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 2wvg_1_F DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.496 174.600 -0.173 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 Y N 1.531 121.860 120.300 0.047 0.000 2.487 3 Y HA 0.735 5.297 4.550 0.021 0.000 0.337 3 Y C 0.935 176.873 175.900 0.064 0.000 1.076 3 Y CA 0.241 58.382 58.100 0.069 0.000 1.115 3 Y CB 2.125 40.662 38.460 0.128 0.000 1.235 3 Y HN 0.985 nan 8.280 nan 0.000 0.468 4 T N -2.835 111.847 114.554 0.214 0.000 2.927 4 T HA 0.371 4.733 4.350 0.021 0.000 0.286 4 T C 0.796 175.591 174.700 0.157 0.000 1.040 4 T CA -0.739 61.443 62.100 0.135 0.000 1.010 4 T CB 1.007 69.920 68.868 0.074 0.000 1.177 4 T HN 0.334 nan 8.240 nan 0.000 0.546 5 V N 1.482 121.442 119.914 0.078 0.000 2.282 5 V HA -0.099 4.034 4.120 0.021 0.000 0.249 5 V C 2.885 179.033 176.094 0.089 0.000 1.057 5 V CA 2.675 65.002 62.300 0.044 0.000 1.032 5 V CB -1.512 30.311 31.823 -0.001 0.000 0.645 5 V HN 1.109 nan 8.190 nan 0.000 0.447 6 G N -0.142 108.703 108.800 0.075 0.000 2.402 6 G HA2 -0.263 3.709 3.960 0.021 0.000 0.216 6 G HA3 -0.263 3.709 3.960 0.021 0.000 0.216 6 G C 1.746 176.701 174.900 0.091 0.000 1.162 6 G CA 1.584 46.722 45.100 0.063 0.000 0.777 6 G HN 0.592 nan 8.290 nan 0.000 0.539 7 T N -2.759 111.877 114.554 0.136 0.000 3.023 7 T HA -0.053 4.309 4.350 0.021 0.000 0.266 7 T C 2.068 176.956 174.700 0.314 0.000 1.093 7 T CA 1.033 63.235 62.100 0.171 0.000 1.129 7 T CB -0.335 68.594 68.868 0.102 0.000 0.899 7 T HN 0.261 nan 8.240 nan 0.000 0.491 8 Y N 1.676 122.095 120.300 0.197 0.000 2.145 8 Y HA 0.039 4.601 4.550 0.021 0.000 0.286 8 Y C 2.180 178.071 175.900 -0.014 0.000 1.145 8 Y CA 1.186 59.314 58.100 0.047 0.000 1.148 8 Y CB -0.605 37.843 38.460 -0.020 0.000 0.981 8 Y HN 0.214 nan 8.280 nan 0.000 0.507 9 L N 0.663 122.032 121.223 0.243 0.000 2.012 9 L HA -0.173 4.179 4.340 0.021 0.000 0.210 9 L C 2.425 179.290 176.870 -0.007 0.000 1.073 9 L CA 2.308 57.208 54.840 0.099 0.000 0.748 9 L CB -1.392 40.692 42.059 0.042 0.000 0.891 9 L HN 0.267 nan 8.230 nan 0.000 0.431 10 A N -0.867 121.949 122.820 -0.008 0.000 1.902 10 A HA -0.258 4.074 4.320 0.021 0.000 0.217 10 A C 2.259 179.822 177.584 -0.036 0.000 1.181 10 A CA 1.785 53.793 52.037 -0.049 0.000 0.623 10 A CB -0.761 18.225 19.000 -0.024 0.000 0.818 10 A HN 0.569 nan 8.150 nan 0.000 0.443 11 E N -0.074 120.114 120.200 -0.019 0.000 2.077 11 E HA -0.165 4.197 4.350 0.021 0.000 0.193 11 E C 2.163 178.688 176.600 -0.124 0.000 0.989 11 E CA 1.211 57.579 56.400 -0.052 0.000 0.800 11 E CB -0.173 29.496 29.700 -0.051 0.000 0.746 11 E HN 0.370 nan 8.360 nan 0.000 0.452 12 R N 0.135 120.524 120.500 -0.186 0.000 2.081 12 R HA -0.059 4.293 4.340 0.021 0.000 0.235 12 R C 2.521 178.772 176.300 -0.081 0.000 1.131 12 R CA 1.073 57.079 56.100 -0.157 0.000 0.960 12 R CB -0.982 29.232 30.300 -0.143 0.000 0.856 12 R HN 0.338 nan 8.270 nan 0.000 0.436 13 L N 0.133 121.319 121.223 -0.062 0.000 2.046 13 L HA -0.155 4.198 4.340 0.021 0.000 0.208 13 L C 2.468 179.337 176.870 -0.003 0.000 1.077 13 L CA 1.039 55.859 54.840 -0.034 0.000 0.747 13 L CB -0.617 41.406 42.059 -0.059 0.000 0.896 13 L HN -0.060 nan 8.230 nan 0.000 0.432 14 V N -0.373 119.533 119.914 -0.013 0.000 2.407 14 V HA -0.311 3.822 4.120 0.021 0.000 0.248 14 V C 2.452 178.559 176.094 0.023 0.000 1.055 14 V CA 1.709 64.011 62.300 0.004 0.000 1.049 14 V CB -0.533 31.286 31.823 -0.007 0.000 0.662 14 V HN 0.513 nan 8.190 nan 0.000 0.455 15 Q N -0.239 119.567 119.800 0.010 0.000 2.167 15 Q HA -0.102 4.250 4.340 0.021 0.000 0.202 15 Q C 2.109 178.197 176.000 0.147 0.000 0.970 15 Q CA 1.789 57.621 55.803 0.048 0.000 0.855 15 Q CB -0.215 28.526 28.738 0.004 0.000 0.911 15 Q HN 0.869 nan 8.270 nan 0.000 0.438 16 I N -4.190 116.451 120.570 0.118 0.000 3.564 16 I HA 0.281 4.464 4.170 0.021 0.000 0.294 16 I C 0.941 177.199 176.117 0.235 0.000 1.289 16 I CA 0.810 62.251 61.300 0.235 0.000 1.325 16 I CB 0.064 38.088 38.000 0.040 0.000 1.039 16 I HN 0.187 nan 8.210 nan 0.000 0.474 17 G N 1.359 110.243 108.800 0.142 0.000 2.168 17 G HA2 -0.168 3.804 3.960 0.021 0.000 0.197 17 G HA3 -0.168 3.804 3.960 0.021 0.000 0.197 17 G C -0.218 174.755 174.900 0.122 0.000 0.997 17 G CA -0.356 44.807 45.100 0.105 0.000 0.658 17 G HN 0.225 nan 8.290 nan 0.000 0.513 18 L N 0.721 122.027 121.223 0.139 0.000 2.453 18 L HA 0.442 4.795 4.340 0.021 0.000 0.272 18 L C 1.454 178.394 176.870 0.117 0.000 1.182 18 L CA 0.450 55.408 54.840 0.196 0.000 0.858 18 L CB 0.926 43.066 42.059 0.135 0.000 1.120 18 L HN 0.003 nan 8.230 nan 0.000 0.474 19 K N 1.965 122.470 120.400 0.175 0.000 2.374 19 K HA 0.258 4.591 4.320 0.021 0.000 0.202 19 K C -0.436 175.867 176.600 -0.496 0.000 1.040 19 K CA 0.032 56.263 56.287 -0.094 0.000 1.085 19 K CB 0.381 32.845 32.500 -0.061 0.000 0.873 19 K HN 0.620 nan 8.250 nan 0.000 0.539 20 H N -0.461 118.523 119.070 -0.143 0.000 3.012 20 H HA 0.332 4.900 4.556 0.020 0.000 0.367 20 H C -0.453 174.536 175.328 -0.564 0.000 1.211 20 H CA -0.950 54.809 56.048 -0.482 0.000 1.139 20 H CB 1.319 30.626 29.762 -0.758 0.000 1.838 20 H HN 0.051 nan 8.280 nan 0.000 0.550 21 H N 0.233 118.990 119.070 -0.522 0.000 2.928 21 H HA 0.498 5.067 4.556 0.020 0.000 0.371 21 H C -1.546 173.420 175.328 -0.603 0.000 1.186 21 H CA -0.968 54.802 56.048 -0.462 0.000 1.134 21 H CB 1.238 30.888 29.762 -0.186 0.000 1.824 21 H HN 0.362 nan 8.280 nan 0.000 0.554 22 F N 0.437 120.336 119.950 -0.085 0.000 2.458 22 F HA 0.716 5.256 4.527 0.020 0.000 0.330 22 F C 0.261 176.079 175.800 0.030 0.000 1.082 22 F CA -0.386 57.564 58.000 -0.083 0.000 0.995 22 F CB 2.166 41.147 39.000 -0.033 0.000 1.170 22 F HN 0.881 nan 8.300 nan 0.000 0.478 23 A N 1.249 124.196 122.820 0.213 0.000 2.594 23 A HA 0.819 5.151 4.320 0.021 0.000 0.295 23 A C -1.996 175.754 177.584 0.278 0.000 1.071 23 A CA -0.722 51.460 52.037 0.243 0.000 0.685 23 A CB 1.555 20.715 19.000 0.266 0.000 1.285 23 A HN 0.496 nan 8.150 nan 0.000 0.405 24 V N 1.397 121.433 119.914 0.205 0.000 2.483 24 V HA 0.653 4.786 4.120 0.021 0.000 0.297 24 V C 0.681 176.847 176.094 0.119 0.000 1.027 24 V CA -0.314 62.079 62.300 0.155 0.000 0.855 24 V CB 1.267 33.150 31.823 0.100 0.000 0.995 24 V HN 1.535 nan 8.190 nan 0.000 0.424 25 A N 3.530 126.397 122.820 0.080 0.000 2.498 25 A HA 0.757 5.089 4.320 0.021 0.000 0.239 25 A C 0.633 178.256 177.584 0.065 0.000 1.068 25 A CA 0.702 52.773 52.037 0.055 0.000 0.766 25 A CB 0.317 19.305 19.000 -0.020 0.000 1.003 25 A HN 1.415 nan 8.150 nan 0.000 0.497 26 G N 0.372 109.227 108.800 0.092 0.000 2.698 26 G HA2 0.463 4.436 3.960 0.021 0.000 0.293 26 G HA3 0.463 4.436 3.960 0.021 0.000 0.293 26 G C 0.012 174.983 174.900 0.118 0.000 1.437 26 G CA 0.230 45.405 45.100 0.125 0.000 0.852 26 G HN 0.669 nan 8.290 nan 0.000 0.499 27 D N -0.666 119.784 120.400 0.083 0.000 2.218 27 D HA -0.170 4.482 4.640 0.021 0.000 0.204 27 D C 1.155 177.452 176.300 -0.004 0.000 0.976 27 D CA 1.256 55.245 54.000 -0.017 0.000 0.853 27 D CB -0.164 40.566 40.800 -0.116 0.000 0.939 27 D HN 0.373 nan 8.370 nan 0.000 0.481 28 Y N 0.848 121.241 120.300 0.155 0.000 2.583 28 Y HA 0.034 4.599 4.550 0.025 0.000 0.293 28 Y C 1.443 177.390 175.900 0.078 0.000 1.157 28 Y CA 1.014 59.174 58.100 0.101 0.000 1.315 28 Y CB -0.355 38.172 38.460 0.110 0.000 1.021 28 Y HN 0.214 nan 8.280 nan 0.000 0.536 29 N N -1.422 117.403 118.700 0.208 0.000 2.143 29 N HA 0.034 4.786 4.740 0.021 0.000 0.222 29 N C 0.882 176.455 175.510 0.105 0.000 1.264 29 N CA 0.167 53.304 53.050 0.145 0.000 0.897 29 N CB -0.858 37.714 38.487 0.142 0.000 1.092 29 N HN 0.250 nan 8.380 nan 0.000 0.516 30 L N -0.014 121.260 121.223 0.085 0.000 2.012 30 L HA -0.076 4.276 4.340 0.021 0.000 0.210 30 L C 1.919 178.823 176.870 0.056 0.000 1.073 30 L CA 1.165 56.040 54.840 0.059 0.000 0.748 30 L CB -0.521 41.557 42.059 0.031 0.000 0.891 30 L HN 0.022 nan 8.230 nan 0.000 0.431 31 V N -0.098 119.847 119.914 0.052 0.000 2.427 31 V HA -0.259 3.873 4.120 0.021 0.000 0.248 31 V C 2.394 178.517 176.094 0.050 0.000 1.051 31 V CA 1.431 63.758 62.300 0.045 0.000 1.048 31 V CB -0.380 31.467 31.823 0.039 0.000 0.666 31 V HN 0.311 nan 8.190 nan 0.000 0.456 32 L N -0.124 121.133 121.223 0.058 0.000 2.012 32 L HA -0.157 4.195 4.340 0.021 0.000 0.210 32 L C 2.204 179.110 176.870 0.060 0.000 1.073 32 L CA 1.936 56.807 54.840 0.052 0.000 0.748 32 L CB -0.577 41.512 42.059 0.051 0.000 0.891 32 L HN 0.206 nan 8.230 nan 0.000 0.431 33 L N -0.721 120.554 121.223 0.086 0.000 2.083 33 L HA -0.227 4.126 4.340 0.021 0.000 0.209 33 L C 2.291 179.225 176.870 0.107 0.000 1.083 33 L CA 1.321 56.236 54.840 0.124 0.000 0.752 33 L CB -0.956 41.196 42.059 0.155 0.000 0.899 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 D N 0.072 120.517 120.400 0.075 0.000 2.123 34 D HA -0.188 4.464 4.640 0.021 0.000 0.196 34 D C 1.985 178.314 176.300 0.048 0.000 0.992 34 D CA 1.138 55.172 54.000 0.057 0.000 0.833 34 D CB -0.304 40.520 40.800 0.039 0.000 0.954 34 D HN 0.343 nan 8.370 nan 0.000 0.455 35 N N 0.274 118.999 118.700 0.043 0.000 2.142 35 N HA -0.066 4.686 4.740 0.021 0.000 0.186 35 N C 2.126 177.653 175.510 0.029 0.000 1.023 35 N CA 0.434 53.504 53.050 0.032 0.000 0.852 35 N CB -0.071 38.436 38.487 0.034 0.000 0.998 35 N HN 0.217 nan 8.380 nan 0.000 0.424 36 L N 1.137 122.377 121.223 0.029 0.000 2.079 36 L HA -0.128 4.224 4.340 0.021 0.000 0.210 36 L C 2.233 179.144 176.870 0.067 0.000 1.081 36 L CA 0.781 55.623 54.840 0.004 0.000 0.752 36 L CB -0.360 41.665 42.059 -0.057 0.000 0.896 36 L HN 0.151 nan 8.230 nan 0.000 0.433 37 L N -0.572 120.704 121.223 0.088 0.000 2.362 37 L HA -0.168 4.184 4.340 0.021 0.000 0.219 37 L C 2.305 179.197 176.870 0.037 0.000 1.134 37 L CA 0.580 55.467 54.840 0.077 0.000 0.807 37 L CB -0.202 41.904 42.059 0.079 0.000 0.927 37 L HN 0.304 nan 8.230 nan 0.000 0.447 38 L N -0.730 120.508 121.223 0.024 0.000 2.275 38 L HA -0.116 4.236 4.340 0.021 0.000 0.215 38 L C 1.140 178.006 176.870 -0.007 0.000 1.119 38 L CA 0.367 55.208 54.840 0.002 0.000 0.790 38 L CB -0.419 41.633 42.059 -0.011 0.000 0.919 38 L HN 0.283 nan 8.230 nan 0.000 0.443 39 N N 1.024 119.726 118.700 0.003 0.000 2.415 39 N HA 0.005 4.757 4.740 0.021 0.000 0.246 39 N C 0.511 176.016 175.510 -0.008 0.000 1.078 39 N CA 0.018 53.066 53.050 -0.003 0.000 0.942 39 N CB 0.954 39.443 38.487 0.003 0.000 1.140 39 N HN -0.038 nan 8.380 nan 0.000 0.501 40 K N 2.113 122.501 120.400 -0.019 0.000 2.525 40 K HA 0.090 4.423 4.320 0.021 0.000 0.192 40 K C 0.450 177.024 176.600 -0.044 0.000 1.029 40 K CA 0.176 56.446 56.287 -0.029 0.000 1.029 40 K CB 0.161 32.645 32.500 -0.027 0.000 0.814 40 K HN 0.518 nan 8.250 nan 0.000 0.503 41 N N 1.057 119.734 118.700 -0.039 0.000 2.461 41 N HA 0.018 4.770 4.740 0.021 0.000 0.188 41 N C 0.710 176.171 175.510 -0.081 0.000 1.134 41 N CA 0.279 53.298 53.050 -0.051 0.000 0.878 41 N CB 0.226 38.694 38.487 -0.032 0.000 0.972 41 N HN 0.382 nan 8.380 nan 0.000 0.456 42 M N -1.409 118.140 119.600 -0.085 0.000 2.575 42 M HA 0.492 4.985 4.480 0.021 0.000 0.284 42 M C -1.558 174.634 176.300 -0.180 0.000 1.253 42 M CA -0.791 54.419 55.300 -0.151 0.000 0.861 42 M CB 2.567 35.127 32.600 -0.066 0.000 1.733 42 M HN -0.299 nan 8.290 nan 0.000 0.462 43 E N 1.200 121.195 120.200 -0.341 0.000 2.214 43 E HA 0.341 4.704 4.350 0.021 0.000 0.274 43 E C -1.425 174.872 176.600 -0.505 0.000 0.977 43 E CA -0.766 55.439 56.400 -0.324 0.000 0.827 43 E CB 2.284 31.815 29.700 -0.281 0.000 1.130 43 E HN 0.611 nan 8.360 nan 0.000 0.394 44 Q N 2.055 121.526 119.800 -0.547 0.000 2.303 44 Q HA 0.318 4.670 4.340 0.021 0.000 0.257 44 Q C -1.426 174.006 176.000 -0.946 0.000 0.941 44 Q CA -0.527 54.735 55.803 -0.902 0.000 0.931 44 Q CB 1.071 29.476 28.738 -0.555 0.000 1.215 44 Q HN 0.273 nan 8.270 nan 0.000 0.437 45 V N 5.323 124.675 119.914 -0.936 0.000 2.398 45 V HA 0.330 4.462 4.120 0.021 0.000 0.286 45 V C -0.951 174.843 176.094 -0.500 0.000 1.026 45 V CA -0.705 61.190 62.300 -0.674 0.000 0.868 45 V CB 0.681 32.159 31.823 -0.574 0.000 0.982 45 V HN 0.660 nan 8.190 nan 0.000 0.443 46 Y N 2.501 122.842 120.300 0.068 0.000 2.352 46 Y HA 0.629 5.191 4.550 0.020 0.000 0.326 46 Y C 0.523 176.496 175.900 0.122 0.000 1.166 46 Y CA -0.773 57.377 58.100 0.084 0.000 1.182 46 Y CB 1.217 39.696 38.460 0.033 0.000 1.216 46 Y HN 0.563 nan 8.280 nan 0.000 0.474 47 C N 0.221 119.678 119.300 0.260 0.000 2.719 47 C HA 0.338 4.810 4.460 0.021 0.000 0.327 47 C C 1.455 176.484 174.990 0.065 0.000 1.238 47 C CA -0.746 58.354 59.018 0.137 0.000 1.727 47 C CB 1.495 29.332 27.740 0.160 0.000 2.256 47 C HN 1.103 nan 8.230 nan 0.000 0.489 48 C N 1.453 120.747 119.300 -0.009 0.000 2.466 48 C HA 0.019 4.491 4.460 0.021 0.000 0.278 48 C C 0.925 175.920 174.990 0.009 0.000 1.288 48 C CA 0.948 59.954 59.018 -0.020 0.000 1.722 48 C CB -1.590 26.111 27.740 -0.065 0.000 2.017 48 C HN 1.003 nan 8.230 nan 0.000 0.488 49 N N -0.970 117.741 118.700 0.019 0.000 2.825 49 N HA 0.227 4.979 4.740 0.021 0.000 0.253 49 N C -0.460 175.067 175.510 0.028 0.000 1.426 49 N CA -0.570 52.495 53.050 0.026 0.000 0.851 49 N CB 0.548 39.052 38.487 0.028 0.000 1.470 49 N HN -0.128 nan 8.380 nan 0.000 0.517 50 E N -0.364 119.845 120.200 0.015 0.000 2.158 50 E HA 0.065 4.427 4.350 0.021 0.000 0.191 50 E C 1.378 177.959 176.600 -0.032 0.000 0.982 50 E CA 0.483 56.882 56.400 -0.000 0.000 0.823 50 E CB -0.128 29.559 29.700 -0.022 0.000 0.766 50 E HN 0.517 nan 8.360 nan 0.000 0.468 51 L N 1.170 122.376 121.223 -0.029 0.000 2.017 51 L HA -0.180 4.173 4.340 0.021 0.000 0.208 51 L C 1.366 178.199 176.870 -0.063 0.000 1.073 51 L CA 1.786 56.576 54.840 -0.084 0.000 0.745 51 L CB -0.487 41.583 42.059 0.019 0.000 0.894 51 L HN 0.041 nan 8.230 nan 0.000 0.432 52 N N -1.025 117.703 118.700 0.047 0.000 2.166 52 N HA -0.214 4.538 4.740 0.021 0.000 0.186 52 N C 2.042 177.582 175.510 0.050 0.000 1.019 52 N CA 1.464 54.569 53.050 0.092 0.000 0.856 52 N CB -1.137 37.380 38.487 0.051 0.000 0.993 52 N HN 0.561 nan 8.380 nan 0.000 0.426 53 C N 0.518 119.833 119.300 0.026 0.000 2.413 53 C HA -0.009 4.464 4.460 0.021 0.000 0.276 53 C C 2.748 177.712 174.990 -0.044 0.000 1.236 53 C CA 1.354 60.392 59.018 0.033 0.000 1.735 53 C CB -1.298 26.490 27.740 0.080 0.000 2.031 53 C HN 0.517 nan 8.230 nan 0.000 0.474 54 G N -0.896 107.856 108.800 -0.080 0.000 2.418 54 G HA2 -0.151 3.822 3.960 0.021 0.000 0.217 54 G HA3 -0.151 3.822 3.960 0.021 0.000 0.217 54 G C 1.328 176.166 174.900 -0.103 0.000 1.158 54 G CA 0.804 45.824 45.100 -0.133 0.000 0.771 54 G HN 0.487 nan 8.290 nan 0.000 0.545 55 F N 1.771 121.714 119.950 -0.012 0.000 2.325 55 F HA 0.061 4.602 4.527 0.022 0.000 0.299 55 F C 2.974 178.708 175.800 -0.109 0.000 1.090 55 F CA 0.786 58.790 58.000 0.007 0.000 1.392 55 F CB -0.410 38.605 39.000 0.025 0.000 1.053 55 F HN 0.080 nan 8.300 nan 0.000 0.521 56 S N 0.083 115.751 115.700 -0.054 0.000 2.368 56 S HA -0.172 4.310 4.470 0.021 0.000 0.225 56 S C 2.424 176.627 174.600 -0.660 0.000 1.030 56 S CA 1.070 59.038 58.200 -0.386 0.000 0.999 56 S CB -0.680 62.184 63.200 -0.560 0.000 0.844 56 S HN 0.351 nan 8.310 nan 0.000 0.459 57 A N 1.558 124.046 122.820 -0.554 0.000 1.933 57 A HA -0.142 4.190 4.320 0.021 0.000 0.218 57 A C 2.105 179.720 177.584 0.053 0.000 1.175 57 A CA 1.423 53.323 52.037 -0.228 0.000 0.628 57 A CB -0.521 18.471 19.000 -0.013 0.000 0.814 57 A HN 0.442 nan 8.150 nan 0.000 0.444 58 E N -0.123 120.140 120.200 0.106 0.000 2.058 58 E HA -0.166 4.196 4.350 0.021 0.000 0.194 58 E C 2.171 178.926 176.600 0.259 0.000 0.997 58 E CA 1.398 57.940 56.400 0.236 0.000 0.801 58 E CB -0.490 29.456 29.700 0.411 0.000 0.746 58 E HN 0.505 nan 8.360 nan 0.000 0.450 59 G N -0.261 108.654 108.800 0.190 0.000 2.418 59 G HA2 -0.299 3.673 3.960 0.021 0.000 0.217 59 G HA3 -0.299 3.673 3.960 0.021 0.000 0.217 59 G C 1.538 176.570 174.900 0.221 0.000 1.158 59 G CA 0.870 46.083 45.100 0.188 0.000 0.771 59 G HN 0.373 nan 8.290 nan 0.000 0.545 60 Y N 1.877 122.187 120.300 0.018 0.000 2.224 60 Y HA -0.010 4.552 4.550 0.020 0.000 0.289 60 Y C 2.925 178.862 175.900 0.062 0.000 1.146 60 Y CA 1.398 59.521 58.100 0.039 0.000 1.182 60 Y CB -0.150 38.417 38.460 0.177 0.000 0.983 60 Y HN 0.250 nan 8.280 nan 0.000 0.524 61 A N 0.335 123.307 122.820 0.254 0.000 1.972 61 A HA -0.182 4.150 4.320 0.021 0.000 0.219 61 A C 2.215 179.858 177.584 0.098 0.000 1.169 61 A CA 1.625 53.763 52.037 0.167 0.000 0.635 61 A CB -0.532 18.572 19.000 0.174 0.000 0.810 61 A HN 0.535 nan 8.150 nan 0.000 0.446 62 R N -0.580 120.016 120.500 0.160 0.000 2.115 62 R HA -0.021 4.331 4.340 0.021 0.000 0.230 62 R C 2.316 178.688 176.300 0.121 0.000 1.111 62 R CA 1.142 57.365 56.100 0.205 0.000 0.976 62 R CB -0.326 30.190 30.300 0.360 0.000 0.870 62 R HN 0.509 nan 8.270 nan 0.000 0.445 63 A N 0.601 123.353 122.820 -0.114 0.000 1.935 63 A HA -0.013 4.319 4.320 0.021 0.000 0.214 63 A C 1.634 179.009 177.584 -0.349 0.000 1.178 63 A CA 0.950 52.702 52.037 -0.475 0.000 0.640 63 A CB 0.260 18.674 19.000 -0.976 0.000 0.825 63 A HN -0.006 nan 8.150 nan 0.000 0.447 64 K N -2.450 117.758 120.400 -0.320 0.000 2.412 64 K HA 0.262 4.595 4.320 0.021 0.000 0.202 64 K C 1.122 177.674 176.600 -0.080 0.000 1.102 64 K CA 0.831 56.967 56.287 -0.252 0.000 1.027 64 K CB 0.987 33.238 32.500 -0.414 0.000 0.931 64 K HN 0.675 nan 8.250 nan 0.000 0.557 65 G N 1.116 109.898 108.800 -0.030 0.000 2.254 65 G HA2 -0.209 3.763 3.960 0.021 0.000 0.225 65 G HA3 -0.209 3.763 3.960 0.021 0.000 0.225 65 G C 0.204 175.146 174.900 0.071 0.000 1.003 65 G CA 0.158 45.272 45.100 0.023 0.000 0.622 65 G HN 0.635 nan 8.290 nan 0.000 0.507 66 A N -1.142 121.747 122.820 0.115 0.000 2.599 66 A HA 1.145 5.478 4.320 0.021 0.000 0.290 66 A C -0.332 177.410 177.584 0.262 0.000 1.101 66 A CA 0.699 52.824 52.037 0.148 0.000 0.674 66 A CB 0.810 19.881 19.000 0.118 0.000 1.277 66 A HN 2.274 nan 8.150 nan 0.000 0.419 67 A N -0.998 121.958 122.820 0.228 0.000 2.586 67 A HA 1.028 5.361 4.320 0.021 0.000 0.290 67 A C -0.732 176.952 177.584 0.165 0.000 1.086 67 A CA 0.044 52.245 52.037 0.274 0.000 0.665 67 A CB 0.642 19.855 19.000 0.355 0.000 1.279 67 A HN 2.676 nan 8.150 nan 0.000 0.423 68 A N -0.542 122.378 122.820 0.166 0.000 2.486 68 A HA 0.974 5.306 4.320 0.021 0.000 0.300 68 A C -0.451 177.258 177.584 0.207 0.000 1.048 68 A CA 0.088 52.206 52.037 0.135 0.000 0.696 68 A CB 1.377 20.418 19.000 0.069 0.000 1.278 68 A HN 2.568 nan 8.150 nan 0.000 0.405 69 A N 0.983 123.899 122.820 0.160 0.000 2.393 69 A HA 0.747 5.079 4.320 0.021 0.000 0.306 69 A C -1.113 176.551 177.584 0.133 0.000 1.050 69 A CA -0.504 51.643 52.037 0.183 0.000 0.724 69 A CB 1.493 20.575 19.000 0.135 0.000 1.248 69 A HN 1.430 nan 8.150 nan 0.000 0.424 70 V N 2.738 122.746 119.914 0.156 0.000 2.487 70 V HA 0.676 4.808 4.120 0.021 0.000 0.298 70 V C 0.085 176.250 176.094 0.118 0.000 1.028 70 V CA -0.391 61.981 62.300 0.120 0.000 0.860 70 V CB 1.030 32.938 31.823 0.141 0.000 0.991 70 V HN 1.236 nan 8.190 nan 0.000 0.427 71 V N 1.398 121.365 119.914 0.088 0.000 3.158 71 V HA 0.790 4.923 4.120 0.021 0.000 0.311 71 V C -0.266 175.883 176.094 0.091 0.000 1.181 71 V CA -0.600 61.747 62.300 0.077 0.000 1.054 71 V CB 2.011 33.855 31.823 0.035 0.000 1.085 71 V HN 0.702 nan 8.190 nan 0.000 0.446 72 T N -0.136 114.473 114.554 0.092 0.000 2.927 72 T HA 0.494 4.856 4.350 0.021 0.000 0.281 72 T C -0.889 173.899 174.700 0.147 0.000 0.998 72 T CA -0.191 62.012 62.100 0.173 0.000 1.019 72 T CB 0.713 69.707 68.868 0.209 0.000 1.061 72 T HN 0.780 nan 8.240 nan 0.000 0.518 73 Y N 2.961 123.321 120.300 0.099 0.000 2.620 73 Y HA 0.254 4.815 4.550 0.018 0.000 0.330 73 Y C 1.603 177.493 175.900 -0.016 0.000 1.186 73 Y CA 1.727 59.800 58.100 -0.045 0.000 1.467 73 Y CB -0.056 38.191 38.460 -0.356 0.000 1.262 73 Y HN 0.968 nan 8.280 nan 0.000 0.550 74 S N 1.871 117.203 115.700 -0.613 0.000 3.686 74 S HA -0.330 4.152 4.470 0.021 0.000 0.247 74 S C 1.451 175.915 174.600 -0.226 0.000 1.674 74 S CA 2.663 60.608 58.200 -0.424 0.000 3.746 74 S CB -1.876 61.204 63.200 -0.200 0.000 0.692 74 S HN 1.364 nan 8.310 nan 0.000 0.466 75 V N 0.909 120.717 119.914 -0.178 0.000 2.490 75 V HA 0.246 4.379 4.120 0.021 0.000 0.250 75 V C 2.362 178.358 176.094 -0.164 0.000 1.061 75 V CA 2.549 64.742 62.300 -0.179 0.000 1.064 75 V CB -1.528 30.125 31.823 -0.282 0.000 0.670 75 V HN 0.857 nan 8.190 nan 0.000 0.461 76 G N -0.317 108.387 108.800 -0.161 0.000 2.437 76 G HA2 0.117 4.089 3.960 0.021 0.000 0.212 76 G HA3 0.117 4.089 3.960 0.021 0.000 0.212 76 G C 1.702 176.497 174.900 -0.175 0.000 1.174 76 G CA 0.799 45.830 45.100 -0.115 0.000 0.811 76 G HN 0.767 nan 8.290 nan 0.000 0.537 77 A N 0.688 123.352 122.820 -0.261 0.000 1.902 77 A HA 0.114 4.446 4.320 0.021 0.000 0.217 77 A C 2.411 179.493 177.584 -0.837 0.000 1.181 77 A CA 1.110 52.874 52.037 -0.455 0.000 0.623 77 A CB -0.457 18.273 19.000 -0.449 0.000 0.818 77 A HN 0.327 nan 8.150 nan 0.000 0.443 78 L N 0.414 121.233 121.223 -0.673 0.000 2.046 78 L HA -0.198 4.155 4.340 0.021 0.000 0.208 78 L C 3.053 179.772 176.870 -0.252 0.000 1.077 78 L CA 1.767 56.259 54.840 -0.579 0.000 0.747 78 L CB -0.540 41.375 42.059 -0.240 0.000 0.896 78 L HN 0.646 nan 8.230 nan 0.000 0.432 79 S N -0.122 115.482 115.700 -0.159 0.000 2.387 79 S HA -0.093 4.389 4.470 0.021 0.000 0.226 79 S C 2.156 176.726 174.600 -0.050 0.000 1.026 79 S CA 0.690 58.863 58.200 -0.046 0.000 0.972 79 S CB -0.394 62.792 63.200 -0.023 0.000 0.814 79 S HN 0.338 nan 8.310 nan 0.000 0.477 80 A N 1.228 123.985 122.820 -0.105 0.000 2.019 80 A HA 0.081 4.413 4.320 0.021 0.000 0.219 80 A C 1.814 179.439 177.584 0.069 0.000 1.164 80 A CA 1.137 53.134 52.037 -0.066 0.000 0.644 80 A CB -1.019 17.955 19.000 -0.044 0.000 0.805 80 A HN 0.487 nan 8.150 nan 0.000 0.449 81 F N 0.522 120.455 119.950 -0.029 0.000 2.202 81 F HA -0.157 4.386 4.527 0.026 0.000 0.301 81 F C 2.152 177.952 175.800 0.001 0.000 1.082 81 F CA 1.045 59.034 58.000 -0.018 0.000 1.313 81 F CB -0.857 38.143 39.000 -0.001 0.000 1.024 81 F HN 0.323 nan 8.300 nan 0.000 0.495 82 D N 0.060 120.599 120.400 0.231 0.000 2.097 82 D HA -0.132 4.521 4.640 0.021 0.000 0.195 82 D C 2.287 178.651 176.300 0.107 0.000 0.989 82 D CA 1.377 55.560 54.000 0.306 0.000 0.827 82 D CB -0.140 40.846 40.800 0.310 0.000 0.966 82 D HN 0.178 nan 8.370 nan 0.000 0.456 83 A N 0.694 123.329 122.820 -0.309 0.000 1.930 83 A HA -0.117 4.215 4.320 0.021 0.000 0.217 83 A C 2.278 179.689 177.584 -0.289 0.000 1.175 83 A CA 0.787 52.419 52.037 -0.675 0.000 0.627 83 A CB -0.440 17.970 19.000 -0.983 0.000 0.815 83 A HN 0.259 nan 8.150 nan 0.000 0.443 84 I N 0.007 120.488 120.570 -0.147 0.000 2.252 84 I HA -0.155 4.027 4.170 0.021 0.000 0.245 84 I C 2.700 178.681 176.117 -0.227 0.000 1.102 84 I CA 1.405 62.649 61.300 -0.094 0.000 1.385 84 I CB -1.939 36.081 38.000 0.034 0.000 1.064 84 I HN 0.346 nan 8.210 nan 0.000 0.414 85 G N 0.823 109.418 108.800 -0.342 0.000 2.469 85 G HA2 -0.240 3.732 3.960 0.021 0.000 0.219 85 G HA3 -0.240 3.732 3.960 0.021 0.000 0.219 85 G C 1.747 175.802 174.900 -1.408 0.000 1.150 85 G CA 0.993 45.659 45.100 -0.724 0.000 0.763 85 G HN 0.479 nan 8.290 nan 0.000 0.561 86 G N 1.014 108.883 108.800 -1.553 0.000 2.418 86 G HA2 0.046 4.018 3.960 0.021 0.000 0.217 86 G HA3 0.046 4.018 3.960 0.021 0.000 0.217 86 G C 2.057 176.695 174.900 -0.437 0.000 1.158 86 G CA 1.496 45.769 45.100 -1.378 0.000 0.771 86 G HN 0.672 nan 8.290 nan 0.000 0.545 87 A N -0.223 122.464 122.820 -0.223 0.000 1.933 87 A HA -0.035 4.297 4.320 0.021 0.000 0.218 87 A C 2.201 179.742 177.584 -0.072 0.000 1.175 87 A CA 1.677 53.676 52.037 -0.063 0.000 0.628 87 A CB -0.613 18.383 19.000 -0.007 0.000 0.814 87 A HN 0.452 nan 8.150 nan 0.000 0.444 88 Y N 0.490 120.656 120.300 -0.224 0.000 2.163 88 Y HA -0.063 4.506 4.550 0.032 0.000 0.288 88 Y C 2.694 178.518 175.900 -0.127 0.000 1.136 88 Y CA 1.181 59.184 58.100 -0.162 0.000 1.147 88 Y CB -0.529 37.822 38.460 -0.183 0.000 0.987 88 Y HN 0.306 nan 8.280 nan 0.000 0.509 89 A N -0.079 122.773 122.820 0.053 0.000 1.978 89 A HA -0.157 4.175 4.320 0.021 0.000 0.220 89 A C 1.783 179.387 177.584 0.034 0.000 1.170 89 A CA 1.957 54.056 52.037 0.103 0.000 0.636 89 A CB -0.406 18.715 19.000 0.201 0.000 0.810 89 A HN 0.524 nan 8.150 nan 0.000 0.448 90 E N -0.063 120.126 120.200 -0.018 0.000 2.476 90 E HA 0.050 4.412 4.350 0.021 0.000 0.196 90 E C -0.546 176.045 176.600 -0.016 0.000 1.029 90 E CA -0.202 56.194 56.400 -0.006 0.000 0.896 90 E CB -0.144 29.559 29.700 0.005 0.000 1.012 90 E HN 0.597 nan 8.360 nan 0.000 0.475 91 N N 0.769 119.422 118.700 -0.077 0.000 2.756 91 N HA -0.194 4.559 4.740 0.021 0.000 0.248 91 N C -0.760 174.714 175.510 -0.060 0.000 1.062 91 N CA 0.612 53.597 53.050 -0.108 0.000 0.696 91 N CB -1.556 36.883 38.487 -0.080 0.000 0.946 91 N HN 0.219 nan 8.380 nan 0.000 0.548 92 L N 0.375 121.572 121.223 -0.042 0.000 2.356 92 L HA 0.447 4.799 4.340 0.021 0.000 0.277 92 L C -2.132 174.738 176.870 -0.001 0.000 0.996 92 L CA -1.802 53.043 54.840 0.008 0.000 0.822 92 L CB 2.095 44.195 42.059 0.067 0.000 1.256 92 L HN -0.229 nan 8.230 nan 0.000 0.413 93 P HA 0.114 nan 4.420 nan 0.000 0.260 93 P C -0.673 176.653 177.300 0.043 0.000 1.651 93 P CA -0.053 63.050 63.100 0.006 0.000 1.139 93 P CB 0.358 32.058 31.700 0.000 0.000 1.756 94 V N 5.290 125.232 119.914 0.047 0.000 2.427 94 V HA 0.329 4.461 4.120 0.021 0.000 0.286 94 V C 0.590 176.719 176.094 0.058 0.000 1.034 94 V CA -0.614 61.729 62.300 0.071 0.000 0.893 94 V CB 1.617 33.485 31.823 0.076 0.000 0.982 94 V HN 0.292 nan 8.190 nan 0.000 0.452 95 I N 5.803 126.409 120.570 0.059 0.000 2.297 95 I HA 0.298 4.480 4.170 0.021 0.000 0.291 95 I C -0.390 175.759 176.117 0.053 0.000 1.033 95 I CA -0.387 60.938 61.300 0.041 0.000 1.253 95 I CB 1.261 39.269 38.000 0.014 0.000 1.396 95 I HN 0.402 nan 8.210 nan 0.000 0.476 96 L N 8.955 130.219 121.223 0.069 0.000 2.265 96 L HA 0.521 4.874 4.340 0.021 0.000 0.288 96 L C -0.651 176.210 176.870 -0.015 0.000 1.058 96 L CA 0.126 55.015 54.840 0.082 0.000 0.809 96 L CB 0.600 42.776 42.059 0.195 0.000 1.179 96 L HN 0.389 nan 8.230 nan 0.000 0.429 97 I N 4.312 124.865 120.570 -0.028 0.000 2.362 97 I HA 0.399 4.581 4.170 0.021 0.000 0.289 97 I C 0.026 176.105 176.117 -0.063 0.000 0.994 97 I CA -0.001 61.238 61.300 -0.101 0.000 1.158 97 I CB 1.777 39.739 38.000 -0.064 0.000 1.315 97 I HN 0.603 nan 8.210 nan 0.000 0.451 98 S N 3.998 119.622 115.700 -0.127 0.000 2.472 98 S HA 0.765 5.247 4.470 0.021 0.000 0.303 98 S C 0.202 174.816 174.600 0.024 0.000 1.099 98 S CA -0.612 57.585 58.200 -0.005 0.000 1.077 98 S CB 1.083 64.322 63.200 0.065 0.000 1.031 98 S HN 0.778 nan 8.310 nan 0.000 0.487 99 G N 2.064 110.921 108.800 0.095 0.000 2.636 99 G HA2 0.597 4.569 3.960 0.021 0.000 0.246 99 G HA3 0.597 4.569 3.960 0.021 0.000 0.246 99 G C -0.208 174.741 174.900 0.081 0.000 1.216 99 G CA 0.100 45.268 45.100 0.114 0.000 0.854 99 G HN 1.157 nan 8.290 nan 0.000 0.572 100 A N 1.173 123.954 122.820 -0.065 0.000 2.602 100 A HA 0.876 5.208 4.320 0.021 0.000 0.290 100 A C -2.941 174.316 177.584 -0.544 0.000 1.114 100 A CA -1.307 50.481 52.037 -0.414 0.000 0.683 100 A CB 1.137 20.027 19.000 -0.184 0.000 1.281 100 A HN 0.509 nan 8.150 nan 0.000 0.416 101 P HA 0.004 nan 4.420 nan 0.000 0.268 101 P C -0.334 176.855 177.300 -0.185 0.000 1.208 101 P CA -0.238 62.505 63.100 -0.595 0.000 0.777 101 P CB 0.327 31.477 31.700 -0.917 0.000 0.875 102 N N 2.918 121.584 118.700 -0.057 0.000 2.292 102 N HA -0.115 4.637 4.740 0.021 0.000 0.258 102 N C 1.032 176.536 175.510 -0.010 0.000 1.261 102 N CA 0.208 53.260 53.050 0.004 0.000 0.845 102 N CB 0.249 38.749 38.487 0.022 0.000 1.064 102 N HN 0.360 nan 8.380 nan 0.000 0.471 103 N N 3.681 122.430 118.700 0.083 0.000 2.520 103 N HA -0.136 4.616 4.740 0.021 0.000 0.185 103 N C 0.384 175.963 175.510 0.115 0.000 1.068 103 N CA 0.912 54.065 53.050 0.171 0.000 0.911 103 N CB -0.269 38.320 38.487 0.171 0.000 0.961 103 N HN 0.471 nan 8.380 nan 0.000 0.446 104 N N 0.550 119.277 118.700 0.045 0.000 2.494 104 N HA -0.057 4.695 4.740 0.021 0.000 0.182 104 N C 0.017 175.518 175.510 -0.015 0.000 1.076 104 N CA 0.595 53.662 53.050 0.029 0.000 0.908 104 N CB 0.030 38.547 38.487 0.049 0.000 0.967 104 N HN 0.350 nan 8.380 nan 0.000 0.449 105 D N -0.122 120.225 120.400 -0.089 0.000 2.340 105 D HA -0.003 4.649 4.640 0.021 0.000 0.220 105 D C 0.223 176.375 176.300 -0.247 0.000 1.039 105 D CA 0.353 54.271 54.000 -0.136 0.000 0.866 105 D CB 0.147 40.842 40.800 -0.176 0.000 0.913 105 D HN 0.300 nan 8.370 nan 0.000 0.523 106 H N 0.484 119.513 119.070 -0.069 0.000 2.582 106 H HA 0.332 4.900 4.556 0.019 0.000 0.345 106 H C 1.037 176.317 175.328 -0.079 0.000 1.104 106 H CA -0.045 55.973 56.048 -0.051 0.000 1.390 106 H CB 1.333 30.987 29.762 -0.180 0.000 1.461 106 H HN -0.046 nan 8.280 nan 0.000 0.551 107 A N 2.061 124.921 122.820 0.067 0.000 2.745 107 A HA -0.193 4.139 4.320 0.021 0.000 0.296 107 A C 1.205 178.745 177.584 -0.073 0.000 1.500 107 A CA 1.109 53.146 52.037 0.001 0.000 0.766 107 A CB -1.872 17.127 19.000 -0.002 0.000 1.030 107 A HN 0.874 nan 8.150 nan 0.000 0.489 108 A N -1.246 121.481 122.820 -0.156 0.000 2.551 108 A HA 0.602 4.934 4.320 0.021 0.000 0.252 108 A C 2.109 179.504 177.584 -0.314 0.000 1.199 108 A CA 1.297 53.121 52.037 -0.356 0.000 0.972 108 A CB -0.284 18.257 19.000 -0.764 0.000 1.153 108 A HN 2.616 nan 8.150 nan 0.000 0.559 109 G N 0.188 108.922 108.800 -0.110 0.000 2.221 109 G HA2 -0.265 3.707 3.960 0.021 0.000 0.265 109 G HA3 -0.265 3.707 3.960 0.021 0.000 0.265 109 G C -0.164 174.833 174.900 0.162 0.000 1.041 109 G CA 0.606 45.719 45.100 0.022 0.000 0.807 109 G HN 0.826 nan 8.290 nan 0.000 0.502 110 H N -1.103 118.023 119.070 0.094 0.000 2.467 110 H HA 0.470 5.038 4.556 0.021 0.000 0.326 110 H C -0.000 175.439 175.328 0.185 0.000 1.094 110 H CA -1.159 54.952 56.048 0.106 0.000 1.253 110 H CB 1.914 31.717 29.762 0.068 0.000 1.439 110 H HN 0.099 nan 8.280 nan 0.000 0.479 111 V N 6.023 126.098 119.914 0.268 0.000 2.432 111 V HA 0.172 4.304 4.120 0.021 0.000 0.275 111 V C 0.120 176.354 176.094 0.233 0.000 1.043 111 V CA -0.373 62.078 62.300 0.252 0.000 0.925 111 V CB 0.777 32.692 31.823 0.154 0.000 0.985 111 V HN 0.517 nan 8.190 nan 0.000 0.466 112 L N 4.616 126.018 121.223 0.299 0.000 2.333 112 L HA 0.590 4.943 4.340 0.021 0.000 0.269 112 L C 0.350 177.350 176.870 0.215 0.000 1.010 112 L CA -1.001 53.952 54.840 0.188 0.000 0.818 112 L CB 1.666 43.719 42.059 -0.010 0.000 1.306 112 L HN 0.761 nan 8.230 nan 0.000 0.430 113 H N 0.827 119.962 119.070 0.108 0.000 2.852 113 H HA 0.018 4.588 4.556 0.023 0.000 0.362 113 H C -0.066 175.395 175.328 0.221 0.000 1.122 113 H CA 0.210 56.290 56.048 0.055 0.000 1.419 113 H CB 0.472 30.130 29.762 -0.175 0.000 1.401 113 H HN 0.737 nan 8.280 nan 0.000 0.609 114 H N -1.594 117.614 119.070 0.231 0.000 3.641 114 H HA -0.174 4.394 4.556 0.020 0.000 0.193 114 H C 0.316 175.799 175.328 0.258 0.000 1.013 114 H CA 0.917 57.101 56.048 0.226 0.000 1.212 114 H CB -1.729 28.199 29.762 0.277 0.000 1.089 114 H HN 0.925 nan 8.280 nan 0.000 0.339 115 A N -0.022 123.039 122.820 0.401 0.000 2.468 115 A HA 0.702 5.034 4.320 0.021 0.000 0.277 115 A C 1.449 179.181 177.584 0.246 0.000 1.203 115 A CA -0.158 52.149 52.037 0.450 0.000 0.932 115 A CB 0.482 19.893 19.000 0.686 0.000 1.438 115 A HN 0.094 nan 8.150 nan 0.000 0.468 116 L N -0.175 121.123 121.223 0.125 0.000 2.478 116 L HA 0.214 4.566 4.340 0.021 0.000 0.223 116 L C 1.646 178.520 176.870 0.006 0.000 1.140 116 L CA 1.107 55.924 54.840 -0.040 0.000 0.842 116 L CB -0.192 41.708 42.059 -0.264 0.000 0.953 116 L HN 1.195 nan 8.230 nan 0.000 0.452 117 G N -0.306 108.536 108.800 0.071 0.000 2.179 117 G HA2 -0.212 3.760 3.960 0.021 0.000 0.220 117 G HA3 -0.212 3.760 3.960 0.021 0.000 0.220 117 G C 0.319 175.239 174.900 0.032 0.000 0.990 117 G CA -0.225 44.914 45.100 0.065 0.000 0.646 117 G HN 0.293 nan 8.290 nan 0.000 0.517 118 K N -0.497 119.891 120.400 -0.020 0.000 2.416 118 K HA 0.661 4.994 4.320 0.021 0.000 0.244 118 K C 1.435 177.961 176.600 -0.123 0.000 1.044 118 K CA 0.045 56.289 56.287 -0.072 0.000 0.972 118 K CB 0.708 33.133 32.500 -0.125 0.000 1.286 118 K HN 0.204 nan 8.250 nan 0.000 0.500 119 T N -2.331 112.128 114.554 -0.158 0.000 3.129 119 T HA 0.092 4.455 4.350 0.021 0.000 0.267 119 T C -0.383 174.114 174.700 -0.338 0.000 1.018 119 T CA -0.478 61.539 62.100 -0.138 0.000 0.903 119 T CB -0.374 68.500 68.868 0.011 0.000 1.067 119 T HN 0.553 nan 8.240 nan 0.000 0.549 120 D N 0.286 120.363 120.400 -0.538 0.000 2.340 120 D HA 0.343 4.995 4.640 0.021 0.000 0.240 120 D C -0.968 174.880 176.300 -0.753 0.000 1.001 120 D CA -1.320 52.421 54.000 -0.432 0.000 0.888 120 D CB 0.857 41.604 40.800 -0.089 0.000 1.310 120 D HN 0.189 nan 8.370 nan 0.000 0.474 121 Y N -0.543 119.859 120.300 0.170 0.000 2.685 121 Y HA 0.148 4.712 4.550 0.023 0.000 0.257 121 Y C 0.803 176.818 175.900 0.191 0.000 1.053 121 Y CA -0.613 57.590 58.100 0.171 0.000 1.106 121 Y CB 0.188 38.682 38.460 0.057 0.000 1.193 121 Y HN 0.612 nan 8.280 nan 0.000 0.602 122 H N -2.256 116.966 119.070 0.253 0.000 2.586 122 H HA 0.027 4.580 4.556 -0.004 0.000 0.273 122 H C 1.325 176.734 175.328 0.136 0.000 0.997 122 H CA 0.169 56.337 56.048 0.201 0.000 1.177 122 H CB -0.444 29.420 29.762 0.170 0.000 1.471 122 H HN 0.563 nan 8.280 nan 0.000 0.538 123 Y N 1.512 121.772 120.300 -0.067 0.000 2.224 123 Y HA -0.165 4.387 4.550 0.003 0.000 0.289 123 Y C 2.532 178.476 175.900 0.072 0.000 1.146 123 Y CA 1.403 59.490 58.100 -0.021 0.000 1.182 123 Y CB -0.540 37.875 38.460 -0.076 0.000 0.983 123 Y HN 0.202 nan 8.280 nan 0.000 0.524 124 Q N 0.527 120.089 119.800 -0.397 0.000 2.079 124 Q HA -0.159 4.193 4.340 0.021 0.000 0.200 124 Q C 2.228 178.193 176.000 -0.058 0.000 0.974 124 Q CA 1.585 57.281 55.803 -0.179 0.000 0.840 124 Q CB -0.202 28.296 28.738 -0.400 0.000 0.898 124 Q HN 0.594 nan 8.270 nan 0.000 0.430 125 L N 1.159 122.377 121.223 -0.010 0.000 2.046 125 L HA -0.182 4.170 4.340 0.021 0.000 0.208 125 L C 2.010 178.821 176.870 -0.099 0.000 1.077 125 L CA 1.878 56.677 54.840 -0.067 0.000 0.747 125 L CB -0.420 41.734 42.059 0.158 0.000 0.896 125 L HN 0.180 nan 8.230 nan 0.000 0.432 126 E N -0.459 119.759 120.200 0.030 0.000 2.110 126 E HA -0.229 4.133 4.350 0.021 0.000 0.193 126 E C 2.209 178.782 176.600 -0.046 0.000 0.988 126 E CA 1.789 58.209 56.400 0.034 0.000 0.804 126 E CB -0.385 29.400 29.700 0.142 0.000 0.745 126 E HN 0.600 nan 8.360 nan 0.000 0.458 127 M N 0.237 119.814 119.600 -0.038 0.000 2.086 127 M HA -0.117 4.376 4.480 0.021 0.000 0.261 127 M C 2.384 178.449 176.300 -0.391 0.000 1.067 127 M CA 1.625 56.865 55.300 -0.099 0.000 1.116 127 M CB -0.320 32.346 32.600 0.109 0.000 1.348 127 M HN 0.055 nan 8.290 nan 0.000 0.407 128 A N 0.399 122.862 122.820 -0.594 0.000 1.978 128 A HA -0.179 4.154 4.320 0.021 0.000 0.220 128 A C 2.034 179.321 177.584 -0.494 0.000 1.170 128 A CA 1.632 53.137 52.037 -0.888 0.000 0.636 128 A CB -0.590 17.684 19.000 -1.210 0.000 0.810 128 A HN 0.448 nan 8.150 nan 0.000 0.448 129 K N 0.019 120.233 120.400 -0.310 0.000 2.211 129 K HA -0.100 4.232 4.320 0.021 0.000 0.204 129 K C 1.240 177.728 176.600 -0.186 0.000 1.047 129 K CA 1.165 57.346 56.287 -0.177 0.000 0.935 129 K CB -0.185 32.256 32.500 -0.098 0.000 0.728 129 K HN 0.491 nan 8.250 nan 0.000 0.452 130 N N 1.086 119.647 118.700 -0.231 0.000 2.459 130 N HA -0.061 4.691 4.740 0.021 0.000 0.181 130 N C 1.365 176.688 175.510 -0.311 0.000 1.046 130 N CA 1.023 53.941 53.050 -0.219 0.000 0.904 130 N CB 0.292 38.675 38.487 -0.173 0.000 0.964 130 N HN 0.391 nan 8.380 nan 0.000 0.444 131 I N -2.610 117.740 120.570 -0.365 0.000 3.994 131 I HA 0.258 4.440 4.170 0.021 0.000 0.323 131 I C -0.326 175.604 176.117 -0.311 0.000 1.501 131 I CA -0.473 60.565 61.300 -0.437 0.000 1.112 131 I CB 0.591 38.374 38.000 -0.362 0.000 1.254 131 I HN -0.239 nan 8.210 nan 0.000 0.495 132 T N -2.857 111.589 114.554 -0.180 0.000 2.901 132 T HA 0.748 5.111 4.350 0.021 0.000 0.293 132 T C 0.622 175.425 174.700 0.172 0.000 1.084 132 T CA -0.092 62.050 62.100 0.070 0.000 1.008 132 T CB 2.422 71.304 68.868 0.024 0.000 1.170 132 T HN 0.019 nan 8.240 nan 0.000 0.509 133 A N 0.357 123.300 122.820 0.205 0.000 2.132 133 A HA 0.746 5.078 4.320 0.021 0.000 0.213 133 A C 1.099 178.723 177.584 0.067 0.000 1.154 133 A CA 0.592 52.713 52.037 0.140 0.000 0.753 133 A CB -0.568 18.463 19.000 0.051 0.000 0.826 133 A HN 1.631 nan 8.150 nan 0.000 0.469 134 A N -1.553 121.303 122.820 0.060 0.000 2.589 134 A HA 0.719 5.051 4.320 0.021 0.000 0.296 134 A C -0.831 176.819 177.584 0.111 0.000 1.062 134 A CA 0.155 52.237 52.037 0.074 0.000 0.686 134 A CB 0.661 19.649 19.000 -0.021 0.000 1.282 134 A HN 1.620 nan 8.150 nan 0.000 0.404 135 A N 1.718 124.626 122.820 0.147 0.000 2.456 135 A HA 0.751 5.083 4.320 0.021 0.000 0.288 135 A C -1.294 176.413 177.584 0.204 0.000 1.042 135 A CA -0.372 51.800 52.037 0.226 0.000 0.738 135 A CB 1.215 20.296 19.000 0.135 0.000 1.266 135 A HN 0.640 nan 8.150 nan 0.000 0.407 136 E N 0.804 121.125 120.200 0.201 0.000 2.292 136 E HA 0.644 5.007 4.350 0.021 0.000 0.272 136 E C -0.734 175.867 176.600 0.001 0.000 0.881 136 E CA -0.580 55.865 56.400 0.075 0.000 0.754 136 E CB 2.425 32.147 29.700 0.036 0.000 1.201 136 E HN 0.901 nan 8.360 nan 0.000 0.425 137 A N 3.431 126.191 122.820 -0.100 0.000 2.292 137 A HA 0.674 5.006 4.320 0.021 0.000 0.319 137 A C -0.231 177.039 177.584 -0.522 0.000 1.206 137 A CA -0.600 51.239 52.037 -0.331 0.000 0.835 137 A CB 0.290 19.020 19.000 -0.450 0.000 1.164 137 A HN 0.554 nan 8.150 nan 0.000 0.505 138 I N 2.764 123.046 120.570 -0.479 0.000 2.328 138 I HA 0.254 4.437 4.170 0.021 0.000 0.287 138 I C -0.455 175.452 176.117 -0.349 0.000 1.012 138 I CA -0.105 60.984 61.300 -0.352 0.000 1.195 138 I CB 0.970 38.855 38.000 -0.191 0.000 1.350 138 I HN 0.800 nan 8.210 nan 0.000 0.464 139 Y N 3.052 123.320 120.300 -0.054 0.000 2.498 139 Y HA 0.114 4.673 4.550 0.014 0.000 0.259 139 Y C 1.347 177.227 175.900 -0.033 0.000 1.086 139 Y CA -0.284 57.784 58.100 -0.054 0.000 1.287 139 Y CB 0.409 38.802 38.460 -0.111 0.000 1.146 139 Y HN 0.515 nan 8.280 nan 0.000 0.523 140 T N -3.730 110.874 114.554 0.084 0.000 2.900 140 T HA 0.359 4.722 4.350 0.021 0.000 0.295 140 T C -2.449 172.247 174.700 -0.007 0.000 1.044 140 T CA -2.399 59.725 62.100 0.041 0.000 0.995 140 T CB 2.691 71.580 68.868 0.035 0.000 1.072 140 T HN -0.351 nan 8.240 nan 0.000 0.473 141 P HA -0.013 nan 4.420 nan 0.000 0.217 141 P C 1.067 178.330 177.300 -0.061 0.000 1.150 141 P CA 0.983 64.063 63.100 -0.034 0.000 0.832 141 P CB 0.109 31.800 31.700 -0.013 0.000 0.787 142 E N -0.090 120.083 120.200 -0.045 0.000 2.204 142 E HA -0.166 4.196 4.350 0.021 0.000 0.195 142 E C 1.700 178.252 176.600 -0.080 0.000 0.990 142 E CA 1.010 57.377 56.400 -0.055 0.000 0.821 142 E CB -0.648 29.032 29.700 -0.033 0.000 0.750 142 E HN 0.456 nan 8.360 nan 0.000 0.477 143 E N -0.188 119.967 120.200 -0.075 0.000 2.435 143 E HA 0.064 4.427 4.350 0.021 0.000 0.195 143 E C 1.784 178.306 176.600 -0.130 0.000 1.029 143 E CA 0.394 56.742 56.400 -0.087 0.000 0.865 143 E CB 0.143 29.804 29.700 -0.064 0.000 0.833 143 E HN 0.256 nan 8.360 nan 0.000 0.510 144 A N 2.254 124.976 122.820 -0.163 0.000 1.855 144 A HA -0.083 4.250 4.320 0.021 0.000 0.215 144 A C -0.317 177.070 177.584 -0.328 0.000 1.191 144 A CA 1.006 52.915 52.037 -0.214 0.000 0.613 144 A CB -1.351 17.525 19.000 -0.207 0.000 0.829 144 A HN 0.104 nan 8.150 nan 0.000 0.442 145 P HA -0.154 nan 4.420 nan 0.000 0.215 145 P C 1.745 178.893 177.300 -0.254 0.000 1.153 145 P CA 2.100 64.757 63.100 -0.739 0.000 0.853 145 P CB -0.129 31.177 31.700 -0.657 0.000 0.788 146 A N -0.353 122.374 122.820 -0.155 0.000 1.902 146 A HA -0.213 4.119 4.320 0.021 0.000 0.217 146 A C 2.107 179.679 177.584 -0.019 0.000 1.181 146 A CA 1.794 53.794 52.037 -0.061 0.000 0.623 146 A CB -1.016 17.945 19.000 -0.065 0.000 0.818 146 A HN 0.139 nan 8.150 nan 0.000 0.443 147 K N -0.508 119.861 120.400 -0.051 0.000 2.062 147 K HA 0.053 4.385 4.320 0.021 0.000 0.205 147 K C 1.779 178.394 176.600 0.026 0.000 1.051 147 K CA 1.271 57.555 56.287 -0.006 0.000 0.941 147 K CB -0.291 32.175 32.500 -0.056 0.000 0.719 147 K HN 0.515 nan 8.250 nan 0.000 0.440 148 I N 1.513 122.074 120.570 -0.015 0.000 2.142 148 I HA -0.295 3.887 4.170 0.021 0.000 0.240 148 I C 1.642 177.794 176.117 0.059 0.000 1.078 148 I CA 1.272 62.588 61.300 0.028 0.000 1.343 148 I CB -0.304 37.742 38.000 0.077 0.000 1.046 148 I HN 0.136 nan 8.210 nan 0.000 0.405 149 D N -0.296 120.160 120.400 0.093 0.000 2.123 149 D HA -0.247 4.406 4.640 0.021 0.000 0.196 149 D C 1.976 178.297 176.300 0.035 0.000 0.992 149 D CA 1.535 55.575 54.000 0.067 0.000 0.833 149 D CB -0.487 40.364 40.800 0.086 0.000 0.954 149 D HN 0.431 nan 8.370 nan 0.000 0.455 150 H N 0.732 119.789 119.070 -0.021 0.000 2.290 150 H HA -0.118 4.448 4.556 0.017 0.000 0.298 150 H C 2.027 177.339 175.328 -0.027 0.000 1.087 150 H CA 2.687 58.720 56.048 -0.025 0.000 1.291 150 H CB -0.305 29.442 29.762 -0.024 0.000 1.369 150 H HN 0.066 nan 8.280 nan 0.000 0.492 151 V N -1.001 118.835 119.914 -0.130 0.000 2.427 151 V HA -0.129 4.003 4.120 0.021 0.000 0.248 151 V C 2.440 178.440 176.094 -0.157 0.000 1.051 151 V CA 1.887 64.081 62.300 -0.176 0.000 1.048 151 V CB -0.790 31.009 31.823 -0.040 0.000 0.666 151 V HN 0.465 nan 8.190 nan 0.000 0.456 152 I N -0.030 120.471 120.570 -0.115 0.000 2.202 152 I HA -0.179 4.004 4.170 0.021 0.000 0.242 152 I C 2.892 178.901 176.117 -0.179 0.000 1.091 152 I CA 1.932 63.156 61.300 -0.127 0.000 1.368 152 I CB -0.448 37.486 38.000 -0.111 0.000 1.058 152 I HN 0.264 nan 8.210 nan 0.000 0.410 153 K N 0.229 120.520 120.400 -0.182 0.000 2.063 153 K HA -0.154 4.178 4.320 0.021 0.000 0.208 153 K C 2.115 178.607 176.600 -0.180 0.000 1.048 153 K CA 1.900 58.074 56.287 -0.188 0.000 0.928 153 K CB -0.245 32.175 32.500 -0.133 0.000 0.713 153 K HN 0.320 nan 8.250 nan 0.000 0.442 154 T N 0.938 115.355 114.554 -0.229 0.000 2.746 154 T HA -0.130 4.232 4.350 0.021 0.000 0.267 154 T C 1.936 176.552 174.700 -0.139 0.000 1.039 154 T CA 1.313 63.290 62.100 -0.206 0.000 1.142 154 T CB -0.208 68.472 68.868 -0.314 0.000 0.866 154 T HN 0.319 nan 8.240 nan 0.000 0.444 155 A N 1.348 124.089 122.820 -0.132 0.000 1.883 155 A HA -0.013 4.319 4.320 0.021 0.000 0.217 155 A C 2.301 179.832 177.584 -0.088 0.000 1.186 155 A CA 1.289 53.270 52.037 -0.093 0.000 0.624 155 A CB -0.869 18.088 19.000 -0.072 0.000 0.822 155 A HN 0.477 nan 8.150 nan 0.000 0.444 156 L N -1.372 119.783 121.223 -0.114 0.000 2.093 156 L HA -0.129 4.223 4.340 0.021 0.000 0.208 156 L C 2.813 179.648 176.870 -0.058 0.000 1.085 156 L CA 1.623 56.405 54.840 -0.095 0.000 0.755 156 L CB -0.452 41.484 42.059 -0.205 0.000 0.904 156 L HN 0.462 nan 8.230 nan 0.000 0.435 157 R N 0.144 120.602 120.500 -0.070 0.000 2.062 157 R HA -0.115 4.237 4.340 0.021 0.000 0.229 157 R C 1.997 178.277 176.300 -0.033 0.000 1.128 157 R CA 1.129 57.207 56.100 -0.037 0.000 0.960 157 R CB 0.122 30.402 30.300 -0.034 0.000 0.855 157 R HN 0.246 nan 8.270 nan 0.000 0.432 158 E N 0.792 120.957 120.200 -0.057 0.000 2.371 158 E HA -0.036 4.326 4.350 0.021 0.000 0.194 158 E C -0.075 176.467 176.600 -0.097 0.000 1.012 158 E CA 0.225 56.583 56.400 -0.070 0.000 0.860 158 E CB 0.298 29.948 29.700 -0.083 0.000 0.811 158 E HN 0.115 nan 8.360 nan 0.000 0.502 159 K N 1.162 121.511 120.400 -0.085 0.000 3.257 159 K HA -0.147 4.186 4.320 0.021 0.000 0.270 159 K C -0.322 176.189 176.600 -0.149 0.000 0.984 159 K CA 0.708 56.941 56.287 -0.090 0.000 0.739 159 K CB -1.199 31.255 32.500 -0.076 0.000 1.351 159 K HN 0.084 nan 8.250 nan 0.000 0.463 160 K N -0.583 119.725 120.400 -0.153 0.000 2.512 160 K HA 0.507 4.839 4.320 0.021 0.000 0.263 160 K C -2.588 173.960 176.600 -0.087 0.000 0.966 160 K CA -1.883 54.271 56.287 -0.222 0.000 0.851 160 K CB 2.361 34.655 32.500 -0.343 0.000 1.395 160 K HN -0.129 nan 8.250 nan 0.000 0.440 161 P HA 0.273 nan 4.420 nan 0.000 0.276 161 P C -0.415 176.921 177.300 0.060 0.000 1.252 161 P CA -0.459 62.660 63.100 0.032 0.000 0.802 161 P CB 0.927 32.660 31.700 0.054 0.000 1.035 162 V N -1.741 118.210 119.914 0.062 0.000 3.181 162 V HA 0.638 4.771 4.120 0.021 0.000 0.308 162 V C -1.606 174.573 176.094 0.142 0.000 1.214 162 V CA -1.104 61.245 62.300 0.080 0.000 1.053 162 V CB 2.055 33.891 31.823 0.021 0.000 1.069 162 V HN 0.576 nan 8.190 nan 0.000 0.441 163 Y N 1.337 121.644 120.300 0.012 0.000 2.425 163 Y HA 0.849 5.422 4.550 0.039 0.000 0.344 163 Y C -1.379 174.537 175.900 0.027 0.000 0.969 163 Y CA -0.978 57.142 58.100 0.035 0.000 1.052 163 Y CB 1.929 40.409 38.460 0.034 0.000 1.215 163 Y HN 0.850 nan 8.280 nan 0.000 0.451 164 L N 6.261 127.129 121.223 -0.591 0.000 2.410 164 L HA 0.469 4.821 4.340 0.021 0.000 0.270 164 L C -1.302 175.111 176.870 -0.762 0.000 0.983 164 L CA -0.811 53.725 54.840 -0.506 0.000 0.822 164 L CB 2.392 44.308 42.059 -0.238 0.000 1.285 164 L HN 0.755 nan 8.230 nan 0.000 0.409 165 E N 3.928 123.804 120.200 -0.539 0.000 2.227 165 E HA 0.719 5.082 4.350 0.021 0.000 0.268 165 E C -1.288 175.197 176.600 -0.192 0.000 0.907 165 E CA -0.810 55.407 56.400 -0.306 0.000 0.786 165 E CB 2.786 32.436 29.700 -0.083 0.000 1.191 165 E HN 0.436 nan 8.360 nan 0.000 0.411 166 I N 1.945 122.448 120.570 -0.112 0.000 2.468 166 I HA 0.372 4.554 4.170 0.021 0.000 0.285 166 I C -0.139 175.965 176.117 -0.022 0.000 1.039 166 I CA -1.143 60.109 61.300 -0.079 0.000 1.074 166 I CB 1.892 39.860 38.000 -0.055 0.000 1.228 166 I HN 0.768 nan 8.210 nan 0.000 0.436 167 A N 4.433 127.258 122.820 0.007 0.000 2.567 167 A HA -0.001 4.331 4.320 0.021 0.000 0.240 167 A C 1.471 179.088 177.584 0.055 0.000 1.053 167 A CA 0.036 52.111 52.037 0.063 0.000 0.755 167 A CB -0.004 19.087 19.000 0.152 0.000 0.978 167 A HN 1.119 nan 8.150 nan 0.000 0.507 168 C N 1.958 121.301 119.300 0.072 0.000 2.419 168 C HA -0.098 4.375 4.460 0.021 0.000 0.281 168 C C 1.759 176.794 174.990 0.074 0.000 1.336 168 C CA 0.895 59.974 59.018 0.102 0.000 1.770 168 C CB -1.331 26.521 27.740 0.187 0.000 1.929 168 C HN 0.905 nan 8.230 nan 0.000 0.509 169 N N 2.398 121.137 118.700 0.065 0.000 2.383 169 N HA 0.022 4.774 4.740 0.021 0.000 0.192 169 N C 1.122 176.658 175.510 0.043 0.000 1.141 169 N CA 0.893 53.974 53.050 0.051 0.000 0.851 169 N CB -0.725 37.790 38.487 0.047 0.000 0.976 169 N HN 0.863 nan 8.380 nan 0.000 0.465 170 I N -4.813 115.782 120.570 0.043 0.000 4.082 170 I HA 0.474 4.657 4.170 0.021 0.000 0.337 170 I C 1.684 177.816 176.117 0.025 0.000 1.352 170 I CA -0.367 60.952 61.300 0.032 0.000 1.097 170 I CB 0.220 38.238 38.000 0.030 0.000 1.048 170 I HN -0.057 nan 8.210 nan 0.000 0.393 171 A N 1.403 124.241 122.820 0.030 0.000 1.940 171 A HA -0.125 4.208 4.320 0.021 0.000 0.219 171 A C 2.225 179.829 177.584 0.032 0.000 1.176 171 A CA 2.221 54.276 52.037 0.030 0.000 0.631 171 A CB -0.645 18.377 19.000 0.036 0.000 0.814 171 A HN 0.504 nan 8.150 nan 0.000 0.446 172 S N -0.676 115.042 115.700 0.030 0.000 2.577 172 S HA 0.337 4.819 4.470 0.021 0.000 0.219 172 S C 0.466 175.082 174.600 0.027 0.000 0.962 172 S CA -0.248 57.969 58.200 0.028 0.000 0.921 172 S CB -0.184 63.029 63.200 0.023 0.000 0.789 172 S HN 0.505 nan 8.310 nan 0.000 0.497 173 M N 2.565 122.181 119.600 0.027 0.000 2.250 173 M HA 0.304 4.797 4.480 0.021 0.000 0.344 173 M C -2.599 173.720 176.300 0.031 0.000 1.150 173 M CA -2.080 53.234 55.300 0.025 0.000 1.147 173 M CB 0.219 32.831 32.600 0.020 0.000 1.498 173 M HN -0.197 nan 8.290 nan 0.000 0.461 174 P HA 0.121 nan 4.420 nan 0.000 0.269 174 P C -1.056 176.267 177.300 0.039 0.000 1.209 174 P CA -0.453 62.675 63.100 0.047 0.000 0.776 174 P CB 0.415 32.138 31.700 0.038 0.000 0.876 175 C N 0.010 119.349 119.300 0.064 0.000 3.335 175 C HA 0.887 5.359 4.460 0.021 0.000 0.356 175 C C 0.144 175.178 174.990 0.072 0.000 1.570 175 C CA -1.087 57.944 59.018 0.021 0.000 1.271 175 C CB 0.979 28.681 27.740 -0.063 0.000 1.873 175 C HN 0.645 nan 8.230 nan 0.000 0.439 176 A N 0.580 123.414 122.820 0.024 0.000 2.429 176 A HA 0.614 4.946 4.320 0.021 0.000 0.242 176 A C 0.553 178.243 177.584 0.177 0.000 1.088 176 A CA 0.501 52.584 52.037 0.077 0.000 0.784 176 A CB -0.479 18.541 19.000 0.034 0.000 1.038 176 A HN 2.376 nan 8.150 nan 0.000 0.501 177 A N 1.118 124.007 122.820 0.114 0.000 2.293 177 A HA 0.689 5.022 4.320 0.021 0.000 0.302 177 A C -2.458 175.032 177.584 -0.158 0.000 1.119 177 A CA -1.556 50.402 52.037 -0.132 0.000 0.823 177 A CB -0.261 18.721 19.000 -0.030 0.000 1.097 177 A HN 0.634 nan 8.150 nan 0.000 0.491 178 P HA 0.352 nan 4.420 nan 0.000 0.275 178 P C 0.517 177.658 177.300 -0.266 0.000 1.227 178 P CA 0.098 62.876 63.100 -0.535 0.000 0.781 178 P CB 0.982 32.126 31.700 -0.928 0.000 0.906 179 G N 3.053 111.771 108.800 -0.137 0.000 2.489 179 G HA2 0.379 4.351 3.960 0.021 0.000 0.271 179 G HA3 0.379 4.351 3.960 0.021 0.000 0.271 179 G C -2.366 172.484 174.900 -0.083 0.000 1.427 179 G CA -1.132 43.920 45.100 -0.080 0.000 1.057 179 G HN 0.333 nan 8.290 nan 0.000 0.532 180 P HA 0.248 nan 4.420 nan 0.000 0.269 180 P C 0.598 177.893 177.300 -0.010 0.000 1.209 180 P CA 0.360 63.447 63.100 -0.022 0.000 0.776 180 P CB 1.084 32.782 31.700 -0.004 0.000 0.876 181 A N 2.561 125.389 122.820 0.014 0.000 1.972 181 A HA -0.188 4.145 4.320 0.021 0.000 0.219 181 A C 2.106 179.786 177.584 0.159 0.000 1.169 181 A CA 2.100 54.181 52.037 0.073 0.000 0.635 181 A CB -1.662 17.404 19.000 0.111 0.000 0.810 181 A HN 0.621 nan 8.150 nan 0.000 0.446 182 S N 0.319 116.092 115.700 0.121 0.000 2.420 182 S HA -0.069 4.413 4.470 0.021 0.000 0.237 182 S C 1.961 176.642 174.600 0.135 0.000 1.023 182 S CA 1.295 59.583 58.200 0.147 0.000 0.991 182 S CB -0.691 62.547 63.200 0.064 0.000 0.792 182 S HN 0.937 nan 8.310 nan 0.000 0.488 183 A N 1.794 124.652 122.820 0.064 0.000 2.019 183 A HA 0.193 4.525 4.320 0.021 0.000 0.219 183 A C 2.199 179.775 177.584 -0.013 0.000 1.164 183 A CA 1.128 53.179 52.037 0.024 0.000 0.644 183 A CB -0.717 18.284 19.000 0.002 0.000 0.805 183 A HN 0.572 nan 8.150 nan 0.000 0.449 184 L N -2.417 118.766 121.223 -0.067 0.000 2.291 184 L HA -0.011 4.341 4.340 0.021 0.000 0.214 184 L C 1.549 178.171 176.870 -0.415 0.000 1.120 184 L CA 0.717 55.390 54.840 -0.278 0.000 0.799 184 L CB -0.277 41.514 42.059 -0.447 0.000 0.925 184 L HN 0.389 nan 8.230 nan 0.000 0.446 185 F N -1.199 118.734 119.950 -0.029 0.000 2.695 185 F HA 0.138 4.679 4.527 0.022 0.000 0.303 185 F C 1.031 176.812 175.800 -0.030 0.000 1.091 185 F CA -0.771 57.208 58.000 -0.034 0.000 1.300 185 F CB -0.264 38.713 39.000 -0.038 0.000 1.071 185 F HN -0.031 nan 8.300 nan 0.000 0.578 186 N N 1.807 120.567 118.700 0.100 0.000 2.411 186 N HA 0.027 4.779 4.740 0.021 0.000 0.265 186 N C -0.903 174.634 175.510 0.044 0.000 1.266 186 N CA 0.627 53.715 53.050 0.063 0.000 0.889 186 N CB 0.135 38.646 38.487 0.040 0.000 1.069 186 N HN 0.057 nan 8.380 nan 0.000 0.476 187 D N 1.195 121.624 120.400 0.049 0.000 2.570 187 D HA 0.233 4.885 4.640 0.021 0.000 0.244 187 D C -0.984 175.365 176.300 0.081 0.000 1.178 187 D CA -0.549 53.485 54.000 0.056 0.000 0.881 187 D CB 1.136 41.963 40.800 0.045 0.000 1.453 187 D HN 0.440 nan 8.370 nan 0.000 0.447 188 E N 0.357 120.627 120.200 0.117 0.000 2.437 188 E HA 0.402 4.765 4.350 0.021 0.000 0.263 188 E C -0.342 176.396 176.600 0.229 0.000 1.030 188 E CA -0.131 56.348 56.400 0.132 0.000 0.934 188 E CB 0.664 30.423 29.700 0.098 0.000 0.943 188 E HN 0.403 nan 8.360 nan 0.000 0.444 189 A N 2.619 125.529 122.820 0.149 0.000 2.257 189 A HA 0.303 4.636 4.320 0.021 0.000 0.289 189 A C 0.059 177.731 177.584 0.146 0.000 1.095 189 A CA -0.601 51.539 52.037 0.172 0.000 0.836 189 A CB 0.775 19.827 19.000 0.087 0.000 1.111 189 A HN 0.543 nan 8.150 nan 0.000 0.497 190 S N 0.259 116.059 115.700 0.166 0.000 2.568 190 S HA 0.133 4.615 4.470 0.021 0.000 0.282 190 S C 0.023 174.627 174.600 0.007 0.000 1.338 190 S CA -0.024 58.189 58.200 0.021 0.000 1.045 190 S CB 0.328 63.559 63.200 0.051 0.000 0.873 190 S HN 0.737 nan 8.310 nan 0.000 0.516 191 D N 1.112 121.499 120.400 -0.022 0.000 2.382 191 D HA 0.063 4.716 4.640 0.021 0.000 0.259 191 D C 1.040 177.343 176.300 0.004 0.000 1.224 191 D CA 0.029 54.028 54.000 -0.002 0.000 0.894 191 D CB 0.667 41.467 40.800 -0.000 0.000 1.127 191 D HN 0.533 nan 8.370 nan 0.000 0.487 192 E N 3.711 123.916 120.200 0.009 0.000 2.058 192 E HA -0.229 4.133 4.350 0.021 0.000 0.194 192 E C 1.797 178.398 176.600 0.001 0.000 0.997 192 E CA 1.897 58.301 56.400 0.006 0.000 0.801 192 E CB -0.292 29.413 29.700 0.008 0.000 0.746 192 E HN 0.580 nan 8.360 nan 0.000 0.450 193 A N -0.274 122.552 122.820 0.010 0.000 1.933 193 A HA -0.169 4.163 4.320 0.021 0.000 0.218 193 A C 2.418 180.011 177.584 0.015 0.000 1.175 193 A CA 1.981 54.027 52.037 0.016 0.000 0.628 193 A CB -0.651 18.367 19.000 0.030 0.000 0.814 193 A HN 0.299 nan 8.150 nan 0.000 0.444 194 S N -0.605 115.112 115.700 0.028 0.000 2.371 194 S HA -0.084 4.398 4.470 0.021 0.000 0.224 194 S C 1.848 176.378 174.600 -0.116 0.000 1.029 194 S CA 1.201 59.426 58.200 0.042 0.000 0.978 194 S CB -0.400 62.862 63.200 0.103 0.000 0.833 194 S HN 0.506 nan 8.310 nan 0.000 0.466 195 L N 3.036 124.218 121.223 -0.067 0.000 1.989 195 L HA -0.086 4.266 4.340 0.021 0.000 0.211 195 L C 1.686 178.497 176.870 -0.098 0.000 1.071 195 L CA 1.824 56.625 54.840 -0.065 0.000 0.749 195 L CB -1.041 41.011 42.059 -0.012 0.000 0.890 195 L HN 0.121 nan 8.230 nan 0.000 0.431 196 N N 0.253 118.907 118.700 -0.077 0.000 2.120 196 N HA -0.144 4.609 4.740 0.021 0.000 0.188 196 N C 1.825 177.262 175.510 -0.122 0.000 1.024 196 N CA 1.665 54.671 53.050 -0.074 0.000 0.852 196 N CB -0.561 37.903 38.487 -0.038 0.000 1.003 196 N HN 0.561 nan 8.380 nan 0.000 0.424 197 A N 0.917 123.634 122.820 -0.171 0.000 1.902 197 A HA 0.047 4.379 4.320 0.021 0.000 0.217 197 A C 2.363 179.612 177.584 -0.558 0.000 1.181 197 A CA 1.895 53.792 52.037 -0.233 0.000 0.623 197 A CB -0.829 18.128 19.000 -0.072 0.000 0.818 197 A HN 0.314 nan 8.150 nan 0.000 0.443 198 A N -0.611 121.647 122.820 -0.936 0.000 1.933 198 A HA 0.009 4.341 4.320 0.021 0.000 0.218 198 A C 2.225 179.684 177.584 -0.207 0.000 1.175 198 A CA 1.790 53.256 52.037 -0.952 0.000 0.628 198 A CB -0.845 17.699 19.000 -0.760 0.000 0.814 198 A HN 0.374 nan 8.150 nan 0.000 0.444 199 V N 0.260 120.116 119.914 -0.097 0.000 2.358 199 V HA -0.186 3.946 4.120 0.021 0.000 0.246 199 V C 2.534 178.604 176.094 -0.040 0.000 1.047 199 V CA 2.009 64.279 62.300 -0.050 0.000 1.035 199 V CB -0.681 31.082 31.823 -0.100 0.000 0.658 199 V HN 0.517 nan 8.190 nan 0.000 0.452 200 E N -0.097 120.070 120.200 -0.055 0.000 2.110 200 E HA -0.192 4.171 4.350 0.021 0.000 0.193 200 E C 2.240 178.858 176.600 0.030 0.000 0.988 200 E CA 0.957 57.351 56.400 -0.010 0.000 0.804 200 E CB -0.248 29.447 29.700 -0.010 0.000 0.745 200 E HN 0.591 nan 8.360 nan 0.000 0.458 201 E N 0.214 120.428 120.200 0.024 0.000 2.150 201 E HA -0.077 4.285 4.350 0.021 0.000 0.193 201 E C 2.044 178.730 176.600 0.144 0.000 0.985 201 E CA 0.857 57.321 56.400 0.106 0.000 0.814 201 E CB -0.261 29.542 29.700 0.170 0.000 0.752 201 E HN 0.232 nan 8.360 nan 0.000 0.466 202 T N 1.849 116.472 114.554 0.114 0.000 2.777 202 T HA -0.041 4.321 4.350 0.021 0.000 0.266 202 T C 2.150 176.958 174.700 0.181 0.000 1.040 202 T CA 0.616 62.815 62.100 0.165 0.000 1.141 202 T CB -0.167 68.792 68.868 0.152 0.000 0.868 202 T HN 0.089 nan 8.240 nan 0.000 0.444 203 L N 0.477 121.766 121.223 0.110 0.000 2.046 203 L HA -0.128 4.224 4.340 0.021 0.000 0.208 203 L C 2.629 179.561 176.870 0.103 0.000 1.077 203 L CA 1.464 56.360 54.840 0.093 0.000 0.747 203 L CB -0.495 41.595 42.059 0.052 0.000 0.896 203 L HN 0.229 nan 8.230 nan 0.000 0.432 204 K N -0.568 119.900 120.400 0.115 0.000 2.057 204 K HA -0.206 4.126 4.320 0.021 0.000 0.207 204 K C 2.031 178.716 176.600 0.141 0.000 1.049 204 K CA 1.509 57.862 56.287 0.111 0.000 0.931 204 K CB -0.274 32.295 32.500 0.115 0.000 0.714 204 K HN 0.067 nan 8.250 nan 0.000 0.440 205 F N 1.809 121.790 119.950 0.051 0.000 2.134 205 F HA -0.102 4.438 4.527 0.021 0.000 0.299 205 F C 1.705 177.533 175.800 0.045 0.000 1.097 205 F CA 1.227 59.258 58.000 0.051 0.000 1.264 205 F CB 0.039 39.078 39.000 0.065 0.000 1.001 205 F HN -0.038 nan 8.300 nan 0.000 0.479 206 I N -2.220 118.416 120.570 0.110 0.000 3.875 206 I HA 0.373 4.555 4.170 0.021 0.000 0.329 206 I C 1.857 177.968 176.117 -0.009 0.000 1.295 206 I CA 0.596 61.908 61.300 0.019 0.000 1.129 206 I CB -0.771 37.308 38.000 0.131 0.000 1.008 206 I HN 0.034 nan 8.210 nan 0.000 0.413 207 A N 2.470 125.286 122.820 -0.006 0.000 1.892 207 A HA -0.190 4.142 4.320 0.021 0.000 0.218 207 A C 1.331 178.898 177.584 -0.030 0.000 1.188 207 A CA 2.056 54.090 52.037 -0.006 0.000 0.631 207 A CB -0.710 18.291 19.000 0.003 0.000 0.822 207 A HN 0.596 nan 8.150 nan 0.000 0.447 208 N N -0.526 118.135 118.700 -0.065 0.000 2.467 208 N HA 0.253 5.006 4.740 0.021 0.000 0.278 208 N C -0.770 174.679 175.510 -0.101 0.000 1.306 208 N CA 0.001 53.010 53.050 -0.069 0.000 0.905 208 N CB 0.634 39.082 38.487 -0.064 0.000 1.236 208 N HN 0.347 nan 8.380 nan 0.000 0.509 209 R N -0.088 120.350 120.500 -0.104 0.000 2.487 209 R HA 0.148 4.500 4.340 0.021 0.000 0.288 209 R C -0.203 176.069 176.300 -0.048 0.000 1.394 209 R CA -0.317 55.719 56.100 -0.107 0.000 1.155 209 R CB 1.083 31.272 30.300 -0.185 0.000 1.156 209 R HN 0.029 nan 8.270 nan 0.000 0.553 210 D N 1.828 122.208 120.400 -0.034 0.000 2.183 210 D HA -0.073 4.580 4.640 0.021 0.000 0.203 210 D C -0.128 176.171 176.300 -0.001 0.000 0.969 210 D CA 1.135 55.128 54.000 -0.011 0.000 0.842 210 D CB 0.530 41.327 40.800 -0.005 0.000 0.957 210 D HN 0.145 nan 8.370 nan 0.000 0.484 211 K N 0.617 121.009 120.400 -0.013 0.000 2.150 211 K HA 0.238 4.570 4.320 0.021 0.000 0.261 211 K C -1.029 175.574 176.600 0.006 0.000 1.127 211 K CA -0.305 55.977 56.287 -0.008 0.000 0.989 211 K CB 1.505 33.974 32.500 -0.053 0.000 1.475 211 K HN -0.049 nan 8.250 nan 0.000 0.391 212 V N 2.323 122.251 119.914 0.023 0.000 2.370 212 V HA 0.427 4.559 4.120 0.021 0.000 0.279 212 V C 0.132 176.245 176.094 0.033 0.000 1.029 212 V CA -0.838 61.490 62.300 0.046 0.000 0.870 212 V CB 1.259 33.119 31.823 0.063 0.000 0.984 212 V HN 0.681 nan 8.190 nan 0.000 0.451 213 A N 4.784 127.631 122.820 0.045 0.000 2.340 213 A HA 0.888 5.220 4.320 0.021 0.000 0.331 213 A C -0.730 176.879 177.584 0.043 0.000 1.140 213 A CA -0.593 51.458 52.037 0.022 0.000 0.801 213 A CB 1.674 20.686 19.000 0.021 0.000 1.234 213 A HN 0.636 nan 8.150 nan 0.000 0.469 214 V N 2.171 122.085 119.914 -0.000 0.000 2.417 214 V HA 0.449 4.581 4.120 0.021 0.000 0.291 214 V C -0.761 175.320 176.094 -0.021 0.000 1.024 214 V CA -0.435 61.882 62.300 0.028 0.000 0.861 214 V CB 1.250 33.079 31.823 0.010 0.000 0.985 214 V HN 0.754 nan 8.190 nan 0.000 0.436 215 L N 6.416 127.655 121.223 0.026 0.000 2.294 215 L HA 0.591 4.943 4.340 0.021 0.000 0.283 215 L C -0.352 176.520 176.870 0.003 0.000 1.015 215 L CA 0.024 54.871 54.840 0.011 0.000 0.831 215 L CB 1.610 43.713 42.059 0.073 0.000 1.217 215 L HN 0.459 nan 8.230 nan 0.000 0.420 216 V N 5.319 125.216 119.914 -0.029 0.000 2.461 216 V HA 0.658 4.791 4.120 0.021 0.000 0.275 216 V C 0.927 177.012 176.094 -0.014 0.000 1.047 216 V CA 0.073 62.378 62.300 0.009 0.000 0.955 216 V CB 0.722 32.568 31.823 0.038 0.000 0.988 216 V HN 0.897 nan 8.190 nan 0.000 0.471 217 G N 2.493 111.290 108.800 -0.004 0.000 2.552 217 G HA2 0.452 4.424 3.960 0.021 0.000 0.324 217 G HA3 0.452 4.424 3.960 0.021 0.000 0.324 217 G C 0.770 175.683 174.900 0.022 0.000 1.217 217 G CA 0.157 45.211 45.100 -0.078 0.000 0.989 217 G HN 0.781 nan 8.290 nan 0.000 0.490 218 S N -1.299 114.366 115.700 -0.058 0.000 2.607 218 S HA 0.046 4.528 4.470 0.021 0.000 0.224 218 S C 1.227 175.950 174.600 0.205 0.000 0.969 218 S CA 0.404 58.634 58.200 0.050 0.000 0.927 218 S CB 0.026 63.149 63.200 -0.128 0.000 0.772 218 S HN 0.505 nan 8.310 nan 0.000 0.533 219 K N 0.228 120.680 120.400 0.087 0.000 2.397 219 K HA 0.339 4.671 4.320 0.021 0.000 0.202 219 K C 1.084 177.693 176.600 0.015 0.000 1.022 219 K CA -0.189 56.123 56.287 0.042 0.000 1.141 219 K CB 0.079 32.568 32.500 -0.018 0.000 0.857 219 K HN 0.192 nan 8.250 nan 0.000 0.514 220 L N 1.470 122.730 121.223 0.061 0.000 2.093 220 L HA -0.110 4.243 4.340 0.021 0.000 0.208 220 L C 2.349 179.112 176.870 -0.177 0.000 1.085 220 L CA 1.698 56.528 54.840 -0.016 0.000 0.755 220 L CB -0.197 41.910 42.059 0.081 0.000 0.904 220 L HN 0.098 nan 8.230 nan 0.000 0.435 221 R N -0.675 119.573 120.500 -0.421 0.000 2.075 221 R HA -0.105 4.247 4.340 0.021 0.000 0.232 221 R C 2.173 178.343 176.300 -0.217 0.000 1.126 221 R CA 1.226 57.052 56.100 -0.457 0.000 0.963 221 R CB -0.383 29.459 30.300 -0.764 0.000 0.858 221 R HN 0.421 nan 8.270 nan 0.000 0.435 222 A N 0.703 123.438 122.820 -0.142 0.000 1.978 222 A HA -0.103 4.229 4.320 0.021 0.000 0.220 222 A C 2.209 179.753 177.584 -0.067 0.000 1.170 222 A CA 1.690 53.678 52.037 -0.081 0.000 0.636 222 A CB -0.624 18.342 19.000 -0.057 0.000 0.810 222 A HN 0.539 nan 8.150 nan 0.000 0.448 223 A N -1.670 121.112 122.820 -0.063 0.000 2.208 223 A HA 0.401 4.733 4.320 0.021 0.000 0.209 223 A C 1.812 179.363 177.584 -0.054 0.000 1.161 223 A CA 1.164 53.179 52.037 -0.038 0.000 0.782 223 A CB -1.022 17.970 19.000 -0.014 0.000 0.816 223 A HN 1.896 nan 8.150 nan 0.000 0.477 224 G N -1.802 106.948 108.800 -0.083 0.000 2.249 224 G HA2 -0.036 3.937 3.960 0.021 0.000 0.273 224 G HA3 -0.036 3.937 3.960 0.021 0.000 0.273 224 G C 0.662 175.520 174.900 -0.069 0.000 1.036 224 G CA 0.471 45.519 45.100 -0.087 0.000 0.824 224 G HN 1.555 nan 8.290 nan 0.000 0.504 225 A N -1.026 121.759 122.820 -0.058 0.000 2.535 225 A HA 0.601 4.933 4.320 0.021 0.000 0.273 225 A C 1.488 179.072 177.584 0.000 0.000 1.267 225 A CA 1.056 53.083 52.037 -0.017 0.000 0.940 225 A CB 0.118 19.126 19.000 0.013 0.000 1.101 225 A HN 0.512 nan 8.150 nan 0.000 0.521 226 E N 0.211 120.387 120.200 -0.040 0.000 2.051 226 E HA -0.238 4.125 4.350 0.021 0.000 0.192 226 E C 1.790 178.390 176.600 0.000 0.000 0.991 226 E CA 1.506 57.896 56.400 -0.018 0.000 0.799 226 E CB -0.022 29.626 29.700 -0.087 0.000 0.748 226 E HN 0.805 nan 8.360 nan 0.000 0.449 227 E N 0.504 120.688 120.200 -0.026 0.000 2.072 227 E HA -0.177 4.185 4.350 0.021 0.000 0.191 227 E C 2.000 178.609 176.600 0.014 0.000 0.985 227 E CA 0.945 57.331 56.400 -0.025 0.000 0.801 227 E CB -0.052 29.626 29.700 -0.038 0.000 0.750 227 E HN 0.225 nan 8.360 nan 0.000 0.452 228 A N 1.089 123.925 122.820 0.028 0.000 1.972 228 A HA -0.070 4.262 4.320 0.021 0.000 0.219 228 A C 2.377 180.037 177.584 0.127 0.000 1.169 228 A CA 1.602 53.672 52.037 0.056 0.000 0.635 228 A CB -0.704 18.317 19.000 0.035 0.000 0.810 228 A HN 0.418 nan 8.150 nan 0.000 0.446 229 A N -0.477 122.438 122.820 0.157 0.000 1.933 229 A HA -0.014 4.318 4.320 0.021 0.000 0.218 229 A C 2.212 180.011 177.584 0.359 0.000 1.175 229 A CA 1.806 54.015 52.037 0.287 0.000 0.628 229 A CB -0.867 18.323 19.000 0.316 0.000 0.814 229 A HN 0.383 nan 8.150 nan 0.000 0.444 230 V N 0.151 120.192 119.914 0.210 0.000 2.343 230 V HA -0.274 3.858 4.120 0.021 0.000 0.247 230 V C 2.442 178.604 176.094 0.114 0.000 1.051 230 V CA 2.324 64.691 62.300 0.113 0.000 1.036 230 V CB -0.685 31.078 31.823 -0.099 0.000 0.654 230 V HN 0.544 nan 8.190 nan 0.000 0.451 231 K N -0.593 119.865 120.400 0.096 0.000 2.032 231 K HA -0.210 4.123 4.320 0.021 0.000 0.209 231 K C 2.132 178.797 176.600 0.107 0.000 1.048 231 K CA 1.975 58.309 56.287 0.079 0.000 0.927 231 K CB -0.408 32.132 32.500 0.066 0.000 0.712 231 K HN 0.443 nan 8.250 nan 0.000 0.441 232 F N 1.789 121.746 119.950 0.012 0.000 2.102 232 F HA -0.162 4.378 4.527 0.021 0.000 0.298 232 F C 2.168 177.956 175.800 -0.020 0.000 1.105 232 F CA 1.323 59.313 58.000 -0.016 0.000 1.239 232 F CB -0.559 38.427 39.000 -0.024 0.000 0.991 232 F HN -0.029 nan 8.300 nan 0.000 0.474 233 A N 0.039 122.749 122.820 -0.184 0.000 1.902 233 A HA -0.181 4.151 4.320 0.021 0.000 0.217 233 A C 1.968 179.284 177.584 -0.447 0.000 1.181 233 A CA 1.955 53.774 52.037 -0.362 0.000 0.623 233 A CB -1.025 18.016 19.000 0.069 0.000 0.818 233 A HN 0.447 nan 8.150 nan 0.000 0.443 234 D N -0.000 120.301 120.400 -0.165 0.000 2.144 234 D HA -0.013 4.640 4.640 0.021 0.000 0.200 234 D C 2.181 178.410 176.300 -0.119 0.000 0.978 234 D CA 1.449 55.409 54.000 -0.066 0.000 0.833 234 D CB -0.359 40.477 40.800 0.061 0.000 0.961 234 D HN 0.427 nan 8.370 nan 0.000 0.470 235 A N 0.388 123.119 122.820 -0.148 0.000 1.929 235 A HA -0.072 4.260 4.320 0.021 0.000 0.216 235 A C 2.131 179.597 177.584 -0.196 0.000 1.176 235 A CA 0.758 52.723 52.037 -0.119 0.000 0.628 235 A CB -0.522 18.446 19.000 -0.053 0.000 0.816 235 A HN 0.243 nan 8.150 nan 0.000 0.444 236 L N -0.797 120.185 121.223 -0.402 0.000 2.131 236 L HA 0.209 4.561 4.340 0.021 0.000 0.206 236 L C 1.710 178.409 176.870 -0.286 0.000 1.087 236 L CA 1.960 56.556 54.840 -0.406 0.000 0.767 236 L CB -0.472 41.136 42.059 -0.752 0.000 0.917 236 L HN 0.692 nan 8.230 nan 0.000 0.441 237 G N -1.252 107.313 108.800 -0.392 0.000 2.168 237 G HA2 -0.256 3.716 3.960 0.021 0.000 0.257 237 G HA3 -0.256 3.716 3.960 0.021 0.000 0.257 237 G C 0.668 175.493 174.900 -0.125 0.000 0.997 237 G CA 0.330 45.295 45.100 -0.226 0.000 0.708 237 G HN 0.865 nan 8.290 nan 0.000 0.520 238 G N -0.655 108.003 108.800 -0.237 0.000 2.543 238 G HA2 0.776 4.748 3.960 0.021 0.000 0.290 238 G HA3 0.776 4.748 3.960 0.021 0.000 0.290 238 G C 0.420 175.290 174.900 -0.050 0.000 1.310 238 G CA 0.220 45.262 45.100 -0.097 0.000 1.025 238 G HN 1.495 nan 8.290 nan 0.000 0.502 239 A N -1.125 121.681 122.820 -0.024 0.000 2.363 239 A HA 0.578 4.911 4.320 0.021 0.000 0.270 239 A C -0.364 177.143 177.584 -0.127 0.000 1.121 239 A CA -0.270 51.731 52.037 -0.060 0.000 0.800 239 A CB 0.806 19.765 19.000 -0.068 0.000 1.052 239 A HN 0.830 nan 8.150 nan 0.000 0.493 240 V N 1.560 121.365 119.914 -0.181 0.000 2.487 240 V HA 0.706 4.838 4.120 0.021 0.000 0.298 240 V C 0.342 176.257 176.094 -0.298 0.000 1.028 240 V CA -0.148 61.988 62.300 -0.273 0.000 0.860 240 V CB 1.182 32.697 31.823 -0.514 0.000 0.991 240 V HN 1.249 nan 8.190 nan 0.000 0.427 241 A N 3.097 125.772 122.820 -0.241 0.000 2.413 241 A HA 0.944 5.276 4.320 0.021 0.000 0.307 241 A C -0.006 177.521 177.584 -0.095 0.000 1.087 241 A CA -0.553 51.339 52.037 -0.240 0.000 0.750 241 A CB 1.832 20.710 19.000 -0.203 0.000 1.296 241 A HN 0.896 nan 8.150 nan 0.000 0.423 242 T N -0.010 114.531 114.554 -0.021 0.000 2.824 242 T HA 0.633 4.995 4.350 0.021 0.000 0.280 242 T C 0.282 174.906 174.700 -0.126 0.000 0.995 242 T CA -0.551 61.534 62.100 -0.025 0.000 1.009 242 T CB 0.578 69.471 68.868 0.041 0.000 0.955 242 T HN 0.549 nan 8.240 nan 0.000 0.452 243 M N 2.076 121.575 119.600 -0.169 0.000 2.232 243 M HA 0.326 4.818 4.480 0.021 0.000 0.321 243 M C 1.924 177.946 176.300 -0.464 0.000 1.101 243 M CA -0.496 54.636 55.300 -0.279 0.000 1.181 243 M CB 0.356 32.794 32.600 -0.271 0.000 1.432 243 M HN 0.949 nan 8.290 nan 0.000 0.457 244 A N 1.733 124.082 122.820 -0.786 0.000 1.892 244 A HA -0.146 4.186 4.320 0.021 0.000 0.218 244 A C 2.076 179.101 177.584 -0.931 0.000 1.188 244 A CA 2.320 53.694 52.037 -1.104 0.000 0.631 244 A CB -1.085 16.494 19.000 -2.369 0.000 0.822 244 A HN 0.953 nan 8.150 nan 0.000 0.447 245 A N -1.105 121.192 122.820 -0.872 0.000 2.209 245 A HA 0.429 4.761 4.320 0.021 0.000 0.212 245 A C 1.867 179.092 177.584 -0.597 0.000 1.158 245 A CA 1.269 52.879 52.037 -0.712 0.000 0.742 245 A CB -0.540 18.107 19.000 -0.589 0.000 0.790 245 A HN 1.077 nan 8.150 nan 0.000 0.472 246 A N -0.654 121.809 122.820 -0.595 0.000 2.379 246 A HA 0.349 4.681 4.320 0.021 0.000 0.236 246 A C 0.857 178.035 177.584 -0.677 0.000 1.272 246 A CA -0.159 51.405 52.037 -0.788 0.000 0.886 246 A CB -0.329 18.472 19.000 -0.333 0.000 0.962 246 A HN 0.263 nan 8.150 nan 0.000 0.504 247 K N 1.333 121.474 120.400 -0.432 0.000 2.491 247 K HA 0.138 4.470 4.320 0.021 0.000 0.279 247 K C 1.021 177.485 176.600 -0.227 0.000 1.026 247 K CA 1.296 57.453 56.287 -0.216 0.000 1.070 247 K CB -0.160 32.322 32.500 -0.030 0.000 0.887 247 K HN 1.073 nan 8.250 nan 0.000 0.481 248 S N 2.713 118.360 115.700 -0.089 0.000 2.765 248 S HA -0.147 4.335 4.470 0.021 0.000 0.266 248 S C 0.679 175.421 174.600 0.236 0.000 1.302 248 S CA 0.807 59.020 58.200 0.021 0.000 1.274 248 S CB -2.191 61.019 63.200 0.016 0.000 1.559 248 S HN 0.501 nan 8.310 nan 0.000 0.658 249 F N 0.955 120.896 119.950 -0.015 0.000 2.811 249 F HA 0.598 5.137 4.527 0.019 0.000 0.301 249 F C 0.748 176.596 175.800 0.081 0.000 1.151 249 F CA -0.616 57.394 58.000 0.017 0.000 1.412 249 F CB -0.268 38.746 39.000 0.024 0.000 1.113 249 F HN 0.499 nan 8.300 nan 0.000 0.579 250 F N 1.699 121.674 119.950 0.042 0.000 2.578 250 F HA 0.518 5.057 4.527 0.020 0.000 0.311 250 F C -2.594 173.078 175.800 -0.214 0.000 1.094 250 F CA -2.829 55.134 58.000 -0.063 0.000 0.923 250 F CB 1.745 40.716 39.000 -0.048 0.000 1.230 250 F HN -0.328 nan 8.300 nan 0.000 0.450 251 P HA 0.133 nan 4.420 nan 0.000 0.271 251 P C -0.485 176.599 177.300 -0.360 0.000 1.233 251 P CA 0.199 63.043 63.100 -0.427 0.000 0.764 251 P CB 0.950 32.383 31.700 -0.446 0.000 0.825 252 E N 1.917 121.925 120.200 -0.320 0.000 2.435 252 E HA -0.089 4.273 4.350 0.021 0.000 0.195 252 E C 0.833 177.445 176.600 0.019 0.000 1.029 252 E CA 0.659 56.878 56.400 -0.302 0.000 0.865 252 E CB 0.191 29.774 29.700 -0.194 0.000 0.833 252 E HN 0.630 nan 8.360 nan 0.000 0.510 253 E N 1.042 121.231 120.200 -0.019 0.000 2.489 253 E HA -0.001 4.361 4.350 0.021 0.000 0.193 253 E C 0.504 177.124 176.600 0.032 0.000 1.057 253 E CA -0.262 56.154 56.400 0.025 0.000 0.866 253 E CB 0.115 29.813 29.700 -0.003 0.000 0.916 253 E HN 0.099 nan 8.360 nan 0.000 0.500 254 N N 2.252 120.975 118.700 0.037 0.000 2.492 254 N HA -0.015 4.737 4.740 0.021 0.000 0.262 254 N C -1.613 173.971 175.510 0.123 0.000 1.202 254 N CA -1.070 52.027 53.050 0.079 0.000 0.926 254 N CB 1.115 39.672 38.487 0.118 0.000 1.078 254 N HN -0.098 nan 8.380 nan 0.000 0.454 255 P HA -0.053 nan 4.420 nan 0.000 0.237 255 P C 0.394 177.603 177.300 -0.152 0.000 1.178 255 P CA 1.048 64.086 63.100 -0.103 0.000 0.766 255 P CB 0.146 31.716 31.700 -0.217 0.000 0.876 256 H N -2.344 116.819 119.070 0.156 0.000 2.551 256 H HA 0.047 4.615 4.556 0.021 0.000 0.266 256 H C 0.297 175.674 175.328 0.082 0.000 0.964 256 H CA -0.115 55.995 56.048 0.104 0.000 1.180 256 H CB -0.378 29.451 29.762 0.113 0.000 1.408 256 H HN 0.164 nan 8.280 nan 0.000 0.563 257 Y N 2.530 122.920 120.300 0.150 0.000 2.436 257 Y HA 0.076 4.638 4.550 0.020 0.000 0.336 257 Y C 1.402 177.245 175.900 -0.094 0.000 1.049 257 Y CA -0.508 57.623 58.100 0.051 0.000 1.294 257 Y CB 0.238 38.820 38.460 0.204 0.000 1.179 257 Y HN 0.086 nan 8.280 nan 0.000 0.520 258 I N 2.701 122.784 120.570 -0.811 0.000 4.018 258 I HA 0.639 4.821 4.170 0.021 0.000 0.337 258 I C 0.807 176.432 176.117 -0.820 0.000 1.327 258 I CA 0.429 61.191 61.300 -0.896 0.000 1.100 258 I CB -0.019 37.178 38.000 -1.338 0.000 1.025 258 I HN 0.776 nan 8.210 nan 0.000 0.396 259 G N 1.159 109.088 108.800 -1.453 0.000 2.352 259 G HA2 -0.115 3.857 3.960 0.021 0.000 0.324 259 G HA3 -0.115 3.857 3.960 0.021 0.000 0.324 259 G C -0.562 173.834 174.900 -0.839 0.000 1.249 259 G CA -0.367 44.052 45.100 -1.136 0.000 1.053 259 G HN 0.134 nan 8.290 nan 0.000 0.492 260 T N 0.752 114.750 114.554 -0.927 0.000 2.832 260 T HA 0.535 4.897 4.350 0.021 0.000 0.296 260 T C 0.486 175.131 174.700 -0.091 0.000 0.968 260 T CA 0.840 62.709 62.100 -0.384 0.000 1.107 260 T CB 1.341 70.062 68.868 -0.244 0.000 0.916 260 T HN 1.140 nan 8.240 nan 0.000 0.517 261 S N 3.238 118.915 115.700 -0.039 0.000 2.420 261 S HA 0.457 4.939 4.470 0.021 0.000 0.313 261 S C -1.186 173.530 174.600 0.192 0.000 1.079 261 S CA -0.657 57.589 58.200 0.077 0.000 1.104 261 S CB 0.084 63.307 63.200 0.039 0.000 0.969 261 S HN 0.766 nan 8.310 nan 0.000 0.471 262 W N 5.526 126.856 121.300 0.049 0.000 0.969 262 W HA 0.393 5.065 4.660 0.020 0.000 0.317 262 W C 0.546 177.134 176.519 0.115 0.000 0.875 262 W CA -0.369 57.016 57.345 0.067 0.000 1.411 262 W CB -0.060 29.424 29.460 0.039 0.000 1.457 262 W HN 1.117 nan 8.180 nan 0.000 0.491 263 G N 2.424 111.409 108.800 0.309 0.000 2.634 263 G HA2 -0.430 3.542 3.960 0.021 0.000 0.309 263 G HA3 -0.430 3.542 3.960 0.021 0.000 0.309 263 G C 1.120 176.100 174.900 0.134 0.000 1.265 263 G CA 1.152 46.365 45.100 0.189 0.000 0.998 263 G HN 0.596 nan 8.290 nan 0.000 0.551 264 E N 0.321 120.567 120.200 0.077 0.000 2.516 264 E HA 0.085 4.447 4.350 0.021 0.000 0.199 264 E C 1.816 178.439 176.600 0.038 0.000 1.069 264 E CA 1.484 57.915 56.400 0.052 0.000 0.876 264 E CB -0.171 29.543 29.700 0.024 0.000 0.843 264 E HN 1.281 nan 8.360 nan 0.000 0.530 265 V N -1.449 118.480 119.914 0.025 0.000 3.043 265 V HA 0.295 4.427 4.120 0.021 0.000 0.357 265 V C 0.228 176.434 176.094 0.186 0.000 1.372 265 V CA -0.797 61.518 62.300 0.025 0.000 1.214 265 V CB 0.123 31.855 31.823 -0.153 0.000 1.224 265 V HN 0.015 nan 8.190 nan 0.000 0.507 266 S N 0.441 116.274 115.700 0.223 0.000 2.600 266 S HA 0.516 4.998 4.470 0.021 0.000 0.265 266 S C -0.164 174.644 174.600 0.346 0.000 1.325 266 S CA -0.117 58.260 58.200 0.296 0.000 1.002 266 S CB 0.372 63.709 63.200 0.228 0.000 0.921 266 S HN 0.479 nan 8.310 nan 0.000 0.554 267 Y N 1.721 122.095 120.300 0.122 0.000 2.511 267 Y HA 0.189 4.751 4.550 0.021 0.000 0.347 267 Y C -1.918 174.055 175.900 0.121 0.000 1.257 267 Y CA -1.869 56.296 58.100 0.108 0.000 1.469 267 Y CB -0.753 37.755 38.460 0.080 0.000 1.353 267 Y HN 0.395 nan 8.280 nan 0.000 0.617 268 P HA 0.090 nan 4.420 nan 0.000 0.261 268 P C 0.638 178.072 177.300 0.223 0.000 1.183 268 P CA 1.829 65.016 63.100 0.145 0.000 0.761 268 P CB 0.314 32.052 31.700 0.063 0.000 0.785 269 G N 1.636 110.537 108.800 0.168 0.000 2.253 269 G HA2 -0.321 3.651 3.960 0.021 0.000 0.251 269 G HA3 -0.321 3.651 3.960 0.021 0.000 0.251 269 G C 1.023 176.147 174.900 0.373 0.000 0.998 269 G CA 0.300 45.515 45.100 0.192 0.000 0.621 269 G HN 0.401 nan 8.290 nan 0.000 0.524 270 V N 0.776 120.896 119.914 0.344 0.000 2.323 270 V HA -0.061 4.072 4.120 0.021 0.000 0.244 270 V C 2.435 178.645 176.094 0.194 0.000 1.041 270 V CA 2.771 65.214 62.300 0.238 0.000 1.025 270 V CB -0.299 31.602 31.823 0.131 0.000 0.656 270 V HN 0.599 nan 8.190 nan 0.000 0.451 271 E N 0.393 120.701 120.200 0.181 0.000 2.058 271 E HA -0.309 4.053 4.350 0.021 0.000 0.194 271 E C 2.306 179.002 176.600 0.159 0.000 0.997 271 E CA 1.780 58.272 56.400 0.153 0.000 0.801 271 E CB -0.088 29.693 29.700 0.136 0.000 0.746 271 E HN 0.536 nan 8.360 nan 0.000 0.450 272 K N -0.495 120.021 120.400 0.194 0.000 2.097 272 K HA -0.098 4.235 4.320 0.021 0.000 0.205 272 K C 1.994 178.786 176.600 0.321 0.000 1.050 272 K CA 1.653 58.083 56.287 0.238 0.000 0.938 272 K CB 0.037 32.689 32.500 0.254 0.000 0.718 272 K HN 0.072 nan 8.250 nan 0.000 0.442 273 T N 1.263 116.044 114.554 0.378 0.000 2.777 273 T HA -0.092 4.270 4.350 0.021 0.000 0.266 273 T C 1.724 176.509 174.700 0.142 0.000 1.040 273 T CA 1.089 63.416 62.100 0.379 0.000 1.141 273 T CB -0.016 69.114 68.868 0.436 0.000 0.868 273 T HN 0.155 nan 8.240 nan 0.000 0.444 274 M N 1.161 120.833 119.600 0.120 0.000 2.159 274 M HA 0.007 4.499 4.480 0.021 0.000 0.263 274 M C 2.204 178.529 176.300 0.041 0.000 1.063 274 M CA 1.376 56.718 55.300 0.069 0.000 1.110 274 M CB -0.960 31.687 32.600 0.078 0.000 1.374 274 M HN 0.196 nan 8.290 nan 0.000 0.411 275 K N 0.291 120.720 120.400 0.048 0.000 2.148 275 K HA -0.136 4.196 4.320 0.021 0.000 0.204 275 K C 1.496 178.071 176.600 -0.042 0.000 1.050 275 K CA 0.999 57.298 56.287 0.020 0.000 0.942 275 K CB 0.261 32.788 32.500 0.045 0.000 0.724 275 K HN 0.182 nan 8.250 nan 0.000 0.446 276 E N 0.343 120.471 120.200 -0.120 0.000 2.442 276 E HA 0.052 4.415 4.350 0.021 0.000 0.195 276 E C 0.188 176.644 176.600 -0.240 0.000 1.030 276 E CA 0.171 56.400 56.400 -0.286 0.000 0.869 276 E CB 0.226 29.471 29.700 -0.758 0.000 0.857 276 E HN 0.308 nan 8.360 nan 0.000 0.505 277 A N 1.804 124.545 122.820 -0.132 0.000 2.498 277 A HA 0.011 4.343 4.320 0.021 0.000 0.239 277 A C 0.652 178.208 177.584 -0.046 0.000 1.068 277 A CA -0.082 51.911 52.037 -0.073 0.000 0.766 277 A CB 0.332 19.327 19.000 -0.008 0.000 1.003 277 A HN -0.115 nan 8.150 nan 0.000 0.497 278 D N 0.547 120.923 120.400 -0.039 0.000 2.249 278 D HA 0.264 4.917 4.640 0.021 0.000 0.205 278 D C 0.588 176.897 176.300 0.015 0.000 0.962 278 D CA 1.750 55.729 54.000 -0.036 0.000 0.860 278 D CB 0.132 40.893 40.800 -0.064 0.000 0.955 278 D HN 0.705 nan 8.370 nan 0.000 0.505 279 A N 0.197 123.057 122.820 0.068 0.000 2.488 279 A HA 0.555 4.887 4.320 0.021 0.000 0.298 279 A C -1.203 176.475 177.584 0.157 0.000 1.044 279 A CA -0.564 51.587 52.037 0.190 0.000 0.693 279 A CB 1.931 21.084 19.000 0.256 0.000 1.272 279 A HN -0.105 nan 8.150 nan 0.000 0.402 280 V N 3.444 123.460 119.914 0.170 0.000 2.407 280 V HA 0.367 4.499 4.120 0.021 0.000 0.291 280 V C -0.412 175.767 176.094 0.142 0.000 1.018 280 V CA -0.164 62.214 62.300 0.130 0.000 0.842 280 V CB 1.360 33.246 31.823 0.104 0.000 0.996 280 V HN 0.729 nan 8.190 nan 0.000 0.426 281 I N 4.705 125.366 120.570 0.152 0.000 2.287 281 I HA 0.505 4.687 4.170 0.021 0.000 0.290 281 I C 0.705 176.899 176.117 0.129 0.000 1.069 281 I CA -0.185 61.207 61.300 0.153 0.000 1.237 281 I CB 1.166 39.301 38.000 0.224 0.000 1.418 281 I HN 0.660 nan 8.210 nan 0.000 0.481 282 A N 8.316 131.205 122.820 0.114 0.000 2.269 282 A HA 0.634 4.966 4.320 0.021 0.000 0.302 282 A C -0.247 177.375 177.584 0.062 0.000 1.266 282 A CA -0.430 51.674 52.037 0.111 0.000 0.894 282 A CB 0.221 19.338 19.000 0.196 0.000 1.147 282 A HN 0.737 nan 8.150 nan 0.000 0.537 283 L N 2.773 124.025 121.223 0.048 0.000 2.264 283 L HA 0.492 4.844 4.340 0.021 0.000 0.287 283 L C 1.017 177.891 176.870 0.005 0.000 1.039 283 L CA -0.070 54.793 54.840 0.039 0.000 0.829 283 L CB 0.906 43.010 42.059 0.076 0.000 1.211 283 L HN 1.072 nan 8.230 nan 0.000 0.427 284 A N 3.684 126.492 122.820 -0.019 0.000 2.610 284 A HA -0.124 4.208 4.320 0.021 0.000 0.299 284 A C -2.282 175.239 177.584 -0.104 0.000 1.487 284 A CA -0.240 51.771 52.037 -0.043 0.000 0.743 284 A CB -1.763 17.230 19.000 -0.012 0.000 1.070 284 A HN 0.491 nan 8.150 nan 0.000 0.439 285 P HA 0.538 nan 4.420 nan 0.000 0.279 285 P C -0.448 176.568 177.300 -0.473 0.000 1.252 285 P CA -0.353 62.481 63.100 -0.444 0.000 0.811 285 P CB 1.785 33.009 31.700 -0.793 0.000 1.035 286 V N 2.750 122.357 119.914 -0.511 0.000 2.376 286 V HA 0.270 4.402 4.120 0.021 0.000 0.287 286 V C -0.477 175.402 176.094 -0.359 0.000 1.015 286 V CA -0.316 61.785 62.300 -0.330 0.000 0.834 286 V CB 0.410 32.133 31.823 -0.167 0.000 1.001 286 V HN 0.318 nan 8.190 nan 0.000 0.428 287 F N 5.481 125.462 119.950 0.052 0.000 2.335 287 F HA 0.517 5.056 4.527 0.020 0.000 0.365 287 F C 0.606 176.481 175.800 0.125 0.000 1.122 287 F CA -0.719 57.334 58.000 0.088 0.000 1.151 287 F CB 0.638 39.724 39.000 0.142 0.000 1.282 287 F HN 0.682 nan 8.300 nan 0.000 0.513 288 N N 0.217 119.008 118.700 0.151 0.000 2.890 288 N HA 0.236 4.989 4.740 0.021 0.000 0.317 288 N C 0.488 175.722 175.510 -0.461 0.000 1.355 288 N CA -0.776 52.272 53.050 -0.004 0.000 0.803 288 N CB 0.317 38.802 38.487 -0.003 0.000 1.465 288 N HN 0.263 nan 8.380 nan 0.000 0.591 289 D N -1.368 118.608 120.400 -0.706 0.000 2.219 289 D HA -0.193 4.459 4.640 0.021 0.000 0.205 289 D C 0.902 177.040 176.300 -0.271 0.000 0.970 289 D CA 1.416 54.768 54.000 -1.079 0.000 0.851 289 D CB -0.371 40.007 40.800 -0.703 0.000 0.943 289 D HN 0.450 nan 8.370 nan 0.000 0.488 290 Y N 1.512 121.725 120.300 -0.145 0.000 2.269 290 Y HA 0.006 4.571 4.550 0.023 0.000 0.294 290 Y C 2.875 179.013 175.900 0.397 0.000 1.120 290 Y CA 0.604 58.844 58.100 0.233 0.000 1.159 290 Y CB -0.663 38.006 38.460 0.348 0.000 1.024 290 Y HN 0.132 nan 8.280 nan 0.000 0.532 291 S N -1.202 114.670 115.700 0.286 0.000 2.489 291 S HA -0.081 4.401 4.470 0.021 0.000 0.228 291 S C 1.559 176.341 174.600 0.303 0.000 0.995 291 S CA 1.105 59.407 58.200 0.170 0.000 0.934 291 S CB -0.940 62.230 63.200 -0.050 0.000 0.771 291 S HN 0.458 nan 8.310 nan 0.000 0.522 292 T N -1.788 112.894 114.554 0.212 0.000 3.163 292 T HA 0.241 4.603 4.350 0.021 0.000 0.252 292 T C 0.327 175.125 174.700 0.162 0.000 1.056 292 T CA 0.297 62.517 62.100 0.200 0.000 0.947 292 T CB -0.796 68.160 68.868 0.146 0.000 1.016 292 T HN 0.288 nan 8.240 nan 0.000 0.554 293 T N 1.859 116.551 114.554 0.230 0.000 3.580 293 T HA -0.063 4.299 4.350 0.021 0.000 0.402 293 T C 1.198 175.838 174.700 -0.101 0.000 0.765 293 T CA 0.839 62.987 62.100 0.080 0.000 2.064 293 T CB -2.192 66.734 68.868 0.097 0.000 1.724 293 T HN 1.733 nan 8.240 nan 0.000 0.719 294 G N 0.628 109.292 108.800 -0.227 0.000 2.273 294 G HA2 -0.285 3.687 3.960 0.021 0.000 0.280 294 G HA3 -0.285 3.687 3.960 0.021 0.000 0.280 294 G C 0.491 175.353 174.900 -0.063 0.000 1.047 294 G CA 0.678 45.622 45.100 -0.259 0.000 0.869 294 G HN 1.345 nan 8.290 nan 0.000 0.502 295 W N -3.022 118.321 121.300 0.072 0.000 3.160 295 W HA -0.325 4.346 4.660 0.018 0.000 0.299 295 W C 1.897 178.438 176.519 0.037 0.000 1.141 295 W CA 1.349 58.727 57.345 0.055 0.000 0.612 295 W CB -2.264 27.216 29.460 0.033 0.000 2.186 295 W HN 1.022 nan 8.180 nan 0.000 1.364 296 T N -3.859 110.809 114.554 0.189 0.000 3.065 296 T HA 0.050 4.412 4.350 0.021 0.000 0.252 296 T C 0.439 175.213 174.700 0.123 0.000 1.099 296 T CA 1.098 63.276 62.100 0.130 0.000 1.063 296 T CB 0.294 69.207 68.868 0.075 0.000 0.948 296 T HN 0.097 nan 8.240 nan 0.000 0.506 297 D N 0.798 121.287 120.400 0.148 0.000 2.443 297 D HA 0.373 5.025 4.640 0.021 0.000 0.281 297 D C -0.948 175.425 176.300 0.121 0.000 1.210 297 D CA -0.686 53.395 54.000 0.135 0.000 0.875 297 D CB -0.180 40.721 40.800 0.169 0.000 1.125 297 D HN 0.419 nan 8.370 nan 0.000 0.503 298 I N 2.524 123.135 120.570 0.069 0.000 2.404 298 I HA 0.395 4.577 4.170 0.021 0.000 0.293 298 I C -1.790 174.265 176.117 -0.104 0.000 0.992 298 I CA -2.089 59.191 61.300 -0.035 0.000 1.149 298 I CB 1.632 39.637 38.000 0.008 0.000 1.315 298 I HN 0.116 nan 8.210 nan 0.000 0.446 299 P HA 0.023 nan 4.420 nan 0.000 0.268 299 P C -0.664 176.569 177.300 -0.111 0.000 1.205 299 P CA -0.245 62.761 63.100 -0.158 0.000 0.771 299 P CB 0.366 31.924 31.700 -0.236 0.000 0.858 300 D N 3.876 124.251 120.400 -0.041 0.000 2.412 300 D HA 0.005 4.657 4.640 0.021 0.000 0.257 300 D C -1.469 174.823 176.300 -0.013 0.000 1.217 300 D CA -1.713 52.276 54.000 -0.019 0.000 0.897 300 D CB 0.492 41.297 40.800 0.008 0.000 1.132 300 D HN 0.130 nan 8.370 nan 0.000 0.493 301 P HA -0.134 nan 4.420 nan 0.000 0.221 301 P C 0.742 178.054 177.300 0.020 0.000 1.145 301 P CA 1.282 64.371 63.100 -0.019 0.000 0.795 301 P CB 0.211 31.896 31.700 -0.026 0.000 0.775 302 K N -0.316 120.112 120.400 0.046 0.000 2.217 302 K HA -0.023 4.309 4.320 0.021 0.000 0.202 302 K C 1.589 178.309 176.600 0.200 0.000 1.051 302 K CA 0.976 57.322 56.287 0.098 0.000 0.952 302 K CB -0.066 32.477 32.500 0.071 0.000 0.736 302 K HN 0.197 nan 8.250 nan 0.000 0.453 303 K N 0.321 120.820 120.400 0.166 0.000 2.358 303 K HA 0.114 4.447 4.320 0.021 0.000 0.197 303 K C -0.228 176.516 176.600 0.240 0.000 1.025 303 K CA -0.251 56.187 56.287 0.252 0.000 1.104 303 K CB 0.417 32.998 32.500 0.135 0.000 0.855 303 K HN -0.053 nan 8.250 nan 0.000 0.531 304 L N 1.774 123.052 121.223 0.092 0.000 2.290 304 L HA 0.186 4.538 4.340 0.021 0.000 0.284 304 L C -0.739 176.060 176.870 -0.118 0.000 1.078 304 L CA -0.338 54.513 54.840 0.018 0.000 0.815 304 L CB 1.306 43.367 42.059 0.003 0.000 1.162 304 L HN -0.246 nan 8.230 nan 0.000 0.435 305 V N 6.654 126.523 119.914 -0.074 0.000 2.347 305 V HA 0.308 4.440 4.120 0.021 0.000 0.280 305 V C -0.367 175.708 176.094 -0.033 0.000 1.021 305 V CA -0.578 61.648 62.300 -0.123 0.000 0.847 305 V CB 1.326 33.114 31.823 -0.058 0.000 0.990 305 V HN 0.552 nan 8.190 nan 0.000 0.444 306 L N 5.872 127.062 121.223 -0.055 0.000 2.272 306 L HA 0.722 5.074 4.340 0.021 0.000 0.284 306 L C 0.489 177.313 176.870 -0.076 0.000 1.045 306 L CA -0.290 54.543 54.840 -0.013 0.000 0.842 306 L CB 0.832 42.899 42.059 0.014 0.000 1.224 306 L HN 0.680 nan 8.230 nan 0.000 0.430 307 A N 5.441 128.214 122.820 -0.077 0.000 2.582 307 A HA 0.562 4.894 4.320 0.021 0.000 0.336 307 A C 0.134 177.662 177.584 -0.094 0.000 1.445 307 A CA -0.658 51.280 52.037 -0.165 0.000 0.997 307 A CB -0.194 18.722 19.000 -0.140 0.000 1.148 307 A HN 0.661 nan 8.150 nan 0.000 0.514 308 E N 2.513 122.656 120.200 -0.095 0.000 2.351 308 E HA 0.160 4.522 4.350 0.021 0.000 0.255 308 E C -1.724 174.847 176.600 -0.048 0.000 1.188 308 E CA -1.774 54.591 56.400 -0.057 0.000 0.940 308 E CB -0.055 29.617 29.700 -0.046 0.000 1.094 308 E HN 0.234 nan 8.360 nan 0.000 0.474 309 P HA -0.085 nan 4.420 nan 0.000 0.216 309 P C 0.657 177.972 177.300 0.025 0.000 1.150 309 P CA 1.615 64.717 63.100 0.004 0.000 0.837 309 P CB 0.246 31.947 31.700 0.002 0.000 0.786 310 R N -1.543 118.948 120.500 -0.016 0.000 2.572 310 R HA 0.286 4.639 4.340 0.021 0.000 0.370 310 R C 0.006 176.247 176.300 -0.098 0.000 1.005 310 R CA 0.102 56.168 56.100 -0.057 0.000 1.146 310 R CB 0.617 30.886 30.300 -0.051 0.000 1.390 310 R HN 0.190 nan 8.270 nan 0.000 0.553 311 S N -1.279 114.367 115.700 -0.090 0.000 2.565 311 S HA 0.573 5.056 4.470 0.021 0.000 0.269 311 S C -0.854 173.663 174.600 -0.138 0.000 1.153 311 S CA -0.792 57.354 58.200 -0.089 0.000 0.835 311 S CB 2.379 65.544 63.200 -0.059 0.000 1.122 311 S HN -0.134 nan 8.310 nan 0.000 0.462 312 V N 1.349 121.189 119.914 -0.124 0.000 2.588 312 V HA 0.648 4.780 4.120 0.021 0.000 0.304 312 V C -0.847 175.234 176.094 -0.022 0.000 1.042 312 V CA -0.681 61.499 62.300 -0.200 0.000 0.877 312 V CB 1.831 33.364 31.823 -0.484 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.026 124.902 119.914 -0.063 0.000 2.357 313 V HA 0.702 4.835 4.120 0.021 0.000 0.284 313 V C -0.432 175.620 176.094 -0.070 0.000 1.018 313 V CA -0.492 61.782 62.300 -0.044 0.000 0.841 313 V CB 1.669 33.453 31.823 -0.065 0.000 0.991 313 V HN 0.651 nan 8.190 nan 0.000 0.437 314 V N 5.094 124.995 119.914 -0.022 0.000 2.891 314 V HA 0.568 4.700 4.120 0.021 0.000 0.304 314 V C 0.188 176.235 176.094 -0.079 0.000 1.171 314 V CA -0.379 61.848 62.300 -0.122 0.000 0.943 314 V CB 1.952 33.743 31.823 -0.053 0.000 1.037 314 V HN 0.941 nan 8.190 nan 0.000 0.427 315 N N 4.086 122.634 118.700 -0.252 0.000 2.725 315 N HA -0.155 4.598 4.740 0.021 0.000 0.249 315 N C 0.896 176.416 175.510 0.017 0.000 1.103 315 N CA 2.038 55.080 53.050 -0.014 0.000 0.707 315 N CB -1.171 37.407 38.487 0.151 0.000 1.043 315 N HN 2.350 nan 8.380 nan 0.000 0.553 316 G N -1.583 107.191 108.800 -0.044 0.000 2.148 316 G HA2 -0.284 3.689 3.960 0.021 0.000 0.254 316 G HA3 -0.284 3.689 3.960 0.021 0.000 0.254 316 G C 0.090 174.939 174.900 -0.085 0.000 0.981 316 G CA 0.497 45.571 45.100 -0.043 0.000 0.670 316 G HN 0.558 nan 8.290 nan 0.000 0.528 317 I N -0.317 120.181 120.570 -0.120 0.000 2.509 317 I HA 0.478 4.660 4.170 0.021 0.000 0.293 317 I C 0.396 176.257 176.117 -0.427 0.000 1.020 317 I CA -1.079 60.040 61.300 -0.302 0.000 1.088 317 I CB 2.016 39.779 38.000 -0.395 0.000 1.267 317 I HN 0.079 nan 8.210 nan 0.000 0.430 318 R N 5.297 125.517 120.500 -0.467 0.000 2.265 318 R HA 0.488 4.840 4.340 0.021 0.000 0.319 318 R C -1.662 174.319 176.300 -0.533 0.000 1.006 318 R CA -0.347 55.538 56.100 -0.357 0.000 0.880 318 R CB 0.634 30.815 30.300 -0.198 0.000 1.077 318 R HN 0.419 nan 8.270 nan 0.000 0.454 319 F N 7.170 127.064 119.950 -0.093 0.000 2.307 319 F HA 0.362 4.901 4.527 0.020 0.000 0.369 319 F C -1.737 174.000 175.800 -0.105 0.000 1.076 319 F CA -2.246 55.699 58.000 -0.091 0.000 1.149 319 F CB 1.171 40.112 39.000 -0.098 0.000 1.410 319 F HN 0.389 nan 8.300 nan 0.000 0.481 320 P HA 0.079 nan 4.420 nan 0.000 0.273 320 P C 0.073 177.359 177.300 -0.024 0.000 1.250 320 P CA -0.054 63.036 63.100 -0.017 0.000 0.793 320 P CB 0.922 32.602 31.700 -0.034 0.000 1.011 321 S N -2.953 112.696 115.700 -0.085 0.000 3.698 321 S HA -0.087 4.396 4.470 0.021 0.000 0.338 321 S C -0.028 174.473 174.600 -0.165 0.000 1.089 321 S CA 0.561 58.677 58.200 -0.141 0.000 0.991 321 S CB -2.075 61.078 63.200 -0.079 0.000 0.909 321 S HN 0.409 nan 8.310 nan 0.000 0.485 322 V N 1.752 121.565 119.914 -0.169 0.000 2.380 322 V HA 0.311 4.443 4.120 0.021 0.000 0.286 322 V C 0.196 176.211 176.094 -0.131 0.000 1.015 322 V CA -0.732 61.490 62.300 -0.129 0.000 0.834 322 V CB 1.176 32.945 31.823 -0.090 0.000 1.009 322 V HN 0.521 nan 8.190 nan 0.000 0.428 323 H N 3.324 122.392 119.070 -0.003 0.000 2.803 323 H HA 0.121 4.689 4.556 0.020 0.000 0.330 323 H C 0.891 176.228 175.328 0.016 0.000 1.057 323 H CA -0.409 55.638 56.048 -0.002 0.000 1.458 323 H CB 1.406 31.169 29.762 0.002 0.000 1.470 323 H HN 0.575 nan 8.280 nan 0.000 0.560 324 L N 3.777 125.083 121.223 0.139 0.000 2.043 324 L HA -0.206 4.147 4.340 0.021 0.000 0.212 324 L C 2.265 179.209 176.870 0.123 0.000 1.075 324 L CA 1.829 56.734 54.840 0.107 0.000 0.752 324 L CB -0.498 41.595 42.059 0.058 0.000 0.891 324 L HN 0.624 nan 8.230 nan 0.000 0.432 325 K N -0.847 119.603 120.400 0.085 0.000 2.057 325 K HA -0.201 4.131 4.320 0.021 0.000 0.207 325 K C 1.649 178.278 176.600 0.049 0.000 1.049 325 K CA 1.817 58.130 56.287 0.044 0.000 0.931 325 K CB -0.175 32.324 32.500 -0.001 0.000 0.714 325 K HN 0.419 nan 8.250 nan 0.000 0.440 326 D N -0.309 120.142 120.400 0.084 0.000 2.117 326 D HA -0.164 4.488 4.640 0.021 0.000 0.198 326 D C 1.750 178.087 176.300 0.061 0.000 0.982 326 D CA 0.899 54.941 54.000 0.069 0.000 0.828 326 D CB -0.437 40.423 40.800 0.101 0.000 0.967 326 D HN 0.276 nan 8.370 nan 0.000 0.464 327 Y N 1.694 121.966 120.300 -0.046 0.000 2.128 327 Y HA -0.173 4.390 4.550 0.021 0.000 0.284 327 Y C 2.178 177.996 175.900 -0.137 0.000 1.154 327 Y CA 1.389 59.429 58.100 -0.100 0.000 1.149 327 Y CB -0.494 37.897 38.460 -0.115 0.000 0.976 327 Y HN -0.105 nan 8.280 nan 0.000 0.505 328 L N -0.920 120.201 121.223 -0.170 0.000 2.056 328 L HA -0.221 4.131 4.340 0.021 0.000 0.207 328 L C 2.341 179.110 176.870 -0.169 0.000 1.078 328 L CA 1.807 56.469 54.840 -0.298 0.000 0.749 328 L CB -0.895 41.111 42.059 -0.089 0.000 0.901 328 L HN 0.224 nan 8.230 nan 0.000 0.433 329 T N -0.986 113.522 114.554 -0.077 0.000 2.737 329 T HA -0.211 4.151 4.350 0.021 0.000 0.265 329 T C 2.021 176.688 174.700 -0.055 0.000 1.038 329 T CA 1.370 63.449 62.100 -0.035 0.000 1.144 329 T CB -0.150 68.709 68.868 -0.015 0.000 0.866 329 T HN 0.132 nan 8.240 nan 0.000 0.434 330 R N 0.817 121.262 120.500 -0.091 0.000 2.075 330 R HA 0.078 4.431 4.340 0.021 0.000 0.232 330 R C 2.173 178.397 176.300 -0.126 0.000 1.126 330 R CA 0.960 57.005 56.100 -0.091 0.000 0.963 330 R CB -0.966 29.284 30.300 -0.085 0.000 0.858 330 R HN 0.282 nan 8.270 nan 0.000 0.435 331 L N 0.246 121.317 121.223 -0.253 0.000 2.083 331 L HA 0.043 4.395 4.340 0.021 0.000 0.209 331 L C 2.050 178.912 176.870 -0.014 0.000 1.083 331 L CA 2.125 56.810 54.840 -0.258 0.000 0.752 331 L CB -0.869 40.795 42.059 -0.658 0.000 0.899 331 L HN 0.278 nan 8.230 nan 0.000 0.433 332 A N -1.281 121.571 122.820 0.054 0.000 1.972 332 A HA -0.247 4.085 4.320 0.021 0.000 0.219 332 A C 2.169 179.786 177.584 0.056 0.000 1.169 332 A CA 1.741 53.866 52.037 0.147 0.000 0.635 332 A CB -0.495 18.586 19.000 0.135 0.000 0.810 332 A HN 0.657 nan 8.150 nan 0.000 0.446 333 Q N -0.918 118.892 119.800 0.016 0.000 2.297 333 Q HA -0.041 4.311 4.340 0.021 0.000 0.204 333 Q C 1.493 177.496 176.000 0.004 0.000 0.962 333 Q CA 1.059 56.865 55.803 0.005 0.000 0.879 333 Q CB 0.072 28.806 28.738 -0.007 0.000 0.947 333 Q HN 0.451 nan 8.270 nan 0.000 0.462 334 K N -0.354 120.048 120.400 0.003 0.000 2.365 334 K HA 0.161 4.493 4.320 0.021 0.000 0.195 334 K C 0.445 177.055 176.600 0.018 0.000 1.079 334 K CA 0.039 56.328 56.287 0.003 0.000 0.979 334 K CB 0.510 33.002 32.500 -0.013 0.000 0.929 334 K HN 0.010 nan 8.250 nan 0.000 0.523 335 V N 3.093 123.030 119.914 0.039 0.000 2.811 335 V HA 0.043 4.175 4.120 0.021 0.000 0.302 335 V C 0.314 176.424 176.094 0.027 0.000 1.063 335 V CA -0.080 62.254 62.300 0.057 0.000 1.088 335 V CB 1.153 33.055 31.823 0.132 0.000 0.982 335 V HN 0.446 nan 8.190 nan 0.000 0.485 336 S N 5.306 121.019 115.700 0.022 0.000 2.730 336 S HA 0.575 5.058 4.470 0.021 0.000 0.284 336 S C -0.356 174.240 174.600 -0.008 0.000 1.153 336 S CA -0.794 57.410 58.200 0.007 0.000 0.995 336 S CB 1.145 64.352 63.200 0.011 0.000 1.058 336 S HN 0.675 nan 8.310 nan 0.000 0.552 337 K N 1.233 121.627 120.400 -0.010 0.000 2.416 337 K HA 0.207 4.539 4.320 0.021 0.000 0.283 337 K C -0.526 176.067 176.600 -0.011 0.000 1.037 337 K CA 0.515 56.790 56.287 -0.019 0.000 0.995 337 K CB 0.220 32.719 32.500 -0.001 0.000 0.938 337 K HN 0.524 nan 8.250 nan 0.000 0.475 338 K N 3.080 123.465 120.400 -0.026 0.000 2.646 338 K HA 0.097 4.430 4.320 0.021 0.000 0.210 338 K C -0.100 176.499 176.600 -0.003 0.000 1.020 338 K CA -0.239 56.043 56.287 -0.008 0.000 1.040 338 K CB 1.228 33.726 32.500 -0.004 0.000 1.253 338 K HN 0.732 nan 8.250 nan 0.000 0.532 339 T N -2.572 111.996 114.554 0.022 0.000 3.086 339 T HA 0.029 4.391 4.350 0.021 0.000 0.250 339 T C 1.773 176.516 174.700 0.072 0.000 1.074 339 T CA 0.440 62.570 62.100 0.050 0.000 0.988 339 T CB 0.300 69.206 68.868 0.063 0.000 0.988 339 T HN 0.464 nan 8.240 nan 0.000 0.530 340 G N 1.876 110.712 108.800 0.059 0.000 2.476 340 G HA2 -0.125 3.848 3.960 0.021 0.000 0.218 340 G HA3 -0.125 3.848 3.960 0.021 0.000 0.218 340 G C 1.785 176.759 174.900 0.124 0.000 1.164 340 G CA 0.850 45.996 45.100 0.077 0.000 0.768 340 G HN 0.720 nan 8.290 nan 0.000 0.560 341 A N -0.054 122.828 122.820 0.103 0.000 1.929 341 A HA 0.187 4.519 4.320 0.021 0.000 0.216 341 A C 2.341 180.067 177.584 0.237 0.000 1.176 341 A CA 1.561 53.688 52.037 0.151 0.000 0.628 341 A CB -0.352 18.696 19.000 0.080 0.000 0.816 341 A HN 0.408 nan 8.150 nan 0.000 0.444 342 L N 0.125 121.452 121.223 0.173 0.000 2.056 342 L HA -0.121 4.232 4.340 0.021 0.000 0.207 342 L C 1.564 178.577 176.870 0.239 0.000 1.078 342 L CA 2.249 57.208 54.840 0.199 0.000 0.749 342 L CB -0.619 41.537 42.059 0.161 0.000 0.901 342 L HN 0.320 nan 8.230 nan 0.000 0.433 343 D N -0.921 119.593 120.400 0.189 0.000 2.117 343 D HA -0.258 4.394 4.640 0.021 0.000 0.197 343 D C 2.030 178.434 176.300 0.173 0.000 0.987 343 D CA 1.559 55.652 54.000 0.155 0.000 0.829 343 D CB -0.368 40.508 40.800 0.126 0.000 0.961 343 D HN 0.398 nan 8.370 nan 0.000 0.460 344 F N 0.745 120.751 119.950 0.093 0.000 2.102 344 F HA -0.199 4.340 4.527 0.021 0.000 0.298 344 F C 2.141 178.002 175.800 0.102 0.000 1.105 344 F CA 1.025 59.074 58.000 0.081 0.000 1.239 344 F CB -0.472 38.576 39.000 0.080 0.000 0.991 344 F HN -0.107 nan 8.300 nan 0.000 0.474 345 F N 1.568 121.565 119.950 0.078 0.000 2.091 345 F HA -0.230 4.310 4.527 0.021 0.000 0.299 345 F C 2.266 178.001 175.800 -0.108 0.000 1.103 345 F CA 2.245 60.230 58.000 -0.026 0.000 1.228 345 F CB -0.649 38.389 39.000 0.062 0.000 0.984 345 F HN -0.112 nan 8.300 nan 0.000 0.477 346 K N 0.001 120.384 120.400 -0.029 0.000 2.147 346 K HA -0.158 4.175 4.320 0.021 0.000 0.205 346 K C 2.282 178.746 176.600 -0.226 0.000 1.049 346 K CA 1.537 57.743 56.287 -0.136 0.000 0.936 346 K CB -0.439 32.079 32.500 0.029 0.000 0.722 346 K HN 0.432 nan 8.250 nan 0.000 0.446 347 S N 0.919 116.483 115.700 -0.226 0.000 2.474 347 S HA -0.048 4.435 4.470 0.021 0.000 0.235 347 S C 1.845 176.255 174.600 -0.318 0.000 0.997 347 S CA 0.644 58.705 58.200 -0.233 0.000 0.949 347 S CB -0.356 62.723 63.200 -0.201 0.000 0.766 347 S HN 0.201 nan 8.310 nan 0.000 0.517 348 L N 0.886 121.838 121.223 -0.452 0.000 2.291 348 L HA 0.050 4.402 4.340 0.021 0.000 0.214 348 L C 0.515 177.203 176.870 -0.302 0.000 1.120 348 L CA 0.295 54.888 54.840 -0.412 0.000 0.799 348 L CB -0.899 40.871 42.059 -0.482 0.000 0.925 348 L HN 0.275 nan 8.230 nan 0.000 0.446 349 N N -0.127 118.386 118.700 -0.311 0.000 2.716 349 N HA -0.240 4.512 4.740 0.021 0.000 0.250 349 N C 0.948 176.334 175.510 -0.207 0.000 1.033 349 N CA 0.835 53.749 53.050 -0.226 0.000 0.727 349 N CB -0.753 37.645 38.487 -0.148 0.000 0.950 349 N HN 0.457 nan 8.380 nan 0.000 0.541 350 A N -0.263 122.388 122.820 -0.281 0.000 2.168 350 A HA 0.391 4.723 4.320 0.021 0.000 0.215 350 A C 1.506 179.019 177.584 -0.119 0.000 1.152 350 A CA 1.546 53.469 52.037 -0.189 0.000 0.716 350 A CB -0.218 18.661 19.000 -0.202 0.000 0.794 350 A HN 1.287 nan 8.150 nan 0.000 0.465 351 G N -0.677 108.048 108.800 -0.125 0.000 2.855 351 G HA2 -0.135 3.837 3.960 0.021 0.000 0.352 351 G HA3 -0.135 3.837 3.960 0.021 0.000 0.352 351 G C -0.510 174.390 174.900 -0.001 0.000 1.415 351 G CA -0.192 44.875 45.100 -0.054 0.000 0.871 351 G HN 0.415 nan 8.290 nan 0.000 0.543 352 E N -0.880 119.329 120.200 0.015 0.000 2.345 352 E HA 0.391 4.753 4.350 0.021 0.000 0.259 352 E C 0.676 177.264 176.600 -0.020 0.000 1.117 352 E CA -0.891 55.531 56.400 0.036 0.000 0.913 352 E CB 1.353 31.075 29.700 0.037 0.000 1.057 352 E HN 0.620 nan 8.360 nan 0.000 0.432 353 L N 1.859 123.032 121.223 -0.083 0.000 2.559 353 L HA -0.065 4.287 4.340 0.021 0.000 0.274 353 L C 0.497 177.303 176.870 -0.107 0.000 1.205 353 L CA 0.759 55.482 54.840 -0.196 0.000 0.907 353 L CB 0.076 41.857 42.059 -0.462 0.000 1.153 353 L HN 0.348 nan 8.230 nan 0.000 0.490 354 K N 5.870 126.218 120.400 -0.086 0.000 2.349 354 K HA 0.229 4.562 4.320 0.021 0.000 0.289 354 K C -0.773 175.798 176.600 -0.048 0.000 1.064 354 K CA -0.169 56.086 56.287 -0.052 0.000 0.947 354 K CB 0.333 32.809 32.500 -0.041 0.000 1.007 354 K HN 0.624 nan 8.250 nan 0.000 0.478 355 K N 2.397 122.777 120.400 -0.033 0.000 2.259 355 K HA 0.416 4.748 4.320 0.021 0.000 0.249 355 K C -0.761 175.830 176.600 -0.015 0.000 0.942 355 K CA -1.019 55.254 56.287 -0.024 0.000 0.816 355 K CB 1.969 34.458 32.500 -0.019 0.000 1.155 355 K HN 0.696 nan 8.250 nan 0.000 0.428 356 A N 1.437 124.249 122.820 -0.012 0.000 2.445 356 A HA 0.483 4.815 4.320 0.021 0.000 0.242 356 A C 0.001 177.582 177.584 -0.005 0.000 1.075 356 A CA -0.156 51.876 52.037 -0.008 0.000 0.777 356 A CB 0.220 19.216 19.000 -0.007 0.000 1.013 356 A HN 0.775 nan 8.150 nan 0.000 0.493 357 A N 2.885 125.703 122.820 -0.004 0.000 2.332 357 A HA 0.612 4.945 4.320 0.021 0.000 0.258 357 A C -2.188 175.396 177.584 0.001 0.000 1.087 357 A CA -1.345 50.691 52.037 -0.001 0.000 0.802 357 A CB -0.719 18.281 19.000 -0.001 0.000 1.042 357 A HN 0.678 nan 8.150 nan 0.000 0.489 358 P HA 0.231 nan 4.420 nan 0.000 0.262 358 P C -0.195 177.108 177.300 0.005 0.000 1.182 358 P CA 0.620 63.722 63.100 0.005 0.000 0.761 358 P CB 0.398 32.102 31.700 0.006 0.000 0.795 359 A N 2.804 125.628 122.820 0.007 0.000 2.304 359 A HA 0.242 4.574 4.320 0.021 0.000 0.271 359 A C 0.248 177.838 177.584 0.009 0.000 1.091 359 A CA -0.409 51.632 52.037 0.008 0.000 0.812 359 A CB 0.007 19.013 19.000 0.010 0.000 1.056 359 A HN 0.532 nan 8.150 nan 0.000 0.489 360 D N 1.098 121.503 120.400 0.008 0.000 2.434 360 D HA 0.160 4.813 4.640 0.021 0.000 0.252 360 D C -1.611 174.695 176.300 0.011 0.000 1.185 360 D CA -1.226 52.779 54.000 0.008 0.000 0.886 360 D CB 0.741 41.545 40.800 0.006 0.000 1.148 360 D HN 0.106 nan 8.370 nan 0.000 0.483 361 P HA -0.132 nan 4.420 nan 0.000 0.219 361 P C 0.858 178.167 177.300 0.015 0.000 1.146 361 P CA 1.155 64.264 63.100 0.016 0.000 0.808 361 P CB 0.097 31.806 31.700 0.015 0.000 0.779 362 S N -2.286 113.420 115.700 0.011 0.000 2.548 362 S HA 0.366 4.848 4.470 0.021 0.000 0.215 362 S C 1.053 175.657 174.600 0.007 0.000 0.976 362 S CA -0.224 57.980 58.200 0.008 0.000 0.908 362 S CB -0.554 62.648 63.200 0.004 0.000 0.781 362 S HN 0.098 nan 8.310 nan 0.000 0.519 363 A N 2.842 125.667 122.820 0.009 0.000 2.386 363 A HA 0.579 4.911 4.320 0.021 0.000 0.248 363 A C -2.529 175.063 177.584 0.013 0.000 1.082 363 A CA -1.503 50.540 52.037 0.009 0.000 0.789 363 A CB -0.536 18.469 19.000 0.009 0.000 1.025 363 A HN 0.233 nan 8.150 nan 0.000 0.490 364 P HA 0.107 nan 4.420 nan 0.000 0.264 364 P C -0.277 177.042 177.300 0.032 0.000 1.183 364 P CA -0.124 62.988 63.100 0.020 0.000 0.763 364 P CB 0.226 31.937 31.700 0.017 0.000 0.807 365 L N 5.541 126.793 121.223 0.049 0.000 2.490 365 L HA 0.179 4.532 4.340 0.021 0.000 0.274 365 L C -0.113 176.787 176.870 0.050 0.000 1.201 365 L CA 0.344 55.217 54.840 0.056 0.000 0.869 365 L CB 0.175 42.285 42.059 0.086 0.000 1.123 365 L HN 0.231 nan 8.230 nan 0.000 0.484 366 V N 1.984 121.919 119.914 0.036 0.000 3.074 366 V HA 0.533 4.665 4.120 0.021 0.000 0.314 366 V C 0.797 176.903 176.094 0.020 0.000 1.117 366 V CA -0.527 61.790 62.300 0.028 0.000 1.014 366 V CB 1.501 33.335 31.823 0.018 0.000 1.057 366 V HN 0.803 nan 8.190 nan 0.000 0.438 367 N N 1.942 120.652 118.700 0.016 0.000 2.061 367 N HA -0.178 4.574 4.740 0.021 0.000 0.193 367 N C 1.684 177.194 175.510 -0.000 0.000 1.030 367 N CA 2.649 55.704 53.050 0.009 0.000 0.856 367 N CB -0.285 38.208 38.487 0.010 0.000 1.023 367 N HN 1.012 nan 8.380 nan 0.000 0.424 368 A N -0.212 122.608 122.820 0.001 0.000 1.972 368 A HA -0.150 4.183 4.320 0.021 0.000 0.219 368 A C 2.123 179.701 177.584 -0.011 0.000 1.169 368 A CA 1.869 53.903 52.037 -0.004 0.000 0.635 368 A CB -0.705 18.293 19.000 -0.003 0.000 0.810 368 A HN 0.526 nan 8.150 nan 0.000 0.446 369 E N 0.272 120.468 120.200 -0.006 0.000 2.112 369 E HA -0.060 4.302 4.350 0.021 0.000 0.190 369 E C 1.660 178.246 176.600 -0.023 0.000 0.979 369 E CA 1.044 57.440 56.400 -0.007 0.000 0.814 369 E CB -0.378 29.327 29.700 0.007 0.000 0.762 369 E HN 0.637 nan 8.360 nan 0.000 0.460 370 I N 0.567 121.120 120.570 -0.029 0.000 2.142 370 I HA -0.269 3.913 4.170 0.021 0.000 0.240 370 I C 2.419 178.453 176.117 -0.139 0.000 1.078 370 I CA 1.174 62.429 61.300 -0.075 0.000 1.343 370 I CB -0.518 37.446 38.000 -0.059 0.000 1.046 370 I HN 0.204 nan 8.210 nan 0.000 0.405 371 A N 0.699 123.464 122.820 -0.092 0.000 1.940 371 A HA -0.265 4.068 4.320 0.021 0.000 0.219 371 A C 2.456 179.991 177.584 -0.081 0.000 1.176 371 A CA 1.875 53.859 52.037 -0.088 0.000 0.631 371 A CB -0.717 18.265 19.000 -0.030 0.000 0.814 371 A HN 0.370 nan 8.150 nan 0.000 0.446 372 R N -0.504 119.964 120.500 -0.055 0.000 2.073 372 R HA -0.175 4.177 4.340 0.021 0.000 0.234 372 R C 2.333 178.603 176.300 -0.050 0.000 1.134 372 R CA 1.895 57.972 56.100 -0.038 0.000 0.952 372 R CB -0.308 29.980 30.300 -0.020 0.000 0.850 372 R HN 0.701 nan 8.270 nan 0.000 0.433 373 Q N -0.372 119.388 119.800 -0.067 0.000 2.172 373 Q HA -0.083 4.269 4.340 0.021 0.000 0.200 373 Q C 2.159 178.093 176.000 -0.109 0.000 0.964 373 Q CA 1.354 57.122 55.803 -0.058 0.000 0.855 373 Q CB 0.210 28.933 28.738 -0.026 0.000 0.918 373 Q HN 0.225 nan 8.270 nan 0.000 0.444 374 V N 1.191 120.956 119.914 -0.247 0.000 2.358 374 V HA -0.255 3.877 4.120 0.021 0.000 0.246 374 V C 2.161 178.177 176.094 -0.129 0.000 1.047 374 V CA 1.998 64.102 62.300 -0.326 0.000 1.035 374 V CB -0.513 30.987 31.823 -0.538 0.000 0.658 374 V HN 0.403 nan 8.190 nan 0.000 0.452 375 E N 0.430 120.574 120.200 -0.092 0.000 2.118 375 E HA -0.240 4.122 4.350 0.021 0.000 0.195 375 E C 2.098 178.690 176.600 -0.013 0.000 0.992 375 E CA 1.352 57.731 56.400 -0.035 0.000 0.804 375 E CB -0.220 29.470 29.700 -0.016 0.000 0.741 375 E HN 0.586 nan 8.360 nan 0.000 0.458 376 A N 0.390 123.202 122.820 -0.013 0.000 2.172 376 A HA -0.044 4.289 4.320 0.021 0.000 0.216 376 A C 1.923 179.518 177.584 0.019 0.000 1.154 376 A CA 0.544 52.585 52.037 0.006 0.000 0.701 376 A CB -0.246 18.759 19.000 0.009 0.000 0.789 376 A HN 0.299 nan 8.150 nan 0.000 0.465 377 L N -0.328 120.908 121.223 0.022 0.000 2.558 377 L HA 0.163 4.515 4.340 0.021 0.000 0.225 377 L C 0.052 176.946 176.870 0.039 0.000 1.128 377 L CA -0.211 54.657 54.840 0.046 0.000 0.868 377 L CB -0.192 41.918 42.059 0.086 0.000 1.006 377 L HN 0.281 nan 8.230 nan 0.000 0.454 378 L N 1.023 122.260 121.223 0.023 0.000 2.410 378 L HA 0.147 4.499 4.340 0.021 0.000 0.273 378 L C 0.602 177.484 176.870 0.020 0.000 1.144 378 L CA 0.100 54.952 54.840 0.020 0.000 0.863 378 L CB 0.473 42.539 42.059 0.011 0.000 1.140 378 L HN 0.176 nan 8.230 nan 0.000 0.463 379 T N -0.297 114.269 114.554 0.020 0.000 2.888 379 T HA 0.435 4.798 4.350 0.021 0.000 0.288 379 T C -2.250 172.458 174.700 0.012 0.000 1.063 379 T CA -1.970 60.140 62.100 0.017 0.000 1.010 379 T CB 2.021 70.901 68.868 0.020 0.000 1.214 379 T HN 0.180 nan 8.240 nan 0.000 0.533 380 P HA 0.037 nan 4.420 nan 0.000 0.226 380 P C 0.664 177.969 177.300 0.007 0.000 1.146 380 P CA 0.846 63.947 63.100 0.001 0.000 0.773 380 P CB -0.034 31.664 31.700 -0.004 0.000 0.772 381 N N -1.677 117.033 118.700 0.015 0.000 2.238 381 N HA 0.039 4.791 4.740 0.021 0.000 0.222 381 N C -0.555 174.978 175.510 0.037 0.000 1.133 381 N CA 0.099 53.163 53.050 0.023 0.000 0.854 381 N CB 0.066 38.565 38.487 0.020 0.000 1.041 381 N HN -0.146 nan 8.380 nan 0.000 0.510 382 T N -0.451 114.123 114.554 0.034 0.000 2.895 382 T HA 0.453 4.815 4.350 0.021 0.000 0.283 382 T C -0.522 174.196 174.700 0.031 0.000 1.014 382 T CA -0.271 61.851 62.100 0.038 0.000 1.037 382 T CB 1.706 70.592 68.868 0.030 0.000 1.006 382 T HN -0.093 nan 8.240 nan 0.000 0.468 383 T N 2.160 116.728 114.554 0.023 0.000 2.841 383 T HA 0.506 4.868 4.350 0.021 0.000 0.285 383 T C -0.511 174.129 174.700 -0.100 0.000 0.991 383 T CA -0.502 61.564 62.100 -0.056 0.000 0.966 383 T CB 1.232 70.029 68.868 -0.117 0.000 0.962 383 T HN 0.328 nan 8.240 nan 0.000 0.438 384 V N 4.976 124.819 119.914 -0.120 0.000 2.394 384 V HA 0.430 4.563 4.120 0.021 0.000 0.282 384 V C -0.151 175.844 176.094 -0.164 0.000 1.031 384 V CA -0.912 61.324 62.300 -0.106 0.000 0.881 384 V CB 1.244 33.017 31.823 -0.083 0.000 0.982 384 V HN 0.724 nan 8.190 nan 0.000 0.451 385 I N 4.525 125.016 120.570 -0.133 0.000 2.304 385 I HA 0.536 4.718 4.170 0.021 0.000 0.291 385 I C 0.494 176.621 176.117 0.016 0.000 1.018 385 I CA -0.133 61.104 61.300 -0.105 0.000 1.260 385 I CB 1.172 39.050 38.000 -0.204 0.000 1.390 385 I HN 0.680 nan 8.210 nan 0.000 0.475 386 A N 5.808 128.692 122.820 0.106 0.000 2.273 386 A HA 0.534 4.866 4.320 0.021 0.000 0.315 386 A C -0.038 177.833 177.584 0.479 0.000 1.256 386 A CA -0.582 51.578 52.037 0.205 0.000 0.851 386 A CB 0.804 19.846 19.000 0.069 0.000 1.172 386 A HN 0.656 nan 8.150 nan 0.000 0.508 387 E N 1.713 122.122 120.200 0.347 0.000 2.373 387 E HA 0.353 4.716 4.350 0.021 0.000 0.263 387 E C 0.092 176.690 176.600 -0.004 0.000 1.073 387 E CA 0.128 56.711 56.400 0.306 0.000 0.894 387 E CB 0.549 30.349 29.700 0.166 0.000 1.008 387 E HN 0.547 nan 8.360 nan 0.000 0.420 388 T N 2.793 117.208 114.554 -0.232 0.000 2.866 388 T HA 0.460 4.822 4.350 0.021 0.000 0.293 388 T C 0.229 174.494 174.700 -0.726 0.000 1.005 388 T CA 0.976 62.421 62.100 -1.092 0.000 1.162 388 T CB -0.159 68.325 68.868 -0.640 0.000 0.968 388 T HN 0.720 nan 8.240 nan 0.000 0.530 389 G N 3.093 111.386 108.800 -0.845 0.000 2.325 389 G HA2 -0.023 3.949 3.960 0.021 0.000 0.285 389 G HA3 -0.023 3.949 3.960 0.021 0.000 0.285 389 G C 0.194 175.053 174.900 -0.070 0.000 1.303 389 G CA -0.124 44.792 45.100 -0.307 0.000 0.970 389 G HN 0.506 nan 8.290 nan 0.000 0.490 390 D N -0.159 120.279 120.400 0.062 0.000 2.263 390 D HA -0.007 4.645 4.640 0.021 0.000 0.208 390 D C 2.455 178.903 176.300 0.246 0.000 0.971 390 D CA 1.887 56.011 54.000 0.207 0.000 0.867 390 D CB -0.028 40.831 40.800 0.097 0.000 0.929 390 D HN 0.276 nan 8.370 nan 0.000 0.492 391 S N -0.422 115.362 115.700 0.140 0.000 2.400 391 S HA -0.163 4.319 4.470 0.021 0.000 0.232 391 S C 1.458 176.242 174.600 0.307 0.000 1.025 391 S CA 0.609 58.911 58.200 0.171 0.000 0.993 391 S CB -0.298 62.975 63.200 0.121 0.000 0.808 391 S HN 0.464 nan 8.310 nan 0.000 0.478 392 W N 1.180 122.538 121.300 0.096 0.000 2.318 392 W HA -0.071 4.600 4.660 0.019 0.000 0.313 392 W C 1.811 178.271 176.519 -0.097 0.000 1.221 392 W CA 0.507 57.831 57.345 -0.034 0.000 1.266 392 W CB -1.348 27.821 29.460 -0.486 0.000 1.150 392 W HN 0.350 nan 8.180 nan 0.000 0.496 393 F N 0.040 120.176 119.950 0.310 0.000 2.293 393 F HA -0.112 4.427 4.527 0.020 0.000 0.297 393 F C 2.188 178.088 175.800 0.166 0.000 1.089 393 F CA 1.038 59.157 58.000 0.198 0.000 1.377 393 F CB -1.060 37.976 39.000 0.060 0.000 1.051 393 F HN -0.193 nan 8.300 nan 0.000 0.511 394 N N 0.684 119.562 118.700 0.296 0.000 2.084 394 N HA -0.138 4.614 4.740 0.021 0.000 0.190 394 N C 2.095 177.696 175.510 0.152 0.000 1.030 394 N CA 1.449 54.605 53.050 0.176 0.000 0.849 394 N CB -0.707 37.847 38.487 0.111 0.000 1.012 394 N HN 0.261 nan 8.380 nan 0.000 0.423 395 A N 0.825 123.746 122.820 0.168 0.000 1.933 395 A HA -0.185 4.147 4.320 0.021 0.000 0.218 395 A C 2.201 179.885 177.584 0.166 0.000 1.175 395 A CA 1.510 53.617 52.037 0.118 0.000 0.628 395 A CB -0.615 18.419 19.000 0.056 0.000 0.814 395 A HN 0.241 nan 8.150 nan 0.000 0.444 396 Q N 0.010 119.963 119.800 0.256 0.000 2.226 396 Q HA -0.090 4.263 4.340 0.021 0.000 0.204 396 Q C 1.944 178.145 176.000 0.335 0.000 0.975 396 Q CA 1.644 57.611 55.803 0.274 0.000 0.866 396 Q CB -0.271 28.634 28.738 0.279 0.000 0.915 396 Q HN 0.679 nan 8.270 nan 0.000 0.440 397 R N -1.084 119.580 120.500 0.274 0.000 2.299 397 R HA 0.156 4.508 4.340 0.021 0.000 0.197 397 R C 0.096 176.508 176.300 0.188 0.000 0.971 397 R CA 0.031 56.264 56.100 0.222 0.000 1.030 397 R CB 0.058 30.427 30.300 0.116 0.000 0.932 397 R HN 0.284 nan 8.270 nan 0.000 0.477 398 M N 1.373 121.074 119.600 0.169 0.000 2.185 398 M HA 0.108 4.600 4.480 0.021 0.000 0.357 398 M C 0.068 176.458 176.300 0.150 0.000 1.260 398 M CA -0.368 55.001 55.300 0.116 0.000 1.124 398 M CB 1.069 33.705 32.600 0.060 0.000 1.600 398 M HN -0.345 nan 8.290 nan 0.000 0.467 399 K N 4.123 124.600 120.400 0.128 0.000 2.312 399 K HA 0.376 4.709 4.320 0.021 0.000 0.287 399 K C -1.392 175.255 176.600 0.078 0.000 1.062 399 K CA 0.136 56.504 56.287 0.136 0.000 0.934 399 K CB 0.210 32.785 32.500 0.125 0.000 1.027 399 K HN 0.616 nan 8.250 nan 0.000 0.478 400 L N 7.745 129.004 121.223 0.059 0.000 2.275 400 L HA 0.430 4.782 4.340 0.021 0.000 0.288 400 L C -1.960 174.913 176.870 0.005 0.000 1.046 400 L CA -2.388 52.462 54.840 0.016 0.000 0.805 400 L CB 1.368 43.419 42.059 -0.013 0.000 1.193 400 L HN 0.577 nan 8.230 nan 0.000 0.426 401 P HA 0.073 nan 4.420 nan 0.000 0.271 401 P C -0.825 176.461 177.300 -0.024 0.000 1.218 401 P CA -0.472 62.625 63.100 -0.004 0.000 0.780 401 P CB 0.369 32.070 31.700 0.002 0.000 0.901 402 N N 1.360 120.038 118.700 -0.036 0.000 2.411 402 N HA 0.239 4.992 4.740 0.021 0.000 0.261 402 N C 1.585 177.069 175.510 -0.042 0.000 1.248 402 N CA 1.773 54.788 53.050 -0.058 0.000 0.885 402 N CB -0.251 38.194 38.487 -0.070 0.000 1.062 402 N HN 0.752 nan 8.380 nan 0.000 0.471 403 G N 0.154 108.928 108.800 -0.044 0.000 2.313 403 G HA2 -0.192 3.780 3.960 0.021 0.000 0.215 403 G HA3 -0.192 3.780 3.960 0.021 0.000 0.215 403 G C 0.224 175.118 174.900 -0.009 0.000 1.023 403 G CA 0.052 45.137 45.100 -0.026 0.000 0.626 403 G HN 0.896 nan 8.290 nan 0.000 0.503 404 A N 1.235 124.049 122.820 -0.010 0.000 2.462 404 A HA 0.677 5.009 4.320 0.021 0.000 0.243 404 A C 0.586 178.168 177.584 -0.003 0.000 1.076 404 A CA 0.437 52.473 52.037 -0.003 0.000 0.773 404 A CB 0.310 19.306 19.000 -0.007 0.000 1.010 404 A HN 0.445 nan 8.150 nan 0.000 0.493 405 R N 0.850 121.350 120.500 -0.000 0.000 2.740 405 R HA 0.648 5.001 4.340 0.021 0.000 0.282 405 R C -1.385 174.876 176.300 -0.065 0.000 0.969 405 R CA -0.745 55.356 56.100 0.001 0.000 0.918 405 R CB 1.630 31.958 30.300 0.047 0.000 1.175 405 R HN 0.428 nan 8.270 nan 0.000 0.464 406 V N 2.166 122.022 119.914 -0.097 0.000 2.540 406 V HA 0.336 4.468 4.120 0.021 0.000 0.302 406 V C -0.306 175.654 176.094 -0.223 0.000 1.035 406 V CA -0.827 61.336 62.300 -0.228 0.000 0.873 406 V CB 2.271 33.885 31.823 -0.349 0.000 0.992 406 V HN 0.530 nan 8.190 nan 0.000 0.428 407 E N 3.229 123.294 120.200 -0.225 0.000 2.158 407 E HA 0.514 4.877 4.350 0.021 0.000 0.271 407 E C -1.626 174.978 176.600 0.007 0.000 0.911 407 E CA -0.411 55.968 56.400 -0.036 0.000 0.767 407 E CB 2.229 31.959 29.700 0.049 0.000 1.120 407 E HN 0.535 nan 8.360 nan 0.000 0.405 408 Y N 0.379 120.696 120.300 0.029 0.000 2.524 408 Y HA 0.233 4.795 4.550 0.020 0.000 0.344 408 Y C 0.610 176.283 175.900 -0.377 0.000 1.012 408 Y CA -0.886 57.132 58.100 -0.137 0.000 1.068 408 Y CB 1.800 40.058 38.460 -0.336 0.000 1.249 408 Y HN 0.401 nan 8.280 nan 0.000 0.468 409 E N 3.326 123.284 120.200 -0.403 0.000 3.588 409 E HA 0.212 4.574 4.350 0.021 0.000 0.213 409 E C -0.005 176.495 176.600 -0.167 0.000 1.168 409 E CA 0.070 56.108 56.400 -0.602 0.000 1.254 409 E CB 0.172 28.951 29.700 -1.536 0.000 1.302 409 E HN 0.838 nan 8.360 nan 0.000 0.429 410 M N 0.558 120.021 119.600 -0.229 0.000 2.506 410 M HA -0.055 4.437 4.480 0.021 0.000 0.260 410 M C 1.904 178.153 176.300 -0.086 0.000 1.104 410 M CA 0.742 55.855 55.300 -0.311 0.000 1.112 410 M CB 0.339 32.429 32.600 -0.849 0.000 1.401 410 M HN 0.178 nan 8.290 nan 0.000 0.473 411 Q N 0.072 119.853 119.800 -0.033 0.000 2.089 411 Q HA -0.114 4.238 4.340 0.021 0.000 0.195 411 Q C 1.786 177.898 176.000 0.186 0.000 0.963 411 Q CA 1.580 57.414 55.803 0.050 0.000 0.834 411 Q CB -0.271 28.502 28.738 0.059 0.000 0.906 411 Q HN 0.629 nan 8.270 nan 0.000 0.452 412 W N 0.360 121.653 121.300 -0.013 0.000 2.444 412 W HA 0.093 4.761 4.660 0.014 0.000 0.308 412 W C 0.558 177.127 176.519 0.083 0.000 1.183 412 W CA 1.404 58.777 57.345 0.047 0.000 1.340 412 W CB -0.008 29.497 29.460 0.075 0.000 1.138 412 W HN 0.373 nan 8.180 nan 0.000 0.510 413 G N 1.373 110.301 108.800 0.213 0.000 2.295 413 G HA2 -0.324 3.648 3.960 0.021 0.000 0.287 413 G HA3 -0.324 3.648 3.960 0.021 0.000 0.287 413 G C -0.213 174.723 174.900 0.059 0.000 1.055 413 G CA 0.364 45.577 45.100 0.189 0.000 0.922 413 G HN 0.567 nan 8.290 nan 0.000 0.503 414 H N 0.887 119.965 119.070 0.014 0.000 2.846 414 H HA 0.385 4.952 4.556 0.019 0.000 0.278 414 H C 1.439 176.797 175.328 0.050 0.000 1.117 414 H CA -0.202 55.868 56.048 0.037 0.000 1.406 414 H CB 0.058 30.001 29.762 0.302 0.000 1.445 414 H HN 0.636 nan 8.280 nan 0.000 0.469 415 I N 1.285 121.867 120.570 0.020 0.000 2.752 415 I HA 0.209 4.391 4.170 0.021 0.000 0.287 415 I C 1.221 177.478 176.117 0.233 0.000 1.188 415 I CA 0.848 62.184 61.300 0.061 0.000 1.427 415 I CB 0.549 38.490 38.000 -0.098 0.000 1.365 415 I HN 0.744 nan 8.210 nan 0.000 0.585 416 G N 4.615 113.524 108.800 0.182 0.000 2.258 416 G HA2 -0.347 3.626 3.960 0.021 0.000 0.233 416 G HA3 -0.347 3.626 3.960 0.021 0.000 0.233 416 G C 0.449 175.387 174.900 0.063 0.000 1.006 416 G CA 0.511 45.706 45.100 0.158 0.000 0.620 416 G HN 1.111 nan 8.290 nan 0.000 0.511 417 W N 2.853 124.008 121.300 -0.242 0.000 2.305 417 W HA -0.188 4.484 4.660 0.020 0.000 0.308 417 W C 2.585 178.941 176.519 -0.272 0.000 1.226 417 W CA 3.672 60.606 57.345 -0.685 0.000 1.253 417 W CB -0.547 28.521 29.460 -0.654 0.000 1.146 417 W HN 0.741 nan 8.180 nan 0.000 0.507 418 S N -0.228 115.323 115.700 -0.247 0.000 2.399 418 S HA -0.200 4.282 4.470 0.021 0.000 0.231 418 S C 1.673 176.032 174.600 -0.403 0.000 1.022 418 S CA 1.630 59.484 58.200 -0.578 0.000 0.983 418 S CB -1.026 62.122 63.200 -0.087 0.000 0.803 418 S HN 0.198 nan 8.310 nan 0.000 0.480 419 V N 3.282 123.083 119.914 -0.188 0.000 2.255 419 V HA -0.018 4.114 4.120 0.021 0.000 0.243 419 V C -0.367 175.678 176.094 -0.083 0.000 1.038 419 V CA 1.669 63.921 62.300 -0.080 0.000 1.008 419 V CB -1.775 30.016 31.823 -0.052 0.000 0.645 419 V HN 0.376 nan 8.190 nan 0.000 0.449 420 P HA -0.103 nan 4.420 nan 0.000 0.218 420 P C 1.583 178.849 177.300 -0.056 0.000 1.149 420 P CA 2.000 65.106 63.100 0.010 0.000 0.817 420 P CB -0.137 31.609 31.700 0.078 0.000 0.785 421 A N 0.274 122.889 122.820 -0.342 0.000 1.930 421 A HA -0.034 4.299 4.320 0.021 0.000 0.217 421 A C 2.371 179.812 177.584 -0.240 0.000 1.175 421 A CA 1.939 53.714 52.037 -0.436 0.000 0.627 421 A CB -1.486 16.787 19.000 -1.212 0.000 0.815 421 A HN 0.203 nan 8.150 nan 0.000 0.443 422 A N -0.994 121.685 122.820 -0.234 0.000 1.930 422 A HA 0.007 4.339 4.320 0.021 0.000 0.217 422 A C 1.998 179.635 177.584 0.089 0.000 1.175 422 A CA 1.545 53.541 52.037 -0.070 0.000 0.627 422 A CB -0.692 18.271 19.000 -0.062 0.000 0.815 422 A HN 0.689 nan 8.150 nan 0.000 0.443 423 F N 1.311 121.237 119.950 -0.041 0.000 2.046 423 F HA -0.055 4.484 4.527 0.020 0.000 0.297 423 F C 2.300 178.137 175.800 0.062 0.000 1.123 423 F CA 1.708 59.714 58.000 0.010 0.000 1.199 423 F CB -0.944 38.049 39.000 -0.013 0.000 0.972 423 F HN 0.176 nan 8.300 nan 0.000 0.474 424 G N -1.411 107.273 108.800 -0.195 0.000 2.418 424 G HA2 -0.357 3.615 3.960 0.021 0.000 0.217 424 G HA3 -0.357 3.615 3.960 0.021 0.000 0.217 424 G C 1.652 176.562 174.900 0.018 0.000 1.158 424 G CA 0.964 45.938 45.100 -0.210 0.000 0.771 424 G HN 0.530 nan 8.290 nan 0.000 0.545 425 Y N 1.844 122.093 120.300 -0.086 0.000 2.181 425 Y HA 0.023 4.585 4.550 0.020 0.000 0.288 425 Y C 2.921 178.763 175.900 -0.096 0.000 1.146 425 Y CA 1.440 59.493 58.100 -0.079 0.000 1.164 425 Y CB -0.191 38.229 38.460 -0.067 0.000 0.982 425 Y HN 0.246 nan 8.280 nan 0.000 0.515 426 A N -0.998 121.876 122.820 0.090 0.000 1.969 426 A HA -0.111 4.221 4.320 0.021 0.000 0.218 426 A C 2.285 179.805 177.584 -0.106 0.000 1.169 426 A CA 1.660 53.713 52.037 0.026 0.000 0.635 426 A CB -1.188 17.857 19.000 0.075 0.000 0.810 426 A HN 0.321 nan 8.150 nan 0.000 0.445 427 V N -0.204 119.591 119.914 -0.199 0.000 2.343 427 V HA -0.178 3.954 4.120 0.021 0.000 0.247 427 V C 2.714 178.652 176.094 -0.258 0.000 1.051 427 V CA 2.019 64.148 62.300 -0.285 0.000 1.036 427 V CB -1.193 30.378 31.823 -0.420 0.000 0.654 427 V HN 0.608 nan 8.190 nan 0.000 0.451 428 G N -0.965 107.681 108.800 -0.258 0.000 2.464 428 G HA2 0.191 4.164 3.960 0.021 0.000 0.217 428 G HA3 0.191 4.164 3.960 0.021 0.000 0.217 428 G C 0.748 175.396 174.900 -0.420 0.000 1.138 428 G CA 0.742 45.537 45.100 -0.508 0.000 0.793 428 G HN 0.676 nan 8.290 nan 0.000 0.539 429 A N 0.318 122.903 122.820 -0.392 0.000 3.297 429 A HA 0.652 4.984 4.320 0.021 0.000 0.304 429 A C -1.623 175.882 177.584 -0.130 0.000 0.963 429 A CA -0.801 51.055 52.037 -0.301 0.000 0.935 429 A CB 1.055 19.768 19.000 -0.478 0.000 1.093 429 A HN 0.044 nan 8.150 nan 0.000 0.480 430 P HA -0.161 nan 4.420 nan 0.000 0.223 430 P C 1.392 178.687 177.300 -0.008 0.000 1.151 430 P CA 1.195 64.277 63.100 -0.030 0.000 0.787 430 P CB 0.279 31.968 31.700 -0.019 0.000 0.788 431 E N 0.530 120.718 120.200 -0.019 0.000 2.347 431 E HA -0.105 4.257 4.350 0.021 0.000 0.196 431 E C 0.547 177.154 176.600 0.011 0.000 1.008 431 E CA 0.630 57.026 56.400 -0.006 0.000 0.852 431 E CB -0.308 29.382 29.700 -0.016 0.000 0.783 431 E HN 0.271 nan 8.360 nan 0.000 0.505 432 R N 0.914 121.428 120.500 0.024 0.000 2.528 432 R HA 0.332 4.685 4.340 0.021 0.000 0.271 432 R C 0.345 176.684 176.300 0.065 0.000 1.056 432 R CA -0.715 55.418 56.100 0.055 0.000 1.117 432 R CB 1.026 31.388 30.300 0.104 0.000 1.085 432 R HN -0.023 nan 8.270 nan 0.000 0.530 433 R N 2.251 122.789 120.500 0.062 0.000 2.248 433 R HA 0.053 4.406 4.340 0.021 0.000 0.337 433 R C -0.930 175.414 176.300 0.074 0.000 1.085 433 R CA -0.136 56.001 56.100 0.062 0.000 0.934 433 R CB 0.149 30.482 30.300 0.054 0.000 1.034 433 R HN 0.478 nan 8.270 nan 0.000 0.465 434 N N 5.975 124.722 118.700 0.079 0.000 2.437 434 N HA 0.282 5.035 4.740 0.021 0.000 0.259 434 N C -0.685 174.860 175.510 0.058 0.000 0.983 434 N CA -0.225 52.871 53.050 0.076 0.000 0.937 434 N CB 1.545 40.104 38.487 0.120 0.000 1.122 434 N HN 0.519 nan 8.380 nan 0.000 0.499 435 I N 2.233 122.831 120.570 0.046 0.000 2.433 435 I HA 0.288 4.471 4.170 0.021 0.000 0.292 435 I C -0.616 175.540 176.117 0.065 0.000 1.001 435 I CA -1.012 60.344 61.300 0.094 0.000 1.119 435 I CB 2.008 40.102 38.000 0.157 0.000 1.289 435 I HN 0.160 nan 8.210 nan 0.000 0.438 436 L N 7.604 128.881 121.223 0.090 0.000 2.305 436 L HA 0.556 4.908 4.340 0.021 0.000 0.284 436 L C -0.899 176.058 176.870 0.146 0.000 1.013 436 L CA -0.137 54.745 54.840 0.069 0.000 0.819 436 L CB 1.306 43.391 42.059 0.043 0.000 1.227 436 L HN 0.554 nan 8.230 nan 0.000 0.417 437 M N 6.138 125.812 119.600 0.123 0.000 2.066 437 M HA 0.497 4.989 4.480 0.021 0.000 0.340 437 M C -1.314 175.048 176.300 0.102 0.000 1.053 437 M CA -0.527 54.854 55.300 0.135 0.000 0.983 437 M CB 1.643 34.300 32.600 0.095 0.000 1.520 437 M HN 0.513 nan 8.290 nan 0.000 0.428 438 V N 3.482 123.442 119.914 0.077 0.000 2.808 438 V HA 0.824 4.956 4.120 0.021 0.000 0.308 438 V C -0.155 175.934 176.094 -0.008 0.000 1.099 438 V CA -0.336 62.002 62.300 0.062 0.000 0.920 438 V CB 2.242 34.137 31.823 0.120 0.000 1.014 438 V HN 0.899 nan 8.190 nan 0.000 0.425 439 G N 3.375 112.170 108.800 -0.007 0.000 2.539 439 G HA2 0.314 4.286 3.960 0.021 0.000 0.258 439 G HA3 0.314 4.286 3.960 0.021 0.000 0.258 439 G C 0.674 175.515 174.900 -0.099 0.000 1.202 439 G CA 0.390 45.457 45.100 -0.055 0.000 0.851 439 G HN 0.934 nan 8.290 nan 0.000 0.556 440 D N 0.471 120.752 120.400 -0.198 0.000 2.144 440 D HA -0.114 4.538 4.640 0.021 0.000 0.199 440 D C 2.179 178.427 176.300 -0.088 0.000 0.984 440 D CA 1.370 55.167 54.000 -0.338 0.000 0.834 440 D CB -0.884 39.685 40.800 -0.386 0.000 0.955 440 D HN 0.474 nan 8.370 nan 0.000 0.465 441 G N 0.407 109.241 108.800 0.057 0.000 2.421 441 G HA2 -0.249 3.723 3.960 0.021 0.000 0.216 441 G HA3 -0.249 3.723 3.960 0.021 0.000 0.216 441 G C 1.880 176.874 174.900 0.156 0.000 1.171 441 G CA 1.178 46.428 45.100 0.250 0.000 0.775 441 G HN 0.364 nan 8.290 nan 0.000 0.543 442 S N 0.253 116.002 115.700 0.082 0.000 2.368 442 S HA -0.072 4.410 4.470 0.021 0.000 0.224 442 S C 1.891 176.556 174.600 0.108 0.000 1.029 442 S CA 0.921 59.161 58.200 0.068 0.000 0.988 442 S CB -0.380 62.853 63.200 0.055 0.000 0.838 442 S HN 0.374 nan 8.310 nan 0.000 0.462 443 F N 2.547 122.470 119.950 -0.046 0.000 2.202 443 F HA -0.160 4.380 4.527 0.021 0.000 0.301 443 F C 2.327 178.139 175.800 0.020 0.000 1.082 443 F CA 1.412 59.395 58.000 -0.027 0.000 1.313 443 F CB -0.357 38.569 39.000 -0.123 0.000 1.024 443 F HN 0.209 nan 8.300 nan 0.000 0.495 444 Q N -0.359 119.438 119.800 -0.004 0.000 2.291 444 Q HA -0.164 4.188 4.340 0.021 0.000 0.205 444 Q C 2.047 178.110 176.000 0.106 0.000 0.970 444 Q CA 1.146 56.898 55.803 -0.085 0.000 0.876 444 Q CB -0.200 28.407 28.738 -0.218 0.000 0.935 444 Q HN 0.414 nan 8.270 nan 0.000 0.455 445 L N -0.296 120.978 121.223 0.085 0.000 2.156 445 L HA -0.079 4.273 4.340 0.021 0.000 0.208 445 L C 1.816 178.759 176.870 0.121 0.000 1.095 445 L CA 1.603 56.526 54.840 0.138 0.000 0.770 445 L CB 0.129 42.290 42.059 0.169 0.000 0.914 445 L HN 0.254 nan 8.230 nan 0.000 0.439 446 T N -5.986 108.583 114.554 0.025 0.000 3.403 446 T HA 0.359 4.721 4.350 0.021 0.000 0.308 446 T C 1.386 175.996 174.700 -0.149 0.000 0.952 446 T CA 0.208 62.304 62.100 -0.007 0.000 0.970 446 T CB 0.108 68.993 68.868 0.027 0.000 1.189 446 T HN 0.032 nan 8.240 nan 0.000 0.528 447 A N 2.653 125.323 122.820 -0.249 0.000 1.986 447 A HA -0.196 4.136 4.320 0.021 0.000 0.220 447 A C 2.469 179.974 177.584 -0.133 0.000 1.171 447 A CA 1.778 53.517 52.037 -0.496 0.000 0.640 447 A CB -0.579 18.245 19.000 -0.294 0.000 0.811 447 A HN 0.699 nan 8.150 nan 0.000 0.451 448 Q N -0.457 119.311 119.800 -0.053 0.000 2.364 448 Q HA -0.204 4.149 4.340 0.021 0.000 0.209 448 Q C 1.224 176.973 176.000 -0.419 0.000 0.977 448 Q CA 1.750 57.428 55.803 -0.209 0.000 0.885 448 Q CB -0.443 28.241 28.738 -0.090 0.000 0.941 448 Q HN 0.595 nan 8.270 nan 0.000 0.464 449 E N 0.889 120.911 120.200 -0.297 0.000 2.347 449 E HA -0.026 4.337 4.350 0.021 0.000 0.196 449 E C 1.915 178.269 176.600 -0.410 0.000 1.008 449 E CA 0.388 56.568 56.400 -0.367 0.000 0.852 449 E CB -0.076 29.468 29.700 -0.259 0.000 0.783 449 E HN 0.216 nan 8.360 nan 0.000 0.505 450 V N 0.463 120.209 119.914 -0.280 0.000 2.469 450 V HA -0.312 3.821 4.120 0.021 0.000 0.251 450 V C 2.222 178.135 176.094 -0.301 0.000 1.064 450 V CA 1.741 63.965 62.300 -0.127 0.000 1.066 450 V CB -0.825 31.140 31.823 0.236 0.000 0.667 450 V HN 0.381 nan 8.190 nan 0.000 0.461 451 A N -0.719 121.645 122.820 -0.760 0.000 1.972 451 A HA -0.221 4.111 4.320 0.021 0.000 0.219 451 A C 2.182 179.566 177.584 -0.333 0.000 1.169 451 A CA 1.441 53.100 52.037 -0.630 0.000 0.635 451 A CB -0.326 18.145 19.000 -0.882 0.000 0.810 451 A HN 0.550 nan 8.150 nan 0.000 0.446 452 Q N -0.634 118.899 119.800 -0.445 0.000 2.172 452 Q HA -0.033 4.319 4.340 0.021 0.000 0.200 452 Q C 2.088 177.954 176.000 -0.222 0.000 0.964 452 Q CA 1.325 56.855 55.803 -0.454 0.000 0.855 452 Q CB -0.509 27.620 28.738 -1.016 0.000 0.918 452 Q HN 0.791 nan 8.270 nan 0.000 0.444 453 M N -0.110 119.385 119.600 -0.176 0.000 2.117 453 M HA -0.150 4.343 4.480 0.021 0.000 0.262 453 M C 2.241 178.600 176.300 0.099 0.000 1.065 453 M CA 1.135 56.512 55.300 0.128 0.000 1.114 453 M CB -0.362 32.317 32.600 0.132 0.000 1.361 453 M HN -0.036 nan 8.290 nan 0.000 0.408 454 V N 0.150 120.090 119.914 0.043 0.000 2.295 454 V HA -0.276 3.856 4.120 0.021 0.000 0.246 454 V C 2.420 178.554 176.094 0.066 0.000 1.049 454 V CA 1.961 64.302 62.300 0.069 0.000 1.024 454 V CB -0.824 31.050 31.823 0.084 0.000 0.648 454 V HN 0.472 nan 8.190 nan 0.000 0.447 455 R N -0.106 120.419 120.500 0.042 0.000 2.091 455 R HA -0.124 4.228 4.340 0.021 0.000 0.238 455 R C 1.944 178.296 176.300 0.088 0.000 1.136 455 R CA 1.623 57.757 56.100 0.057 0.000 0.959 455 R CB -0.175 30.146 30.300 0.036 0.000 0.856 455 R HN 0.447 nan 8.270 nan 0.000 0.437 456 L N 0.745 122.044 121.223 0.127 0.000 2.611 456 L HA 0.137 4.489 4.340 0.021 0.000 0.229 456 L C 0.077 177.012 176.870 0.109 0.000 1.137 456 L CA 0.209 55.131 54.840 0.136 0.000 0.901 456 L CB 0.065 42.248 42.059 0.207 0.000 1.098 456 L HN 0.211 nan 8.230 nan 0.000 0.456 457 K N 0.833 121.293 120.400 0.099 0.000 3.125 457 K HA -0.160 4.172 4.320 0.021 0.000 0.268 457 K C -0.470 176.179 176.600 0.081 0.000 1.078 457 K CA 0.399 56.734 56.287 0.080 0.000 0.775 457 K CB -1.830 30.709 32.500 0.064 0.000 1.253 457 K HN 0.303 nan 8.250 nan 0.000 0.486 458 L N 0.968 122.254 121.223 0.104 0.000 2.265 458 L HA 0.247 4.600 4.340 0.021 0.000 0.288 458 L C -1.689 175.232 176.870 0.086 0.000 1.058 458 L CA -2.175 52.724 54.840 0.099 0.000 0.809 458 L CB 0.692 42.835 42.059 0.140 0.000 1.179 458 L HN -0.148 nan 8.230 nan 0.000 0.429 459 P HA 0.062 nan 4.420 nan 0.000 0.228 459 P C -0.174 177.155 177.300 0.050 0.000 1.748 459 P CA -0.061 63.071 63.100 0.052 0.000 0.909 459 P CB -0.103 31.622 31.700 0.042 0.000 1.882 460 V N 1.744 121.695 119.914 0.063 0.000 2.572 460 V HA 0.054 4.186 4.120 0.021 0.000 0.291 460 V C 0.943 177.045 176.094 0.014 0.000 1.039 460 V CA 0.021 62.354 62.300 0.056 0.000 1.055 460 V CB 0.424 32.297 31.823 0.084 0.000 0.969 460 V HN 0.194 nan 8.190 nan 0.000 0.482 461 I N 6.316 126.878 120.570 -0.014 0.000 2.304 461 I HA 0.388 4.570 4.170 0.021 0.000 0.291 461 I C -0.199 175.816 176.117 -0.170 0.000 1.018 461 I CA -0.026 61.201 61.300 -0.121 0.000 1.260 461 I CB 0.858 38.783 38.000 -0.124 0.000 1.390 461 I HN 0.431 nan 8.210 nan 0.000 0.475 462 I N 6.646 127.073 120.570 -0.238 0.000 2.330 462 I HA 0.270 4.453 4.170 0.021 0.000 0.289 462 I C -0.730 175.186 176.117 -0.335 0.000 1.001 462 I CA -0.417 60.782 61.300 -0.169 0.000 1.193 462 I CB 0.763 38.728 38.000 -0.058 0.000 1.345 462 I HN 0.357 nan 8.210 nan 0.000 0.461 463 F N 6.801 126.726 119.950 -0.042 0.000 2.368 463 F HA 0.242 4.781 4.527 0.020 0.000 0.362 463 F C 0.144 175.869 175.800 -0.124 0.000 1.137 463 F CA -0.473 57.487 58.000 -0.066 0.000 1.161 463 F CB 0.731 39.709 39.000 -0.037 0.000 1.265 463 F HN 0.303 nan 8.300 nan 0.000 0.530 464 L N 6.283 127.446 121.223 -0.100 0.000 2.268 464 L HA 0.367 4.720 4.340 0.021 0.000 0.289 464 L C -0.591 176.134 176.870 -0.242 0.000 1.064 464 L CA -0.366 54.306 54.840 -0.280 0.000 0.824 464 L CB 0.252 41.986 42.059 -0.542 0.000 1.202 464 L HN 0.351 nan 8.230 nan 0.000 0.433 465 I N 5.298 125.758 120.570 -0.183 0.000 2.294 465 I HA 0.124 4.307 4.170 0.021 0.000 0.295 465 I C 0.506 176.490 176.117 -0.222 0.000 1.098 465 I CA -0.162 61.051 61.300 -0.145 0.000 1.277 465 I CB -0.016 37.948 38.000 -0.060 0.000 1.434 465 I HN 0.525 nan 8.210 nan 0.000 0.498 466 N N 6.300 124.822 118.700 -0.297 0.000 2.645 466 N HA 0.077 4.829 4.740 0.021 0.000 0.233 466 N C 0.420 175.856 175.510 -0.124 0.000 1.058 466 N CA -0.229 52.637 53.050 -0.307 0.000 0.942 466 N CB 0.179 38.348 38.487 -0.529 0.000 1.210 466 N HN 0.447 nan 8.380 nan 0.000 0.512 467 N N 2.745 121.429 118.700 -0.027 0.000 2.238 467 N HA 0.001 4.753 4.740 0.021 0.000 0.222 467 N C -0.529 175.071 175.510 0.150 0.000 1.133 467 N CA -0.566 52.519 53.050 0.058 0.000 0.854 467 N CB -0.538 37.970 38.487 0.035 0.000 1.041 467 N HN 0.319 nan 8.380 nan 0.000 0.510 468 Y N 0.526 120.811 120.300 -0.025 0.000 3.018 468 Y HA -0.000 4.562 4.550 0.021 0.000 0.181 468 Y C 0.410 176.282 175.900 -0.047 0.000 1.542 468 Y CA 0.814 58.908 58.100 -0.011 0.000 0.975 468 Y CB -1.309 37.165 38.460 0.024 0.000 1.379 468 Y HN 0.731 nan 8.280 nan 0.000 0.423 469 G N 0.896 109.642 108.800 -0.090 0.000 2.334 469 G HA2 0.137 4.109 3.960 0.021 0.000 0.315 469 G HA3 0.137 4.109 3.960 0.021 0.000 0.315 469 G C -1.493 173.385 174.900 -0.036 0.000 1.284 469 G CA -0.637 44.313 45.100 -0.249 0.000 0.985 469 G HN 0.330 nan 8.290 nan 0.000 0.504 470 Y N 1.911 122.179 120.300 -0.053 0.000 2.714 470 Y HA 0.449 5.012 4.550 0.021 0.000 0.333 470 Y C 2.134 178.025 175.900 -0.016 0.000 1.220 470 Y CA -0.128 57.957 58.100 -0.025 0.000 1.513 470 Y CB 0.122 38.585 38.460 0.005 0.000 1.435 470 Y HN 0.492 nan 8.280 nan 0.000 0.489 471 T N 1.872 116.500 114.554 0.122 0.000 2.777 471 T HA -0.187 4.175 4.350 0.021 0.000 0.266 471 T C 2.176 176.913 174.700 0.063 0.000 1.040 471 T CA 1.268 63.407 62.100 0.064 0.000 1.141 471 T CB -0.116 68.772 68.868 0.033 0.000 0.868 471 T HN 0.686 nan 8.240 nan 0.000 0.444 472 I N 1.024 121.629 120.570 0.060 0.000 2.264 472 I HA -0.194 3.988 4.170 0.021 0.000 0.248 472 I C 2.334 178.514 176.117 0.104 0.000 1.111 472 I CA 1.566 62.911 61.300 0.074 0.000 1.382 472 I CB -0.029 37.995 38.000 0.040 0.000 1.060 472 I HN 0.158 nan 8.210 nan 0.000 0.418 473 E N 0.258 120.523 120.200 0.107 0.000 2.107 473 E HA -0.142 4.220 4.350 0.021 0.000 0.191 473 E C 2.346 179.033 176.600 0.146 0.000 0.982 473 E CA 1.098 57.582 56.400 0.141 0.000 0.809 473 E CB -0.425 29.387 29.700 0.187 0.000 0.756 473 E HN 0.422 nan 8.360 nan 0.000 0.459 474 V N 1.591 121.574 119.914 0.114 0.000 2.392 474 V HA -0.248 3.885 4.120 0.021 0.000 0.249 474 V C 2.170 178.285 176.094 0.035 0.000 1.059 474 V CA 1.443 63.777 62.300 0.056 0.000 1.051 474 V CB -0.394 31.441 31.823 0.021 0.000 0.658 474 V HN 0.275 nan 8.190 nan 0.000 0.455 475 M N -1.539 118.085 119.600 0.041 0.000 2.595 475 M HA 0.153 4.645 4.480 0.021 0.000 0.248 475 M C 1.739 178.056 176.300 0.029 0.000 1.119 475 M CA 1.192 56.504 55.300 0.019 0.000 1.079 475 M CB -0.615 31.988 32.600 0.005 0.000 1.472 475 M HN 0.333 nan 8.290 nan 0.000 0.501 476 I N -1.847 118.761 120.570 0.064 0.000 2.681 476 I HA -0.039 4.143 4.170 0.021 0.000 0.247 476 I C 0.355 176.556 176.117 0.140 0.000 1.091 476 I CA 0.455 61.792 61.300 0.062 0.000 1.442 476 I CB 0.323 38.363 38.000 0.066 0.000 1.219 476 I HN 0.218 nan 8.210 nan 0.000 0.451 477 H N 0.333 119.438 119.070 0.059 0.000 3.235 477 H HA 0.254 4.823 4.556 0.021 0.000 0.324 477 H C -1.499 173.921 175.328 0.154 0.000 1.059 477 H CA -0.759 55.341 56.048 0.086 0.000 1.497 477 H CB 0.824 30.638 29.762 0.087 0.000 1.986 477 H HN -0.057 nan 8.280 nan 0.000 0.444 478 D N 2.761 123.039 120.400 -0.203 0.000 2.264 478 D HA 0.615 5.267 4.640 0.021 0.000 0.249 478 D C 0.310 176.454 176.300 -0.261 0.000 1.070 478 D CA 0.936 54.851 54.000 -0.140 0.000 0.912 478 D CB 1.351 42.064 40.800 -0.146 0.000 1.193 478 D HN 0.827 nan 8.370 nan 0.000 0.427 479 G N 1.687 110.217 108.800 -0.450 0.000 2.495 479 G HA2 0.290 4.262 3.960 0.021 0.000 0.294 479 G HA3 0.290 4.262 3.960 0.021 0.000 0.294 479 G C -2.386 171.978 174.900 -0.894 0.000 1.397 479 G CA -0.838 43.747 45.100 -0.858 0.000 0.790 479 G HN 0.275 nan 8.290 nan 0.000 0.486 480 P HA -0.004 nan 4.420 nan 0.000 0.222 480 P C 1.119 178.241 177.300 -0.297 0.000 1.147 480 P CA 0.971 63.843 63.100 -0.380 0.000 0.790 480 P CB -0.150 31.426 31.700 -0.207 0.000 0.780 481 Y N -1.972 118.331 120.300 0.004 0.000 2.632 481 Y HA 0.112 4.675 4.550 0.022 0.000 0.301 481 Y C 1.337 177.254 175.900 0.028 0.000 1.172 481 Y CA 0.029 58.147 58.100 0.031 0.000 1.328 481 Y CB -1.905 36.603 38.460 0.079 0.000 1.016 481 Y HN -0.078 nan 8.280 nan 0.000 0.529 482 N N 0.174 118.880 118.700 0.009 0.000 2.280 482 N HA -0.014 4.738 4.740 0.021 0.000 0.192 482 N C -0.660 174.639 175.510 -0.353 0.000 1.109 482 N CA 0.162 53.203 53.050 -0.015 0.000 0.855 482 N CB -0.085 38.438 38.487 0.060 0.000 0.974 482 N HN 0.340 nan 8.380 nan 0.000 0.482 483 N N 1.258 119.755 118.700 -0.338 0.000 2.498 483 N HA 0.324 5.076 4.740 0.021 0.000 0.287 483 N C 0.211 175.473 175.510 -0.415 0.000 1.097 483 N CA -0.284 52.516 53.050 -0.417 0.000 0.973 483 N CB 1.872 40.166 38.487 -0.320 0.000 1.153 483 N HN 0.176 nan 8.380 nan 0.000 0.472 484 I N -2.539 117.765 120.570 -0.443 0.000 3.108 484 I HA 0.601 4.783 4.170 0.021 0.000 0.312 484 I C -0.191 175.903 176.117 -0.038 0.000 1.095 484 I CA -1.251 59.900 61.300 -0.249 0.000 1.000 484 I CB 1.851 39.679 38.000 -0.287 0.000 1.229 484 I HN 0.061 nan 8.210 nan 0.000 0.454 485 K N 2.904 123.357 120.400 0.088 0.000 2.312 485 K HA 0.212 4.544 4.320 0.021 0.000 0.287 485 K C -0.478 176.286 176.600 0.274 0.000 1.062 485 K CA 0.100 56.521 56.287 0.224 0.000 0.934 485 K CB 0.382 33.035 32.500 0.254 0.000 1.027 485 K HN 0.688 nan 8.250 nan 0.000 0.478 486 N N 3.443 122.351 118.700 0.346 0.000 2.508 486 N HA 0.211 4.963 4.740 0.021 0.000 0.264 486 N C -1.183 174.469 175.510 0.237 0.000 1.216 486 N CA -0.120 53.070 53.050 0.233 0.000 0.943 486 N CB 0.382 38.907 38.487 0.062 0.000 1.113 486 N HN 0.351 nan 8.380 nan 0.000 0.447 487 W N 0.402 121.482 121.300 -0.366 0.000 2.736 487 W HA 0.252 4.924 4.660 0.020 0.000 0.355 487 W C -0.201 175.954 176.519 -0.605 0.000 1.102 487 W CA -0.904 56.098 57.345 -0.571 0.000 1.164 487 W CB 0.060 29.036 29.460 -0.806 0.000 1.422 487 W HN 0.450 nan 8.180 nan 0.000 0.572 488 D N 0.815 121.153 120.400 -0.103 0.000 2.508 488 D HA 0.036 4.689 4.640 0.021 0.000 0.224 488 D C 0.686 176.969 176.300 -0.028 0.000 1.171 488 D CA 0.011 53.988 54.000 -0.037 0.000 1.006 488 D CB -0.251 40.544 40.800 -0.008 0.000 1.073 488 D HN 0.179 nan 8.370 nan 0.000 0.513 489 Y N 2.027 122.414 120.300 0.144 0.000 2.181 489 Y HA -0.156 4.406 4.550 0.020 0.000 0.288 489 Y C 2.524 178.439 175.900 0.025 0.000 1.146 489 Y CA 1.256 59.413 58.100 0.095 0.000 1.164 489 Y CB -0.551 37.849 38.460 -0.101 0.000 0.982 489 Y HN 0.476 nan 8.280 nan 0.000 0.515 490 A N 0.286 123.203 122.820 0.160 0.000 1.940 490 A HA -0.140 4.192 4.320 0.021 0.000 0.219 490 A C 2.557 180.173 177.584 0.054 0.000 1.176 490 A CA 1.785 53.878 52.037 0.093 0.000 0.631 490 A CB -1.493 17.570 19.000 0.105 0.000 0.814 490 A HN 0.478 nan 8.150 nan 0.000 0.446 491 G N -0.770 108.052 108.800 0.036 0.000 2.509 491 G HA2 -0.032 3.940 3.960 0.021 0.000 0.218 491 G HA3 -0.032 3.940 3.960 0.021 0.000 0.218 491 G C 1.329 176.186 174.900 -0.071 0.000 1.124 491 G CA 0.935 46.027 45.100 -0.014 0.000 0.776 491 G HN 0.439 nan 8.290 nan 0.000 0.547 492 L N 0.421 121.599 121.223 -0.075 0.000 2.201 492 L HA 0.053 4.406 4.340 0.021 0.000 0.212 492 L C 2.611 179.284 176.870 -0.328 0.000 1.105 492 L CA 1.248 55.937 54.840 -0.253 0.000 0.775 492 L CB -0.260 41.737 42.059 -0.103 0.000 0.913 492 L HN 0.097 nan 8.230 nan 0.000 0.440 493 M N -1.108 118.448 119.600 -0.072 0.000 2.086 493 M HA -0.141 4.352 4.480 0.021 0.000 0.261 493 M C 2.077 178.387 176.300 0.017 0.000 1.067 493 M CA 1.367 56.687 55.300 0.035 0.000 1.116 493 M CB -1.328 31.323 32.600 0.084 0.000 1.348 493 M HN 0.188 nan 8.290 nan 0.000 0.407 494 E N 0.387 120.579 120.200 -0.014 0.000 2.153 494 E HA -0.095 4.268 4.350 0.021 0.000 0.194 494 E C 2.361 178.949 176.600 -0.021 0.000 0.988 494 E CA 0.861 57.259 56.400 -0.003 0.000 0.811 494 E CB -0.538 29.157 29.700 -0.009 0.000 0.746 494 E HN 0.318 nan 8.360 nan 0.000 0.466 495 V N 0.796 120.645 119.914 -0.109 0.000 2.295 495 V HA -0.234 3.898 4.120 0.021 0.000 0.246 495 V C 2.048 178.150 176.094 0.012 0.000 1.049 495 V CA 1.565 63.790 62.300 -0.126 0.000 1.024 495 V CB -0.547 31.100 31.823 -0.294 0.000 0.648 495 V HN 0.127 nan 8.190 nan 0.000 0.447 496 F N 0.665 120.640 119.950 0.041 0.000 2.325 496 F HA -0.027 4.513 4.527 0.021 0.000 0.299 496 F C 2.281 178.105 175.800 0.040 0.000 1.090 496 F CA 0.555 58.579 58.000 0.041 0.000 1.392 496 F CB -1.176 37.856 39.000 0.054 0.000 1.053 496 F HN 0.222 nan 8.300 nan 0.000 0.521 497 N N 0.333 119.157 118.700 0.206 0.000 2.084 497 N HA -0.090 4.662 4.740 0.021 0.000 0.190 497 N C 1.903 177.476 175.510 0.106 0.000 1.030 497 N CA 1.490 54.619 53.050 0.131 0.000 0.849 497 N CB -0.799 37.742 38.487 0.090 0.000 1.012 497 N HN 0.291 nan 8.380 nan 0.000 0.423 498 G N 1.113 109.967 108.800 0.090 0.000 2.249 498 G HA2 -0.292 3.680 3.960 0.021 0.000 0.273 498 G HA3 -0.292 3.680 3.960 0.021 0.000 0.273 498 G C -0.297 174.631 174.900 0.046 0.000 1.036 498 G CA -0.022 45.120 45.100 0.070 0.000 0.824 498 G HN 0.293 nan 8.290 nan 0.000 0.504 499 N N 0.439 119.162 118.700 0.038 0.000 2.412 499 N HA 0.371 5.123 4.740 0.021 0.000 0.258 499 N C 1.455 176.968 175.510 0.005 0.000 1.236 499 N CA 1.687 54.752 53.050 0.025 0.000 0.882 499 N CB 0.869 39.370 38.487 0.024 0.000 1.066 499 N HN 1.363 nan 8.380 nan 0.000 0.465 500 G N 0.287 109.085 108.800 -0.004 0.000 2.175 500 G HA2 -0.202 3.770 3.960 0.021 0.000 0.244 500 G HA3 -0.202 3.770 3.960 0.021 0.000 0.244 500 G C 0.576 175.441 174.900 -0.058 0.000 0.982 500 G CA 0.273 45.357 45.100 -0.026 0.000 0.641 500 G HN 0.864 nan 8.290 nan 0.000 0.527 501 G N -1.072 107.700 108.800 -0.047 0.000 2.773 501 G HA2 0.507 4.479 3.960 0.021 0.000 0.186 501 G HA3 0.507 4.479 3.960 0.021 0.000 0.186 501 G C 0.698 175.535 174.900 -0.106 0.000 1.411 501 G CA 0.188 45.224 45.100 -0.107 0.000 1.054 501 G HN 0.129 nan 8.290 nan 0.000 0.579 502 Y N 0.823 121.133 120.300 0.017 0.000 2.352 502 Y HA 0.070 4.633 4.550 0.021 0.000 0.292 502 Y C 1.375 177.287 175.900 0.019 0.000 1.136 502 Y CA 1.350 59.460 58.100 0.016 0.000 1.227 502 Y CB 0.032 38.501 38.460 0.014 0.000 0.991 502 Y HN 0.597 nan 8.280 nan 0.000 0.545 503 D N -2.307 118.191 120.400 0.165 0.000 3.402 503 D HA 0.531 5.184 4.640 0.021 0.000 0.287 503 D C -0.529 175.818 176.300 0.077 0.000 1.365 503 D CA -0.322 53.743 54.000 0.108 0.000 1.012 503 D CB 0.685 41.546 40.800 0.102 0.000 1.325 503 D HN -0.079 nan 8.370 nan 0.000 0.627 504 S N -2.469 113.274 115.700 0.071 0.000 2.688 504 S HA 0.853 5.335 4.470 0.021 0.000 0.275 504 S C -0.482 174.159 174.600 0.068 0.000 1.175 504 S CA -0.477 57.760 58.200 0.062 0.000 0.818 504 S CB 1.513 64.742 63.200 0.049 0.000 1.157 504 S HN 1.257 nan 8.310 nan 0.000 0.482 505 G N -1.179 107.661 108.800 0.066 0.000 2.646 505 G HA2 0.725 4.697 3.960 0.021 0.000 0.291 505 G HA3 0.725 4.697 3.960 0.021 0.000 0.291 505 G C -0.587 174.351 174.900 0.065 0.000 1.445 505 G CA -0.256 44.888 45.100 0.073 0.000 0.814 505 G HN 1.547 nan 8.290 nan 0.000 0.495 506 A N -0.035 122.824 122.820 0.065 0.000 2.631 506 A HA 0.708 5.041 4.320 0.021 0.000 0.294 506 A C 0.993 178.613 177.584 0.061 0.000 1.156 506 A CA 0.516 52.587 52.037 0.056 0.000 0.963 506 A CB -0.153 18.876 19.000 0.048 0.000 1.202 506 A HN 1.529 nan 8.150 nan 0.000 0.523 507 G N 0.182 109.029 108.800 0.078 0.000 2.569 507 G HA2 0.469 4.441 3.960 0.021 0.000 0.249 507 G HA3 0.469 4.441 3.960 0.021 0.000 0.249 507 G C -0.273 174.667 174.900 0.066 0.000 1.216 507 G CA -0.237 44.913 45.100 0.085 0.000 0.845 507 G HN 0.366 nan 8.290 nan 0.000 0.568 508 K N -0.115 120.317 120.400 0.054 0.000 2.422 508 K HA 0.574 4.906 4.320 0.021 0.000 0.251 508 K C -0.394 176.225 176.600 0.032 0.000 0.933 508 K CA -0.725 55.584 56.287 0.037 0.000 0.798 508 K CB 2.627 35.141 32.500 0.023 0.000 1.238 508 K HN 0.615 nan 8.250 nan 0.000 0.428 509 G N 2.840 111.659 108.800 0.031 0.000 2.544 509 G HA2 0.665 4.637 3.960 0.021 0.000 0.313 509 G HA3 0.665 4.637 3.960 0.021 0.000 0.313 509 G C -1.005 173.912 174.900 0.029 0.000 1.316 509 G CA -0.523 44.594 45.100 0.028 0.000 0.944 509 G HN 0.359 nan 8.290 nan 0.000 0.489 510 L N 1.087 122.326 121.223 0.026 0.000 2.371 510 L HA 0.601 4.954 4.340 0.021 0.000 0.262 510 L C -0.152 176.765 176.870 0.079 0.000 1.006 510 L CA -1.078 53.788 54.840 0.042 0.000 0.818 510 L CB 2.777 44.851 42.059 0.026 0.000 1.354 510 L HN 0.324 nan 8.230 nan 0.000 0.415 511 K N 1.234 121.703 120.400 0.115 0.000 2.164 511 K HA 0.822 5.155 4.320 0.021 0.000 0.258 511 K C -0.876 175.832 176.600 0.179 0.000 0.951 511 K CA -0.637 55.778 56.287 0.213 0.000 0.844 511 K CB 2.247 34.894 32.500 0.246 0.000 1.099 511 K HN 0.664 nan 8.250 nan 0.000 0.435 512 A N 2.569 125.542 122.820 0.255 0.000 2.375 512 A HA 0.309 4.641 4.320 0.021 0.000 0.291 512 A C -0.238 177.491 177.584 0.242 0.000 1.160 512 A CA -0.693 51.459 52.037 0.191 0.000 0.747 512 A CB 0.616 19.711 19.000 0.157 0.000 1.170 512 A HN 0.830 nan 8.150 nan 0.000 0.458 513 K N 0.816 121.289 120.400 0.120 0.000 2.374 513 K HA 0.164 4.496 4.320 0.021 0.000 0.202 513 K C 0.295 176.928 176.600 0.055 0.000 1.040 513 K CA 0.831 57.164 56.287 0.076 0.000 1.085 513 K CB 0.923 33.374 32.500 -0.081 0.000 0.873 513 K HN 0.829 nan 8.250 nan 0.000 0.539 514 T N -4.649 109.939 114.554 0.056 0.000 2.841 514 T HA 0.350 4.713 4.350 0.021 0.000 0.296 514 T C 1.138 175.868 174.700 0.050 0.000 1.166 514 T CA -0.543 61.582 62.100 0.043 0.000 1.007 514 T CB 1.671 70.553 68.868 0.024 0.000 1.253 514 T HN -0.018 nan 8.240 nan 0.000 0.511 515 G N 0.118 108.942 108.800 0.040 0.000 2.442 515 G HA2 0.063 4.035 3.960 0.021 0.000 0.219 515 G HA3 0.063 4.035 3.960 0.021 0.000 0.219 515 G C 1.445 176.369 174.900 0.041 0.000 1.141 515 G CA 0.861 45.985 45.100 0.039 0.000 0.763 515 G HN 1.142 nan 8.290 nan 0.000 0.554 516 G N 0.483 109.303 108.800 0.034 0.000 2.402 516 G HA2 -0.099 3.874 3.960 0.021 0.000 0.216 516 G HA3 -0.099 3.874 3.960 0.021 0.000 0.216 516 G C 1.604 176.528 174.900 0.039 0.000 1.162 516 G CA 0.976 46.096 45.100 0.032 0.000 0.777 516 G HN 0.520 nan 8.290 nan 0.000 0.539 517 E N -0.367 119.859 120.200 0.042 0.000 2.106 517 E HA -0.081 4.281 4.350 0.021 0.000 0.192 517 E C 2.355 178.996 176.600 0.068 0.000 0.984 517 E CA 0.555 56.984 56.400 0.050 0.000 0.806 517 E CB -0.124 29.606 29.700 0.050 0.000 0.750 517 E HN 0.338 nan 8.360 nan 0.000 0.458 518 L N 1.009 122.281 121.223 0.081 0.000 2.027 518 L HA -0.091 4.262 4.340 0.021 0.000 0.206 518 L C 2.204 179.138 176.870 0.105 0.000 1.074 518 L CA 1.994 56.900 54.840 0.110 0.000 0.745 518 L CB -0.707 41.420 42.059 0.114 0.000 0.898 518 L HN 0.020 nan 8.230 nan 0.000 0.433 519 A N -0.861 122.006 122.820 0.078 0.000 1.902 519 A HA -0.177 4.155 4.320 0.021 0.000 0.217 519 A C 2.141 179.762 177.584 0.062 0.000 1.181 519 A CA 1.675 53.753 52.037 0.069 0.000 0.623 519 A CB -0.559 18.470 19.000 0.049 0.000 0.818 519 A HN 0.528 nan 8.150 nan 0.000 0.443 520 E N -0.057 120.174 120.200 0.052 0.000 2.072 520 E HA -0.114 4.249 4.350 0.021 0.000 0.191 520 E C 2.360 178.986 176.600 0.044 0.000 0.985 520 E CA 1.256 57.681 56.400 0.042 0.000 0.801 520 E CB -0.669 29.052 29.700 0.035 0.000 0.750 520 E HN 0.572 nan 8.360 nan 0.000 0.452 521 A N 1.174 124.025 122.820 0.052 0.000 1.933 521 A HA -0.137 4.196 4.320 0.021 0.000 0.218 521 A C 2.343 179.947 177.584 0.034 0.000 1.175 521 A CA 1.046 53.107 52.037 0.040 0.000 0.628 521 A CB -0.637 18.392 19.000 0.048 0.000 0.814 521 A HN 0.176 nan 8.150 nan 0.000 0.444 522 I N -0.521 120.093 120.570 0.073 0.000 2.226 522 I HA -0.284 3.899 4.170 0.021 0.000 0.245 522 I C 2.452 178.604 176.117 0.058 0.000 1.100 522 I CA 1.544 62.898 61.300 0.089 0.000 1.374 522 I CB -0.275 37.822 38.000 0.163 0.000 1.057 522 I HN 0.319 nan 8.210 nan 0.000 0.413 523 K N 0.306 120.736 120.400 0.051 0.000 2.063 523 K HA -0.158 4.175 4.320 0.021 0.000 0.208 523 K C 2.057 178.673 176.600 0.028 0.000 1.048 523 K CA 1.372 57.682 56.287 0.038 0.000 0.928 523 K CB -0.263 32.258 32.500 0.034 0.000 0.713 523 K HN 0.162 nan 8.250 nan 0.000 0.442 524 V N 1.331 121.259 119.914 0.022 0.000 2.343 524 V HA -0.256 3.877 4.120 0.021 0.000 0.247 524 V C 2.365 178.463 176.094 0.007 0.000 1.051 524 V CA 1.996 64.305 62.300 0.015 0.000 1.036 524 V CB -0.690 31.141 31.823 0.013 0.000 0.654 524 V HN 0.366 nan 8.190 nan 0.000 0.451 525 A N -0.108 122.709 122.820 -0.005 0.000 1.883 525 A HA -0.178 4.154 4.320 0.021 0.000 0.217 525 A C 2.212 179.795 177.584 -0.001 0.000 1.186 525 A CA 1.879 53.902 52.037 -0.024 0.000 0.624 525 A CB -0.590 18.362 19.000 -0.079 0.000 0.822 525 A HN 0.502 nan 8.150 nan 0.000 0.444 526 L N -0.966 120.266 121.223 0.016 0.000 2.131 526 L HA -0.186 4.166 4.340 0.021 0.000 0.210 526 L C 2.911 179.795 176.870 0.023 0.000 1.092 526 L CA 1.046 55.902 54.840 0.027 0.000 0.759 526 L CB -0.412 41.670 42.059 0.037 0.000 0.903 526 L HN 0.451 nan 8.230 nan 0.000 0.435 527 A N -0.829 122.004 122.820 0.021 0.000 2.123 527 A HA -0.080 4.252 4.320 0.021 0.000 0.214 527 A C 1.096 178.692 177.584 0.020 0.000 1.152 527 A CA 0.286 52.335 52.037 0.020 0.000 0.728 527 A CB -0.453 18.559 19.000 0.019 0.000 0.814 527 A HN 0.361 nan 8.150 nan 0.000 0.464 528 N N 1.221 119.932 118.700 0.018 0.000 2.448 528 N HA 0.087 4.840 4.740 0.021 0.000 0.250 528 N C 0.835 176.360 175.510 0.025 0.000 1.136 528 N CA 0.841 53.903 53.050 0.021 0.000 0.953 528 N CB 0.594 39.092 38.487 0.018 0.000 1.251 528 N HN 0.266 nan 8.380 nan 0.000 0.502 529 T N -1.325 113.245 114.554 0.027 0.000 3.086 529 T HA 0.167 4.529 4.350 0.021 0.000 0.250 529 T C 0.282 175.003 174.700 0.034 0.000 1.074 529 T CA 0.071 62.188 62.100 0.029 0.000 0.988 529 T CB 0.196 69.079 68.868 0.026 0.000 0.988 529 T HN 0.233 nan 8.240 nan 0.000 0.530 530 D N 0.931 121.353 120.400 0.036 0.000 2.398 530 D HA 0.367 5.019 4.640 0.021 0.000 0.210 530 D C 0.978 177.308 176.300 0.050 0.000 1.094 530 D CA 0.273 54.298 54.000 0.041 0.000 0.839 530 D CB 1.124 41.946 40.800 0.037 0.000 0.963 530 D HN 0.638 nan 8.370 nan 0.000 0.506 531 G N 0.850 109.681 108.800 0.052 0.000 2.349 531 G HA2 0.337 4.309 3.960 0.021 0.000 0.294 531 G HA3 0.337 4.309 3.960 0.021 0.000 0.294 531 G C -3.157 171.779 174.900 0.060 0.000 1.380 531 G CA -0.885 44.254 45.100 0.064 0.000 0.811 531 G HN -0.288 nan 8.290 nan 0.000 0.519 532 P HA 0.443 nan 4.420 nan 0.000 0.274 532 P C -0.552 176.774 177.300 0.043 0.000 1.237 532 P CA 0.014 63.153 63.100 0.065 0.000 0.793 532 P CB 1.218 32.976 31.700 0.096 0.000 0.977 533 T N 2.011 116.567 114.554 0.002 0.000 2.840 533 T HA 0.456 4.818 4.350 0.021 0.000 0.287 533 T C -0.427 174.224 174.700 -0.080 0.000 0.991 533 T CA -0.417 61.665 62.100 -0.031 0.000 0.964 533 T CB 0.535 69.368 68.868 -0.059 0.000 0.954 533 T HN 0.271 nan 8.240 nan 0.000 0.438 534 L N 4.886 126.078 121.223 -0.053 0.000 2.282 534 L HA 0.655 5.008 4.340 0.021 0.000 0.288 534 L C -1.068 175.729 176.870 -0.121 0.000 1.033 534 L CA -0.809 53.973 54.840 -0.098 0.000 0.807 534 L CB 0.490 42.525 42.059 -0.040 0.000 1.209 534 L HN 0.647 nan 8.230 nan 0.000 0.423 535 I N 5.050 125.502 120.570 -0.197 0.000 2.354 535 I HA 0.257 4.440 4.170 0.021 0.000 0.286 535 I C -0.105 175.960 176.117 -0.086 0.000 1.007 535 I CA -0.347 60.877 61.300 -0.127 0.000 1.167 535 I CB 1.510 39.403 38.000 -0.178 0.000 1.320 535 I HN 0.615 nan 8.210 nan 0.000 0.458 536 E N 6.278 126.451 120.200 -0.046 0.000 2.052 536 E HA 0.246 4.608 4.350 0.021 0.000 0.283 536 E C -1.194 175.352 176.600 -0.089 0.000 1.071 536 E CA -0.522 55.803 56.400 -0.125 0.000 0.851 536 E CB 0.690 30.345 29.700 -0.075 0.000 1.066 536 E HN 0.613 nan 8.360 nan 0.000 0.396 537 C N 5.876 125.090 119.300 -0.143 0.000 2.273 537 C HA 0.382 4.855 4.460 0.021 0.000 0.328 537 C C -0.426 174.486 174.990 -0.130 0.000 1.275 537 C CA -0.794 58.218 59.018 -0.011 0.000 1.704 537 C CB -0.852 26.917 27.740 0.048 0.000 2.326 537 C HN 0.604 nan 8.230 nan 0.000 0.517 538 F N 5.052 125.018 119.950 0.027 0.000 2.391 538 F HA 0.656 5.196 4.527 0.021 0.000 0.359 538 F C 0.633 176.447 175.800 0.023 0.000 1.122 538 F CA -0.425 57.589 58.000 0.024 0.000 1.120 538 F CB 0.443 39.455 39.000 0.020 0.000 1.142 538 F HN 0.500 nan 8.300 nan 0.000 0.483 539 I N -0.547 120.107 120.570 0.140 0.000 3.191 539 I HA 0.931 5.113 4.170 0.021 0.000 0.313 539 I C 0.014 176.187 176.117 0.093 0.000 1.193 539 I CA -1.344 60.017 61.300 0.101 0.000 0.968 539 I CB 1.819 39.852 38.000 0.057 0.000 1.262 539 I HN 0.527 nan 8.210 nan 0.000 0.456 540 G N 1.055 109.898 108.800 0.072 0.000 2.476 540 G HA2 0.269 4.241 3.960 0.021 0.000 0.269 540 G HA3 0.269 4.241 3.960 0.021 0.000 0.269 540 G C 0.445 175.377 174.900 0.053 0.000 1.195 540 G CA -0.524 44.617 45.100 0.068 0.000 0.843 540 G HN 0.973 nan 8.290 nan 0.000 0.545 541 R N 0.130 120.664 120.500 0.057 0.000 2.091 541 R HA -0.120 4.232 4.340 0.021 0.000 0.238 541 R C 1.619 177.928 176.300 0.015 0.000 1.136 541 R CA 2.019 58.140 56.100 0.034 0.000 0.959 541 R CB -0.069 30.245 30.300 0.022 0.000 0.856 541 R HN 0.556 nan 8.270 nan 0.000 0.437 542 E N 0.250 120.457 120.200 0.012 0.000 2.489 542 E HA -0.029 4.333 4.350 0.021 0.000 0.193 542 E C -0.428 176.170 176.600 -0.003 0.000 1.057 542 E CA 0.304 56.703 56.400 -0.002 0.000 0.866 542 E CB 0.231 29.928 29.700 -0.005 0.000 0.916 542 E HN 0.251 nan 8.360 nan 0.000 0.500 543 D N 1.033 121.437 120.400 0.007 0.000 2.551 543 D HA 0.033 4.685 4.640 0.021 0.000 0.223 543 D C -0.705 175.595 176.300 0.000 0.000 1.144 543 D CA -0.303 53.700 54.000 0.005 0.000 1.025 543 D CB -0.541 40.269 40.800 0.017 0.000 1.085 543 D HN 0.177 nan 8.370 nan 0.000 0.506 544 C N 0.513 119.805 119.300 -0.014 0.000 3.108 544 C HA 0.853 5.325 4.460 0.021 0.000 0.321 544 C C 0.683 175.649 174.990 -0.040 0.000 1.357 544 C CA -0.731 58.274 59.018 -0.022 0.000 1.562 544 C CB 0.733 28.452 27.740 -0.036 0.000 2.003 544 C HN 0.472 nan 8.230 nan 0.000 0.460 545 T N -1.025 113.498 114.554 -0.051 0.000 2.903 545 T HA 0.195 4.558 4.350 0.021 0.000 0.314 545 T C 0.675 175.306 174.700 -0.116 0.000 1.078 545 T CA 0.312 62.375 62.100 -0.061 0.000 1.114 545 T CB 0.315 69.166 68.868 -0.030 0.000 0.987 545 T HN 0.820 nan 8.240 nan 0.000 0.548 546 E N 1.200 121.349 120.200 -0.085 0.000 2.153 546 E HA -0.157 4.205 4.350 0.021 0.000 0.194 546 E C 2.044 178.555 176.600 -0.148 0.000 0.988 546 E CA 1.315 57.659 56.400 -0.094 0.000 0.811 546 E CB -0.058 29.608 29.700 -0.058 0.000 0.746 546 E HN 0.789 nan 8.360 nan 0.000 0.466 547 E N 0.817 120.913 120.200 -0.174 0.000 2.077 547 E HA -0.198 4.164 4.350 0.021 0.000 0.193 547 E C 1.938 178.190 176.600 -0.580 0.000 0.989 547 E CA 0.661 56.908 56.400 -0.254 0.000 0.800 547 E CB -0.164 29.489 29.700 -0.078 0.000 0.746 547 E HN 0.105 nan 8.360 nan 0.000 0.452 548 L N 0.350 121.030 121.223 -0.906 0.000 2.042 548 L HA -0.174 4.179 4.340 0.021 0.000 0.210 548 L C 2.038 178.687 176.870 -0.368 0.000 1.076 548 L CA 1.505 55.710 54.840 -1.058 0.000 0.749 548 L CB -0.515 41.080 42.059 -0.773 0.000 0.893 548 L HN 0.025 nan 8.230 nan 0.000 0.432 549 V N 0.002 119.770 119.914 -0.244 0.000 2.287 549 V HA -0.342 3.790 4.120 0.021 0.000 0.248 549 V C 2.618 178.654 176.094 -0.096 0.000 1.053 549 V CA 2.384 64.608 62.300 -0.126 0.000 1.027 549 V CB -0.811 30.953 31.823 -0.098 0.000 0.646 549 V HN 0.490 nan 8.190 nan 0.000 0.447 550 K N -1.258 119.079 120.400 -0.104 0.000 2.025 550 K HA -0.238 4.094 4.320 0.021 0.000 0.207 550 K C 1.986 178.554 176.600 -0.054 0.000 1.049 550 K CA 1.999 58.243 56.287 -0.072 0.000 0.933 550 K CB -0.367 32.093 32.500 -0.067 0.000 0.714 550 K HN 0.613 nan 8.250 nan 0.000 0.438 551 W N 1.585 122.713 121.300 -0.288 0.000 2.358 551 W HA -0.127 4.545 4.660 0.019 0.000 0.303 551 W C 1.986 178.388 176.519 -0.195 0.000 1.208 551 W CA 1.947 59.124 57.345 -0.279 0.000 1.274 551 W CB -0.569 28.672 29.460 -0.364 0.000 1.138 551 W HN 0.098 nan 8.180 nan 0.000 0.515 552 G N 0.481 109.274 108.800 -0.012 0.000 2.422 552 G HA2 -0.285 3.687 3.960 0.021 0.000 0.218 552 G HA3 -0.285 3.687 3.960 0.021 0.000 0.218 552 G C 1.483 176.253 174.900 -0.215 0.000 1.146 552 G CA 1.125 46.134 45.100 -0.152 0.000 0.769 552 G HN 0.307 nan 8.290 nan 0.000 0.547 553 K N -0.181 120.130 120.400 -0.149 0.000 2.097 553 K HA 0.007 4.340 4.320 0.021 0.000 0.205 553 K C 2.726 179.236 176.600 -0.151 0.000 1.050 553 K CA 0.591 56.809 56.287 -0.115 0.000 0.938 553 K CB -0.058 32.398 32.500 -0.075 0.000 0.718 553 K HN 0.037 nan 8.250 nan 0.000 0.442 554 R N 0.546 120.914 120.500 -0.220 0.000 2.090 554 R HA -0.033 4.319 4.340 0.021 0.000 0.228 554 R C 2.286 178.419 176.300 -0.279 0.000 1.110 554 R CA 0.760 56.730 56.100 -0.216 0.000 0.973 554 R CB -0.790 29.374 30.300 -0.227 0.000 0.869 554 R HN 0.057 nan 8.270 nan 0.000 0.440 555 V N 1.404 121.028 119.914 -0.484 0.000 2.295 555 V HA -0.208 3.924 4.120 0.021 0.000 0.246 555 V C 2.539 178.507 176.094 -0.209 0.000 1.049 555 V CA 1.872 63.898 62.300 -0.458 0.000 1.024 555 V CB -0.828 30.493 31.823 -0.837 0.000 0.648 555 V HN 0.303 nan 8.190 nan 0.000 0.447 556 A N -0.073 122.645 122.820 -0.171 0.000 1.908 556 A HA -0.148 4.184 4.320 0.021 0.000 0.218 556 A C 2.410 179.967 177.584 -0.044 0.000 1.181 556 A CA 2.184 54.179 52.037 -0.069 0.000 0.627 556 A CB -0.773 18.215 19.000 -0.020 0.000 0.818 556 A HN 0.578 nan 8.150 nan 0.000 0.445 557 A N -0.247 122.543 122.820 -0.049 0.000 1.898 557 A HA 0.188 4.521 4.320 0.021 0.000 0.216 557 A C 2.503 180.094 177.584 0.011 0.000 1.181 557 A CA 2.031 54.058 52.037 -0.016 0.000 0.620 557 A CB -0.978 18.012 19.000 -0.017 0.000 0.819 557 A HN 1.033 nan 8.150 nan 0.000 0.442 558 A N 0.367 123.195 122.820 0.014 0.000 1.877 558 A HA -0.186 4.147 4.320 0.021 0.000 0.216 558 A C 1.890 179.526 177.584 0.086 0.000 1.186 558 A CA 1.803 53.898 52.037 0.096 0.000 0.620 558 A CB -0.642 18.420 19.000 0.104 0.000 0.822 558 A HN 0.527 nan 8.150 nan 0.000 0.443 559 N N 0.578 119.298 118.700 0.032 0.000 2.166 559 N HA -0.119 4.633 4.740 0.021 0.000 0.186 559 N C 1.786 177.299 175.510 0.006 0.000 1.019 559 N CA 1.822 54.885 53.050 0.021 0.000 0.856 559 N CB -0.377 38.104 38.487 -0.009 0.000 0.993 559 N HN 0.625 nan 8.380 nan 0.000 0.426 560 S N 0.269 115.966 115.700 -0.005 0.000 2.556 560 S HA 0.063 4.545 4.470 0.021 0.000 0.216 560 S C 0.577 175.178 174.600 0.000 0.000 0.970 560 S CA -0.652 57.538 58.200 -0.016 0.000 0.912 560 S CB 0.004 63.185 63.200 -0.032 0.000 0.790 560 S HN 0.313 nan 8.310 nan 0.000 0.504 561 R N 1.872 122.383 120.500 0.018 0.000 2.585 561 R HA 0.188 4.540 4.340 0.021 0.000 0.275 561 R C -0.667 175.637 176.300 0.008 0.000 1.018 561 R CA -0.186 55.925 56.100 0.018 0.000 1.072 561 R CB 0.192 30.511 30.300 0.033 0.000 0.953 561 R HN 0.150 nan 8.270 nan 0.000 0.419 562 K N 3.148 123.549 120.400 0.003 0.000 2.319 562 K HA 0.136 4.469 4.320 0.021 0.000 0.265 562 K C -1.946 174.651 176.600 -0.005 0.000 1.000 562 K CA -1.225 55.060 56.287 -0.002 0.000 0.943 562 K CB -0.004 32.495 32.500 -0.002 0.000 0.950 562 K HN 0.528 nan 8.250 nan 0.000 0.485 563 P HA -0.009 nan 4.420 nan 0.000 0.267 563 P C -0.793 176.499 177.300 -0.012 0.000 1.200 563 P CA -0.236 62.858 63.100 -0.010 0.000 0.772 563 P CB 0.509 32.203 31.700 -0.009 0.000 0.855 564 V N 2.417 122.321 119.914 -0.017 0.000 2.863 564 V HA 0.195 4.327 4.120 0.021 0.000 0.307 564 V C 0.768 176.852 176.094 -0.017 0.000 1.061 564 V CA -0.825 61.463 62.300 -0.019 0.000 1.024 564 V CB 1.233 33.041 31.823 -0.026 0.000 1.049 564 V HN 0.596 nan 8.190 nan 0.000 0.471 565 N N 3.010 121.700 118.700 -0.016 0.000 2.468 565 N HA 0.076 4.829 4.740 0.021 0.000 0.265 565 N C -0.386 175.114 175.510 -0.016 0.000 1.199 565 N CA 0.032 53.073 53.050 -0.014 0.000 0.928 565 N CB 0.494 38.973 38.487 -0.013 0.000 1.059 565 N HN 0.507 nan 8.380 nan 0.000 0.467 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.332 4.320 0.021 0.000 0.191 566 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543