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 2wva_1_B 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 0.000 174.489 174.600 -0.185 0.000 1.055 2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 Y N 1.136 121.465 120.300 0.048 0.000 2.457 3 Y HA 0.731 5.295 4.550 0.024 0.000 0.333 3 Y C 1.171 177.109 175.900 0.063 0.000 1.119 3 Y CA 0.045 58.187 58.100 0.068 0.000 1.143 3 Y CB 2.116 40.653 38.460 0.129 0.000 1.230 3 Y HN 1.005 nan 8.280 nan 0.000 0.469 4 T N -2.701 111.976 114.554 0.204 0.000 2.949 4 T HA 0.353 4.717 4.350 0.024 0.000 0.287 4 T C 0.880 175.676 174.700 0.160 0.000 1.034 4 T CA -0.748 61.431 62.100 0.133 0.000 1.018 4 T CB 1.064 69.975 68.868 0.071 0.000 1.135 4 T HN 0.356 nan 8.240 nan 0.000 0.532 5 V N 1.677 121.638 119.914 0.079 0.000 2.278 5 V HA -0.123 4.011 4.120 0.024 0.000 0.251 5 V C 2.874 179.020 176.094 0.087 0.000 1.062 5 V CA 2.672 64.998 62.300 0.043 0.000 1.038 5 V CB -1.512 30.308 31.823 -0.005 0.000 0.646 5 V HN 1.114 nan 8.190 nan 0.000 0.447 6 G N -0.230 108.614 108.800 0.073 0.000 2.402 6 G HA2 -0.259 3.715 3.960 0.024 0.000 0.216 6 G HA3 -0.259 3.715 3.960 0.024 0.000 0.216 6 G C 1.744 176.698 174.900 0.090 0.000 1.162 6 G CA 1.556 46.691 45.100 0.059 0.000 0.777 6 G HN 0.596 nan 8.290 nan 0.000 0.539 7 T N -2.789 111.848 114.554 0.139 0.000 3.023 7 T HA -0.049 4.316 4.350 0.024 0.000 0.266 7 T C 2.065 176.961 174.700 0.327 0.000 1.093 7 T CA 1.028 63.235 62.100 0.179 0.000 1.129 7 T CB -0.328 68.605 68.868 0.109 0.000 0.899 7 T HN 0.258 nan 8.240 nan 0.000 0.491 8 Y N 1.694 122.113 120.300 0.199 0.000 2.114 8 Y HA 0.051 4.616 4.550 0.025 0.000 0.284 8 Y C 2.178 178.065 175.900 -0.022 0.000 1.143 8 Y CA 1.206 59.330 58.100 0.039 0.000 1.135 8 Y CB -0.628 37.815 38.460 -0.027 0.000 0.980 8 Y HN 0.216 nan 8.280 nan 0.000 0.499 9 L N 0.726 122.096 121.223 0.246 0.000 2.012 9 L HA -0.175 4.180 4.340 0.024 0.000 0.210 9 L C 2.432 179.295 176.870 -0.013 0.000 1.073 9 L CA 2.324 57.222 54.840 0.097 0.000 0.748 9 L CB -1.368 40.713 42.059 0.037 0.000 0.891 9 L HN 0.269 nan 8.230 nan 0.000 0.431 10 A N -0.865 121.948 122.820 -0.012 0.000 1.908 10 A HA -0.269 4.066 4.320 0.024 0.000 0.218 10 A C 2.254 179.818 177.584 -0.033 0.000 1.181 10 A CA 1.836 53.844 52.037 -0.049 0.000 0.627 10 A CB -0.744 18.242 19.000 -0.023 0.000 0.818 10 A HN 0.595 nan 8.150 nan 0.000 0.445 11 E N -0.187 119.999 120.200 -0.023 0.000 2.047 11 E HA -0.163 4.201 4.350 0.024 0.000 0.191 11 E C 2.173 178.699 176.600 -0.124 0.000 0.987 11 E CA 1.156 57.520 56.400 -0.058 0.000 0.799 11 E CB -0.163 29.495 29.700 -0.070 0.000 0.752 11 E HN 0.346 nan 8.360 nan 0.000 0.449 12 R N 0.210 120.596 120.500 -0.190 0.000 2.091 12 R HA -0.097 4.257 4.340 0.024 0.000 0.238 12 R C 2.498 178.751 176.300 -0.078 0.000 1.136 12 R CA 1.230 57.236 56.100 -0.156 0.000 0.959 12 R CB -1.032 29.187 30.300 -0.135 0.000 0.856 12 R HN 0.347 nan 8.270 nan 0.000 0.437 13 L N -0.006 121.182 121.223 -0.059 0.000 2.093 13 L HA -0.128 4.227 4.340 0.024 0.000 0.208 13 L C 2.455 179.328 176.870 0.004 0.000 1.085 13 L CA 0.849 55.671 54.840 -0.029 0.000 0.755 13 L CB -0.529 41.501 42.059 -0.048 0.000 0.904 13 L HN -0.067 nan 8.230 nan 0.000 0.435 14 V N -0.375 119.536 119.914 -0.006 0.000 2.343 14 V HA -0.296 3.839 4.120 0.024 0.000 0.247 14 V C 2.435 178.547 176.094 0.030 0.000 1.051 14 V CA 1.646 63.953 62.300 0.011 0.000 1.036 14 V CB -0.514 31.308 31.823 -0.001 0.000 0.654 14 V HN 0.502 nan 8.190 nan 0.000 0.451 15 Q N -0.238 119.573 119.800 0.017 0.000 2.226 15 Q HA -0.123 4.231 4.340 0.024 0.000 0.204 15 Q C 2.024 178.120 176.000 0.161 0.000 0.975 15 Q CA 1.784 57.620 55.803 0.056 0.000 0.866 15 Q CB -0.191 28.554 28.738 0.012 0.000 0.915 15 Q HN 0.872 nan 8.270 nan 0.000 0.440 16 I N -4.870 115.779 120.570 0.132 0.000 3.883 16 I HA 0.356 4.541 4.170 0.024 0.000 0.326 16 I C 0.906 177.172 176.117 0.248 0.000 1.283 16 I CA 0.679 62.125 61.300 0.244 0.000 1.161 16 I CB 0.364 38.368 38.000 0.007 0.000 1.012 16 I HN 0.157 nan 8.210 nan 0.000 0.421 17 G N 1.475 110.368 108.800 0.154 0.000 2.184 17 G HA2 -0.158 3.816 3.960 0.024 0.000 0.206 17 G HA3 -0.158 3.816 3.960 0.024 0.000 0.206 17 G C -0.240 174.739 174.900 0.131 0.000 0.995 17 G CA -0.428 44.744 45.100 0.119 0.000 0.651 17 G HN 0.208 nan 8.290 nan 0.000 0.511 18 L N 0.934 122.245 121.223 0.146 0.000 2.455 18 L HA 0.444 4.798 4.340 0.024 0.000 0.272 18 L C 1.424 178.374 176.870 0.135 0.000 1.174 18 L CA 0.425 55.388 54.840 0.205 0.000 0.869 18 L CB 0.977 43.122 42.059 0.144 0.000 1.130 18 L HN 0.010 nan 8.230 nan 0.000 0.474 19 K N 2.082 122.608 120.400 0.211 0.000 2.355 19 K HA 0.250 4.584 4.320 0.024 0.000 0.198 19 K C -0.348 175.997 176.600 -0.426 0.000 1.039 19 K CA 0.072 56.328 56.287 -0.052 0.000 1.075 19 K CB 0.363 32.846 32.500 -0.028 0.000 0.870 19 K HN 0.606 nan 8.250 nan 0.000 0.540 20 H N -0.487 118.493 119.070 -0.149 0.000 3.016 20 H HA 0.376 4.946 4.556 0.024 0.000 0.362 20 H C -0.353 174.627 175.328 -0.581 0.000 1.233 20 H CA -0.960 54.788 56.048 -0.501 0.000 1.124 20 H CB 1.315 30.619 29.762 -0.765 0.000 1.850 20 H HN 0.048 nan 8.280 nan 0.000 0.549 21 H N -0.033 118.718 119.070 -0.532 0.000 2.928 21 H HA 0.491 5.061 4.556 0.024 0.000 0.371 21 H C -1.610 173.356 175.328 -0.603 0.000 1.186 21 H CA -0.907 54.869 56.048 -0.453 0.000 1.134 21 H CB 1.266 30.912 29.762 -0.193 0.000 1.824 21 H HN 0.363 nan 8.280 nan 0.000 0.554 22 F N 0.581 120.481 119.950 -0.083 0.000 2.458 22 F HA 0.723 5.265 4.527 0.024 0.000 0.330 22 F C 0.260 176.073 175.800 0.023 0.000 1.082 22 F CA -0.367 57.583 58.000 -0.084 0.000 0.995 22 F CB 2.189 41.167 39.000 -0.037 0.000 1.170 22 F HN 0.885 nan 8.300 nan 0.000 0.478 23 A N 1.220 124.157 122.820 0.195 0.000 2.594 23 A HA 0.826 5.161 4.320 0.024 0.000 0.295 23 A C -2.004 175.739 177.584 0.265 0.000 1.071 23 A CA -0.727 51.441 52.037 0.219 0.000 0.685 23 A CB 1.572 20.710 19.000 0.230 0.000 1.285 23 A HN 0.499 nan 8.150 nan 0.000 0.405 24 V N 1.324 121.360 119.914 0.204 0.000 2.525 24 V HA 0.657 4.791 4.120 0.024 0.000 0.299 24 V C 0.667 176.840 176.094 0.132 0.000 1.034 24 V CA -0.313 62.084 62.300 0.162 0.000 0.863 24 V CB 1.233 33.115 31.823 0.099 0.000 0.999 24 V HN 1.553 nan 8.190 nan 0.000 0.423 25 A N 3.430 126.311 122.820 0.103 0.000 2.483 25 A HA 0.774 5.108 4.320 0.024 0.000 0.238 25 A C 0.622 178.253 177.584 0.078 0.000 1.070 25 A CA 0.653 52.736 52.037 0.077 0.000 0.770 25 A CB 0.386 19.391 19.000 0.007 0.000 1.008 25 A HN 1.465 nan 8.150 nan 0.000 0.497 26 G N 0.333 109.195 108.800 0.102 0.000 2.703 26 G HA2 0.456 4.431 3.960 0.024 0.000 0.294 26 G HA3 0.456 4.431 3.960 0.024 0.000 0.294 26 G C -0.007 174.969 174.900 0.127 0.000 1.451 26 G CA 0.228 45.411 45.100 0.138 0.000 0.869 26 G HN 0.695 nan 8.290 nan 0.000 0.516 27 D N -0.272 120.180 120.400 0.086 0.000 2.221 27 D HA -0.203 4.452 4.640 0.024 0.000 0.204 27 D C 1.139 177.429 176.300 -0.017 0.000 0.982 27 D CA 1.326 55.313 54.000 -0.021 0.000 0.857 27 D CB -0.155 40.569 40.800 -0.127 0.000 0.934 27 D HN 0.396 nan 8.370 nan 0.000 0.475 28 Y N 0.782 121.173 120.300 0.153 0.000 2.583 28 Y HA 0.029 4.597 4.550 0.030 0.000 0.293 28 Y C 1.443 177.386 175.900 0.072 0.000 1.157 28 Y CA 1.049 59.209 58.100 0.099 0.000 1.315 28 Y CB -0.289 38.237 38.460 0.111 0.000 1.021 28 Y HN 0.216 nan 8.280 nan 0.000 0.536 29 N N -1.529 117.295 118.700 0.206 0.000 2.143 29 N HA 0.035 4.790 4.740 0.024 0.000 0.222 29 N C 0.872 176.443 175.510 0.101 0.000 1.264 29 N CA 0.158 53.292 53.050 0.139 0.000 0.897 29 N CB -0.862 37.705 38.487 0.133 0.000 1.092 29 N HN 0.240 nan 8.380 nan 0.000 0.516 30 L N -0.006 121.266 121.223 0.083 0.000 2.012 30 L HA -0.093 4.261 4.340 0.024 0.000 0.210 30 L C 1.927 178.829 176.870 0.054 0.000 1.073 30 L CA 1.212 56.087 54.840 0.059 0.000 0.748 30 L CB -0.525 41.552 42.059 0.030 0.000 0.891 30 L HN 0.028 nan 8.230 nan 0.000 0.431 31 V N -0.112 119.831 119.914 0.048 0.000 2.358 31 V HA -0.273 3.861 4.120 0.024 0.000 0.246 31 V C 2.412 178.533 176.094 0.045 0.000 1.047 31 V CA 1.529 63.853 62.300 0.041 0.000 1.035 31 V CB -0.432 31.412 31.823 0.035 0.000 0.658 31 V HN 0.316 nan 8.190 nan 0.000 0.452 32 L N -0.112 121.142 121.223 0.052 0.000 2.013 32 L HA -0.184 4.170 4.340 0.024 0.000 0.212 32 L C 2.210 179.110 176.870 0.049 0.000 1.073 32 L CA 1.970 56.836 54.840 0.043 0.000 0.753 32 L CB -0.610 41.474 42.059 0.040 0.000 0.890 32 L HN 0.212 nan 8.230 nan 0.000 0.432 33 L N -0.803 120.466 121.223 0.076 0.000 2.083 33 L HA -0.223 4.132 4.340 0.024 0.000 0.209 33 L C 2.291 179.221 176.870 0.100 0.000 1.083 33 L CA 1.308 56.216 54.840 0.114 0.000 0.752 33 L CB -0.933 41.220 42.059 0.156 0.000 0.899 33 L HN 0.298 nan 8.230 nan 0.000 0.433 34 D N 0.127 120.570 120.400 0.072 0.000 2.116 34 D HA -0.194 4.460 4.640 0.024 0.000 0.193 34 D C 1.970 178.297 176.300 0.044 0.000 0.998 34 D CA 1.178 55.210 54.000 0.054 0.000 0.836 34 D CB -0.320 40.502 40.800 0.037 0.000 0.951 34 D HN 0.336 nan 8.370 nan 0.000 0.449 35 N N 0.195 118.917 118.700 0.037 0.000 2.188 35 N HA -0.069 4.686 4.740 0.024 0.000 0.184 35 N C 2.077 177.601 175.510 0.023 0.000 1.018 35 N CA 0.401 53.467 53.050 0.027 0.000 0.858 35 N CB -0.033 38.472 38.487 0.030 0.000 0.989 35 N HN 0.218 nan 8.380 nan 0.000 0.426 36 L N 1.018 122.252 121.223 0.019 0.000 2.131 36 L HA -0.100 4.255 4.340 0.024 0.000 0.210 36 L C 2.213 179.122 176.870 0.065 0.000 1.092 36 L CA 0.684 55.521 54.840 -0.005 0.000 0.759 36 L CB -0.267 41.734 42.059 -0.096 0.000 0.903 36 L HN 0.138 nan 8.230 nan 0.000 0.435 37 L N -0.653 120.618 121.223 0.081 0.000 2.376 37 L HA -0.161 4.193 4.340 0.024 0.000 0.219 37 L C 2.302 179.192 176.870 0.034 0.000 1.133 37 L CA 0.540 55.423 54.840 0.072 0.000 0.816 37 L CB -0.171 41.933 42.059 0.075 0.000 0.933 37 L HN 0.298 nan 8.230 nan 0.000 0.449 38 L N -0.720 120.516 121.223 0.022 0.000 2.201 38 L HA -0.138 4.217 4.340 0.024 0.000 0.212 38 L C 1.178 178.043 176.870 -0.008 0.000 1.105 38 L CA 0.484 55.323 54.840 -0.000 0.000 0.775 38 L CB -0.435 41.616 42.059 -0.012 0.000 0.913 38 L HN 0.307 nan 8.230 nan 0.000 0.440 39 N N 1.027 119.728 118.700 0.002 0.000 2.406 39 N HA -0.001 4.753 4.740 0.024 0.000 0.251 39 N C 0.530 176.036 175.510 -0.007 0.000 1.069 39 N CA 0.104 53.153 53.050 -0.002 0.000 0.947 39 N CB 1.018 39.510 38.487 0.008 0.000 1.111 39 N HN 0.012 nan 8.380 nan 0.000 0.497 40 K N 2.277 122.666 120.400 -0.019 0.000 2.487 40 K HA 0.093 4.427 4.320 0.024 0.000 0.192 40 K C 0.424 176.998 176.600 -0.045 0.000 1.027 40 K CA 0.121 56.391 56.287 -0.030 0.000 1.054 40 K CB 0.283 32.767 32.500 -0.027 0.000 0.824 40 K HN 0.514 nan 8.250 nan 0.000 0.510 41 N N 1.247 119.924 118.700 -0.038 0.000 2.521 41 N HA -0.013 4.742 4.740 0.024 0.000 0.188 41 N C 0.755 176.218 175.510 -0.078 0.000 1.146 41 N CA 0.419 53.440 53.050 -0.048 0.000 0.893 41 N CB 0.133 38.604 38.487 -0.028 0.000 0.975 41 N HN 0.387 nan 8.380 nan 0.000 0.451 42 M N -1.655 117.893 119.600 -0.086 0.000 2.575 42 M HA 0.489 4.984 4.480 0.024 0.000 0.284 42 M C -1.370 174.815 176.300 -0.192 0.000 1.253 42 M CA -0.828 54.378 55.300 -0.156 0.000 0.861 42 M CB 2.561 35.122 32.600 -0.065 0.000 1.733 42 M HN -0.298 nan 8.290 nan 0.000 0.462 43 E N 1.004 120.987 120.200 -0.360 0.000 2.250 43 E HA 0.346 4.711 4.350 0.024 0.000 0.269 43 E C -1.376 174.893 176.600 -0.552 0.000 1.018 43 E CA -0.806 55.384 56.400 -0.350 0.000 0.873 43 E CB 2.102 31.613 29.700 -0.315 0.000 1.134 43 E HN 0.616 nan 8.360 nan 0.000 0.403 44 Q N 1.740 121.195 119.800 -0.575 0.000 2.340 44 Q HA 0.318 4.673 4.340 0.024 0.000 0.259 44 Q C -1.485 173.951 176.000 -0.941 0.000 0.964 44 Q CA -0.525 54.721 55.803 -0.928 0.000 0.900 44 Q CB 1.149 29.550 28.738 -0.562 0.000 1.228 44 Q HN 0.252 nan 8.270 nan 0.000 0.449 45 V N 5.251 124.600 119.914 -0.941 0.000 2.398 45 V HA 0.328 4.463 4.120 0.024 0.000 0.286 45 V C -0.916 174.876 176.094 -0.504 0.000 1.026 45 V CA -0.693 61.206 62.300 -0.670 0.000 0.868 45 V CB 0.632 32.111 31.823 -0.573 0.000 0.982 45 V HN 0.654 nan 8.190 nan 0.000 0.443 46 Y N 2.525 122.862 120.300 0.061 0.000 2.352 46 Y HA 0.622 5.186 4.550 0.024 0.000 0.326 46 Y C 0.540 176.511 175.900 0.118 0.000 1.166 46 Y CA -0.670 57.478 58.100 0.080 0.000 1.182 46 Y CB 1.205 39.684 38.460 0.031 0.000 1.216 46 Y HN 0.565 nan 8.280 nan 0.000 0.474 47 C N 0.237 119.690 119.300 0.254 0.000 2.719 47 C HA 0.353 4.827 4.460 0.024 0.000 0.327 47 C C 1.491 176.515 174.990 0.058 0.000 1.238 47 C CA -0.743 58.353 59.018 0.129 0.000 1.727 47 C CB 1.486 29.321 27.740 0.158 0.000 2.256 47 C HN 1.113 nan 8.230 nan 0.000 0.489 48 C N 1.512 120.800 119.300 -0.019 0.000 2.462 48 C HA -0.007 4.467 4.460 0.024 0.000 0.278 48 C C 1.020 176.012 174.990 0.004 0.000 1.253 48 C CA 1.105 60.106 59.018 -0.028 0.000 1.713 48 C CB -1.444 26.249 27.740 -0.077 0.000 2.049 48 C HN 1.007 nan 8.230 nan 0.000 0.477 49 N N -0.615 118.092 118.700 0.012 0.000 2.697 49 N HA 0.305 5.060 4.740 0.024 0.000 0.272 49 N C -0.358 175.164 175.510 0.020 0.000 1.381 49 N CA -0.586 52.475 53.050 0.020 0.000 0.797 49 N CB 0.417 38.918 38.487 0.024 0.000 1.523 49 N HN -0.079 nan 8.380 nan 0.000 0.518 50 E N -0.561 119.641 120.200 0.004 0.000 2.216 50 E HA 0.061 4.425 4.350 0.024 0.000 0.192 50 E C 1.339 177.911 176.600 -0.047 0.000 0.988 50 E CA 0.321 56.712 56.400 -0.015 0.000 0.834 50 E CB -0.150 29.525 29.700 -0.041 0.000 0.772 50 E HN 0.531 nan 8.360 nan 0.000 0.479 51 L N 0.961 122.161 121.223 -0.038 0.000 2.027 51 L HA -0.128 4.226 4.340 0.024 0.000 0.206 51 L C 1.338 178.168 176.870 -0.066 0.000 1.074 51 L CA 1.715 56.502 54.840 -0.087 0.000 0.745 51 L CB -0.405 41.665 42.059 0.018 0.000 0.898 51 L HN 0.020 nan 8.230 nan 0.000 0.433 52 N N -1.108 117.617 118.700 0.042 0.000 2.223 52 N HA -0.205 4.550 4.740 0.024 0.000 0.185 52 N C 2.021 177.559 175.510 0.046 0.000 1.016 52 N CA 1.421 54.523 53.050 0.088 0.000 0.863 52 N CB -1.017 37.497 38.487 0.046 0.000 0.983 52 N HN 0.543 nan 8.380 nan 0.000 0.429 53 C N 0.299 119.610 119.300 0.017 0.000 2.429 53 C HA 0.045 4.519 4.460 0.024 0.000 0.277 53 C C 2.721 177.680 174.990 -0.052 0.000 1.262 53 C CA 1.236 60.269 59.018 0.026 0.000 1.733 53 C CB -1.271 26.512 27.740 0.072 0.000 2.010 53 C HN 0.507 nan 8.230 nan 0.000 0.483 54 G N -0.725 108.015 108.800 -0.099 0.000 2.418 54 G HA2 -0.153 3.821 3.960 0.024 0.000 0.217 54 G HA3 -0.153 3.821 3.960 0.024 0.000 0.217 54 G C 1.320 176.145 174.900 -0.124 0.000 1.158 54 G CA 0.822 45.827 45.100 -0.159 0.000 0.771 54 G HN 0.483 nan 8.290 nan 0.000 0.545 55 F N 1.726 121.665 119.950 -0.018 0.000 2.325 55 F HA 0.068 4.611 4.527 0.026 0.000 0.299 55 F C 2.979 178.719 175.800 -0.099 0.000 1.090 55 F CA 0.777 58.782 58.000 0.010 0.000 1.392 55 F CB -0.409 38.609 39.000 0.030 0.000 1.053 55 F HN 0.079 nan 8.300 nan 0.000 0.521 56 S N 0.126 115.801 115.700 -0.041 0.000 2.356 56 S HA -0.175 4.310 4.470 0.024 0.000 0.223 56 S C 2.444 176.655 174.600 -0.647 0.000 1.032 56 S CA 1.107 59.094 58.200 -0.355 0.000 1.005 56 S CB -0.736 62.177 63.200 -0.477 0.000 0.867 56 S HN 0.349 nan 8.310 nan 0.000 0.449 57 A N 1.675 124.132 122.820 -0.605 0.000 1.908 57 A HA -0.175 4.159 4.320 0.024 0.000 0.218 57 A C 2.095 179.698 177.584 0.032 0.000 1.181 57 A CA 1.580 53.457 52.037 -0.266 0.000 0.627 57 A CB -0.629 18.349 19.000 -0.038 0.000 0.818 57 A HN 0.452 nan 8.150 nan 0.000 0.445 58 E N -0.258 119.997 120.200 0.092 0.000 2.097 58 E HA -0.189 4.175 4.350 0.024 0.000 0.196 58 E C 2.123 178.880 176.600 0.262 0.000 1.000 58 E CA 1.502 58.038 56.400 0.226 0.000 0.804 58 E CB -0.472 29.471 29.700 0.405 0.000 0.740 58 E HN 0.528 nan 8.360 nan 0.000 0.454 59 G N -0.594 108.328 108.800 0.204 0.000 2.403 59 G HA2 -0.273 3.702 3.960 0.024 0.000 0.216 59 G HA3 -0.273 3.702 3.960 0.024 0.000 0.216 59 G C 1.500 176.540 174.900 0.234 0.000 1.154 59 G CA 0.647 45.878 45.100 0.218 0.000 0.784 59 G HN 0.344 nan 8.290 nan 0.000 0.538 60 Y N 1.911 122.221 120.300 0.017 0.000 2.181 60 Y HA -0.025 4.540 4.550 0.024 0.000 0.288 60 Y C 2.913 178.848 175.900 0.058 0.000 1.146 60 Y CA 1.401 59.519 58.100 0.029 0.000 1.164 60 Y CB -0.135 38.414 38.460 0.148 0.000 0.982 60 Y HN 0.244 nan 8.280 nan 0.000 0.515 61 A N 0.268 123.230 122.820 0.236 0.000 1.972 61 A HA -0.182 4.153 4.320 0.024 0.000 0.219 61 A C 2.220 179.860 177.584 0.093 0.000 1.169 61 A CA 1.609 53.738 52.037 0.153 0.000 0.635 61 A CB -0.542 18.552 19.000 0.158 0.000 0.810 61 A HN 0.527 nan 8.150 nan 0.000 0.446 62 R N -0.618 119.979 120.500 0.161 0.000 2.120 62 R HA -0.033 4.322 4.340 0.024 0.000 0.234 62 R C 2.286 178.669 176.300 0.138 0.000 1.123 62 R CA 1.131 57.356 56.100 0.208 0.000 0.975 62 R CB -0.301 30.212 30.300 0.355 0.000 0.866 62 R HN 0.522 nan 8.270 nan 0.000 0.446 63 A N 0.611 123.380 122.820 -0.085 0.000 1.943 63 A HA 0.000 4.335 4.320 0.024 0.000 0.213 63 A C 1.589 178.980 177.584 -0.323 0.000 1.181 63 A CA 0.860 52.643 52.037 -0.424 0.000 0.653 63 A CB 0.290 18.739 19.000 -0.919 0.000 0.833 63 A HN 0.008 nan 8.150 nan 0.000 0.451 64 K N -2.151 118.062 120.400 -0.312 0.000 2.402 64 K HA 0.278 4.613 4.320 0.024 0.000 0.203 64 K C 1.070 177.628 176.600 -0.070 0.000 1.077 64 K CA 0.803 56.945 56.287 -0.242 0.000 1.051 64 K CB 1.175 33.436 32.500 -0.397 0.000 0.907 64 K HN 0.656 nan 8.250 nan 0.000 0.554 65 G N 1.231 110.015 108.800 -0.026 0.000 2.279 65 G HA2 -0.219 3.756 3.960 0.024 0.000 0.223 65 G HA3 -0.219 3.756 3.960 0.024 0.000 0.223 65 G C 0.220 175.156 174.900 0.061 0.000 1.015 65 G CA 0.069 45.183 45.100 0.022 0.000 0.621 65 G HN 0.620 nan 8.290 nan 0.000 0.506 66 A N -1.041 121.841 122.820 0.104 0.000 2.588 66 A HA 1.163 5.497 4.320 0.024 0.000 0.290 66 A C -0.286 177.448 177.584 0.250 0.000 1.136 66 A CA 0.710 52.826 52.037 0.130 0.000 0.681 66 A CB 0.835 19.890 19.000 0.092 0.000 1.282 66 A HN 2.304 nan 8.150 nan 0.000 0.421 67 A N -1.309 121.641 122.820 0.217 0.000 2.566 67 A HA 0.989 5.324 4.320 0.024 0.000 0.290 67 A C -0.815 176.865 177.584 0.159 0.000 1.071 67 A CA 0.071 52.270 52.037 0.272 0.000 0.658 67 A CB 0.443 19.655 19.000 0.354 0.000 1.285 67 A HN 2.658 nan 8.150 nan 0.000 0.427 68 A N -0.526 122.393 122.820 0.165 0.000 2.455 68 A HA 0.959 5.293 4.320 0.024 0.000 0.300 68 A C -0.444 177.261 177.584 0.201 0.000 1.040 68 A CA 0.120 52.235 52.037 0.130 0.000 0.697 68 A CB 1.342 20.383 19.000 0.068 0.000 1.265 68 A HN 2.552 nan 8.150 nan 0.000 0.407 69 A N 1.265 124.172 122.820 0.146 0.000 2.356 69 A HA 0.720 5.054 4.320 0.024 0.000 0.310 69 A C -1.033 176.618 177.584 0.113 0.000 1.075 69 A CA -0.484 51.651 52.037 0.163 0.000 0.746 69 A CB 1.356 20.423 19.000 0.110 0.000 1.221 69 A HN 1.379 nan 8.150 nan 0.000 0.443 70 V N 3.271 123.267 119.914 0.137 0.000 2.409 70 V HA 0.646 4.781 4.120 0.024 0.000 0.291 70 V C 0.138 176.293 176.094 0.101 0.000 1.020 70 V CA -0.388 61.972 62.300 0.100 0.000 0.848 70 V CB 0.939 32.830 31.823 0.113 0.000 0.990 70 V HN 1.153 nan 8.190 nan 0.000 0.430 71 V N 1.504 121.459 119.914 0.068 0.000 3.158 71 V HA 0.788 4.923 4.120 0.024 0.000 0.311 71 V C -0.215 175.922 176.094 0.072 0.000 1.181 71 V CA -0.608 61.727 62.300 0.058 0.000 1.054 71 V CB 2.005 33.834 31.823 0.010 0.000 1.085 71 V HN 0.690 nan 8.190 nan 0.000 0.446 72 T N -0.128 114.472 114.554 0.076 0.000 2.927 72 T HA 0.482 4.846 4.350 0.024 0.000 0.281 72 T C -0.844 173.927 174.700 0.118 0.000 0.998 72 T CA -0.200 61.993 62.100 0.155 0.000 1.019 72 T CB 0.676 69.667 68.868 0.205 0.000 1.061 72 T HN 0.789 nan 8.240 nan 0.000 0.518 73 Y N 3.059 123.387 120.300 0.046 0.000 2.721 73 Y HA 0.252 4.815 4.550 0.021 0.000 0.329 73 Y C 1.571 177.424 175.900 -0.077 0.000 1.211 73 Y CA 1.661 59.688 58.100 -0.122 0.000 1.512 73 Y CB -0.180 37.982 38.460 -0.497 0.000 1.249 73 Y HN 0.973 nan 8.280 nan 0.000 0.549 74 S N 1.818 117.109 115.700 -0.682 0.000 3.686 74 S HA -0.318 4.166 4.470 0.024 0.000 0.247 74 S C 1.400 175.841 174.600 -0.266 0.000 1.674 74 S CA 2.448 60.342 58.200 -0.511 0.000 3.746 74 S CB -1.851 61.142 63.200 -0.344 0.000 0.692 74 S HN 1.316 nan 8.310 nan 0.000 0.466 75 V N 0.893 120.681 119.914 -0.211 0.000 2.626 75 V HA 0.266 4.400 4.120 0.024 0.000 0.252 75 V C 2.299 178.288 176.094 -0.175 0.000 1.067 75 V CA 2.495 64.680 62.300 -0.192 0.000 1.081 75 V CB -1.438 30.212 31.823 -0.288 0.000 0.686 75 V HN 0.819 nan 8.190 nan 0.000 0.468 76 G N -0.275 108.418 108.800 -0.178 0.000 2.447 76 G HA2 0.126 4.101 3.960 0.024 0.000 0.211 76 G HA3 0.126 4.101 3.960 0.024 0.000 0.211 76 G C 1.694 176.469 174.900 -0.208 0.000 1.184 76 G CA 0.803 45.822 45.100 -0.136 0.000 0.813 76 G HN 0.743 nan 8.290 nan 0.000 0.540 77 A N 0.590 123.226 122.820 -0.306 0.000 1.877 77 A HA 0.075 4.409 4.320 0.024 0.000 0.216 77 A C 2.366 179.405 177.584 -0.908 0.000 1.186 77 A CA 1.413 53.130 52.037 -0.533 0.000 0.620 77 A CB -0.521 18.155 19.000 -0.541 0.000 0.822 77 A HN 0.270 nan 8.150 nan 0.000 0.443 78 L N 0.873 121.665 121.223 -0.720 0.000 2.012 78 L HA -0.212 4.142 4.340 0.024 0.000 0.210 78 L C 3.047 179.774 176.870 -0.238 0.000 1.073 78 L CA 2.528 57.044 54.840 -0.539 0.000 0.748 78 L CB -0.777 41.168 42.059 -0.191 0.000 0.891 78 L HN 0.594 nan 8.230 nan 0.000 0.431 79 S N -1.117 114.487 115.700 -0.160 0.000 2.383 79 S HA -0.114 4.370 4.470 0.024 0.000 0.227 79 S C 2.145 176.707 174.600 -0.064 0.000 1.026 79 S CA 0.708 58.878 58.200 -0.049 0.000 0.981 79 S CB -0.827 62.355 63.200 -0.029 0.000 0.818 79 S HN 0.335 nan 8.310 nan 0.000 0.472 80 A N 1.365 124.101 122.820 -0.139 0.000 1.978 80 A HA 0.055 4.390 4.320 0.024 0.000 0.220 80 A C 1.844 179.433 177.584 0.009 0.000 1.170 80 A CA 1.265 53.234 52.037 -0.113 0.000 0.636 80 A CB -1.061 17.878 19.000 -0.102 0.000 0.810 80 A HN 0.467 nan 8.150 nan 0.000 0.448 81 F N 0.608 120.528 119.950 -0.050 0.000 2.154 81 F HA -0.194 4.353 4.527 0.033 0.000 0.301 81 F C 2.172 177.954 175.800 -0.030 0.000 1.087 81 F CA 1.207 59.182 58.000 -0.042 0.000 1.274 81 F CB -0.960 38.028 39.000 -0.021 0.000 1.009 81 F HN 0.327 nan 8.300 nan 0.000 0.485 82 D N 0.007 120.531 120.400 0.207 0.000 2.123 82 D HA -0.153 4.502 4.640 0.024 0.000 0.196 82 D C 2.240 178.568 176.300 0.046 0.000 0.992 82 D CA 1.417 55.581 54.000 0.273 0.000 0.833 82 D CB -0.155 40.823 40.800 0.296 0.000 0.954 82 D HN 0.207 nan 8.370 nan 0.000 0.455 83 A N 0.442 123.046 122.820 -0.361 0.000 1.929 83 A HA -0.075 4.259 4.320 0.024 0.000 0.216 83 A C 2.243 179.613 177.584 -0.357 0.000 1.176 83 A CA 0.636 52.184 52.037 -0.814 0.000 0.628 83 A CB -0.358 17.991 19.000 -1.085 0.000 0.816 83 A HN 0.233 nan 8.150 nan 0.000 0.444 84 I N 0.244 120.705 120.570 -0.182 0.000 2.252 84 I HA -0.164 4.021 4.170 0.024 0.000 0.245 84 I C 2.695 178.672 176.117 -0.233 0.000 1.102 84 I CA 1.410 62.645 61.300 -0.108 0.000 1.385 84 I CB -1.995 36.027 38.000 0.037 0.000 1.064 84 I HN 0.332 nan 8.210 nan 0.000 0.414 85 G N 0.836 109.430 108.800 -0.343 0.000 2.469 85 G HA2 -0.234 3.741 3.960 0.024 0.000 0.219 85 G HA3 -0.234 3.741 3.960 0.024 0.000 0.219 85 G C 1.767 175.831 174.900 -1.393 0.000 1.150 85 G CA 1.003 45.685 45.100 -0.696 0.000 0.763 85 G HN 0.481 nan 8.290 nan 0.000 0.561 86 G N 1.075 108.877 108.800 -1.663 0.000 2.440 86 G HA2 0.016 3.990 3.960 0.024 0.000 0.218 86 G HA3 0.016 3.990 3.960 0.024 0.000 0.218 86 G C 2.060 176.673 174.900 -0.478 0.000 1.154 86 G CA 1.571 45.776 45.100 -1.492 0.000 0.767 86 G HN 0.688 nan 8.290 nan 0.000 0.552 87 A N -0.321 122.348 122.820 -0.251 0.000 1.933 87 A HA -0.011 4.324 4.320 0.024 0.000 0.218 87 A C 2.200 179.726 177.584 -0.097 0.000 1.175 87 A CA 1.637 53.624 52.037 -0.084 0.000 0.628 87 A CB -0.607 18.377 19.000 -0.026 0.000 0.814 87 A HN 0.449 nan 8.150 nan 0.000 0.444 88 Y N 0.548 120.701 120.300 -0.246 0.000 2.181 88 Y HA -0.102 4.470 4.550 0.036 0.000 0.288 88 Y C 2.658 178.472 175.900 -0.143 0.000 1.146 88 Y CA 1.244 59.234 58.100 -0.183 0.000 1.164 88 Y CB -0.439 37.900 38.460 -0.203 0.000 0.982 88 Y HN 0.306 nan 8.280 nan 0.000 0.515 89 A N -0.301 122.539 122.820 0.033 0.000 2.015 89 A HA -0.112 4.223 4.320 0.024 0.000 0.219 89 A C 1.697 179.295 177.584 0.025 0.000 1.163 89 A CA 1.735 53.836 52.037 0.107 0.000 0.646 89 A CB -0.327 18.813 19.000 0.234 0.000 0.806 89 A HN 0.494 nan 8.150 nan 0.000 0.448 90 E N 0.335 120.513 120.200 -0.036 0.000 2.499 90 E HA 0.055 4.419 4.350 0.024 0.000 0.199 90 E C -0.640 175.933 176.600 -0.045 0.000 1.016 90 E CA -0.315 56.067 56.400 -0.031 0.000 0.933 90 E CB -0.225 29.459 29.700 -0.027 0.000 1.050 90 E HN 0.588 nan 8.360 nan 0.000 0.462 91 N N 0.935 119.570 118.700 -0.109 0.000 2.714 91 N HA -0.210 4.545 4.740 0.024 0.000 0.253 91 N C -0.718 174.737 175.510 -0.092 0.000 1.024 91 N CA 0.672 53.635 53.050 -0.145 0.000 0.726 91 N CB -1.428 36.989 38.487 -0.117 0.000 0.908 91 N HN 0.229 nan 8.380 nan 0.000 0.542 92 L N 0.283 121.461 121.223 -0.074 0.000 2.356 92 L HA 0.418 4.772 4.340 0.024 0.000 0.277 92 L C -2.122 174.732 176.870 -0.026 0.000 0.996 92 L CA -1.800 53.029 54.840 -0.019 0.000 0.822 92 L CB 2.222 44.307 42.059 0.043 0.000 1.256 92 L HN -0.214 nan 8.230 nan 0.000 0.413 93 P HA 0.086 nan 4.420 nan 0.000 0.244 93 P C -0.581 176.731 177.300 0.021 0.000 1.769 93 P CA -0.026 63.062 63.100 -0.019 0.000 1.102 93 P CB 0.114 31.798 31.700 -0.028 0.000 1.937 94 V N 4.475 124.406 119.914 0.029 0.000 2.465 94 V HA 0.270 4.404 4.120 0.024 0.000 0.279 94 V C 0.694 176.814 176.094 0.043 0.000 1.045 94 V CA -0.454 61.879 62.300 0.055 0.000 0.938 94 V CB 1.319 33.177 31.823 0.059 0.000 0.986 94 V HN 0.279 nan 8.190 nan 0.000 0.467 95 I N 5.874 126.472 120.570 0.047 0.000 2.307 95 I HA 0.310 4.494 4.170 0.024 0.000 0.289 95 I C -0.436 175.705 176.117 0.040 0.000 1.021 95 I CA -0.425 60.893 61.300 0.029 0.000 1.224 95 I CB 1.346 39.349 38.000 0.004 0.000 1.376 95 I HN 0.419 nan 8.210 nan 0.000 0.470 96 L N 8.908 130.165 121.223 0.056 0.000 2.264 96 L HA 0.539 4.893 4.340 0.024 0.000 0.289 96 L C -0.703 176.150 176.870 -0.028 0.000 1.044 96 L CA 0.103 54.983 54.840 0.067 0.000 0.807 96 L CB 0.681 42.844 42.059 0.175 0.000 1.192 96 L HN 0.385 nan 8.230 nan 0.000 0.425 97 I N 4.268 124.811 120.570 -0.046 0.000 2.378 97 I HA 0.437 4.622 4.170 0.024 0.000 0.291 97 I C 0.007 176.073 176.117 -0.084 0.000 0.992 97 I CA -0.034 61.192 61.300 -0.124 0.000 1.154 97 I CB 1.846 39.793 38.000 -0.088 0.000 1.315 97 I HN 0.595 nan 8.210 nan 0.000 0.448 98 S N 3.907 119.520 115.700 -0.146 0.000 2.501 98 S HA 0.776 5.260 4.470 0.024 0.000 0.301 98 S C 0.168 174.772 174.600 0.006 0.000 1.096 98 S CA -0.621 57.563 58.200 -0.027 0.000 1.063 98 S CB 1.148 64.370 63.200 0.037 0.000 1.042 98 S HN 0.806 nan 8.310 nan 0.000 0.494 99 G N 1.979 110.827 108.800 0.080 0.000 2.594 99 G HA2 0.569 4.544 3.960 0.024 0.000 0.243 99 G HA3 0.569 4.544 3.960 0.024 0.000 0.243 99 G C -0.151 174.787 174.900 0.064 0.000 1.229 99 G CA 0.134 45.300 45.100 0.109 0.000 0.843 99 G HN 1.163 nan 8.290 nan 0.000 0.578 100 A N 1.711 124.489 122.820 -0.071 0.000 2.593 100 A HA 0.890 5.225 4.320 0.024 0.000 0.290 100 A C -2.916 174.365 177.584 -0.504 0.000 1.126 100 A CA -1.367 50.417 52.037 -0.422 0.000 0.695 100 A CB 1.265 20.148 19.000 -0.195 0.000 1.290 100 A HN 0.510 nan 8.150 nan 0.000 0.414 101 P HA 0.015 nan 4.420 nan 0.000 0.268 101 P C -0.272 176.963 177.300 -0.109 0.000 1.208 101 P CA -0.269 62.524 63.100 -0.513 0.000 0.777 101 P CB 0.323 31.479 31.700 -0.907 0.000 0.875 102 N N 2.939 121.651 118.700 0.020 0.000 2.225 102 N HA -0.135 4.620 4.740 0.024 0.000 0.257 102 N C 0.999 176.558 175.510 0.081 0.000 1.252 102 N CA 0.293 53.380 53.050 0.062 0.000 0.833 102 N CB 0.276 38.801 38.487 0.064 0.000 1.068 102 N HN 0.374 nan 8.380 nan 0.000 0.468 103 N N 3.460 122.245 118.700 0.142 0.000 2.550 103 N HA -0.113 4.641 4.740 0.024 0.000 0.186 103 N C 0.366 175.986 175.510 0.183 0.000 1.110 103 N CA 0.788 53.976 53.050 0.230 0.000 0.912 103 N CB -0.254 38.330 38.487 0.162 0.000 0.968 103 N HN 0.465 nan 8.380 nan 0.000 0.448 104 N N 0.639 119.407 118.700 0.113 0.000 2.457 104 N HA -0.059 4.695 4.740 0.024 0.000 0.180 104 N C 0.082 175.636 175.510 0.072 0.000 1.050 104 N CA 0.618 53.721 53.050 0.089 0.000 0.906 104 N CB 0.038 38.579 38.487 0.090 0.000 0.968 104 N HN 0.351 nan 8.380 nan 0.000 0.445 105 D N -0.099 120.333 120.400 0.052 0.000 2.355 105 D HA -0.012 4.643 4.640 0.024 0.000 0.218 105 D C 0.357 176.598 176.300 -0.099 0.000 1.004 105 D CA 0.389 54.394 54.000 0.008 0.000 0.880 105 D CB 0.112 40.905 40.800 -0.011 0.000 0.911 105 D HN 0.325 nan 8.370 nan 0.000 0.528 106 H N 0.538 119.594 119.070 -0.024 0.000 2.652 106 H HA 0.276 4.844 4.556 0.021 0.000 0.349 106 H C 1.025 176.306 175.328 -0.078 0.000 1.099 106 H CA 0.133 56.163 56.048 -0.029 0.000 1.417 106 H CB 1.103 30.774 29.762 -0.153 0.000 1.457 106 H HN -0.039 nan 8.280 nan 0.000 0.568 107 A N 2.083 124.927 122.820 0.040 0.000 2.596 107 A HA -0.211 4.124 4.320 0.024 0.000 0.300 107 A C 1.247 178.781 177.584 -0.084 0.000 1.495 107 A CA 1.170 53.192 52.037 -0.025 0.000 0.769 107 A CB -1.775 17.213 19.000 -0.021 0.000 1.047 107 A HN 0.870 nan 8.150 nan 0.000 0.436 108 A N -1.192 121.527 122.820 -0.168 0.000 2.498 108 A HA 0.591 4.926 4.320 0.024 0.000 0.238 108 A C 2.063 179.453 177.584 -0.324 0.000 1.225 108 A CA 1.245 53.078 52.037 -0.340 0.000 0.978 108 A CB -0.195 18.392 19.000 -0.688 0.000 1.142 108 A HN 2.623 nan 8.150 nan 0.000 0.552 109 G N 0.220 108.927 108.800 -0.156 0.000 2.225 109 G HA2 -0.236 3.739 3.960 0.024 0.000 0.264 109 G HA3 -0.236 3.739 3.960 0.024 0.000 0.264 109 G C -0.261 174.719 174.900 0.134 0.000 1.060 109 G CA 0.425 45.516 45.100 -0.015 0.000 0.833 109 G HN 0.816 nan 8.290 nan 0.000 0.498 110 H N -1.125 118.000 119.070 0.093 0.000 2.459 110 H HA 0.479 5.049 4.556 0.025 0.000 0.332 110 H C 0.133 175.577 175.328 0.193 0.000 1.094 110 H CA -1.229 54.891 56.048 0.120 0.000 1.224 110 H CB 1.995 31.823 29.762 0.110 0.000 1.449 110 H HN 0.121 nan 8.280 nan 0.000 0.484 111 V N 5.752 125.831 119.914 0.276 0.000 2.498 111 V HA 0.150 4.284 4.120 0.024 0.000 0.279 111 V C 0.148 176.397 176.094 0.258 0.000 1.048 111 V CA -0.269 62.185 62.300 0.257 0.000 0.967 111 V CB 0.800 32.719 31.823 0.159 0.000 0.988 111 V HN 0.524 nan 8.190 nan 0.000 0.473 112 L N 4.571 125.985 121.223 0.317 0.000 2.354 112 L HA 0.554 4.909 4.340 0.024 0.000 0.269 112 L C 0.214 177.213 176.870 0.214 0.000 1.005 112 L CA -1.017 53.950 54.840 0.211 0.000 0.819 112 L CB 1.888 43.959 42.059 0.020 0.000 1.311 112 L HN 0.794 nan 8.230 nan 0.000 0.423 113 H N 1.536 120.666 119.070 0.099 0.000 2.929 113 H HA -0.043 4.529 4.556 0.027 0.000 0.358 113 H C 0.002 175.447 175.328 0.195 0.000 1.111 113 H CA 0.448 56.516 56.048 0.034 0.000 1.409 113 H CB 0.343 29.983 29.762 -0.204 0.000 1.373 113 H HN 0.750 nan 8.280 nan 0.000 0.610 114 H N -1.584 117.606 119.070 0.201 0.000 3.641 114 H HA -0.181 4.389 4.556 0.023 0.000 0.193 114 H C 0.456 175.922 175.328 0.229 0.000 1.013 114 H CA 0.988 57.150 56.048 0.189 0.000 1.212 114 H CB -1.760 28.132 29.762 0.217 0.000 1.089 114 H HN 0.930 nan 8.280 nan 0.000 0.339 115 A N 0.075 123.130 122.820 0.391 0.000 2.352 115 A HA 0.682 5.016 4.320 0.024 0.000 0.299 115 A C 1.532 179.285 177.584 0.282 0.000 1.160 115 A CA -0.126 52.195 52.037 0.473 0.000 0.933 115 A CB 0.483 19.915 19.000 0.721 0.000 1.387 115 A HN 0.105 nan 8.150 nan 0.000 0.487 116 L N -0.305 121.026 121.223 0.181 0.000 2.395 116 L HA 0.171 4.525 4.340 0.024 0.000 0.218 116 L C 1.733 178.626 176.870 0.039 0.000 1.130 116 L CA 1.201 56.041 54.840 -0.000 0.000 0.826 116 L CB -0.240 41.687 42.059 -0.219 0.000 0.941 116 L HN 1.186 nan 8.230 nan 0.000 0.451 117 G N -0.351 108.508 108.800 0.098 0.000 2.179 117 G HA2 -0.223 3.752 3.960 0.024 0.000 0.220 117 G HA3 -0.223 3.752 3.960 0.024 0.000 0.220 117 G C 0.303 175.231 174.900 0.046 0.000 0.990 117 G CA -0.126 45.024 45.100 0.083 0.000 0.646 117 G HN 0.321 nan 8.290 nan 0.000 0.517 118 K N -0.053 120.349 120.400 0.004 0.000 2.399 118 K HA 0.628 4.963 4.320 0.024 0.000 0.247 118 K C 1.417 177.966 176.600 -0.087 0.000 1.036 118 K CA 0.102 56.366 56.287 -0.039 0.000 0.977 118 K CB 0.441 32.898 32.500 -0.072 0.000 1.272 118 K HN 0.219 nan 8.250 nan 0.000 0.501 119 T N -2.731 111.740 114.554 -0.137 0.000 3.214 119 T HA 0.119 4.483 4.350 0.024 0.000 0.264 119 T C -0.302 174.093 174.700 -0.509 0.000 1.012 119 T CA -0.414 61.567 62.100 -0.199 0.000 0.901 119 T CB -0.212 68.628 68.868 -0.046 0.000 1.070 119 T HN 0.347 nan 8.240 nan 0.000 0.561 120 D N 0.361 120.389 120.400 -0.619 0.000 2.375 120 D HA 0.268 4.923 4.640 0.024 0.000 0.247 120 D C -1.006 174.941 176.300 -0.587 0.000 1.061 120 D CA -0.649 53.069 54.000 -0.471 0.000 0.834 120 D CB 1.450 42.179 40.800 -0.120 0.000 1.247 120 D HN 0.250 nan 8.370 nan 0.000 0.489 121 Y N 1.554 121.984 120.300 0.216 0.000 2.716 121 Y HA 0.157 4.722 4.550 0.026 0.000 0.260 121 Y C 1.119 177.147 175.900 0.212 0.000 1.141 121 Y CA -0.368 57.852 58.100 0.200 0.000 1.168 121 Y CB 0.091 38.513 38.460 -0.064 0.000 1.189 121 Y HN 0.544 nan 8.280 nan 0.000 0.549 122 H N -1.151 118.055 119.070 0.227 0.000 2.563 122 H HA -0.022 4.531 4.556 -0.005 0.000 0.264 122 H C 1.805 177.218 175.328 0.142 0.000 0.957 122 H CA 0.706 56.873 56.048 0.198 0.000 1.173 122 H CB 0.213 30.075 29.762 0.166 0.000 1.420 122 H HN 0.436 nan 8.280 nan 0.000 0.551 123 Y N -0.661 119.780 120.300 0.235 0.000 2.242 123 Y HA -0.158 4.395 4.550 0.005 0.000 0.291 123 Y C 2.359 178.315 175.900 0.093 0.000 1.137 123 Y CA 1.241 59.428 58.100 0.146 0.000 1.181 123 Y CB -0.708 37.818 38.460 0.110 0.000 0.989 123 Y HN 0.234 nan 8.280 nan 0.000 0.527 124 Q N 0.559 120.066 119.800 -0.488 0.000 2.050 124 Q HA -0.195 4.160 4.340 0.024 0.000 0.202 124 Q C 2.248 178.166 176.000 -0.136 0.000 0.980 124 Q CA 1.866 57.530 55.803 -0.231 0.000 0.840 124 Q CB -0.275 28.225 28.738 -0.396 0.000 0.898 124 Q HN 0.568 nan 8.270 nan 0.000 0.424 125 L N 1.345 122.466 121.223 -0.170 0.000 1.990 125 L HA -0.243 4.112 4.340 0.024 0.000 0.213 125 L C 1.848 178.550 176.870 -0.280 0.000 1.072 125 L CA 2.202 56.873 54.840 -0.281 0.000 0.755 125 L CB -0.568 41.342 42.059 -0.249 0.000 0.889 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 E N -0.958 119.158 120.200 -0.140 0.000 2.085 126 E HA -0.281 4.083 4.350 0.024 0.000 0.194 126 E C 2.159 178.692 176.600 -0.110 0.000 0.994 126 E CA 1.922 58.298 56.400 -0.040 0.000 0.801 126 E CB -0.305 29.461 29.700 0.110 0.000 0.743 126 E HN 0.572 nan 8.360 nan 0.000 0.453 127 M N 0.389 119.925 119.600 -0.106 0.000 2.117 127 M HA -0.150 4.344 4.480 0.024 0.000 0.262 127 M C 2.519 178.494 176.300 -0.542 0.000 1.065 127 M CA 1.486 56.672 55.300 -0.191 0.000 1.114 127 M CB -0.252 32.362 32.600 0.023 0.000 1.361 127 M HN 0.132 nan 8.290 nan 0.000 0.408 128 A N 0.445 122.799 122.820 -0.776 0.000 1.972 128 A HA -0.159 4.175 4.320 0.024 0.000 0.219 128 A C 2.066 179.312 177.584 -0.563 0.000 1.169 128 A CA 1.558 52.973 52.037 -1.037 0.000 0.635 128 A CB -0.551 17.649 19.000 -1.334 0.000 0.810 128 A HN 0.437 nan 8.150 nan 0.000 0.446 129 K N 0.045 120.222 120.400 -0.372 0.000 2.211 129 K HA -0.106 4.228 4.320 0.024 0.000 0.204 129 K C 1.259 177.734 176.600 -0.209 0.000 1.047 129 K CA 1.135 57.295 56.287 -0.212 0.000 0.935 129 K CB -0.193 32.234 32.500 -0.123 0.000 0.728 129 K HN 0.464 nan 8.250 nan 0.000 0.452 130 N N 1.132 119.678 118.700 -0.255 0.000 2.459 130 N HA -0.082 4.673 4.740 0.024 0.000 0.181 130 N C 1.424 176.745 175.510 -0.315 0.000 1.046 130 N CA 1.078 53.988 53.050 -0.233 0.000 0.904 130 N CB 0.247 38.618 38.487 -0.193 0.000 0.964 130 N HN 0.409 nan 8.380 nan 0.000 0.444 131 I N -2.825 117.525 120.570 -0.368 0.000 3.994 131 I HA 0.260 4.445 4.170 0.024 0.000 0.323 131 I C -0.372 175.566 176.117 -0.298 0.000 1.501 131 I CA -0.455 60.589 61.300 -0.427 0.000 1.112 131 I CB 0.535 38.328 38.000 -0.345 0.000 1.254 131 I HN -0.238 nan 8.210 nan 0.000 0.495 132 T N -2.742 111.707 114.554 -0.174 0.000 2.887 132 T HA 0.750 5.115 4.350 0.024 0.000 0.292 132 T C 0.604 175.402 174.700 0.162 0.000 1.087 132 T CA -0.082 62.059 62.100 0.068 0.000 1.009 132 T CB 2.411 71.288 68.868 0.016 0.000 1.203 132 T HN 0.018 nan 8.240 nan 0.000 0.518 133 A N 0.094 123.026 122.820 0.186 0.000 2.178 133 A HA 0.764 5.099 4.320 0.024 0.000 0.211 133 A C 1.032 178.648 177.584 0.053 0.000 1.157 133 A CA 0.516 52.629 52.037 0.127 0.000 0.780 133 A CB -0.565 18.459 19.000 0.040 0.000 0.828 133 A HN 1.636 nan 8.150 nan 0.000 0.476 134 A N -1.529 121.318 122.820 0.045 0.000 2.594 134 A HA 0.709 5.044 4.320 0.024 0.000 0.296 134 A C -0.867 176.771 177.584 0.090 0.000 1.061 134 A CA 0.169 52.240 52.037 0.057 0.000 0.689 134 A CB 0.471 19.447 19.000 -0.040 0.000 1.280 134 A HN 1.649 nan 8.150 nan 0.000 0.406 135 A N 1.672 124.568 122.820 0.126 0.000 2.456 135 A HA 0.753 5.088 4.320 0.024 0.000 0.288 135 A C -1.296 176.394 177.584 0.177 0.000 1.042 135 A CA -0.378 51.779 52.037 0.200 0.000 0.738 135 A CB 1.238 20.304 19.000 0.110 0.000 1.266 135 A HN 0.644 nan 8.150 nan 0.000 0.407 136 E N 0.825 121.126 120.200 0.168 0.000 2.272 136 E HA 0.651 5.016 4.350 0.024 0.000 0.269 136 E C -0.672 175.904 176.600 -0.040 0.000 0.877 136 E CA -0.598 55.831 56.400 0.048 0.000 0.755 136 E CB 2.444 32.155 29.700 0.019 0.000 1.192 136 E HN 0.894 nan 8.360 nan 0.000 0.422 137 A N 3.449 126.182 122.820 -0.146 0.000 2.305 137 A HA 0.686 5.020 4.320 0.024 0.000 0.322 137 A C -0.236 176.978 177.584 -0.615 0.000 1.187 137 A CA -0.620 51.194 52.037 -0.372 0.000 0.825 137 A CB 0.371 19.109 19.000 -0.436 0.000 1.164 137 A HN 0.556 nan 8.150 nan 0.000 0.498 138 I N 2.647 122.884 120.570 -0.555 0.000 2.355 138 I HA 0.267 4.451 4.170 0.024 0.000 0.288 138 I C -0.546 175.319 176.117 -0.420 0.000 0.999 138 I CA -0.152 60.888 61.300 -0.433 0.000 1.163 138 I CB 1.059 38.921 38.000 -0.230 0.000 1.316 138 I HN 0.811 nan 8.210 nan 0.000 0.454 139 Y N 3.001 123.254 120.300 -0.078 0.000 2.498 139 Y HA 0.117 4.677 4.550 0.017 0.000 0.259 139 Y C 1.372 177.236 175.900 -0.060 0.000 1.086 139 Y CA -0.322 57.722 58.100 -0.093 0.000 1.287 139 Y CB 0.318 38.670 38.460 -0.180 0.000 1.146 139 Y HN 0.520 nan 8.280 nan 0.000 0.523 140 T N -3.692 110.897 114.554 0.058 0.000 2.906 140 T HA 0.371 4.736 4.350 0.024 0.000 0.295 140 T C -2.443 172.246 174.700 -0.018 0.000 1.075 140 T CA -2.407 59.709 62.100 0.027 0.000 1.005 140 T CB 2.645 71.528 68.868 0.026 0.000 1.136 140 T HN -0.352 nan 8.240 nan 0.000 0.498 141 P HA -0.005 nan 4.420 nan 0.000 0.217 141 P C 1.090 178.350 177.300 -0.068 0.000 1.150 141 P CA 0.980 64.057 63.100 -0.039 0.000 0.832 141 P CB 0.071 31.761 31.700 -0.017 0.000 0.787 142 E N -0.047 120.123 120.200 -0.050 0.000 2.209 142 E HA -0.186 4.179 4.350 0.024 0.000 0.196 142 E C 1.766 178.313 176.600 -0.088 0.000 0.993 142 E CA 1.104 57.467 56.400 -0.061 0.000 0.819 142 E CB -0.680 28.999 29.700 -0.036 0.000 0.745 142 E HN 0.464 nan 8.360 nan 0.000 0.477 143 E N -0.221 119.927 120.200 -0.087 0.000 2.371 143 E HA 0.044 4.409 4.350 0.024 0.000 0.194 143 E C 1.914 178.425 176.600 -0.148 0.000 1.012 143 E CA 0.443 56.782 56.400 -0.101 0.000 0.860 143 E CB 0.061 29.710 29.700 -0.084 0.000 0.811 143 E HN 0.266 nan 8.360 nan 0.000 0.502 144 A N 2.282 124.995 122.820 -0.178 0.000 1.883 144 A HA -0.123 4.212 4.320 0.024 0.000 0.217 144 A C -0.320 177.053 177.584 -0.352 0.000 1.186 144 A CA 1.230 53.129 52.037 -0.230 0.000 0.624 144 A CB -1.403 17.468 19.000 -0.215 0.000 0.822 144 A HN 0.122 nan 8.150 nan 0.000 0.444 145 P HA -0.134 nan 4.420 nan 0.000 0.215 145 P C 1.791 178.926 177.300 -0.274 0.000 1.157 145 P CA 2.081 64.718 63.100 -0.773 0.000 0.868 145 P CB -0.158 31.142 31.700 -0.667 0.000 0.788 146 A N -0.302 122.419 122.820 -0.165 0.000 1.902 146 A HA -0.220 4.114 4.320 0.024 0.000 0.217 146 A C 2.109 179.678 177.584 -0.026 0.000 1.181 146 A CA 1.873 53.870 52.037 -0.067 0.000 0.623 146 A CB -1.071 17.888 19.000 -0.068 0.000 0.818 146 A HN 0.135 nan 8.150 nan 0.000 0.443 147 K N -0.543 119.820 120.400 -0.061 0.000 2.062 147 K HA 0.058 4.392 4.320 0.024 0.000 0.205 147 K C 1.776 178.383 176.600 0.012 0.000 1.051 147 K CA 1.257 57.534 56.287 -0.018 0.000 0.941 147 K CB -0.291 32.166 32.500 -0.072 0.000 0.719 147 K HN 0.509 nan 8.250 nan 0.000 0.440 148 I N 1.530 122.084 120.570 -0.028 0.000 2.179 148 I HA -0.302 3.882 4.170 0.024 0.000 0.242 148 I C 1.626 177.775 176.117 0.054 0.000 1.088 148 I CA 1.284 62.596 61.300 0.019 0.000 1.357 148 I CB -0.260 37.785 38.000 0.076 0.000 1.051 148 I HN 0.152 nan 8.210 nan 0.000 0.409 149 D N -0.426 120.027 120.400 0.089 0.000 2.117 149 D HA -0.242 4.412 4.640 0.024 0.000 0.197 149 D C 1.980 178.303 176.300 0.037 0.000 0.987 149 D CA 1.503 55.545 54.000 0.070 0.000 0.829 149 D CB -0.459 40.395 40.800 0.091 0.000 0.961 149 D HN 0.445 nan 8.370 nan 0.000 0.460 150 H N 0.748 119.804 119.070 -0.024 0.000 2.321 150 H HA -0.098 4.471 4.556 0.021 0.000 0.300 150 H C 1.987 177.296 175.328 -0.031 0.000 1.087 150 H CA 2.468 58.499 56.048 -0.028 0.000 1.319 150 H CB -0.211 29.535 29.762 -0.027 0.000 1.379 150 H HN 0.058 nan 8.280 nan 0.000 0.501 151 V N -1.078 118.744 119.914 -0.154 0.000 2.548 151 V HA -0.109 4.026 4.120 0.024 0.000 0.249 151 V C 2.398 178.388 176.094 -0.173 0.000 1.055 151 V CA 1.780 63.959 62.300 -0.201 0.000 1.065 151 V CB -0.735 31.054 31.823 -0.057 0.000 0.681 151 V HN 0.451 nan 8.190 nan 0.000 0.462 152 I N 0.035 120.529 120.570 -0.128 0.000 2.202 152 I HA -0.165 4.019 4.170 0.024 0.000 0.242 152 I C 2.874 178.879 176.117 -0.187 0.000 1.091 152 I CA 1.862 63.079 61.300 -0.138 0.000 1.368 152 I CB -0.444 37.486 38.000 -0.116 0.000 1.058 152 I HN 0.247 nan 8.210 nan 0.000 0.410 153 K N 0.277 120.567 120.400 -0.184 0.000 2.063 153 K HA -0.165 4.170 4.320 0.024 0.000 0.208 153 K C 2.101 178.589 176.600 -0.188 0.000 1.048 153 K CA 1.965 58.141 56.287 -0.186 0.000 0.928 153 K CB -0.301 32.125 32.500 -0.123 0.000 0.713 153 K HN 0.334 nan 8.250 nan 0.000 0.442 154 T N 0.961 115.371 114.554 -0.239 0.000 2.777 154 T HA -0.124 4.240 4.350 0.024 0.000 0.266 154 T C 1.972 176.575 174.700 -0.161 0.000 1.040 154 T CA 1.301 63.269 62.100 -0.220 0.000 1.141 154 T CB -0.223 68.450 68.868 -0.325 0.000 0.868 154 T HN 0.323 nan 8.240 nan 0.000 0.444 155 A N 1.342 124.070 122.820 -0.154 0.000 1.908 155 A HA -0.019 4.315 4.320 0.024 0.000 0.218 155 A C 2.303 179.815 177.584 -0.119 0.000 1.181 155 A CA 1.288 53.254 52.037 -0.118 0.000 0.627 155 A CB -0.858 18.085 19.000 -0.095 0.000 0.818 155 A HN 0.479 nan 8.150 nan 0.000 0.445 156 L N -1.329 119.806 121.223 -0.146 0.000 2.056 156 L HA -0.130 4.224 4.340 0.024 0.000 0.207 156 L C 2.810 179.621 176.870 -0.098 0.000 1.078 156 L CA 1.675 56.431 54.840 -0.139 0.000 0.749 156 L CB -0.463 41.435 42.059 -0.269 0.000 0.901 156 L HN 0.489 nan 8.230 nan 0.000 0.433 157 R N 0.386 120.823 120.500 -0.106 0.000 2.062 157 R HA -0.117 4.238 4.340 0.024 0.000 0.229 157 R C 1.963 178.204 176.300 -0.097 0.000 1.128 157 R CA 1.312 57.363 56.100 -0.081 0.000 0.960 157 R CB 0.055 30.312 30.300 -0.071 0.000 0.855 157 R HN 0.354 nan 8.270 nan 0.000 0.432 158 E N 0.724 120.858 120.200 -0.110 0.000 2.385 158 E HA -0.029 4.336 4.350 0.024 0.000 0.194 158 E C -0.173 176.338 176.600 -0.149 0.000 1.013 158 E CA 0.094 56.418 56.400 -0.126 0.000 0.866 158 E CB 0.354 29.979 29.700 -0.124 0.000 0.832 158 E HN 0.160 nan 8.360 nan 0.000 0.500 159 K N 1.188 121.509 120.400 -0.132 0.000 3.239 159 K HA -0.117 4.218 4.320 0.024 0.000 0.270 159 K C -0.423 176.064 176.600 -0.189 0.000 1.049 159 K CA 0.732 56.940 56.287 -0.131 0.000 0.769 159 K CB -1.178 31.251 32.500 -0.119 0.000 1.305 159 K HN 0.094 nan 8.250 nan 0.000 0.469 160 K N -0.423 119.860 120.400 -0.195 0.000 2.512 160 K HA 0.506 4.841 4.320 0.024 0.000 0.263 160 K C -2.590 173.939 176.600 -0.119 0.000 0.966 160 K CA -1.920 54.206 56.287 -0.268 0.000 0.851 160 K CB 2.321 34.578 32.500 -0.406 0.000 1.395 160 K HN -0.135 nan 8.250 nan 0.000 0.440 161 P HA 0.221 nan 4.420 nan 0.000 0.274 161 P C -0.304 177.022 177.300 0.042 0.000 1.246 161 P CA -0.433 62.675 63.100 0.012 0.000 0.795 161 P CB 0.879 32.601 31.700 0.037 0.000 1.006 162 V N -1.391 118.549 119.914 0.044 0.000 3.158 162 V HA 0.659 4.793 4.120 0.024 0.000 0.311 162 V C -1.442 174.732 176.094 0.133 0.000 1.181 162 V CA -1.108 61.230 62.300 0.063 0.000 1.054 162 V CB 2.016 33.840 31.823 0.002 0.000 1.085 162 V HN 0.578 nan 8.190 nan 0.000 0.446 163 Y N 0.741 121.039 120.300 -0.004 0.000 2.442 163 Y HA 0.837 5.413 4.550 0.043 0.000 0.344 163 Y C -1.423 174.480 175.900 0.005 0.000 0.976 163 Y CA -0.925 57.185 58.100 0.017 0.000 1.040 163 Y CB 1.906 40.377 38.460 0.019 0.000 1.228 163 Y HN 0.834 nan 8.280 nan 0.000 0.451 164 L N 5.881 126.764 121.223 -0.567 0.000 2.381 164 L HA 0.539 4.894 4.340 0.024 0.000 0.268 164 L C -1.282 175.093 176.870 -0.824 0.000 0.997 164 L CA -0.863 53.654 54.840 -0.538 0.000 0.818 164 L CB 2.464 44.368 42.059 -0.258 0.000 1.310 164 L HN 0.771 nan 8.230 nan 0.000 0.416 165 E N 3.128 122.995 120.200 -0.555 0.000 2.266 165 E HA 0.714 5.079 4.350 0.024 0.000 0.268 165 E C -1.436 175.045 176.600 -0.198 0.000 0.879 165 E CA -0.800 55.408 56.400 -0.320 0.000 0.762 165 E CB 2.814 32.444 29.700 -0.116 0.000 1.199 165 E HN 0.434 nan 8.360 nan 0.000 0.422 166 I N 1.864 122.365 120.570 -0.116 0.000 2.466 166 I HA 0.409 4.594 4.170 0.024 0.000 0.289 166 I C -0.115 175.989 176.117 -0.022 0.000 1.026 166 I CA -1.165 60.085 61.300 -0.083 0.000 1.078 166 I CB 1.985 39.947 38.000 -0.064 0.000 1.249 166 I HN 0.790 nan 8.210 nan 0.000 0.429 167 A N 4.289 127.116 122.820 0.012 0.000 2.567 167 A HA -0.006 4.329 4.320 0.024 0.000 0.240 167 A C 1.449 179.071 177.584 0.063 0.000 1.053 167 A CA 0.046 52.125 52.037 0.070 0.000 0.755 167 A CB -0.042 19.040 19.000 0.137 0.000 0.978 167 A HN 1.131 nan 8.150 nan 0.000 0.507 168 C N 2.001 121.355 119.300 0.090 0.000 2.419 168 C HA -0.085 4.389 4.460 0.024 0.000 0.283 168 C C 1.688 176.725 174.990 0.078 0.000 1.373 168 C CA 0.844 59.930 59.018 0.113 0.000 1.781 168 C CB -1.346 26.516 27.740 0.203 0.000 1.886 168 C HN 0.901 nan 8.230 nan 0.000 0.520 169 N N 2.313 121.055 118.700 0.071 0.000 2.336 169 N HA 0.029 4.783 4.740 0.024 0.000 0.189 169 N C 1.137 176.673 175.510 0.044 0.000 1.113 169 N CA 0.841 53.923 53.050 0.054 0.000 0.858 169 N CB -0.713 37.806 38.487 0.053 0.000 0.970 169 N HN 0.850 nan 8.380 nan 0.000 0.471 170 I N -4.556 116.039 120.570 0.042 0.000 4.018 170 I HA 0.467 4.651 4.170 0.024 0.000 0.337 170 I C 1.694 177.824 176.117 0.022 0.000 1.327 170 I CA -0.337 60.981 61.300 0.029 0.000 1.100 170 I CB 0.178 38.193 38.000 0.024 0.000 1.025 170 I HN -0.057 nan 8.210 nan 0.000 0.396 171 A N 1.243 124.080 122.820 0.027 0.000 1.978 171 A HA -0.124 4.210 4.320 0.024 0.000 0.220 171 A C 2.257 179.859 177.584 0.029 0.000 1.170 171 A CA 2.162 54.215 52.037 0.026 0.000 0.636 171 A CB -0.582 18.438 19.000 0.032 0.000 0.810 171 A HN 0.498 nan 8.150 nan 0.000 0.448 172 S N -0.921 114.795 115.700 0.027 0.000 2.540 172 S HA 0.341 4.826 4.470 0.024 0.000 0.218 172 S C 0.500 175.116 174.600 0.025 0.000 0.977 172 S CA -0.294 57.921 58.200 0.026 0.000 0.918 172 S CB -0.158 63.054 63.200 0.020 0.000 0.806 172 S HN 0.511 nan 8.310 nan 0.000 0.496 173 M N 2.704 122.319 119.600 0.025 0.000 2.250 173 M HA 0.298 4.793 4.480 0.024 0.000 0.344 173 M C -2.592 173.726 176.300 0.030 0.000 1.150 173 M CA -1.999 53.315 55.300 0.023 0.000 1.147 173 M CB 0.275 32.886 32.600 0.018 0.000 1.498 173 M HN -0.182 nan 8.290 nan 0.000 0.461 174 P HA 0.152 nan 4.420 nan 0.000 0.271 174 P C -1.059 176.264 177.300 0.039 0.000 1.218 174 P CA -0.487 62.641 63.100 0.046 0.000 0.780 174 P CB 0.462 32.185 31.700 0.037 0.000 0.901 175 C N -0.304 119.034 119.300 0.064 0.000 3.336 175 C HA 0.883 5.358 4.460 0.024 0.000 0.339 175 C C 0.182 175.218 174.990 0.076 0.000 1.468 175 C CA -1.083 57.950 59.018 0.024 0.000 1.287 175 C CB 0.960 28.666 27.740 -0.058 0.000 1.682 175 C HN 0.658 nan 8.230 nan 0.000 0.451 176 A N 0.559 123.396 122.820 0.028 0.000 2.409 176 A HA 0.605 4.939 4.320 0.024 0.000 0.246 176 A C 0.523 178.214 177.584 0.178 0.000 1.099 176 A CA 0.519 52.602 52.037 0.077 0.000 0.789 176 A CB -0.503 18.516 19.000 0.032 0.000 1.053 176 A HN 2.403 nan 8.150 nan 0.000 0.503 177 A N 0.844 123.740 122.820 0.127 0.000 2.295 177 A HA 0.714 5.048 4.320 0.024 0.000 0.318 177 A C -2.527 174.975 177.584 -0.137 0.000 1.134 177 A CA -1.684 50.296 52.037 -0.094 0.000 0.827 177 A CB -0.095 18.910 19.000 0.008 0.000 1.136 177 A HN 0.629 nan 8.150 nan 0.000 0.493 178 P HA 0.316 nan 4.420 nan 0.000 0.276 178 P C 0.561 177.708 177.300 -0.256 0.000 1.230 178 P CA 0.189 62.975 63.100 -0.523 0.000 0.776 178 P CB 0.868 32.009 31.700 -0.933 0.000 0.888 179 G N 3.733 112.459 108.800 -0.124 0.000 2.525 179 G HA2 0.323 4.297 3.960 0.024 0.000 0.276 179 G HA3 0.323 4.297 3.960 0.024 0.000 0.276 179 G C -2.321 172.534 174.900 -0.074 0.000 1.388 179 G CA -1.060 43.998 45.100 -0.070 0.000 1.050 179 G HN 0.339 nan 8.290 nan 0.000 0.520 180 P HA 0.228 nan 4.420 nan 0.000 0.268 180 P C 0.650 177.950 177.300 -0.000 0.000 1.204 180 P CA 0.417 63.508 63.100 -0.016 0.000 0.768 180 P CB 1.058 32.759 31.700 0.001 0.000 0.842 181 A N 3.118 125.949 122.820 0.018 0.000 2.032 181 A HA -0.220 4.114 4.320 0.024 0.000 0.221 181 A C 2.107 179.798 177.584 0.178 0.000 1.165 181 A CA 2.256 54.343 52.037 0.083 0.000 0.645 181 A CB -1.574 17.492 19.000 0.110 0.000 0.807 181 A HN 0.622 nan 8.150 nan 0.000 0.453 182 S N 0.054 115.829 115.700 0.125 0.000 2.419 182 S HA 0.029 4.514 4.470 0.024 0.000 0.233 182 S C 1.968 176.661 174.600 0.155 0.000 1.016 182 S CA 1.164 59.455 58.200 0.153 0.000 0.974 182 S CB -0.648 62.590 63.200 0.062 0.000 0.786 182 S HN 0.942 nan 8.310 nan 0.000 0.492 183 A N 1.904 124.774 122.820 0.084 0.000 2.019 183 A HA 0.145 4.479 4.320 0.024 0.000 0.219 183 A C 2.192 179.789 177.584 0.022 0.000 1.164 183 A CA 1.236 53.301 52.037 0.046 0.000 0.644 183 A CB -0.750 18.262 19.000 0.019 0.000 0.805 183 A HN 0.581 nan 8.150 nan 0.000 0.449 184 L N -2.532 118.686 121.223 -0.008 0.000 2.313 184 L HA 0.008 4.362 4.340 0.024 0.000 0.214 184 L C 1.645 178.321 176.870 -0.323 0.000 1.119 184 L CA 0.661 55.384 54.840 -0.196 0.000 0.809 184 L CB -0.272 41.584 42.059 -0.338 0.000 0.933 184 L HN 0.386 nan 8.230 nan 0.000 0.449 185 F N -1.114 118.826 119.950 -0.017 0.000 2.749 185 F HA 0.122 4.665 4.527 0.026 0.000 0.300 185 F C 1.057 176.853 175.800 -0.007 0.000 1.103 185 F CA -0.701 57.290 58.000 -0.015 0.000 1.342 185 F CB -0.253 38.738 39.000 -0.016 0.000 1.098 185 F HN -0.022 nan 8.300 nan 0.000 0.586 186 N N 1.862 120.641 118.700 0.132 0.000 2.414 186 N HA -0.007 4.747 4.740 0.024 0.000 0.268 186 N C -0.911 174.637 175.510 0.064 0.000 1.286 186 N CA 0.576 53.678 53.050 0.086 0.000 0.896 186 N CB 0.089 38.610 38.487 0.057 0.000 1.093 186 N HN 0.061 nan 8.380 nan 0.000 0.480 187 D N 0.617 121.063 120.400 0.075 0.000 2.581 187 D HA 0.174 4.828 4.640 0.024 0.000 0.232 187 D C -0.926 175.427 176.300 0.088 0.000 1.143 187 D CA -0.639 53.409 54.000 0.080 0.000 0.881 187 D CB 1.080 41.939 40.800 0.099 0.000 1.500 187 D HN 0.600 nan 8.370 nan 0.000 0.458 188 E N 0.657 120.919 120.200 0.103 0.000 2.404 188 E HA 0.478 4.843 4.350 0.024 0.000 0.261 188 E C -0.735 175.894 176.600 0.048 0.000 1.074 188 E CA -0.769 55.676 56.400 0.075 0.000 0.917 188 E CB 0.979 30.725 29.700 0.076 0.000 0.965 188 E HN 0.333 nan 8.360 nan 0.000 0.433 189 A N 2.591 125.369 122.820 -0.069 0.000 2.256 189 A HA 0.374 4.708 4.320 0.024 0.000 0.318 189 A C -0.074 177.274 177.584 -0.392 0.000 1.103 189 A CA -0.709 51.199 52.037 -0.215 0.000 0.860 189 A CB 0.944 19.874 19.000 -0.116 0.000 1.182 189 A HN 0.659 nan 8.150 nan 0.000 0.501 190 S N 0.313 115.697 115.700 -0.527 0.000 2.563 190 S HA 0.109 4.593 4.470 0.024 0.000 0.284 190 S C 0.010 174.512 174.600 -0.163 0.000 1.331 190 S CA 0.109 58.083 58.200 -0.377 0.000 1.047 190 S CB 0.226 63.280 63.200 -0.243 0.000 0.859 190 S HN 0.729 nan 8.310 nan 0.000 0.514 191 D N 0.985 121.334 120.400 -0.086 0.000 2.358 191 D HA 0.104 4.758 4.640 0.024 0.000 0.258 191 D C 0.997 177.277 176.300 -0.032 0.000 1.223 191 D CA -0.069 53.909 54.000 -0.036 0.000 0.886 191 D CB 0.704 41.507 40.800 0.004 0.000 1.120 191 D HN 0.493 nan 8.370 nan 0.000 0.482 192 E N 3.589 123.770 120.200 -0.032 0.000 2.038 192 E HA -0.218 4.146 4.350 0.024 0.000 0.195 192 E C 1.841 178.428 176.600 -0.022 0.000 1.000 192 E CA 1.868 58.250 56.400 -0.030 0.000 0.803 192 E CB -0.337 29.349 29.700 -0.025 0.000 0.750 192 E HN 0.600 nan 8.360 nan 0.000 0.448 193 A N -0.241 122.576 122.820 -0.005 0.000 1.908 193 A HA -0.214 4.120 4.320 0.024 0.000 0.218 193 A C 2.433 180.021 177.584 0.007 0.000 1.181 193 A CA 2.169 54.210 52.037 0.007 0.000 0.627 193 A CB -0.772 18.244 19.000 0.025 0.000 0.818 193 A HN 0.297 nan 8.150 nan 0.000 0.445 194 S N -0.619 115.096 115.700 0.024 0.000 2.355 194 S HA -0.104 4.381 4.470 0.024 0.000 0.222 194 S C 1.860 176.390 174.600 -0.116 0.000 1.031 194 S CA 1.235 59.456 58.200 0.035 0.000 0.993 194 S CB -0.467 62.803 63.200 0.116 0.000 0.859 194 S HN 0.505 nan 8.310 nan 0.000 0.453 195 L N 3.126 124.307 121.223 -0.070 0.000 1.990 195 L HA -0.144 4.210 4.340 0.024 0.000 0.213 195 L C 1.708 178.515 176.870 -0.105 0.000 1.072 195 L CA 1.857 56.655 54.840 -0.071 0.000 0.755 195 L CB -1.067 40.967 42.059 -0.041 0.000 0.889 195 L HN 0.165 nan 8.230 nan 0.000 0.432 196 N N -0.005 118.641 118.700 -0.090 0.000 2.120 196 N HA -0.114 4.641 4.740 0.024 0.000 0.188 196 N C 1.800 177.231 175.510 -0.132 0.000 1.024 196 N CA 1.579 54.577 53.050 -0.085 0.000 0.852 196 N CB -0.446 38.011 38.487 -0.049 0.000 1.003 196 N HN 0.552 nan 8.380 nan 0.000 0.424 197 A N 0.977 123.687 122.820 -0.183 0.000 1.930 197 A HA 0.061 4.396 4.320 0.024 0.000 0.217 197 A C 2.359 179.600 177.584 -0.572 0.000 1.175 197 A CA 1.776 53.668 52.037 -0.241 0.000 0.627 197 A CB -0.685 18.268 19.000 -0.079 0.000 0.815 197 A HN 0.311 nan 8.150 nan 0.000 0.443 198 A N -0.603 121.668 122.820 -0.915 0.000 1.930 198 A HA 0.032 4.367 4.320 0.024 0.000 0.217 198 A C 2.214 179.680 177.584 -0.198 0.000 1.175 198 A CA 1.706 53.193 52.037 -0.916 0.000 0.627 198 A CB -0.815 17.764 19.000 -0.702 0.000 0.815 198 A HN 0.355 nan 8.150 nan 0.000 0.443 199 V N 0.214 120.068 119.914 -0.100 0.000 2.358 199 V HA -0.171 3.964 4.120 0.024 0.000 0.246 199 V C 2.393 178.465 176.094 -0.037 0.000 1.047 199 V CA 1.998 64.265 62.300 -0.056 0.000 1.035 199 V CB -0.606 31.153 31.823 -0.106 0.000 0.658 199 V HN 0.508 nan 8.190 nan 0.000 0.452 200 E N -0.443 119.727 120.200 -0.051 0.000 2.358 200 E HA -0.107 4.258 4.350 0.024 0.000 0.195 200 E C 2.180 178.802 176.600 0.037 0.000 1.010 200 E CA 0.372 56.769 56.400 -0.006 0.000 0.856 200 E CB -0.011 29.684 29.700 -0.008 0.000 0.795 200 E HN 0.591 nan 8.360 nan 0.000 0.504 201 E N 0.085 120.306 120.200 0.034 0.000 2.158 201 E HA -0.046 4.318 4.350 0.024 0.000 0.191 201 E C 1.914 178.606 176.600 0.153 0.000 0.982 201 E CA 0.782 57.252 56.400 0.118 0.000 0.823 201 E CB -0.104 29.709 29.700 0.189 0.000 0.766 201 E HN 0.172 nan 8.360 nan 0.000 0.468 202 T N 1.957 116.585 114.554 0.122 0.000 2.821 202 T HA -0.044 4.321 4.350 0.024 0.000 0.267 202 T C 2.151 176.964 174.700 0.188 0.000 1.046 202 T CA 0.649 62.850 62.100 0.169 0.000 1.139 202 T CB -0.137 68.824 68.868 0.156 0.000 0.871 202 T HN 0.074 nan 8.240 nan 0.000 0.454 203 L N 0.378 121.673 121.223 0.119 0.000 2.017 203 L HA -0.089 4.266 4.340 0.024 0.000 0.208 203 L C 2.653 179.590 176.870 0.111 0.000 1.073 203 L CA 1.399 56.300 54.840 0.101 0.000 0.745 203 L CB -0.465 41.629 42.059 0.057 0.000 0.894 203 L HN 0.180 nan 8.230 nan 0.000 0.432 204 K N -0.476 119.995 120.400 0.118 0.000 2.063 204 K HA -0.225 4.109 4.320 0.024 0.000 0.208 204 K C 2.011 178.695 176.600 0.139 0.000 1.048 204 K CA 1.667 58.022 56.287 0.112 0.000 0.928 204 K CB -0.280 32.290 32.500 0.117 0.000 0.713 204 K HN 0.076 nan 8.250 nan 0.000 0.442 205 F N 1.520 121.503 119.950 0.054 0.000 2.186 205 F HA -0.086 4.456 4.527 0.025 0.000 0.299 205 F C 1.656 177.485 175.800 0.048 0.000 1.090 205 F CA 1.172 59.205 58.000 0.055 0.000 1.307 205 F CB 0.056 39.097 39.000 0.069 0.000 1.019 205 F HN -0.026 nan 8.300 nan 0.000 0.489 206 I N -2.262 118.387 120.570 0.132 0.000 3.883 206 I HA 0.349 4.533 4.170 0.024 0.000 0.326 206 I C 1.939 178.053 176.117 -0.006 0.000 1.283 206 I CA 0.613 61.937 61.300 0.040 0.000 1.161 206 I CB -0.839 37.249 38.000 0.147 0.000 1.012 206 I HN 0.034 nan 8.210 nan 0.000 0.421 207 A N 2.681 125.498 122.820 -0.005 0.000 1.884 207 A HA -0.190 4.144 4.320 0.024 0.000 0.219 207 A C 1.571 179.137 177.584 -0.030 0.000 1.197 207 A CA 1.900 53.933 52.037 -0.007 0.000 0.637 207 A CB -0.671 18.329 19.000 0.000 0.000 0.827 207 A HN 0.673 nan 8.150 nan 0.000 0.450 208 N N -0.097 118.564 118.700 -0.065 0.000 2.610 208 N HA 0.215 4.969 4.740 0.024 0.000 0.309 208 N C -0.985 174.467 175.510 -0.096 0.000 1.536 208 N CA -0.022 52.989 53.050 -0.066 0.000 0.954 208 N CB 0.673 39.126 38.487 -0.057 0.000 1.310 208 N HN 0.383 nan 8.380 nan 0.000 0.502 209 R N 0.435 120.876 120.500 -0.097 0.000 2.472 209 R HA 0.119 4.474 4.340 0.024 0.000 0.294 209 R C -0.119 176.157 176.300 -0.041 0.000 1.243 209 R CA -0.412 55.631 56.100 -0.095 0.000 1.023 209 R CB 1.442 31.644 30.300 -0.163 0.000 1.157 209 R HN 0.013 nan 8.270 nan 0.000 0.530 210 D N 2.041 122.425 120.400 -0.026 0.000 2.213 210 D HA -0.042 4.612 4.640 0.024 0.000 0.205 210 D C -0.225 176.078 176.300 0.005 0.000 0.961 210 D CA 0.932 54.930 54.000 -0.004 0.000 0.853 210 D CB 0.582 41.384 40.800 0.003 0.000 0.967 210 D HN 0.197 nan 8.370 nan 0.000 0.496 211 K N 0.797 121.193 120.400 -0.006 0.000 2.150 211 K HA 0.247 4.582 4.320 0.024 0.000 0.261 211 K C -0.911 175.692 176.600 0.004 0.000 1.127 211 K CA -0.297 55.987 56.287 -0.004 0.000 0.989 211 K CB 1.642 34.110 32.500 -0.053 0.000 1.475 211 K HN -0.054 nan 8.250 nan 0.000 0.391 212 V N 2.348 122.277 119.914 0.024 0.000 2.407 212 V HA 0.406 4.540 4.120 0.024 0.000 0.278 212 V C 0.163 176.279 176.094 0.036 0.000 1.037 212 V CA -0.793 61.536 62.300 0.048 0.000 0.900 212 V CB 1.227 33.090 31.823 0.066 0.000 0.983 212 V HN 0.730 nan 8.190 nan 0.000 0.459 213 A N 4.811 127.659 122.820 0.047 0.000 2.340 213 A HA 0.859 5.194 4.320 0.024 0.000 0.331 213 A C -0.734 176.879 177.584 0.047 0.000 1.140 213 A CA -0.578 51.474 52.037 0.025 0.000 0.801 213 A CB 1.637 20.646 19.000 0.014 0.000 1.234 213 A HN 0.620 nan 8.150 nan 0.000 0.469 214 V N 2.544 122.463 119.914 0.009 0.000 2.398 214 V HA 0.393 4.528 4.120 0.024 0.000 0.286 214 V C -0.748 175.328 176.094 -0.030 0.000 1.026 214 V CA -0.389 61.928 62.300 0.029 0.000 0.868 214 V CB 1.210 33.047 31.823 0.025 0.000 0.982 214 V HN 0.746 nan 8.190 nan 0.000 0.443 215 L N 6.867 128.096 121.223 0.011 0.000 2.294 215 L HA 0.562 4.917 4.340 0.024 0.000 0.283 215 L C -0.280 176.576 176.870 -0.023 0.000 1.015 215 L CA 0.068 54.905 54.840 -0.005 0.000 0.831 215 L CB 1.550 43.645 42.059 0.060 0.000 1.217 215 L HN 0.444 nan 8.230 nan 0.000 0.420 216 V N 5.361 125.239 119.914 -0.059 0.000 2.455 216 V HA 0.589 4.723 4.120 0.024 0.000 0.273 216 V C 0.985 177.051 176.094 -0.048 0.000 1.045 216 V CA 0.090 62.372 62.300 -0.029 0.000 0.976 216 V CB 0.682 32.498 31.823 -0.011 0.000 0.993 216 V HN 0.894 nan 8.190 nan 0.000 0.475 217 G N 2.638 111.417 108.800 -0.035 0.000 2.491 217 G HA2 0.441 4.416 3.960 0.024 0.000 0.327 217 G HA3 0.441 4.416 3.960 0.024 0.000 0.327 217 G C 0.764 175.665 174.900 0.002 0.000 1.189 217 G CA 0.137 45.175 45.100 -0.103 0.000 0.956 217 G HN 0.801 nan 8.290 nan 0.000 0.491 218 S N -1.222 114.433 115.700 -0.076 0.000 2.603 218 S HA 0.064 4.549 4.470 0.024 0.000 0.220 218 S C 1.205 175.910 174.600 0.176 0.000 0.967 218 S CA 0.289 58.505 58.200 0.028 0.000 0.920 218 S CB 0.055 63.161 63.200 -0.157 0.000 0.773 218 S HN 0.509 nan 8.310 nan 0.000 0.529 219 K N 0.142 120.580 120.400 0.063 0.000 2.373 219 K HA 0.351 4.686 4.320 0.024 0.000 0.202 219 K C 1.124 177.715 176.600 -0.016 0.000 1.025 219 K CA -0.196 56.099 56.287 0.013 0.000 1.115 219 K CB 0.100 32.570 32.500 -0.049 0.000 0.858 219 K HN 0.170 nan 8.250 nan 0.000 0.525 220 L N 1.598 122.842 121.223 0.034 0.000 2.017 220 L HA -0.139 4.216 4.340 0.024 0.000 0.208 220 L C 2.331 179.081 176.870 -0.199 0.000 1.073 220 L CA 1.784 56.601 54.840 -0.039 0.000 0.745 220 L CB -0.248 41.848 42.059 0.062 0.000 0.894 220 L HN 0.106 nan 8.230 nan 0.000 0.432 221 R N -0.718 119.504 120.500 -0.462 0.000 2.081 221 R HA -0.158 4.197 4.340 0.024 0.000 0.235 221 R C 2.146 178.304 176.300 -0.237 0.000 1.131 221 R CA 1.405 57.215 56.100 -0.484 0.000 0.960 221 R CB -0.404 29.426 30.300 -0.783 0.000 0.856 221 R HN 0.465 nan 8.270 nan 0.000 0.436 222 A N 0.453 123.173 122.820 -0.167 0.000 1.972 222 A HA -0.065 4.269 4.320 0.024 0.000 0.219 222 A C 2.185 179.705 177.584 -0.107 0.000 1.169 222 A CA 1.577 53.545 52.037 -0.115 0.000 0.635 222 A CB -0.555 18.387 19.000 -0.096 0.000 0.810 222 A HN 0.533 nan 8.150 nan 0.000 0.446 223 A N -1.546 121.211 122.820 -0.105 0.000 2.208 223 A HA 0.398 4.733 4.320 0.024 0.000 0.209 223 A C 1.787 179.329 177.584 -0.070 0.000 1.161 223 A CA 1.147 53.131 52.037 -0.088 0.000 0.782 223 A CB -1.020 17.938 19.000 -0.070 0.000 0.816 223 A HN 1.874 nan 8.150 nan 0.000 0.477 224 G N -1.820 106.927 108.800 -0.088 0.000 2.249 224 G HA2 -0.007 3.968 3.960 0.024 0.000 0.273 224 G HA3 -0.007 3.968 3.960 0.024 0.000 0.273 224 G C 0.620 175.489 174.900 -0.052 0.000 1.036 224 G CA 0.459 45.516 45.100 -0.073 0.000 0.824 224 G HN 1.574 nan 8.290 nan 0.000 0.504 225 A N -1.098 121.689 122.820 -0.055 0.000 2.538 225 A HA 0.606 4.941 4.320 0.024 0.000 0.269 225 A C 1.433 179.016 177.584 -0.001 0.000 1.231 225 A CA 1.047 53.076 52.037 -0.014 0.000 0.948 225 A CB 0.180 19.183 19.000 0.005 0.000 1.110 225 A HN 0.481 nan 8.150 nan 0.000 0.529 226 E N 0.290 120.465 120.200 -0.042 0.000 2.058 226 E HA -0.242 4.122 4.350 0.024 0.000 0.194 226 E C 1.787 178.392 176.600 0.008 0.000 0.997 226 E CA 1.546 57.935 56.400 -0.018 0.000 0.801 226 E CB 0.008 29.655 29.700 -0.089 0.000 0.746 226 E HN 0.795 nan 8.360 nan 0.000 0.450 227 E N 0.355 120.546 120.200 -0.015 0.000 2.072 227 E HA -0.155 4.209 4.350 0.024 0.000 0.191 227 E C 2.027 178.642 176.600 0.025 0.000 0.985 227 E CA 0.854 57.246 56.400 -0.013 0.000 0.801 227 E CB -0.052 29.634 29.700 -0.024 0.000 0.750 227 E HN 0.215 nan 8.360 nan 0.000 0.452 228 A N 1.011 123.853 122.820 0.037 0.000 2.019 228 A HA -0.052 4.282 4.320 0.024 0.000 0.219 228 A C 2.289 179.949 177.584 0.127 0.000 1.164 228 A CA 1.522 53.596 52.037 0.062 0.000 0.644 228 A CB -0.515 18.510 19.000 0.043 0.000 0.805 228 A HN 0.398 nan 8.150 nan 0.000 0.449 229 A N -0.550 122.364 122.820 0.157 0.000 1.930 229 A HA 0.067 4.402 4.320 0.024 0.000 0.217 229 A C 2.170 179.976 177.584 0.369 0.000 1.175 229 A CA 1.574 53.778 52.037 0.278 0.000 0.627 229 A CB -0.708 18.469 19.000 0.295 0.000 0.815 229 A HN 0.344 nan 8.150 nan 0.000 0.443 230 V N 0.206 120.260 119.914 0.233 0.000 2.307 230 V HA -0.261 3.873 4.120 0.024 0.000 0.245 230 V C 2.434 178.603 176.094 0.126 0.000 1.045 230 V CA 2.258 64.643 62.300 0.141 0.000 1.024 230 V CB -0.671 31.107 31.823 -0.075 0.000 0.651 230 V HN 0.516 nan 8.190 nan 0.000 0.449 231 K N -0.669 119.792 120.400 0.101 0.000 2.063 231 K HA -0.225 4.109 4.320 0.024 0.000 0.208 231 K C 2.114 178.775 176.600 0.102 0.000 1.048 231 K CA 2.079 58.413 56.287 0.080 0.000 0.928 231 K CB -0.370 32.169 32.500 0.066 0.000 0.713 231 K HN 0.475 nan 8.250 nan 0.000 0.442 232 F N 1.383 121.341 119.950 0.013 0.000 2.146 232 F HA -0.123 4.419 4.527 0.025 0.000 0.298 232 F C 2.070 177.858 175.800 -0.020 0.000 1.096 232 F CA 1.235 59.224 58.000 -0.018 0.000 1.275 232 F CB -0.378 38.606 39.000 -0.027 0.000 1.008 232 F HN -0.046 nan 8.300 nan 0.000 0.480 233 A N 0.070 122.822 122.820 -0.114 0.000 1.930 233 A HA -0.161 4.173 4.320 0.024 0.000 0.217 233 A C 1.963 179.282 177.584 -0.441 0.000 1.175 233 A CA 1.899 53.774 52.037 -0.270 0.000 0.627 233 A CB -0.963 18.144 19.000 0.177 0.000 0.815 233 A HN 0.436 nan 8.150 nan 0.000 0.443 234 D N 0.084 120.372 120.400 -0.187 0.000 2.144 234 D HA -0.015 4.640 4.640 0.024 0.000 0.200 234 D C 2.231 178.422 176.300 -0.181 0.000 0.978 234 D CA 1.445 55.373 54.000 -0.120 0.000 0.833 234 D CB -0.403 40.430 40.800 0.055 0.000 0.961 234 D HN 0.415 nan 8.370 nan 0.000 0.470 235 A N 0.692 123.397 122.820 -0.191 0.000 1.873 235 A HA -0.118 4.216 4.320 0.024 0.000 0.215 235 A C 2.178 179.613 177.584 -0.248 0.000 1.186 235 A CA 0.935 52.873 52.037 -0.166 0.000 0.616 235 A CB -0.728 18.207 19.000 -0.108 0.000 0.823 235 A HN 0.233 nan 8.150 nan 0.000 0.442 236 L N -0.469 120.480 121.223 -0.457 0.000 2.056 236 L HA 0.115 4.469 4.340 0.024 0.000 0.207 236 L C 1.705 178.387 176.870 -0.314 0.000 1.078 236 L CA 2.059 56.630 54.840 -0.448 0.000 0.749 236 L CB -0.721 40.882 42.059 -0.761 0.000 0.901 236 L HN 0.787 nan 8.230 nan 0.000 0.433 237 G N -1.178 107.356 108.800 -0.443 0.000 2.225 237 G HA2 -0.220 3.755 3.960 0.024 0.000 0.267 237 G HA3 -0.220 3.755 3.960 0.024 0.000 0.267 237 G C 0.574 175.390 174.900 -0.141 0.000 1.024 237 G CA 0.311 45.218 45.100 -0.321 0.000 0.784 237 G HN 0.866 nan 8.290 nan 0.000 0.507 238 G N -0.998 107.668 108.800 -0.224 0.000 2.557 238 G HA2 0.827 4.801 3.960 0.024 0.000 0.302 238 G HA3 0.827 4.801 3.960 0.024 0.000 0.302 238 G C 0.369 175.260 174.900 -0.015 0.000 1.311 238 G CA 0.117 45.170 45.100 -0.078 0.000 1.030 238 G HN 1.516 nan 8.290 nan 0.000 0.509 239 A N -0.867 121.954 122.820 0.001 0.000 2.409 239 A HA 0.543 4.877 4.320 0.024 0.000 0.262 239 A C -0.290 177.239 177.584 -0.092 0.000 1.113 239 A CA -0.207 51.809 52.037 -0.034 0.000 0.790 239 A CB 0.538 19.509 19.000 -0.049 0.000 1.046 239 A HN 0.788 nan 8.150 nan 0.000 0.496 240 V N 2.137 121.974 119.914 -0.127 0.000 2.409 240 V HA 0.668 4.802 4.120 0.024 0.000 0.291 240 V C 0.411 176.361 176.094 -0.240 0.000 1.020 240 V CA -0.125 62.038 62.300 -0.229 0.000 0.848 240 V CB 1.072 32.618 31.823 -0.462 0.000 0.990 240 V HN 1.189 nan 8.190 nan 0.000 0.430 241 A N 3.356 126.047 122.820 -0.214 0.000 2.374 241 A HA 0.923 5.257 4.320 0.024 0.000 0.317 241 A C 0.084 177.617 177.584 -0.085 0.000 1.094 241 A CA -0.553 51.361 52.037 -0.204 0.000 0.765 241 A CB 1.681 20.561 19.000 -0.200 0.000 1.268 241 A HN 0.867 nan 8.150 nan 0.000 0.438 242 T N 0.156 114.711 114.554 0.003 0.000 2.867 242 T HA 0.631 4.996 4.350 0.024 0.000 0.282 242 T C 0.302 174.922 174.700 -0.133 0.000 1.000 242 T CA -0.562 61.520 62.100 -0.030 0.000 1.042 242 T CB 0.565 69.453 68.868 0.032 0.000 0.973 242 T HN 0.546 nan 8.240 nan 0.000 0.465 243 M N 2.029 121.518 119.600 -0.186 0.000 2.226 243 M HA 0.340 4.835 4.480 0.024 0.000 0.324 243 M C 1.924 177.936 176.300 -0.480 0.000 1.112 243 M CA -0.570 54.550 55.300 -0.300 0.000 1.176 243 M CB 0.394 32.814 32.600 -0.299 0.000 1.430 243 M HN 0.943 nan 8.290 nan 0.000 0.462 244 A N 1.704 124.037 122.820 -0.811 0.000 1.892 244 A HA -0.147 4.188 4.320 0.024 0.000 0.218 244 A C 2.055 179.089 177.584 -0.917 0.000 1.188 244 A CA 2.339 53.708 52.037 -1.114 0.000 0.631 244 A CB -1.050 16.511 19.000 -2.399 0.000 0.822 244 A HN 0.951 nan 8.150 nan 0.000 0.447 245 A N -1.226 121.073 122.820 -0.868 0.000 2.235 245 A HA 0.458 4.793 4.320 0.024 0.000 0.208 245 A C 1.830 179.060 177.584 -0.591 0.000 1.172 245 A CA 1.230 52.844 52.037 -0.705 0.000 0.786 245 A CB -0.507 18.125 19.000 -0.613 0.000 0.804 245 A HN 1.072 nan 8.150 nan 0.000 0.479 246 A N -0.656 121.808 122.820 -0.594 0.000 2.387 246 A HA 0.350 4.685 4.320 0.024 0.000 0.234 246 A C 0.853 178.029 177.584 -0.680 0.000 1.253 246 A CA -0.150 51.412 52.037 -0.791 0.000 0.894 246 A CB -0.309 18.493 19.000 -0.330 0.000 0.963 246 A HN 0.283 nan 8.150 nan 0.000 0.508 247 K N 1.446 121.585 120.400 -0.435 0.000 2.473 247 K HA 0.130 4.465 4.320 0.024 0.000 0.277 247 K C 0.985 177.434 176.600 -0.252 0.000 1.052 247 K CA 1.257 57.401 56.287 -0.238 0.000 1.114 247 K CB -0.183 32.266 32.500 -0.086 0.000 0.869 247 K HN 1.077 nan 8.250 nan 0.000 0.481 248 S N 2.627 118.265 115.700 -0.104 0.000 2.659 248 S HA -0.137 4.348 4.470 0.024 0.000 0.264 248 S C 0.570 175.312 174.600 0.236 0.000 1.310 248 S CA 0.661 58.868 58.200 0.010 0.000 1.262 248 S CB -2.199 61.002 63.200 0.002 0.000 1.548 248 S HN 0.501 nan 8.310 nan 0.000 0.657 249 F N 1.198 121.130 119.950 -0.030 0.000 2.797 249 F HA 0.637 5.178 4.527 0.023 0.000 0.302 249 F C 0.633 176.482 175.800 0.081 0.000 1.130 249 F CA -0.761 57.242 58.000 0.005 0.000 1.387 249 F CB -0.229 38.773 39.000 0.003 0.000 1.107 249 F HN 0.501 nan 8.300 nan 0.000 0.577 250 F N 0.470 120.437 119.950 0.029 0.000 2.608 250 F HA 0.522 5.064 4.527 0.024 0.000 0.309 250 F C -2.767 172.903 175.800 -0.216 0.000 1.103 250 F CA -2.874 55.081 58.000 -0.075 0.000 0.954 250 F CB 1.557 40.515 39.000 -0.070 0.000 1.267 250 F HN -0.311 nan 8.300 nan 0.000 0.444 251 P HA 0.158 nan 4.420 nan 0.000 0.266 251 P C -0.337 176.720 177.300 -0.405 0.000 1.215 251 P CA 0.301 63.117 63.100 -0.472 0.000 0.763 251 P CB 0.577 31.973 31.700 -0.507 0.000 0.806 252 E N 1.671 121.677 120.200 -0.323 0.000 2.478 252 E HA -0.075 4.290 4.350 0.024 0.000 0.194 252 E C 0.684 177.305 176.600 0.036 0.000 1.045 252 E CA 0.514 56.739 56.400 -0.292 0.000 0.868 252 E CB 0.163 29.757 29.700 -0.176 0.000 0.885 252 E HN 0.618 nan 8.360 nan 0.000 0.505 253 E N 0.854 121.042 120.200 -0.019 0.000 2.474 253 E HA 0.013 4.377 4.350 0.024 0.000 0.194 253 E C 0.473 177.085 176.600 0.020 0.000 1.041 253 E CA -0.278 56.136 56.400 0.023 0.000 0.874 253 E CB 0.247 29.943 29.700 -0.007 0.000 0.914 253 E HN 0.076 nan 8.360 nan 0.000 0.498 254 N N 1.826 120.529 118.700 0.005 0.000 2.454 254 N HA -0.027 4.728 4.740 0.024 0.000 0.260 254 N C -1.918 173.634 175.510 0.070 0.000 1.218 254 N CA -1.084 51.983 53.050 0.027 0.000 0.904 254 N CB 1.089 39.590 38.487 0.023 0.000 1.065 254 N HN -0.167 nan 8.380 nan 0.000 0.462 255 P HA -0.083 nan 4.420 nan 0.000 0.223 255 P C 0.378 177.548 177.300 -0.217 0.000 1.144 255 P CA 1.209 64.193 63.100 -0.194 0.000 0.783 255 P CB 0.090 31.571 31.700 -0.366 0.000 0.771 256 H N -3.780 115.396 119.070 0.177 0.000 2.563 256 H HA 0.072 4.642 4.556 0.024 0.000 0.264 256 H C 0.341 175.746 175.328 0.129 0.000 0.957 256 H CA -0.101 56.030 56.048 0.139 0.000 1.173 256 H CB -0.401 29.442 29.762 0.134 0.000 1.420 256 H HN 0.170 nan 8.280 nan 0.000 0.551 257 Y N 2.852 123.255 120.300 0.173 0.000 2.496 257 Y HA 0.065 4.630 4.550 0.024 0.000 0.334 257 Y C 1.442 177.302 175.900 -0.067 0.000 1.080 257 Y CA -0.657 57.496 58.100 0.089 0.000 1.355 257 Y CB 0.236 38.832 38.460 0.226 0.000 1.193 257 Y HN 0.110 nan 8.280 nan 0.000 0.523 258 I N 2.725 122.852 120.570 -0.739 0.000 4.018 258 I HA 0.609 4.794 4.170 0.024 0.000 0.337 258 I C 0.827 176.458 176.117 -0.810 0.000 1.327 258 I CA 0.489 61.255 61.300 -0.891 0.000 1.100 258 I CB -0.036 37.125 38.000 -1.399 0.000 1.025 258 I HN 0.770 nan 8.210 nan 0.000 0.396 259 G N 1.215 109.152 108.800 -1.437 0.000 2.396 259 G HA2 -0.132 3.843 3.960 0.024 0.000 0.254 259 G HA3 -0.132 3.843 3.960 0.024 0.000 0.254 259 G C -0.515 173.866 174.900 -0.865 0.000 1.248 259 G CA -0.344 44.027 45.100 -1.215 0.000 1.033 259 G HN 0.155 nan 8.290 nan 0.000 0.502 260 T N 0.808 114.781 114.554 -0.968 0.000 2.794 260 T HA 0.510 4.874 4.350 0.024 0.000 0.296 260 T C 0.542 175.181 174.700 -0.103 0.000 0.949 260 T CA 0.918 62.777 62.100 -0.402 0.000 1.101 260 T CB 1.305 70.019 68.868 -0.256 0.000 0.905 260 T HN 1.132 nan 8.240 nan 0.000 0.516 261 S N 3.498 119.168 115.700 -0.051 0.000 2.423 261 S HA 0.423 4.908 4.470 0.024 0.000 0.317 261 S C -1.164 173.544 174.600 0.181 0.000 1.065 261 S CA -0.678 57.561 58.200 0.065 0.000 1.111 261 S CB 0.003 63.219 63.200 0.027 0.000 0.968 261 S HN 0.757 nan 8.310 nan 0.000 0.474 262 W N 5.629 126.953 121.300 0.041 0.000 1.267 262 W HA 0.401 5.075 4.660 0.024 0.000 0.314 262 W C 0.592 177.178 176.519 0.113 0.000 0.896 262 W CA -0.454 56.926 57.345 0.060 0.000 1.521 262 W CB -0.003 29.474 29.460 0.028 0.000 1.654 262 W HN 1.059 nan 8.180 nan 0.000 0.454 263 G N 2.533 111.523 108.800 0.318 0.000 2.651 263 G HA2 -0.432 3.543 3.960 0.024 0.000 0.315 263 G HA3 -0.432 3.543 3.960 0.024 0.000 0.315 263 G C 1.066 176.050 174.900 0.140 0.000 1.258 263 G CA 1.269 46.487 45.100 0.196 0.000 1.002 263 G HN 0.602 nan 8.290 nan 0.000 0.551 264 E N 0.398 120.649 120.200 0.085 0.000 2.511 264 E HA 0.186 4.550 4.350 0.024 0.000 0.196 264 E C 1.689 178.313 176.600 0.041 0.000 1.066 264 E CA 1.203 57.638 56.400 0.058 0.000 0.871 264 E CB -0.061 29.656 29.700 0.029 0.000 0.863 264 E HN 1.206 nan 8.360 nan 0.000 0.520 265 V N -1.711 118.223 119.914 0.033 0.000 3.006 265 V HA 0.298 4.433 4.120 0.024 0.000 0.357 265 V C 0.247 176.455 176.094 0.190 0.000 1.377 265 V CA -0.814 61.505 62.300 0.032 0.000 1.198 265 V CB 0.122 31.861 31.823 -0.139 0.000 1.216 265 V HN 0.031 nan 8.190 nan 0.000 0.520 266 S N 0.546 116.381 115.700 0.225 0.000 2.589 266 S HA 0.477 4.962 4.470 0.024 0.000 0.265 266 S C -0.128 174.683 174.600 0.351 0.000 1.342 266 S CA -0.095 58.281 58.200 0.295 0.000 1.005 266 S CB 0.299 63.634 63.200 0.225 0.000 0.909 266 S HN 0.473 nan 8.310 nan 0.000 0.555 267 Y N 1.797 122.169 120.300 0.119 0.000 2.550 267 Y HA 0.160 4.725 4.550 0.024 0.000 0.343 267 Y C -1.910 174.065 175.900 0.125 0.000 1.245 267 Y CA -1.850 56.313 58.100 0.106 0.000 1.462 267 Y CB -0.793 37.712 38.460 0.074 0.000 1.340 267 Y HN 0.397 nan 8.280 nan 0.000 0.604 268 P HA 0.086 nan 4.420 nan 0.000 0.261 268 P C 0.698 178.144 177.300 0.243 0.000 1.183 268 P CA 1.860 65.052 63.100 0.154 0.000 0.761 268 P CB 0.310 32.051 31.700 0.069 0.000 0.785 269 G N 1.669 110.591 108.800 0.203 0.000 2.299 269 G HA2 -0.329 3.646 3.960 0.024 0.000 0.237 269 G HA3 -0.329 3.646 3.960 0.024 0.000 0.237 269 G C 1.058 176.205 174.900 0.412 0.000 1.027 269 G CA 0.262 45.516 45.100 0.256 0.000 0.619 269 G HN 0.388 nan 8.290 nan 0.000 0.513 270 V N 1.076 121.210 119.914 0.367 0.000 2.343 270 V HA -0.111 4.023 4.120 0.024 0.000 0.247 270 V C 2.443 178.651 176.094 0.190 0.000 1.051 270 V CA 2.910 65.347 62.300 0.228 0.000 1.036 270 V CB -0.410 31.483 31.823 0.116 0.000 0.654 270 V HN 0.629 nan 8.190 nan 0.000 0.451 271 E N 0.315 120.625 120.200 0.184 0.000 2.058 271 E HA -0.269 4.096 4.350 0.024 0.000 0.194 271 E C 2.305 178.997 176.600 0.153 0.000 0.997 271 E CA 1.560 58.051 56.400 0.152 0.000 0.801 271 E CB -0.045 29.737 29.700 0.138 0.000 0.746 271 E HN 0.572 nan 8.360 nan 0.000 0.450 272 K N -0.399 120.119 120.400 0.196 0.000 2.026 272 K HA -0.104 4.231 4.320 0.024 0.000 0.208 272 K C 2.256 179.010 176.600 0.256 0.000 1.048 272 K CA 1.770 58.199 56.287 0.236 0.000 0.929 272 K CB -0.198 32.485 32.500 0.305 0.000 0.713 272 K HN 0.147 nan 8.250 nan 0.000 0.439 273 T N 1.549 116.315 114.554 0.354 0.000 2.720 273 T HA -0.143 4.222 4.350 0.024 0.000 0.268 273 T C 1.826 176.553 174.700 0.046 0.000 1.037 273 T CA 1.257 63.522 62.100 0.275 0.000 1.144 273 T CB -0.056 69.043 68.868 0.385 0.000 0.864 273 T HN 0.104 nan 8.240 nan 0.000 0.444 274 M N 0.945 120.587 119.600 0.071 0.000 2.175 274 M HA 0.037 4.531 4.480 0.024 0.000 0.264 274 M C 2.254 178.560 176.300 0.009 0.000 1.063 274 M CA 1.272 56.593 55.300 0.035 0.000 1.119 274 M CB -0.939 31.697 32.600 0.059 0.000 1.377 274 M HN 0.190 nan 8.290 nan 0.000 0.415 275 K N 0.242 120.652 120.400 0.017 0.000 2.148 275 K HA -0.152 4.183 4.320 0.024 0.000 0.204 275 K C 1.591 178.150 176.600 -0.069 0.000 1.050 275 K CA 1.018 57.303 56.287 -0.002 0.000 0.942 275 K CB 0.259 32.777 32.500 0.030 0.000 0.724 275 K HN 0.186 nan 8.250 nan 0.000 0.446 276 E N 0.281 120.376 120.200 -0.175 0.000 2.299 276 E HA 0.044 4.409 4.350 0.024 0.000 0.193 276 E C 0.266 176.700 176.600 -0.276 0.000 0.998 276 E CA 0.162 56.357 56.400 -0.341 0.000 0.851 276 E CB 0.015 29.167 29.700 -0.914 0.000 0.795 276 E HN 0.280 nan 8.360 nan 0.000 0.492 277 A N 1.983 124.692 122.820 -0.185 0.000 2.561 277 A HA -0.062 4.272 4.320 0.024 0.000 0.234 277 A C 0.711 178.259 177.584 -0.060 0.000 1.055 277 A CA 0.213 52.189 52.037 -0.102 0.000 0.756 277 A CB 0.228 19.207 19.000 -0.034 0.000 0.986 277 A HN -0.050 nan 8.150 nan 0.000 0.505 278 D N 0.670 121.043 120.400 -0.046 0.000 2.289 278 D HA 0.250 4.905 4.640 0.024 0.000 0.207 278 D C 0.581 176.890 176.300 0.015 0.000 0.966 278 D CA 1.704 55.682 54.000 -0.035 0.000 0.868 278 D CB 0.146 40.911 40.800 -0.058 0.000 0.943 278 D HN 0.710 nan 8.370 nan 0.000 0.514 279 A N 0.403 123.262 122.820 0.066 0.000 2.459 279 A HA 0.521 4.855 4.320 0.024 0.000 0.296 279 A C -1.112 176.563 177.584 0.152 0.000 1.039 279 A CA -0.567 51.582 52.037 0.187 0.000 0.698 279 A CB 1.907 21.059 19.000 0.254 0.000 1.261 279 A HN -0.098 nan 8.150 nan 0.000 0.405 280 V N 3.635 123.645 119.914 0.160 0.000 2.378 280 V HA 0.374 4.509 4.120 0.024 0.000 0.288 280 V C -0.323 175.849 176.094 0.130 0.000 1.016 280 V CA -0.184 62.189 62.300 0.121 0.000 0.840 280 V CB 1.326 33.206 31.823 0.095 0.000 0.994 280 V HN 0.724 nan 8.190 nan 0.000 0.431 281 I N 4.709 125.362 120.570 0.138 0.000 2.287 281 I HA 0.494 4.679 4.170 0.024 0.000 0.290 281 I C 0.694 176.875 176.117 0.107 0.000 1.069 281 I CA -0.236 61.144 61.300 0.133 0.000 1.237 281 I CB 1.173 39.289 38.000 0.194 0.000 1.418 281 I HN 0.655 nan 8.210 nan 0.000 0.481 282 A N 8.313 131.190 122.820 0.096 0.000 2.302 282 A HA 0.596 4.931 4.320 0.024 0.000 0.295 282 A C -0.162 177.443 177.584 0.034 0.000 1.235 282 A CA -0.418 51.673 52.037 0.090 0.000 0.876 282 A CB 0.142 19.253 19.000 0.184 0.000 1.133 282 A HN 0.740 nan 8.150 nan 0.000 0.533 283 L N 2.833 124.066 121.223 0.016 0.000 2.270 283 L HA 0.464 4.819 4.340 0.024 0.000 0.286 283 L C 1.062 177.915 176.870 -0.028 0.000 1.059 283 L CA -0.035 54.809 54.840 0.005 0.000 0.839 283 L CB 0.705 42.788 42.059 0.039 0.000 1.221 283 L HN 1.048 nan 8.230 nan 0.000 0.431 284 A N 3.771 126.560 122.820 -0.052 0.000 2.466 284 A HA -0.127 4.207 4.320 0.024 0.000 0.295 284 A C -2.275 175.228 177.584 -0.135 0.000 1.465 284 A CA -0.268 51.722 52.037 -0.077 0.000 0.744 284 A CB -1.732 17.238 19.000 -0.050 0.000 1.098 284 A HN 0.494 nan 8.150 nan 0.000 0.402 285 P HA 0.526 nan 4.420 nan 0.000 0.279 285 P C -0.428 176.566 177.300 -0.510 0.000 1.252 285 P CA -0.336 62.475 63.100 -0.481 0.000 0.811 285 P CB 1.727 32.913 31.700 -0.857 0.000 1.035 286 V N 2.970 122.573 119.914 -0.519 0.000 2.376 286 V HA 0.267 4.401 4.120 0.024 0.000 0.287 286 V C -0.426 175.454 176.094 -0.358 0.000 1.015 286 V CA -0.311 61.786 62.300 -0.337 0.000 0.834 286 V CB 0.277 31.992 31.823 -0.180 0.000 1.001 286 V HN 0.316 nan 8.190 nan 0.000 0.428 287 F N 5.567 125.541 119.950 0.039 0.000 2.335 287 F HA 0.482 5.023 4.527 0.023 0.000 0.365 287 F C 0.632 176.497 175.800 0.109 0.000 1.122 287 F CA -0.781 57.265 58.000 0.075 0.000 1.151 287 F CB 0.477 39.557 39.000 0.133 0.000 1.282 287 F HN 0.679 nan 8.300 nan 0.000 0.513 288 N N 0.193 118.975 118.700 0.136 0.000 3.002 288 N HA 0.231 4.985 4.740 0.024 0.000 0.331 288 N C 0.564 175.783 175.510 -0.484 0.000 1.384 288 N CA -0.704 52.342 53.050 -0.007 0.000 0.780 288 N CB 0.266 38.754 38.487 0.002 0.000 1.492 288 N HN 0.250 nan 8.380 nan 0.000 0.608 289 D N -1.513 118.493 120.400 -0.657 0.000 2.219 289 D HA -0.181 4.474 4.640 0.024 0.000 0.205 289 D C 0.955 177.117 176.300 -0.231 0.000 0.970 289 D CA 1.310 54.691 54.000 -1.032 0.000 0.851 289 D CB -0.377 40.083 40.800 -0.568 0.000 0.943 289 D HN 0.436 nan 8.370 nan 0.000 0.488 290 Y N 1.725 121.963 120.300 -0.102 0.000 2.243 290 Y HA -0.022 4.544 4.550 0.027 0.000 0.293 290 Y C 2.889 179.060 175.900 0.451 0.000 1.124 290 Y CA 0.744 59.032 58.100 0.312 0.000 1.159 290 Y CB -0.726 37.988 38.460 0.423 0.000 1.008 290 Y HN 0.137 nan 8.280 nan 0.000 0.527 291 S N -1.301 114.586 115.700 0.312 0.000 2.522 291 S HA -0.063 4.421 4.470 0.024 0.000 0.227 291 S C 1.489 176.269 174.600 0.301 0.000 0.986 291 S CA 0.966 59.279 58.200 0.189 0.000 0.929 291 S CB -0.891 62.285 63.200 -0.039 0.000 0.769 291 S HN 0.457 nan 8.310 nan 0.000 0.529 292 T N -1.838 112.842 114.554 0.210 0.000 3.145 292 T HA 0.238 4.602 4.350 0.024 0.000 0.255 292 T C 0.331 175.131 174.700 0.167 0.000 1.039 292 T CA 0.298 62.511 62.100 0.189 0.000 0.928 292 T CB -0.745 68.191 68.868 0.113 0.000 1.029 292 T HN 0.295 nan 8.240 nan 0.000 0.554 293 T N 1.766 116.476 114.554 0.261 0.000 3.704 293 T HA -0.057 4.307 4.350 0.024 0.000 0.388 293 T C 1.232 175.881 174.700 -0.084 0.000 0.763 293 T CA 0.833 63.012 62.100 0.131 0.000 2.005 293 T CB -2.227 66.724 68.868 0.138 0.000 1.752 293 T HN 1.753 nan 8.240 nan 0.000 0.747 294 G N 0.514 109.184 108.800 -0.217 0.000 2.221 294 G HA2 -0.280 3.695 3.960 0.024 0.000 0.265 294 G HA3 -0.280 3.695 3.960 0.024 0.000 0.265 294 G C 0.454 175.320 174.900 -0.057 0.000 1.041 294 G CA 0.612 45.564 45.100 -0.247 0.000 0.807 294 G HN 1.369 nan 8.290 nan 0.000 0.502 295 W N -2.868 118.481 121.300 0.082 0.000 3.456 295 W HA -0.327 4.346 4.660 0.022 0.000 0.314 295 W C 1.900 178.444 176.519 0.041 0.000 1.192 295 W CA 1.393 58.774 57.345 0.060 0.000 0.654 295 W CB -2.294 27.189 29.460 0.037 0.000 2.251 295 W HN 0.997 nan 8.180 nan 0.000 1.360 296 T N -4.148 110.516 114.554 0.183 0.000 3.054 296 T HA 0.024 4.389 4.350 0.024 0.000 0.259 296 T C 0.484 175.258 174.700 0.124 0.000 1.092 296 T CA 1.165 63.342 62.100 0.129 0.000 1.121 296 T CB 0.250 69.163 68.868 0.075 0.000 0.912 296 T HN 0.086 nan 8.240 nan 0.000 0.489 297 D N 0.713 121.201 120.400 0.146 0.000 2.434 297 D HA 0.410 5.065 4.640 0.024 0.000 0.275 297 D C -1.022 175.352 176.300 0.123 0.000 1.172 297 D CA -0.670 53.411 54.000 0.136 0.000 0.916 297 D CB -0.127 40.774 40.800 0.169 0.000 1.041 297 D HN 0.404 nan 8.370 nan 0.000 0.501 298 I N 3.224 123.838 120.570 0.074 0.000 2.378 298 I HA 0.377 4.562 4.170 0.024 0.000 0.291 298 I C -1.820 174.241 176.117 -0.094 0.000 0.992 298 I CA -2.134 59.154 61.300 -0.021 0.000 1.154 298 I CB 1.752 39.768 38.000 0.027 0.000 1.315 298 I HN 0.170 nan 8.210 nan 0.000 0.448 299 P HA 0.024 nan 4.420 nan 0.000 0.268 299 P C -0.619 176.618 177.300 -0.106 0.000 1.205 299 P CA -0.264 62.745 63.100 -0.152 0.000 0.771 299 P CB 0.384 31.947 31.700 -0.229 0.000 0.858 300 D N 3.809 124.186 120.400 -0.039 0.000 2.412 300 D HA -0.011 4.643 4.640 0.024 0.000 0.257 300 D C -1.436 174.858 176.300 -0.011 0.000 1.217 300 D CA -1.550 52.441 54.000 -0.016 0.000 0.897 300 D CB 0.592 41.398 40.800 0.010 0.000 1.132 300 D HN 0.137 nan 8.370 nan 0.000 0.493 301 P HA -0.121 nan 4.420 nan 0.000 0.218 301 P C 0.722 178.037 177.300 0.025 0.000 1.148 301 P CA 1.169 64.259 63.100 -0.017 0.000 0.822 301 P CB 0.298 31.984 31.700 -0.023 0.000 0.784 302 K N -0.497 119.934 120.400 0.051 0.000 2.439 302 K HA -0.011 4.323 4.320 0.024 0.000 0.197 302 K C 1.576 178.303 176.600 0.212 0.000 1.041 302 K CA 0.971 57.323 56.287 0.108 0.000 0.970 302 K CB -0.219 32.327 32.500 0.078 0.000 0.773 302 K HN 0.173 nan 8.250 nan 0.000 0.479 303 K N -0.258 120.245 120.400 0.171 0.000 2.355 303 K HA 0.154 4.488 4.320 0.024 0.000 0.198 303 K C -0.369 176.374 176.600 0.238 0.000 1.039 303 K CA -0.281 56.154 56.287 0.247 0.000 1.075 303 K CB 0.428 33.005 32.500 0.128 0.000 0.870 303 K HN -0.042 nan 8.250 nan 0.000 0.540 304 L N 1.709 122.986 121.223 0.091 0.000 2.276 304 L HA 0.216 4.571 4.340 0.024 0.000 0.286 304 L C -0.778 176.014 176.870 -0.130 0.000 1.061 304 L CA -0.376 54.470 54.840 0.011 0.000 0.807 304 L CB 1.372 43.429 42.059 -0.004 0.000 1.177 304 L HN -0.262 nan 8.230 nan 0.000 0.429 305 V N 6.651 126.511 119.914 -0.090 0.000 2.347 305 V HA 0.301 4.435 4.120 0.024 0.000 0.280 305 V C -0.303 175.761 176.094 -0.049 0.000 1.021 305 V CA -0.562 61.653 62.300 -0.143 0.000 0.847 305 V CB 1.307 33.086 31.823 -0.074 0.000 0.990 305 V HN 0.571 nan 8.190 nan 0.000 0.444 306 L N 5.833 127.016 121.223 -0.067 0.000 2.270 306 L HA 0.709 5.063 4.340 0.024 0.000 0.286 306 L C 0.513 177.326 176.870 -0.094 0.000 1.059 306 L CA -0.080 54.744 54.840 -0.026 0.000 0.839 306 L CB 0.841 42.902 42.059 0.004 0.000 1.221 306 L HN 0.685 nan 8.230 nan 0.000 0.431 307 A N 5.259 128.018 122.820 -0.101 0.000 2.540 307 A HA 0.550 4.885 4.320 0.024 0.000 0.340 307 A C 0.042 177.551 177.584 -0.125 0.000 1.424 307 A CA -0.663 51.254 52.037 -0.201 0.000 0.940 307 A CB -0.166 18.714 19.000 -0.200 0.000 1.149 307 A HN 0.629 nan 8.150 nan 0.000 0.505 308 E N 2.199 122.329 120.200 -0.117 0.000 2.342 308 E HA 0.166 4.531 4.350 0.024 0.000 0.257 308 E C -1.646 174.902 176.600 -0.088 0.000 1.150 308 E CA -1.857 54.492 56.400 -0.084 0.000 0.926 308 E CB 0.257 29.918 29.700 -0.065 0.000 1.074 308 E HN 0.244 nan 8.360 nan 0.000 0.449 309 P HA -0.094 nan 4.420 nan 0.000 0.217 309 P C 0.623 177.856 177.300 -0.112 0.000 1.148 309 P CA 1.595 64.638 63.100 -0.094 0.000 0.828 309 P CB 0.276 31.910 31.700 -0.110 0.000 0.783 310 R N -1.768 118.673 120.500 -0.098 0.000 2.549 310 R HA 0.265 4.619 4.340 0.024 0.000 0.361 310 R C -0.004 176.297 176.300 0.001 0.000 0.969 310 R CA 0.129 56.184 56.100 -0.075 0.000 1.158 310 R CB 0.730 30.950 30.300 -0.134 0.000 1.456 310 R HN 0.185 nan 8.270 nan 0.000 0.540 311 S N -1.292 114.386 115.700 -0.036 0.000 2.565 311 S HA 0.568 5.053 4.470 0.024 0.000 0.269 311 S C -0.931 173.608 174.600 -0.101 0.000 1.153 311 S CA -0.785 57.398 58.200 -0.028 0.000 0.835 311 S CB 2.413 65.607 63.200 -0.010 0.000 1.122 311 S HN -0.142 nan 8.310 nan 0.000 0.462 312 V N 1.348 121.215 119.914 -0.079 0.000 2.588 312 V HA 0.627 4.761 4.120 0.024 0.000 0.304 312 V C -0.854 175.243 176.094 0.005 0.000 1.042 312 V CA -0.674 61.529 62.300 -0.162 0.000 0.877 312 V CB 1.820 33.396 31.823 -0.411 0.000 0.996 312 V HN 0.861 nan 8.190 nan 0.000 0.425 313 V N 5.116 125.001 119.914 -0.048 0.000 2.357 313 V HA 0.676 4.811 4.120 0.024 0.000 0.284 313 V C -0.399 175.656 176.094 -0.066 0.000 1.018 313 V CA -0.504 61.774 62.300 -0.038 0.000 0.841 313 V CB 1.659 33.446 31.823 -0.059 0.000 0.991 313 V HN 0.637 nan 8.190 nan 0.000 0.437 314 V N 5.261 125.162 119.914 -0.022 0.000 2.777 314 V HA 0.569 4.704 4.120 0.024 0.000 0.306 314 V C 0.210 176.254 176.094 -0.083 0.000 1.112 314 V CA -0.347 61.881 62.300 -0.121 0.000 0.917 314 V CB 1.875 33.677 31.823 -0.036 0.000 1.018 314 V HN 0.944 nan 8.190 nan 0.000 0.426 315 N N 4.291 122.836 118.700 -0.260 0.000 2.747 315 N HA -0.153 4.602 4.740 0.024 0.000 0.249 315 N C 0.841 176.364 175.510 0.021 0.000 1.107 315 N CA 1.995 55.039 53.050 -0.010 0.000 0.707 315 N CB -1.186 37.395 38.487 0.157 0.000 1.054 315 N HN 2.328 nan 8.380 nan 0.000 0.555 316 G N -1.076 107.700 108.800 -0.040 0.000 2.160 316 G HA2 -0.279 3.696 3.960 0.024 0.000 0.251 316 G HA3 -0.279 3.696 3.960 0.024 0.000 0.251 316 G C 0.039 174.893 174.900 -0.076 0.000 1.008 316 G CA 0.549 45.626 45.100 -0.038 0.000 0.724 316 G HN 0.569 nan 8.290 nan 0.000 0.514 317 I N -0.723 119.779 120.570 -0.113 0.000 2.545 317 I HA 0.483 4.668 4.170 0.024 0.000 0.292 317 I C 0.311 176.189 176.117 -0.399 0.000 1.040 317 I CA -1.109 60.021 61.300 -0.283 0.000 1.068 317 I CB 2.089 39.871 38.000 -0.363 0.000 1.251 317 I HN 0.113 nan 8.210 nan 0.000 0.424 318 R N 5.165 125.399 120.500 -0.444 0.000 2.312 318 R HA 0.534 4.889 4.340 0.024 0.000 0.311 318 R C -1.736 174.264 176.300 -0.501 0.000 1.004 318 R CA -0.311 55.590 56.100 -0.331 0.000 0.902 318 R CB 0.745 30.938 30.300 -0.178 0.000 1.073 318 R HN 0.424 nan 8.270 nan 0.000 0.457 319 F N 6.930 126.843 119.950 -0.061 0.000 2.443 319 F HA 0.364 4.906 4.527 0.024 0.000 0.369 319 F C -1.817 173.954 175.800 -0.048 0.000 1.090 319 F CA -2.262 55.707 58.000 -0.051 0.000 1.129 319 F CB 1.342 40.306 39.000 -0.059 0.000 1.367 319 F HN 0.399 nan 8.300 nan 0.000 0.465 320 P HA 0.077 nan 4.420 nan 0.000 0.273 320 P C 0.126 177.482 177.300 0.095 0.000 1.250 320 P CA 0.073 63.212 63.100 0.065 0.000 0.793 320 P CB 1.085 32.805 31.700 0.032 0.000 1.011 321 S N -2.662 113.096 115.700 0.097 0.000 3.672 321 S HA -0.087 4.398 4.470 0.024 0.000 0.319 321 S C 0.006 174.676 174.600 0.116 0.000 1.151 321 S CA 0.627 58.901 58.200 0.122 0.000 0.911 321 S CB -1.994 61.249 63.200 0.073 0.000 0.939 321 S HN 0.418 nan 8.310 nan 0.000 0.524 322 V N 2.461 122.461 119.914 0.143 0.000 2.349 322 V HA 0.300 4.435 4.120 0.024 0.000 0.284 322 V C 0.350 176.555 176.094 0.184 0.000 1.014 322 V CA -0.637 61.721 62.300 0.096 0.000 0.826 322 V CB 0.962 32.794 31.823 0.015 0.000 1.009 322 V HN 0.511 nan 8.190 nan 0.000 0.431 323 H N 3.936 123.003 119.070 -0.005 0.000 2.722 323 H HA 0.117 4.688 4.556 0.025 0.000 0.328 323 H C 0.886 176.221 175.328 0.013 0.000 1.067 323 H CA -0.808 55.236 56.048 -0.006 0.000 1.447 323 H CB 1.971 31.732 29.762 -0.001 0.000 1.469 323 H HN 0.520 nan 8.280 nan 0.000 0.544 324 L N 4.135 125.415 121.223 0.096 0.000 2.081 324 L HA -0.225 4.129 4.340 0.024 0.000 0.212 324 L C 2.331 179.271 176.870 0.117 0.000 1.080 324 L CA 1.818 56.707 54.840 0.081 0.000 0.754 324 L CB -0.545 41.524 42.059 0.016 0.000 0.893 324 L HN 0.606 nan 8.230 nan 0.000 0.433 325 K N -0.928 119.526 120.400 0.091 0.000 2.057 325 K HA -0.185 4.149 4.320 0.024 0.000 0.207 325 K C 1.665 178.301 176.600 0.061 0.000 1.049 325 K CA 1.766 58.091 56.287 0.065 0.000 0.931 325 K CB -0.151 32.381 32.500 0.053 0.000 0.714 325 K HN 0.389 nan 8.250 nan 0.000 0.440 326 D N -0.242 120.206 120.400 0.080 0.000 2.117 326 D HA -0.174 4.480 4.640 0.024 0.000 0.198 326 D C 1.767 178.092 176.300 0.042 0.000 0.982 326 D CA 0.955 54.980 54.000 0.043 0.000 0.828 326 D CB -0.447 40.365 40.800 0.021 0.000 0.967 326 D HN 0.289 nan 8.370 nan 0.000 0.464 327 Y N 1.697 121.963 120.300 -0.056 0.000 2.128 327 Y HA -0.178 4.387 4.550 0.025 0.000 0.284 327 Y C 2.214 178.035 175.900 -0.131 0.000 1.154 327 Y CA 1.391 59.431 58.100 -0.101 0.000 1.149 327 Y CB -0.492 37.903 38.460 -0.109 0.000 0.976 327 Y HN -0.115 nan 8.280 nan 0.000 0.505 328 L N -0.970 120.165 121.223 -0.146 0.000 2.056 328 L HA -0.228 4.126 4.340 0.024 0.000 0.207 328 L C 2.406 179.194 176.870 -0.136 0.000 1.078 328 L CA 1.828 56.509 54.840 -0.264 0.000 0.749 328 L CB -0.886 41.132 42.059 -0.069 0.000 0.901 328 L HN 0.217 nan 8.230 nan 0.000 0.433 329 T N -0.915 113.603 114.554 -0.059 0.000 2.708 329 T HA -0.231 4.134 4.350 0.024 0.000 0.266 329 T C 2.013 176.686 174.700 -0.045 0.000 1.037 329 T CA 1.535 63.621 62.100 -0.023 0.000 1.146 329 T CB -0.145 68.717 68.868 -0.010 0.000 0.865 329 T HN 0.163 nan 8.240 nan 0.000 0.435 330 R N 0.545 120.996 120.500 -0.081 0.000 2.096 330 R HA 0.025 4.379 4.340 0.024 0.000 0.235 330 R C 2.161 178.395 176.300 -0.109 0.000 1.127 330 R CA 1.031 57.080 56.100 -0.085 0.000 0.968 330 R CB -0.801 29.448 30.300 -0.087 0.000 0.861 330 R HN 0.235 nan 8.270 nan 0.000 0.440 331 L N 0.245 121.345 121.223 -0.206 0.000 2.056 331 L HA 0.078 4.432 4.340 0.024 0.000 0.207 331 L C 2.085 178.979 176.870 0.040 0.000 1.078 331 L CA 2.098 56.828 54.840 -0.183 0.000 0.749 331 L CB -0.950 40.808 42.059 -0.503 0.000 0.901 331 L HN 0.308 nan 8.230 nan 0.000 0.433 332 A N -1.501 121.377 122.820 0.095 0.000 2.070 332 A HA -0.223 4.111 4.320 0.024 0.000 0.220 332 A C 2.118 179.727 177.584 0.042 0.000 1.159 332 A CA 1.522 53.638 52.037 0.131 0.000 0.656 332 A CB -0.439 18.636 19.000 0.124 0.000 0.800 332 A HN 0.655 nan 8.150 nan 0.000 0.453 333 Q N -0.823 118.985 119.800 0.014 0.000 2.311 333 Q HA -0.007 4.348 4.340 0.024 0.000 0.203 333 Q C 1.415 177.415 176.000 -0.001 0.000 0.954 333 Q CA 1.167 56.971 55.803 0.000 0.000 0.885 333 Q CB 0.060 28.792 28.738 -0.010 0.000 0.963 333 Q HN 0.632 nan 8.270 nan 0.000 0.471 334 K N -0.482 119.919 120.400 0.001 0.000 2.425 334 K HA 0.180 4.515 4.320 0.024 0.000 0.201 334 K C 0.235 176.843 176.600 0.013 0.000 1.128 334 K CA -0.080 56.208 56.287 0.001 0.000 1.000 334 K CB 1.169 33.663 32.500 -0.010 0.000 0.961 334 K HN -0.066 nan 8.250 nan 0.000 0.555 335 V N 2.723 122.655 119.914 0.030 0.000 2.811 335 V HA 0.051 4.186 4.120 0.024 0.000 0.302 335 V C 0.135 176.232 176.094 0.006 0.000 1.063 335 V CA -0.064 62.261 62.300 0.042 0.000 1.088 335 V CB 1.333 33.219 31.823 0.105 0.000 0.982 335 V HN 0.398 nan 8.190 nan 0.000 0.485 336 S N 5.130 120.832 115.700 0.004 0.000 2.745 336 S HA 0.605 5.090 4.470 0.024 0.000 0.292 336 S C -0.444 174.139 174.600 -0.028 0.000 1.133 336 S CA -0.896 57.298 58.200 -0.010 0.000 0.998 336 S CB 1.153 64.353 63.200 0.000 0.000 1.087 336 S HN 0.622 nan 8.310 nan 0.000 0.551 337 K N 1.516 121.900 120.400 -0.027 0.000 2.472 337 K HA 0.173 4.507 4.320 0.024 0.000 0.280 337 K C -0.433 176.154 176.600 -0.023 0.000 1.028 337 K CA 0.574 56.840 56.287 -0.034 0.000 1.045 337 K CB 0.143 32.635 32.500 -0.013 0.000 0.902 337 K HN 0.394 nan 8.250 nan 0.000 0.478 338 K N 2.962 123.340 120.400 -0.037 0.000 2.753 338 K HA 0.086 4.421 4.320 0.024 0.000 0.185 338 K C 0.097 176.694 176.600 -0.005 0.000 1.071 338 K CA -0.149 56.130 56.287 -0.013 0.000 0.999 338 K CB 0.982 33.477 32.500 -0.008 0.000 1.244 338 K HN 0.724 nan 8.250 nan 0.000 0.594 339 T N -2.929 111.636 114.554 0.020 0.000 3.148 339 T HA -0.014 4.350 4.350 0.024 0.000 0.253 339 T C 1.838 176.584 174.700 0.076 0.000 1.134 339 T CA 0.659 62.789 62.100 0.051 0.000 1.051 339 T CB 0.151 69.058 68.868 0.065 0.000 0.959 339 T HN 0.408 nan 8.240 nan 0.000 0.525 340 G N 2.010 110.847 108.800 0.062 0.000 2.574 340 G HA2 -0.206 3.769 3.960 0.024 0.000 0.220 340 G HA3 -0.206 3.769 3.960 0.024 0.000 0.220 340 G C 1.810 176.786 174.900 0.126 0.000 1.173 340 G CA 1.033 46.181 45.100 0.080 0.000 0.772 340 G HN 0.751 nan 8.290 nan 0.000 0.585 341 A N -0.211 122.669 122.820 0.100 0.000 1.929 341 A HA 0.236 4.571 4.320 0.024 0.000 0.216 341 A C 2.344 180.070 177.584 0.236 0.000 1.176 341 A CA 1.569 53.687 52.037 0.134 0.000 0.628 341 A CB -0.328 18.705 19.000 0.055 0.000 0.816 341 A HN 0.446 nan 8.150 nan 0.000 0.444 342 L N 0.116 121.447 121.223 0.180 0.000 2.093 342 L HA -0.129 4.226 4.340 0.024 0.000 0.208 342 L C 1.537 178.565 176.870 0.263 0.000 1.085 342 L CA 2.277 57.248 54.840 0.218 0.000 0.755 342 L CB -0.587 41.576 42.059 0.173 0.000 0.904 342 L HN 0.316 nan 8.230 nan 0.000 0.435 343 D N -0.938 119.586 120.400 0.206 0.000 2.117 343 D HA -0.241 4.414 4.640 0.024 0.000 0.198 343 D C 2.042 178.449 176.300 0.178 0.000 0.982 343 D CA 1.536 55.634 54.000 0.163 0.000 0.828 343 D CB -0.364 40.511 40.800 0.126 0.000 0.967 343 D HN 0.409 nan 8.370 nan 0.000 0.464 344 F N 0.803 120.811 119.950 0.097 0.000 2.126 344 F HA -0.242 4.300 4.527 0.024 0.000 0.299 344 F C 2.130 177.993 175.800 0.105 0.000 1.096 344 F CA 1.134 59.185 58.000 0.085 0.000 1.255 344 F CB -0.336 38.715 39.000 0.085 0.000 0.997 344 F HN -0.109 nan 8.300 nan 0.000 0.479 345 F N 1.491 121.555 119.950 0.191 0.000 2.069 345 F HA -0.191 4.351 4.527 0.025 0.000 0.298 345 F C 2.270 178.048 175.800 -0.036 0.000 1.113 345 F CA 2.146 60.197 58.000 0.084 0.000 1.214 345 F CB -0.696 38.377 39.000 0.121 0.000 0.978 345 F HN -0.140 nan 8.300 nan 0.000 0.474 346 K N 0.045 120.411 120.400 -0.056 0.000 2.063 346 K HA -0.180 4.155 4.320 0.024 0.000 0.208 346 K C 2.273 178.736 176.600 -0.229 0.000 1.048 346 K CA 1.714 57.903 56.287 -0.164 0.000 0.928 346 K CB -0.519 31.992 32.500 0.018 0.000 0.713 346 K HN 0.422 nan 8.250 nan 0.000 0.442 347 S N 0.860 116.435 115.700 -0.207 0.000 2.507 347 S HA -0.030 4.455 4.470 0.024 0.000 0.235 347 S C 1.782 176.197 174.600 -0.308 0.000 0.988 347 S CA 0.580 58.646 58.200 -0.223 0.000 0.944 347 S CB -0.312 62.770 63.200 -0.197 0.000 0.762 347 S HN 0.207 nan 8.310 nan 0.000 0.526 348 L N 0.617 121.592 121.223 -0.412 0.000 2.313 348 L HA 0.077 4.431 4.340 0.024 0.000 0.214 348 L C 0.486 177.190 176.870 -0.277 0.000 1.119 348 L CA 0.200 54.812 54.840 -0.379 0.000 0.809 348 L CB -0.804 41.009 42.059 -0.410 0.000 0.933 348 L HN 0.261 nan 8.230 nan 0.000 0.449 349 N N -0.136 118.392 118.700 -0.287 0.000 2.716 349 N HA -0.235 4.519 4.740 0.024 0.000 0.250 349 N C 0.885 176.281 175.510 -0.191 0.000 1.033 349 N CA 0.848 53.771 53.050 -0.211 0.000 0.727 349 N CB -0.788 37.614 38.487 -0.142 0.000 0.950 349 N HN 0.429 nan 8.380 nan 0.000 0.541 350 A N -0.456 122.211 122.820 -0.254 0.000 2.167 350 A HA 0.427 4.761 4.320 0.024 0.000 0.214 350 A C 1.502 179.022 177.584 -0.106 0.000 1.151 350 A CA 1.545 53.482 52.037 -0.165 0.000 0.735 350 A CB -0.201 18.699 19.000 -0.166 0.000 0.802 350 A HN 1.335 nan 8.150 nan 0.000 0.467 351 G N -1.009 107.719 108.800 -0.120 0.000 2.760 351 G HA2 -0.094 3.881 3.960 0.024 0.000 0.246 351 G HA3 -0.094 3.881 3.960 0.024 0.000 0.246 351 G C -0.381 174.513 174.900 -0.009 0.000 1.359 351 G CA -0.001 45.064 45.100 -0.058 0.000 0.861 351 G HN 0.583 nan 8.290 nan 0.000 0.541 352 E N -1.475 118.728 120.200 0.005 0.000 2.322 352 E HA 0.608 4.972 4.350 0.024 0.000 0.257 352 E C 0.541 177.123 176.600 -0.030 0.000 1.155 352 E CA -0.784 55.630 56.400 0.024 0.000 0.936 352 E CB 0.884 30.599 29.700 0.026 0.000 1.130 352 E HN 0.816 nan 8.360 nan 0.000 0.465 353 L N 2.446 123.609 121.223 -0.099 0.000 2.534 353 L HA 0.055 4.410 4.340 0.024 0.000 0.271 353 L C -0.043 176.759 176.870 -0.113 0.000 1.178 353 L CA 0.676 55.392 54.840 -0.206 0.000 0.907 353 L CB 0.090 41.865 42.059 -0.473 0.000 1.164 353 L HN 0.338 nan 8.230 nan 0.000 0.482 354 K N 6.043 126.392 120.400 -0.085 0.000 2.382 354 K HA 0.091 4.425 4.320 0.024 0.000 0.286 354 K C -0.663 175.907 176.600 -0.050 0.000 1.062 354 K CA 0.127 56.383 56.287 -0.053 0.000 1.000 354 K CB 0.174 32.650 32.500 -0.040 0.000 0.954 354 K HN 0.621 nan 8.250 nan 0.000 0.470 355 K N 2.173 122.552 120.400 -0.036 0.000 2.208 355 K HA 0.403 4.738 4.320 0.024 0.000 0.247 355 K C -0.566 176.025 176.600 -0.015 0.000 0.953 355 K CA -0.918 55.354 56.287 -0.025 0.000 0.837 355 K CB 1.870 34.359 32.500 -0.019 0.000 1.131 355 K HN 0.637 nan 8.250 nan 0.000 0.431 356 A N 1.238 124.051 122.820 -0.011 0.000 2.366 356 A HA 0.577 4.912 4.320 0.024 0.000 0.249 356 A C -0.231 177.350 177.584 -0.004 0.000 1.084 356 A CA -0.242 51.791 52.037 -0.008 0.000 0.794 356 A CB 0.399 19.396 19.000 -0.006 0.000 1.034 356 A HN 0.759 nan 8.150 nan 0.000 0.491 357 A N 1.488 124.307 122.820 -0.003 0.000 2.264 357 A HA 0.699 5.034 4.320 0.024 0.000 0.304 357 A C -2.390 175.195 177.584 0.002 0.000 1.100 357 A CA -1.722 50.315 52.037 -0.000 0.000 0.839 357 A CB -0.523 18.477 19.000 -0.000 0.000 1.121 357 A HN 0.643 nan 8.150 nan 0.000 0.496 358 P HA 0.165 nan 4.420 nan 0.000 0.255 358 P C -0.097 177.207 177.300 0.006 0.000 1.161 358 P CA 0.784 63.888 63.100 0.006 0.000 0.768 358 P CB 0.127 31.832 31.700 0.007 0.000 0.746 359 A N 3.351 126.175 122.820 0.007 0.000 2.346 359 A HA 0.185 4.520 4.320 0.024 0.000 0.252 359 A C 0.385 177.975 177.584 0.009 0.000 1.089 359 A CA -0.398 51.644 52.037 0.008 0.000 0.797 359 A CB 0.029 19.035 19.000 0.010 0.000 1.047 359 A HN 0.501 nan 8.150 nan 0.000 0.494 360 D N 0.990 121.395 120.400 0.008 0.000 2.451 360 D HA 0.147 4.801 4.640 0.024 0.000 0.254 360 D C -1.546 174.761 176.300 0.011 0.000 1.204 360 D CA -1.208 52.797 54.000 0.009 0.000 0.896 360 D CB 0.702 41.506 40.800 0.007 0.000 1.136 360 D HN 0.105 nan 8.370 nan 0.000 0.499 361 P HA -0.156 nan 4.420 nan 0.000 0.217 361 P C 0.876 178.185 177.300 0.015 0.000 1.148 361 P CA 1.296 64.406 63.100 0.016 0.000 0.828 361 P CB 0.070 31.779 31.700 0.015 0.000 0.783 362 S N -2.312 113.394 115.700 0.010 0.000 2.575 362 S HA 0.368 4.852 4.470 0.024 0.000 0.215 362 S C 1.011 175.615 174.600 0.006 0.000 0.966 362 S CA -0.230 57.974 58.200 0.007 0.000 0.911 362 S CB -0.591 62.611 63.200 0.004 0.000 0.780 362 S HN 0.106 nan 8.310 nan 0.000 0.514 363 A N 2.822 125.647 122.820 0.009 0.000 2.407 363 A HA 0.582 4.916 4.320 0.024 0.000 0.248 363 A C -2.512 175.079 177.584 0.013 0.000 1.082 363 A CA -1.583 50.459 52.037 0.009 0.000 0.785 363 A CB -0.473 18.533 19.000 0.009 0.000 1.020 363 A HN 0.223 nan 8.150 nan 0.000 0.489 364 P HA 0.074 nan 4.420 nan 0.000 0.264 364 P C -0.303 177.015 177.300 0.031 0.000 1.183 364 P CA -0.061 63.050 63.100 0.019 0.000 0.763 364 P CB 0.217 31.926 31.700 0.016 0.000 0.807 365 L N 5.686 126.937 121.223 0.047 0.000 2.490 365 L HA 0.197 4.552 4.340 0.024 0.000 0.274 365 L C -0.112 176.789 176.870 0.053 0.000 1.201 365 L CA 0.281 55.156 54.840 0.057 0.000 0.869 365 L CB 0.151 42.263 42.059 0.089 0.000 1.123 365 L HN 0.222 nan 8.230 nan 0.000 0.484 366 V N 2.119 122.055 119.914 0.038 0.000 3.046 366 V HA 0.543 4.678 4.120 0.024 0.000 0.316 366 V C 0.793 176.902 176.094 0.024 0.000 1.104 366 V CA -0.527 61.792 62.300 0.031 0.000 1.006 366 V CB 1.537 33.372 31.823 0.020 0.000 1.058 366 V HN 0.800 nan 8.190 nan 0.000 0.440 367 N N 1.960 120.672 118.700 0.021 0.000 2.069 367 N HA -0.159 4.596 4.740 0.024 0.000 0.191 367 N C 1.690 177.203 175.510 0.006 0.000 1.031 367 N CA 2.589 55.648 53.050 0.015 0.000 0.852 367 N CB -0.297 38.200 38.487 0.017 0.000 1.018 367 N HN 1.009 nan 8.380 nan 0.000 0.423 368 A N -0.020 122.803 122.820 0.005 0.000 1.940 368 A HA -0.169 4.166 4.320 0.024 0.000 0.219 368 A C 2.154 179.734 177.584 -0.006 0.000 1.176 368 A CA 1.929 53.966 52.037 0.000 0.000 0.631 368 A CB -0.818 18.182 19.000 -0.000 0.000 0.814 368 A HN 0.515 nan 8.150 nan 0.000 0.446 369 E N 0.354 120.553 120.200 -0.002 0.000 2.106 369 E HA -0.115 4.250 4.350 0.024 0.000 0.192 369 E C 1.689 178.277 176.600 -0.020 0.000 0.984 369 E CA 1.317 57.715 56.400 -0.004 0.000 0.806 369 E CB -0.395 29.310 29.700 0.009 0.000 0.750 369 E HN 0.652 nan 8.360 nan 0.000 0.458 370 I N 0.428 120.982 120.570 -0.026 0.000 2.179 370 I HA -0.282 3.903 4.170 0.024 0.000 0.242 370 I C 2.414 178.453 176.117 -0.129 0.000 1.088 370 I CA 1.162 62.418 61.300 -0.073 0.000 1.357 370 I CB -0.529 37.437 38.000 -0.056 0.000 1.051 370 I HN 0.199 nan 8.210 nan 0.000 0.409 371 A N 0.722 123.494 122.820 -0.080 0.000 1.940 371 A HA -0.253 4.081 4.320 0.024 0.000 0.219 371 A C 2.465 180.007 177.584 -0.070 0.000 1.176 371 A CA 1.789 53.782 52.037 -0.073 0.000 0.631 371 A CB -0.688 18.301 19.000 -0.018 0.000 0.814 371 A HN 0.363 nan 8.150 nan 0.000 0.446 372 R N -0.460 120.011 120.500 -0.047 0.000 2.073 372 R HA -0.176 4.178 4.340 0.024 0.000 0.234 372 R C 2.356 178.629 176.300 -0.046 0.000 1.134 372 R CA 1.898 57.978 56.100 -0.033 0.000 0.952 372 R CB -0.333 29.957 30.300 -0.017 0.000 0.850 372 R HN 0.695 nan 8.270 nan 0.000 0.433 373 Q N -0.289 119.472 119.800 -0.064 0.000 2.119 373 Q HA -0.098 4.256 4.340 0.024 0.000 0.201 373 Q C 2.201 178.138 176.000 -0.105 0.000 0.972 373 Q CA 1.470 57.239 55.803 -0.057 0.000 0.847 373 Q CB 0.112 28.831 28.738 -0.032 0.000 0.903 373 Q HN 0.230 nan 8.270 nan 0.000 0.433 374 V N 1.371 121.147 119.914 -0.230 0.000 2.343 374 V HA -0.267 3.867 4.120 0.024 0.000 0.247 374 V C 2.217 178.237 176.094 -0.123 0.000 1.051 374 V CA 2.087 64.203 62.300 -0.308 0.000 1.036 374 V CB -0.543 30.974 31.823 -0.510 0.000 0.654 374 V HN 0.425 nan 8.190 nan 0.000 0.451 375 E N 0.453 120.602 120.200 -0.084 0.000 2.118 375 E HA -0.223 4.142 4.350 0.024 0.000 0.195 375 E C 2.068 178.663 176.600 -0.009 0.000 0.992 375 E CA 1.325 57.707 56.400 -0.029 0.000 0.804 375 E CB -0.219 29.475 29.700 -0.010 0.000 0.741 375 E HN 0.580 nan 8.360 nan 0.000 0.458 376 A N 0.486 123.299 122.820 -0.010 0.000 2.168 376 A HA -0.019 4.316 4.320 0.024 0.000 0.215 376 A C 1.955 179.550 177.584 0.019 0.000 1.152 376 A CA 0.429 52.470 52.037 0.007 0.000 0.716 376 A CB -0.230 18.775 19.000 0.008 0.000 0.794 376 A HN 0.335 nan 8.150 nan 0.000 0.465 377 L N -0.326 120.909 121.223 0.020 0.000 2.509 377 L HA 0.171 4.525 4.340 0.024 0.000 0.222 377 L C 0.061 176.956 176.870 0.041 0.000 1.123 377 L CA -0.131 54.737 54.840 0.047 0.000 0.856 377 L CB -0.073 42.037 42.059 0.085 0.000 0.985 377 L HN 0.299 nan 8.230 nan 0.000 0.456 378 L N 0.932 122.170 121.223 0.025 0.000 2.418 378 L HA 0.103 4.458 4.340 0.024 0.000 0.274 378 L C 0.582 177.466 176.870 0.022 0.000 1.135 378 L CA 0.139 54.992 54.840 0.022 0.000 0.870 378 L CB 0.333 42.400 42.059 0.014 0.000 1.154 378 L HN 0.169 nan 8.230 nan 0.000 0.462 379 T N -0.159 114.409 114.554 0.023 0.000 2.907 379 T HA 0.438 4.802 4.350 0.024 0.000 0.290 379 T C -2.252 172.456 174.700 0.014 0.000 1.066 379 T CA -2.028 60.084 62.100 0.019 0.000 1.012 379 T CB 2.145 71.027 68.868 0.022 0.000 1.184 379 T HN 0.183 nan 8.240 nan 0.000 0.522 380 P HA 0.047 nan 4.420 nan 0.000 0.229 380 P C 0.674 177.979 177.300 0.008 0.000 1.150 380 P CA 0.760 63.861 63.100 0.002 0.000 0.765 380 P CB -0.034 31.663 31.700 -0.004 0.000 0.783 381 N N -1.734 116.976 118.700 0.016 0.000 2.214 381 N HA 0.036 4.791 4.740 0.024 0.000 0.214 381 N C -0.402 175.131 175.510 0.039 0.000 1.132 381 N CA 0.160 53.224 53.050 0.023 0.000 0.856 381 N CB 0.041 38.541 38.487 0.021 0.000 1.020 381 N HN -0.121 nan 8.380 nan 0.000 0.509 382 T N -0.475 114.100 114.554 0.035 0.000 2.902 382 T HA 0.446 4.811 4.350 0.024 0.000 0.283 382 T C -0.484 174.239 174.700 0.037 0.000 1.009 382 T CA -0.217 61.908 62.100 0.042 0.000 1.051 382 T CB 1.652 70.540 68.868 0.034 0.000 0.999 382 T HN -0.096 nan 8.240 nan 0.000 0.474 383 T N 2.077 116.651 114.554 0.034 0.000 2.841 383 T HA 0.479 4.843 4.350 0.024 0.000 0.285 383 T C -0.565 174.085 174.700 -0.084 0.000 0.991 383 T CA -0.506 61.570 62.100 -0.040 0.000 0.966 383 T CB 1.192 70.009 68.868 -0.084 0.000 0.962 383 T HN 0.325 nan 8.240 nan 0.000 0.438 384 V N 5.151 125.000 119.914 -0.109 0.000 2.350 384 V HA 0.387 4.522 4.120 0.024 0.000 0.276 384 V C -0.057 175.946 176.094 -0.152 0.000 1.028 384 V CA -0.923 61.321 62.300 -0.094 0.000 0.860 384 V CB 0.982 32.759 31.823 -0.076 0.000 0.990 384 V HN 0.725 nan 8.190 nan 0.000 0.453 385 I N 4.608 125.104 120.570 -0.124 0.000 2.337 385 I HA 0.467 4.652 4.170 0.024 0.000 0.291 385 I C 0.621 176.762 176.117 0.039 0.000 1.046 385 I CA -0.050 61.197 61.300 -0.087 0.000 1.324 385 I CB 0.975 38.858 38.000 -0.196 0.000 1.409 385 I HN 0.663 nan 8.210 nan 0.000 0.494 386 A N 5.904 128.806 122.820 0.136 0.000 2.256 386 A HA 0.494 4.829 4.320 0.024 0.000 0.317 386 A C 0.085 177.990 177.584 0.535 0.000 1.318 386 A CA -0.577 51.611 52.037 0.252 0.000 0.894 386 A CB 0.579 19.663 19.000 0.141 0.000 1.165 386 A HN 0.658 nan 8.150 nan 0.000 0.525 387 E N 1.855 122.293 120.200 0.396 0.000 2.383 387 E HA 0.317 4.681 4.350 0.024 0.000 0.264 387 E C 0.110 176.792 176.600 0.137 0.000 1.050 387 E CA 0.171 56.793 56.400 0.370 0.000 0.896 387 E CB 0.488 30.308 29.700 0.200 0.000 0.982 387 E HN 0.557 nan 8.360 nan 0.000 0.424 388 T N 2.899 117.411 114.554 -0.070 0.000 2.866 388 T HA 0.454 4.819 4.350 0.024 0.000 0.293 388 T C 0.283 174.594 174.700 -0.648 0.000 1.005 388 T CA 0.925 62.479 62.100 -0.909 0.000 1.162 388 T CB -0.168 68.377 68.868 -0.538 0.000 0.968 388 T HN 0.734 nan 8.240 nan 0.000 0.530 389 G N 3.048 111.367 108.800 -0.802 0.000 2.315 389 G HA2 -0.042 3.933 3.960 0.024 0.000 0.296 389 G HA3 -0.042 3.933 3.960 0.024 0.000 0.296 389 G C 0.180 175.045 174.900 -0.059 0.000 1.289 389 G CA -0.143 44.788 45.100 -0.281 0.000 0.996 389 G HN 0.506 nan 8.290 nan 0.000 0.487 390 D N -0.189 120.260 120.400 0.082 0.000 2.309 390 D HA 0.018 4.672 4.640 0.024 0.000 0.212 390 D C 2.443 178.899 176.300 0.260 0.000 0.968 390 D CA 1.777 55.913 54.000 0.228 0.000 0.882 390 D CB -0.013 40.859 40.800 0.121 0.000 0.918 390 D HN 0.264 nan 8.370 nan 0.000 0.503 391 S N -0.479 115.320 115.700 0.166 0.000 2.419 391 S HA -0.134 4.351 4.470 0.024 0.000 0.233 391 S C 1.398 176.200 174.600 0.337 0.000 1.016 391 S CA 0.376 58.696 58.200 0.200 0.000 0.974 391 S CB -0.217 63.079 63.200 0.160 0.000 0.786 391 S HN 0.448 nan 8.310 nan 0.000 0.492 392 W N 1.356 122.707 121.300 0.086 0.000 2.317 392 W HA -0.087 4.587 4.660 0.022 0.000 0.318 392 W C 1.787 178.240 176.519 -0.109 0.000 1.227 392 W CA 0.594 57.892 57.345 -0.078 0.000 1.269 392 W CB -1.354 27.784 29.460 -0.537 0.000 1.155 392 W HN 0.348 nan 8.180 nan 0.000 0.484 393 F N 0.078 120.220 119.950 0.319 0.000 2.234 393 F HA -0.128 4.413 4.527 0.024 0.000 0.296 393 F C 2.223 178.128 175.800 0.175 0.000 1.089 393 F CA 1.140 59.266 58.000 0.210 0.000 1.343 393 F CB -1.184 37.864 39.000 0.080 0.000 1.040 393 F HN -0.185 nan 8.300 nan 0.000 0.498 394 N N 0.764 119.650 118.700 0.309 0.000 2.069 394 N HA -0.181 4.574 4.740 0.024 0.000 0.191 394 N C 2.076 177.683 175.510 0.161 0.000 1.031 394 N CA 1.553 54.714 53.050 0.185 0.000 0.852 394 N CB -0.748 37.811 38.487 0.120 0.000 1.018 394 N HN 0.284 nan 8.380 nan 0.000 0.423 395 A N 0.792 123.720 122.820 0.180 0.000 1.933 395 A HA -0.185 4.150 4.320 0.024 0.000 0.218 395 A C 2.211 179.894 177.584 0.166 0.000 1.175 395 A CA 1.556 53.671 52.037 0.129 0.000 0.628 395 A CB -0.639 18.415 19.000 0.091 0.000 0.814 395 A HN 0.257 nan 8.150 nan 0.000 0.444 396 Q N -0.030 119.922 119.800 0.254 0.000 2.226 396 Q HA -0.078 4.277 4.340 0.024 0.000 0.204 396 Q C 1.879 178.081 176.000 0.336 0.000 0.975 396 Q CA 1.568 57.532 55.803 0.268 0.000 0.866 396 Q CB -0.250 28.655 28.738 0.279 0.000 0.915 396 Q HN 0.674 nan 8.270 nan 0.000 0.440 397 R N -1.074 119.596 120.500 0.284 0.000 2.313 397 R HA 0.188 4.543 4.340 0.024 0.000 0.199 397 R C -0.005 176.414 176.300 0.198 0.000 0.958 397 R CA -0.012 56.232 56.100 0.240 0.000 1.047 397 R CB 0.132 30.509 30.300 0.129 0.000 0.955 397 R HN 0.269 nan 8.270 nan 0.000 0.481 398 M N 1.259 120.967 119.600 0.179 0.000 2.180 398 M HA 0.146 4.640 4.480 0.024 0.000 0.358 398 M C -0.033 176.358 176.300 0.153 0.000 1.233 398 M CA -0.488 54.885 55.300 0.121 0.000 1.114 398 M CB 1.310 33.947 32.600 0.063 0.000 1.594 398 M HN -0.324 nan 8.290 nan 0.000 0.467 399 K N 3.823 124.305 120.400 0.136 0.000 2.339 399 K HA 0.387 4.721 4.320 0.024 0.000 0.286 399 K C -1.394 175.255 176.600 0.082 0.000 1.050 399 K CA 0.080 56.453 56.287 0.143 0.000 0.956 399 K CB 0.358 32.937 32.500 0.132 0.000 0.990 399 K HN 0.618 nan 8.250 nan 0.000 0.475 400 L N 7.770 129.031 121.223 0.062 0.000 2.272 400 L HA 0.428 4.782 4.340 0.024 0.000 0.289 400 L C -1.998 174.875 176.870 0.005 0.000 1.032 400 L CA -2.486 52.364 54.840 0.016 0.000 0.810 400 L CB 1.387 43.437 42.059 -0.016 0.000 1.205 400 L HN 0.587 nan 8.230 nan 0.000 0.422 401 P HA 0.019 nan 4.420 nan 0.000 0.267 401 P C -0.743 176.543 177.300 -0.024 0.000 1.200 401 P CA -0.334 62.765 63.100 -0.003 0.000 0.772 401 P CB 0.349 32.050 31.700 0.003 0.000 0.855 402 N N 1.358 120.036 118.700 -0.036 0.000 2.411 402 N HA 0.246 5.001 4.740 0.024 0.000 0.261 402 N C 1.571 177.055 175.510 -0.043 0.000 1.248 402 N CA 1.736 54.751 53.050 -0.059 0.000 0.885 402 N CB -0.269 38.175 38.487 -0.071 0.000 1.062 402 N HN 0.740 nan 8.380 nan 0.000 0.471 403 G N 0.201 108.974 108.800 -0.045 0.000 2.259 403 G HA2 -0.193 3.781 3.960 0.024 0.000 0.217 403 G HA3 -0.193 3.781 3.960 0.024 0.000 0.217 403 G C 0.228 175.122 174.900 -0.009 0.000 1.001 403 G CA 0.055 45.139 45.100 -0.027 0.000 0.627 403 G HN 0.890 nan 8.290 nan 0.000 0.501 404 A N 1.130 123.943 122.820 -0.011 0.000 2.425 404 A HA 0.696 5.031 4.320 0.024 0.000 0.249 404 A C 0.587 178.169 177.584 -0.005 0.000 1.084 404 A CA 0.304 52.339 52.037 -0.003 0.000 0.781 404 A CB 0.340 19.336 19.000 -0.007 0.000 1.019 404 A HN 0.409 nan 8.150 nan 0.000 0.490 405 R N 1.003 121.503 120.500 0.000 0.000 2.711 405 R HA 0.629 4.983 4.340 0.024 0.000 0.284 405 R C -1.338 174.919 176.300 -0.072 0.000 0.968 405 R CA -0.728 55.371 56.100 -0.002 0.000 0.924 405 R CB 1.597 31.926 30.300 0.049 0.000 1.162 405 R HN 0.422 nan 8.270 nan 0.000 0.465 406 V N 2.299 122.143 119.914 -0.116 0.000 2.495 406 V HA 0.314 4.448 4.120 0.024 0.000 0.298 406 V C -0.237 175.700 176.094 -0.263 0.000 1.031 406 V CA -0.822 61.322 62.300 -0.259 0.000 0.871 406 V CB 2.201 33.781 31.823 -0.405 0.000 0.988 406 V HN 0.529 nan 8.190 nan 0.000 0.432 407 E N 3.340 123.388 120.200 -0.254 0.000 2.145 407 E HA 0.485 4.850 4.350 0.024 0.000 0.270 407 E C -1.586 174.987 176.600 -0.046 0.000 0.906 407 E CA -0.411 55.944 56.400 -0.075 0.000 0.761 407 E CB 2.057 31.777 29.700 0.033 0.000 1.116 407 E HN 0.526 nan 8.360 nan 0.000 0.408 408 Y N 0.453 120.724 120.300 -0.047 0.000 2.468 408 Y HA 0.222 4.787 4.550 0.024 0.000 0.342 408 Y C 0.776 176.420 175.900 -0.426 0.000 1.021 408 Y CA -0.894 57.075 58.100 -0.217 0.000 1.079 408 Y CB 1.719 39.931 38.460 -0.413 0.000 1.226 408 Y HN 0.417 nan 8.280 nan 0.000 0.460 409 E N 3.438 123.369 120.200 -0.447 0.000 3.269 409 E HA 0.193 4.558 4.350 0.024 0.000 0.221 409 E C 0.218 176.706 176.600 -0.186 0.000 1.113 409 E CA 0.056 56.087 56.400 -0.616 0.000 1.385 409 E CB 0.122 28.930 29.700 -1.486 0.000 1.345 409 E HN 0.825 nan 8.360 nan 0.000 0.435 410 M N 0.378 119.819 119.600 -0.265 0.000 2.562 410 M HA -0.086 4.408 4.480 0.024 0.000 0.257 410 M C 1.897 178.139 176.300 -0.098 0.000 1.099 410 M CA 0.882 55.971 55.300 -0.351 0.000 1.099 410 M CB 0.258 32.296 32.600 -0.937 0.000 1.427 410 M HN 0.154 nan 8.290 nan 0.000 0.489 411 Q N 0.004 119.780 119.800 -0.040 0.000 2.134 411 Q HA -0.092 4.263 4.340 0.024 0.000 0.195 411 Q C 1.796 177.903 176.000 0.178 0.000 0.958 411 Q CA 1.443 57.272 55.803 0.044 0.000 0.840 411 Q CB -0.269 28.499 28.738 0.050 0.000 0.918 411 Q HN 0.619 nan 8.270 nan 0.000 0.467 412 W N 0.548 121.837 121.300 -0.018 0.000 2.444 412 W HA 0.088 4.758 4.660 0.017 0.000 0.308 412 W C 0.546 177.113 176.519 0.079 0.000 1.183 412 W CA 1.493 58.864 57.345 0.043 0.000 1.340 412 W CB -0.052 29.449 29.460 0.068 0.000 1.138 412 W HN 0.378 nan 8.180 nan 0.000 0.510 413 G N 1.364 110.287 108.800 0.205 0.000 2.314 413 G HA2 -0.324 3.650 3.960 0.024 0.000 0.292 413 G HA3 -0.324 3.650 3.960 0.024 0.000 0.292 413 G C -0.214 174.717 174.900 0.051 0.000 1.059 413 G CA 0.364 45.575 45.100 0.184 0.000 0.982 413 G HN 0.576 nan 8.290 nan 0.000 0.505 414 H N 0.934 120.016 119.070 0.020 0.000 2.846 414 H HA 0.371 4.940 4.556 0.023 0.000 0.278 414 H C 1.437 176.802 175.328 0.062 0.000 1.117 414 H CA -0.226 55.847 56.048 0.043 0.000 1.406 414 H CB 0.002 29.955 29.762 0.319 0.000 1.445 414 H HN 0.641 nan 8.280 nan 0.000 0.469 415 I N 1.288 121.860 120.570 0.003 0.000 2.815 415 I HA 0.203 4.387 4.170 0.024 0.000 0.291 415 I C 1.186 177.435 176.117 0.220 0.000 1.209 415 I CA 0.912 62.247 61.300 0.058 0.000 1.431 415 I CB 0.539 38.480 38.000 -0.098 0.000 1.351 415 I HN 0.742 nan 8.210 nan 0.000 0.585 416 G N 4.706 113.621 108.800 0.192 0.000 2.258 416 G HA2 -0.338 3.636 3.960 0.024 0.000 0.233 416 G HA3 -0.338 3.636 3.960 0.024 0.000 0.233 416 G C 0.408 175.346 174.900 0.063 0.000 1.006 416 G CA 0.456 45.654 45.100 0.164 0.000 0.620 416 G HN 1.091 nan 8.290 nan 0.000 0.511 417 W N 2.897 124.065 121.300 -0.220 0.000 2.304 417 W HA -0.175 4.500 4.660 0.024 0.000 0.315 417 W C 2.607 178.970 176.519 -0.260 0.000 1.233 417 W CA 3.723 60.670 57.345 -0.664 0.000 1.261 417 W CB -0.616 28.453 29.460 -0.651 0.000 1.150 417 W HN 0.734 nan 8.180 nan 0.000 0.494 418 S N 0.002 115.474 115.700 -0.380 0.000 2.400 418 S HA -0.246 4.239 4.470 0.024 0.000 0.232 418 S C 1.701 176.008 174.600 -0.487 0.000 1.025 418 S CA 1.847 59.597 58.200 -0.751 0.000 0.993 418 S CB -1.156 61.955 63.200 -0.149 0.000 0.808 418 S HN 0.218 nan 8.310 nan 0.000 0.478 419 V N 3.600 123.376 119.914 -0.229 0.000 2.244 419 V HA -0.035 4.100 4.120 0.024 0.000 0.244 419 V C -0.099 175.940 176.094 -0.091 0.000 1.042 419 V CA 1.824 64.069 62.300 -0.092 0.000 1.006 419 V CB -1.594 30.202 31.823 -0.045 0.000 0.641 419 V HN 0.428 nan 8.190 nan 0.000 0.446 420 P HA -0.093 nan 4.420 nan 0.000 0.219 420 P C 1.581 178.856 177.300 -0.041 0.000 1.150 420 P CA 1.967 65.076 63.100 0.015 0.000 0.814 420 P CB -0.024 31.725 31.700 0.081 0.000 0.787 421 A N 0.905 123.533 122.820 -0.320 0.000 1.902 421 A HA -0.073 4.262 4.320 0.024 0.000 0.217 421 A C 2.508 179.964 177.584 -0.213 0.000 1.181 421 A CA 2.195 54.000 52.037 -0.386 0.000 0.623 421 A CB -1.548 16.792 19.000 -1.100 0.000 0.818 421 A HN 0.224 nan 8.150 nan 0.000 0.443 422 A N -1.097 121.578 122.820 -0.242 0.000 1.933 422 A HA -0.016 4.319 4.320 0.024 0.000 0.218 422 A C 2.010 179.648 177.584 0.090 0.000 1.175 422 A CA 1.608 53.601 52.037 -0.073 0.000 0.628 422 A CB -0.706 18.247 19.000 -0.078 0.000 0.814 422 A HN 0.717 nan 8.150 nan 0.000 0.444 423 F N 1.297 121.224 119.950 -0.039 0.000 2.069 423 F HA -0.064 4.477 4.527 0.023 0.000 0.298 423 F C 2.296 178.136 175.800 0.068 0.000 1.113 423 F CA 1.704 59.713 58.000 0.014 0.000 1.214 423 F CB -0.948 38.047 39.000 -0.008 0.000 0.978 423 F HN 0.176 nan 8.300 nan 0.000 0.474 424 G N -1.386 107.290 108.800 -0.207 0.000 2.418 424 G HA2 -0.356 3.619 3.960 0.024 0.000 0.217 424 G HA3 -0.356 3.619 3.960 0.024 0.000 0.217 424 G C 1.657 176.558 174.900 0.003 0.000 1.158 424 G CA 0.958 45.910 45.100 -0.247 0.000 0.771 424 G HN 0.528 nan 8.290 nan 0.000 0.545 425 Y N 1.879 122.125 120.300 -0.090 0.000 2.181 425 Y HA -0.002 4.562 4.550 0.024 0.000 0.288 425 Y C 2.953 178.792 175.900 -0.102 0.000 1.146 425 Y CA 1.531 59.582 58.100 -0.082 0.000 1.164 425 Y CB -0.253 38.169 38.460 -0.062 0.000 0.982 425 Y HN 0.248 nan 8.280 nan 0.000 0.515 426 A N -0.932 121.938 122.820 0.084 0.000 1.972 426 A HA -0.145 4.190 4.320 0.024 0.000 0.219 426 A C 2.287 179.802 177.584 -0.115 0.000 1.169 426 A CA 1.820 53.868 52.037 0.019 0.000 0.635 426 A CB -1.225 17.818 19.000 0.072 0.000 0.810 426 A HN 0.342 nan 8.150 nan 0.000 0.446 427 V N -0.488 119.301 119.914 -0.209 0.000 2.515 427 V HA -0.127 4.007 4.120 0.024 0.000 0.250 427 V C 2.602 178.531 176.094 -0.276 0.000 1.058 427 V CA 1.894 64.019 62.300 -0.291 0.000 1.064 427 V CB -0.896 30.667 31.823 -0.433 0.000 0.675 427 V HN 0.620 nan 8.190 nan 0.000 0.461 428 G N -1.051 107.575 108.800 -0.290 0.000 2.683 428 G HA2 0.281 4.256 3.960 0.024 0.000 0.213 428 G HA3 0.281 4.256 3.960 0.024 0.000 0.213 428 G C 0.693 175.328 174.900 -0.441 0.000 1.142 428 G CA 0.748 45.528 45.100 -0.535 0.000 0.793 428 G HN 0.630 nan 8.290 nan 0.000 0.534 429 A N 0.453 123.033 122.820 -0.401 0.000 3.410 429 A HA 0.636 4.971 4.320 0.024 0.000 0.276 429 A C -1.651 175.847 177.584 -0.143 0.000 0.995 429 A CA -0.703 51.145 52.037 -0.314 0.000 0.934 429 A CB 0.972 19.665 19.000 -0.513 0.000 1.191 429 A HN 0.038 nan 8.150 nan 0.000 0.511 430 P HA -0.152 nan 4.420 nan 0.000 0.223 430 P C 1.310 178.603 177.300 -0.011 0.000 1.151 430 P CA 1.162 64.242 63.100 -0.033 0.000 0.787 430 P CB 0.249 31.937 31.700 -0.019 0.000 0.788 431 E N 0.604 120.790 120.200 -0.023 0.000 2.418 431 E HA -0.097 4.267 4.350 0.024 0.000 0.197 431 E C 0.472 177.077 176.600 0.008 0.000 1.026 431 E CA 0.533 56.928 56.400 -0.008 0.000 0.862 431 E CB -0.245 29.444 29.700 -0.018 0.000 0.799 431 E HN 0.278 nan 8.360 nan 0.000 0.518 432 R N 0.891 121.402 120.500 0.019 0.000 2.532 432 R HA 0.353 4.708 4.340 0.024 0.000 0.272 432 R C 0.302 176.640 176.300 0.063 0.000 1.032 432 R CA -0.776 55.354 56.100 0.051 0.000 1.089 432 R CB 1.106 31.463 30.300 0.094 0.000 1.098 432 R HN -0.029 nan 8.270 nan 0.000 0.526 433 R N 2.224 122.762 120.500 0.063 0.000 2.291 433 R HA 0.054 4.408 4.340 0.024 0.000 0.333 433 R C -0.930 175.417 176.300 0.079 0.000 1.082 433 R CA -0.132 56.006 56.100 0.064 0.000 0.948 433 R CB 0.173 30.507 30.300 0.057 0.000 1.009 433 R HN 0.486 nan 8.270 nan 0.000 0.460 434 N N 6.167 124.917 118.700 0.084 0.000 2.457 434 N HA 0.249 5.003 4.740 0.024 0.000 0.250 434 N C -0.637 174.910 175.510 0.062 0.000 0.982 434 N CA -0.206 52.895 53.050 0.085 0.000 0.941 434 N CB 1.438 40.001 38.487 0.127 0.000 1.120 434 N HN 0.521 nan 8.380 nan 0.000 0.505 435 I N 2.176 122.780 120.570 0.056 0.000 2.404 435 I HA 0.298 4.482 4.170 0.024 0.000 0.293 435 I C -0.458 175.704 176.117 0.075 0.000 0.992 435 I CA -1.002 60.361 61.300 0.105 0.000 1.149 435 I CB 1.825 39.938 38.000 0.188 0.000 1.315 435 I HN 0.170 nan 8.210 nan 0.000 0.446 436 L N 7.581 128.861 121.223 0.096 0.000 2.325 436 L HA 0.545 4.900 4.340 0.024 0.000 0.281 436 L C -0.963 176.004 176.870 0.161 0.000 1.004 436 L CA -0.190 54.695 54.840 0.074 0.000 0.823 436 L CB 1.391 43.469 42.059 0.032 0.000 1.236 436 L HN 0.574 nan 8.230 nan 0.000 0.415 437 M N 6.185 125.872 119.600 0.144 0.000 2.047 437 M HA 0.468 4.963 4.480 0.024 0.000 0.342 437 M C -1.400 174.971 176.300 0.119 0.000 1.058 437 M CA -0.477 54.918 55.300 0.159 0.000 0.991 437 M CB 1.463 34.136 32.600 0.122 0.000 1.474 437 M HN 0.530 nan 8.290 nan 0.000 0.419 438 V N 3.838 123.803 119.914 0.085 0.000 2.760 438 V HA 0.855 4.989 4.120 0.024 0.000 0.309 438 V C -0.063 176.028 176.094 -0.004 0.000 1.077 438 V CA -0.331 62.010 62.300 0.069 0.000 0.910 438 V CB 2.178 34.071 31.823 0.117 0.000 1.008 438 V HN 0.862 nan 8.190 nan 0.000 0.424 439 G N 3.451 112.251 108.800 0.000 0.000 2.537 439 G HA2 0.318 4.292 3.960 0.024 0.000 0.273 439 G HA3 0.318 4.292 3.960 0.024 0.000 0.273 439 G C 0.626 175.463 174.900 -0.105 0.000 1.189 439 G CA 0.396 45.465 45.100 -0.052 0.000 0.881 439 G HN 0.946 nan 8.290 nan 0.000 0.535 440 D N 0.453 120.727 120.400 -0.210 0.000 2.117 440 D HA -0.123 4.532 4.640 0.024 0.000 0.197 440 D C 2.231 178.470 176.300 -0.102 0.000 0.987 440 D CA 1.500 55.281 54.000 -0.365 0.000 0.829 440 D CB -1.023 39.547 40.800 -0.383 0.000 0.961 440 D HN 0.482 nan 8.370 nan 0.000 0.460 441 G N 0.111 108.937 108.800 0.044 0.000 2.440 441 G HA2 -0.257 3.718 3.960 0.024 0.000 0.218 441 G HA3 -0.257 3.718 3.960 0.024 0.000 0.218 441 G C 1.869 176.872 174.900 0.173 0.000 1.154 441 G CA 1.198 46.441 45.100 0.237 0.000 0.767 441 G HN 0.381 nan 8.290 nan 0.000 0.552 442 S N 0.088 115.846 115.700 0.097 0.000 2.371 442 S HA -0.026 4.458 4.470 0.024 0.000 0.224 442 S C 1.869 176.537 174.600 0.113 0.000 1.029 442 S CA 0.713 58.960 58.200 0.079 0.000 0.978 442 S CB -0.349 62.892 63.200 0.068 0.000 0.833 442 S HN 0.371 nan 8.310 nan 0.000 0.466 443 F N 2.690 122.613 119.950 -0.046 0.000 2.154 443 F HA -0.187 4.355 4.527 0.025 0.000 0.301 443 F C 2.311 178.123 175.800 0.021 0.000 1.087 443 F CA 1.525 59.508 58.000 -0.028 0.000 1.274 443 F CB -0.401 38.525 39.000 -0.123 0.000 1.009 443 F HN 0.215 nan 8.300 nan 0.000 0.485 444 Q N -0.323 119.462 119.800 -0.024 0.000 2.291 444 Q HA -0.174 4.181 4.340 0.024 0.000 0.206 444 Q C 2.080 178.135 176.000 0.091 0.000 0.976 444 Q CA 1.255 56.985 55.803 -0.122 0.000 0.875 444 Q CB -0.233 28.334 28.738 -0.286 0.000 0.927 444 Q HN 0.421 nan 8.270 nan 0.000 0.450 445 L N -0.281 120.989 121.223 0.079 0.000 2.156 445 L HA -0.099 4.256 4.340 0.024 0.000 0.208 445 L C 1.976 178.918 176.870 0.120 0.000 1.095 445 L CA 1.712 56.633 54.840 0.135 0.000 0.770 445 L CB -0.010 42.152 42.059 0.170 0.000 0.914 445 L HN 0.271 nan 8.230 nan 0.000 0.439 446 T N -5.836 108.732 114.554 0.024 0.000 3.262 446 T HA 0.367 4.731 4.350 0.024 0.000 0.300 446 T C 1.507 176.113 174.700 -0.157 0.000 0.959 446 T CA 0.215 62.310 62.100 -0.009 0.000 0.936 446 T CB 0.137 69.023 68.868 0.031 0.000 1.169 446 T HN 0.055 nan 8.240 nan 0.000 0.532 447 A N 2.915 125.562 122.820 -0.288 0.000 1.971 447 A HA -0.260 4.075 4.320 0.024 0.000 0.222 447 A C 2.479 179.956 177.584 -0.180 0.000 1.182 447 A CA 2.093 53.791 52.037 -0.566 0.000 0.649 447 A CB -0.688 18.119 19.000 -0.321 0.000 0.818 447 A HN 0.722 nan 8.150 nan 0.000 0.458 448 Q N -0.656 119.093 119.800 -0.085 0.000 2.291 448 Q HA -0.206 4.149 4.340 0.024 0.000 0.206 448 Q C 1.289 177.006 176.000 -0.471 0.000 0.976 448 Q CA 1.781 57.426 55.803 -0.263 0.000 0.875 448 Q CB -0.479 28.189 28.738 -0.116 0.000 0.927 448 Q HN 0.601 nan 8.270 nan 0.000 0.450 449 E N 0.886 120.897 120.200 -0.315 0.000 2.409 449 E HA -0.028 4.337 4.350 0.024 0.000 0.198 449 E C 1.845 178.196 176.600 -0.414 0.000 1.024 449 E CA 0.330 56.507 56.400 -0.371 0.000 0.861 449 E CB -0.087 29.464 29.700 -0.248 0.000 0.788 449 E HN 0.226 nan 8.360 nan 0.000 0.521 450 V N 0.257 119.988 119.914 -0.305 0.000 2.490 450 V HA -0.281 3.853 4.120 0.024 0.000 0.250 450 V C 2.222 178.141 176.094 -0.292 0.000 1.061 450 V CA 1.632 63.849 62.300 -0.138 0.000 1.064 450 V CB -0.769 31.176 31.823 0.204 0.000 0.670 450 V HN 0.386 nan 8.190 nan 0.000 0.461 451 A N -0.570 121.804 122.820 -0.744 0.000 1.978 451 A HA -0.243 4.091 4.320 0.024 0.000 0.220 451 A C 2.178 179.570 177.584 -0.320 0.000 1.170 451 A CA 1.570 53.247 52.037 -0.600 0.000 0.636 451 A CB -0.341 18.149 19.000 -0.849 0.000 0.810 451 A HN 0.558 nan 8.150 nan 0.000 0.448 452 Q N -0.743 118.789 119.800 -0.446 0.000 2.172 452 Q HA -0.029 4.325 4.340 0.024 0.000 0.200 452 Q C 2.096 177.955 176.000 -0.235 0.000 0.964 452 Q CA 1.273 56.794 55.803 -0.470 0.000 0.855 452 Q CB -0.475 27.643 28.738 -1.034 0.000 0.918 452 Q HN 0.795 nan 8.270 nan 0.000 0.444 453 M N -0.042 119.455 119.600 -0.171 0.000 2.117 453 M HA -0.151 4.344 4.480 0.024 0.000 0.262 453 M C 2.253 178.618 176.300 0.108 0.000 1.065 453 M CA 1.181 56.568 55.300 0.145 0.000 1.114 453 M CB -0.377 32.312 32.600 0.148 0.000 1.361 453 M HN -0.038 nan 8.290 nan 0.000 0.408 454 V N 0.127 120.072 119.914 0.051 0.000 2.343 454 V HA -0.271 3.864 4.120 0.024 0.000 0.247 454 V C 2.401 178.538 176.094 0.072 0.000 1.051 454 V CA 1.945 64.291 62.300 0.076 0.000 1.036 454 V CB -0.861 31.019 31.823 0.095 0.000 0.654 454 V HN 0.470 nan 8.190 nan 0.000 0.451 455 R N 0.029 120.558 120.500 0.048 0.000 2.083 455 R HA -0.117 4.237 4.340 0.024 0.000 0.237 455 R C 1.822 178.179 176.300 0.096 0.000 1.137 455 R CA 1.607 57.745 56.100 0.063 0.000 0.951 455 R CB -0.162 30.161 30.300 0.039 0.000 0.851 455 R HN 0.454 nan 8.270 nan 0.000 0.434 456 L N 0.982 122.288 121.223 0.139 0.000 2.653 456 L HA 0.172 4.527 4.340 0.024 0.000 0.231 456 L C -0.113 176.828 176.870 0.118 0.000 1.153 456 L CA 0.047 54.975 54.840 0.146 0.000 0.933 456 L CB 0.053 42.239 42.059 0.212 0.000 1.175 456 L HN 0.174 nan 8.230 nan 0.000 0.473 457 K N 0.886 121.349 120.400 0.105 0.000 3.148 457 K HA -0.169 4.165 4.320 0.024 0.000 0.267 457 K C -0.533 176.118 176.600 0.085 0.000 0.996 457 K CA 0.485 56.823 56.287 0.085 0.000 0.737 457 K CB -1.755 30.786 32.500 0.067 0.000 1.308 457 K HN 0.320 nan 8.250 nan 0.000 0.470 458 L N 0.597 121.884 121.223 0.108 0.000 2.275 458 L HA 0.280 4.635 4.340 0.024 0.000 0.288 458 L C -1.660 175.262 176.870 0.087 0.000 1.046 458 L CA -2.285 52.615 54.840 0.100 0.000 0.805 458 L CB 0.849 42.991 42.059 0.138 0.000 1.193 458 L HN -0.125 nan 8.230 nan 0.000 0.426 459 P HA 0.066 nan 4.420 nan 0.000 0.226 459 P C -0.199 177.129 177.300 0.048 0.000 1.758 459 P CA -0.108 63.023 63.100 0.051 0.000 0.896 459 P CB -0.093 31.633 31.700 0.042 0.000 1.784 460 V N 1.550 121.500 119.914 0.061 0.000 2.585 460 V HA 0.024 4.159 4.120 0.024 0.000 0.296 460 V C 0.987 177.082 176.094 0.002 0.000 1.035 460 V CA 0.084 62.414 62.300 0.051 0.000 1.084 460 V CB 0.238 32.109 31.823 0.079 0.000 0.953 460 V HN 0.185 nan 8.190 nan 0.000 0.483 461 I N 6.308 126.860 120.570 -0.030 0.000 2.312 461 I HA 0.373 4.558 4.170 0.024 0.000 0.291 461 I C -0.142 175.837 176.117 -0.230 0.000 1.031 461 I CA 0.003 61.211 61.300 -0.153 0.000 1.293 461 I CB 0.742 38.648 38.000 -0.157 0.000 1.403 461 I HN 0.441 nan 8.210 nan 0.000 0.484 462 I N 6.630 127.021 120.570 -0.299 0.000 2.330 462 I HA 0.272 4.456 4.170 0.024 0.000 0.289 462 I C -0.753 175.118 176.117 -0.409 0.000 1.001 462 I CA -0.452 60.711 61.300 -0.228 0.000 1.193 462 I CB 0.856 38.801 38.000 -0.092 0.000 1.345 462 I HN 0.359 nan 8.210 nan 0.000 0.461 463 F N 6.717 126.642 119.950 -0.043 0.000 2.335 463 F HA 0.240 4.781 4.527 0.024 0.000 0.365 463 F C 0.168 175.892 175.800 -0.127 0.000 1.122 463 F CA -0.513 57.447 58.000 -0.066 0.000 1.151 463 F CB 0.689 39.669 39.000 -0.033 0.000 1.282 463 F HN 0.306 nan 8.300 nan 0.000 0.513 464 L N 6.168 127.326 121.223 -0.107 0.000 2.295 464 L HA 0.337 4.692 4.340 0.024 0.000 0.288 464 L C -0.503 176.222 176.870 -0.242 0.000 1.079 464 L CA -0.313 54.350 54.840 -0.296 0.000 0.830 464 L CB 0.141 41.867 42.059 -0.554 0.000 1.200 464 L HN 0.342 nan 8.230 nan 0.000 0.438 465 I N 5.341 125.801 120.570 -0.183 0.000 2.329 465 I HA 0.097 4.281 4.170 0.024 0.000 0.295 465 I C 0.588 176.571 176.117 -0.223 0.000 1.109 465 I CA -0.108 61.107 61.300 -0.141 0.000 1.297 465 I CB -0.195 37.771 38.000 -0.055 0.000 1.433 465 I HN 0.523 nan 8.210 nan 0.000 0.509 466 N N 6.448 124.975 118.700 -0.290 0.000 2.719 466 N HA 0.062 4.817 4.740 0.024 0.000 0.243 466 N C 0.446 175.892 175.510 -0.107 0.000 1.104 466 N CA -0.189 52.691 53.050 -0.283 0.000 0.981 466 N CB 0.141 38.332 38.487 -0.492 0.000 1.290 466 N HN 0.445 nan 8.380 nan 0.000 0.513 467 N N 2.649 121.339 118.700 -0.017 0.000 2.238 467 N HA -0.010 4.744 4.740 0.024 0.000 0.222 467 N C -0.445 175.155 175.510 0.149 0.000 1.133 467 N CA -0.572 52.516 53.050 0.063 0.000 0.854 467 N CB -0.561 37.947 38.487 0.037 0.000 1.041 467 N HN 0.317 nan 8.380 nan 0.000 0.510 468 Y N 0.525 120.812 120.300 -0.022 0.000 3.057 468 Y HA -0.020 4.545 4.550 0.025 0.000 0.192 468 Y C 0.354 176.221 175.900 -0.055 0.000 1.448 468 Y CA 0.761 58.854 58.100 -0.012 0.000 1.065 468 Y CB -1.311 37.161 38.460 0.019 0.000 1.369 468 Y HN 0.701 nan 8.280 nan 0.000 0.460 469 G N 0.572 109.306 108.800 -0.109 0.000 2.359 469 G HA2 0.168 4.142 3.960 0.024 0.000 0.303 469 G HA3 0.168 4.142 3.960 0.024 0.000 0.303 469 G C -1.425 173.432 174.900 -0.072 0.000 1.293 469 G CA -0.639 44.297 45.100 -0.273 0.000 0.964 469 G HN 0.281 nan 8.290 nan 0.000 0.531 470 Y N 2.010 122.271 120.300 -0.064 0.000 2.636 470 Y HA 0.401 4.967 4.550 0.025 0.000 0.334 470 Y C 2.224 178.108 175.900 -0.026 0.000 1.286 470 Y CA -0.027 58.053 58.100 -0.035 0.000 1.688 470 Y CB -0.229 38.226 38.460 -0.008 0.000 1.662 470 Y HN 0.483 nan 8.280 nan 0.000 0.465 471 T N 1.506 116.126 114.554 0.110 0.000 2.746 471 T HA -0.216 4.148 4.350 0.024 0.000 0.267 471 T C 2.167 176.901 174.700 0.058 0.000 1.039 471 T CA 1.441 63.575 62.100 0.057 0.000 1.142 471 T CB -0.153 68.734 68.868 0.032 0.000 0.866 471 T HN 0.692 nan 8.240 nan 0.000 0.444 472 I N 0.642 121.248 120.570 0.060 0.000 2.264 472 I HA -0.197 3.988 4.170 0.024 0.000 0.248 472 I C 2.431 178.599 176.117 0.084 0.000 1.111 472 I CA 1.632 62.974 61.300 0.070 0.000 1.382 472 I CB -0.012 38.010 38.000 0.037 0.000 1.060 472 I HN 0.139 nan 8.210 nan 0.000 0.418 473 E N 0.084 120.338 120.200 0.089 0.000 2.107 473 E HA -0.139 4.226 4.350 0.024 0.000 0.191 473 E C 2.079 178.751 176.600 0.120 0.000 0.982 473 E CA 1.111 57.580 56.400 0.115 0.000 0.809 473 E CB -0.120 29.678 29.700 0.164 0.000 0.756 473 E HN 0.369 nan 8.360 nan 0.000 0.459 474 V N 0.537 120.507 119.914 0.092 0.000 2.490 474 V HA -0.243 3.892 4.120 0.024 0.000 0.250 474 V C 1.882 177.985 176.094 0.015 0.000 1.061 474 V CA 1.400 63.720 62.300 0.034 0.000 1.064 474 V CB -0.357 31.468 31.823 0.004 0.000 0.670 474 V HN 0.375 nan 8.190 nan 0.000 0.461 475 M N -1.626 117.989 119.600 0.025 0.000 2.556 475 M HA 0.185 4.680 4.480 0.024 0.000 0.245 475 M C 1.761 178.065 176.300 0.006 0.000 1.128 475 M CA 1.125 56.427 55.300 0.003 0.000 1.069 475 M CB -0.440 32.154 32.600 -0.010 0.000 1.469 475 M HN 0.308 nan 8.290 nan 0.000 0.494 476 I N -1.594 118.998 120.570 0.037 0.000 2.681 476 I HA -0.056 4.129 4.170 0.024 0.000 0.247 476 I C 0.410 176.600 176.117 0.121 0.000 1.091 476 I CA 0.548 61.867 61.300 0.031 0.000 1.442 476 I CB 0.281 38.300 38.000 0.032 0.000 1.219 476 I HN 0.225 nan 8.210 nan 0.000 0.451 477 H N 0.127 119.221 119.070 0.040 0.000 3.154 477 H HA 0.284 4.855 4.556 0.025 0.000 0.330 477 H C -1.564 173.845 175.328 0.136 0.000 1.033 477 H CA -0.833 55.257 56.048 0.070 0.000 1.393 477 H CB 1.008 30.812 29.762 0.070 0.000 1.951 477 H HN -0.078 nan 8.280 nan 0.000 0.466 478 D N 2.658 122.842 120.400 -0.359 0.000 2.264 478 D HA 0.631 5.286 4.640 0.024 0.000 0.249 478 D C 0.222 176.282 176.300 -0.400 0.000 1.070 478 D CA 0.885 54.730 54.000 -0.259 0.000 0.912 478 D CB 1.431 42.110 40.800 -0.201 0.000 1.193 478 D HN 0.854 nan 8.370 nan 0.000 0.427 479 G N 1.731 110.211 108.800 -0.534 0.000 2.495 479 G HA2 0.296 4.271 3.960 0.024 0.000 0.294 479 G HA3 0.296 4.271 3.960 0.024 0.000 0.294 479 G C -2.371 171.952 174.900 -0.961 0.000 1.397 479 G CA -0.852 43.683 45.100 -0.941 0.000 0.790 479 G HN 0.262 nan 8.290 nan 0.000 0.486 480 P HA -0.021 nan 4.420 nan 0.000 0.222 480 P C 1.170 178.279 177.300 -0.319 0.000 1.147 480 P CA 1.039 63.899 63.100 -0.399 0.000 0.790 480 P CB -0.145 31.425 31.700 -0.217 0.000 0.780 481 Y N -1.936 118.359 120.300 -0.008 0.000 2.616 481 Y HA 0.095 4.661 4.550 0.026 0.000 0.296 481 Y C 1.384 177.303 175.900 0.032 0.000 1.154 481 Y CA 0.047 58.162 58.100 0.026 0.000 1.325 481 Y CB -1.983 36.520 38.460 0.071 0.000 1.007 481 Y HN -0.082 nan 8.280 nan 0.000 0.542 482 N N 0.250 118.954 118.700 0.006 0.000 2.336 482 N HA -0.025 4.730 4.740 0.024 0.000 0.189 482 N C -0.663 174.625 175.510 -0.371 0.000 1.113 482 N CA 0.197 53.246 53.050 -0.002 0.000 0.858 482 N CB -0.131 38.376 38.487 0.034 0.000 0.970 482 N HN 0.349 nan 8.380 nan 0.000 0.471 483 N N 1.197 119.686 118.700 -0.350 0.000 2.498 483 N HA 0.313 5.067 4.740 0.024 0.000 0.287 483 N C 0.214 175.470 175.510 -0.424 0.000 1.097 483 N CA -0.291 52.501 53.050 -0.431 0.000 0.973 483 N CB 1.817 40.107 38.487 -0.328 0.000 1.153 483 N HN 0.174 nan 8.380 nan 0.000 0.472 484 I N -2.573 117.726 120.570 -0.450 0.000 3.108 484 I HA 0.596 4.780 4.170 0.024 0.000 0.312 484 I C -0.165 175.929 176.117 -0.038 0.000 1.095 484 I CA -1.265 59.883 61.300 -0.253 0.000 1.000 484 I CB 1.873 39.700 38.000 -0.290 0.000 1.229 484 I HN 0.067 nan 8.210 nan 0.000 0.454 485 K N 3.066 123.514 120.400 0.080 0.000 2.349 485 K HA 0.188 4.522 4.320 0.024 0.000 0.289 485 K C -0.392 176.356 176.600 0.247 0.000 1.064 485 K CA 0.096 56.509 56.287 0.210 0.000 0.947 485 K CB 0.216 32.862 32.500 0.243 0.000 1.007 485 K HN 0.674 nan 8.250 nan 0.000 0.478 486 N N 3.736 122.629 118.700 0.321 0.000 2.454 486 N HA 0.097 4.852 4.740 0.024 0.000 0.254 486 N C -1.096 174.525 175.510 0.184 0.000 1.228 486 N CA 0.041 53.212 53.050 0.202 0.000 0.900 486 N CB 0.346 38.859 38.487 0.043 0.000 1.089 486 N HN 0.350 nan 8.380 nan 0.000 0.449 487 W N 0.598 121.644 121.300 -0.423 0.000 2.655 487 W HA 0.249 4.923 4.660 0.024 0.000 0.358 487 W C -0.014 176.120 176.519 -0.640 0.000 1.100 487 W CA -0.881 56.101 57.345 -0.605 0.000 1.195 487 W CB 0.034 29.021 29.460 -0.789 0.000 1.403 487 W HN 0.446 nan 8.180 nan 0.000 0.589 488 D N 0.760 121.090 120.400 -0.117 0.000 2.551 488 D HA 0.039 4.693 4.640 0.024 0.000 0.223 488 D C 0.715 176.998 176.300 -0.028 0.000 1.144 488 D CA -0.065 53.906 54.000 -0.049 0.000 1.025 488 D CB -0.281 40.512 40.800 -0.012 0.000 1.085 488 D HN 0.167 nan 8.370 nan 0.000 0.506 489 Y N 1.968 122.359 120.300 0.152 0.000 2.165 489 Y HA -0.178 4.387 4.550 0.024 0.000 0.286 489 Y C 2.529 178.452 175.900 0.038 0.000 1.155 489 Y CA 1.315 59.481 58.100 0.110 0.000 1.164 489 Y CB -0.622 37.785 38.460 -0.088 0.000 0.978 489 Y HN 0.471 nan 8.280 nan 0.000 0.513 490 A N 0.244 123.163 122.820 0.166 0.000 1.940 490 A HA -0.131 4.203 4.320 0.024 0.000 0.219 490 A C 2.559 180.180 177.584 0.062 0.000 1.176 490 A CA 1.779 53.876 52.037 0.100 0.000 0.631 490 A CB -1.473 17.593 19.000 0.111 0.000 0.814 490 A HN 0.479 nan 8.150 nan 0.000 0.446 491 G N -0.780 108.045 108.800 0.042 0.000 2.534 491 G HA2 -0.013 3.962 3.960 0.024 0.000 0.217 491 G HA3 -0.013 3.962 3.960 0.024 0.000 0.217 491 G C 1.324 176.183 174.900 -0.068 0.000 1.128 491 G CA 0.890 45.984 45.100 -0.011 0.000 0.784 491 G HN 0.433 nan 8.290 nan 0.000 0.542 492 L N 0.255 121.441 121.223 -0.062 0.000 2.191 492 L HA 0.049 4.403 4.340 0.024 0.000 0.212 492 L C 2.600 179.281 176.870 -0.314 0.000 1.103 492 L CA 1.254 55.958 54.840 -0.227 0.000 0.769 492 L CB -0.258 41.783 42.059 -0.030 0.000 0.908 492 L HN 0.084 nan 8.230 nan 0.000 0.438 493 M N -0.866 118.698 119.600 -0.060 0.000 2.086 493 M HA -0.165 4.330 4.480 0.024 0.000 0.261 493 M C 2.080 178.390 176.300 0.015 0.000 1.067 493 M CA 1.514 56.838 55.300 0.040 0.000 1.116 493 M CB -1.115 31.531 32.600 0.077 0.000 1.348 493 M HN 0.232 nan 8.290 nan 0.000 0.407 494 E N -0.226 119.963 120.200 -0.019 0.000 2.268 494 E HA -0.070 4.294 4.350 0.024 0.000 0.195 494 E C 2.255 178.835 176.600 -0.032 0.000 0.995 494 E CA 0.672 57.067 56.400 -0.008 0.000 0.836 494 E CB -0.280 29.413 29.700 -0.011 0.000 0.763 494 E HN 0.304 nan 8.360 nan 0.000 0.491 495 V N 0.624 120.462 119.914 -0.126 0.000 2.307 495 V HA -0.211 3.924 4.120 0.024 0.000 0.245 495 V C 1.917 177.997 176.094 -0.023 0.000 1.045 495 V CA 1.414 63.620 62.300 -0.157 0.000 1.024 495 V CB -0.491 31.123 31.823 -0.347 0.000 0.651 495 V HN 0.134 nan 8.190 nan 0.000 0.449 496 F N 0.602 120.575 119.950 0.039 0.000 2.407 496 F HA 0.001 4.543 4.527 0.025 0.000 0.299 496 F C 2.234 178.057 175.800 0.038 0.000 1.097 496 F CA 0.379 58.402 58.000 0.038 0.000 1.422 496 F CB -1.115 37.916 39.000 0.050 0.000 1.067 496 F HN 0.216 nan 8.300 nan 0.000 0.539 497 N N 0.385 119.203 118.700 0.196 0.000 2.106 497 N HA -0.069 4.686 4.740 0.024 0.000 0.188 497 N C 1.865 177.436 175.510 0.102 0.000 1.029 497 N CA 1.506 54.632 53.050 0.127 0.000 0.848 497 N CB -0.789 37.750 38.487 0.085 0.000 1.007 497 N HN 0.263 nan 8.380 nan 0.000 0.423 498 G N 1.206 110.055 108.800 0.082 0.000 2.249 498 G HA2 -0.283 3.691 3.960 0.024 0.000 0.273 498 G HA3 -0.283 3.691 3.960 0.024 0.000 0.273 498 G C -0.337 174.589 174.900 0.044 0.000 1.036 498 G CA -0.056 45.082 45.100 0.065 0.000 0.824 498 G HN 0.279 nan 8.290 nan 0.000 0.504 499 N N 0.433 119.154 118.700 0.034 0.000 2.454 499 N HA 0.395 5.150 4.740 0.024 0.000 0.260 499 N C 1.427 176.938 175.510 0.002 0.000 1.218 499 N CA 1.582 54.645 53.050 0.022 0.000 0.904 499 N CB 0.911 39.411 38.487 0.021 0.000 1.065 499 N HN 1.384 nan 8.380 nan 0.000 0.462 500 G N 0.260 109.056 108.800 -0.007 0.000 2.176 500 G HA2 -0.190 3.785 3.960 0.024 0.000 0.253 500 G HA3 -0.190 3.785 3.960 0.024 0.000 0.253 500 G C 0.550 175.412 174.900 -0.063 0.000 0.979 500 G CA 0.244 45.327 45.100 -0.030 0.000 0.641 500 G HN 0.869 nan 8.290 nan 0.000 0.530 501 G N -1.220 107.549 108.800 -0.052 0.000 2.782 501 G HA2 0.535 4.510 3.960 0.024 0.000 0.201 501 G HA3 0.535 4.510 3.960 0.024 0.000 0.201 501 G C 0.694 175.529 174.900 -0.109 0.000 1.374 501 G CA 0.151 45.182 45.100 -0.115 0.000 1.039 501 G HN 0.099 nan 8.290 nan 0.000 0.576 502 Y N 0.832 121.141 120.300 0.015 0.000 2.224 502 Y HA 0.026 4.591 4.550 0.025 0.000 0.289 502 Y C 1.659 177.569 175.900 0.017 0.000 1.146 502 Y CA 1.637 59.745 58.100 0.013 0.000 1.182 502 Y CB -0.012 38.455 38.460 0.012 0.000 0.983 502 Y HN 0.601 nan 8.280 nan 0.000 0.524 503 D N -2.063 118.437 120.400 0.168 0.000 3.124 503 D HA 0.542 5.196 4.640 0.024 0.000 0.238 503 D C -0.461 175.884 176.300 0.076 0.000 1.319 503 D CA -0.223 53.841 54.000 0.106 0.000 1.057 503 D CB 0.578 41.437 40.800 0.098 0.000 1.244 503 D HN -0.024 nan 8.370 nan 0.000 0.634 504 S N -2.705 113.038 115.700 0.071 0.000 2.643 504 S HA 0.810 5.295 4.470 0.024 0.000 0.270 504 S C -0.511 174.129 174.600 0.068 0.000 1.166 504 S CA -0.532 57.705 58.200 0.061 0.000 0.815 504 S CB 1.435 64.663 63.200 0.048 0.000 1.139 504 S HN 1.191 nan 8.310 nan 0.000 0.472 505 G N -1.163 107.677 108.800 0.066 0.000 2.677 505 G HA2 0.746 4.720 3.960 0.024 0.000 0.291 505 G HA3 0.746 4.720 3.960 0.024 0.000 0.291 505 G C -0.613 174.326 174.900 0.066 0.000 1.435 505 G CA -0.274 44.870 45.100 0.073 0.000 0.826 505 G HN 1.584 nan 8.290 nan 0.000 0.491 506 A N -0.094 122.766 122.820 0.067 0.000 2.643 506 A HA 0.714 5.048 4.320 0.024 0.000 0.295 506 A C 0.928 178.549 177.584 0.062 0.000 1.065 506 A CA 0.511 52.583 52.037 0.058 0.000 0.986 506 A CB -0.122 18.908 19.000 0.050 0.000 1.212 506 A HN 1.501 nan 8.150 nan 0.000 0.516 507 G N 0.096 108.943 108.800 0.079 0.000 2.539 507 G HA2 0.487 4.462 3.960 0.024 0.000 0.258 507 G HA3 0.487 4.462 3.960 0.024 0.000 0.258 507 G C -0.291 174.649 174.900 0.066 0.000 1.202 507 G CA -0.301 44.849 45.100 0.084 0.000 0.851 507 G HN 0.338 nan 8.290 nan 0.000 0.556 508 K N -0.303 120.129 120.400 0.054 0.000 2.422 508 K HA 0.564 4.899 4.320 0.024 0.000 0.251 508 K C -0.400 176.221 176.600 0.035 0.000 0.933 508 K CA -0.720 55.590 56.287 0.039 0.000 0.798 508 K CB 2.582 35.097 32.500 0.025 0.000 1.238 508 K HN 0.606 nan 8.250 nan 0.000 0.428 509 G N 2.767 111.588 108.800 0.035 0.000 2.544 509 G HA2 0.674 4.649 3.960 0.024 0.000 0.313 509 G HA3 0.674 4.649 3.960 0.024 0.000 0.313 509 G C -1.010 173.912 174.900 0.037 0.000 1.316 509 G CA -0.506 44.616 45.100 0.036 0.000 0.944 509 G HN 0.363 nan 8.290 nan 0.000 0.489 510 L N 1.134 122.379 121.223 0.037 0.000 2.371 510 L HA 0.602 4.957 4.340 0.024 0.000 0.262 510 L C -0.214 176.714 176.870 0.096 0.000 1.006 510 L CA -1.084 53.789 54.840 0.055 0.000 0.818 510 L CB 2.775 44.856 42.059 0.037 0.000 1.354 510 L HN 0.326 nan 8.230 nan 0.000 0.415 511 K N 1.333 121.813 120.400 0.132 0.000 2.207 511 K HA 0.841 5.175 4.320 0.024 0.000 0.255 511 K C -0.958 175.760 176.600 0.196 0.000 0.941 511 K CA -0.742 55.688 56.287 0.239 0.000 0.825 511 K CB 2.423 35.088 32.500 0.274 0.000 1.119 511 K HN 0.650 nan 8.250 nan 0.000 0.430 512 A N 2.547 125.534 122.820 0.278 0.000 2.375 512 A HA 0.312 4.647 4.320 0.024 0.000 0.291 512 A C -0.170 177.569 177.584 0.258 0.000 1.160 512 A CA -0.697 51.463 52.037 0.205 0.000 0.747 512 A CB 0.582 19.686 19.000 0.173 0.000 1.170 512 A HN 0.822 nan 8.150 nan 0.000 0.458 513 K N 0.775 121.248 120.400 0.122 0.000 2.374 513 K HA 0.168 4.502 4.320 0.024 0.000 0.202 513 K C 0.244 176.876 176.600 0.053 0.000 1.040 513 K CA 0.864 57.192 56.287 0.068 0.000 1.085 513 K CB 0.923 33.355 32.500 -0.114 0.000 0.873 513 K HN 0.821 nan 8.250 nan 0.000 0.539 514 T N -4.619 109.969 114.554 0.055 0.000 2.864 514 T HA 0.342 4.707 4.350 0.024 0.000 0.299 514 T C 1.132 175.862 174.700 0.050 0.000 1.166 514 T CA -0.545 61.580 62.100 0.042 0.000 1.007 514 T CB 1.656 70.538 68.868 0.023 0.000 1.219 514 T HN -0.014 nan 8.240 nan 0.000 0.506 515 G N 0.323 109.147 108.800 0.040 0.000 2.469 515 G HA2 0.009 3.984 3.960 0.024 0.000 0.220 515 G HA3 0.009 3.984 3.960 0.024 0.000 0.220 515 G C 1.469 176.394 174.900 0.041 0.000 1.136 515 G CA 0.950 46.073 45.100 0.039 0.000 0.759 515 G HN 1.175 nan 8.290 nan 0.000 0.562 516 G N 0.373 109.193 108.800 0.034 0.000 2.402 516 G HA2 -0.103 3.871 3.960 0.024 0.000 0.216 516 G HA3 -0.103 3.871 3.960 0.024 0.000 0.216 516 G C 1.619 176.543 174.900 0.040 0.000 1.162 516 G CA 1.026 46.145 45.100 0.032 0.000 0.777 516 G HN 0.525 nan 8.290 nan 0.000 0.539 517 E N -0.425 119.802 120.200 0.044 0.000 2.106 517 E HA -0.073 4.292 4.350 0.024 0.000 0.192 517 E C 2.367 179.011 176.600 0.073 0.000 0.984 517 E CA 0.570 57.001 56.400 0.052 0.000 0.806 517 E CB -0.136 29.595 29.700 0.052 0.000 0.750 517 E HN 0.332 nan 8.360 nan 0.000 0.458 518 L N 1.060 122.334 121.223 0.085 0.000 2.017 518 L HA -0.128 4.226 4.340 0.024 0.000 0.208 518 L C 2.208 179.142 176.870 0.108 0.000 1.073 518 L CA 2.061 56.969 54.840 0.114 0.000 0.745 518 L CB -0.710 41.417 42.059 0.113 0.000 0.894 518 L HN 0.030 nan 8.230 nan 0.000 0.432 519 A N -0.823 122.044 122.820 0.079 0.000 1.883 519 A HA -0.190 4.144 4.320 0.024 0.000 0.217 519 A C 2.139 179.762 177.584 0.065 0.000 1.186 519 A CA 1.766 53.844 52.037 0.069 0.000 0.624 519 A CB -0.607 18.423 19.000 0.049 0.000 0.822 519 A HN 0.536 nan 8.150 nan 0.000 0.444 520 E N -0.062 120.171 120.200 0.055 0.000 2.106 520 E HA -0.100 4.264 4.350 0.024 0.000 0.192 520 E C 2.348 178.978 176.600 0.050 0.000 0.984 520 E CA 1.216 57.644 56.400 0.046 0.000 0.806 520 E CB -0.715 29.008 29.700 0.038 0.000 0.750 520 E HN 0.575 nan 8.360 nan 0.000 0.458 521 A N 1.335 124.192 122.820 0.061 0.000 1.902 521 A HA -0.154 4.181 4.320 0.024 0.000 0.217 521 A C 2.352 179.967 177.584 0.051 0.000 1.181 521 A CA 1.199 53.268 52.037 0.054 0.000 0.623 521 A CB -0.706 18.335 19.000 0.068 0.000 0.818 521 A HN 0.191 nan 8.150 nan 0.000 0.443 522 I N -0.573 120.051 120.570 0.090 0.000 2.286 522 I HA -0.291 3.894 4.170 0.024 0.000 0.248 522 I C 2.455 178.613 176.117 0.068 0.000 1.115 522 I CA 1.566 62.930 61.300 0.106 0.000 1.392 522 I CB -0.299 37.804 38.000 0.172 0.000 1.065 522 I HN 0.338 nan 8.210 nan 0.000 0.418 523 K N 0.386 120.820 120.400 0.057 0.000 2.026 523 K HA -0.136 4.199 4.320 0.024 0.000 0.208 523 K C 2.074 178.693 176.600 0.033 0.000 1.048 523 K CA 1.308 57.620 56.287 0.043 0.000 0.929 523 K CB -0.271 32.252 32.500 0.038 0.000 0.713 523 K HN 0.128 nan 8.250 nan 0.000 0.439 524 V N 1.468 121.399 119.914 0.028 0.000 2.392 524 V HA -0.278 3.857 4.120 0.024 0.000 0.249 524 V C 2.339 178.441 176.094 0.013 0.000 1.059 524 V CA 2.046 64.358 62.300 0.021 0.000 1.051 524 V CB -0.713 31.121 31.823 0.019 0.000 0.658 524 V HN 0.377 nan 8.190 nan 0.000 0.455 525 A N -0.253 122.570 122.820 0.005 0.000 1.898 525 A HA -0.132 4.202 4.320 0.024 0.000 0.216 525 A C 2.192 179.779 177.584 0.005 0.000 1.181 525 A CA 1.684 53.713 52.037 -0.015 0.000 0.620 525 A CB -0.506 18.457 19.000 -0.061 0.000 0.819 525 A HN 0.503 nan 8.150 nan 0.000 0.442 526 L N -0.895 120.341 121.223 0.021 0.000 2.141 526 L HA -0.140 4.214 4.340 0.024 0.000 0.209 526 L C 2.835 179.720 176.870 0.026 0.000 1.094 526 L CA 0.927 55.785 54.840 0.029 0.000 0.763 526 L CB -0.339 41.744 42.059 0.039 0.000 0.908 526 L HN 0.431 nan 8.230 nan 0.000 0.437 527 A N -0.923 121.911 122.820 0.024 0.000 2.169 527 A HA -0.062 4.273 4.320 0.024 0.000 0.212 527 A C 1.024 178.621 177.584 0.022 0.000 1.153 527 A CA 0.270 52.321 52.037 0.023 0.000 0.756 527 A CB -0.434 18.579 19.000 0.022 0.000 0.813 527 A HN 0.334 nan 8.150 nan 0.000 0.471 528 N N 1.062 119.774 118.700 0.021 0.000 2.555 528 N HA 0.111 4.865 4.740 0.024 0.000 0.244 528 N C 0.863 176.389 175.510 0.027 0.000 1.114 528 N CA 0.756 53.820 53.050 0.023 0.000 0.963 528 N CB 0.592 39.092 38.487 0.020 0.000 1.276 528 N HN 0.257 nan 8.380 nan 0.000 0.510 529 T N -1.366 113.205 114.554 0.028 0.000 3.086 529 T HA 0.164 4.529 4.350 0.024 0.000 0.250 529 T C 0.352 175.073 174.700 0.036 0.000 1.074 529 T CA 0.104 62.223 62.100 0.031 0.000 0.988 529 T CB 0.195 69.080 68.868 0.028 0.000 0.988 529 T HN 0.116 nan 8.240 nan 0.000 0.530 530 D N 0.923 121.346 120.400 0.038 0.000 2.379 530 D HA 0.389 5.043 4.640 0.024 0.000 0.208 530 D C 0.933 177.265 176.300 0.053 0.000 1.065 530 D CA 0.396 54.422 54.000 0.043 0.000 0.848 530 D CB 0.952 41.776 40.800 0.040 0.000 0.949 530 D HN 0.648 nan 8.370 nan 0.000 0.509 531 G N 0.359 109.192 108.800 0.054 0.000 2.506 531 G HA2 0.361 4.336 3.960 0.024 0.000 0.292 531 G HA3 0.361 4.336 3.960 0.024 0.000 0.292 531 G C -3.085 171.852 174.900 0.062 0.000 1.425 531 G CA -0.972 44.168 45.100 0.067 0.000 0.788 531 G HN -0.299 nan 8.290 nan 0.000 0.490 532 P HA 0.348 nan 4.420 nan 0.000 0.272 532 P C -0.548 176.777 177.300 0.041 0.000 1.230 532 P CA 0.185 63.323 63.100 0.063 0.000 0.788 532 P CB 1.206 32.962 31.700 0.094 0.000 0.949 533 T N 2.403 116.955 114.554 -0.002 0.000 2.809 533 T HA 0.410 4.775 4.350 0.024 0.000 0.284 533 T C -0.247 174.402 174.700 -0.085 0.000 0.992 533 T CA -0.416 61.664 62.100 -0.033 0.000 0.957 533 T CB 0.600 69.434 68.868 -0.057 0.000 0.942 533 T HN 0.285 nan 8.240 nan 0.000 0.439 534 L N 5.131 126.323 121.223 -0.051 0.000 2.272 534 L HA 0.631 4.985 4.340 0.024 0.000 0.289 534 L C -0.996 175.808 176.870 -0.109 0.000 1.032 534 L CA -0.756 54.027 54.840 -0.096 0.000 0.810 534 L CB 0.382 42.419 42.059 -0.037 0.000 1.205 534 L HN 0.644 nan 8.230 nan 0.000 0.422 535 I N 5.108 125.569 120.570 -0.181 0.000 2.359 535 I HA 0.245 4.429 4.170 0.024 0.000 0.284 535 I C -0.028 176.055 176.117 -0.058 0.000 1.018 535 I CA -0.354 60.887 61.300 -0.099 0.000 1.173 535 I CB 1.434 39.359 38.000 -0.124 0.000 1.326 535 I HN 0.615 nan 8.210 nan 0.000 0.462 536 E N 6.355 126.542 120.200 -0.022 0.000 2.070 536 E HA 0.219 4.584 4.350 0.024 0.000 0.282 536 E C -1.084 175.474 176.600 -0.070 0.000 1.104 536 E CA -0.535 55.806 56.400 -0.099 0.000 0.876 536 E CB 0.579 30.251 29.700 -0.047 0.000 1.055 536 E HN 0.622 nan 8.360 nan 0.000 0.401 537 C N 5.666 124.899 119.300 -0.113 0.000 2.307 537 C HA 0.369 4.844 4.460 0.024 0.000 0.340 537 C C -0.331 174.591 174.990 -0.113 0.000 1.275 537 C CA -0.824 58.200 59.018 0.011 0.000 1.811 537 C CB -0.870 26.907 27.740 0.062 0.000 2.372 537 C HN 0.591 nan 8.230 nan 0.000 0.531 538 F N 4.840 124.812 119.950 0.037 0.000 2.371 538 F HA 0.631 5.173 4.527 0.025 0.000 0.363 538 F C 0.637 176.455 175.800 0.030 0.000 1.122 538 F CA -0.490 57.530 58.000 0.034 0.000 1.129 538 F CB 0.367 39.384 39.000 0.029 0.000 1.173 538 F HN 0.496 nan 8.300 nan 0.000 0.489 539 I N -0.583 120.073 120.570 0.144 0.000 3.174 539 I HA 0.945 5.130 4.170 0.024 0.000 0.313 539 I C 0.203 176.379 176.117 0.097 0.000 1.155 539 I CA -1.329 60.034 61.300 0.105 0.000 0.977 539 I CB 1.736 39.773 38.000 0.062 0.000 1.248 539 I HN 0.516 nan 8.210 nan 0.000 0.453 540 G N 1.081 109.927 108.800 0.077 0.000 2.572 540 G HA2 0.233 4.208 3.960 0.024 0.000 0.261 540 G HA3 0.233 4.208 3.960 0.024 0.000 0.261 540 G C 0.484 175.418 174.900 0.057 0.000 1.197 540 G CA -0.426 44.717 45.100 0.072 0.000 0.870 540 G HN 0.986 nan 8.290 nan 0.000 0.548 541 R N -0.291 120.242 120.500 0.056 0.000 2.081 541 R HA -0.059 4.296 4.340 0.024 0.000 0.235 541 R C 1.748 178.057 176.300 0.014 0.000 1.131 541 R CA 1.850 57.969 56.100 0.032 0.000 0.960 541 R CB -0.141 30.168 30.300 0.016 0.000 0.856 541 R HN 0.514 nan 8.270 nan 0.000 0.436 542 E N 0.463 120.670 120.200 0.011 0.000 2.481 542 E HA -0.050 4.314 4.350 0.024 0.000 0.195 542 E C -0.477 176.123 176.600 -0.001 0.000 1.047 542 E CA 0.398 56.798 56.400 -0.001 0.000 0.867 542 E CB 0.178 29.875 29.700 -0.004 0.000 0.858 542 E HN 0.266 nan 8.360 nan 0.000 0.513 543 D N 0.634 121.039 120.400 0.009 0.000 2.551 543 D HA 0.035 4.690 4.640 0.024 0.000 0.223 543 D C -0.763 175.541 176.300 0.006 0.000 1.144 543 D CA -0.273 53.733 54.000 0.009 0.000 1.025 543 D CB -0.559 40.253 40.800 0.021 0.000 1.085 543 D HN 0.149 nan 8.370 nan 0.000 0.506 544 C N 0.577 119.872 119.300 -0.009 0.000 3.108 544 C HA 0.857 5.332 4.460 0.024 0.000 0.321 544 C C 0.673 175.643 174.990 -0.034 0.000 1.357 544 C CA -0.720 58.289 59.018 -0.015 0.000 1.562 544 C CB 0.762 28.486 27.740 -0.027 0.000 2.003 544 C HN 0.473 nan 8.230 nan 0.000 0.460 545 T N -1.062 113.466 114.554 -0.043 0.000 2.903 545 T HA 0.215 4.579 4.350 0.024 0.000 0.314 545 T C 0.688 175.317 174.700 -0.119 0.000 1.078 545 T CA 0.331 62.396 62.100 -0.059 0.000 1.114 545 T CB 0.344 69.197 68.868 -0.025 0.000 0.987 545 T HN 0.822 nan 8.240 nan 0.000 0.548 546 E N 1.132 121.278 120.200 -0.092 0.000 2.110 546 E HA -0.158 4.206 4.350 0.024 0.000 0.193 546 E C 2.073 178.573 176.600 -0.166 0.000 0.988 546 E CA 1.376 57.715 56.400 -0.101 0.000 0.804 546 E CB -0.072 29.590 29.700 -0.063 0.000 0.745 546 E HN 0.789 nan 8.360 nan 0.000 0.458 547 E N 0.812 120.890 120.200 -0.204 0.000 2.077 547 E HA -0.192 4.173 4.350 0.024 0.000 0.193 547 E C 1.949 178.160 176.600 -0.650 0.000 0.989 547 E CA 0.648 56.866 56.400 -0.303 0.000 0.800 547 E CB -0.157 29.459 29.700 -0.139 0.000 0.746 547 E HN 0.113 nan 8.360 nan 0.000 0.452 548 L N 0.312 120.949 121.223 -0.977 0.000 2.012 548 L HA -0.166 4.189 4.340 0.024 0.000 0.210 548 L C 2.026 178.675 176.870 -0.369 0.000 1.073 548 L CA 1.514 55.704 54.840 -1.083 0.000 0.748 548 L CB -0.484 41.129 42.059 -0.743 0.000 0.891 548 L HN 0.022 nan 8.230 nan 0.000 0.431 549 V N 0.008 119.770 119.914 -0.253 0.000 2.295 549 V HA -0.314 3.821 4.120 0.024 0.000 0.246 549 V C 2.635 178.662 176.094 -0.111 0.000 1.049 549 V CA 2.275 64.493 62.300 -0.135 0.000 1.024 549 V CB -0.840 30.920 31.823 -0.105 0.000 0.648 549 V HN 0.471 nan 8.190 nan 0.000 0.447 550 K N -1.179 119.149 120.400 -0.121 0.000 2.009 550 K HA -0.261 4.073 4.320 0.024 0.000 0.210 550 K C 1.998 178.553 176.600 -0.074 0.000 1.049 550 K CA 2.202 58.436 56.287 -0.088 0.000 0.929 550 K CB -0.385 32.067 32.500 -0.080 0.000 0.714 550 K HN 0.621 nan 8.250 nan 0.000 0.440 551 W N 1.495 122.610 121.300 -0.308 0.000 2.358 551 W HA -0.123 4.551 4.660 0.023 0.000 0.303 551 W C 2.008 178.402 176.519 -0.209 0.000 1.208 551 W CA 1.956 59.122 57.345 -0.299 0.000 1.274 551 W CB -0.681 28.539 29.460 -0.401 0.000 1.138 551 W HN 0.116 nan 8.180 nan 0.000 0.515 552 G N 0.699 109.452 108.800 -0.079 0.000 2.469 552 G HA2 -0.341 3.633 3.960 0.024 0.000 0.219 552 G HA3 -0.341 3.633 3.960 0.024 0.000 0.219 552 G C 1.504 176.250 174.900 -0.257 0.000 1.150 552 G CA 1.364 46.337 45.100 -0.211 0.000 0.763 552 G HN 0.322 nan 8.290 nan 0.000 0.561 553 K N -0.276 120.019 120.400 -0.174 0.000 2.097 553 K HA -0.008 4.327 4.320 0.024 0.000 0.206 553 K C 2.792 179.294 176.600 -0.163 0.000 1.049 553 K CA 0.713 56.922 56.287 -0.130 0.000 0.933 553 K CB -0.066 32.384 32.500 -0.085 0.000 0.717 553 K HN 0.039 nan 8.250 nan 0.000 0.442 554 R N 0.534 120.899 120.500 -0.225 0.000 2.075 554 R HA -0.052 4.302 4.340 0.024 0.000 0.232 554 R C 2.320 178.453 176.300 -0.278 0.000 1.126 554 R CA 0.835 56.804 56.100 -0.217 0.000 0.963 554 R CB -0.947 29.218 30.300 -0.225 0.000 0.858 554 R HN 0.061 nan 8.270 nan 0.000 0.435 555 V N 1.503 121.118 119.914 -0.498 0.000 2.295 555 V HA -0.248 3.887 4.120 0.024 0.000 0.246 555 V C 2.546 178.502 176.094 -0.229 0.000 1.049 555 V CA 1.974 63.983 62.300 -0.483 0.000 1.024 555 V CB -0.874 30.395 31.823 -0.923 0.000 0.648 555 V HN 0.338 nan 8.190 nan 0.000 0.447 556 A N -0.224 122.477 122.820 -0.198 0.000 1.908 556 A HA -0.173 4.162 4.320 0.024 0.000 0.218 556 A C 2.405 179.949 177.584 -0.067 0.000 1.181 556 A CA 2.287 54.267 52.037 -0.096 0.000 0.627 556 A CB -0.796 18.171 19.000 -0.054 0.000 0.818 556 A HN 0.601 nan 8.150 nan 0.000 0.445 557 A N -0.224 122.555 122.820 -0.068 0.000 1.877 557 A HA 0.178 4.513 4.320 0.024 0.000 0.216 557 A C 2.526 180.111 177.584 0.001 0.000 1.186 557 A CA 2.087 54.105 52.037 -0.031 0.000 0.620 557 A CB -1.060 17.923 19.000 -0.029 0.000 0.822 557 A HN 1.084 nan 8.150 nan 0.000 0.443 558 A N 0.336 123.162 122.820 0.010 0.000 1.902 558 A HA -0.237 4.098 4.320 0.024 0.000 0.217 558 A C 1.897 179.534 177.584 0.089 0.000 1.181 558 A CA 1.773 53.870 52.037 0.100 0.000 0.623 558 A CB -0.928 18.141 19.000 0.115 0.000 0.818 558 A HN 0.734 nan 8.150 nan 0.000 0.443 559 N N -0.007 118.712 118.700 0.032 0.000 2.166 559 N HA -0.130 4.625 4.740 0.024 0.000 0.186 559 N C 1.662 177.173 175.510 0.001 0.000 1.019 559 N CA 1.433 54.496 53.050 0.021 0.000 0.856 559 N CB -0.094 38.388 38.487 -0.009 0.000 0.993 559 N HN 0.631 nan 8.380 nan 0.000 0.426 560 S N 0.892 116.583 115.700 -0.015 0.000 2.556 560 S HA 0.051 4.536 4.470 0.024 0.000 0.216 560 S C 0.508 175.100 174.600 -0.013 0.000 0.970 560 S CA -0.630 57.551 58.200 -0.031 0.000 0.912 560 S CB -0.094 63.071 63.200 -0.058 0.000 0.790 560 S HN 0.236 nan 8.310 nan 0.000 0.504 561 R N 2.531 123.036 120.500 0.007 0.000 2.538 561 R HA 0.120 4.474 4.340 0.024 0.000 0.282 561 R C -0.025 176.274 176.300 -0.001 0.000 1.009 561 R CA -0.369 55.736 56.100 0.008 0.000 1.063 561 R CB -0.064 30.251 30.300 0.025 0.000 0.945 561 R HN 0.426 nan 8.270 nan 0.000 0.414 562 K N 3.068 123.464 120.400 -0.006 0.000 2.344 562 K HA 0.180 4.514 4.320 0.024 0.000 0.260 562 K C -2.001 174.593 176.600 -0.011 0.000 0.988 562 K CA -1.144 55.137 56.287 -0.009 0.000 0.909 562 K CB -0.155 32.340 32.500 -0.009 0.000 0.968 562 K HN 0.418 nan 8.250 nan 0.000 0.505 563 P HA 0.078 nan 4.420 nan 0.000 0.281 563 P C -0.600 176.690 177.300 -0.016 0.000 1.252 563 P CA -0.524 62.567 63.100 -0.015 0.000 0.778 563 P CB 0.907 32.599 31.700 -0.014 0.000 0.895 564 V N 3.303 123.205 119.914 -0.021 0.000 3.051 564 V HA 0.080 4.214 4.120 0.024 0.000 0.306 564 V C 0.887 176.969 176.094 -0.020 0.000 1.083 564 V CA -0.202 62.085 62.300 -0.022 0.000 1.104 564 V CB 0.424 32.229 31.823 -0.030 0.000 1.027 564 V HN 0.614 nan 8.190 nan 0.000 0.483 565 N N 2.255 120.944 118.700 -0.019 0.000 2.408 565 N HA 0.440 5.194 4.740 0.024 0.000 0.280 565 N C -0.285 175.215 175.510 -0.017 0.000 1.002 565 N CA -0.616 52.424 53.050 -0.017 0.000 0.907 565 N CB 0.689 39.168 38.487 -0.014 0.000 1.161 565 N HN 0.846 nan 8.380 nan 0.000 0.488 566 K N 0.000 120.390 120.400 -0.016 0.000 2.780 566 K HA 0.000 4.335 4.320 0.024 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543