REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wvg_1_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 0.000 174.500 174.600 -0.166 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 Y N 1.507 121.835 120.300 0.047 0.000 2.487 3 Y HA 0.737 5.299 4.550 0.020 0.000 0.337 3 Y C 0.922 176.861 175.900 0.064 0.000 1.076 3 Y CA 0.244 58.385 58.100 0.068 0.000 1.115 3 Y CB 2.130 40.666 38.460 0.127 0.000 1.235 3 Y HN 0.987 nan 8.280 nan 0.000 0.468 4 T N -2.844 111.838 114.554 0.213 0.000 2.940 4 T HA 0.372 4.734 4.350 0.020 0.000 0.288 4 T C 0.788 175.583 174.700 0.158 0.000 1.045 4 T CA -0.738 61.444 62.100 0.136 0.000 1.018 4 T CB 1.013 69.925 68.868 0.074 0.000 1.151 4 T HN 0.334 nan 8.240 nan 0.000 0.529 5 V N 1.508 121.469 119.914 0.078 0.000 2.282 5 V HA -0.103 4.029 4.120 0.020 0.000 0.249 5 V C 2.887 179.034 176.094 0.089 0.000 1.057 5 V CA 2.679 65.005 62.300 0.044 0.000 1.032 5 V CB -1.512 30.310 31.823 -0.002 0.000 0.645 5 V HN 1.109 nan 8.190 nan 0.000 0.447 6 G N -0.146 108.699 108.800 0.075 0.000 2.402 6 G HA2 -0.262 3.709 3.960 0.020 0.000 0.216 6 G HA3 -0.262 3.709 3.960 0.020 0.000 0.216 6 G C 1.745 176.700 174.900 0.091 0.000 1.162 6 G CA 1.585 46.722 45.100 0.063 0.000 0.777 6 G HN 0.594 nan 8.290 nan 0.000 0.539 7 T N -2.737 111.898 114.554 0.136 0.000 3.023 7 T HA -0.054 4.307 4.350 0.020 0.000 0.266 7 T C 2.068 176.955 174.700 0.311 0.000 1.093 7 T CA 1.036 63.239 62.100 0.170 0.000 1.129 7 T CB -0.339 68.589 68.868 0.100 0.000 0.899 7 T HN 0.261 nan 8.240 nan 0.000 0.491 8 Y N 1.718 122.137 120.300 0.198 0.000 2.114 8 Y HA 0.030 4.591 4.550 0.020 0.000 0.284 8 Y C 2.195 178.088 175.900 -0.012 0.000 1.143 8 Y CA 1.235 59.365 58.100 0.051 0.000 1.135 8 Y CB -0.620 37.829 38.460 -0.017 0.000 0.980 8 Y HN 0.211 nan 8.280 nan 0.000 0.499 9 L N 0.673 122.041 121.223 0.241 0.000 2.012 9 L HA -0.173 4.178 4.340 0.020 0.000 0.210 9 L C 2.418 179.283 176.870 -0.009 0.000 1.073 9 L CA 2.294 57.193 54.840 0.098 0.000 0.748 9 L CB -1.402 40.682 42.059 0.041 0.000 0.891 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 A N -0.825 121.989 122.820 -0.009 0.000 1.883 10 A HA -0.263 4.068 4.320 0.020 0.000 0.217 10 A C 2.260 179.822 177.584 -0.037 0.000 1.186 10 A CA 1.799 53.805 52.037 -0.051 0.000 0.624 10 A CB -0.790 18.195 19.000 -0.025 0.000 0.822 10 A HN 0.568 nan 8.150 nan 0.000 0.444 11 E N -0.061 120.129 120.200 -0.017 0.000 2.051 11 E HA -0.181 4.181 4.350 0.020 0.000 0.192 11 E C 2.173 178.699 176.600 -0.122 0.000 0.991 11 E CA 1.315 57.684 56.400 -0.052 0.000 0.799 11 E CB -0.184 29.485 29.700 -0.051 0.000 0.748 11 E HN 0.371 nan 8.360 nan 0.000 0.449 12 R N 0.125 120.514 120.500 -0.186 0.000 2.081 12 R HA -0.073 4.278 4.340 0.020 0.000 0.235 12 R C 2.537 178.788 176.300 -0.081 0.000 1.131 12 R CA 1.120 57.126 56.100 -0.157 0.000 0.960 12 R CB -1.009 29.205 30.300 -0.144 0.000 0.856 12 R HN 0.342 nan 8.270 nan 0.000 0.436 13 L N 0.106 121.291 121.223 -0.063 0.000 2.046 13 L HA -0.156 4.196 4.340 0.020 0.000 0.208 13 L C 2.479 179.346 176.870 -0.004 0.000 1.077 13 L CA 1.035 55.854 54.840 -0.035 0.000 0.747 13 L CB -0.632 41.391 42.059 -0.061 0.000 0.896 13 L HN -0.060 nan 8.230 nan 0.000 0.432 14 V N -0.323 119.582 119.914 -0.015 0.000 2.332 14 V HA -0.324 3.808 4.120 0.020 0.000 0.248 14 V C 2.449 178.557 176.094 0.022 0.000 1.055 14 V CA 1.772 64.074 62.300 0.003 0.000 1.038 14 V CB -0.553 31.266 31.823 -0.007 0.000 0.651 14 V HN 0.519 nan 8.190 nan 0.000 0.450 15 Q N -0.306 119.500 119.800 0.010 0.000 2.224 15 Q HA -0.086 4.265 4.340 0.020 0.000 0.203 15 Q C 2.092 178.179 176.000 0.146 0.000 0.970 15 Q CA 1.715 57.546 55.803 0.047 0.000 0.865 15 Q CB -0.198 28.542 28.738 0.004 0.000 0.922 15 Q HN 0.876 nan 8.270 nan 0.000 0.445 16 I N -4.332 116.307 120.570 0.115 0.000 3.684 16 I HA 0.297 4.479 4.170 0.020 0.000 0.304 16 I C 0.951 177.208 176.117 0.232 0.000 1.278 16 I CA 0.779 62.215 61.300 0.228 0.000 1.272 16 I CB 0.121 38.142 38.000 0.034 0.000 1.029 16 I HN 0.172 nan 8.210 nan 0.000 0.458 17 G N 1.378 110.262 108.800 0.141 0.000 2.168 17 G HA2 -0.166 3.805 3.960 0.020 0.000 0.197 17 G HA3 -0.166 3.805 3.960 0.020 0.000 0.197 17 G C -0.219 174.755 174.900 0.123 0.000 0.997 17 G CA -0.365 44.798 45.100 0.106 0.000 0.658 17 G HN 0.220 nan 8.290 nan 0.000 0.513 18 L N 0.715 122.021 121.223 0.139 0.000 2.453 18 L HA 0.441 4.793 4.340 0.020 0.000 0.272 18 L C 1.451 178.390 176.870 0.114 0.000 1.182 18 L CA 0.469 55.426 54.840 0.194 0.000 0.858 18 L CB 0.922 43.060 42.059 0.131 0.000 1.120 18 L HN 0.004 nan 8.230 nan 0.000 0.474 19 K N 1.946 122.448 120.400 0.170 0.000 2.374 19 K HA 0.260 4.592 4.320 0.020 0.000 0.202 19 K C -0.439 175.865 176.600 -0.493 0.000 1.040 19 K CA 0.027 56.257 56.287 -0.095 0.000 1.085 19 K CB 0.395 32.859 32.500 -0.059 0.000 0.873 19 K HN 0.621 nan 8.250 nan 0.000 0.539 20 H N -0.440 118.544 119.070 -0.144 0.000 3.012 20 H HA 0.329 4.897 4.556 0.019 0.000 0.367 20 H C -0.469 174.519 175.328 -0.567 0.000 1.211 20 H CA -0.949 54.811 56.048 -0.481 0.000 1.139 20 H CB 1.319 30.631 29.762 -0.750 0.000 1.838 20 H HN 0.050 nan 8.280 nan 0.000 0.550 21 H N 0.283 119.039 119.070 -0.524 0.000 2.865 21 H HA 0.495 5.063 4.556 0.019 0.000 0.372 21 H C -1.539 173.419 175.328 -0.616 0.000 1.173 21 H CA -0.976 54.791 56.048 -0.469 0.000 1.147 21 H CB 1.214 30.863 29.762 -0.190 0.000 1.805 21 H HN 0.360 nan 8.280 nan 0.000 0.553 22 F N 0.456 120.351 119.950 -0.092 0.000 2.458 22 F HA 0.717 5.256 4.527 0.019 0.000 0.330 22 F C 0.271 176.088 175.800 0.028 0.000 1.082 22 F CA -0.379 57.570 58.000 -0.085 0.000 0.995 22 F CB 2.148 41.128 39.000 -0.033 0.000 1.170 22 F HN 0.883 nan 8.300 nan 0.000 0.478 23 A N 1.225 124.172 122.820 0.212 0.000 2.594 23 A HA 0.813 5.145 4.320 0.020 0.000 0.295 23 A C -2.003 175.748 177.584 0.278 0.000 1.071 23 A CA -0.723 51.459 52.037 0.242 0.000 0.685 23 A CB 1.534 20.692 19.000 0.263 0.000 1.285 23 A HN 0.496 nan 8.150 nan 0.000 0.405 24 V N 1.391 121.427 119.914 0.204 0.000 2.483 24 V HA 0.656 4.787 4.120 0.020 0.000 0.297 24 V C 0.686 176.851 176.094 0.119 0.000 1.027 24 V CA -0.310 62.083 62.300 0.155 0.000 0.855 24 V CB 1.267 33.150 31.823 0.100 0.000 0.995 24 V HN 1.545 nan 8.190 nan 0.000 0.424 25 A N 3.519 126.387 122.820 0.079 0.000 2.498 25 A HA 0.756 5.087 4.320 0.020 0.000 0.239 25 A C 0.631 178.254 177.584 0.064 0.000 1.068 25 A CA 0.697 52.766 52.037 0.054 0.000 0.766 25 A CB 0.315 19.303 19.000 -0.020 0.000 1.003 25 A HN 1.421 nan 8.150 nan 0.000 0.497 26 G N 0.418 109.272 108.800 0.090 0.000 2.698 26 G HA2 0.462 4.434 3.960 0.020 0.000 0.293 26 G HA3 0.462 4.434 3.960 0.020 0.000 0.293 26 G C 0.013 174.981 174.900 0.114 0.000 1.437 26 G CA 0.230 45.404 45.100 0.123 0.000 0.852 26 G HN 0.674 nan 8.290 nan 0.000 0.499 27 D N -0.601 119.847 120.400 0.079 0.000 2.218 27 D HA -0.175 4.477 4.640 0.020 0.000 0.204 27 D C 1.146 177.444 176.300 -0.003 0.000 0.976 27 D CA 1.263 55.252 54.000 -0.019 0.000 0.853 27 D CB -0.157 40.573 40.800 -0.116 0.000 0.939 27 D HN 0.370 nan 8.370 nan 0.000 0.481 28 Y N 0.834 121.227 120.300 0.154 0.000 2.583 28 Y HA 0.037 4.601 4.550 0.024 0.000 0.293 28 Y C 1.421 177.367 175.900 0.077 0.000 1.157 28 Y CA 1.004 59.164 58.100 0.100 0.000 1.315 28 Y CB -0.363 38.163 38.460 0.110 0.000 1.021 28 Y HN 0.219 nan 8.280 nan 0.000 0.536 29 N N -1.457 117.368 118.700 0.209 0.000 2.143 29 N HA 0.036 4.787 4.740 0.020 0.000 0.222 29 N C 0.878 176.450 175.510 0.104 0.000 1.264 29 N CA 0.168 53.305 53.050 0.145 0.000 0.897 29 N CB -0.858 37.713 38.487 0.141 0.000 1.092 29 N HN 0.246 nan 8.380 nan 0.000 0.516 30 L N -0.035 121.239 121.223 0.085 0.000 2.012 30 L HA -0.069 4.283 4.340 0.020 0.000 0.210 30 L C 1.900 178.803 176.870 0.055 0.000 1.073 30 L CA 1.138 56.013 54.840 0.058 0.000 0.748 30 L CB -0.484 41.594 42.059 0.031 0.000 0.891 30 L HN 0.028 nan 8.230 nan 0.000 0.431 31 V N -0.102 119.843 119.914 0.052 0.000 2.427 31 V HA -0.257 3.875 4.120 0.020 0.000 0.248 31 V C 2.383 178.507 176.094 0.050 0.000 1.051 31 V CA 1.410 63.737 62.300 0.044 0.000 1.048 31 V CB -0.366 31.480 31.823 0.040 0.000 0.666 31 V HN 0.313 nan 8.190 nan 0.000 0.456 32 L N -0.138 121.120 121.223 0.058 0.000 2.017 32 L HA -0.149 4.203 4.340 0.020 0.000 0.208 32 L C 2.198 179.104 176.870 0.060 0.000 1.073 32 L CA 1.917 56.788 54.840 0.051 0.000 0.745 32 L CB -0.574 41.515 42.059 0.050 0.000 0.894 32 L HN 0.204 nan 8.230 nan 0.000 0.432 33 L N -0.694 120.580 121.223 0.086 0.000 2.042 33 L HA -0.228 4.123 4.340 0.020 0.000 0.210 33 L C 2.292 179.226 176.870 0.107 0.000 1.076 33 L CA 1.334 56.248 54.840 0.124 0.000 0.749 33 L CB -0.954 41.197 42.059 0.154 0.000 0.893 33 L HN 0.293 nan 8.230 nan 0.000 0.432 34 D N 0.054 120.499 120.400 0.075 0.000 2.123 34 D HA -0.190 4.461 4.640 0.020 0.000 0.196 34 D C 1.985 178.314 176.300 0.048 0.000 0.992 34 D CA 1.143 55.177 54.000 0.057 0.000 0.833 34 D CB -0.301 40.522 40.800 0.038 0.000 0.954 34 D HN 0.343 nan 8.370 nan 0.000 0.455 35 N N 0.251 118.977 118.700 0.043 0.000 2.142 35 N HA -0.059 4.692 4.740 0.020 0.000 0.186 35 N C 2.132 177.659 175.510 0.029 0.000 1.023 35 N CA 0.409 53.478 53.050 0.032 0.000 0.852 35 N CB -0.062 38.445 38.487 0.033 0.000 0.998 35 N HN 0.216 nan 8.380 nan 0.000 0.424 36 L N 1.162 122.403 121.223 0.029 0.000 2.079 36 L HA -0.136 4.216 4.340 0.020 0.000 0.210 36 L C 2.244 179.155 176.870 0.068 0.000 1.081 36 L CA 0.817 55.660 54.840 0.004 0.000 0.752 36 L CB -0.384 41.642 42.059 -0.055 0.000 0.896 36 L HN 0.151 nan 8.230 nan 0.000 0.433 37 L N -0.562 120.715 121.223 0.089 0.000 2.362 37 L HA -0.179 4.172 4.340 0.020 0.000 0.219 37 L C 2.321 179.214 176.870 0.037 0.000 1.134 37 L CA 0.625 55.511 54.840 0.077 0.000 0.807 37 L CB -0.229 41.877 42.059 0.079 0.000 0.927 37 L HN 0.305 nan 8.230 nan 0.000 0.447 38 L N -0.731 120.506 121.223 0.024 0.000 2.275 38 L HA -0.119 4.233 4.340 0.020 0.000 0.215 38 L C 1.147 178.013 176.870 -0.008 0.000 1.119 38 L CA 0.364 55.204 54.840 0.001 0.000 0.790 38 L CB -0.435 41.617 42.059 -0.012 0.000 0.919 38 L HN 0.286 nan 8.230 nan 0.000 0.443 39 N N 1.038 119.739 118.700 0.002 0.000 2.415 39 N HA 0.004 4.756 4.740 0.020 0.000 0.246 39 N C 0.507 176.012 175.510 -0.008 0.000 1.078 39 N CA 0.019 53.066 53.050 -0.004 0.000 0.942 39 N CB 0.949 39.438 38.487 0.003 0.000 1.140 39 N HN -0.034 nan 8.380 nan 0.000 0.501 40 K N 2.117 122.505 120.400 -0.019 0.000 2.525 40 K HA 0.092 4.424 4.320 0.020 0.000 0.192 40 K C 0.435 177.008 176.600 -0.044 0.000 1.029 40 K CA 0.170 56.439 56.287 -0.029 0.000 1.029 40 K CB 0.166 32.650 32.500 -0.027 0.000 0.814 40 K HN 0.517 nan 8.250 nan 0.000 0.503 41 N N 1.066 119.743 118.700 -0.039 0.000 2.398 41 N HA 0.020 4.772 4.740 0.020 0.000 0.188 41 N C 0.713 176.175 175.510 -0.080 0.000 1.122 41 N CA 0.275 53.295 53.050 -0.051 0.000 0.866 41 N CB 0.225 38.693 38.487 -0.031 0.000 0.970 41 N HN 0.383 nan 8.380 nan 0.000 0.462 42 M N -1.435 118.114 119.600 -0.084 0.000 2.575 42 M HA 0.497 4.989 4.480 0.020 0.000 0.284 42 M C -1.551 174.641 176.300 -0.180 0.000 1.253 42 M CA -0.794 54.416 55.300 -0.151 0.000 0.861 42 M CB 2.557 35.117 32.600 -0.067 0.000 1.733 42 M HN -0.301 nan 8.290 nan 0.000 0.462 43 E N 1.150 121.146 120.200 -0.340 0.000 2.214 43 E HA 0.345 4.707 4.350 0.020 0.000 0.274 43 E C -1.448 174.851 176.600 -0.502 0.000 0.977 43 E CA -0.777 55.429 56.400 -0.323 0.000 0.827 43 E CB 2.337 31.870 29.700 -0.280 0.000 1.130 43 E HN 0.611 nan 8.360 nan 0.000 0.394 44 Q N 2.044 121.517 119.800 -0.544 0.000 2.303 44 Q HA 0.314 4.666 4.340 0.020 0.000 0.257 44 Q C -1.411 174.023 176.000 -0.943 0.000 0.941 44 Q CA -0.520 54.745 55.803 -0.897 0.000 0.931 44 Q CB 1.057 29.464 28.738 -0.552 0.000 1.215 44 Q HN 0.272 nan 8.270 nan 0.000 0.437 45 V N 5.343 124.695 119.914 -0.936 0.000 2.398 45 V HA 0.323 4.455 4.120 0.020 0.000 0.286 45 V C -0.935 174.851 176.094 -0.512 0.000 1.026 45 V CA -0.709 61.184 62.300 -0.677 0.000 0.868 45 V CB 0.653 32.132 31.823 -0.572 0.000 0.982 45 V HN 0.659 nan 8.190 nan 0.000 0.443 46 Y N 2.517 122.858 120.300 0.068 0.000 2.352 46 Y HA 0.620 5.182 4.550 0.019 0.000 0.326 46 Y C 0.539 176.512 175.900 0.122 0.000 1.166 46 Y CA -0.750 57.400 58.100 0.084 0.000 1.182 46 Y CB 1.167 39.646 38.460 0.032 0.000 1.216 46 Y HN 0.563 nan 8.280 nan 0.000 0.474 47 C N 0.225 119.681 119.300 0.260 0.000 2.719 47 C HA 0.340 4.812 4.460 0.020 0.000 0.327 47 C C 1.462 176.490 174.990 0.064 0.000 1.238 47 C CA -0.734 58.366 59.018 0.136 0.000 1.727 47 C CB 1.512 29.347 27.740 0.158 0.000 2.256 47 C HN 1.104 nan 8.230 nan 0.000 0.489 48 C N 1.438 120.732 119.300 -0.009 0.000 2.466 48 C HA 0.022 4.493 4.460 0.020 0.000 0.278 48 C C 0.926 175.922 174.990 0.009 0.000 1.288 48 C CA 0.947 59.953 59.018 -0.021 0.000 1.722 48 C CB -1.564 26.137 27.740 -0.066 0.000 2.017 48 C HN 1.003 nan 8.230 nan 0.000 0.488 49 N N -0.956 117.755 118.700 0.019 0.000 2.825 49 N HA 0.237 4.988 4.740 0.020 0.000 0.253 49 N C -0.447 175.080 175.510 0.029 0.000 1.426 49 N CA -0.567 52.499 53.050 0.026 0.000 0.851 49 N CB 0.535 39.039 38.487 0.028 0.000 1.470 49 N HN -0.135 nan 8.380 nan 0.000 0.517 50 E N -0.372 119.837 120.200 0.015 0.000 2.158 50 E HA 0.070 4.432 4.350 0.020 0.000 0.191 50 E C 1.384 177.965 176.600 -0.032 0.000 0.982 50 E CA 0.445 56.845 56.400 0.000 0.000 0.823 50 E CB -0.142 29.545 29.700 -0.021 0.000 0.766 50 E HN 0.517 nan 8.360 nan 0.000 0.468 51 L N 1.177 122.383 121.223 -0.028 0.000 2.012 51 L HA -0.191 4.161 4.340 0.020 0.000 0.210 51 L C 1.373 178.206 176.870 -0.061 0.000 1.073 51 L CA 1.796 56.588 54.840 -0.080 0.000 0.748 51 L CB -0.480 41.592 42.059 0.023 0.000 0.891 51 L HN 0.047 nan 8.230 nan 0.000 0.431 52 N N -1.075 117.652 118.700 0.047 0.000 2.166 52 N HA -0.208 4.543 4.740 0.020 0.000 0.186 52 N C 2.038 177.578 175.510 0.050 0.000 1.019 52 N CA 1.454 54.559 53.050 0.092 0.000 0.856 52 N CB -1.131 37.386 38.487 0.050 0.000 0.993 52 N HN 0.554 nan 8.380 nan 0.000 0.426 53 C N 0.567 119.883 119.300 0.027 0.000 2.413 53 C HA -0.027 4.444 4.460 0.020 0.000 0.276 53 C C 2.746 177.710 174.990 -0.044 0.000 1.236 53 C CA 1.391 60.429 59.018 0.033 0.000 1.735 53 C CB -1.305 26.483 27.740 0.080 0.000 2.031 53 C HN 0.522 nan 8.230 nan 0.000 0.474 54 G N -0.921 107.831 108.800 -0.081 0.000 2.418 54 G HA2 -0.153 3.818 3.960 0.020 0.000 0.217 54 G HA3 -0.153 3.818 3.960 0.020 0.000 0.217 54 G C 1.326 176.163 174.900 -0.106 0.000 1.158 54 G CA 0.818 45.837 45.100 -0.135 0.000 0.771 54 G HN 0.487 nan 8.290 nan 0.000 0.545 55 F N 1.750 121.693 119.950 -0.011 0.000 2.325 55 F HA 0.065 4.604 4.527 0.021 0.000 0.299 55 F C 2.972 178.707 175.800 -0.109 0.000 1.090 55 F CA 0.782 58.787 58.000 0.008 0.000 1.392 55 F CB -0.392 38.623 39.000 0.025 0.000 1.053 55 F HN 0.079 nan 8.300 nan 0.000 0.521 56 S N 0.070 115.739 115.700 -0.052 0.000 2.368 56 S HA -0.167 4.314 4.470 0.020 0.000 0.225 56 S C 2.428 176.636 174.600 -0.653 0.000 1.030 56 S CA 1.062 59.034 58.200 -0.381 0.000 0.999 56 S CB -0.674 62.194 63.200 -0.555 0.000 0.844 56 S HN 0.351 nan 8.310 nan 0.000 0.459 57 A N 1.550 124.040 122.820 -0.551 0.000 1.933 57 A HA -0.148 4.184 4.320 0.020 0.000 0.218 57 A C 2.102 179.718 177.584 0.053 0.000 1.175 57 A CA 1.441 53.345 52.037 -0.222 0.000 0.628 57 A CB -0.520 18.475 19.000 -0.009 0.000 0.814 57 A HN 0.445 nan 8.150 nan 0.000 0.444 58 E N -0.162 120.102 120.200 0.107 0.000 2.051 58 E HA -0.162 4.199 4.350 0.020 0.000 0.192 58 E C 2.177 178.932 176.600 0.259 0.000 0.991 58 E CA 1.377 57.920 56.400 0.238 0.000 0.799 58 E CB -0.481 29.468 29.700 0.415 0.000 0.748 58 E HN 0.507 nan 8.360 nan 0.000 0.449 59 G N -0.246 108.668 108.800 0.190 0.000 2.418 59 G HA2 -0.299 3.673 3.960 0.020 0.000 0.217 59 G HA3 -0.299 3.673 3.960 0.020 0.000 0.217 59 G C 1.535 176.566 174.900 0.218 0.000 1.158 59 G CA 0.865 46.077 45.100 0.188 0.000 0.771 59 G HN 0.370 nan 8.290 nan 0.000 0.545 60 Y N 1.890 122.200 120.300 0.017 0.000 2.224 60 Y HA -0.016 4.545 4.550 0.019 0.000 0.289 60 Y C 2.926 178.862 175.900 0.060 0.000 1.146 60 Y CA 1.400 59.522 58.100 0.037 0.000 1.182 60 Y CB -0.157 38.408 38.460 0.175 0.000 0.983 60 Y HN 0.251 nan 8.280 nan 0.000 0.524 61 A N 0.338 123.311 122.820 0.254 0.000 1.972 61 A HA -0.184 4.148 4.320 0.020 0.000 0.219 61 A C 2.217 179.859 177.584 0.096 0.000 1.169 61 A CA 1.636 53.773 52.037 0.168 0.000 0.635 61 A CB -0.532 18.573 19.000 0.175 0.000 0.810 61 A HN 0.538 nan 8.150 nan 0.000 0.446 62 R N -0.575 120.020 120.500 0.158 0.000 2.115 62 R HA -0.014 4.337 4.340 0.020 0.000 0.230 62 R C 2.318 178.687 176.300 0.116 0.000 1.111 62 R CA 1.127 57.349 56.100 0.205 0.000 0.976 62 R CB -0.327 30.189 30.300 0.361 0.000 0.870 62 R HN 0.507 nan 8.270 nan 0.000 0.445 63 A N 0.653 123.398 122.820 -0.125 0.000 1.935 63 A HA -0.016 4.316 4.320 0.020 0.000 0.214 63 A C 1.645 179.018 177.584 -0.352 0.000 1.178 63 A CA 0.958 52.702 52.037 -0.489 0.000 0.640 63 A CB 0.250 18.662 19.000 -0.980 0.000 0.825 63 A HN -0.006 nan 8.150 nan 0.000 0.447 64 K N -2.455 117.752 120.400 -0.322 0.000 2.412 64 K HA 0.261 4.593 4.320 0.020 0.000 0.202 64 K C 1.119 177.673 176.600 -0.077 0.000 1.102 64 K CA 0.836 56.974 56.287 -0.249 0.000 1.027 64 K CB 0.974 33.232 32.500 -0.402 0.000 0.931 64 K HN 0.682 nan 8.250 nan 0.000 0.557 65 G N 1.085 109.869 108.800 -0.028 0.000 2.232 65 G HA2 -0.200 3.772 3.960 0.020 0.000 0.226 65 G HA3 -0.200 3.772 3.960 0.020 0.000 0.226 65 G C 0.194 175.137 174.900 0.072 0.000 0.996 65 G CA 0.153 45.267 45.100 0.024 0.000 0.626 65 G HN 0.636 nan 8.290 nan 0.000 0.509 66 A N -1.183 121.707 122.820 0.117 0.000 2.586 66 A HA 1.143 5.475 4.320 0.020 0.000 0.290 66 A C -0.343 177.398 177.584 0.262 0.000 1.086 66 A CA 0.724 52.850 52.037 0.148 0.000 0.665 66 A CB 0.763 19.834 19.000 0.118 0.000 1.279 66 A HN 2.271 nan 8.150 nan 0.000 0.423 67 A N -0.984 121.972 122.820 0.227 0.000 2.586 67 A HA 1.036 5.367 4.320 0.020 0.000 0.290 67 A C -0.726 176.956 177.584 0.164 0.000 1.086 67 A CA 0.046 52.246 52.037 0.272 0.000 0.665 67 A CB 0.629 19.841 19.000 0.353 0.000 1.279 67 A HN 2.683 nan 8.150 nan 0.000 0.423 68 A N -0.563 122.356 122.820 0.164 0.000 2.486 68 A HA 0.976 5.308 4.320 0.020 0.000 0.300 68 A C -0.449 177.259 177.584 0.207 0.000 1.048 68 A CA 0.095 52.212 52.037 0.134 0.000 0.696 68 A CB 1.360 20.401 19.000 0.068 0.000 1.278 68 A HN 2.572 nan 8.150 nan 0.000 0.405 69 A N 0.920 123.837 122.820 0.160 0.000 2.414 69 A HA 0.761 5.093 4.320 0.020 0.000 0.306 69 A C -1.140 176.524 177.584 0.132 0.000 1.054 69 A CA -0.518 51.629 52.037 0.183 0.000 0.724 69 A CB 1.539 20.621 19.000 0.137 0.000 1.267 69 A HN 1.452 nan 8.150 nan 0.000 0.418 70 V N 2.605 122.612 119.914 0.155 0.000 2.444 70 V HA 0.669 4.801 4.120 0.020 0.000 0.294 70 V C 0.045 176.209 176.094 0.118 0.000 1.022 70 V CA -0.399 61.972 62.300 0.120 0.000 0.850 70 V CB 1.049 32.956 31.823 0.141 0.000 0.992 70 V HN 1.245 nan 8.190 nan 0.000 0.426 71 V N 1.394 121.360 119.914 0.087 0.000 3.158 71 V HA 0.792 4.924 4.120 0.020 0.000 0.311 71 V C -0.239 175.909 176.094 0.091 0.000 1.181 71 V CA -0.600 61.745 62.300 0.076 0.000 1.054 71 V CB 2.012 33.856 31.823 0.035 0.000 1.085 71 V HN 0.702 nan 8.190 nan 0.000 0.446 72 T N -0.135 114.474 114.554 0.092 0.000 2.927 72 T HA 0.487 4.849 4.350 0.020 0.000 0.281 72 T C -0.876 173.913 174.700 0.149 0.000 0.998 72 T CA -0.182 62.022 62.100 0.173 0.000 1.019 72 T CB 0.691 69.684 68.868 0.208 0.000 1.061 72 T HN 0.775 nan 8.240 nan 0.000 0.518 73 Y N 2.900 123.263 120.300 0.105 0.000 2.620 73 Y HA 0.260 4.820 4.550 0.017 0.000 0.330 73 Y C 1.596 177.491 175.900 -0.009 0.000 1.186 73 Y CA 1.715 59.793 58.100 -0.037 0.000 1.467 73 Y CB -0.047 38.212 38.460 -0.335 0.000 1.262 73 Y HN 0.967 nan 8.280 nan 0.000 0.550 74 S N 1.855 117.194 115.700 -0.602 0.000 3.686 74 S HA -0.331 4.151 4.470 0.020 0.000 0.247 74 S C 1.461 175.927 174.600 -0.222 0.000 1.674 74 S CA 2.669 60.618 58.200 -0.418 0.000 3.746 74 S CB -1.875 61.211 63.200 -0.190 0.000 0.692 74 S HN 1.357 nan 8.310 nan 0.000 0.466 75 V N 0.930 120.740 119.914 -0.173 0.000 2.490 75 V HA 0.222 4.354 4.120 0.020 0.000 0.250 75 V C 2.380 178.378 176.094 -0.160 0.000 1.061 75 V CA 2.588 64.784 62.300 -0.175 0.000 1.064 75 V CB -1.569 30.087 31.823 -0.278 0.000 0.670 75 V HN 0.864 nan 8.190 nan 0.000 0.461 76 G N -0.321 108.385 108.800 -0.158 0.000 2.408 76 G HA2 0.106 4.078 3.960 0.020 0.000 0.213 76 G HA3 0.106 4.078 3.960 0.020 0.000 0.213 76 G C 1.705 176.501 174.900 -0.174 0.000 1.177 76 G CA 0.819 45.851 45.100 -0.113 0.000 0.802 76 G HN 0.779 nan 8.290 nan 0.000 0.533 77 A N 0.628 123.292 122.820 -0.261 0.000 1.902 77 A HA 0.131 4.463 4.320 0.020 0.000 0.217 77 A C 2.410 179.493 177.584 -0.835 0.000 1.181 77 A CA 1.080 52.845 52.037 -0.454 0.000 0.623 77 A CB -0.440 18.292 19.000 -0.446 0.000 0.818 77 A HN 0.329 nan 8.150 nan 0.000 0.443 78 L N 0.413 121.238 121.223 -0.663 0.000 2.083 78 L HA -0.195 4.157 4.340 0.020 0.000 0.209 78 L C 3.044 179.766 176.870 -0.247 0.000 1.083 78 L CA 1.691 56.192 54.840 -0.566 0.000 0.752 78 L CB -0.443 41.476 42.059 -0.234 0.000 0.899 78 L HN 0.636 nan 8.230 nan 0.000 0.433 79 S N -0.232 115.373 115.700 -0.158 0.000 2.387 79 S HA -0.081 4.400 4.470 0.020 0.000 0.226 79 S C 2.154 176.726 174.600 -0.047 0.000 1.026 79 S CA 0.643 58.817 58.200 -0.044 0.000 0.972 79 S CB -0.397 62.790 63.200 -0.021 0.000 0.814 79 S HN 0.329 nan 8.310 nan 0.000 0.477 80 A N 1.197 123.956 122.820 -0.102 0.000 2.024 80 A HA 0.075 4.407 4.320 0.020 0.000 0.220 80 A C 1.806 179.431 177.584 0.069 0.000 1.164 80 A CA 1.136 53.135 52.037 -0.065 0.000 0.643 80 A CB -1.015 17.958 19.000 -0.044 0.000 0.806 80 A HN 0.491 nan 8.150 nan 0.000 0.451 81 F N 0.466 120.400 119.950 -0.027 0.000 2.250 81 F HA -0.141 4.401 4.527 0.025 0.000 0.301 81 F C 2.143 177.947 175.800 0.006 0.000 1.077 81 F CA 0.983 58.974 58.000 -0.016 0.000 1.348 81 F CB -0.819 38.182 39.000 0.001 0.000 1.040 81 F HN 0.322 nan 8.300 nan 0.000 0.509 82 D N 0.092 120.635 120.400 0.238 0.000 2.097 82 D HA -0.137 4.515 4.640 0.020 0.000 0.195 82 D C 2.287 178.661 176.300 0.123 0.000 0.989 82 D CA 1.393 55.582 54.000 0.315 0.000 0.827 82 D CB -0.130 40.860 40.800 0.316 0.000 0.966 82 D HN 0.179 nan 8.370 nan 0.000 0.456 83 A N 0.668 123.310 122.820 -0.296 0.000 1.930 83 A HA -0.114 4.218 4.320 0.020 0.000 0.217 83 A C 2.278 179.692 177.584 -0.284 0.000 1.175 83 A CA 0.775 52.414 52.037 -0.663 0.000 0.627 83 A CB -0.429 17.978 19.000 -0.988 0.000 0.815 83 A HN 0.261 nan 8.150 nan 0.000 0.443 84 I N -0.006 120.479 120.570 -0.142 0.000 2.252 84 I HA -0.150 4.032 4.170 0.020 0.000 0.245 84 I C 2.698 178.679 176.117 -0.226 0.000 1.102 84 I CA 1.383 62.629 61.300 -0.091 0.000 1.385 84 I CB -1.940 36.083 38.000 0.037 0.000 1.064 84 I HN 0.345 nan 8.210 nan 0.000 0.414 85 G N 0.868 109.464 108.800 -0.339 0.000 2.469 85 G HA2 -0.244 3.728 3.960 0.020 0.000 0.219 85 G HA3 -0.244 3.728 3.960 0.020 0.000 0.219 85 G C 1.746 175.801 174.900 -1.409 0.000 1.150 85 G CA 1.003 45.667 45.100 -0.726 0.000 0.763 85 G HN 0.478 nan 8.290 nan 0.000 0.561 86 G N 0.979 108.846 108.800 -1.556 0.000 2.418 86 G HA2 0.053 4.025 3.960 0.020 0.000 0.217 86 G HA3 0.053 4.025 3.960 0.020 0.000 0.217 86 G C 2.046 176.685 174.900 -0.435 0.000 1.158 86 G CA 1.486 45.755 45.100 -1.384 0.000 0.771 86 G HN 0.675 nan 8.290 nan 0.000 0.545 87 A N -0.261 122.426 122.820 -0.222 0.000 1.933 87 A HA -0.009 4.323 4.320 0.020 0.000 0.218 87 A C 2.188 179.730 177.584 -0.070 0.000 1.175 87 A CA 1.611 53.612 52.037 -0.061 0.000 0.628 87 A CB -0.594 18.404 19.000 -0.005 0.000 0.814 87 A HN 0.443 nan 8.150 nan 0.000 0.444 88 Y N 0.518 120.683 120.300 -0.224 0.000 2.145 88 Y HA -0.078 4.491 4.550 0.032 0.000 0.286 88 Y C 2.682 178.506 175.900 -0.127 0.000 1.145 88 Y CA 1.232 59.234 58.100 -0.163 0.000 1.148 88 Y CB -0.479 37.870 38.460 -0.185 0.000 0.981 88 Y HN 0.305 nan 8.280 nan 0.000 0.507 89 A N -0.143 122.706 122.820 0.048 0.000 1.972 89 A HA -0.140 4.192 4.320 0.020 0.000 0.219 89 A C 1.768 179.372 177.584 0.033 0.000 1.169 89 A CA 1.872 53.971 52.037 0.103 0.000 0.635 89 A CB -0.381 18.742 19.000 0.205 0.000 0.810 89 A HN 0.519 nan 8.150 nan 0.000 0.446 90 E N 0.027 120.217 120.200 -0.017 0.000 2.476 90 E HA 0.049 4.411 4.350 0.020 0.000 0.196 90 E C -0.564 176.027 176.600 -0.016 0.000 1.029 90 E CA -0.219 56.178 56.400 -0.005 0.000 0.896 90 E CB -0.149 29.555 29.700 0.006 0.000 1.012 90 E HN 0.591 nan 8.360 nan 0.000 0.475 91 N N 0.790 119.443 118.700 -0.077 0.000 2.756 91 N HA -0.193 4.559 4.740 0.020 0.000 0.248 91 N C -0.752 174.722 175.510 -0.059 0.000 1.062 91 N CA 0.618 53.603 53.050 -0.108 0.000 0.696 91 N CB -1.562 36.876 38.487 -0.082 0.000 0.946 91 N HN 0.220 nan 8.380 nan 0.000 0.548 92 L N 0.318 121.517 121.223 -0.040 0.000 2.341 92 L HA 0.456 4.808 4.340 0.020 0.000 0.278 92 L C -2.127 174.743 176.870 -0.000 0.000 1.005 92 L CA -1.823 53.023 54.840 0.009 0.000 0.818 92 L CB 2.060 44.160 42.059 0.068 0.000 1.259 92 L HN -0.231 nan 8.230 nan 0.000 0.418 93 P HA 0.115 nan 4.420 nan 0.000 0.260 93 P C -0.699 176.627 177.300 0.044 0.000 1.651 93 P CA -0.056 63.048 63.100 0.007 0.000 1.139 93 P CB 0.350 32.051 31.700 0.002 0.000 1.756 94 V N 5.295 125.237 119.914 0.048 0.000 2.394 94 V HA 0.323 4.455 4.120 0.020 0.000 0.282 94 V C 0.583 176.712 176.094 0.059 0.000 1.031 94 V CA -0.595 61.748 62.300 0.072 0.000 0.881 94 V CB 1.566 33.435 31.823 0.076 0.000 0.982 94 V HN 0.294 nan 8.190 nan 0.000 0.451 95 I N 5.866 126.471 120.570 0.059 0.000 2.297 95 I HA 0.298 4.479 4.170 0.020 0.000 0.291 95 I C -0.373 175.775 176.117 0.053 0.000 1.033 95 I CA -0.366 60.959 61.300 0.041 0.000 1.253 95 I CB 1.258 39.266 38.000 0.014 0.000 1.396 95 I HN 0.409 nan 8.210 nan 0.000 0.476 96 L N 8.971 130.235 121.223 0.070 0.000 2.265 96 L HA 0.528 4.880 4.340 0.020 0.000 0.288 96 L C -0.669 176.192 176.870 -0.015 0.000 1.058 96 L CA 0.128 55.017 54.840 0.083 0.000 0.809 96 L CB 0.590 42.766 42.059 0.195 0.000 1.179 96 L HN 0.391 nan 8.230 nan 0.000 0.429 97 I N 4.314 124.867 120.570 -0.029 0.000 2.362 97 I HA 0.401 4.582 4.170 0.020 0.000 0.289 97 I C 0.015 176.094 176.117 -0.063 0.000 0.994 97 I CA 0.003 61.241 61.300 -0.102 0.000 1.158 97 I CB 1.790 39.752 38.000 -0.064 0.000 1.315 97 I HN 0.600 nan 8.210 nan 0.000 0.451 98 S N 3.991 119.615 115.700 -0.126 0.000 2.472 98 S HA 0.762 5.243 4.470 0.020 0.000 0.303 98 S C 0.209 174.822 174.600 0.022 0.000 1.099 98 S CA -0.616 57.581 58.200 -0.006 0.000 1.077 98 S CB 1.069 64.307 63.200 0.063 0.000 1.031 98 S HN 0.779 nan 8.310 nan 0.000 0.487 99 G N 2.117 110.973 108.800 0.093 0.000 2.636 99 G HA2 0.592 4.563 3.960 0.020 0.000 0.246 99 G HA3 0.592 4.563 3.960 0.020 0.000 0.246 99 G C -0.188 174.760 174.900 0.080 0.000 1.216 99 G CA 0.117 45.284 45.100 0.112 0.000 0.854 99 G HN 1.155 nan 8.290 nan 0.000 0.572 100 A N 1.145 123.924 122.820 -0.069 0.000 2.588 100 A HA 0.875 5.207 4.320 0.020 0.000 0.290 100 A C -2.951 174.296 177.584 -0.561 0.000 1.136 100 A CA -1.297 50.489 52.037 -0.417 0.000 0.681 100 A CB 1.113 20.003 19.000 -0.182 0.000 1.282 100 A HN 0.509 nan 8.150 nan 0.000 0.421 101 P HA 0.013 nan 4.420 nan 0.000 0.268 101 P C -0.336 176.849 177.300 -0.192 0.000 1.208 101 P CA -0.250 62.482 63.100 -0.613 0.000 0.777 101 P CB 0.330 31.475 31.700 -0.925 0.000 0.875 102 N N 2.926 121.589 118.700 -0.062 0.000 2.292 102 N HA -0.117 4.635 4.740 0.020 0.000 0.258 102 N C 1.019 176.525 175.510 -0.006 0.000 1.261 102 N CA 0.225 53.277 53.050 0.003 0.000 0.845 102 N CB 0.261 38.761 38.487 0.022 0.000 1.064 102 N HN 0.363 nan 8.380 nan 0.000 0.471 103 N N 3.575 122.326 118.700 0.085 0.000 2.520 103 N HA -0.129 4.623 4.740 0.020 0.000 0.185 103 N C 0.358 175.939 175.510 0.119 0.000 1.068 103 N CA 0.883 54.037 53.050 0.174 0.000 0.911 103 N CB -0.256 38.332 38.487 0.169 0.000 0.961 103 N HN 0.467 nan 8.380 nan 0.000 0.446 104 N N 0.513 119.242 118.700 0.048 0.000 2.494 104 N HA -0.052 4.700 4.740 0.020 0.000 0.182 104 N C 0.006 175.510 175.510 -0.010 0.000 1.076 104 N CA 0.554 53.623 53.050 0.032 0.000 0.908 104 N CB 0.058 38.575 38.487 0.051 0.000 0.967 104 N HN 0.341 nan 8.380 nan 0.000 0.449 105 D N -0.156 120.195 120.400 -0.082 0.000 2.340 105 D HA 0.002 4.653 4.640 0.020 0.000 0.220 105 D C 0.221 176.377 176.300 -0.240 0.000 1.039 105 D CA 0.329 54.252 54.000 -0.129 0.000 0.866 105 D CB 0.169 40.864 40.800 -0.176 0.000 0.913 105 D HN 0.298 nan 8.370 nan 0.000 0.523 106 H N 0.478 119.508 119.070 -0.066 0.000 2.582 106 H HA 0.331 4.898 4.556 0.017 0.000 0.345 106 H C 1.041 176.323 175.328 -0.077 0.000 1.104 106 H CA -0.020 55.999 56.048 -0.049 0.000 1.390 106 H CB 1.327 30.983 29.762 -0.178 0.000 1.461 106 H HN -0.047 nan 8.280 nan 0.000 0.551 107 A N 2.037 124.898 122.820 0.067 0.000 2.745 107 A HA -0.198 4.133 4.320 0.020 0.000 0.296 107 A C 1.223 178.764 177.584 -0.072 0.000 1.500 107 A CA 1.114 53.152 52.037 0.001 0.000 0.766 107 A CB -1.873 17.126 19.000 -0.001 0.000 1.030 107 A HN 0.872 nan 8.150 nan 0.000 0.489 108 A N -1.258 121.470 122.820 -0.154 0.000 2.551 108 A HA 0.598 4.930 4.320 0.020 0.000 0.252 108 A C 2.119 179.513 177.584 -0.315 0.000 1.199 108 A CA 1.293 53.117 52.037 -0.355 0.000 0.972 108 A CB -0.288 18.257 19.000 -0.759 0.000 1.153 108 A HN 2.615 nan 8.150 nan 0.000 0.559 109 G N 0.144 108.878 108.800 -0.110 0.000 2.221 109 G HA2 -0.267 3.705 3.960 0.020 0.000 0.265 109 G HA3 -0.267 3.705 3.960 0.020 0.000 0.265 109 G C -0.156 174.839 174.900 0.158 0.000 1.041 109 G CA 0.605 45.716 45.100 0.019 0.000 0.807 109 G HN 0.822 nan 8.290 nan 0.000 0.502 110 H N -1.069 118.057 119.070 0.093 0.000 2.488 110 H HA 0.468 5.036 4.556 0.020 0.000 0.322 110 H C -0.023 175.415 175.328 0.183 0.000 1.078 110 H CA -1.146 54.964 56.048 0.104 0.000 1.260 110 H CB 1.900 31.702 29.762 0.066 0.000 1.425 110 H HN 0.097 nan 8.280 nan 0.000 0.471 111 V N 6.095 126.168 119.914 0.266 0.000 2.432 111 V HA 0.176 4.308 4.120 0.020 0.000 0.275 111 V C 0.105 176.337 176.094 0.229 0.000 1.043 111 V CA -0.382 62.069 62.300 0.251 0.000 0.925 111 V CB 0.805 32.720 31.823 0.154 0.000 0.985 111 V HN 0.519 nan 8.190 nan 0.000 0.466 112 L N 4.634 126.033 121.223 0.293 0.000 2.333 112 L HA 0.590 4.942 4.340 0.020 0.000 0.269 112 L C 0.356 177.352 176.870 0.211 0.000 1.010 112 L CA -1.000 53.949 54.840 0.181 0.000 0.818 112 L CB 1.658 43.705 42.059 -0.020 0.000 1.306 112 L HN 0.760 nan 8.230 nan 0.000 0.430 113 H N 0.860 119.992 119.070 0.104 0.000 2.852 113 H HA 0.010 4.579 4.556 0.022 0.000 0.362 113 H C -0.068 175.393 175.328 0.221 0.000 1.122 113 H CA 0.235 56.313 56.048 0.051 0.000 1.419 113 H CB 0.464 30.117 29.762 -0.181 0.000 1.401 113 H HN 0.742 nan 8.280 nan 0.000 0.609 114 H N -1.592 117.622 119.070 0.239 0.000 3.641 114 H HA -0.173 4.394 4.556 0.019 0.000 0.193 114 H C 0.332 175.817 175.328 0.263 0.000 1.013 114 H CA 0.911 57.099 56.048 0.232 0.000 1.212 114 H CB -1.722 28.211 29.762 0.284 0.000 1.089 114 H HN 0.925 nan 8.280 nan 0.000 0.339 115 A N 0.008 123.072 122.820 0.406 0.000 2.468 115 A HA 0.697 5.028 4.320 0.020 0.000 0.277 115 A C 1.469 179.202 177.584 0.248 0.000 1.203 115 A CA -0.148 52.161 52.037 0.453 0.000 0.932 115 A CB 0.471 19.881 19.000 0.682 0.000 1.438 115 A HN 0.097 nan 8.150 nan 0.000 0.468 116 L N -0.162 121.137 121.223 0.127 0.000 2.478 116 L HA 0.206 4.557 4.340 0.020 0.000 0.223 116 L C 1.660 178.536 176.870 0.008 0.000 1.140 116 L CA 1.106 55.923 54.840 -0.037 0.000 0.842 116 L CB -0.240 41.663 42.059 -0.262 0.000 0.953 116 L HN 1.192 nan 8.230 nan 0.000 0.452 117 G N -0.320 108.524 108.800 0.072 0.000 2.179 117 G HA2 -0.215 3.756 3.960 0.020 0.000 0.220 117 G HA3 -0.215 3.756 3.960 0.020 0.000 0.220 117 G C 0.328 175.248 174.900 0.032 0.000 0.990 117 G CA -0.202 44.937 45.100 0.065 0.000 0.646 117 G HN 0.300 nan 8.290 nan 0.000 0.517 118 K N -0.496 119.892 120.400 -0.019 0.000 2.419 118 K HA 0.661 4.993 4.320 0.020 0.000 0.246 118 K C 1.425 177.952 176.600 -0.121 0.000 1.037 118 K CA 0.048 56.292 56.287 -0.071 0.000 0.982 118 K CB 0.696 33.121 32.500 -0.124 0.000 1.283 118 K HN 0.206 nan 8.250 nan 0.000 0.500 119 T N -2.304 112.155 114.554 -0.158 0.000 3.129 119 T HA 0.096 4.457 4.350 0.020 0.000 0.267 119 T C -0.403 174.093 174.700 -0.339 0.000 1.018 119 T CA -0.491 61.526 62.100 -0.139 0.000 0.903 119 T CB -0.385 68.488 68.868 0.008 0.000 1.067 119 T HN 0.552 nan 8.240 nan 0.000 0.549 120 D N 0.281 120.356 120.400 -0.541 0.000 2.340 120 D HA 0.344 4.996 4.640 0.020 0.000 0.240 120 D C -0.974 174.872 176.300 -0.757 0.000 1.001 120 D CA -1.321 52.417 54.000 -0.437 0.000 0.888 120 D CB 0.857 41.602 40.800 -0.092 0.000 1.310 120 D HN 0.185 nan 8.370 nan 0.000 0.474 121 Y N -0.532 119.866 120.300 0.164 0.000 2.685 121 Y HA 0.151 4.713 4.550 0.022 0.000 0.257 121 Y C 0.781 176.793 175.900 0.186 0.000 1.053 121 Y CA -0.613 57.586 58.100 0.165 0.000 1.106 121 Y CB 0.192 38.681 38.460 0.048 0.000 1.193 121 Y HN 0.612 nan 8.280 nan 0.000 0.602 122 H N -2.280 116.942 119.070 0.253 0.000 2.652 122 H HA 0.031 4.584 4.556 -0.005 0.000 0.274 122 H C 1.313 176.723 175.328 0.137 0.000 1.021 122 H CA 0.145 56.315 56.048 0.202 0.000 1.187 122 H CB -0.438 29.427 29.762 0.172 0.000 1.505 122 H HN 0.565 nan 8.280 nan 0.000 0.530 123 Y N 1.467 121.729 120.300 -0.063 0.000 2.274 123 Y HA -0.150 4.402 4.550 0.002 0.000 0.290 123 Y C 2.518 178.462 175.900 0.074 0.000 1.145 123 Y CA 1.367 59.456 58.100 -0.018 0.000 1.203 123 Y CB -0.509 37.905 38.460 -0.076 0.000 0.984 123 Y HN 0.194 nan 8.280 nan 0.000 0.533 124 Q N 0.506 120.068 119.800 -0.397 0.000 2.079 124 Q HA -0.153 4.199 4.340 0.020 0.000 0.200 124 Q C 2.223 178.190 176.000 -0.056 0.000 0.974 124 Q CA 1.552 57.247 55.803 -0.180 0.000 0.840 124 Q CB -0.193 28.311 28.738 -0.390 0.000 0.898 124 Q HN 0.594 nan 8.270 nan 0.000 0.430 125 L N 1.107 122.326 121.223 -0.007 0.000 2.046 125 L HA -0.176 4.175 4.340 0.020 0.000 0.208 125 L C 1.981 178.794 176.870 -0.095 0.000 1.077 125 L CA 1.849 56.651 54.840 -0.063 0.000 0.747 125 L CB -0.369 41.785 42.059 0.159 0.000 0.896 125 L HN 0.176 nan 8.230 nan 0.000 0.432 126 E N -0.504 119.715 120.200 0.031 0.000 2.106 126 E HA -0.211 4.150 4.350 0.020 0.000 0.192 126 E C 2.212 178.785 176.600 -0.044 0.000 0.984 126 E CA 1.696 58.116 56.400 0.034 0.000 0.806 126 E CB -0.362 29.424 29.700 0.144 0.000 0.750 126 E HN 0.595 nan 8.360 nan 0.000 0.458 127 M N 0.273 119.853 119.600 -0.034 0.000 2.086 127 M HA -0.122 4.369 4.480 0.020 0.000 0.261 127 M C 2.375 178.440 176.300 -0.391 0.000 1.067 127 M CA 1.647 56.889 55.300 -0.096 0.000 1.116 127 M CB -0.311 32.359 32.600 0.116 0.000 1.348 127 M HN 0.053 nan 8.290 nan 0.000 0.407 128 A N 0.368 122.833 122.820 -0.592 0.000 1.972 128 A HA -0.172 4.160 4.320 0.020 0.000 0.219 128 A C 2.032 179.319 177.584 -0.496 0.000 1.169 128 A CA 1.603 53.106 52.037 -0.890 0.000 0.635 128 A CB -0.572 17.707 19.000 -1.201 0.000 0.810 128 A HN 0.441 nan 8.150 nan 0.000 0.446 129 K N 0.068 120.281 120.400 -0.311 0.000 2.281 129 K HA -0.109 4.223 4.320 0.020 0.000 0.203 129 K C 1.242 177.730 176.600 -0.188 0.000 1.046 129 K CA 1.192 57.372 56.287 -0.178 0.000 0.938 129 K CB -0.187 32.254 32.500 -0.098 0.000 0.737 129 K HN 0.486 nan 8.250 nan 0.000 0.458 130 N N 1.045 119.605 118.700 -0.233 0.000 2.457 130 N HA -0.060 4.692 4.740 0.020 0.000 0.180 130 N C 1.361 176.683 175.510 -0.313 0.000 1.050 130 N CA 1.026 53.944 53.050 -0.220 0.000 0.906 130 N CB 0.298 38.680 38.487 -0.174 0.000 0.968 130 N HN 0.393 nan 8.380 nan 0.000 0.445 131 I N -2.643 117.705 120.570 -0.369 0.000 3.994 131 I HA 0.258 4.439 4.170 0.020 0.000 0.323 131 I C -0.330 175.595 176.117 -0.320 0.000 1.501 131 I CA -0.474 60.560 61.300 -0.444 0.000 1.112 131 I CB 0.593 38.374 38.000 -0.365 0.000 1.254 131 I HN -0.241 nan 8.210 nan 0.000 0.495 132 T N -2.811 111.633 114.554 -0.184 0.000 2.901 132 T HA 0.751 5.113 4.350 0.020 0.000 0.293 132 T C 0.627 175.430 174.700 0.172 0.000 1.084 132 T CA -0.095 62.045 62.100 0.068 0.000 1.008 132 T CB 2.422 71.304 68.868 0.023 0.000 1.170 132 T HN 0.022 nan 8.240 nan 0.000 0.509 133 A N 0.333 123.275 122.820 0.204 0.000 2.132 133 A HA 0.747 5.078 4.320 0.020 0.000 0.213 133 A C 1.089 178.714 177.584 0.068 0.000 1.154 133 A CA 0.574 52.696 52.037 0.141 0.000 0.753 133 A CB -0.565 18.467 19.000 0.054 0.000 0.826 133 A HN 1.629 nan 8.150 nan 0.000 0.469 134 A N -1.539 121.318 122.820 0.061 0.000 2.594 134 A HA 0.716 5.047 4.320 0.020 0.000 0.296 134 A C -0.836 176.815 177.584 0.112 0.000 1.061 134 A CA 0.161 52.243 52.037 0.075 0.000 0.689 134 A CB 0.633 19.621 19.000 -0.020 0.000 1.280 134 A HN 1.619 nan 8.150 nan 0.000 0.406 135 A N 1.734 124.643 122.820 0.147 0.000 2.456 135 A HA 0.748 5.080 4.320 0.020 0.000 0.288 135 A C -1.286 176.420 177.584 0.203 0.000 1.042 135 A CA -0.371 51.801 52.037 0.225 0.000 0.738 135 A CB 1.204 20.284 19.000 0.135 0.000 1.266 135 A HN 0.636 nan 8.150 nan 0.000 0.407 136 E N 0.851 121.171 120.200 0.199 0.000 2.272 136 E HA 0.644 5.005 4.350 0.020 0.000 0.269 136 E C -0.695 175.906 176.600 0.002 0.000 0.877 136 E CA -0.579 55.866 56.400 0.076 0.000 0.755 136 E CB 2.422 32.143 29.700 0.036 0.000 1.192 136 E HN 0.888 nan 8.360 nan 0.000 0.422 137 A N 3.468 126.231 122.820 -0.096 0.000 2.292 137 A HA 0.672 5.004 4.320 0.020 0.000 0.319 137 A C -0.214 177.056 177.584 -0.524 0.000 1.206 137 A CA -0.596 51.245 52.037 -0.328 0.000 0.835 137 A CB 0.296 19.030 19.000 -0.443 0.000 1.164 137 A HN 0.557 nan 8.150 nan 0.000 0.505 138 I N 2.736 123.013 120.570 -0.489 0.000 2.328 138 I HA 0.252 4.434 4.170 0.020 0.000 0.287 138 I C -0.485 175.420 176.117 -0.353 0.000 1.012 138 I CA -0.113 60.973 61.300 -0.356 0.000 1.195 138 I CB 0.987 38.871 38.000 -0.193 0.000 1.350 138 I HN 0.798 nan 8.210 nan 0.000 0.464 139 Y N 3.073 123.339 120.300 -0.056 0.000 2.498 139 Y HA 0.112 4.670 4.550 0.013 0.000 0.259 139 Y C 1.349 177.228 175.900 -0.036 0.000 1.086 139 Y CA -0.279 57.787 58.100 -0.057 0.000 1.287 139 Y CB 0.421 38.811 38.460 -0.116 0.000 1.146 139 Y HN 0.515 nan 8.280 nan 0.000 0.523 140 T N -3.800 110.804 114.554 0.082 0.000 2.900 140 T HA 0.357 4.719 4.350 0.020 0.000 0.295 140 T C -2.452 172.244 174.700 -0.008 0.000 1.044 140 T CA -2.387 59.736 62.100 0.040 0.000 0.995 140 T CB 2.699 71.587 68.868 0.034 0.000 1.072 140 T HN -0.353 nan 8.240 nan 0.000 0.473 141 P HA -0.020 nan 4.420 nan 0.000 0.217 141 P C 1.087 178.350 177.300 -0.062 0.000 1.150 141 P CA 1.009 64.088 63.100 -0.035 0.000 0.832 141 P CB 0.105 31.797 31.700 -0.014 0.000 0.787 142 E N -0.057 120.116 120.200 -0.045 0.000 2.153 142 E HA -0.176 4.186 4.350 0.020 0.000 0.194 142 E C 1.727 178.278 176.600 -0.081 0.000 0.988 142 E CA 1.064 57.430 56.400 -0.056 0.000 0.811 142 E CB -0.673 29.007 29.700 -0.033 0.000 0.746 142 E HN 0.460 nan 8.360 nan 0.000 0.466 143 E N -0.225 119.929 120.200 -0.076 0.000 2.435 143 E HA 0.063 4.425 4.350 0.020 0.000 0.195 143 E C 1.806 178.327 176.600 -0.130 0.000 1.029 143 E CA 0.399 56.746 56.400 -0.088 0.000 0.865 143 E CB 0.127 29.788 29.700 -0.064 0.000 0.833 143 E HN 0.260 nan 8.360 nan 0.000 0.510 144 A N 2.233 124.955 122.820 -0.164 0.000 1.858 144 A HA -0.089 4.242 4.320 0.020 0.000 0.216 144 A C -0.320 177.066 177.584 -0.330 0.000 1.190 144 A CA 1.037 52.945 52.037 -0.215 0.000 0.617 144 A CB -1.352 17.524 19.000 -0.207 0.000 0.827 144 A HN 0.107 nan 8.150 nan 0.000 0.443 145 P HA -0.153 nan 4.420 nan 0.000 0.215 145 P C 1.752 178.901 177.300 -0.251 0.000 1.153 145 P CA 2.090 64.749 63.100 -0.735 0.000 0.853 145 P CB -0.131 31.178 31.700 -0.651 0.000 0.788 146 A N -0.394 122.333 122.820 -0.154 0.000 1.902 146 A HA -0.216 4.116 4.320 0.020 0.000 0.217 146 A C 2.111 179.684 177.584 -0.019 0.000 1.181 146 A CA 1.806 53.807 52.037 -0.060 0.000 0.623 146 A CB -1.008 17.953 19.000 -0.065 0.000 0.818 146 A HN 0.142 nan 8.150 nan 0.000 0.443 147 K N -0.572 119.797 120.400 -0.051 0.000 2.062 147 K HA 0.086 4.417 4.320 0.020 0.000 0.205 147 K C 1.780 178.396 176.600 0.027 0.000 1.051 147 K CA 1.178 57.461 56.287 -0.005 0.000 0.941 147 K CB -0.267 32.200 32.500 -0.056 0.000 0.719 147 K HN 0.509 nan 8.250 nan 0.000 0.440 148 I N 1.532 122.094 120.570 -0.014 0.000 2.142 148 I HA -0.298 3.883 4.170 0.020 0.000 0.240 148 I C 1.638 177.790 176.117 0.059 0.000 1.078 148 I CA 1.276 62.593 61.300 0.028 0.000 1.343 148 I CB -0.301 37.746 38.000 0.078 0.000 1.046 148 I HN 0.135 nan 8.210 nan 0.000 0.405 149 D N -0.281 120.174 120.400 0.093 0.000 2.123 149 D HA -0.250 4.402 4.640 0.020 0.000 0.196 149 D C 1.980 178.302 176.300 0.036 0.000 0.992 149 D CA 1.565 55.605 54.000 0.068 0.000 0.833 149 D CB -0.487 40.365 40.800 0.086 0.000 0.954 149 D HN 0.433 nan 8.370 nan 0.000 0.455 150 H N 0.708 119.766 119.070 -0.021 0.000 2.290 150 H HA -0.116 4.450 4.556 0.016 0.000 0.298 150 H C 2.029 177.341 175.328 -0.026 0.000 1.087 150 H CA 2.672 58.705 56.048 -0.025 0.000 1.291 150 H CB -0.312 29.436 29.762 -0.024 0.000 1.369 150 H HN 0.064 nan 8.280 nan 0.000 0.492 151 V N -1.009 118.828 119.914 -0.127 0.000 2.427 151 V HA -0.131 4.000 4.120 0.020 0.000 0.248 151 V C 2.426 178.426 176.094 -0.157 0.000 1.051 151 V CA 1.909 64.105 62.300 -0.174 0.000 1.048 151 V CB -0.775 31.025 31.823 -0.038 0.000 0.666 151 V HN 0.466 nan 8.190 nan 0.000 0.456 152 I N -0.101 120.399 120.570 -0.116 0.000 2.202 152 I HA -0.159 4.023 4.170 0.020 0.000 0.242 152 I C 2.883 178.893 176.117 -0.178 0.000 1.091 152 I CA 1.822 63.046 61.300 -0.127 0.000 1.368 152 I CB -0.420 37.514 38.000 -0.110 0.000 1.058 152 I HN 0.253 nan 8.210 nan 0.000 0.410 153 K N 0.250 120.542 120.400 -0.181 0.000 2.063 153 K HA -0.163 4.169 4.320 0.020 0.000 0.208 153 K C 2.109 178.601 176.600 -0.179 0.000 1.048 153 K CA 1.948 58.124 56.287 -0.186 0.000 0.928 153 K CB -0.261 32.161 32.500 -0.131 0.000 0.713 153 K HN 0.320 nan 8.250 nan 0.000 0.442 154 T N 0.949 115.366 114.554 -0.228 0.000 2.708 154 T HA -0.140 4.222 4.350 0.020 0.000 0.266 154 T C 1.946 176.563 174.700 -0.139 0.000 1.037 154 T CA 1.345 63.322 62.100 -0.206 0.000 1.146 154 T CB -0.239 68.440 68.868 -0.316 0.000 0.865 154 T HN 0.326 nan 8.240 nan 0.000 0.435 155 A N 1.342 124.083 122.820 -0.132 0.000 1.883 155 A HA -0.031 4.301 4.320 0.020 0.000 0.217 155 A C 2.303 179.835 177.584 -0.087 0.000 1.186 155 A CA 1.340 53.321 52.037 -0.092 0.000 0.624 155 A CB -0.889 18.068 19.000 -0.071 0.000 0.822 155 A HN 0.485 nan 8.150 nan 0.000 0.444 156 L N -1.423 119.733 121.223 -0.112 0.000 2.093 156 L HA -0.118 4.233 4.340 0.020 0.000 0.208 156 L C 2.803 179.640 176.870 -0.056 0.000 1.085 156 L CA 1.587 56.371 54.840 -0.093 0.000 0.755 156 L CB -0.431 41.508 42.059 -0.200 0.000 0.904 156 L HN 0.469 nan 8.230 nan 0.000 0.435 157 R N 0.108 120.567 120.500 -0.068 0.000 2.062 157 R HA -0.101 4.251 4.340 0.020 0.000 0.226 157 R C 1.973 178.254 176.300 -0.032 0.000 1.125 157 R CA 1.009 57.088 56.100 -0.034 0.000 0.966 157 R CB 0.149 30.431 30.300 -0.031 0.000 0.861 157 R HN 0.234 nan 8.270 nan 0.000 0.433 158 E N 0.870 121.036 120.200 -0.057 0.000 2.371 158 E HA -0.037 4.325 4.350 0.020 0.000 0.194 158 E C -0.090 176.451 176.600 -0.097 0.000 1.012 158 E CA 0.239 56.597 56.400 -0.070 0.000 0.860 158 E CB 0.284 29.934 29.700 -0.083 0.000 0.811 158 E HN 0.112 nan 8.360 nan 0.000 0.502 159 K N 1.177 121.526 120.400 -0.085 0.000 3.419 159 K HA -0.147 4.185 4.320 0.020 0.000 0.272 159 K C -0.325 176.186 176.600 -0.149 0.000 0.973 159 K CA 0.705 56.938 56.287 -0.089 0.000 0.749 159 K CB -1.203 31.251 32.500 -0.076 0.000 1.403 159 K HN 0.085 nan 8.250 nan 0.000 0.456 160 K N -0.544 119.765 120.400 -0.152 0.000 2.512 160 K HA 0.504 4.836 4.320 0.020 0.000 0.263 160 K C -2.590 173.960 176.600 -0.083 0.000 0.966 160 K CA -1.879 54.277 56.287 -0.218 0.000 0.851 160 K CB 2.380 34.677 32.500 -0.339 0.000 1.395 160 K HN -0.119 nan 8.250 nan 0.000 0.440 161 P HA 0.261 nan 4.420 nan 0.000 0.276 161 P C -0.414 176.924 177.300 0.062 0.000 1.252 161 P CA -0.454 62.667 63.100 0.035 0.000 0.802 161 P CB 0.941 32.675 31.700 0.057 0.000 1.035 162 V N -1.486 118.466 119.914 0.063 0.000 3.160 162 V HA 0.634 4.766 4.120 0.020 0.000 0.310 162 V C -1.575 174.605 176.094 0.143 0.000 1.181 162 V CA -1.114 61.234 62.300 0.081 0.000 1.047 162 V CB 2.061 33.897 31.823 0.021 0.000 1.068 162 V HN 0.575 nan 8.190 nan 0.000 0.441 163 Y N 1.530 121.838 120.300 0.014 0.000 2.425 163 Y HA 0.843 5.417 4.550 0.038 0.000 0.344 163 Y C -1.357 174.560 175.900 0.028 0.000 0.969 163 Y CA -0.977 57.145 58.100 0.037 0.000 1.052 163 Y CB 1.913 40.395 38.460 0.037 0.000 1.215 163 Y HN 0.848 nan 8.280 nan 0.000 0.451 164 L N 6.312 127.187 121.223 -0.579 0.000 2.410 164 L HA 0.472 4.824 4.340 0.020 0.000 0.270 164 L C -1.269 175.143 176.870 -0.764 0.000 0.983 164 L CA -0.815 53.723 54.840 -0.503 0.000 0.822 164 L CB 2.349 44.265 42.059 -0.237 0.000 1.285 164 L HN 0.753 nan 8.230 nan 0.000 0.409 165 E N 3.958 123.834 120.200 -0.540 0.000 2.212 165 E HA 0.711 5.073 4.350 0.020 0.000 0.268 165 E C -1.288 175.196 176.600 -0.193 0.000 0.902 165 E CA -0.804 55.412 56.400 -0.307 0.000 0.779 165 E CB 2.751 32.402 29.700 -0.082 0.000 1.172 165 E HN 0.437 nan 8.360 nan 0.000 0.409 166 I N 1.980 122.482 120.570 -0.114 0.000 2.439 166 I HA 0.372 4.554 4.170 0.020 0.000 0.285 166 I C -0.127 175.975 176.117 -0.025 0.000 1.021 166 I CA -1.140 60.111 61.300 -0.081 0.000 1.091 166 I CB 1.891 39.857 38.000 -0.056 0.000 1.242 166 I HN 0.765 nan 8.210 nan 0.000 0.439 167 A N 4.460 127.283 122.820 0.005 0.000 2.567 167 A HA -0.002 4.330 4.320 0.020 0.000 0.240 167 A C 1.481 179.097 177.584 0.053 0.000 1.053 167 A CA 0.043 52.117 52.037 0.061 0.000 0.755 167 A CB -0.010 19.079 19.000 0.149 0.000 0.978 167 A HN 1.123 nan 8.150 nan 0.000 0.507 168 C N 2.015 121.356 119.300 0.069 0.000 2.411 168 C HA -0.107 4.365 4.460 0.020 0.000 0.279 168 C C 1.795 176.829 174.990 0.074 0.000 1.288 168 C CA 0.925 60.003 59.018 0.100 0.000 1.764 168 C CB -1.338 26.514 27.740 0.186 0.000 1.974 168 C HN 0.908 nan 8.230 nan 0.000 0.498 169 N N 2.453 121.192 118.700 0.065 0.000 2.383 169 N HA 0.013 4.765 4.740 0.020 0.000 0.192 169 N C 1.127 176.662 175.510 0.043 0.000 1.141 169 N CA 0.945 54.026 53.050 0.051 0.000 0.851 169 N CB -0.744 37.772 38.487 0.047 0.000 0.976 169 N HN 0.869 nan 8.380 nan 0.000 0.465 170 I N -4.869 115.726 120.570 0.042 0.000 4.082 170 I HA 0.474 4.656 4.170 0.020 0.000 0.337 170 I C 1.696 177.828 176.117 0.025 0.000 1.352 170 I CA -0.370 60.949 61.300 0.031 0.000 1.097 170 I CB 0.215 38.233 38.000 0.029 0.000 1.048 170 I HN -0.055 nan 8.210 nan 0.000 0.393 171 A N 1.376 124.214 122.820 0.030 0.000 1.940 171 A HA -0.128 4.204 4.320 0.020 0.000 0.219 171 A C 2.234 179.837 177.584 0.032 0.000 1.176 171 A CA 2.233 54.288 52.037 0.029 0.000 0.631 171 A CB -0.653 18.369 19.000 0.036 0.000 0.814 171 A HN 0.503 nan 8.150 nan 0.000 0.446 172 S N -0.710 115.008 115.700 0.030 0.000 2.577 172 S HA 0.337 4.818 4.470 0.020 0.000 0.219 172 S C 0.466 175.082 174.600 0.027 0.000 0.962 172 S CA -0.248 57.969 58.200 0.028 0.000 0.921 172 S CB -0.186 63.027 63.200 0.023 0.000 0.789 172 S HN 0.506 nan 8.310 nan 0.000 0.497 173 M N 2.615 122.231 119.600 0.027 0.000 2.250 173 M HA 0.301 4.793 4.480 0.020 0.000 0.344 173 M C -2.588 173.731 176.300 0.031 0.000 1.150 173 M CA -2.105 53.210 55.300 0.024 0.000 1.147 173 M CB 0.242 32.853 32.600 0.019 0.000 1.498 173 M HN -0.194 nan 8.290 nan 0.000 0.461 174 P HA 0.095 nan 4.420 nan 0.000 0.268 174 P C -1.031 176.292 177.300 0.039 0.000 1.205 174 P CA -0.424 62.704 63.100 0.046 0.000 0.771 174 P CB 0.377 32.099 31.700 0.037 0.000 0.858 175 C N 0.060 119.399 119.300 0.064 0.000 3.335 175 C HA 0.887 5.359 4.460 0.020 0.000 0.356 175 C C 0.158 175.191 174.990 0.072 0.000 1.570 175 C CA -1.078 57.953 59.018 0.021 0.000 1.271 175 C CB 0.992 28.693 27.740 -0.064 0.000 1.873 175 C HN 0.644 nan 8.230 nan 0.000 0.439 176 A N 0.566 123.400 122.820 0.023 0.000 2.429 176 A HA 0.620 4.951 4.320 0.020 0.000 0.242 176 A C 0.548 178.239 177.584 0.178 0.000 1.088 176 A CA 0.496 52.579 52.037 0.077 0.000 0.784 176 A CB -0.480 18.541 19.000 0.034 0.000 1.038 176 A HN 2.366 nan 8.150 nan 0.000 0.501 177 A N 1.073 123.960 122.820 0.112 0.000 2.293 177 A HA 0.689 5.021 4.320 0.020 0.000 0.302 177 A C -2.456 175.031 177.584 -0.160 0.000 1.119 177 A CA -1.556 50.396 52.037 -0.140 0.000 0.823 177 A CB -0.263 18.711 19.000 -0.043 0.000 1.097 177 A HN 0.634 nan 8.150 nan 0.000 0.491 178 P HA 0.349 nan 4.420 nan 0.000 0.279 178 P C 0.511 177.649 177.300 -0.269 0.000 1.239 178 P CA 0.101 62.877 63.100 -0.540 0.000 0.789 178 P CB 0.968 32.108 31.700 -0.934 0.000 0.933 179 G N 3.155 111.871 108.800 -0.139 0.000 2.489 179 G HA2 0.369 4.340 3.960 0.020 0.000 0.271 179 G HA3 0.369 4.340 3.960 0.020 0.000 0.271 179 G C -2.355 172.495 174.900 -0.084 0.000 1.427 179 G CA -1.132 43.919 45.100 -0.081 0.000 1.057 179 G HN 0.336 nan 8.290 nan 0.000 0.532 180 P HA 0.235 nan 4.420 nan 0.000 0.269 180 P C 0.603 177.896 177.300 -0.010 0.000 1.209 180 P CA 0.391 63.478 63.100 -0.023 0.000 0.776 180 P CB 1.038 32.735 31.700 -0.004 0.000 0.876 181 A N 2.594 125.423 122.820 0.014 0.000 1.972 181 A HA -0.185 4.146 4.320 0.020 0.000 0.219 181 A C 2.120 179.799 177.584 0.159 0.000 1.169 181 A CA 2.074 54.155 52.037 0.072 0.000 0.635 181 A CB -1.655 17.412 19.000 0.112 0.000 0.810 181 A HN 0.622 nan 8.150 nan 0.000 0.446 182 S N 0.355 116.128 115.700 0.122 0.000 2.420 182 S HA -0.083 4.399 4.470 0.020 0.000 0.237 182 S C 1.972 176.653 174.600 0.135 0.000 1.023 182 S CA 1.327 59.616 58.200 0.147 0.000 0.991 182 S CB -0.716 62.522 63.200 0.064 0.000 0.792 182 S HN 0.951 nan 8.310 nan 0.000 0.488 183 A N 1.786 124.644 122.820 0.063 0.000 2.019 183 A HA 0.179 4.511 4.320 0.020 0.000 0.219 183 A C 2.209 179.785 177.584 -0.014 0.000 1.164 183 A CA 1.184 53.235 52.037 0.024 0.000 0.644 183 A CB -0.729 18.272 19.000 0.001 0.000 0.805 183 A HN 0.578 nan 8.150 nan 0.000 0.449 184 L N -2.452 118.730 121.223 -0.068 0.000 2.313 184 L HA -0.009 4.343 4.340 0.020 0.000 0.214 184 L C 1.564 178.184 176.870 -0.416 0.000 1.119 184 L CA 0.711 55.383 54.840 -0.281 0.000 0.809 184 L CB -0.272 41.518 42.059 -0.447 0.000 0.933 184 L HN 0.389 nan 8.230 nan 0.000 0.449 185 F N -1.183 118.749 119.950 -0.029 0.000 2.695 185 F HA 0.137 4.677 4.527 0.021 0.000 0.303 185 F C 1.036 176.818 175.800 -0.031 0.000 1.091 185 F CA -0.778 57.202 58.000 -0.034 0.000 1.300 185 F CB -0.280 38.697 39.000 -0.038 0.000 1.071 185 F HN -0.030 nan 8.300 nan 0.000 0.578 186 N N 1.809 120.571 118.700 0.102 0.000 2.411 186 N HA 0.020 4.772 4.740 0.020 0.000 0.265 186 N C -0.890 174.647 175.510 0.044 0.000 1.266 186 N CA 0.632 53.720 53.050 0.064 0.000 0.889 186 N CB 0.130 38.641 38.487 0.040 0.000 1.069 186 N HN 0.058 nan 8.380 nan 0.000 0.476 187 D N 1.205 121.634 120.400 0.048 0.000 2.570 187 D HA 0.236 4.888 4.640 0.020 0.000 0.244 187 D C -0.981 175.367 176.300 0.079 0.000 1.178 187 D CA -0.549 53.484 54.000 0.055 0.000 0.881 187 D CB 1.134 41.961 40.800 0.044 0.000 1.453 187 D HN 0.442 nan 8.370 nan 0.000 0.447 188 E N 0.337 120.606 120.200 0.116 0.000 2.437 188 E HA 0.405 4.767 4.350 0.020 0.000 0.263 188 E C -0.349 176.388 176.600 0.229 0.000 1.030 188 E CA -0.144 56.336 56.400 0.133 0.000 0.934 188 E CB 0.677 30.438 29.700 0.101 0.000 0.943 188 E HN 0.402 nan 8.360 nan 0.000 0.444 189 A N 2.596 125.506 122.820 0.150 0.000 2.257 189 A HA 0.305 4.636 4.320 0.020 0.000 0.289 189 A C 0.052 177.729 177.584 0.155 0.000 1.095 189 A CA -0.602 51.538 52.037 0.173 0.000 0.836 189 A CB 0.772 19.824 19.000 0.087 0.000 1.111 189 A HN 0.543 nan 8.150 nan 0.000 0.497 190 S N 0.268 116.074 115.700 0.178 0.000 2.568 190 S HA 0.134 4.616 4.470 0.020 0.000 0.282 190 S C 0.019 174.626 174.600 0.012 0.000 1.338 190 S CA -0.034 58.185 58.200 0.032 0.000 1.045 190 S CB 0.336 63.572 63.200 0.060 0.000 0.873 190 S HN 0.736 nan 8.310 nan 0.000 0.516 191 D N 1.107 121.497 120.400 -0.018 0.000 2.382 191 D HA 0.061 4.713 4.640 0.020 0.000 0.259 191 D C 1.041 177.345 176.300 0.006 0.000 1.224 191 D CA 0.039 54.039 54.000 0.000 0.000 0.894 191 D CB 0.663 41.465 40.800 0.002 0.000 1.127 191 D HN 0.534 nan 8.370 nan 0.000 0.487 192 E N 3.719 123.925 120.200 0.011 0.000 2.058 192 E HA -0.226 4.136 4.350 0.020 0.000 0.194 192 E C 1.799 178.400 176.600 0.003 0.000 0.997 192 E CA 1.889 58.293 56.400 0.007 0.000 0.801 192 E CB -0.295 29.411 29.700 0.009 0.000 0.746 192 E HN 0.578 nan 8.360 nan 0.000 0.450 193 A N -0.258 122.569 122.820 0.012 0.000 1.933 193 A HA -0.171 4.161 4.320 0.020 0.000 0.218 193 A C 2.423 180.019 177.584 0.019 0.000 1.175 193 A CA 1.990 54.038 52.037 0.019 0.000 0.628 193 A CB -0.669 18.350 19.000 0.032 0.000 0.814 193 A HN 0.300 nan 8.150 nan 0.000 0.444 194 S N -0.611 115.109 115.700 0.032 0.000 2.371 194 S HA -0.088 4.394 4.470 0.020 0.000 0.224 194 S C 1.849 176.383 174.600 -0.110 0.000 1.029 194 S CA 1.218 59.448 58.200 0.050 0.000 0.978 194 S CB -0.397 62.868 63.200 0.108 0.000 0.833 194 S HN 0.508 nan 8.310 nan 0.000 0.466 195 L N 2.986 124.171 121.223 -0.064 0.000 1.994 195 L HA -0.077 4.275 4.340 0.020 0.000 0.208 195 L C 1.678 178.491 176.870 -0.095 0.000 1.071 195 L CA 1.813 56.615 54.840 -0.063 0.000 0.745 195 L CB -1.016 41.037 42.059 -0.010 0.000 0.892 195 L HN 0.120 nan 8.230 nan 0.000 0.431 196 N N 0.237 118.892 118.700 -0.075 0.000 2.120 196 N HA -0.132 4.619 4.740 0.020 0.000 0.188 196 N C 1.824 177.262 175.510 -0.119 0.000 1.024 196 N CA 1.637 54.644 53.050 -0.072 0.000 0.852 196 N CB -0.537 37.928 38.487 -0.036 0.000 1.003 196 N HN 0.556 nan 8.380 nan 0.000 0.424 197 A N 0.908 123.628 122.820 -0.167 0.000 1.898 197 A HA 0.057 4.388 4.320 0.020 0.000 0.216 197 A C 2.359 179.606 177.584 -0.561 0.000 1.181 197 A CA 1.856 53.758 52.037 -0.225 0.000 0.620 197 A CB -0.812 18.157 19.000 -0.051 0.000 0.819 197 A HN 0.310 nan 8.150 nan 0.000 0.442 198 A N -0.593 121.659 122.820 -0.947 0.000 1.933 198 A HA 0.006 4.338 4.320 0.020 0.000 0.218 198 A C 2.229 179.684 177.584 -0.216 0.000 1.175 198 A CA 1.798 53.254 52.037 -0.968 0.000 0.628 198 A CB -0.856 17.677 19.000 -0.777 0.000 0.814 198 A HN 0.370 nan 8.150 nan 0.000 0.444 199 V N -0.096 119.758 119.914 -0.101 0.000 2.307 199 V HA -0.252 3.880 4.120 0.020 0.000 0.245 199 V C 2.522 178.592 176.094 -0.040 0.000 1.045 199 V CA 2.247 64.517 62.300 -0.050 0.000 1.024 199 V CB -0.674 31.089 31.823 -0.099 0.000 0.651 199 V HN 0.781 nan 8.190 nan 0.000 0.449 200 E N -0.070 120.097 120.200 -0.055 0.000 2.085 200 E HA -0.251 4.110 4.350 0.020 0.000 0.194 200 E C 2.192 178.810 176.600 0.030 0.000 0.994 200 E CA 1.355 57.749 56.400 -0.010 0.000 0.801 200 E CB -0.011 29.683 29.700 -0.010 0.000 0.743 200 E HN 0.551 nan 8.360 nan 0.000 0.453 201 E N -0.128 120.087 120.200 0.025 0.000 2.150 201 E HA -0.117 4.244 4.350 0.020 0.000 0.193 201 E C 2.118 178.803 176.600 0.142 0.000 0.985 201 E CA 1.260 57.723 56.400 0.106 0.000 0.814 201 E CB -0.222 29.580 29.700 0.170 0.000 0.752 201 E HN 0.308 nan 8.360 nan 0.000 0.466 202 T N 1.861 116.482 114.554 0.113 0.000 2.737 202 T HA -0.046 4.316 4.350 0.020 0.000 0.265 202 T C 2.155 176.962 174.700 0.180 0.000 1.038 202 T CA 0.637 62.835 62.100 0.163 0.000 1.144 202 T CB -0.184 68.774 68.868 0.149 0.000 0.866 202 T HN 0.091 nan 8.240 nan 0.000 0.434 203 L N 0.471 121.760 121.223 0.109 0.000 2.042 203 L HA -0.132 4.220 4.340 0.020 0.000 0.210 203 L C 2.631 179.563 176.870 0.104 0.000 1.076 203 L CA 1.468 56.363 54.840 0.093 0.000 0.749 203 L CB -0.498 41.592 42.059 0.052 0.000 0.893 203 L HN 0.231 nan 8.230 nan 0.000 0.432 204 K N -0.596 119.874 120.400 0.116 0.000 2.057 204 K HA -0.200 4.132 4.320 0.020 0.000 0.207 204 K C 2.031 178.716 176.600 0.143 0.000 1.049 204 K CA 1.463 57.817 56.287 0.112 0.000 0.931 204 K CB -0.258 32.311 32.500 0.115 0.000 0.714 204 K HN 0.066 nan 8.250 nan 0.000 0.440 205 F N 1.808 121.789 119.950 0.051 0.000 2.134 205 F HA -0.101 4.438 4.527 0.020 0.000 0.299 205 F C 1.709 177.536 175.800 0.045 0.000 1.097 205 F CA 1.224 59.254 58.000 0.051 0.000 1.264 205 F CB 0.041 39.080 39.000 0.065 0.000 1.001 205 F HN -0.040 nan 8.300 nan 0.000 0.479 206 I N -2.202 118.440 120.570 0.119 0.000 3.875 206 I HA 0.366 4.547 4.170 0.020 0.000 0.329 206 I C 1.866 177.980 176.117 -0.006 0.000 1.295 206 I CA 0.609 61.925 61.300 0.026 0.000 1.129 206 I CB -0.771 37.310 38.000 0.135 0.000 1.008 206 I HN 0.035 nan 8.210 nan 0.000 0.413 207 A N 2.469 125.287 122.820 -0.003 0.000 1.892 207 A HA -0.191 4.140 4.320 0.020 0.000 0.218 207 A C 1.330 178.897 177.584 -0.028 0.000 1.188 207 A CA 2.062 54.096 52.037 -0.004 0.000 0.631 207 A CB -0.716 18.287 19.000 0.004 0.000 0.822 207 A HN 0.597 nan 8.150 nan 0.000 0.447 208 N N -0.511 118.151 118.700 -0.063 0.000 2.467 208 N HA 0.255 5.006 4.740 0.020 0.000 0.278 208 N C -0.778 174.673 175.510 -0.099 0.000 1.306 208 N CA 0.002 53.011 53.050 -0.068 0.000 0.905 208 N CB 0.632 39.081 38.487 -0.063 0.000 1.236 208 N HN 0.348 nan 8.380 nan 0.000 0.509 209 R N -0.100 120.339 120.500 -0.101 0.000 2.487 209 R HA 0.149 4.501 4.340 0.020 0.000 0.288 209 R C -0.206 176.067 176.300 -0.045 0.000 1.394 209 R CA -0.322 55.716 56.100 -0.104 0.000 1.155 209 R CB 1.106 31.297 30.300 -0.181 0.000 1.156 209 R HN 0.030 nan 8.270 nan 0.000 0.553 210 D N 1.844 122.225 120.400 -0.032 0.000 2.183 210 D HA -0.070 4.582 4.640 0.020 0.000 0.203 210 D C -0.132 176.169 176.300 0.001 0.000 0.969 210 D CA 1.125 55.120 54.000 -0.009 0.000 0.842 210 D CB 0.532 41.330 40.800 -0.003 0.000 0.957 210 D HN 0.146 nan 8.370 nan 0.000 0.484 211 K N 0.623 121.016 120.400 -0.012 0.000 2.150 211 K HA 0.238 4.569 4.320 0.020 0.000 0.261 211 K C -1.031 175.573 176.600 0.007 0.000 1.127 211 K CA -0.302 55.981 56.287 -0.006 0.000 0.989 211 K CB 1.505 33.974 32.500 -0.052 0.000 1.475 211 K HN -0.048 nan 8.250 nan 0.000 0.391 212 V N 2.346 122.276 119.914 0.025 0.000 2.370 212 V HA 0.419 4.550 4.120 0.020 0.000 0.279 212 V C 0.146 176.261 176.094 0.034 0.000 1.029 212 V CA -0.841 61.487 62.300 0.048 0.000 0.870 212 V CB 1.239 33.101 31.823 0.064 0.000 0.984 212 V HN 0.680 nan 8.190 nan 0.000 0.451 213 A N 4.805 127.653 122.820 0.046 0.000 2.340 213 A HA 0.889 5.221 4.320 0.020 0.000 0.331 213 A C -0.713 176.896 177.584 0.042 0.000 1.140 213 A CA -0.592 51.458 52.037 0.023 0.000 0.801 213 A CB 1.656 20.669 19.000 0.022 0.000 1.234 213 A HN 0.639 nan 8.150 nan 0.000 0.469 214 V N 2.152 122.064 119.914 -0.002 0.000 2.417 214 V HA 0.445 4.576 4.120 0.020 0.000 0.291 214 V C -0.776 175.303 176.094 -0.024 0.000 1.024 214 V CA -0.435 61.880 62.300 0.025 0.000 0.861 214 V CB 1.248 33.073 31.823 0.005 0.000 0.985 214 V HN 0.753 nan 8.190 nan 0.000 0.436 215 L N 6.407 127.645 121.223 0.024 0.000 2.294 215 L HA 0.594 4.946 4.340 0.020 0.000 0.283 215 L C -0.352 176.520 176.870 0.003 0.000 1.015 215 L CA 0.025 54.871 54.840 0.010 0.000 0.831 215 L CB 1.619 43.722 42.059 0.072 0.000 1.217 215 L HN 0.461 nan 8.230 nan 0.000 0.420 216 V N 5.353 125.249 119.914 -0.029 0.000 2.461 216 V HA 0.664 4.796 4.120 0.020 0.000 0.275 216 V C 0.915 177.002 176.094 -0.013 0.000 1.047 216 V CA 0.038 62.343 62.300 0.009 0.000 0.955 216 V CB 0.727 32.574 31.823 0.040 0.000 0.988 216 V HN 0.896 nan 8.190 nan 0.000 0.471 217 G N 2.508 111.306 108.800 -0.003 0.000 2.552 217 G HA2 0.451 4.423 3.960 0.020 0.000 0.324 217 G HA3 0.451 4.423 3.960 0.020 0.000 0.324 217 G C 0.774 175.690 174.900 0.028 0.000 1.217 217 G CA 0.161 45.216 45.100 -0.075 0.000 0.989 217 G HN 0.780 nan 8.290 nan 0.000 0.490 218 S N -1.342 114.327 115.700 -0.051 0.000 2.607 218 S HA 0.054 4.535 4.470 0.020 0.000 0.224 218 S C 1.214 175.939 174.600 0.207 0.000 0.969 218 S CA 0.368 58.604 58.200 0.060 0.000 0.927 218 S CB 0.035 63.163 63.200 -0.119 0.000 0.772 218 S HN 0.503 nan 8.310 nan 0.000 0.533 219 K N 0.255 120.706 120.400 0.086 0.000 2.397 219 K HA 0.339 4.671 4.320 0.020 0.000 0.202 219 K C 1.077 177.682 176.600 0.008 0.000 1.022 219 K CA -0.185 56.124 56.287 0.038 0.000 1.141 219 K CB 0.089 32.577 32.500 -0.020 0.000 0.857 219 K HN 0.193 nan 8.250 nan 0.000 0.514 220 L N 1.466 122.719 121.223 0.050 0.000 2.093 220 L HA -0.105 4.247 4.340 0.020 0.000 0.208 220 L C 2.347 179.106 176.870 -0.185 0.000 1.085 220 L CA 1.693 56.519 54.840 -0.024 0.000 0.755 220 L CB -0.189 41.914 42.059 0.074 0.000 0.904 220 L HN 0.097 nan 8.230 nan 0.000 0.435 221 R N -0.671 119.569 120.500 -0.434 0.000 2.075 221 R HA -0.099 4.252 4.340 0.020 0.000 0.232 221 R C 2.165 178.332 176.300 -0.221 0.000 1.126 221 R CA 1.203 57.025 56.100 -0.463 0.000 0.963 221 R CB -0.367 29.469 30.300 -0.773 0.000 0.858 221 R HN 0.425 nan 8.270 nan 0.000 0.435 222 A N 0.735 123.467 122.820 -0.147 0.000 1.978 222 A HA -0.093 4.239 4.320 0.020 0.000 0.220 222 A C 2.217 179.760 177.584 -0.068 0.000 1.170 222 A CA 1.657 53.643 52.037 -0.084 0.000 0.636 222 A CB -0.620 18.345 19.000 -0.060 0.000 0.810 222 A HN 0.533 nan 8.150 nan 0.000 0.448 223 A N -1.643 121.138 122.820 -0.065 0.000 2.206 223 A HA 0.395 4.727 4.320 0.020 0.000 0.211 223 A C 1.823 179.375 177.584 -0.054 0.000 1.158 223 A CA 1.182 53.196 52.037 -0.038 0.000 0.761 223 A CB -1.042 17.949 19.000 -0.015 0.000 0.801 223 A HN 1.897 nan 8.150 nan 0.000 0.473 224 G N -1.865 106.884 108.800 -0.084 0.000 2.225 224 G HA2 -0.036 3.936 3.960 0.020 0.000 0.267 224 G HA3 -0.036 3.936 3.960 0.020 0.000 0.267 224 G C 0.660 175.518 174.900 -0.069 0.000 1.024 224 G CA 0.476 45.523 45.100 -0.087 0.000 0.784 224 G HN 1.561 nan 8.290 nan 0.000 0.507 225 A N -1.007 121.777 122.820 -0.059 0.000 2.535 225 A HA 0.604 4.936 4.320 0.020 0.000 0.273 225 A C 1.482 179.065 177.584 -0.001 0.000 1.267 225 A CA 1.051 53.078 52.037 -0.018 0.000 0.940 225 A CB 0.115 19.122 19.000 0.012 0.000 1.101 225 A HN 0.512 nan 8.150 nan 0.000 0.521 226 E N 0.203 120.378 120.200 -0.041 0.000 2.051 226 E HA -0.236 4.126 4.350 0.020 0.000 0.192 226 E C 1.788 178.387 176.600 -0.002 0.000 0.991 226 E CA 1.489 57.878 56.400 -0.018 0.000 0.799 226 E CB -0.022 29.626 29.700 -0.086 0.000 0.748 226 E HN 0.806 nan 8.360 nan 0.000 0.449 227 E N 0.535 120.718 120.200 -0.028 0.000 2.072 227 E HA -0.177 4.185 4.350 0.020 0.000 0.191 227 E C 1.993 178.600 176.600 0.011 0.000 0.985 227 E CA 0.952 57.336 56.400 -0.027 0.000 0.801 227 E CB -0.050 29.626 29.700 -0.039 0.000 0.750 227 E HN 0.225 nan 8.360 nan 0.000 0.452 228 A N 1.045 123.881 122.820 0.026 0.000 1.969 228 A HA -0.052 4.280 4.320 0.020 0.000 0.218 228 A C 2.366 180.024 177.584 0.124 0.000 1.169 228 A CA 1.551 53.620 52.037 0.053 0.000 0.635 228 A CB -0.665 18.354 19.000 0.033 0.000 0.810 228 A HN 0.415 nan 8.150 nan 0.000 0.445 229 A N -0.491 122.421 122.820 0.155 0.000 1.933 229 A HA 0.005 4.337 4.320 0.020 0.000 0.218 229 A C 2.198 179.995 177.584 0.354 0.000 1.175 229 A CA 1.760 53.967 52.037 0.284 0.000 0.628 229 A CB -0.804 18.385 19.000 0.315 0.000 0.814 229 A HN 0.371 nan 8.150 nan 0.000 0.444 230 V N 0.144 120.179 119.914 0.200 0.000 2.358 230 V HA -0.262 3.870 4.120 0.020 0.000 0.246 230 V C 2.424 178.582 176.094 0.105 0.000 1.047 230 V CA 2.275 64.636 62.300 0.102 0.000 1.035 230 V CB -0.676 31.082 31.823 -0.108 0.000 0.658 230 V HN 0.539 nan 8.190 nan 0.000 0.452 231 K N -0.532 119.923 120.400 0.090 0.000 2.032 231 K HA -0.215 4.117 4.320 0.020 0.000 0.209 231 K C 2.132 178.794 176.600 0.103 0.000 1.048 231 K CA 2.017 58.349 56.287 0.075 0.000 0.927 231 K CB -0.409 32.130 32.500 0.064 0.000 0.712 231 K HN 0.446 nan 8.250 nan 0.000 0.441 232 F N 1.760 121.715 119.950 0.008 0.000 2.102 232 F HA -0.145 4.394 4.527 0.020 0.000 0.298 232 F C 2.180 177.966 175.800 -0.024 0.000 1.105 232 F CA 1.292 59.280 58.000 -0.020 0.000 1.239 232 F CB -0.582 38.401 39.000 -0.027 0.000 0.991 232 F HN -0.029 nan 8.300 nan 0.000 0.474 233 A N 0.085 122.781 122.820 -0.206 0.000 1.902 233 A HA -0.197 4.135 4.320 0.020 0.000 0.217 233 A C 1.964 179.271 177.584 -0.461 0.000 1.181 233 A CA 2.028 53.838 52.037 -0.378 0.000 0.623 233 A CB -1.052 17.982 19.000 0.057 0.000 0.818 233 A HN 0.456 nan 8.150 nan 0.000 0.443 234 D N -0.092 120.201 120.400 -0.179 0.000 2.144 234 D HA -0.000 4.652 4.640 0.020 0.000 0.200 234 D C 2.186 178.414 176.300 -0.120 0.000 0.978 234 D CA 1.434 55.389 54.000 -0.076 0.000 0.833 234 D CB -0.351 40.481 40.800 0.052 0.000 0.961 234 D HN 0.429 nan 8.370 nan 0.000 0.470 235 A N 0.372 123.103 122.820 -0.150 0.000 1.929 235 A HA -0.068 4.263 4.320 0.020 0.000 0.216 235 A C 2.125 179.594 177.584 -0.193 0.000 1.176 235 A CA 0.747 52.714 52.037 -0.117 0.000 0.628 235 A CB -0.531 18.438 19.000 -0.052 0.000 0.816 235 A HN 0.241 nan 8.150 nan 0.000 0.444 236 L N -0.775 120.208 121.223 -0.400 0.000 2.109 236 L HA 0.201 4.552 4.340 0.020 0.000 0.207 236 L C 1.718 178.421 176.870 -0.279 0.000 1.086 236 L CA 1.998 56.596 54.840 -0.404 0.000 0.760 236 L CB -0.481 41.128 42.059 -0.750 0.000 0.910 236 L HN 0.704 nan 8.230 nan 0.000 0.437 237 G N -1.339 107.230 108.800 -0.385 0.000 2.155 237 G HA2 -0.252 3.720 3.960 0.020 0.000 0.257 237 G HA3 -0.252 3.720 3.960 0.020 0.000 0.257 237 G C 0.665 175.513 174.900 -0.086 0.000 0.983 237 G CA 0.321 45.313 45.100 -0.181 0.000 0.676 237 G HN 0.866 nan 8.290 nan 0.000 0.528 238 G N -0.643 108.023 108.800 -0.223 0.000 2.543 238 G HA2 0.779 4.751 3.960 0.020 0.000 0.290 238 G HA3 0.779 4.751 3.960 0.020 0.000 0.290 238 G C 0.410 175.286 174.900 -0.040 0.000 1.310 238 G CA 0.226 45.274 45.100 -0.086 0.000 1.025 238 G HN 1.495 nan 8.290 nan 0.000 0.502 239 A N -1.107 121.702 122.820 -0.019 0.000 2.363 239 A HA 0.580 4.912 4.320 0.020 0.000 0.270 239 A C -0.362 177.144 177.584 -0.130 0.000 1.121 239 A CA -0.277 51.725 52.037 -0.059 0.000 0.800 239 A CB 0.816 19.774 19.000 -0.069 0.000 1.052 239 A HN 0.839 nan 8.150 nan 0.000 0.493 240 V N 1.565 121.367 119.914 -0.187 0.000 2.487 240 V HA 0.702 4.833 4.120 0.020 0.000 0.298 240 V C 0.353 176.261 176.094 -0.310 0.000 1.028 240 V CA -0.164 61.967 62.300 -0.282 0.000 0.860 240 V CB 1.152 32.657 31.823 -0.530 0.000 0.991 240 V HN 1.242 nan 8.190 nan 0.000 0.427 241 A N 3.135 125.805 122.820 -0.250 0.000 2.380 241 A HA 0.948 5.280 4.320 0.020 0.000 0.315 241 A C 0.017 177.539 177.584 -0.104 0.000 1.101 241 A CA -0.549 51.339 52.037 -0.248 0.000 0.771 241 A CB 1.807 20.685 19.000 -0.203 0.000 1.287 241 A HN 0.898 nan 8.150 nan 0.000 0.436 242 T N -0.065 114.469 114.554 -0.034 0.000 2.859 242 T HA 0.637 4.999 4.350 0.020 0.000 0.281 242 T C 0.262 174.885 174.700 -0.129 0.000 1.005 242 T CA -0.556 61.526 62.100 -0.030 0.000 1.025 242 T CB 0.606 69.499 68.868 0.041 0.000 0.977 242 T HN 0.547 nan 8.240 nan 0.000 0.458 243 M N 2.047 121.544 119.600 -0.171 0.000 2.232 243 M HA 0.340 4.832 4.480 0.020 0.000 0.321 243 M C 1.930 177.951 176.300 -0.466 0.000 1.101 243 M CA -0.532 54.601 55.300 -0.279 0.000 1.181 243 M CB 0.385 32.824 32.600 -0.269 0.000 1.432 243 M HN 0.950 nan 8.290 nan 0.000 0.457 244 A N 1.721 124.067 122.820 -0.790 0.000 1.892 244 A HA -0.159 4.173 4.320 0.020 0.000 0.218 244 A C 2.069 179.089 177.584 -0.939 0.000 1.188 244 A CA 2.372 53.739 52.037 -1.116 0.000 0.631 244 A CB -1.101 16.471 19.000 -2.379 0.000 0.822 244 A HN 0.953 nan 8.150 nan 0.000 0.447 245 A N -1.148 121.146 122.820 -0.876 0.000 2.206 245 A HA 0.441 4.772 4.320 0.020 0.000 0.211 245 A C 1.863 179.093 177.584 -0.590 0.000 1.158 245 A CA 1.248 52.858 52.037 -0.712 0.000 0.761 245 A CB -0.538 18.107 19.000 -0.592 0.000 0.801 245 A HN 1.083 nan 8.150 nan 0.000 0.473 246 A N -0.632 121.835 122.820 -0.589 0.000 2.379 246 A HA 0.347 4.678 4.320 0.020 0.000 0.236 246 A C 0.861 178.036 177.584 -0.681 0.000 1.272 246 A CA -0.163 51.406 52.037 -0.779 0.000 0.886 246 A CB -0.336 18.471 19.000 -0.322 0.000 0.962 246 A HN 0.260 nan 8.150 nan 0.000 0.504 247 K N 1.321 121.461 120.400 -0.433 0.000 2.491 247 K HA 0.134 4.466 4.320 0.020 0.000 0.279 247 K C 1.028 177.487 176.600 -0.236 0.000 1.026 247 K CA 1.300 57.455 56.287 -0.219 0.000 1.070 247 K CB -0.163 32.320 32.500 -0.029 0.000 0.887 247 K HN 1.072 nan 8.250 nan 0.000 0.481 248 S N 2.728 118.370 115.700 -0.097 0.000 2.765 248 S HA -0.148 4.333 4.470 0.020 0.000 0.266 248 S C 0.717 175.452 174.600 0.225 0.000 1.302 248 S CA 0.806 59.014 58.200 0.013 0.000 1.274 248 S CB -2.178 61.028 63.200 0.010 0.000 1.559 248 S HN 0.498 nan 8.310 nan 0.000 0.658 249 F N 0.983 120.925 119.950 -0.014 0.000 2.811 249 F HA 0.591 5.129 4.527 0.018 0.000 0.301 249 F C 0.772 176.621 175.800 0.082 0.000 1.151 249 F CA -0.543 57.468 58.000 0.018 0.000 1.412 249 F CB -0.332 38.683 39.000 0.025 0.000 1.113 249 F HN 0.499 nan 8.300 nan 0.000 0.579 250 F N 1.665 121.640 119.950 0.042 0.000 2.578 250 F HA 0.511 5.049 4.527 0.019 0.000 0.311 250 F C -2.586 173.085 175.800 -0.214 0.000 1.094 250 F CA -2.833 55.130 58.000 -0.062 0.000 0.923 250 F CB 1.747 40.721 39.000 -0.043 0.000 1.230 250 F HN -0.331 nan 8.300 nan 0.000 0.450 251 P HA 0.126 nan 4.420 nan 0.000 0.271 251 P C -0.459 176.627 177.300 -0.356 0.000 1.233 251 P CA 0.210 63.056 63.100 -0.423 0.000 0.764 251 P CB 0.924 32.360 31.700 -0.439 0.000 0.825 252 E N 1.945 121.951 120.200 -0.325 0.000 2.427 252 E HA -0.096 4.266 4.350 0.020 0.000 0.196 252 E C 0.817 177.426 176.600 0.016 0.000 1.028 252 E CA 0.687 56.901 56.400 -0.309 0.000 0.864 252 E CB 0.182 29.760 29.700 -0.204 0.000 0.813 252 E HN 0.633 nan 8.360 nan 0.000 0.514 253 E N 1.006 121.195 120.200 -0.018 0.000 2.489 253 E HA 0.002 4.364 4.350 0.020 0.000 0.193 253 E C 0.502 177.124 176.600 0.037 0.000 1.057 253 E CA -0.272 56.145 56.400 0.027 0.000 0.866 253 E CB 0.126 29.825 29.700 -0.001 0.000 0.916 253 E HN 0.101 nan 8.360 nan 0.000 0.500 254 N N 2.152 120.878 118.700 0.044 0.000 2.492 254 N HA -0.012 4.739 4.740 0.020 0.000 0.262 254 N C -1.681 173.914 175.510 0.142 0.000 1.202 254 N CA -1.080 52.026 53.050 0.092 0.000 0.926 254 N CB 1.110 39.675 38.487 0.130 0.000 1.078 254 N HN -0.115 nan 8.380 nan 0.000 0.454 255 P HA -0.022 nan 4.420 nan 0.000 0.237 255 P C 0.409 177.634 177.300 -0.124 0.000 1.178 255 P CA 1.002 64.055 63.100 -0.079 0.000 0.766 255 P CB 0.161 31.742 31.700 -0.198 0.000 0.876 256 H N -2.402 116.759 119.070 0.152 0.000 2.563 256 H HA 0.046 4.614 4.556 0.020 0.000 0.264 256 H C 0.303 175.674 175.328 0.071 0.000 0.957 256 H CA -0.122 55.984 56.048 0.096 0.000 1.173 256 H CB -0.286 29.535 29.762 0.098 0.000 1.420 256 H HN 0.151 nan 8.280 nan 0.000 0.551 257 Y N 2.595 122.986 120.300 0.150 0.000 2.465 257 Y HA 0.057 4.618 4.550 0.019 0.000 0.331 257 Y C 1.410 177.253 175.900 -0.095 0.000 1.102 257 Y CA -0.441 57.688 58.100 0.048 0.000 1.358 257 Y CB 0.247 38.828 38.460 0.202 0.000 1.213 257 Y HN 0.090 nan 8.280 nan 0.000 0.525 258 I N 2.726 122.808 120.570 -0.813 0.000 4.018 258 I HA 0.634 4.816 4.170 0.020 0.000 0.337 258 I C 0.814 176.445 176.117 -0.810 0.000 1.327 258 I CA 0.419 61.184 61.300 -0.893 0.000 1.100 258 I CB -0.029 37.173 38.000 -1.329 0.000 1.025 258 I HN 0.786 nan 8.210 nan 0.000 0.396 259 G N 1.186 109.119 108.800 -1.444 0.000 2.396 259 G HA2 -0.122 3.849 3.960 0.020 0.000 0.254 259 G HA3 -0.122 3.849 3.960 0.020 0.000 0.254 259 G C -0.539 173.856 174.900 -0.842 0.000 1.248 259 G CA -0.360 44.063 45.100 -1.130 0.000 1.033 259 G HN 0.143 nan 8.290 nan 0.000 0.502 260 T N 0.744 114.740 114.554 -0.930 0.000 2.832 260 T HA 0.539 4.900 4.350 0.020 0.000 0.296 260 T C 0.474 175.120 174.700 -0.090 0.000 0.968 260 T CA 0.831 62.699 62.100 -0.388 0.000 1.107 260 T CB 1.347 70.066 68.868 -0.248 0.000 0.916 260 T HN 1.141 nan 8.240 nan 0.000 0.517 261 S N 3.219 118.894 115.700 -0.041 0.000 2.420 261 S HA 0.462 4.943 4.470 0.020 0.000 0.313 261 S C -1.176 173.537 174.600 0.190 0.000 1.079 261 S CA -0.651 57.595 58.200 0.076 0.000 1.104 261 S CB 0.095 63.317 63.200 0.037 0.000 0.969 261 S HN 0.769 nan 8.310 nan 0.000 0.471 262 W N 5.465 126.794 121.300 0.049 0.000 0.969 262 W HA 0.389 5.060 4.660 0.019 0.000 0.317 262 W C 0.533 177.122 176.519 0.116 0.000 0.875 262 W CA -0.336 57.049 57.345 0.067 0.000 1.411 262 W CB -0.071 29.413 29.460 0.039 0.000 1.457 262 W HN 1.127 nan 8.180 nan 0.000 0.491 263 G N 2.383 111.368 108.800 0.309 0.000 2.634 263 G HA2 -0.428 3.544 3.960 0.020 0.000 0.309 263 G HA3 -0.428 3.544 3.960 0.020 0.000 0.309 263 G C 1.108 176.089 174.900 0.135 0.000 1.265 263 G CA 1.101 46.315 45.100 0.190 0.000 0.998 263 G HN 0.588 nan 8.290 nan 0.000 0.551 264 E N 0.311 120.558 120.200 0.079 0.000 2.516 264 E HA 0.088 4.450 4.350 0.020 0.000 0.199 264 E C 1.827 178.451 176.600 0.040 0.000 1.069 264 E CA 1.496 57.928 56.400 0.053 0.000 0.876 264 E CB -0.163 29.552 29.700 0.025 0.000 0.843 264 E HN 1.297 nan 8.360 nan 0.000 0.530 265 V N -1.444 118.486 119.914 0.028 0.000 3.043 265 V HA 0.290 4.422 4.120 0.020 0.000 0.357 265 V C 0.238 176.446 176.094 0.190 0.000 1.372 265 V CA -0.790 61.528 62.300 0.029 0.000 1.214 265 V CB 0.102 31.837 31.823 -0.147 0.000 1.224 265 V HN 0.018 nan 8.190 nan 0.000 0.507 266 S N 0.449 116.285 115.700 0.226 0.000 2.600 266 S HA 0.498 4.979 4.470 0.020 0.000 0.265 266 S C -0.153 174.655 174.600 0.347 0.000 1.325 266 S CA -0.112 58.267 58.200 0.298 0.000 1.002 266 S CB 0.345 63.682 63.200 0.230 0.000 0.921 266 S HN 0.478 nan 8.310 nan 0.000 0.554 267 Y N 1.737 122.110 120.300 0.122 0.000 2.511 267 Y HA 0.182 4.743 4.550 0.020 0.000 0.347 267 Y C -1.920 174.052 175.900 0.121 0.000 1.257 267 Y CA -1.842 56.322 58.100 0.108 0.000 1.469 267 Y CB -0.758 37.751 38.460 0.081 0.000 1.353 267 Y HN 0.394 nan 8.280 nan 0.000 0.617 268 P HA 0.089 nan 4.420 nan 0.000 0.261 268 P C 0.637 178.069 177.300 0.220 0.000 1.183 268 P CA 1.831 65.017 63.100 0.143 0.000 0.761 268 P CB 0.285 32.022 31.700 0.061 0.000 0.785 269 G N 1.683 110.583 108.800 0.166 0.000 2.253 269 G HA2 -0.319 3.653 3.960 0.020 0.000 0.251 269 G HA3 -0.319 3.653 3.960 0.020 0.000 0.251 269 G C 1.014 176.134 174.900 0.367 0.000 0.998 269 G CA 0.280 45.492 45.100 0.186 0.000 0.621 269 G HN 0.401 nan 8.290 nan 0.000 0.524 270 V N 0.781 120.900 119.914 0.342 0.000 2.379 270 V HA -0.054 4.078 4.120 0.020 0.000 0.245 270 V C 2.434 178.645 176.094 0.194 0.000 1.044 270 V CA 2.760 65.204 62.300 0.240 0.000 1.036 270 V CB -0.273 31.630 31.823 0.135 0.000 0.664 270 V HN 0.597 nan 8.190 nan 0.000 0.453 271 E N 0.414 120.723 120.200 0.181 0.000 2.058 271 E HA -0.311 4.051 4.350 0.020 0.000 0.194 271 E C 2.309 179.004 176.600 0.159 0.000 0.997 271 E CA 1.803 58.295 56.400 0.153 0.000 0.801 271 E CB -0.092 29.690 29.700 0.136 0.000 0.746 271 E HN 0.534 nan 8.360 nan 0.000 0.450 272 K N -0.492 120.024 120.400 0.193 0.000 2.097 272 K HA -0.103 4.229 4.320 0.020 0.000 0.205 272 K C 2.006 178.798 176.600 0.320 0.000 1.050 272 K CA 1.683 58.112 56.287 0.237 0.000 0.938 272 K CB 0.022 32.673 32.500 0.251 0.000 0.718 272 K HN 0.075 nan 8.250 nan 0.000 0.442 273 T N 1.243 116.024 114.554 0.378 0.000 2.777 273 T HA -0.093 4.269 4.350 0.020 0.000 0.266 273 T C 1.720 176.507 174.700 0.145 0.000 1.040 273 T CA 1.091 63.421 62.100 0.384 0.000 1.141 273 T CB -0.017 69.116 68.868 0.441 0.000 0.868 273 T HN 0.155 nan 8.240 nan 0.000 0.444 274 M N 1.152 120.825 119.600 0.122 0.000 2.159 274 M HA 0.013 4.504 4.480 0.020 0.000 0.263 274 M C 2.198 178.523 176.300 0.042 0.000 1.063 274 M CA 1.364 56.706 55.300 0.070 0.000 1.110 274 M CB -0.956 31.691 32.600 0.079 0.000 1.374 274 M HN 0.196 nan 8.290 nan 0.000 0.411 275 K N 0.279 120.708 120.400 0.049 0.000 2.148 275 K HA -0.134 4.197 4.320 0.020 0.000 0.204 275 K C 1.489 178.065 176.600 -0.041 0.000 1.050 275 K CA 0.991 57.291 56.287 0.021 0.000 0.942 275 K CB 0.263 32.790 32.500 0.045 0.000 0.724 275 K HN 0.179 nan 8.250 nan 0.000 0.446 276 E N 0.359 120.487 120.200 -0.119 0.000 2.442 276 E HA 0.051 4.412 4.350 0.020 0.000 0.195 276 E C 0.184 176.640 176.600 -0.240 0.000 1.030 276 E CA 0.172 56.401 56.400 -0.285 0.000 0.869 276 E CB 0.221 29.465 29.700 -0.760 0.000 0.857 276 E HN 0.308 nan 8.360 nan 0.000 0.505 277 A N 1.824 124.566 122.820 -0.131 0.000 2.498 277 A HA 0.009 4.341 4.320 0.020 0.000 0.239 277 A C 0.657 178.213 177.584 -0.046 0.000 1.068 277 A CA -0.095 51.899 52.037 -0.072 0.000 0.766 277 A CB 0.331 19.327 19.000 -0.007 0.000 1.003 277 A HN -0.116 nan 8.150 nan 0.000 0.497 278 D N 0.615 120.991 120.400 -0.039 0.000 2.249 278 D HA 0.250 4.902 4.640 0.020 0.000 0.205 278 D C 0.606 176.916 176.300 0.015 0.000 0.962 278 D CA 1.791 55.770 54.000 -0.036 0.000 0.860 278 D CB 0.107 40.869 40.800 -0.063 0.000 0.955 278 D HN 0.706 nan 8.370 nan 0.000 0.505 279 A N 0.199 123.060 122.820 0.069 0.000 2.488 279 A HA 0.550 4.882 4.320 0.020 0.000 0.298 279 A C -1.185 176.493 177.584 0.158 0.000 1.044 279 A CA -0.568 51.583 52.037 0.191 0.000 0.693 279 A CB 1.924 21.079 19.000 0.259 0.000 1.272 279 A HN -0.104 nan 8.150 nan 0.000 0.402 280 V N 3.499 123.515 119.914 0.170 0.000 2.378 280 V HA 0.367 4.499 4.120 0.020 0.000 0.288 280 V C -0.388 175.790 176.094 0.141 0.000 1.016 280 V CA -0.168 62.210 62.300 0.130 0.000 0.840 280 V CB 1.350 33.235 31.823 0.104 0.000 0.994 280 V HN 0.727 nan 8.190 nan 0.000 0.431 281 I N 4.716 125.377 120.570 0.150 0.000 2.287 281 I HA 0.501 4.683 4.170 0.020 0.000 0.290 281 I C 0.706 176.900 176.117 0.129 0.000 1.069 281 I CA -0.192 61.200 61.300 0.152 0.000 1.237 281 I CB 1.152 39.285 38.000 0.223 0.000 1.418 281 I HN 0.658 nan 8.210 nan 0.000 0.481 282 A N 8.307 131.195 122.820 0.115 0.000 2.269 282 A HA 0.629 4.960 4.320 0.020 0.000 0.302 282 A C -0.232 177.390 177.584 0.062 0.000 1.266 282 A CA -0.422 51.682 52.037 0.110 0.000 0.894 282 A CB 0.206 19.323 19.000 0.196 0.000 1.147 282 A HN 0.738 nan 8.150 nan 0.000 0.537 283 L N 2.785 124.037 121.223 0.048 0.000 2.272 283 L HA 0.491 4.842 4.340 0.020 0.000 0.284 283 L C 1.013 177.886 176.870 0.005 0.000 1.045 283 L CA -0.058 54.806 54.840 0.039 0.000 0.842 283 L CB 0.882 42.987 42.059 0.076 0.000 1.224 283 L HN 1.072 nan 8.230 nan 0.000 0.430 284 A N 3.673 126.481 122.820 -0.020 0.000 2.610 284 A HA -0.123 4.209 4.320 0.020 0.000 0.299 284 A C -2.289 175.232 177.584 -0.104 0.000 1.487 284 A CA -0.248 51.763 52.037 -0.045 0.000 0.743 284 A CB -1.760 17.232 19.000 -0.014 0.000 1.070 284 A HN 0.490 nan 8.150 nan 0.000 0.439 285 P HA 0.542 nan 4.420 nan 0.000 0.282 285 P C -0.452 176.563 177.300 -0.475 0.000 1.259 285 P CA -0.356 62.478 63.100 -0.443 0.000 0.826 285 P CB 1.801 33.031 31.700 -0.783 0.000 1.064 286 V N 2.781 122.388 119.914 -0.512 0.000 2.376 286 V HA 0.271 4.403 4.120 0.020 0.000 0.287 286 V C -0.473 175.404 176.094 -0.362 0.000 1.015 286 V CA -0.320 61.782 62.300 -0.331 0.000 0.834 286 V CB 0.410 32.133 31.823 -0.166 0.000 1.001 286 V HN 0.318 nan 8.190 nan 0.000 0.428 287 F N 5.463 125.445 119.950 0.054 0.000 2.350 287 F HA 0.524 5.062 4.527 0.019 0.000 0.365 287 F C 0.596 176.474 175.800 0.130 0.000 1.122 287 F CA -0.719 57.336 58.000 0.091 0.000 1.139 287 F CB 0.657 39.743 39.000 0.144 0.000 1.220 287 F HN 0.683 nan 8.300 nan 0.000 0.499 288 N N 0.223 119.018 118.700 0.158 0.000 2.966 288 N HA 0.235 4.987 4.740 0.020 0.000 0.314 288 N C 0.470 175.706 175.510 -0.456 0.000 1.397 288 N CA -0.787 52.265 53.050 0.002 0.000 0.776 288 N CB 0.329 38.817 38.487 0.001 0.000 1.576 288 N HN 0.268 nan 8.380 nan 0.000 0.592 289 D N -1.379 118.595 120.400 -0.711 0.000 2.219 289 D HA -0.194 4.458 4.640 0.020 0.000 0.205 289 D C 0.860 176.999 176.300 -0.267 0.000 0.970 289 D CA 1.404 54.758 54.000 -1.077 0.000 0.851 289 D CB -0.353 40.017 40.800 -0.716 0.000 0.943 289 D HN 0.452 nan 8.370 nan 0.000 0.488 290 Y N 1.455 121.670 120.300 -0.142 0.000 2.314 290 Y HA 0.015 4.579 4.550 0.022 0.000 0.294 290 Y C 2.864 179.006 175.900 0.404 0.000 1.119 290 Y CA 0.595 58.836 58.100 0.234 0.000 1.179 290 Y CB -0.596 38.072 38.460 0.347 0.000 1.025 290 Y HN 0.134 nan 8.280 nan 0.000 0.541 291 S N -1.249 114.626 115.700 0.292 0.000 2.489 291 S HA -0.076 4.405 4.470 0.020 0.000 0.228 291 S C 1.557 176.341 174.600 0.307 0.000 0.995 291 S CA 1.065 59.373 58.200 0.179 0.000 0.934 291 S CB -0.924 62.250 63.200 -0.042 0.000 0.771 291 S HN 0.447 nan 8.310 nan 0.000 0.522 292 T N -1.702 112.979 114.554 0.213 0.000 3.163 292 T HA 0.237 4.599 4.350 0.020 0.000 0.252 292 T C 0.335 175.132 174.700 0.162 0.000 1.056 292 T CA 0.306 62.526 62.100 0.200 0.000 0.947 292 T CB -0.818 68.140 68.868 0.149 0.000 1.016 292 T HN 0.289 nan 8.240 nan 0.000 0.554 293 T N 1.845 116.536 114.554 0.228 0.000 3.704 293 T HA -0.066 4.296 4.350 0.020 0.000 0.388 293 T C 1.194 175.834 174.700 -0.101 0.000 0.763 293 T CA 0.857 63.004 62.100 0.078 0.000 2.005 293 T CB -2.191 66.734 68.868 0.096 0.000 1.752 293 T HN 1.740 nan 8.240 nan 0.000 0.747 294 G N 0.579 109.242 108.800 -0.228 0.000 2.246 294 G HA2 -0.281 3.691 3.960 0.020 0.000 0.273 294 G HA3 -0.281 3.691 3.960 0.020 0.000 0.273 294 G C 0.477 175.338 174.900 -0.066 0.000 1.055 294 G CA 0.641 45.582 45.100 -0.265 0.000 0.851 294 G HN 1.328 nan 8.290 nan 0.000 0.500 295 W N -2.981 118.362 121.300 0.071 0.000 3.160 295 W HA -0.326 4.344 4.660 0.017 0.000 0.299 295 W C 1.895 178.436 176.519 0.036 0.000 1.141 295 W CA 1.351 58.728 57.345 0.054 0.000 0.612 295 W CB -2.264 27.216 29.460 0.032 0.000 2.186 295 W HN 1.027 nan 8.180 nan 0.000 1.364 296 T N -3.836 110.832 114.554 0.190 0.000 3.081 296 T HA 0.050 4.412 4.350 0.020 0.000 0.255 296 T C 0.432 175.206 174.700 0.124 0.000 1.113 296 T CA 1.094 63.273 62.100 0.131 0.000 1.082 296 T CB 0.296 69.209 68.868 0.075 0.000 0.939 296 T HN 0.099 nan 8.240 nan 0.000 0.506 297 D N 0.790 121.279 120.400 0.149 0.000 2.443 297 D HA 0.370 5.022 4.640 0.020 0.000 0.281 297 D C -0.960 175.411 176.300 0.120 0.000 1.210 297 D CA -0.681 53.400 54.000 0.135 0.000 0.875 297 D CB -0.167 40.734 40.800 0.168 0.000 1.125 297 D HN 0.417 nan 8.370 nan 0.000 0.503 298 I N 2.587 123.197 120.570 0.068 0.000 2.404 298 I HA 0.392 4.574 4.170 0.020 0.000 0.293 298 I C -1.793 174.260 176.117 -0.106 0.000 0.992 298 I CA -2.081 59.197 61.300 -0.037 0.000 1.149 298 I CB 1.637 39.641 38.000 0.007 0.000 1.315 298 I HN 0.117 nan 8.210 nan 0.000 0.446 299 P HA 0.021 nan 4.420 nan 0.000 0.268 299 P C -0.655 176.578 177.300 -0.112 0.000 1.205 299 P CA -0.240 62.764 63.100 -0.159 0.000 0.771 299 P CB 0.369 31.927 31.700 -0.236 0.000 0.858 300 D N 3.845 124.220 120.400 -0.042 0.000 2.412 300 D HA 0.007 4.659 4.640 0.020 0.000 0.257 300 D C -1.474 174.818 176.300 -0.012 0.000 1.217 300 D CA -1.726 52.262 54.000 -0.019 0.000 0.897 300 D CB 0.490 41.295 40.800 0.008 0.000 1.132 300 D HN 0.129 nan 8.370 nan 0.000 0.493 301 P HA -0.134 nan 4.420 nan 0.000 0.221 301 P C 0.747 178.060 177.300 0.022 0.000 1.145 301 P CA 1.283 64.373 63.100 -0.017 0.000 0.795 301 P CB 0.211 31.896 31.700 -0.025 0.000 0.775 302 K N -0.304 120.125 120.400 0.047 0.000 2.217 302 K HA -0.027 4.304 4.320 0.020 0.000 0.202 302 K C 1.595 178.316 176.600 0.201 0.000 1.051 302 K CA 0.985 57.332 56.287 0.099 0.000 0.952 302 K CB -0.073 32.469 32.500 0.071 0.000 0.736 302 K HN 0.197 nan 8.250 nan 0.000 0.453 303 K N 0.327 120.827 120.400 0.167 0.000 2.358 303 K HA 0.114 4.446 4.320 0.020 0.000 0.197 303 K C -0.228 176.518 176.600 0.244 0.000 1.025 303 K CA -0.247 56.191 56.287 0.252 0.000 1.104 303 K CB 0.414 32.995 32.500 0.134 0.000 0.855 303 K HN -0.052 nan 8.250 nan 0.000 0.531 304 L N 1.726 123.006 121.223 0.096 0.000 2.290 304 L HA 0.194 4.546 4.340 0.020 0.000 0.284 304 L C -0.752 176.049 176.870 -0.115 0.000 1.078 304 L CA -0.357 54.496 54.840 0.020 0.000 0.815 304 L CB 1.331 43.393 42.059 0.006 0.000 1.162 304 L HN -0.249 nan 8.230 nan 0.000 0.435 305 V N 6.661 126.533 119.914 -0.071 0.000 2.347 305 V HA 0.306 4.437 4.120 0.020 0.000 0.280 305 V C -0.367 175.707 176.094 -0.033 0.000 1.021 305 V CA -0.570 61.657 62.300 -0.123 0.000 0.847 305 V CB 1.327 33.115 31.823 -0.059 0.000 0.990 305 V HN 0.554 nan 8.190 nan 0.000 0.444 306 L N 5.895 127.085 121.223 -0.055 0.000 2.287 306 L HA 0.710 5.061 4.340 0.020 0.000 0.280 306 L C 0.519 177.343 176.870 -0.076 0.000 1.055 306 L CA -0.268 54.565 54.840 -0.013 0.000 0.863 306 L CB 0.810 42.877 42.059 0.014 0.000 1.245 306 L HN 0.678 nan 8.230 nan 0.000 0.432 307 A N 5.425 128.198 122.820 -0.078 0.000 2.582 307 A HA 0.548 4.880 4.320 0.020 0.000 0.336 307 A C 0.157 177.685 177.584 -0.094 0.000 1.445 307 A CA -0.657 51.282 52.037 -0.164 0.000 0.997 307 A CB -0.224 18.693 19.000 -0.138 0.000 1.148 307 A HN 0.659 nan 8.150 nan 0.000 0.514 308 E N 2.533 122.676 120.200 -0.095 0.000 2.351 308 E HA 0.154 4.516 4.350 0.020 0.000 0.255 308 E C -1.723 174.847 176.600 -0.050 0.000 1.188 308 E CA -1.775 54.589 56.400 -0.059 0.000 0.940 308 E CB -0.058 29.613 29.700 -0.048 0.000 1.094 308 E HN 0.238 nan 8.360 nan 0.000 0.474 309 P HA -0.089 nan 4.420 nan 0.000 0.216 309 P C 0.654 177.967 177.300 0.022 0.000 1.150 309 P CA 1.611 64.712 63.100 0.002 0.000 0.837 309 P CB 0.243 31.943 31.700 -0.000 0.000 0.786 310 R N -1.520 118.968 120.500 -0.020 0.000 2.572 310 R HA 0.289 4.640 4.340 0.020 0.000 0.370 310 R C 0.012 176.249 176.300 -0.104 0.000 1.005 310 R CA 0.100 56.161 56.100 -0.066 0.000 1.146 310 R CB 0.613 30.877 30.300 -0.060 0.000 1.390 310 R HN 0.190 nan 8.270 nan 0.000 0.553 311 S N -1.292 114.351 115.700 -0.094 0.000 2.565 311 S HA 0.567 5.049 4.470 0.020 0.000 0.269 311 S C -0.878 173.638 174.600 -0.140 0.000 1.153 311 S CA -0.794 57.350 58.200 -0.092 0.000 0.835 311 S CB 2.366 65.530 63.200 -0.061 0.000 1.122 311 S HN -0.134 nan 8.310 nan 0.000 0.462 312 V N 1.377 121.215 119.914 -0.126 0.000 2.588 312 V HA 0.636 4.767 4.120 0.020 0.000 0.304 312 V C -0.848 175.232 176.094 -0.022 0.000 1.042 312 V CA -0.679 61.501 62.300 -0.201 0.000 0.877 312 V CB 1.817 33.345 31.823 -0.491 0.000 0.996 312 V HN 0.860 nan 8.190 nan 0.000 0.425 313 V N 5.131 125.008 119.914 -0.063 0.000 2.357 313 V HA 0.695 4.827 4.120 0.020 0.000 0.284 313 V C -0.404 175.648 176.094 -0.070 0.000 1.018 313 V CA -0.484 61.790 62.300 -0.042 0.000 0.841 313 V CB 1.650 33.435 31.823 -0.063 0.000 0.991 313 V HN 0.651 nan 8.190 nan 0.000 0.437 314 V N 5.098 124.999 119.914 -0.021 0.000 2.891 314 V HA 0.571 4.703 4.120 0.020 0.000 0.304 314 V C 0.200 176.247 176.094 -0.079 0.000 1.171 314 V CA -0.389 61.838 62.300 -0.123 0.000 0.943 314 V CB 1.955 33.743 31.823 -0.058 0.000 1.037 314 V HN 0.936 nan 8.190 nan 0.000 0.427 315 N N 4.072 122.622 118.700 -0.250 0.000 2.725 315 N HA -0.156 4.596 4.740 0.020 0.000 0.249 315 N C 0.907 176.429 175.510 0.020 0.000 1.103 315 N CA 2.034 55.078 53.050 -0.010 0.000 0.707 315 N CB -1.173 37.405 38.487 0.152 0.000 1.043 315 N HN 2.343 nan 8.380 nan 0.000 0.553 316 G N -1.596 107.180 108.800 -0.040 0.000 2.148 316 G HA2 -0.288 3.684 3.960 0.020 0.000 0.254 316 G HA3 -0.288 3.684 3.960 0.020 0.000 0.254 316 G C 0.107 174.958 174.900 -0.082 0.000 0.981 316 G CA 0.519 45.595 45.100 -0.040 0.000 0.670 316 G HN 0.561 nan 8.290 nan 0.000 0.528 317 I N -0.295 120.207 120.570 -0.114 0.000 2.509 317 I HA 0.489 4.670 4.170 0.020 0.000 0.293 317 I C 0.420 176.294 176.117 -0.405 0.000 1.020 317 I CA -1.080 60.044 61.300 -0.292 0.000 1.088 317 I CB 1.990 39.758 38.000 -0.387 0.000 1.267 317 I HN 0.079 nan 8.210 nan 0.000 0.430 318 R N 5.258 125.486 120.500 -0.452 0.000 2.265 318 R HA 0.495 4.847 4.340 0.020 0.000 0.319 318 R C -1.678 174.311 176.300 -0.518 0.000 1.006 318 R CA -0.359 55.535 56.100 -0.344 0.000 0.880 318 R CB 0.666 30.851 30.300 -0.193 0.000 1.077 318 R HN 0.425 nan 8.270 nan 0.000 0.454 319 F N 7.102 126.995 119.950 -0.094 0.000 2.359 319 F HA 0.362 4.901 4.527 0.019 0.000 0.370 319 F C -1.745 173.991 175.800 -0.106 0.000 1.077 319 F CA -2.225 55.720 58.000 -0.092 0.000 1.136 319 F CB 1.214 40.154 39.000 -0.099 0.000 1.387 319 F HN 0.389 nan 8.300 nan 0.000 0.468 320 P HA 0.081 nan 4.420 nan 0.000 0.273 320 P C 0.078 177.364 177.300 -0.025 0.000 1.250 320 P CA -0.038 63.051 63.100 -0.018 0.000 0.793 320 P CB 0.955 32.634 31.700 -0.035 0.000 1.011 321 S N -2.950 112.698 115.700 -0.087 0.000 3.698 321 S HA -0.086 4.396 4.470 0.020 0.000 0.338 321 S C -0.021 174.480 174.600 -0.165 0.000 1.089 321 S CA 0.573 58.689 58.200 -0.141 0.000 0.991 321 S CB -2.075 61.078 63.200 -0.078 0.000 0.909 321 S HN 0.410 nan 8.310 nan 0.000 0.485 322 V N 1.758 121.571 119.914 -0.168 0.000 2.409 322 V HA 0.323 4.455 4.120 0.020 0.000 0.290 322 V C 0.211 176.224 176.094 -0.136 0.000 1.017 322 V CA -0.731 61.490 62.300 -0.130 0.000 0.841 322 V CB 1.189 32.956 31.823 -0.093 0.000 1.003 322 V HN 0.510 nan 8.190 nan 0.000 0.426 323 H N 3.280 122.348 119.070 -0.004 0.000 2.764 323 H HA 0.128 4.695 4.556 0.019 0.000 0.341 323 H C 0.871 176.208 175.328 0.015 0.000 1.072 323 H CA -0.410 55.636 56.048 -0.004 0.000 1.444 323 H CB 1.426 31.189 29.762 0.001 0.000 1.458 323 H HN 0.579 nan 8.280 nan 0.000 0.572 324 L N 3.725 125.031 121.223 0.137 0.000 2.042 324 L HA -0.190 4.162 4.340 0.020 0.000 0.210 324 L C 2.266 179.209 176.870 0.121 0.000 1.076 324 L CA 1.810 56.714 54.840 0.106 0.000 0.749 324 L CB -0.496 41.597 42.059 0.056 0.000 0.893 324 L HN 0.619 nan 8.230 nan 0.000 0.432 325 K N -0.802 119.648 120.400 0.083 0.000 2.063 325 K HA -0.207 4.125 4.320 0.020 0.000 0.208 325 K C 1.650 178.278 176.600 0.047 0.000 1.048 325 K CA 1.859 58.172 56.287 0.042 0.000 0.928 325 K CB -0.183 32.316 32.500 -0.002 0.000 0.713 325 K HN 0.419 nan 8.250 nan 0.000 0.442 326 D N -0.337 120.112 120.400 0.082 0.000 2.123 326 D HA -0.163 4.489 4.640 0.020 0.000 0.200 326 D C 1.752 178.088 176.300 0.059 0.000 0.976 326 D CA 0.897 54.937 54.000 0.068 0.000 0.831 326 D CB -0.443 40.417 40.800 0.100 0.000 0.974 326 D HN 0.277 nan 8.370 nan 0.000 0.469 327 Y N 1.678 121.949 120.300 -0.048 0.000 2.128 327 Y HA -0.175 4.387 4.550 0.020 0.000 0.284 327 Y C 2.169 177.985 175.900 -0.140 0.000 1.154 327 Y CA 1.392 59.431 58.100 -0.103 0.000 1.149 327 Y CB -0.480 37.909 38.460 -0.118 0.000 0.976 327 Y HN -0.102 nan 8.280 nan 0.000 0.505 328 L N -0.965 120.153 121.223 -0.175 0.000 2.056 328 L HA -0.214 4.138 4.340 0.020 0.000 0.207 328 L C 2.344 179.111 176.870 -0.172 0.000 1.078 328 L CA 1.776 56.434 54.840 -0.303 0.000 0.749 328 L CB -0.886 41.117 42.059 -0.094 0.000 0.901 328 L HN 0.214 nan 8.230 nan 0.000 0.433 329 T N -0.954 113.552 114.554 -0.079 0.000 2.737 329 T HA -0.213 4.148 4.350 0.020 0.000 0.265 329 T C 2.020 176.686 174.700 -0.057 0.000 1.038 329 T CA 1.387 63.465 62.100 -0.036 0.000 1.144 329 T CB -0.155 68.704 68.868 -0.017 0.000 0.866 329 T HN 0.131 nan 8.240 nan 0.000 0.434 330 R N 0.813 121.257 120.500 -0.092 0.000 2.075 330 R HA 0.068 4.420 4.340 0.020 0.000 0.232 330 R C 2.177 178.401 176.300 -0.128 0.000 1.126 330 R CA 0.979 57.023 56.100 -0.092 0.000 0.963 330 R CB -0.969 29.280 30.300 -0.085 0.000 0.858 330 R HN 0.279 nan 8.270 nan 0.000 0.435 331 L N 0.249 121.318 121.223 -0.256 0.000 2.083 331 L HA 0.040 4.392 4.340 0.020 0.000 0.209 331 L C 2.059 178.918 176.870 -0.019 0.000 1.083 331 L CA 2.127 56.809 54.840 -0.263 0.000 0.752 331 L CB -0.890 40.769 42.059 -0.667 0.000 0.899 331 L HN 0.281 nan 8.230 nan 0.000 0.433 332 A N -1.266 121.584 122.820 0.050 0.000 1.972 332 A HA -0.253 4.079 4.320 0.020 0.000 0.219 332 A C 2.168 179.786 177.584 0.056 0.000 1.169 332 A CA 1.765 53.889 52.037 0.146 0.000 0.635 332 A CB -0.507 18.574 19.000 0.134 0.000 0.810 332 A HN 0.656 nan 8.150 nan 0.000 0.446 333 Q N -0.930 118.880 119.800 0.015 0.000 2.297 333 Q HA -0.046 4.306 4.340 0.020 0.000 0.204 333 Q C 1.483 177.486 176.000 0.004 0.000 0.962 333 Q CA 1.069 56.875 55.803 0.005 0.000 0.879 333 Q CB 0.068 28.802 28.738 -0.007 0.000 0.947 333 Q HN 0.453 nan 8.270 nan 0.000 0.462 334 K N -0.367 120.035 120.400 0.003 0.000 2.365 334 K HA 0.161 4.493 4.320 0.020 0.000 0.195 334 K C 0.426 177.037 176.600 0.018 0.000 1.079 334 K CA 0.034 56.322 56.287 0.002 0.000 0.979 334 K CB 0.524 33.016 32.500 -0.014 0.000 0.929 334 K HN 0.008 nan 8.250 nan 0.000 0.523 335 V N 3.122 123.060 119.914 0.039 0.000 2.811 335 V HA 0.039 4.171 4.120 0.020 0.000 0.302 335 V C 0.318 176.429 176.094 0.028 0.000 1.063 335 V CA -0.067 62.268 62.300 0.058 0.000 1.088 335 V CB 1.131 33.035 31.823 0.135 0.000 0.982 335 V HN 0.446 nan 8.190 nan 0.000 0.485 336 S N 5.345 121.059 115.700 0.024 0.000 2.730 336 S HA 0.577 5.059 4.470 0.020 0.000 0.284 336 S C -0.359 174.239 174.600 -0.004 0.000 1.153 336 S CA -0.799 57.407 58.200 0.009 0.000 0.995 336 S CB 1.157 64.365 63.200 0.013 0.000 1.058 336 S HN 0.673 nan 8.310 nan 0.000 0.552 337 K N 1.221 121.617 120.400 -0.006 0.000 2.416 337 K HA 0.211 4.543 4.320 0.020 0.000 0.283 337 K C -0.528 176.068 176.600 -0.007 0.000 1.037 337 K CA 0.504 56.782 56.287 -0.014 0.000 0.995 337 K CB 0.227 32.729 32.500 0.003 0.000 0.938 337 K HN 0.527 nan 8.250 nan 0.000 0.475 338 K N 3.077 123.465 120.400 -0.020 0.000 2.646 338 K HA 0.095 4.426 4.320 0.020 0.000 0.210 338 K C -0.091 176.511 176.600 0.003 0.000 1.020 338 K CA -0.233 56.052 56.287 -0.004 0.000 1.040 338 K CB 1.220 33.720 32.500 0.000 0.000 1.253 338 K HN 0.734 nan 8.250 nan 0.000 0.532 339 T N -2.596 111.975 114.554 0.028 0.000 3.086 339 T HA 0.024 4.386 4.350 0.020 0.000 0.250 339 T C 1.794 176.540 174.700 0.076 0.000 1.074 339 T CA 0.485 62.619 62.100 0.056 0.000 0.988 339 T CB 0.277 69.186 68.868 0.068 0.000 0.988 339 T HN 0.463 nan 8.240 nan 0.000 0.530 340 G N 1.928 110.766 108.800 0.062 0.000 2.513 340 G HA2 -0.152 3.819 3.960 0.020 0.000 0.219 340 G HA3 -0.152 3.819 3.960 0.020 0.000 0.219 340 G C 1.795 176.770 174.900 0.126 0.000 1.160 340 G CA 0.906 46.053 45.100 0.079 0.000 0.767 340 G HN 0.729 nan 8.290 nan 0.000 0.571 341 A N -0.103 122.780 122.820 0.106 0.000 1.929 341 A HA 0.189 4.520 4.320 0.020 0.000 0.216 341 A C 2.345 180.072 177.584 0.239 0.000 1.176 341 A CA 1.580 53.709 52.037 0.153 0.000 0.628 341 A CB -0.345 18.704 19.000 0.082 0.000 0.816 341 A HN 0.413 nan 8.150 nan 0.000 0.444 342 L N 0.107 121.435 121.223 0.176 0.000 2.056 342 L HA -0.116 4.236 4.340 0.020 0.000 0.207 342 L C 1.563 178.576 176.870 0.237 0.000 1.078 342 L CA 2.231 57.190 54.840 0.199 0.000 0.749 342 L CB -0.611 41.545 42.059 0.162 0.000 0.901 342 L HN 0.319 nan 8.230 nan 0.000 0.433 343 D N -0.924 119.589 120.400 0.189 0.000 2.117 343 D HA -0.257 4.395 4.640 0.020 0.000 0.197 343 D C 2.032 178.435 176.300 0.172 0.000 0.987 343 D CA 1.547 55.639 54.000 0.154 0.000 0.829 343 D CB -0.367 40.508 40.800 0.125 0.000 0.961 343 D HN 0.394 nan 8.370 nan 0.000 0.460 344 F N 0.774 120.780 119.950 0.093 0.000 2.102 344 F HA -0.202 4.337 4.527 0.020 0.000 0.298 344 F C 2.142 178.002 175.800 0.102 0.000 1.105 344 F CA 1.037 59.085 58.000 0.081 0.000 1.239 344 F CB -0.475 38.573 39.000 0.080 0.000 0.991 344 F HN -0.106 nan 8.300 nan 0.000 0.474 345 F N 1.561 121.554 119.950 0.073 0.000 2.091 345 F HA -0.227 4.312 4.527 0.020 0.000 0.299 345 F C 2.269 178.003 175.800 -0.111 0.000 1.103 345 F CA 2.242 60.224 58.000 -0.030 0.000 1.228 345 F CB -0.653 38.383 39.000 0.060 0.000 0.984 345 F HN -0.115 nan 8.300 nan 0.000 0.477 346 K N 0.023 120.406 120.400 -0.028 0.000 2.147 346 K HA -0.162 4.169 4.320 0.020 0.000 0.205 346 K C 2.278 178.742 176.600 -0.227 0.000 1.049 346 K CA 1.559 57.765 56.287 -0.135 0.000 0.936 346 K CB -0.445 32.072 32.500 0.029 0.000 0.722 346 K HN 0.436 nan 8.250 nan 0.000 0.446 347 S N 0.900 116.463 115.700 -0.228 0.000 2.474 347 S HA -0.045 4.437 4.470 0.020 0.000 0.235 347 S C 1.842 176.252 174.600 -0.317 0.000 0.997 347 S CA 0.635 58.695 58.200 -0.233 0.000 0.949 347 S CB -0.350 62.730 63.200 -0.201 0.000 0.766 347 S HN 0.201 nan 8.310 nan 0.000 0.517 348 L N 0.883 121.835 121.223 -0.450 0.000 2.291 348 L HA 0.056 4.408 4.340 0.020 0.000 0.214 348 L C 0.507 177.195 176.870 -0.303 0.000 1.120 348 L CA 0.273 54.866 54.840 -0.411 0.000 0.799 348 L CB -0.893 40.877 42.059 -0.482 0.000 0.925 348 L HN 0.272 nan 8.230 nan 0.000 0.446 349 N N -0.109 118.405 118.700 -0.311 0.000 2.716 349 N HA -0.240 4.512 4.740 0.020 0.000 0.250 349 N C 0.946 176.331 175.510 -0.208 0.000 1.033 349 N CA 0.837 53.751 53.050 -0.226 0.000 0.727 349 N CB -0.750 37.648 38.487 -0.148 0.000 0.950 349 N HN 0.457 nan 8.380 nan 0.000 0.541 350 A N -0.267 122.384 122.820 -0.282 0.000 2.168 350 A HA 0.394 4.725 4.320 0.020 0.000 0.215 350 A C 1.506 179.019 177.584 -0.120 0.000 1.152 350 A CA 1.528 53.451 52.037 -0.190 0.000 0.716 350 A CB -0.217 18.660 19.000 -0.205 0.000 0.794 350 A HN 1.281 nan 8.150 nan 0.000 0.465 351 G N -0.658 108.067 108.800 -0.125 0.000 2.855 351 G HA2 -0.138 3.834 3.960 0.020 0.000 0.352 351 G HA3 -0.138 3.834 3.960 0.020 0.000 0.352 351 G C -0.504 174.395 174.900 -0.002 0.000 1.415 351 G CA -0.190 44.877 45.100 -0.054 0.000 0.871 351 G HN 0.417 nan 8.290 nan 0.000 0.543 352 E N -0.877 119.332 120.200 0.015 0.000 2.345 352 E HA 0.391 4.753 4.350 0.020 0.000 0.259 352 E C 0.678 177.265 176.600 -0.021 0.000 1.117 352 E CA -0.894 55.527 56.400 0.035 0.000 0.913 352 E CB 1.339 31.061 29.700 0.037 0.000 1.057 352 E HN 0.613 nan 8.360 nan 0.000 0.432 353 L N 1.846 123.018 121.223 -0.085 0.000 2.559 353 L HA -0.066 4.286 4.340 0.020 0.000 0.274 353 L C 0.493 177.298 176.870 -0.107 0.000 1.205 353 L CA 0.769 55.492 54.840 -0.196 0.000 0.907 353 L CB 0.076 41.861 42.059 -0.456 0.000 1.153 353 L HN 0.350 nan 8.230 nan 0.000 0.490 354 K N 5.849 126.197 120.400 -0.086 0.000 2.349 354 K HA 0.235 4.567 4.320 0.020 0.000 0.289 354 K C -0.775 175.796 176.600 -0.048 0.000 1.064 354 K CA -0.185 56.071 56.287 -0.052 0.000 0.947 354 K CB 0.334 32.810 32.500 -0.041 0.000 1.007 354 K HN 0.622 nan 8.250 nan 0.000 0.478 355 K N 2.403 122.783 120.400 -0.033 0.000 2.259 355 K HA 0.413 4.745 4.320 0.020 0.000 0.249 355 K C -0.748 175.843 176.600 -0.015 0.000 0.942 355 K CA -1.013 55.260 56.287 -0.024 0.000 0.816 355 K CB 1.965 34.454 32.500 -0.018 0.000 1.155 355 K HN 0.697 nan 8.250 nan 0.000 0.428 356 A N 1.457 124.270 122.820 -0.012 0.000 2.445 356 A HA 0.476 4.807 4.320 0.020 0.000 0.242 356 A C 0.014 177.595 177.584 -0.005 0.000 1.075 356 A CA -0.142 51.890 52.037 -0.009 0.000 0.777 356 A CB 0.210 19.206 19.000 -0.007 0.000 1.013 356 A HN 0.777 nan 8.150 nan 0.000 0.493 357 A N 2.873 125.691 122.820 -0.004 0.000 2.313 357 A HA 0.613 4.945 4.320 0.020 0.000 0.261 357 A C -2.192 175.392 177.584 0.000 0.000 1.090 357 A CA -1.351 50.685 52.037 -0.001 0.000 0.807 357 A CB -0.720 18.280 19.000 -0.001 0.000 1.055 357 A HN 0.678 nan 8.150 nan 0.000 0.492 358 P HA 0.230 nan 4.420 nan 0.000 0.262 358 P C -0.192 177.111 177.300 0.005 0.000 1.182 358 P CA 0.623 63.726 63.100 0.004 0.000 0.761 358 P CB 0.394 32.098 31.700 0.006 0.000 0.795 359 A N 2.816 125.640 122.820 0.007 0.000 2.313 359 A HA 0.242 4.574 4.320 0.020 0.000 0.261 359 A C 0.248 177.837 177.584 0.009 0.000 1.090 359 A CA -0.404 51.638 52.037 0.008 0.000 0.807 359 A CB 0.006 19.012 19.000 0.010 0.000 1.055 359 A HN 0.529 nan 8.150 nan 0.000 0.492 360 D N 0.979 121.384 120.400 0.008 0.000 2.434 360 D HA 0.171 4.823 4.640 0.020 0.000 0.252 360 D C -1.621 174.686 176.300 0.011 0.000 1.185 360 D CA -1.259 52.746 54.000 0.008 0.000 0.886 360 D CB 0.754 41.558 40.800 0.006 0.000 1.148 360 D HN 0.102 nan 8.370 nan 0.000 0.483 361 P HA -0.132 nan 4.420 nan 0.000 0.219 361 P C 0.871 178.180 177.300 0.015 0.000 1.146 361 P CA 1.144 64.253 63.100 0.016 0.000 0.808 361 P CB 0.096 31.805 31.700 0.015 0.000 0.779 362 S N -2.228 113.479 115.700 0.011 0.000 2.548 362 S HA 0.355 4.837 4.470 0.020 0.000 0.215 362 S C 1.062 175.666 174.600 0.007 0.000 0.976 362 S CA -0.207 57.998 58.200 0.008 0.000 0.908 362 S CB -0.567 62.635 63.200 0.004 0.000 0.781 362 S HN 0.099 nan 8.310 nan 0.000 0.519 363 A N 2.828 125.653 122.820 0.009 0.000 2.386 363 A HA 0.584 4.916 4.320 0.020 0.000 0.248 363 A C -2.536 175.056 177.584 0.014 0.000 1.082 363 A CA -1.548 50.495 52.037 0.009 0.000 0.789 363 A CB -0.522 18.484 19.000 0.009 0.000 1.025 363 A HN 0.227 nan 8.150 nan 0.000 0.490 364 P HA 0.098 nan 4.420 nan 0.000 0.264 364 P C -0.274 177.045 177.300 0.032 0.000 1.183 364 P CA -0.106 63.007 63.100 0.021 0.000 0.763 364 P CB 0.216 31.926 31.700 0.018 0.000 0.807 365 L N 5.584 126.837 121.223 0.049 0.000 2.490 365 L HA 0.167 4.519 4.340 0.020 0.000 0.274 365 L C -0.089 176.811 176.870 0.050 0.000 1.201 365 L CA 0.374 55.248 54.840 0.056 0.000 0.869 365 L CB 0.153 42.263 42.059 0.085 0.000 1.123 365 L HN 0.230 nan 8.230 nan 0.000 0.484 366 V N 1.998 121.933 119.914 0.035 0.000 3.074 366 V HA 0.533 4.665 4.120 0.020 0.000 0.314 366 V C 0.803 176.909 176.094 0.019 0.000 1.117 366 V CA -0.530 61.786 62.300 0.027 0.000 1.014 366 V CB 1.511 33.345 31.823 0.018 0.000 1.057 366 V HN 0.799 nan 8.190 nan 0.000 0.438 367 N N 1.900 120.608 118.700 0.015 0.000 2.061 367 N HA -0.175 4.577 4.740 0.020 0.000 0.193 367 N C 1.679 177.188 175.510 -0.001 0.000 1.030 367 N CA 2.634 55.688 53.050 0.008 0.000 0.856 367 N CB -0.282 38.211 38.487 0.009 0.000 1.023 367 N HN 1.008 nan 8.380 nan 0.000 0.424 368 A N -0.217 122.602 122.820 -0.000 0.000 1.972 368 A HA -0.142 4.190 4.320 0.020 0.000 0.219 368 A C 2.121 179.698 177.584 -0.011 0.000 1.169 368 A CA 1.849 53.883 52.037 -0.005 0.000 0.635 368 A CB -0.693 18.304 19.000 -0.004 0.000 0.810 368 A HN 0.525 nan 8.150 nan 0.000 0.446 369 E N 0.273 120.468 120.200 -0.007 0.000 2.112 369 E HA -0.058 4.303 4.350 0.020 0.000 0.190 369 E C 1.655 178.240 176.600 -0.024 0.000 0.979 369 E CA 1.025 57.420 56.400 -0.007 0.000 0.814 369 E CB -0.380 29.324 29.700 0.007 0.000 0.762 369 E HN 0.635 nan 8.360 nan 0.000 0.460 370 I N 0.613 121.165 120.570 -0.031 0.000 2.142 370 I HA -0.275 3.907 4.170 0.020 0.000 0.240 370 I C 2.429 178.460 176.117 -0.142 0.000 1.078 370 I CA 1.190 62.443 61.300 -0.078 0.000 1.343 370 I CB -0.530 37.432 38.000 -0.063 0.000 1.046 370 I HN 0.209 nan 8.210 nan 0.000 0.405 371 A N 0.688 123.452 122.820 -0.094 0.000 1.940 371 A HA -0.269 4.062 4.320 0.020 0.000 0.219 371 A C 2.457 179.992 177.584 -0.082 0.000 1.176 371 A CA 1.914 53.897 52.037 -0.089 0.000 0.631 371 A CB -0.727 18.254 19.000 -0.031 0.000 0.814 371 A HN 0.375 nan 8.150 nan 0.000 0.446 372 R N -0.532 119.935 120.500 -0.056 0.000 2.073 372 R HA -0.169 4.183 4.340 0.020 0.000 0.234 372 R C 2.325 178.595 176.300 -0.050 0.000 1.134 372 R CA 1.863 57.940 56.100 -0.038 0.000 0.952 372 R CB -0.296 29.992 30.300 -0.020 0.000 0.850 372 R HN 0.703 nan 8.270 nan 0.000 0.433 373 Q N -0.376 119.383 119.800 -0.069 0.000 2.172 373 Q HA -0.076 4.276 4.340 0.020 0.000 0.200 373 Q C 2.155 178.089 176.000 -0.110 0.000 0.964 373 Q CA 1.305 57.073 55.803 -0.059 0.000 0.855 373 Q CB 0.232 28.954 28.738 -0.026 0.000 0.918 373 Q HN 0.221 nan 8.270 nan 0.000 0.444 374 V N 1.229 120.994 119.914 -0.250 0.000 2.358 374 V HA -0.256 3.876 4.120 0.020 0.000 0.246 374 V C 2.158 178.175 176.094 -0.128 0.000 1.047 374 V CA 2.006 64.110 62.300 -0.326 0.000 1.035 374 V CB -0.508 30.991 31.823 -0.540 0.000 0.658 374 V HN 0.403 nan 8.190 nan 0.000 0.452 375 E N 0.419 120.564 120.200 -0.091 0.000 2.160 375 E HA -0.229 4.132 4.350 0.020 0.000 0.195 375 E C 2.090 178.683 176.600 -0.012 0.000 0.991 375 E CA 1.300 57.679 56.400 -0.035 0.000 0.810 375 E CB -0.209 29.481 29.700 -0.016 0.000 0.742 375 E HN 0.588 nan 8.360 nan 0.000 0.466 376 A N 0.371 123.183 122.820 -0.013 0.000 2.168 376 A HA -0.031 4.301 4.320 0.020 0.000 0.215 376 A C 1.903 179.498 177.584 0.020 0.000 1.152 376 A CA 0.502 52.544 52.037 0.007 0.000 0.716 376 A CB -0.219 18.787 19.000 0.009 0.000 0.794 376 A HN 0.296 nan 8.150 nan 0.000 0.465 377 L N -0.314 120.923 121.223 0.023 0.000 2.558 377 L HA 0.173 4.525 4.340 0.020 0.000 0.225 377 L C 0.038 176.932 176.870 0.040 0.000 1.128 377 L CA -0.212 54.656 54.840 0.048 0.000 0.868 377 L CB -0.171 41.941 42.059 0.088 0.000 1.006 377 L HN 0.279 nan 8.230 nan 0.000 0.454 378 L N 0.997 122.234 121.223 0.024 0.000 2.410 378 L HA 0.156 4.508 4.340 0.020 0.000 0.273 378 L C 0.592 177.475 176.870 0.020 0.000 1.144 378 L CA 0.104 54.956 54.840 0.020 0.000 0.863 378 L CB 0.524 42.589 42.059 0.011 0.000 1.140 378 L HN 0.174 nan 8.230 nan 0.000 0.463 379 T N -0.337 114.229 114.554 0.021 0.000 2.888 379 T HA 0.434 4.796 4.350 0.020 0.000 0.288 379 T C -2.262 172.445 174.700 0.012 0.000 1.063 379 T CA -1.957 60.153 62.100 0.017 0.000 1.010 379 T CB 2.024 70.904 68.868 0.021 0.000 1.214 379 T HN 0.182 nan 8.240 nan 0.000 0.533 380 P HA 0.038 nan 4.420 nan 0.000 0.226 380 P C 0.654 177.958 177.300 0.008 0.000 1.146 380 P CA 0.850 63.951 63.100 0.001 0.000 0.773 380 P CB -0.040 31.658 31.700 -0.003 0.000 0.772 381 N N -1.644 117.066 118.700 0.015 0.000 2.238 381 N HA 0.040 4.791 4.740 0.020 0.000 0.222 381 N C -0.581 174.952 175.510 0.037 0.000 1.133 381 N CA 0.087 53.151 53.050 0.023 0.000 0.854 381 N CB 0.063 38.562 38.487 0.020 0.000 1.041 381 N HN -0.152 nan 8.380 nan 0.000 0.510 382 T N -0.420 114.154 114.554 0.034 0.000 2.895 382 T HA 0.448 4.809 4.350 0.020 0.000 0.283 382 T C -0.529 174.189 174.700 0.030 0.000 1.014 382 T CA -0.280 61.842 62.100 0.038 0.000 1.037 382 T CB 1.700 70.585 68.868 0.030 0.000 1.006 382 T HN -0.088 nan 8.240 nan 0.000 0.468 383 T N 2.212 116.779 114.554 0.022 0.000 2.848 383 T HA 0.513 4.874 4.350 0.020 0.000 0.285 383 T C -0.498 174.141 174.700 -0.102 0.000 0.995 383 T CA -0.507 61.558 62.100 -0.058 0.000 0.970 383 T CB 1.239 70.033 68.868 -0.123 0.000 0.976 383 T HN 0.326 nan 8.240 nan 0.000 0.441 384 V N 4.944 124.784 119.914 -0.122 0.000 2.398 384 V HA 0.436 4.567 4.120 0.020 0.000 0.286 384 V C -0.187 175.809 176.094 -0.164 0.000 1.026 384 V CA -0.914 61.322 62.300 -0.107 0.000 0.868 384 V CB 1.282 33.055 31.823 -0.082 0.000 0.982 384 V HN 0.725 nan 8.190 nan 0.000 0.443 385 I N 4.499 124.990 120.570 -0.132 0.000 2.304 385 I HA 0.546 4.727 4.170 0.020 0.000 0.291 385 I C 0.480 176.609 176.117 0.019 0.000 1.018 385 I CA -0.161 61.078 61.300 -0.102 0.000 1.260 385 I CB 1.207 39.087 38.000 -0.201 0.000 1.390 385 I HN 0.681 nan 8.210 nan 0.000 0.475 386 A N 5.790 128.675 122.820 0.109 0.000 2.273 386 A HA 0.536 4.868 4.320 0.020 0.000 0.315 386 A C -0.032 177.839 177.584 0.477 0.000 1.256 386 A CA -0.579 51.581 52.037 0.206 0.000 0.851 386 A CB 0.808 19.853 19.000 0.075 0.000 1.172 386 A HN 0.657 nan 8.150 nan 0.000 0.508 387 E N 1.665 122.072 120.200 0.345 0.000 2.373 387 E HA 0.349 4.710 4.350 0.020 0.000 0.263 387 E C 0.100 176.697 176.600 -0.005 0.000 1.073 387 E CA 0.146 56.728 56.400 0.304 0.000 0.894 387 E CB 0.543 30.342 29.700 0.166 0.000 1.008 387 E HN 0.545 nan 8.360 nan 0.000 0.420 388 T N 2.673 117.084 114.554 -0.238 0.000 2.908 388 T HA 0.472 4.834 4.350 0.020 0.000 0.301 388 T C 0.219 174.483 174.700 -0.728 0.000 1.019 388 T CA 0.940 62.381 62.100 -1.098 0.000 1.152 388 T CB -0.108 68.371 68.868 -0.647 0.000 0.966 388 T HN 0.715 nan 8.240 nan 0.000 0.540 389 G N 3.089 111.384 108.800 -0.842 0.000 2.325 389 G HA2 -0.026 3.945 3.960 0.020 0.000 0.285 389 G HA3 -0.026 3.945 3.960 0.020 0.000 0.285 389 G C 0.194 175.055 174.900 -0.066 0.000 1.303 389 G CA -0.125 44.794 45.100 -0.302 0.000 0.970 389 G HN 0.510 nan 8.290 nan 0.000 0.490 390 D N -0.156 120.283 120.400 0.065 0.000 2.263 390 D HA 0.001 4.653 4.640 0.020 0.000 0.208 390 D C 2.462 178.910 176.300 0.247 0.000 0.971 390 D CA 1.881 56.006 54.000 0.209 0.000 0.867 390 D CB -0.030 40.828 40.800 0.097 0.000 0.929 390 D HN 0.276 nan 8.370 nan 0.000 0.492 391 S N -0.379 115.406 115.700 0.142 0.000 2.402 391 S HA -0.167 4.314 4.470 0.020 0.000 0.233 391 S C 1.466 176.251 174.600 0.310 0.000 1.030 391 S CA 0.642 58.945 58.200 0.172 0.000 1.003 391 S CB -0.311 62.963 63.200 0.123 0.000 0.813 391 S HN 0.463 nan 8.310 nan 0.000 0.477 392 W N 1.191 122.549 121.300 0.097 0.000 2.318 392 W HA -0.077 4.594 4.660 0.018 0.000 0.313 392 W C 1.830 178.289 176.519 -0.099 0.000 1.221 392 W CA 0.513 57.837 57.345 -0.034 0.000 1.266 392 W CB -1.368 27.805 29.460 -0.478 0.000 1.150 392 W HN 0.351 nan 8.180 nan 0.000 0.496 393 F N 0.056 120.191 119.950 0.310 0.000 2.293 393 F HA -0.116 4.423 4.527 0.019 0.000 0.297 393 F C 2.186 178.085 175.800 0.166 0.000 1.089 393 F CA 1.045 59.164 58.000 0.198 0.000 1.377 393 F CB -1.057 37.979 39.000 0.060 0.000 1.051 393 F HN -0.187 nan 8.300 nan 0.000 0.511 394 N N 0.674 119.552 118.700 0.295 0.000 2.084 394 N HA -0.135 4.617 4.740 0.020 0.000 0.190 394 N C 2.093 177.694 175.510 0.151 0.000 1.030 394 N CA 1.430 54.585 53.050 0.175 0.000 0.849 394 N CB -0.682 37.871 38.487 0.110 0.000 1.012 394 N HN 0.264 nan 8.380 nan 0.000 0.423 395 A N 0.811 123.732 122.820 0.168 0.000 1.933 395 A HA -0.180 4.152 4.320 0.020 0.000 0.218 395 A C 2.198 179.880 177.584 0.165 0.000 1.175 395 A CA 1.480 53.587 52.037 0.117 0.000 0.628 395 A CB -0.595 18.438 19.000 0.055 0.000 0.814 395 A HN 0.241 nan 8.150 nan 0.000 0.444 396 Q N 0.004 119.956 119.800 0.254 0.000 2.226 396 Q HA -0.076 4.276 4.340 0.020 0.000 0.204 396 Q C 1.915 178.116 176.000 0.334 0.000 0.975 396 Q CA 1.569 57.535 55.803 0.272 0.000 0.866 396 Q CB -0.259 28.643 28.738 0.274 0.000 0.915 396 Q HN 0.676 nan 8.270 nan 0.000 0.440 397 R N -1.064 119.599 120.500 0.273 0.000 2.299 397 R HA 0.168 4.520 4.340 0.020 0.000 0.197 397 R C 0.064 176.476 176.300 0.187 0.000 0.971 397 R CA 0.025 56.258 56.100 0.222 0.000 1.030 397 R CB 0.084 30.454 30.300 0.116 0.000 0.932 397 R HN 0.281 nan 8.270 nan 0.000 0.477 398 M N 1.340 121.041 119.600 0.169 0.000 2.185 398 M HA 0.122 4.614 4.480 0.020 0.000 0.357 398 M C 0.048 176.437 176.300 0.149 0.000 1.260 398 M CA -0.436 54.933 55.300 0.115 0.000 1.124 398 M CB 1.121 33.757 32.600 0.059 0.000 1.600 398 M HN -0.347 nan 8.290 nan 0.000 0.467 399 K N 4.081 124.557 120.400 0.128 0.000 2.349 399 K HA 0.378 4.710 4.320 0.020 0.000 0.288 399 K C -1.400 175.246 176.600 0.076 0.000 1.058 399 K CA 0.146 56.514 56.287 0.134 0.000 0.953 399 K CB 0.200 32.775 32.500 0.124 0.000 0.997 399 K HN 0.615 nan 8.250 nan 0.000 0.477 400 L N 7.741 128.998 121.223 0.057 0.000 2.275 400 L HA 0.435 4.787 4.340 0.020 0.000 0.288 400 L C -1.973 174.899 176.870 0.003 0.000 1.046 400 L CA -2.396 52.453 54.840 0.015 0.000 0.805 400 L CB 1.394 43.444 42.059 -0.015 0.000 1.193 400 L HN 0.571 nan 8.230 nan 0.000 0.426 401 P HA 0.076 nan 4.420 nan 0.000 0.271 401 P C -0.815 176.471 177.300 -0.024 0.000 1.218 401 P CA -0.477 62.620 63.100 -0.004 0.000 0.780 401 P CB 0.374 32.075 31.700 0.002 0.000 0.901 402 N N 1.382 120.060 118.700 -0.036 0.000 2.357 402 N HA 0.231 4.983 4.740 0.020 0.000 0.257 402 N C 1.587 177.072 175.510 -0.042 0.000 1.250 402 N CA 1.801 54.816 53.050 -0.058 0.000 0.862 402 N CB -0.270 38.176 38.487 -0.069 0.000 1.066 402 N HN 0.752 nan 8.380 nan 0.000 0.468 403 G N 0.149 108.923 108.800 -0.043 0.000 2.313 403 G HA2 -0.196 3.776 3.960 0.020 0.000 0.215 403 G HA3 -0.196 3.776 3.960 0.020 0.000 0.215 403 G C 0.230 175.125 174.900 -0.008 0.000 1.023 403 G CA 0.059 45.144 45.100 -0.025 0.000 0.626 403 G HN 0.899 nan 8.290 nan 0.000 0.503 404 A N 1.254 124.068 122.820 -0.010 0.000 2.462 404 A HA 0.664 4.996 4.320 0.020 0.000 0.243 404 A C 0.606 178.188 177.584 -0.004 0.000 1.076 404 A CA 0.453 52.488 52.037 -0.003 0.000 0.773 404 A CB 0.295 19.291 19.000 -0.007 0.000 1.010 404 A HN 0.443 nan 8.150 nan 0.000 0.493 405 R N 0.913 121.412 120.500 -0.000 0.000 2.740 405 R HA 0.650 5.001 4.340 0.020 0.000 0.282 405 R C -1.373 174.887 176.300 -0.066 0.000 0.969 405 R CA -0.746 55.354 56.100 0.000 0.000 0.918 405 R CB 1.636 31.965 30.300 0.048 0.000 1.175 405 R HN 0.427 nan 8.270 nan 0.000 0.464 406 V N 2.202 122.057 119.914 -0.098 0.000 2.540 406 V HA 0.327 4.459 4.120 0.020 0.000 0.302 406 V C -0.318 175.641 176.094 -0.225 0.000 1.035 406 V CA -0.826 61.337 62.300 -0.229 0.000 0.873 406 V CB 2.266 33.880 31.823 -0.348 0.000 0.992 406 V HN 0.533 nan 8.190 nan 0.000 0.428 407 E N 3.312 123.378 120.200 -0.225 0.000 2.158 407 E HA 0.512 4.873 4.350 0.020 0.000 0.271 407 E C -1.621 174.980 176.600 0.001 0.000 0.911 407 E CA -0.410 55.968 56.400 -0.037 0.000 0.767 407 E CB 2.234 31.965 29.700 0.051 0.000 1.120 407 E HN 0.536 nan 8.360 nan 0.000 0.405 408 Y N 0.388 120.705 120.300 0.027 0.000 2.524 408 Y HA 0.230 4.792 4.550 0.019 0.000 0.344 408 Y C 0.618 176.289 175.900 -0.381 0.000 1.012 408 Y CA -0.879 57.137 58.100 -0.141 0.000 1.068 408 Y CB 1.801 40.059 38.460 -0.337 0.000 1.249 408 Y HN 0.400 nan 8.280 nan 0.000 0.468 409 E N 3.354 123.310 120.200 -0.407 0.000 3.588 409 E HA 0.212 4.574 4.350 0.020 0.000 0.213 409 E C -0.024 176.478 176.600 -0.165 0.000 1.168 409 E CA 0.070 56.105 56.400 -0.607 0.000 1.254 409 E CB 0.174 28.945 29.700 -1.547 0.000 1.302 409 E HN 0.840 nan 8.360 nan 0.000 0.429 410 M N 0.564 120.029 119.600 -0.226 0.000 2.514 410 M HA -0.051 4.441 4.480 0.020 0.000 0.258 410 M C 1.895 178.144 176.300 -0.085 0.000 1.119 410 M CA 0.709 55.825 55.300 -0.307 0.000 1.111 410 M CB 0.350 32.437 32.600 -0.854 0.000 1.390 410 M HN 0.174 nan 8.290 nan 0.000 0.475 411 Q N 0.082 119.863 119.800 -0.031 0.000 2.089 411 Q HA -0.113 4.239 4.340 0.020 0.000 0.195 411 Q C 1.787 177.900 176.000 0.189 0.000 0.963 411 Q CA 1.580 57.415 55.803 0.053 0.000 0.834 411 Q CB -0.267 28.506 28.738 0.059 0.000 0.906 411 Q HN 0.629 nan 8.270 nan 0.000 0.452 412 W N 0.364 121.658 121.300 -0.010 0.000 2.444 412 W HA 0.091 4.758 4.660 0.012 0.000 0.308 412 W C 0.562 177.132 176.519 0.085 0.000 1.183 412 W CA 1.424 58.798 57.345 0.049 0.000 1.340 412 W CB -0.007 29.499 29.460 0.078 0.000 1.138 412 W HN 0.375 nan 8.180 nan 0.000 0.510 413 G N 1.333 110.261 108.800 0.214 0.000 2.272 413 G HA2 -0.323 3.649 3.960 0.020 0.000 0.280 413 G HA3 -0.323 3.649 3.960 0.020 0.000 0.280 413 G C -0.213 174.723 174.900 0.060 0.000 1.067 413 G CA 0.362 45.577 45.100 0.192 0.000 0.902 413 G HN 0.562 nan 8.290 nan 0.000 0.500 414 H N 0.863 119.942 119.070 0.014 0.000 2.846 414 H HA 0.390 4.957 4.556 0.018 0.000 0.278 414 H C 1.429 176.787 175.328 0.050 0.000 1.117 414 H CA -0.213 55.857 56.048 0.036 0.000 1.406 414 H CB 0.072 30.013 29.762 0.298 0.000 1.445 414 H HN 0.632 nan 8.280 nan 0.000 0.469 415 I N 1.304 121.891 120.570 0.028 0.000 2.752 415 I HA 0.214 4.395 4.170 0.020 0.000 0.287 415 I C 1.230 177.490 176.117 0.238 0.000 1.188 415 I CA 0.829 62.169 61.300 0.066 0.000 1.427 415 I CB 0.558 38.502 38.000 -0.093 0.000 1.365 415 I HN 0.743 nan 8.210 nan 0.000 0.585 416 G N 4.599 113.510 108.800 0.185 0.000 2.258 416 G HA2 -0.345 3.627 3.960 0.020 0.000 0.233 416 G HA3 -0.345 3.627 3.960 0.020 0.000 0.233 416 G C 0.447 175.383 174.900 0.061 0.000 1.006 416 G CA 0.505 45.699 45.100 0.158 0.000 0.620 416 G HN 1.109 nan 8.290 nan 0.000 0.511 417 W N 2.818 123.970 121.300 -0.245 0.000 2.305 417 W HA -0.186 4.486 4.660 0.019 0.000 0.308 417 W C 2.579 178.935 176.519 -0.272 0.000 1.226 417 W CA 3.648 60.584 57.345 -0.682 0.000 1.253 417 W CB -0.532 28.538 29.460 -0.650 0.000 1.146 417 W HN 0.736 nan 8.180 nan 0.000 0.507 418 S N -0.230 115.319 115.700 -0.252 0.000 2.399 418 S HA -0.197 4.285 4.470 0.020 0.000 0.231 418 S C 1.676 176.033 174.600 -0.405 0.000 1.022 418 S CA 1.617 59.466 58.200 -0.585 0.000 0.983 418 S CB -1.021 62.128 63.200 -0.085 0.000 0.803 418 S HN 0.194 nan 8.310 nan 0.000 0.480 419 V N 3.311 123.113 119.914 -0.186 0.000 2.244 419 V HA -0.023 4.109 4.120 0.020 0.000 0.244 419 V C -0.346 175.698 176.094 -0.084 0.000 1.042 419 V CA 1.702 63.954 62.300 -0.079 0.000 1.006 419 V CB -1.795 29.999 31.823 -0.049 0.000 0.641 419 V HN 0.378 nan 8.190 nan 0.000 0.446 420 P HA -0.108 nan 4.420 nan 0.000 0.217 420 P C 1.609 178.876 177.300 -0.055 0.000 1.150 420 P CA 2.031 65.137 63.100 0.010 0.000 0.832 420 P CB -0.153 31.593 31.700 0.077 0.000 0.787 421 A N 0.288 122.903 122.820 -0.341 0.000 1.933 421 A HA -0.064 4.268 4.320 0.020 0.000 0.218 421 A C 2.376 179.818 177.584 -0.237 0.000 1.175 421 A CA 2.038 53.816 52.037 -0.432 0.000 0.628 421 A CB -1.502 16.778 19.000 -1.201 0.000 0.814 421 A HN 0.209 nan 8.150 nan 0.000 0.444 422 A N -1.027 121.654 122.820 -0.232 0.000 1.898 422 A HA 0.015 4.347 4.320 0.020 0.000 0.216 422 A C 2.000 179.636 177.584 0.086 0.000 1.181 422 A CA 1.534 53.528 52.037 -0.071 0.000 0.620 422 A CB -0.697 18.265 19.000 -0.064 0.000 0.819 422 A HN 0.691 nan 8.150 nan 0.000 0.442 423 F N 1.341 121.266 119.950 -0.041 0.000 2.046 423 F HA -0.071 4.467 4.527 0.019 0.000 0.297 423 F C 2.300 178.136 175.800 0.061 0.000 1.123 423 F CA 1.729 59.734 58.000 0.009 0.000 1.199 423 F CB -0.939 38.052 39.000 -0.014 0.000 0.972 423 F HN 0.177 nan 8.300 nan 0.000 0.474 424 G N -1.443 107.239 108.800 -0.197 0.000 2.418 424 G HA2 -0.357 3.615 3.960 0.020 0.000 0.217 424 G HA3 -0.357 3.615 3.960 0.020 0.000 0.217 424 G C 1.648 176.555 174.900 0.011 0.000 1.158 424 G CA 0.964 45.936 45.100 -0.213 0.000 0.771 424 G HN 0.531 nan 8.290 nan 0.000 0.545 425 Y N 1.839 122.085 120.300 -0.091 0.000 2.181 425 Y HA 0.036 4.597 4.550 0.019 0.000 0.288 425 Y C 2.919 178.759 175.900 -0.100 0.000 1.146 425 Y CA 1.424 59.474 58.100 -0.083 0.000 1.164 425 Y CB -0.198 38.221 38.460 -0.069 0.000 0.982 425 Y HN 0.244 nan 8.280 nan 0.000 0.515 426 A N -0.988 121.885 122.820 0.089 0.000 1.969 426 A HA -0.111 4.221 4.320 0.020 0.000 0.218 426 A C 2.277 179.798 177.584 -0.105 0.000 1.169 426 A CA 1.672 53.724 52.037 0.027 0.000 0.635 426 A CB -1.181 17.863 19.000 0.074 0.000 0.810 426 A HN 0.324 nan 8.150 nan 0.000 0.445 427 V N -0.244 119.550 119.914 -0.199 0.000 2.343 427 V HA -0.167 3.965 4.120 0.020 0.000 0.247 427 V C 2.708 178.645 176.094 -0.262 0.000 1.051 427 V CA 1.987 64.115 62.300 -0.287 0.000 1.036 427 V CB -1.170 30.403 31.823 -0.418 0.000 0.654 427 V HN 0.606 nan 8.190 nan 0.000 0.451 428 G N -0.924 107.717 108.800 -0.265 0.000 2.464 428 G HA2 0.193 4.165 3.960 0.020 0.000 0.217 428 G HA3 0.193 4.165 3.960 0.020 0.000 0.217 428 G C 0.750 175.398 174.900 -0.420 0.000 1.138 428 G CA 0.747 45.538 45.100 -0.515 0.000 0.793 428 G HN 0.671 nan 8.290 nan 0.000 0.539 429 A N 0.316 122.903 122.820 -0.387 0.000 3.355 429 A HA 0.650 4.982 4.320 0.020 0.000 0.290 429 A C -1.624 175.883 177.584 -0.127 0.000 0.973 429 A CA -0.792 51.068 52.037 -0.295 0.000 0.933 429 A CB 1.045 19.766 19.000 -0.465 0.000 1.138 429 A HN 0.044 nan 8.150 nan 0.000 0.490 430 P HA -0.162 nan 4.420 nan 0.000 0.223 430 P C 1.384 178.679 177.300 -0.007 0.000 1.151 430 P CA 1.198 64.281 63.100 -0.029 0.000 0.787 430 P CB 0.279 31.968 31.700 -0.018 0.000 0.788 431 E N 0.508 120.697 120.200 -0.019 0.000 2.347 431 E HA -0.103 4.258 4.350 0.020 0.000 0.196 431 E C 0.551 177.158 176.600 0.011 0.000 1.008 431 E CA 0.616 57.013 56.400 -0.005 0.000 0.852 431 E CB -0.310 29.381 29.700 -0.016 0.000 0.783 431 E HN 0.271 nan 8.360 nan 0.000 0.505 432 R N 0.935 121.449 120.500 0.024 0.000 2.528 432 R HA 0.329 4.681 4.340 0.020 0.000 0.271 432 R C 0.352 176.691 176.300 0.064 0.000 1.056 432 R CA -0.712 55.421 56.100 0.055 0.000 1.117 432 R CB 1.022 31.385 30.300 0.105 0.000 1.085 432 R HN -0.022 nan 8.270 nan 0.000 0.530 433 R N 2.247 122.784 120.500 0.062 0.000 2.291 433 R HA 0.049 4.400 4.340 0.020 0.000 0.333 433 R C -0.928 175.415 176.300 0.072 0.000 1.082 433 R CA -0.108 56.029 56.100 0.061 0.000 0.948 433 R CB 0.152 30.484 30.300 0.054 0.000 1.009 433 R HN 0.477 nan 8.270 nan 0.000 0.460 434 N N 5.962 124.708 118.700 0.077 0.000 2.425 434 N HA 0.296 5.048 4.740 0.020 0.000 0.268 434 N C -0.711 174.832 175.510 0.056 0.000 0.991 434 N CA -0.245 52.849 53.050 0.074 0.000 0.931 434 N CB 1.578 40.135 38.487 0.117 0.000 1.130 434 N HN 0.520 nan 8.380 nan 0.000 0.493 435 I N 2.266 122.862 120.570 0.044 0.000 2.436 435 I HA 0.288 4.469 4.170 0.020 0.000 0.289 435 I C -0.667 175.488 176.117 0.063 0.000 1.010 435 I CA -1.004 60.351 61.300 0.092 0.000 1.098 435 I CB 2.053 40.146 38.000 0.155 0.000 1.266 435 I HN 0.157 nan 8.210 nan 0.000 0.434 436 L N 7.613 128.889 121.223 0.088 0.000 2.305 436 L HA 0.554 4.906 4.340 0.020 0.000 0.284 436 L C -0.889 176.068 176.870 0.145 0.000 1.013 436 L CA -0.134 54.747 54.840 0.068 0.000 0.819 436 L CB 1.314 43.399 42.059 0.043 0.000 1.227 436 L HN 0.554 nan 8.230 nan 0.000 0.417 437 M N 6.148 125.822 119.600 0.123 0.000 2.066 437 M HA 0.487 4.979 4.480 0.020 0.000 0.340 437 M C -1.299 175.062 176.300 0.102 0.000 1.053 437 M CA -0.514 54.867 55.300 0.134 0.000 0.983 437 M CB 1.627 34.283 32.600 0.094 0.000 1.520 437 M HN 0.511 nan 8.290 nan 0.000 0.428 438 V N 3.439 123.399 119.914 0.076 0.000 2.760 438 V HA 0.838 4.970 4.120 0.020 0.000 0.309 438 V C -0.149 175.940 176.094 -0.008 0.000 1.077 438 V CA -0.337 62.000 62.300 0.062 0.000 0.910 438 V CB 2.261 34.155 31.823 0.119 0.000 1.008 438 V HN 0.894 nan 8.190 nan 0.000 0.424 439 G N 3.307 112.102 108.800 -0.007 0.000 2.507 439 G HA2 0.316 4.287 3.960 0.020 0.000 0.271 439 G HA3 0.316 4.287 3.960 0.020 0.000 0.271 439 G C 0.677 175.517 174.900 -0.100 0.000 1.189 439 G CA 0.392 45.459 45.100 -0.056 0.000 0.859 439 G HN 0.937 nan 8.290 nan 0.000 0.542 440 D N 0.529 120.807 120.400 -0.203 0.000 2.144 440 D HA -0.125 4.527 4.640 0.020 0.000 0.199 440 D C 2.183 178.430 176.300 -0.088 0.000 0.984 440 D CA 1.451 55.248 54.000 -0.338 0.000 0.834 440 D CB -0.919 39.651 40.800 -0.384 0.000 0.955 440 D HN 0.474 nan 8.370 nan 0.000 0.465 441 G N 0.369 109.204 108.800 0.057 0.000 2.421 441 G HA2 -0.253 3.718 3.960 0.020 0.000 0.216 441 G HA3 -0.253 3.718 3.960 0.020 0.000 0.216 441 G C 1.889 176.888 174.900 0.165 0.000 1.171 441 G CA 1.238 46.489 45.100 0.252 0.000 0.775 441 G HN 0.371 nan 8.290 nan 0.000 0.543 442 S N 0.251 116.005 115.700 0.090 0.000 2.368 442 S HA -0.073 4.409 4.470 0.020 0.000 0.224 442 S C 1.891 176.560 174.600 0.115 0.000 1.029 442 S CA 0.938 59.183 58.200 0.075 0.000 0.988 442 S CB -0.374 62.862 63.200 0.059 0.000 0.838 442 S HN 0.376 nan 8.310 nan 0.000 0.462 443 F N 2.546 122.470 119.950 -0.043 0.000 2.161 443 F HA -0.155 4.384 4.527 0.020 0.000 0.300 443 F C 2.332 178.147 175.800 0.024 0.000 1.089 443 F CA 1.413 59.398 58.000 -0.025 0.000 1.282 443 F CB -0.366 38.562 39.000 -0.119 0.000 1.010 443 F HN 0.205 nan 8.300 nan 0.000 0.485 444 Q N -0.326 119.474 119.800 -0.000 0.000 2.291 444 Q HA -0.170 4.182 4.340 0.020 0.000 0.205 444 Q C 2.053 178.121 176.000 0.112 0.000 0.970 444 Q CA 1.179 56.934 55.803 -0.080 0.000 0.876 444 Q CB -0.216 28.391 28.738 -0.217 0.000 0.935 444 Q HN 0.414 nan 8.270 nan 0.000 0.455 445 L N -0.275 121.002 121.223 0.091 0.000 2.156 445 L HA -0.083 4.269 4.340 0.020 0.000 0.208 445 L C 1.836 178.780 176.870 0.123 0.000 1.095 445 L CA 1.631 56.555 54.840 0.141 0.000 0.770 445 L CB 0.106 42.268 42.059 0.172 0.000 0.914 445 L HN 0.261 nan 8.230 nan 0.000 0.439 446 T N -6.027 108.543 114.554 0.028 0.000 3.403 446 T HA 0.360 4.722 4.350 0.020 0.000 0.308 446 T C 1.387 175.996 174.700 -0.151 0.000 0.952 446 T CA 0.206 62.302 62.100 -0.007 0.000 0.970 446 T CB 0.098 68.982 68.868 0.028 0.000 1.189 446 T HN 0.033 nan 8.240 nan 0.000 0.528 447 A N 2.681 125.352 122.820 -0.249 0.000 1.986 447 A HA -0.198 4.133 4.320 0.020 0.000 0.220 447 A C 2.472 179.972 177.584 -0.139 0.000 1.171 447 A CA 1.805 53.541 52.037 -0.501 0.000 0.640 447 A CB -0.593 18.232 19.000 -0.291 0.000 0.811 447 A HN 0.700 nan 8.150 nan 0.000 0.451 448 Q N -0.448 119.320 119.800 -0.054 0.000 2.368 448 Q HA -0.209 4.143 4.340 0.020 0.000 0.210 448 Q C 1.220 176.970 176.000 -0.417 0.000 0.982 448 Q CA 1.774 57.451 55.803 -0.209 0.000 0.884 448 Q CB -0.457 28.227 28.738 -0.091 0.000 0.933 448 Q HN 0.595 nan 8.270 nan 0.000 0.460 449 E N 0.862 120.884 120.200 -0.296 0.000 2.347 449 E HA -0.025 4.337 4.350 0.020 0.000 0.196 449 E C 1.895 178.250 176.600 -0.409 0.000 1.008 449 E CA 0.375 56.555 56.400 -0.366 0.000 0.852 449 E CB -0.073 29.472 29.700 -0.259 0.000 0.783 449 E HN 0.218 nan 8.360 nan 0.000 0.505 450 V N 0.390 120.135 119.914 -0.283 0.000 2.469 450 V HA -0.298 3.833 4.120 0.020 0.000 0.251 450 V C 2.202 178.119 176.094 -0.294 0.000 1.064 450 V CA 1.706 63.931 62.300 -0.126 0.000 1.066 450 V CB -0.780 31.183 31.823 0.234 0.000 0.667 450 V HN 0.378 nan 8.190 nan 0.000 0.461 451 A N -0.724 121.650 122.820 -0.743 0.000 1.972 451 A HA -0.211 4.121 4.320 0.020 0.000 0.219 451 A C 2.180 179.565 177.584 -0.331 0.000 1.169 451 A CA 1.364 53.027 52.037 -0.623 0.000 0.635 451 A CB -0.317 18.149 19.000 -0.891 0.000 0.810 451 A HN 0.542 nan 8.150 nan 0.000 0.446 452 Q N -0.580 118.955 119.800 -0.443 0.000 2.172 452 Q HA -0.043 4.308 4.340 0.020 0.000 0.200 452 Q C 2.078 177.947 176.000 -0.217 0.000 0.964 452 Q CA 1.366 56.897 55.803 -0.454 0.000 0.855 452 Q CB -0.519 27.606 28.738 -1.022 0.000 0.918 452 Q HN 0.790 nan 8.270 nan 0.000 0.444 453 M N -0.150 119.350 119.600 -0.167 0.000 2.159 453 M HA -0.142 4.350 4.480 0.020 0.000 0.263 453 M C 2.230 178.590 176.300 0.099 0.000 1.063 453 M CA 1.075 56.453 55.300 0.129 0.000 1.110 453 M CB -0.319 32.361 32.600 0.135 0.000 1.374 453 M HN -0.037 nan 8.290 nan 0.000 0.411 454 V N 0.164 120.103 119.914 0.043 0.000 2.295 454 V HA -0.272 3.860 4.120 0.020 0.000 0.246 454 V C 2.417 178.551 176.094 0.066 0.000 1.049 454 V CA 1.955 64.296 62.300 0.069 0.000 1.024 454 V CB -0.813 31.061 31.823 0.085 0.000 0.648 454 V HN 0.471 nan 8.190 nan 0.000 0.447 455 R N -0.087 120.438 120.500 0.042 0.000 2.091 455 R HA -0.131 4.221 4.340 0.020 0.000 0.238 455 R C 1.937 178.289 176.300 0.087 0.000 1.136 455 R CA 1.652 57.786 56.100 0.057 0.000 0.959 455 R CB -0.183 30.138 30.300 0.035 0.000 0.856 455 R HN 0.447 nan 8.270 nan 0.000 0.437 456 L N 0.754 122.053 121.223 0.127 0.000 2.611 456 L HA 0.138 4.490 4.340 0.020 0.000 0.229 456 L C 0.073 177.008 176.870 0.109 0.000 1.137 456 L CA 0.201 55.123 54.840 0.136 0.000 0.901 456 L CB 0.060 42.242 42.059 0.206 0.000 1.098 456 L HN 0.214 nan 8.230 nan 0.000 0.456 457 K N 0.834 121.293 120.400 0.099 0.000 3.096 457 K HA -0.162 4.170 4.320 0.020 0.000 0.266 457 K C -0.452 176.197 176.600 0.081 0.000 1.043 457 K CA 0.404 56.739 56.287 0.080 0.000 0.758 457 K CB -1.828 30.711 32.500 0.064 0.000 1.260 457 K HN 0.308 nan 8.250 nan 0.000 0.481 458 L N 0.964 122.249 121.223 0.104 0.000 2.265 458 L HA 0.241 4.593 4.340 0.020 0.000 0.288 458 L C -1.678 175.243 176.870 0.085 0.000 1.058 458 L CA -2.163 52.736 54.840 0.098 0.000 0.809 458 L CB 0.655 42.798 42.059 0.140 0.000 1.179 458 L HN -0.147 nan 8.230 nan 0.000 0.429 459 P HA 0.065 nan 4.420 nan 0.000 0.220 459 P C -0.173 177.157 177.300 0.049 0.000 1.778 459 P CA -0.071 63.060 63.100 0.051 0.000 0.912 459 P CB -0.089 31.636 31.700 0.042 0.000 1.861 460 V N 1.706 121.658 119.914 0.062 0.000 2.572 460 V HA 0.047 4.179 4.120 0.020 0.000 0.291 460 V C 0.948 177.049 176.094 0.012 0.000 1.039 460 V CA 0.052 62.385 62.300 0.054 0.000 1.055 460 V CB 0.403 32.276 31.823 0.083 0.000 0.969 460 V HN 0.194 nan 8.190 nan 0.000 0.482 461 I N 6.310 126.870 120.570 -0.016 0.000 2.304 461 I HA 0.386 4.568 4.170 0.020 0.000 0.291 461 I C -0.190 175.824 176.117 -0.171 0.000 1.018 461 I CA -0.018 61.208 61.300 -0.123 0.000 1.260 461 I CB 0.840 38.762 38.000 -0.130 0.000 1.390 461 I HN 0.432 nan 8.210 nan 0.000 0.475 462 I N 6.595 127.024 120.570 -0.235 0.000 2.330 462 I HA 0.270 4.452 4.170 0.020 0.000 0.289 462 I C -0.729 175.188 176.117 -0.333 0.000 1.001 462 I CA -0.412 60.788 61.300 -0.168 0.000 1.193 462 I CB 0.762 38.727 38.000 -0.058 0.000 1.345 462 I HN 0.358 nan 8.210 nan 0.000 0.461 463 F N 6.789 126.713 119.950 -0.043 0.000 2.335 463 F HA 0.246 4.785 4.527 0.019 0.000 0.365 463 F C 0.137 175.862 175.800 -0.126 0.000 1.122 463 F CA -0.487 57.472 58.000 -0.068 0.000 1.151 463 F CB 0.731 39.708 39.000 -0.038 0.000 1.282 463 F HN 0.305 nan 8.300 nan 0.000 0.513 464 L N 6.192 127.354 121.223 -0.102 0.000 2.261 464 L HA 0.358 4.710 4.340 0.020 0.000 0.289 464 L C -0.555 176.171 176.870 -0.241 0.000 1.059 464 L CA -0.321 54.350 54.840 -0.282 0.000 0.816 464 L CB 0.268 41.999 42.059 -0.547 0.000 1.191 464 L HN 0.346 nan 8.230 nan 0.000 0.431 465 I N 5.364 125.822 120.570 -0.186 0.000 2.294 465 I HA 0.127 4.309 4.170 0.020 0.000 0.295 465 I C 0.484 176.465 176.117 -0.226 0.000 1.098 465 I CA -0.189 61.022 61.300 -0.149 0.000 1.277 465 I CB -0.006 37.957 38.000 -0.063 0.000 1.434 465 I HN 0.524 nan 8.210 nan 0.000 0.498 466 N N 6.286 124.804 118.700 -0.302 0.000 2.645 466 N HA 0.078 4.830 4.740 0.020 0.000 0.233 466 N C 0.425 175.858 175.510 -0.128 0.000 1.058 466 N CA -0.220 52.644 53.050 -0.311 0.000 0.942 466 N CB 0.190 38.357 38.487 -0.534 0.000 1.210 466 N HN 0.446 nan 8.380 nan 0.000 0.512 467 N N 2.765 121.446 118.700 -0.031 0.000 2.238 467 N HA -0.000 4.752 4.740 0.020 0.000 0.222 467 N C -0.515 175.082 175.510 0.146 0.000 1.133 467 N CA -0.565 52.518 53.050 0.055 0.000 0.854 467 N CB -0.539 37.967 38.487 0.032 0.000 1.041 467 N HN 0.323 nan 8.380 nan 0.000 0.510 468 Y N 0.501 120.784 120.300 -0.029 0.000 3.018 468 Y HA -0.006 4.556 4.550 0.020 0.000 0.181 468 Y C 0.402 176.271 175.900 -0.052 0.000 1.542 468 Y CA 0.799 58.890 58.100 -0.014 0.000 0.975 468 Y CB -1.308 37.165 38.460 0.021 0.000 1.379 468 Y HN 0.723 nan 8.280 nan 0.000 0.423 469 G N 0.754 109.496 108.800 -0.098 0.000 2.346 469 G HA2 0.149 4.121 3.960 0.020 0.000 0.294 469 G HA3 0.149 4.121 3.960 0.020 0.000 0.294 469 G C -1.517 173.354 174.900 -0.048 0.000 1.294 469 G CA -0.632 44.314 45.100 -0.257 0.000 0.962 469 G HN 0.316 nan 8.290 nan 0.000 0.508 470 Y N 1.881 122.149 120.300 -0.053 0.000 2.714 470 Y HA 0.458 5.021 4.550 0.020 0.000 0.333 470 Y C 2.109 177.999 175.900 -0.016 0.000 1.220 470 Y CA -0.146 57.939 58.100 -0.025 0.000 1.513 470 Y CB 0.219 38.682 38.460 0.005 0.000 1.435 470 Y HN 0.487 nan 8.280 nan 0.000 0.489 471 T N 1.832 116.459 114.554 0.122 0.000 2.821 471 T HA -0.180 4.182 4.350 0.020 0.000 0.267 471 T C 2.170 176.908 174.700 0.063 0.000 1.046 471 T CA 1.236 63.375 62.100 0.064 0.000 1.139 471 T CB -0.112 68.775 68.868 0.033 0.000 0.871 471 T HN 0.682 nan 8.240 nan 0.000 0.454 472 I N 1.010 121.617 120.570 0.062 0.000 2.264 472 I HA -0.188 3.994 4.170 0.020 0.000 0.248 472 I C 2.334 178.513 176.117 0.105 0.000 1.111 472 I CA 1.544 62.889 61.300 0.075 0.000 1.382 472 I CB -0.013 38.010 38.000 0.039 0.000 1.060 472 I HN 0.142 nan 8.210 nan 0.000 0.418 473 E N 0.215 120.480 120.200 0.108 0.000 2.107 473 E HA -0.138 4.224 4.350 0.020 0.000 0.191 473 E C 2.357 179.044 176.600 0.145 0.000 0.982 473 E CA 1.103 57.587 56.400 0.141 0.000 0.809 473 E CB -0.422 29.389 29.700 0.185 0.000 0.756 473 E HN 0.419 nan 8.360 nan 0.000 0.459 474 V N 1.603 121.586 119.914 0.114 0.000 2.392 474 V HA -0.248 3.884 4.120 0.020 0.000 0.249 474 V C 2.170 178.285 176.094 0.035 0.000 1.059 474 V CA 1.444 63.777 62.300 0.056 0.000 1.051 474 V CB -0.395 31.440 31.823 0.020 0.000 0.658 474 V HN 0.276 nan 8.190 nan 0.000 0.455 475 M N -1.550 118.075 119.600 0.041 0.000 2.595 475 M HA 0.155 4.647 4.480 0.020 0.000 0.248 475 M C 1.735 178.053 176.300 0.029 0.000 1.119 475 M CA 1.193 56.505 55.300 0.020 0.000 1.079 475 M CB -0.602 32.001 32.600 0.005 0.000 1.472 475 M HN 0.334 nan 8.290 nan 0.000 0.501 476 I N -1.849 118.759 120.570 0.064 0.000 2.681 476 I HA -0.037 4.145 4.170 0.020 0.000 0.247 476 I C 0.352 176.554 176.117 0.140 0.000 1.091 476 I CA 0.450 61.787 61.300 0.062 0.000 1.442 476 I CB 0.330 38.369 38.000 0.065 0.000 1.219 476 I HN 0.217 nan 8.210 nan 0.000 0.451 477 H N 0.330 119.435 119.070 0.059 0.000 3.235 477 H HA 0.254 4.822 4.556 0.020 0.000 0.324 477 H C -1.506 173.914 175.328 0.153 0.000 1.059 477 H CA -0.764 55.335 56.048 0.086 0.000 1.497 477 H CB 0.826 30.640 29.762 0.087 0.000 1.986 477 H HN -0.058 nan 8.280 nan 0.000 0.444 478 D N 2.765 123.043 120.400 -0.203 0.000 2.264 478 D HA 0.611 5.263 4.640 0.020 0.000 0.249 478 D C 0.301 176.444 176.300 -0.261 0.000 1.070 478 D CA 0.919 54.834 54.000 -0.140 0.000 0.912 478 D CB 1.342 42.054 40.800 -0.146 0.000 1.193 478 D HN 0.822 nan 8.370 nan 0.000 0.427 479 G N 1.725 110.253 108.800 -0.453 0.000 2.495 479 G HA2 0.298 4.270 3.960 0.020 0.000 0.294 479 G HA3 0.298 4.270 3.960 0.020 0.000 0.294 479 G C -2.394 171.969 174.900 -0.896 0.000 1.397 479 G CA -0.848 43.732 45.100 -0.867 0.000 0.790 479 G HN 0.274 nan 8.290 nan 0.000 0.486 480 P HA 0.004 nan 4.420 nan 0.000 0.226 480 P C 1.101 178.227 177.300 -0.290 0.000 1.153 480 P CA 0.907 63.783 63.100 -0.374 0.000 0.777 480 P CB -0.149 31.429 31.700 -0.204 0.000 0.794 481 Y N -1.931 118.373 120.300 0.007 0.000 2.616 481 Y HA 0.109 4.672 4.550 0.021 0.000 0.296 481 Y C 1.322 177.245 175.900 0.037 0.000 1.154 481 Y CA 0.039 58.161 58.100 0.036 0.000 1.325 481 Y CB -1.909 36.600 38.460 0.082 0.000 1.007 481 Y HN -0.078 nan 8.280 nan 0.000 0.542 482 N N 0.182 118.891 118.700 0.015 0.000 2.280 482 N HA -0.011 4.740 4.740 0.020 0.000 0.192 482 N C -0.677 174.627 175.510 -0.344 0.000 1.109 482 N CA 0.156 53.205 53.050 -0.003 0.000 0.855 482 N CB -0.082 38.446 38.487 0.069 0.000 0.974 482 N HN 0.338 nan 8.380 nan 0.000 0.482 483 N N 1.257 119.759 118.700 -0.330 0.000 2.498 483 N HA 0.330 5.082 4.740 0.020 0.000 0.287 483 N C 0.198 175.463 175.510 -0.408 0.000 1.097 483 N CA -0.299 52.504 53.050 -0.411 0.000 0.973 483 N CB 1.895 40.193 38.487 -0.316 0.000 1.153 483 N HN 0.174 nan 8.380 nan 0.000 0.472 484 I N -2.498 117.808 120.570 -0.440 0.000 3.108 484 I HA 0.604 4.786 4.170 0.020 0.000 0.312 484 I C -0.172 175.923 176.117 -0.037 0.000 1.095 484 I CA -1.244 59.907 61.300 -0.248 0.000 1.000 484 I CB 1.835 39.661 38.000 -0.289 0.000 1.229 484 I HN 0.060 nan 8.210 nan 0.000 0.454 485 K N 2.901 123.354 120.400 0.089 0.000 2.312 485 K HA 0.212 4.544 4.320 0.020 0.000 0.287 485 K C -0.481 176.282 176.600 0.271 0.000 1.062 485 K CA 0.095 56.516 56.287 0.223 0.000 0.934 485 K CB 0.385 33.037 32.500 0.253 0.000 1.027 485 K HN 0.686 nan 8.250 nan 0.000 0.478 486 N N 3.485 122.392 118.700 0.344 0.000 2.508 486 N HA 0.200 4.951 4.740 0.020 0.000 0.264 486 N C -1.169 174.485 175.510 0.239 0.000 1.216 486 N CA -0.106 53.083 53.050 0.231 0.000 0.943 486 N CB 0.375 38.899 38.487 0.061 0.000 1.113 486 N HN 0.351 nan 8.380 nan 0.000 0.447 487 W N 0.418 121.505 121.300 -0.354 0.000 2.736 487 W HA 0.253 4.924 4.660 0.019 0.000 0.355 487 W C -0.168 175.998 176.519 -0.590 0.000 1.102 487 W CA -0.901 56.109 57.345 -0.558 0.000 1.164 487 W CB 0.027 29.011 29.460 -0.794 0.000 1.422 487 W HN 0.447 nan 8.180 nan 0.000 0.572 488 D N 0.771 121.113 120.400 -0.096 0.000 2.508 488 D HA 0.041 4.693 4.640 0.020 0.000 0.224 488 D C 0.697 176.981 176.300 -0.025 0.000 1.171 488 D CA -0.027 53.954 54.000 -0.032 0.000 1.006 488 D CB -0.262 40.536 40.800 -0.004 0.000 1.073 488 D HN 0.179 nan 8.370 nan 0.000 0.513 489 Y N 2.032 122.421 120.300 0.149 0.000 2.165 489 Y HA -0.174 4.388 4.550 0.019 0.000 0.286 489 Y C 2.527 178.445 175.900 0.029 0.000 1.155 489 Y CA 1.287 59.446 58.100 0.098 0.000 1.164 489 Y CB -0.566 37.835 38.460 -0.099 0.000 0.978 489 Y HN 0.476 nan 8.280 nan 0.000 0.513 490 A N 0.297 123.215 122.820 0.163 0.000 1.940 490 A HA -0.136 4.195 4.320 0.020 0.000 0.219 490 A C 2.560 180.178 177.584 0.055 0.000 1.176 490 A CA 1.776 53.870 52.037 0.095 0.000 0.631 490 A CB -1.494 17.570 19.000 0.107 0.000 0.814 490 A HN 0.479 nan 8.150 nan 0.000 0.446 491 G N -0.756 108.066 108.800 0.037 0.000 2.509 491 G HA2 -0.038 3.934 3.960 0.020 0.000 0.218 491 G HA3 -0.038 3.934 3.960 0.020 0.000 0.218 491 G C 1.331 176.188 174.900 -0.071 0.000 1.124 491 G CA 0.938 46.029 45.100 -0.014 0.000 0.776 491 G HN 0.434 nan 8.290 nan 0.000 0.547 492 L N 0.406 121.585 121.223 -0.074 0.000 2.191 492 L HA 0.044 4.395 4.340 0.020 0.000 0.212 492 L C 2.612 179.285 176.870 -0.329 0.000 1.103 492 L CA 1.253 55.942 54.840 -0.252 0.000 0.769 492 L CB -0.259 41.740 42.059 -0.100 0.000 0.908 492 L HN 0.095 nan 8.230 nan 0.000 0.438 493 M N -1.101 118.454 119.600 -0.074 0.000 2.086 493 M HA -0.143 4.349 4.480 0.020 0.000 0.261 493 M C 2.089 178.401 176.300 0.020 0.000 1.067 493 M CA 1.385 56.708 55.300 0.039 0.000 1.116 493 M CB -1.335 31.316 32.600 0.084 0.000 1.348 493 M HN 0.186 nan 8.290 nan 0.000 0.407 494 E N 0.312 120.504 120.200 -0.013 0.000 2.153 494 E HA -0.088 4.273 4.350 0.020 0.000 0.194 494 E C 2.367 178.954 176.600 -0.021 0.000 0.988 494 E CA 0.836 57.234 56.400 -0.003 0.000 0.811 494 E CB -0.513 29.181 29.700 -0.010 0.000 0.746 494 E HN 0.313 nan 8.360 nan 0.000 0.466 495 V N 0.811 120.659 119.914 -0.110 0.000 2.295 495 V HA -0.233 3.899 4.120 0.020 0.000 0.246 495 V C 2.049 178.150 176.094 0.012 0.000 1.049 495 V CA 1.551 63.775 62.300 -0.128 0.000 1.024 495 V CB -0.544 31.102 31.823 -0.295 0.000 0.648 495 V HN 0.127 nan 8.190 nan 0.000 0.447 496 F N 0.678 120.652 119.950 0.041 0.000 2.325 496 F HA -0.033 4.506 4.527 0.020 0.000 0.299 496 F C 2.286 178.110 175.800 0.039 0.000 1.090 496 F CA 0.571 58.596 58.000 0.041 0.000 1.392 496 F CB -1.199 37.833 39.000 0.054 0.000 1.053 496 F HN 0.222 nan 8.300 nan 0.000 0.521 497 N N 0.336 119.160 118.700 0.207 0.000 2.084 497 N HA -0.093 4.659 4.740 0.020 0.000 0.190 497 N C 1.894 177.468 175.510 0.106 0.000 1.030 497 N CA 1.524 54.653 53.050 0.132 0.000 0.849 497 N CB -0.808 37.733 38.487 0.090 0.000 1.012 497 N HN 0.291 nan 8.380 nan 0.000 0.423 498 G N 1.058 109.912 108.800 0.089 0.000 2.249 498 G HA2 -0.289 3.683 3.960 0.020 0.000 0.273 498 G HA3 -0.289 3.683 3.960 0.020 0.000 0.273 498 G C -0.305 174.623 174.900 0.045 0.000 1.036 498 G CA -0.038 45.104 45.100 0.069 0.000 0.824 498 G HN 0.291 nan 8.290 nan 0.000 0.504 499 N N 0.439 119.161 118.700 0.037 0.000 2.454 499 N HA 0.379 5.131 4.740 0.020 0.000 0.260 499 N C 1.448 176.961 175.510 0.005 0.000 1.218 499 N CA 1.673 54.737 53.050 0.024 0.000 0.904 499 N CB 0.897 39.398 38.487 0.024 0.000 1.065 499 N HN 1.365 nan 8.380 nan 0.000 0.462 500 G N 0.300 109.098 108.800 -0.004 0.000 2.175 500 G HA2 -0.200 3.772 3.960 0.020 0.000 0.244 500 G HA3 -0.200 3.772 3.960 0.020 0.000 0.244 500 G C 0.575 175.440 174.900 -0.058 0.000 0.982 500 G CA 0.258 45.342 45.100 -0.026 0.000 0.641 500 G HN 0.862 nan 8.290 nan 0.000 0.527 501 G N -1.046 107.725 108.800 -0.047 0.000 2.773 501 G HA2 0.506 4.477 3.960 0.020 0.000 0.186 501 G HA3 0.506 4.477 3.960 0.020 0.000 0.186 501 G C 0.694 175.530 174.900 -0.107 0.000 1.411 501 G CA 0.193 45.229 45.100 -0.107 0.000 1.054 501 G HN 0.130 nan 8.290 nan 0.000 0.579 502 Y N 0.828 121.138 120.300 0.017 0.000 2.352 502 Y HA 0.081 4.643 4.550 0.020 0.000 0.292 502 Y C 1.346 177.257 175.900 0.019 0.000 1.136 502 Y CA 1.297 59.406 58.100 0.015 0.000 1.227 502 Y CB 0.053 38.522 38.460 0.014 0.000 0.991 502 Y HN 0.593 nan 8.280 nan 0.000 0.545 503 D N -2.298 118.200 120.400 0.164 0.000 3.402 503 D HA 0.529 5.181 4.640 0.020 0.000 0.287 503 D C -0.522 175.824 176.300 0.077 0.000 1.365 503 D CA -0.326 53.739 54.000 0.108 0.000 1.012 503 D CB 0.683 41.544 40.800 0.102 0.000 1.325 503 D HN -0.082 nan 8.370 nan 0.000 0.627 504 S N -2.450 113.293 115.700 0.071 0.000 2.688 504 S HA 0.854 5.336 4.470 0.020 0.000 0.275 504 S C -0.485 174.155 174.600 0.068 0.000 1.175 504 S CA -0.472 57.765 58.200 0.062 0.000 0.818 504 S CB 1.513 64.742 63.200 0.049 0.000 1.157 504 S HN 1.262 nan 8.310 nan 0.000 0.482 505 G N -1.180 107.660 108.800 0.066 0.000 2.646 505 G HA2 0.723 4.695 3.960 0.020 0.000 0.291 505 G HA3 0.723 4.695 3.960 0.020 0.000 0.291 505 G C -0.575 174.364 174.900 0.065 0.000 1.445 505 G CA -0.252 44.892 45.100 0.073 0.000 0.814 505 G HN 1.542 nan 8.290 nan 0.000 0.495 506 A N -0.005 122.854 122.820 0.065 0.000 2.631 506 A HA 0.707 5.039 4.320 0.020 0.000 0.294 506 A C 1.003 178.623 177.584 0.061 0.000 1.156 506 A CA 0.513 52.584 52.037 0.056 0.000 0.963 506 A CB -0.153 18.875 19.000 0.048 0.000 1.202 506 A HN 1.528 nan 8.150 nan 0.000 0.523 507 G N 0.199 109.046 108.800 0.078 0.000 2.569 507 G HA2 0.467 4.439 3.960 0.020 0.000 0.249 507 G HA3 0.467 4.439 3.960 0.020 0.000 0.249 507 G C -0.270 174.669 174.900 0.066 0.000 1.216 507 G CA -0.236 44.914 45.100 0.085 0.000 0.845 507 G HN 0.372 nan 8.290 nan 0.000 0.568 508 K N -0.079 120.353 120.400 0.054 0.000 2.422 508 K HA 0.576 4.908 4.320 0.020 0.000 0.251 508 K C -0.378 176.242 176.600 0.032 0.000 0.933 508 K CA -0.732 55.578 56.287 0.037 0.000 0.798 508 K CB 2.635 35.149 32.500 0.023 0.000 1.238 508 K HN 0.609 nan 8.250 nan 0.000 0.428 509 G N 2.819 111.638 108.800 0.031 0.000 2.544 509 G HA2 0.662 4.633 3.960 0.020 0.000 0.313 509 G HA3 0.662 4.633 3.960 0.020 0.000 0.313 509 G C -0.980 173.938 174.900 0.029 0.000 1.316 509 G CA -0.521 44.596 45.100 0.029 0.000 0.944 509 G HN 0.359 nan 8.290 nan 0.000 0.489 510 L N 1.057 122.295 121.223 0.026 0.000 2.371 510 L HA 0.608 4.959 4.340 0.020 0.000 0.262 510 L C -0.151 176.766 176.870 0.079 0.000 1.006 510 L CA -1.087 53.779 54.840 0.043 0.000 0.818 510 L CB 2.765 44.839 42.059 0.026 0.000 1.354 510 L HN 0.318 nan 8.230 nan 0.000 0.415 511 K N 1.197 121.666 120.400 0.114 0.000 2.164 511 K HA 0.821 5.152 4.320 0.020 0.000 0.258 511 K C -0.911 175.796 176.600 0.178 0.000 0.951 511 K CA -0.626 55.788 56.287 0.211 0.000 0.844 511 K CB 2.253 34.896 32.500 0.238 0.000 1.099 511 K HN 0.666 nan 8.250 nan 0.000 0.435 512 A N 2.620 125.592 122.820 0.254 0.000 2.357 512 A HA 0.316 4.648 4.320 0.020 0.000 0.295 512 A C -0.237 177.492 177.584 0.242 0.000 1.121 512 A CA -0.689 51.462 52.037 0.190 0.000 0.742 512 A CB 0.641 19.736 19.000 0.157 0.000 1.181 512 A HN 0.832 nan 8.150 nan 0.000 0.454 513 K N 0.797 121.270 120.400 0.121 0.000 2.402 513 K HA 0.166 4.497 4.320 0.020 0.000 0.204 513 K C 0.281 176.914 176.600 0.056 0.000 1.056 513 K CA 0.833 57.167 56.287 0.078 0.000 1.069 513 K CB 0.958 33.411 32.500 -0.077 0.000 0.888 513 K HN 0.833 nan 8.250 nan 0.000 0.546 514 T N -4.630 109.957 114.554 0.056 0.000 2.841 514 T HA 0.350 4.712 4.350 0.020 0.000 0.296 514 T C 1.123 175.853 174.700 0.050 0.000 1.166 514 T CA -0.542 61.584 62.100 0.043 0.000 1.007 514 T CB 1.676 70.559 68.868 0.024 0.000 1.253 514 T HN -0.019 nan 8.240 nan 0.000 0.511 515 G N 0.102 108.925 108.800 0.040 0.000 2.422 515 G HA2 0.075 4.047 3.960 0.020 0.000 0.218 515 G HA3 0.075 4.047 3.960 0.020 0.000 0.218 515 G C 1.445 176.370 174.900 0.041 0.000 1.146 515 G CA 0.847 45.971 45.100 0.039 0.000 0.769 515 G HN 1.141 nan 8.290 nan 0.000 0.547 516 G N 0.526 109.346 108.800 0.034 0.000 2.402 516 G HA2 -0.111 3.861 3.960 0.020 0.000 0.216 516 G HA3 -0.111 3.861 3.960 0.020 0.000 0.216 516 G C 1.606 176.529 174.900 0.039 0.000 1.162 516 G CA 0.997 46.116 45.100 0.032 0.000 0.777 516 G HN 0.519 nan 8.290 nan 0.000 0.539 517 E N -0.359 119.866 120.200 0.042 0.000 2.106 517 E HA -0.081 4.280 4.350 0.020 0.000 0.192 517 E C 2.367 179.008 176.600 0.068 0.000 0.984 517 E CA 0.579 57.009 56.400 0.050 0.000 0.806 517 E CB -0.136 29.594 29.700 0.050 0.000 0.750 517 E HN 0.334 nan 8.360 nan 0.000 0.458 518 L N 1.054 122.326 121.223 0.081 0.000 2.017 518 L HA -0.109 4.242 4.340 0.020 0.000 0.208 518 L C 2.212 179.145 176.870 0.105 0.000 1.073 518 L CA 2.024 56.930 54.840 0.110 0.000 0.745 518 L CB -0.706 41.422 42.059 0.114 0.000 0.894 518 L HN 0.024 nan 8.230 nan 0.000 0.432 519 A N -0.874 121.992 122.820 0.078 0.000 1.908 519 A HA -0.181 4.150 4.320 0.020 0.000 0.218 519 A C 2.143 179.765 177.584 0.062 0.000 1.181 519 A CA 1.694 53.772 52.037 0.069 0.000 0.627 519 A CB -0.570 18.459 19.000 0.049 0.000 0.818 519 A HN 0.532 nan 8.150 nan 0.000 0.445 520 E N -0.065 120.166 120.200 0.052 0.000 2.077 520 E HA -0.115 4.247 4.350 0.020 0.000 0.193 520 E C 2.359 178.985 176.600 0.043 0.000 0.989 520 E CA 1.254 57.680 56.400 0.042 0.000 0.800 520 E CB -0.667 29.054 29.700 0.035 0.000 0.746 520 E HN 0.573 nan 8.360 nan 0.000 0.452 521 A N 1.181 124.032 122.820 0.052 0.000 1.902 521 A HA -0.136 4.195 4.320 0.020 0.000 0.217 521 A C 2.343 179.946 177.584 0.033 0.000 1.181 521 A CA 1.050 53.111 52.037 0.040 0.000 0.623 521 A CB -0.636 18.393 19.000 0.048 0.000 0.818 521 A HN 0.177 nan 8.150 nan 0.000 0.443 522 I N -0.532 120.081 120.570 0.072 0.000 2.226 522 I HA -0.282 3.900 4.170 0.020 0.000 0.245 522 I C 2.453 178.604 176.117 0.057 0.000 1.100 522 I CA 1.525 62.877 61.300 0.088 0.000 1.374 522 I CB -0.279 37.819 38.000 0.163 0.000 1.057 522 I HN 0.324 nan 8.210 nan 0.000 0.413 523 K N 0.336 120.766 120.400 0.050 0.000 2.032 523 K HA -0.158 4.174 4.320 0.020 0.000 0.209 523 K C 2.061 178.677 176.600 0.027 0.000 1.048 523 K CA 1.395 57.705 56.287 0.038 0.000 0.927 523 K CB -0.285 32.235 32.500 0.034 0.000 0.712 523 K HN 0.155 nan 8.250 nan 0.000 0.441 524 V N 1.399 121.326 119.914 0.022 0.000 2.343 524 V HA -0.271 3.861 4.120 0.020 0.000 0.247 524 V C 2.378 178.476 176.094 0.006 0.000 1.051 524 V CA 2.038 64.346 62.300 0.014 0.000 1.036 524 V CB -0.733 31.097 31.823 0.012 0.000 0.654 524 V HN 0.375 nan 8.190 nan 0.000 0.451 525 A N -0.177 122.639 122.820 -0.006 0.000 1.877 525 A HA -0.174 4.158 4.320 0.020 0.000 0.216 525 A C 2.213 179.795 177.584 -0.003 0.000 1.186 525 A CA 1.868 53.889 52.037 -0.026 0.000 0.620 525 A CB -0.580 18.371 19.000 -0.082 0.000 0.822 525 A HN 0.506 nan 8.150 nan 0.000 0.443 526 L N -1.003 120.229 121.223 0.015 0.000 2.131 526 L HA -0.174 4.178 4.340 0.020 0.000 0.210 526 L C 2.891 179.774 176.870 0.023 0.000 1.092 526 L CA 1.008 55.863 54.840 0.026 0.000 0.759 526 L CB -0.388 41.693 42.059 0.037 0.000 0.903 526 L HN 0.451 nan 8.230 nan 0.000 0.435 527 A N -0.857 121.975 122.820 0.020 0.000 2.123 527 A HA -0.071 4.260 4.320 0.020 0.000 0.214 527 A C 1.082 178.678 177.584 0.019 0.000 1.152 527 A CA 0.241 52.290 52.037 0.020 0.000 0.728 527 A CB -0.425 18.587 19.000 0.019 0.000 0.814 527 A HN 0.354 nan 8.150 nan 0.000 0.464 528 N N 1.248 119.959 118.700 0.017 0.000 2.448 528 N HA 0.086 4.838 4.740 0.020 0.000 0.250 528 N C 0.842 176.366 175.510 0.024 0.000 1.136 528 N CA 0.836 53.898 53.050 0.020 0.000 0.953 528 N CB 0.586 39.084 38.487 0.017 0.000 1.251 528 N HN 0.264 nan 8.380 nan 0.000 0.502 529 T N -1.348 113.221 114.554 0.026 0.000 3.086 529 T HA 0.161 4.523 4.350 0.020 0.000 0.250 529 T C 0.289 175.009 174.700 0.034 0.000 1.074 529 T CA 0.089 62.206 62.100 0.029 0.000 0.988 529 T CB 0.192 69.076 68.868 0.026 0.000 0.988 529 T HN 0.231 nan 8.240 nan 0.000 0.530 530 D N 0.954 121.375 120.400 0.036 0.000 2.398 530 D HA 0.367 5.018 4.640 0.020 0.000 0.210 530 D C 0.970 177.300 176.300 0.050 0.000 1.094 530 D CA 0.267 54.291 54.000 0.041 0.000 0.839 530 D CB 1.101 41.924 40.800 0.037 0.000 0.963 530 D HN 0.639 nan 8.370 nan 0.000 0.506 531 G N 0.869 109.700 108.800 0.052 0.000 2.349 531 G HA2 0.335 4.307 3.960 0.020 0.000 0.294 531 G HA3 0.335 4.307 3.960 0.020 0.000 0.294 531 G C -3.163 171.773 174.900 0.060 0.000 1.380 531 G CA -0.895 44.243 45.100 0.063 0.000 0.811 531 G HN -0.289 nan 8.290 nan 0.000 0.519 532 P HA 0.438 nan 4.420 nan 0.000 0.274 532 P C -0.534 176.791 177.300 0.043 0.000 1.237 532 P CA 0.025 63.164 63.100 0.064 0.000 0.793 532 P CB 1.198 32.956 31.700 0.096 0.000 0.977 533 T N 2.121 116.676 114.554 0.002 0.000 2.840 533 T HA 0.454 4.816 4.350 0.020 0.000 0.287 533 T C -0.432 174.219 174.700 -0.081 0.000 0.991 533 T CA -0.423 61.658 62.100 -0.031 0.000 0.964 533 T CB 0.530 69.362 68.868 -0.060 0.000 0.954 533 T HN 0.275 nan 8.240 nan 0.000 0.438 534 L N 4.926 126.117 121.223 -0.052 0.000 2.282 534 L HA 0.655 5.007 4.340 0.020 0.000 0.288 534 L C -1.068 175.730 176.870 -0.120 0.000 1.033 534 L CA -0.811 53.970 54.840 -0.097 0.000 0.807 534 L CB 0.472 42.508 42.059 -0.038 0.000 1.209 534 L HN 0.647 nan 8.230 nan 0.000 0.423 535 I N 5.058 125.510 120.570 -0.197 0.000 2.354 535 I HA 0.256 4.438 4.170 0.020 0.000 0.286 535 I C -0.085 175.983 176.117 -0.083 0.000 1.007 535 I CA -0.343 60.882 61.300 -0.125 0.000 1.167 535 I CB 1.502 39.396 38.000 -0.176 0.000 1.320 535 I HN 0.618 nan 8.210 nan 0.000 0.458 536 E N 6.276 126.450 120.200 -0.043 0.000 2.052 536 E HA 0.244 4.605 4.350 0.020 0.000 0.283 536 E C -1.192 175.358 176.600 -0.083 0.000 1.071 536 E CA -0.523 55.804 56.400 -0.122 0.000 0.851 536 E CB 0.677 30.334 29.700 -0.071 0.000 1.066 536 E HN 0.615 nan 8.360 nan 0.000 0.396 537 C N 5.875 125.092 119.300 -0.140 0.000 2.273 537 C HA 0.383 4.855 4.460 0.020 0.000 0.328 537 C C -0.418 174.491 174.990 -0.135 0.000 1.275 537 C CA -0.811 58.200 59.018 -0.011 0.000 1.704 537 C CB -0.850 26.919 27.740 0.047 0.000 2.326 537 C HN 0.605 nan 8.230 nan 0.000 0.517 538 F N 5.012 124.978 119.950 0.026 0.000 2.391 538 F HA 0.653 5.192 4.527 0.020 0.000 0.359 538 F C 0.637 176.450 175.800 0.022 0.000 1.122 538 F CA -0.415 57.599 58.000 0.023 0.000 1.120 538 F CB 0.442 39.454 39.000 0.020 0.000 1.142 538 F HN 0.501 nan 8.300 nan 0.000 0.483 539 I N -0.529 120.123 120.570 0.136 0.000 3.191 539 I HA 0.923 5.104 4.170 0.020 0.000 0.313 539 I C 0.028 176.200 176.117 0.091 0.000 1.193 539 I CA -1.346 60.013 61.300 0.099 0.000 0.968 539 I CB 1.818 39.851 38.000 0.055 0.000 1.262 539 I HN 0.528 nan 8.210 nan 0.000 0.456 540 G N 1.136 109.979 108.800 0.072 0.000 2.503 540 G HA2 0.254 4.226 3.960 0.020 0.000 0.257 540 G HA3 0.254 4.226 3.960 0.020 0.000 0.257 540 G C 0.465 175.396 174.900 0.052 0.000 1.214 540 G CA -0.497 44.644 45.100 0.067 0.000 0.839 540 G HN 0.977 nan 8.290 nan 0.000 0.559 541 R N 0.190 120.723 120.500 0.055 0.000 2.091 541 R HA -0.125 4.227 4.340 0.020 0.000 0.238 541 R C 1.619 177.927 176.300 0.014 0.000 1.136 541 R CA 2.033 58.152 56.100 0.033 0.000 0.959 541 R CB -0.068 30.244 30.300 0.020 0.000 0.856 541 R HN 0.560 nan 8.270 nan 0.000 0.437 542 E N 0.237 120.443 120.200 0.011 0.000 2.489 542 E HA -0.028 4.333 4.350 0.020 0.000 0.193 542 E C -0.434 176.164 176.600 -0.004 0.000 1.057 542 E CA 0.305 56.703 56.400 -0.002 0.000 0.866 542 E CB 0.238 29.934 29.700 -0.006 0.000 0.916 542 E HN 0.252 nan 8.360 nan 0.000 0.500 543 D N 1.042 121.446 120.400 0.006 0.000 2.551 543 D HA 0.035 4.687 4.640 0.020 0.000 0.223 543 D C -0.706 175.594 176.300 -0.000 0.000 1.144 543 D CA -0.311 53.691 54.000 0.005 0.000 1.025 543 D CB -0.533 40.276 40.800 0.016 0.000 1.085 543 D HN 0.174 nan 8.370 nan 0.000 0.506 544 C N 0.531 119.823 119.300 -0.015 0.000 3.108 544 C HA 0.852 5.323 4.460 0.020 0.000 0.321 544 C C 0.671 175.637 174.990 -0.040 0.000 1.357 544 C CA -0.742 58.262 59.018 -0.023 0.000 1.562 544 C CB 0.726 28.444 27.740 -0.036 0.000 2.003 544 C HN 0.476 nan 8.230 nan 0.000 0.460 545 T N -1.041 113.483 114.554 -0.051 0.000 2.932 545 T HA 0.194 4.555 4.350 0.020 0.000 0.312 545 T C 0.675 175.305 174.700 -0.116 0.000 1.071 545 T CA 0.305 62.368 62.100 -0.061 0.000 1.128 545 T CB 0.314 69.163 68.868 -0.030 0.000 0.984 545 T HN 0.819 nan 8.240 nan 0.000 0.549 546 E N 1.244 121.393 120.200 -0.085 0.000 2.153 546 E HA -0.160 4.201 4.350 0.020 0.000 0.194 546 E C 2.029 178.541 176.600 -0.148 0.000 0.988 546 E CA 1.333 57.677 56.400 -0.094 0.000 0.811 546 E CB -0.053 29.613 29.700 -0.058 0.000 0.746 546 E HN 0.790 nan 8.360 nan 0.000 0.466 547 E N 0.780 120.875 120.200 -0.175 0.000 2.077 547 E HA -0.190 4.172 4.350 0.020 0.000 0.193 547 E C 1.930 178.180 176.600 -0.584 0.000 0.989 547 E CA 0.607 56.854 56.400 -0.255 0.000 0.800 547 E CB -0.145 29.508 29.700 -0.079 0.000 0.746 547 E HN 0.105 nan 8.360 nan 0.000 0.452 548 L N 0.320 121.001 121.223 -0.903 0.000 2.042 548 L HA -0.168 4.184 4.340 0.020 0.000 0.210 548 L C 2.021 178.673 176.870 -0.364 0.000 1.076 548 L CA 1.478 55.689 54.840 -1.049 0.000 0.749 548 L CB -0.471 41.126 42.059 -0.771 0.000 0.893 548 L HN 0.020 nan 8.230 nan 0.000 0.432 549 V N -0.018 119.751 119.914 -0.242 0.000 2.287 549 V HA -0.336 3.796 4.120 0.020 0.000 0.248 549 V C 2.609 178.646 176.094 -0.095 0.000 1.053 549 V CA 2.369 64.594 62.300 -0.125 0.000 1.027 549 V CB -0.803 30.961 31.823 -0.098 0.000 0.646 549 V HN 0.487 nan 8.190 nan 0.000 0.447 550 K N -1.246 119.092 120.400 -0.103 0.000 2.025 550 K HA -0.233 4.099 4.320 0.020 0.000 0.207 550 K C 1.986 178.554 176.600 -0.053 0.000 1.049 550 K CA 1.971 58.215 56.287 -0.071 0.000 0.933 550 K CB -0.363 32.098 32.500 -0.066 0.000 0.714 550 K HN 0.610 nan 8.250 nan 0.000 0.438 551 W N 1.603 122.731 121.300 -0.288 0.000 2.358 551 W HA -0.126 4.545 4.660 0.018 0.000 0.303 551 W C 1.984 178.385 176.519 -0.196 0.000 1.208 551 W CA 1.937 59.114 57.345 -0.280 0.000 1.274 551 W CB -0.559 28.680 29.460 -0.369 0.000 1.138 551 W HN 0.098 nan 8.180 nan 0.000 0.515 552 G N 0.492 109.286 108.800 -0.010 0.000 2.422 552 G HA2 -0.288 3.684 3.960 0.020 0.000 0.218 552 G HA3 -0.288 3.684 3.960 0.020 0.000 0.218 552 G C 1.483 176.254 174.900 -0.214 0.000 1.146 552 G CA 1.136 46.146 45.100 -0.150 0.000 0.769 552 G HN 0.307 nan 8.290 nan 0.000 0.547 553 K N -0.189 120.122 120.400 -0.148 0.000 2.097 553 K HA 0.010 4.342 4.320 0.020 0.000 0.205 553 K C 2.729 179.238 176.600 -0.150 0.000 1.050 553 K CA 0.580 56.798 56.287 -0.114 0.000 0.938 553 K CB -0.056 32.399 32.500 -0.074 0.000 0.718 553 K HN 0.037 nan 8.250 nan 0.000 0.442 554 R N 0.552 120.921 120.500 -0.218 0.000 2.090 554 R HA -0.033 4.318 4.340 0.020 0.000 0.228 554 R C 2.287 178.420 176.300 -0.278 0.000 1.110 554 R CA 0.756 56.727 56.100 -0.215 0.000 0.973 554 R CB -0.800 29.365 30.300 -0.224 0.000 0.869 554 R HN 0.056 nan 8.270 nan 0.000 0.440 555 V N 1.433 121.058 119.914 -0.483 0.000 2.295 555 V HA -0.216 3.916 4.120 0.020 0.000 0.246 555 V C 2.545 178.514 176.094 -0.209 0.000 1.049 555 V CA 1.895 63.922 62.300 -0.456 0.000 1.024 555 V CB -0.843 30.480 31.823 -0.833 0.000 0.648 555 V HN 0.306 nan 8.190 nan 0.000 0.447 556 A N -0.086 122.632 122.820 -0.170 0.000 1.908 556 A HA -0.154 4.178 4.320 0.020 0.000 0.218 556 A C 2.409 179.966 177.584 -0.045 0.000 1.181 556 A CA 2.209 54.204 52.037 -0.069 0.000 0.627 556 A CB -0.778 18.210 19.000 -0.020 0.000 0.818 556 A HN 0.582 nan 8.150 nan 0.000 0.445 557 A N -0.251 122.538 122.820 -0.050 0.000 1.898 557 A HA 0.189 4.521 4.320 0.020 0.000 0.216 557 A C 2.507 180.097 177.584 0.010 0.000 1.181 557 A CA 2.034 54.061 52.037 -0.017 0.000 0.620 557 A CB -0.989 18.000 19.000 -0.018 0.000 0.819 557 A HN 1.038 nan 8.150 nan 0.000 0.442 558 A N 0.380 123.208 122.820 0.013 0.000 1.877 558 A HA -0.191 4.141 4.320 0.020 0.000 0.216 558 A C 1.888 179.522 177.584 0.084 0.000 1.186 558 A CA 1.823 53.917 52.037 0.095 0.000 0.620 558 A CB -0.655 18.405 19.000 0.100 0.000 0.822 558 A HN 0.526 nan 8.150 nan 0.000 0.443 559 N N 0.545 119.263 118.700 0.030 0.000 2.166 559 N HA -0.119 4.633 4.740 0.020 0.000 0.186 559 N C 1.777 177.290 175.510 0.005 0.000 1.019 559 N CA 1.818 54.880 53.050 0.020 0.000 0.856 559 N CB -0.358 38.122 38.487 -0.011 0.000 0.993 559 N HN 0.630 nan 8.380 nan 0.000 0.426 560 S N 0.161 115.859 115.700 -0.004 0.000 2.556 560 S HA 0.069 4.550 4.470 0.020 0.000 0.216 560 S C 0.565 175.165 174.600 0.000 0.000 0.970 560 S CA -0.659 57.531 58.200 -0.016 0.000 0.912 560 S CB 0.037 63.217 63.200 -0.032 0.000 0.790 560 S HN 0.314 nan 8.310 nan 0.000 0.504 561 R N 1.934 122.445 120.500 0.018 0.000 2.585 561 R HA 0.172 4.523 4.340 0.020 0.000 0.275 561 R C -0.679 175.626 176.300 0.008 0.000 1.018 561 R CA -0.144 55.967 56.100 0.018 0.000 1.072 561 R CB 0.161 30.481 30.300 0.034 0.000 0.953 561 R HN 0.154 nan 8.270 nan 0.000 0.419 562 K N 3.248 123.650 120.400 0.003 0.000 2.319 562 K HA 0.136 4.468 4.320 0.020 0.000 0.265 562 K C -1.942 174.656 176.600 -0.004 0.000 1.000 562 K CA -1.233 55.053 56.287 -0.002 0.000 0.943 562 K CB 0.004 32.503 32.500 -0.002 0.000 0.950 562 K HN 0.529 nan 8.250 nan 0.000 0.485 563 P HA -0.011 nan 4.420 nan 0.000 0.267 563 P C -0.787 176.506 177.300 -0.012 0.000 1.200 563 P CA -0.227 62.867 63.100 -0.010 0.000 0.772 563 P CB 0.508 32.203 31.700 -0.009 0.000 0.855 564 V N 2.407 122.311 119.914 -0.016 0.000 2.837 564 V HA 0.200 4.332 4.120 0.020 0.000 0.310 564 V C 0.758 176.842 176.094 -0.017 0.000 1.059 564 V CA -0.835 61.454 62.300 -0.018 0.000 1.004 564 V CB 1.269 33.076 31.823 -0.026 0.000 1.045 564 V HN 0.594 nan 8.190 nan 0.000 0.465 565 N N 3.002 121.692 118.700 -0.016 0.000 2.468 565 N HA 0.075 4.827 4.740 0.020 0.000 0.265 565 N C -0.385 175.115 175.510 -0.016 0.000 1.199 565 N CA 0.035 53.076 53.050 -0.014 0.000 0.928 565 N CB 0.491 38.970 38.487 -0.012 0.000 1.059 565 N HN 0.505 nan 8.380 nan 0.000 0.467 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.332 4.320 0.020 0.000 0.191 566 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 566 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543