779 118.700 -0.006 0.000 2.149 292 N HA -0.160 4.582 4.740 0.003 0.000 0.188 292 N C 1.875 177.398 175.510 0.021 0.000 1.019 292 N CA 0.683 53.742 53.050 0.015 0.000 0.857 292 N CB -0.305 38.202 38.487 0.033 0.000 0.997 292 N HN 0.111 nan 8.380 nan 0.000 0.426 293 L N 0.523 121.753 121.223 0.011 0.000 2.083 293 L HA -0.050 4.292 4.340 0.003 0.000 0.209 293 L C 1.905 178.792 176.870 0.027 0.000 1.083 293 L CA 1.244 56.092 54.840 0.013 0.000 0.752 293 L CB -0.342 41.709 42.059 -0.014 0.000 0.899 293 L HN -0.100 nan 8.230 nan 0.000 0.433 294 V N -0.156 119.764 119.914 0.011 0.000 2.407 294 V HA -0.155 3.967 4.120 0.003 0.000 0.245 294 V C 2.787 178.929 176.094 0.081 0.000 1.041 294 V CA 1.310 63.644 62.300 0.057 0.000 1.040 294 V CB -1.050 30.777 31.823 0.008 0.000 0.671 294 V HN 0.580 nan 8.190 nan 0.000 0.455 295 A N 0.006 122.845 122.820 0.031 0.000 1.917 295 A HA -0.352 3.970 4.320 0.003 0.000 0.219 295 A C 1.982 179.609 177.584 0.071 0.000 1.182 295 A CA 2.553 54.611 52.037 0.034 0.000 0.633 295 A CB -0.752 18.258 19.000 0.016 0.000 0.819 295 A HN 0.589 nan 8.150 nan 0.000 0.448 296 D N -0.805 119.639 120.400 0.073 0.000 2.097 296 D HA 0.035 4.677 4.640 0.003 0.000 0.197 296 D C 2.170 178.541 176.300 0.118 0.000 0.984 296 D CA 1.464 55.513 54.000 0.081 0.000 0.826 296 D CB -0.148 40.692 40.800 0.066 0.000 0.973 296 D HN 0.386 nan 8.370 nan 0.000 0.460 297 A N -0.094 122.825 122.820 0.166 0.000 1.930 297 A HA -0.078 4.244 4.320 0.003 0.000 0.217 297 A C 2.136 179.849 177.584 0.216 0.000 1.175 297 A CA 1.692 53.874 52.037 0.241 0.000 0.627 297 A CB -0.517 18.739 19.000 0.427 0.000 0.815 297 A HN 0.300 nan 8.150 nan 0.000 0.443 298 V N -3.087 116.949 119.914 0.204 0.000 3.647 298 V HA 0.224 4.346 4.120 0.003 0.000 0.279 298 V C 0.023 176.255 176.094 0.231 0.000 1.314 298 V CA 0.447 62.876 62.300 0.216 0.000 1.125 298 V CB -1.246 30.729 31.823 0.254 0.000 0.907 298 V HN 0.578 nan 8.190 nan 0.000 0.434 299 E N 0.272 120.568 120.200 0.161 0.000 2.240 299 E HA -0.174 4.178 4.350 0.003 0.000 0.194 299 E C -0.045 176.636 176.600 0.135 0.000 1.385 299 E CA 0.646 57.123 56.400 0.127 0.000 0.686 299 E CB -1.773 27.994 29.700 0.111 0.000 1.125 299 E HN 1.047 nan 8.360 nan 0.000 0.359 300 V N -3.960 116.027 119.914 0.121 0.000 3.126 300 V HA 0.857 4.979 4.120 0.003 0.000 0.314 300 V C -0.060 176.073 176.094 0.064 0.000 1.138 300 V CA -0.297 62.069 62.300 0.109 0.000 1.034 300 V CB 1.815 33.710 31.823 0.120 0.000 1.075 300 V HN 0.324 nan 8.190 nan 0.000 0.442 301 Q N 1.501 121.334 119.800 0.056 0.000 2.256 301 Q HA 0.670 5.012 4.340 0.003 0.000 0.257 301 Q C -0.256 175.755 176.000 0.019 0.000 0.936 301 Q CA -0.989 54.839 55.803 0.041 0.000 0.903 301 Q CB 1.259 30.028 28.738 0.050 0.000 1.263 301 Q HN 0.815 nan 8.270 nan 0.000 0.440 302 I N 3.281 123.855 120.570 0.005 0.000 2.769 302 I HA 0.058 4.230 4.170 0.003 0.000 0.285 302 I C -2.068 174.034 176.117 -0.024 0.000 1.173 302 I CA -1.836 59.451 61.300 -0.022 0.000 1.389 302 I CB -0.028 37.960 38.000 -0.020 0.000 1.404 302 I HN 0.523 nan 8.210 nan 0.000 0.544 303 P HA -0.095 nan 4.420 nan 0.000 0.264 303 P C 0.969 178.177 177.300 -0.152 0.000 1.179 303 P CA 0.095 63.129 63.100 -0.111 0.000 0.763 303 P CB 0.248 31.806 31.700 -0.236 0.000 0.806 304 F N 2.475 122.376 119.950 -0.081 0.000 2.202 304 F HA -0.221 4.308 4.527 0.003 0.000 0.301 304 F C 1.195 176.921 175.800 -0.123 0.000 1.082 304 F CA 1.517 59.466 58.000 -0.085 0.000 1.313 304 F CB -1.222 37.737 39.000 -0.069 0.000 1.024 304 F HN 0.203 nan 8.300 nan 0.000 0.495 305 N N -0.064 118.002 118.700 -1.055 0.000 2.235 305 N HA 0.025 4.767 4.740 0.003 0.000 0.209 305 N C -0.498 174.612 175.510 -0.666 0.000 1.122 305 N CA -0.317 52.252 53.050 -0.801 0.000 0.845 305 N CB -1.108 36.766 38.487 -1.023 0.000 1.004 305 N HN 0.306 nan 8.380 nan 0.000 0.499 306 N N 0.870 119.256 118.700 -0.525 0.000 2.293 306 N HA -0.104 4.637 4.740 0.003 0.000 0.253 306 N C -0.822 174.426 175.510 -0.437 0.000 1.248 306 N CA -0.016 52.756 53.050 -0.464 0.000 0.845 306 N CB 0.167 38.511 38.487 -0.237 0.000 1.073 306 N HN 0.130 nan 8.380 nan 0.000 0.464 307 Y N 4.542 124.721 120.300 -0.201 0.000 2.712 307 Y HA 0.016 4.568 4.550 0.004 0.000 0.333 307 Y C 1.907 177.659 175.900 -0.247 0.000 1.225 307 Y CA 0.301 58.265 58.100 -0.226 0.000 1.499 307 Y CB -0.003 38.341 38.460 -0.193 0.000 1.288 307 Y HN 0.521 nan 8.280 nan 0.000 0.575 308 I N -0.849 119.598 120.570 -0.206 0.000 4.567 308 I HA -0.555 3.617 4.170 0.003 0.000 0.056 308 I C 1.796 177.890 176.117 -0.037 0.000 0.615 308 I CA 2.242 63.399 61.300 -0.239 0.000 0.862 308 I CB -1.351 36.396 38.000 -0.422 0.000 0.785 308 I HN 0.787 nan 8.210 nan 0.000 0.165 309 T N -0.624 113.891 114.554 -0.064 0.000 3.060 309 T HA 0.388 4.739 4.350 0.003 0.000 0.249 309 T C 0.860 175.537 174.700 -0.037 0.000 1.079 309 T CA 0.437 62.521 62.100 -0.027 0.000 1.013 309 T CB -0.218 68.635 68.868 -0.026 0.000 0.975 309 T HN 0.661 nan 8.240 nan 0.000 0.518 310 G N 1.184 109.932 108.800 -0.086 0.000 2.503 310 G HA2 0.429 4.391 3.960 0.003 0.000 0.257 310 G HA3 0.429 4.391 3.960 0.003 0.000 0.257 310 G C 1.007 175.882 174.900 -0.042 0.000 1.214 310 G CA -0.678 44.369 45.100 -0.089 0.000 0.839 310 G HN 0.011 nan 8.290 nan 0.000 0.559 311 M N 0.534 120.136 119.600 0.002 0.000 2.124 311 M HA -0.196 4.286 4.480 0.003 0.000 0.253 311 M C 2.180 178.490 176.300 0.017 0.000 1.077 311 M CA 1.639 56.954 55.300 0.024 0.000 1.085 311 M CB -1.069 31.564 32.600 0.055 0.000 1.320 311 M HN 0.546 nan 8.290 nan 0.000 0.404 312 C N -1.023 118.289 119.300 0.020 0.000 2.791 312 C HA 0.295 4.757 4.460 0.003 0.000 0.270 312 C C 2.713 177.657 174.990 -0.077 0.000 1.257 312 C CA -0.047 58.975 59.018 0.007 0.000 1.699 312 C CB -1.356 26.438 27.740 0.089 0.000 1.904 312 C HN 0.618 nan 8.230 nan 0.000 0.603 313 A N 0.450 123.186 122.820 -0.140 0.000 1.908 313 A HA -0.098 4.224 4.320 0.003 0.000 0.218 313 A C 0.990 178.296 177.584 -0.463 0.000 1.181 313 A CA 1.438 53.289 52.037 -0.310 0.000 0.627 313 A CB -0.568 18.213 19.000 -0.365 0.000 0.818 313 A HN 0.554 nan 8.150 nan 0.000 0.445 314 F N 1.090 120.874 119.950 -0.276 0.000 2.899 314 F HA 0.264 4.793 4.527 0.002 0.000 0.308 314 F C 0.660 176.311 175.800 -0.249 0.000 1.221 314 F CA 0.190 57.886 58.000 -0.506 0.000 1.265 314 F CB 0.324 38.887 39.000 -0.728 0.000 1.253 314 F HN 0.113 nan 8.300 nan 0.000 0.534 315 T N -3.111 111.420 114.554 -0.040 0.000 2.841 315 T HA 0.484 4.836 4.350 0.003 0.000 0.283 315 T C -0.749 173.841 174.700 -0.183 0.000 1.000 315 T CA -0.755 61.312 62.100 -0.055 0.000 0.977 315 T CB 1.709 70.567 68.868 -0.017 0.000 0.979 315 T HN 0.075 nan 8.240 nan 0.000 0.446 316 H N 1.279 120.325 119.070 -0.041 0.000 2.469 316 H HA 0.517 5.075 4.556 0.003 0.000 0.342 316 H C -0.222 175.054 175.328 -0.087 0.000 1.115 316 H CA -0.836 55.129 56.048 -0.138 0.000 1.204 316 H CB 2.030 31.557 29.762 -0.390 0.000 1.492 316 H HN 0.555 nan 8.280 nan 0.000 0.499 317 K N 1.384 121.849 120.400 0.109 0.000 2.368 317 K HA 0.402 4.724 4.320 0.003 0.000 0.282 317 K C -0.566 176.095 176.600 0.101 0.000 1.035 317 K CA -0.359 55.986 56.287 0.096 0.000 0.973 317 K CB 0.467 33.032 32.500 0.107 0.000 0.957 317 K HN 0.724 nan 8.250 nan 0.000 0.474 318 A N 3.415 126.297 122.820 0.104 0.000 2.290 318 A HA 0.685 5.007 4.320 0.003 0.000 0.310 318 A C 0.688 178.307 177.584 0.058 0.000 1.202 318 A CA 0.368 52.470 52.037 0.109 0.000 0.837 318 A CB 0.275 19.356 19.000 0.134 0.000 1.139 318 A HN 0.940 nan 8.150 nan 0.000 0.509 319 G N 1.088 109.910 108.800 0.036 0.000 2.754 319 G HA2 -0.235 3.727 3.960 0.003 0.000 0.241 319 G HA3 -0.235 3.727 3.960 0.003 0.000 0.241 319 G C 1.139 175.999 174.900 -0.066 0.000 1.281 319 G CA 0.282 45.374 45.100 -0.013 0.000 0.971 319 G HN 1.460 nan 8.290 nan 0.000 0.569 320 I N 1.743 122.210 120.570 -0.171 0.000 2.454 320 I HA -0.023 4.149 4.170 0.003 0.000 0.254 320 I C 1.393 177.268 176.117 -0.404 0.000 1.156 320 I CA 1.956 63.064 61.300 -0.319 0.000 1.433 320 I CB -0.095 37.645 38.000 -0.432 0.000 1.082 320 I HN 0.506 nan 8.210 nan 0.000 0.432 321 H N 0.338 119.418 119.070 0.016 0.000 2.474 321 H HA 0.614 5.172 4.556 0.003 0.000 0.250 321 H C -0.147 175.194 175.328 0.021 0.000 1.307 321 H CA -0.203 55.854 56.048 0.015 0.000 1.058 321 H CB 0.289 30.058 29.762 0.011 0.000 1.693 321 H HN 0.275 nan 8.280 nan 0.000 0.552 331 T N 0.092 114.468 114.554 -0.296 0.000 3.086 331 T HA 0.518 4.870 4.350 0.003 0.000 0.250 331 T C 0.204 174.761 174.700 -0.238 0.000 1.074 331 T CA 0.285 62.231 62.100 -0.256 0.000 0.988 331 T CB -0.356 68.332 68.868 -0.299 0.000 0.988 331 T HN 0.341 nan 8.240 nan 0.000 0.530 332 Y N 2.174 122.427 120.300 -0.078 0.000 2.832 332 Y HA 0.476 5.028 4.550 0.003 0.000 0.372 332 Y C 0.052 175.938 175.900 -0.024 0.000 1.238 332 Y CA -1.578 56.498 58.100 -0.040 0.000 1.713 332 Y CB -0.271 38.161 38.460 -0.047 0.000 1.809 332 Y HN 0.314 nan 8.280 nan 0.000 0.472 333 E N 1.139 121.407 120.200 0.113 0.000 3.117 333 E HA 0.159 4.511 4.350 0.003 0.000 0.262 333 E C 0.529 177.274 176.600 0.241 0.000 1.202 333 E CA -0.032 56.429 56.400 0.101 0.000 0.853 333 E CB 0.680 30.340 29.700 -0.067 0.000 1.426 333 E HN 0.327 nan 8.360 nan 0.000 0.387 334 I N 1.077 121.790 120.570 0.238 0.000 2.676 334 I HA -0.013 4.158 4.170 0.003 0.000 0.259 334 I C 0.335 176.697 176.117 0.408 0.000 1.194 334 I CA 1.209 62.665 61.300 0.261 0.000 1.473 334 I CB 0.130 38.243 38.000 0.187 0.000 1.096 334 I HN 0.420 nan 8.210 nan 0.000 0.443 335 L N 2.220 123.689 121.223 0.411 0.000 2.272 335 L HA 0.262 4.604 4.340 0.003 0.000 0.289 335 L C 0.029 177.318 176.870 0.697 0.000 1.032 335 L CA -0.635 54.504 54.840 0.498 0.000 0.810 335 L CB 0.956 43.101 42.059 0.144 0.000 1.205 335 L HN -0.155 nan 8.230 nan 0.000 0.422 336 K N 5.019 125.823 120.400 0.674 0.000 2.262 336 K HA 0.247 4.569 4.320 0.003 0.000 0.282 336 K C -1.636 175.201 176.600 0.395 0.000 1.066 336 K CA -2.127 54.480 56.287 0.534 0.000 0.901 336 K CB 1.490 34.231 32.500 0.402 0.000 1.089 336 K HN 0.246 nan 8.250 nan 0.000 0.476 337 P HA -0.141 nan 4.420 nan 0.000 0.219 337 P C 0.372 177.596 177.300 -0.127 0.000 1.146 337 P CA 1.163 64.036 63.100 -0.379 0.000 0.808 337 P CB 0.561 31.865 31.700 -0.660 0.000 0.779 338 E N 0.017 120.210 120.200 -0.012 0.000 2.150 338 E HA -0.130 4.222 4.350 0.003 0.000 0.193 338 E C 1.710 178.280 176.600 -0.050 0.000 0.985 338 E CA 0.929 57.318 56.400 -0.018 0.000 0.814 338 E CB -0.774 28.934 29.700 0.014 0.000 0.752 338 E HN 0.238 nan 8.360 nan 0.000 0.466 339 D N -0.578 119.773 120.400 -0.082 0.000 2.263 339 D HA -0.112 4.530 4.640 0.003 0.000 0.208 339 D C 0.304 176.277 176.300 -0.545 0.000 0.971 339 D CA 0.860 54.672 54.000 -0.313 0.000 0.867 339 D CB 0.055 40.632 40.800 -0.372 0.000 0.929 339 D HN 0.256 nan 8.370 nan 0.000 0.492 340 F N -1.109 118.793 119.950 -0.081 0.000 2.735 340 F HA 0.350 4.879 4.527 0.003 0.000 0.304 340 F C 1.725 177.477 175.800 -0.081 0.000 1.119 340 F CA -0.175 57.781 58.000 -0.073 0.000 1.280 340 F CB 0.855 39.806 39.000 -0.082 0.000 0.994 340 F HN -0.067 nan 8.300 nan 0.000 0.520 341 G N 0.183 109.002 108.800 0.031 0.000 2.199 341 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 341 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 341 G C 0.446 175.328 174.900 -0.030 0.000 0.982 341 G CA 0.096 45.203 45.100 0.012 0.000 0.632 341 G HN 0.227 nan 8.290 nan 0.000 0.529 342 M N 0.564 120.102 119.600 -0.103 0.000 2.245 342 M HA 0.507 4.988 4.480 0.003 0.000 0.292 342 M C 1.849 178.059 176.300 -0.150 0.000 1.176 342 M CA 0.383 55.572 55.300 -0.185 0.000 1.035 342 M CB 1.253 33.609 32.600 -0.407 0.000 1.440 342 M HN 0.383 nan 8.290 nan 0.000 0.494 343 S N -0.516 115.102 115.700 -0.137 0.000 2.499 343 S HA 0.195 4.667 4.470 0.003 0.000 0.225 343 S C 0.461 175.035 174.600 -0.044 0.000 1.050 343 S CA -0.390 57.770 58.200 -0.066 0.000 0.928 343 S CB 0.323 63.501 63.200 -0.037 0.000 0.803 343 S HN 0.832 nan 8.310 nan 0.000 0.506 344 R N -1.244 119.210 120.500 -0.077 0.000 2.712 344 R HA 0.437 4.779 4.340 0.003 0.000 0.272 344 R C -1.955 174.362 176.300 0.029 0.000 1.032 344 R CA -0.935 55.192 56.100 0.046 0.000 0.874 344 R CB 0.118 30.477 30.300 0.099 0.000 1.256 344 R HN 0.094 nan 8.270 nan 0.000 0.468 345 Y N 0.595 120.985 120.300 0.148 0.000 2.425 345 Y HA 0.229 4.781 4.550 0.003 0.000 0.331 345 Y C 0.545 176.548 175.900 0.173 0.000 1.157 345 Y CA -0.009 58.183 58.100 0.153 0.000 1.372 345 Y CB 1.357 39.890 38.460 0.122 0.000 1.253 345 Y HN 0.235 nan 8.280 nan 0.000 0.536 346 V N 4.416 124.452 119.914 0.203 0.000 2.498 346 V HA 0.058 4.180 4.120 0.003 0.000 0.279 346 V C -0.533 175.669 176.094 0.180 0.000 1.048 346 V CA -0.635 61.775 62.300 0.183 0.000 0.967 346 V CB 0.181 32.047 31.823 0.072 0.000 0.988 346 V HN 0.613 nan 8.190 nan 0.000 0.473 347 H N 3.074 122.222 119.070 0.130 0.000 2.741 347 H HA 0.408 4.966 4.556 0.003 0.000 0.282 347 H C -0.273 175.105 175.328 0.083 0.000 1.122 347 H CA -0.309 55.820 56.048 0.135 0.000 1.293 347 H CB 0.909 30.743 29.762 0.121 0.000 1.415 347 H HN 0.381 nan 8.280 nan 0.000 0.472 348 V N 3.326 123.313 119.914 0.121 0.000 2.348 348 V HA 0.289 4.411 4.120 0.003 0.000 0.270 348 V C 1.253 177.393 176.094 0.077 0.000 1.037 348 V CA 0.156 62.504 62.300 0.080 0.000 0.872 348 V CB 1.321 33.173 31.823 0.047 0.000 1.002 348 V HN 1.030 nan 8.190 nan 0.000 0.464 349 G N 3.326 112.164 108.800 0.064 0.000 2.944 349 G HA2 0.315 4.277 3.960 0.003 0.000 0.220 349 G HA3 0.315 4.277 3.960 0.003 0.000 0.220 349 G C 0.421 175.342 174.900 0.035 0.000 1.100 349 G CA 0.720 45.851 45.100 0.051 0.000 0.780 349 G HN 0.767 nan 8.290 nan 0.000 0.539 350 S N -1.029 114.687 115.700 0.027 0.000 2.671 350 S HA 0.622 5.094 4.470 0.003 0.000 0.277 350 S C -0.953 173.652 174.600 0.009 0.000 1.165 350 S CA -0.924 57.286 58.200 0.016 0.000 0.822 350 S CB 2.214 65.420 63.200 0.010 0.000 1.150 350 S HN 0.089 nan 8.310 nan 0.000 0.479 351 R N 1.147 121.649 120.500 0.003 0.000 2.308 351 R HA 0.476 4.817 4.340 0.003 0.000 0.325 351 R C -0.923 175.370 176.300 -0.011 0.000 1.161 351 R CA -0.399 55.697 56.100 -0.006 0.000 1.022 351 R CB -1.077 29.218 30.300 -0.007 0.000 1.091 351 R HN 0.638 nan 8.270 nan 0.000 0.497 352 L N 3.611 124.822 121.223 -0.019 0.000 2.453 352 L HA 0.250 4.592 4.340 0.003 0.000 0.272 352 L C 0.773 177.628 176.870 -0.025 0.000 1.182 352 L CA 0.187 55.009 54.840 -0.030 0.000 0.858 352 L CB 0.937 42.964 42.059 -0.053 0.000 1.120 352 L HN 0.702 nan 8.230 nan 0.000 0.474 353 T N -0.386 114.158 114.554 -0.016 0.000 2.924 353 T HA 0.753 5.105 4.350 0.003 0.000 0.291 353 T C 0.611 175.321 174.700 0.017 0.000 1.045 353 T CA -0.159 61.942 62.100 0.001 0.000 1.015 353 T CB 1.810 70.686 68.868 0.012 0.000 1.103 353 T HN 0.977 nan 8.240 nan 0.000 0.496 354 G N 1.763 110.586 108.800 0.038 0.000 2.651 354 G HA2 -0.373 3.589 3.960 0.003 0.000 0.315 354 G HA3 -0.373 3.589 3.960 0.003 0.000 0.315 354 G C 0.882 175.861 174.900 0.132 0.000 1.258 354 G CA 0.733 45.887 45.100 0.090 0.000 1.002 354 G HN 1.079 nan 8.290 nan 0.000 0.551 355 W N 2.206 123.497 121.300 -0.015 0.000 2.358 355 W HA -0.146 4.516 4.660 0.002 0.000 0.303 355 W C 2.567 179.072 176.519 -0.023 0.000 1.208 355 W CA 1.802 59.134 57.345 -0.022 0.000 1.274 355 W CB -0.359 29.087 29.460 -0.022 0.000 1.138 355 W HN 0.563 nan 8.180 nan 0.000 0.515 356 N N 1.143 119.724 118.700 -0.199 0.000 2.091 356 N HA -0.230 4.512 4.740 0.003 0.000 0.193 356 N C 1.856 177.177 175.510 -0.315 0.000 1.021 356 N CA 2.303 55.175 53.050 -0.297 0.000 0.862 356 N CB -0.919 37.502 38.487 -0.109 0.000 1.018 356 N HN 0.222 nan 8.380 nan 0.000 0.429 357 A N 1.873 124.573 122.820 -0.201 0.000 1.897 357 A HA -0.025 4.296 4.320 0.003 0.000 0.215 357 A C 2.283 179.738 177.584 -0.215 0.000 1.181 357 A CA 0.643 52.584 52.037 -0.159 0.000 0.620 357 A CB -0.329 18.624 19.000 -0.078 0.000 0.821 357 A HN 0.126 nan 8.150 nan 0.000 0.443 358 I N 0.036 120.452 120.570 -0.258 0.000 2.163 358 I HA -0.255 3.917 4.170 0.003 0.000 0.243 358 I C 2.434 178.252 176.117 -0.500 0.000 1.085 358 I CA 1.975 63.104 61.300 -0.285 0.000 1.347 358 I CB -1.077 36.839 38.000 -0.140 0.000 1.044 358 I HN 0.431 nan 8.210 nan 0.000 0.408 359 K N 0.880 120.741 120.400 -0.898 0.000 2.057 359 K HA -0.188 4.134 4.320 0.003 0.000 0.207 359 K C 2.461 178.807 176.600 -0.423 0.000 1.049 359 K CA 1.754 57.516 56.287 -0.875 0.000 0.931 359 K CB 0.014 31.857 32.500 -1.096 0.000 0.714 359 K HN 0.147 nan 8.250 nan 0.000 0.440 360 S N 0.404 115.903 115.700 -0.335 0.000 2.343 360 S HA -0.164 4.308 4.470 0.003 0.000 0.219 360 S C 2.078 176.588 174.600 -0.151 0.000 1.033 360 S CA 1.371 59.454 58.200 -0.195 0.000 1.014 360 S CB -0.263 62.849 63.200 -0.148 0.000 0.915 360 S HN 0.286 nan 8.310 nan 0.000 0.435 361 R N 1.465 121.877 120.500 -0.146 0.000 2.081 361 R HA 0.175 4.517 4.340 0.003 0.000 0.235 361 R C 2.286 178.520 176.300 -0.109 0.000 1.131 361 R CA 1.822 57.860 56.100 -0.104 0.000 0.960 361 R CB -1.326 28.927 30.300 -0.079 0.000 0.856 361 R HN 0.437 nan 8.270 nan 0.000 0.436 362 A N 0.306 123.040 122.820 -0.143 0.000 1.933 362 A HA -0.160 4.161 4.320 0.003 0.000 0.218 362 A C 2.042 179.544 177.584 -0.138 0.000 1.175 362 A CA 1.713 53.672 52.037 -0.130 0.000 0.628 362 A CB -0.458 18.450 19.000 -0.154 0.000 0.814 362 A HN 0.509 nan 8.150 nan 0.000 0.444 363 E N -0.958 119.147 120.200 -0.159 0.000 2.047 363 E HA -0.221 4.130 4.350 0.003 0.000 0.191 363 E C 2.282 178.813 176.600 -0.115 0.000 0.987 363 E CA 1.144 57.453 56.400 -0.151 0.000 0.799 363 E CB -0.157 29.458 29.700 -0.141 0.000 0.752 363 E HN 0.791 nan 8.360 nan 0.000 0.449 364 Q N 0.702 120.441 119.800 -0.101 0.000 2.096 364 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 364 Q C 1.918 177.856 176.000 -0.103 0.000 0.982 364 Q CA 1.199 56.944 55.803 -0.097 0.000 0.850 364 Q CB -0.004 28.679 28.738 -0.092 0.000 0.901 364 Q HN 0.283 nan 8.270 nan 0.000 0.422 365 L N 0.463 121.635 121.223 -0.085 0.000 2.599 365 L HA 0.024 4.366 4.340 0.003 0.000 0.230 365 L C 0.302 177.157 176.870 -0.025 0.000 1.141 365 L CA -0.041 54.766 54.840 -0.055 0.000 0.877 365 L CB -0.080 41.960 42.059 -0.032 0.000 1.009 365 L HN 0.352 nan 8.230 nan 0.000 0.447 366 N N 0.226 118.899 118.700 -0.044 0.000 2.776 366 N HA -0.154 4.588 4.740 0.003 0.000 0.250 366 N C -0.572 174.976 175.510 0.062 0.000 1.112 366 N CA 0.466 53.518 53.050 0.004 0.000 0.733 366 N CB -0.776 37.754 38.487 0.073 0.000 1.097 366 N HN 0.051 nan 8.380 nan 0.000 0.558 367 L N 1.825 123.040 121.223 -0.014 0.000 2.325 367 L HA 0.160 4.502 4.340 0.003 0.000 0.284 367 L C 0.639 177.481 176.870 -0.046 0.000 1.089 367 L CA 0.054 54.913 54.840 0.031 0.000 0.836 367 L CB -0.054 42.000 42.059 -0.009 0.000 1.184 367 L HN 0.043 nan 8.230 nan 0.000 0.444 368 H N 3.984 123.072 119.070 0.030 0.000 2.882 368 H HA 0.337 4.895 4.556 0.003 0.000 0.258 368 H C -0.189 175.154 175.328 0.024 0.000 1.579 368 H CA -0.260 55.804 56.048 0.028 0.000 1.340 368 H CB -0.086 29.695 29.762 0.033 0.000 1.645 368 H HN 0.425 nan 8.280 nan 0.000 0.541 369 L N 2.055 123.298 121.223 0.033 0.000 2.416 369 L HA 0.134 4.476 4.340 0.003 0.000 0.272 369 L C 1.147 178.038 176.870 0.036 0.000 1.161 369 L CA -0.377 54.465 54.840 0.004 0.000 0.845 369 L CB 0.626 42.669 42.059 -0.027 0.000 1.119 369 L HN 0.553 nan 8.230 nan 0.000 0.464 370 T N -2.334 112.232 114.554 0.020 0.000 2.874 370 T HA 0.118 4.470 4.350 0.003 0.000 0.281 370 T C 0.814 175.501 174.700 -0.023 0.000 0.994 370 T CA -0.806 61.305 62.100 0.018 0.000 1.015 370 T CB 1.216 70.101 68.868 0.029 0.000 1.028 370 T HN 0.532 nan 8.240 nan 0.000 0.523 371 D N 1.223 121.606 120.400 -0.029 0.000 2.133 371 D HA -0.147 4.495 4.640 0.003 0.000 0.192 371 D C 2.273 178.510 176.300 -0.106 0.000 1.001 371 D CA 2.072 56.028 54.000 -0.073 0.000 0.844 371 D CB -0.791 39.978 40.800 -0.052 0.000 0.944 371 D HN 0.770 nan 8.370 nan 0.000 0.447 372 A N 0.445 123.227 122.820 -0.063 0.000 1.929 372 A HA -0.178 4.144 4.320 0.003 0.000 0.216 372 A C 2.134 179.681 177.584 -0.061 0.000 1.176 372 A CA 1.229 53.231 52.037 -0.057 0.000 0.628 372 A CB -0.474 18.514 19.000 -0.020 0.000 0.816 372 A HN 0.218 nan 8.150 nan 0.000 0.444 373 Q N -0.501 119.272 119.800 -0.046 0.000 2.084 373 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 373 Q C 2.462 178.388 176.000 -0.124 0.000 0.978 373 Q CA 1.325 57.100 55.803 -0.047 0.000 0.844 373 Q CB -0.426 28.275 28.738 -0.061 0.000 0.898 373 Q HN 0.669 nan 8.270 nan 0.000 0.426 374 A N 1.635 124.344 122.820 -0.186 0.000 1.917 374 A HA -0.310 4.012 4.320 0.003 0.000 0.219 374 A C 2.327 179.652 177.584 -0.432 0.000 1.182 374 A CA 2.657 54.456 52.037 -0.397 0.000 0.633 374 A CB -1.007 17.577 19.000 -0.694 0.000 0.819 374 A HN 0.393 nan 8.150 nan 0.000 0.448 375 K N -1.349 118.865 120.400 -0.310 0.000 1.984 375 K HA -0.027 4.295 4.320 0.003 0.000 0.209 375 K C 2.251 178.784 176.600 -0.110 0.000 1.046 375 K CA 2.530 58.684 56.287 -0.222 0.000 0.934 375 K CB -1.773 30.629 32.500 -0.163 0.000 0.717 375 K HN 0.851 nan 8.250 nan 0.000 0.438 376 E N 1.141 121.307 120.200 -0.057 0.000 2.108 376 E HA -0.188 4.164 4.350 0.003 0.000 0.203 376 E C 2.190 178.809 176.600 0.031 0.000 1.022 376 E CA 1.769 58.172 56.400 0.007 0.000 0.823 376 E CB -0.809 28.923 29.700 0.054 0.000 0.744 376 E HN 0.555 nan 8.360 nan 0.000 0.456 377 L N -0.408 120.832 121.223 0.028 0.000 2.027 377 L HA -0.092 4.250 4.340 0.003 0.000 0.206 377 L C 3.058 179.979 176.870 0.086 0.000 1.074 377 L CA 1.842 56.729 54.840 0.078 0.000 0.745 377 L CB -0.492 41.621 42.059 0.090 0.000 0.898 377 L HN 0.430 nan 8.230 nan 0.000 0.433 378 T N -0.475 114.108 114.554 0.048 0.000 2.746 378 T HA -0.169 4.183 4.350 0.003 0.000 0.267 378 T C 1.833 176.556 174.700 0.038 0.000 1.039 378 T CA 1.607 63.750 62.100 0.072 0.000 1.142 378 T CB -0.188 68.644 68.868 -0.060 0.000 0.866 378 T HN 0.260 nan 8.240 nan 0.000 0.444 379 V N 1.692 121.607 119.914 0.002 0.000 2.295 379 V HA -0.031 4.091 4.120 0.003 0.000 0.246 379 V C 2.767 178.877 176.094 0.025 0.000 1.049 379 V CA 3.061 65.364 62.300 0.006 0.000 1.024 379 V CB -1.488 30.331 31.823 -0.007 0.000 0.648 379 V HN 0.562 nan 8.190 nan 0.000 0.447 380 R N -0.183 120.340 120.500 0.038 0.000 2.081 380 R HA 0.019 4.361 4.340 0.003 0.000 0.235 380 R C 2.480 178.809 176.300 0.049 0.000 1.131 380 R CA 2.962 59.089 56.100 0.045 0.000 0.960 380 R CB -1.850 28.486 30.300 0.060 0.000 0.856 380 R HN 1.430 nan 8.270 nan 0.000 0.436 381 I N 0.799 121.406 120.570 0.062 0.000 2.361 381 I HA 0.027 4.199 4.170 0.003 0.000 0.251 381 I C 2.873 179.019 176.117 0.047 0.000 1.133 381 I CA 2.875 64.212 61.300 0.061 0.000 1.413 381 I CB -1.771 36.278 38.000 0.081 0.000 1.073 381 I HN 0.702 nan 8.210 nan 0.000 0.424 382 K N 0.935 121.361 120.400 0.044 0.000 1.985 382 K HA -0.138 4.184 4.320 0.003 0.000 0.210 382 K C 2.604 179.220 176.600 0.025 0.000 1.047 382 K CA 2.601 58.908 56.287 0.033 0.000 0.932 382 K CB -1.619 30.897 32.500 0.027 0.000 0.716 382 K HN 0.981 nan 8.250 nan 0.000 0.439 383 K N 0.458 120.873 120.400 0.024 0.000 2.362 383 K HA 0.074 4.396 4.320 0.003 0.000 0.202 383 K C 2.167 178.779 176.600 0.020 0.000 1.045 383 K CA 1.702 58.001 56.287 0.020 0.000 0.936 383 K CB -0.748 31.763 32.500 0.019 0.000 0.747 383 K HN 0.352 nan 8.250 nan 0.000 0.467 384 L N -0.180 121.058 121.223 0.024 0.000 2.084 384 L HA 0.323 4.665 4.340 0.003 0.000 0.202 384 L C 2.803 179.684 176.870 0.018 0.000 1.074 384 L CA 1.884 56.738 54.840 0.023 0.000 0.757 384 L CB -0.780 41.296 42.059 0.028 0.000 0.918 384 L HN 0.334 nan 8.230 nan 0.000 0.444 385 A N -0.914 121.917 122.820 0.019 0.000 2.024 385 A HA -0.250 4.072 4.320 0.003 0.000 0.220 385 A C 1.952 179.543 177.584 0.012 0.000 1.164 385 A CA 1.783 53.829 52.037 0.014 0.000 0.643 385 A CB -0.887 18.123 19.000 0.016 0.000 0.806 385 A HN 0.514 nan 8.150 nan 0.000 0.451 386 D N -0.593 119.815 120.400 0.013 0.000 2.158 386 D HA -0.126 4.515 4.640 0.003 0.000 0.197 386 D C 1.863 178.168 176.300 0.008 0.000 0.995 386 D CA 1.439 55.445 54.000 0.010 0.000 0.846 386 D CB -0.024 40.783 40.800 0.011 0.000 0.941 386 D HN 0.247 nan 8.370 nan 0.000 0.456 387 V N -0.009 119.911 119.914 0.009 0.000 2.300 387 V HA 0.017 4.139 4.120 0.003 0.000 0.241 387 V C 1.210 177.307 176.094 0.006 0.000 1.034 387 V CA 1.083 63.388 62.300 0.008 0.000 1.021 387 V CB -0.214 31.615 31.823 0.010 0.000 0.662 387 V HN 0.226 nan 8.190 nan 0.000 0.458 388 R N -0.429 120.075 120.500 0.006 0.000 2.766 388 R HA 0.286 4.628 4.340 0.003 0.000 0.270 388 R C -0.782 175.519 176.300 0.002 0.000 1.035 388 R CA -0.373 55.729 56.100 0.003 0.000 0.911 388 R CB 0.337 30.637 30.300 0.001 0.000 1.243 388 R HN 0.167 nan 8.270 nan 0.000 0.460 389 T N 1.983 116.535 114.554 -0.003 0.000 2.939 389 T HA 0.135 4.487 4.350 0.003 0.000 0.319 389 T C 0.794 175.490 174.700 -0.006 0.000 1.082 389 T CA -0.045 62.052 62.100 -0.005 0.000 1.133 389 T CB 0.026 68.886 68.868 -0.012 0.000 1.019 389 T HN 0.288 nan 8.240 nan 0.000 0.548 390 L N 1.619 122.839 121.223 -0.005 0.000 2.452 390 L HA 0.469 4.810 4.340 0.003 0.000 0.267 390 L C 0.840 177.699 176.870 -0.019 0.000 1.188 390 L CA -0.687 54.149 54.840 -0.005 0.000 0.821 390 L CB 0.112 42.171 42.059 -0.000 0.000 1.102 390 L HN 0.758 nan 8.230 nan 0.000 0.470 391 A N 3.068 125.878 122.820 -0.018 0.000 2.299 391 A HA 0.497 4.818 4.320 0.003 0.000 0.332 391 A C 0.645 178.211 177.584 -0.030 0.000 1.131 391 A CA -0.777 51.238 52.037 -0.036 0.000 0.844 391 A CB 1.256 20.238 19.000 -0.030 0.000 1.251 391 A HN 0.923 nan 8.150 nan 0.000 0.486 392 M N -0.201 119.369 119.600 -0.050 0.000 2.557 392 M HA -0.035 4.447 4.480 0.003 0.000 0.259 392 M C 0.112 176.416 176.300 0.008 0.000 1.086 392 M CA 2.140 57.422 55.300 -0.028 0.000 1.096 392 M CB -0.729 31.843 32.600 -0.047 0.000 1.424 392 M HN 0.629 nan 8.290 nan 0.000 0.488 393 D N 0.109 120.523 120.400 0.024 0.000 2.323 393 D HA -0.088 4.554 4.640 0.003 0.000 0.209 393 D C 1.129 177.449 176.300 0.034 0.000 0.973 393 D CA 0.549 54.578 54.000 0.048 0.000 0.874 393 D CB -0.527 40.319 40.800 0.077 0.000 0.930 393 D HN 0.392 nan 8.370 nan 0.000 0.521 394 D N 0.468 120.882 120.400 0.023 0.000 2.178 394 D HA -0.094 4.548 4.640 0.003 0.000 0.201 394 D C 2.130 178.447 176.300 0.029 0.000 0.980 394 D CA 0.468 54.484 54.000 0.026 0.000 0.842 394 D CB 0.073 40.885 40.800 0.020 0.000 0.948 394 D HN 0.140 nan 8.370 nan 0.000 0.472 395 V N 1.185 121.111 119.914 0.020 0.000 2.307 395 V HA -0.201 3.921 4.120 0.003 0.000 0.245 395 V C 2.007 178.116 176.094 0.025 0.000 1.045 395 V CA 1.605 63.914 62.300 0.015 0.000 1.024 395 V CB -0.328 31.490 31.823 -0.008 0.000 0.651 395 V HN 0.039 nan 8.190 nan 0.000 0.449 396 D N -0.531 119.884 120.400 0.025 0.000 2.178 396 D HA -0.155 4.487 4.640 0.003 0.000 0.201 396 D C 2.302 178.628 176.300 0.043 0.000 0.980 396 D CA 1.135 55.154 54.000 0.030 0.000 0.842 396 D CB -0.122 40.693 40.800 0.025 0.000 0.948 396 D HN 0.326 nan 8.370 nan 0.000 0.472 397 R N 0.153 120.679 120.500 0.044 0.000 2.062 397 R HA -0.052 4.289 4.340 0.003 0.000 0.231 397 R C 2.200 178.537 176.300 0.062 0.000 1.136 397 R CA 0.808 56.936 56.100 0.047 0.000 0.948 397 R CB -0.527 29.798 30.300 0.043 0.000 0.845 397 R HN -0.064 nan 8.270 nan 0.000 0.430 398 V N 1.021 120.978 119.914 0.071 0.000 2.453 398 V HA -0.223 3.899 4.120 0.003 0.000 0.252 398 V C 1.881 178.074 176.094 0.166 0.000 1.068 398 V CA 1.707 64.069 62.300 0.102 0.000 1.070 398 V CB -0.214 31.663 31.823 0.090 0.000 0.664 398 V HN 0.369 nan 8.190 nan 0.000 0.461 399 L N -0.954 120.357 121.223 0.146 0.000 2.592 399 L HA 0.107 4.449 4.340 0.003 0.000 0.227 399 L C 2.354 179.341 176.870 0.194 0.000 1.127 399 L CA 0.295 55.270 54.840 0.225 0.000 0.884 399 L CB -0.442 41.683 42.059 0.110 0.000 1.065 399 L HN 0.209 nan 8.230 nan 0.000 0.457 400 R N 1.287 121.841 120.500 0.089 0.000 2.117 400 R HA -0.232 4.110 4.340 0.003 0.000 0.243 400 R C 2.155 178.421 176.300 -0.057 0.000 1.143 400 R CA 1.977 58.093 56.100 0.027 0.000 0.968 400 R CB 0.020 30.332 30.300 0.020 0.000 0.863 400 R HN 0.465 nan 8.270 nan 0.000 0.444 401 E N -0.321 119.769 120.200 -0.182 0.000 2.427 401 E HA -0.056 4.296 4.350 0.003 0.000 0.196 401 E C -0.230 175.900 176.600 -0.783 0.000 1.028 401 E CA 0.685 56.828 56.400 -0.427 0.000 0.864 401 E CB -0.220 29.170 29.700 -0.516 0.000 0.813 401 E HN 0.433 nan 8.360 nan 0.000 0.514 402 Y N 0.235 120.317 120.300 -0.363 0.000 2.419 402 Y HA 0.552 5.102 4.550 0.001 0.000 0.328 402 Y C 0.746 176.329 175.900 -0.528 0.000 1.162 402 Y CA -1.148 56.657 58.100 -0.492 0.000 1.174 402 Y CB 1.411 39.766 38.460 -0.176 0.000 1.228 402 Y HN 0.225 nan 8.280 nan 0.000 0.473 403 H N -0.110 119.082 119.070 0.202 0.000 2.797 403 H HA 0.716 5.275 4.556 0.004 0.000 0.372 403 H C -0.377 175.027 175.328 0.127 0.000 1.168 403 H CA -1.185 54.937 56.048 0.124 0.000 1.163 403 H CB 1.445 31.257 29.762 0.083 0.000 1.778 403 H HN 0.805 nan 8.280 nan 0.000 0.551 404 A N 0.000 122.958 122.820 0.229 0.000 2.254 404 A HA 0.000 4.322 4.320 0.003 0.000 0.244 404 A CA 0.000 52.141 52.037 0.173 0.000 0.836 404 A CB 0.000 19.075 19.000 0.125 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486