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 3oe1_1_D 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 LDFFKSLNXX DATA SEQUENCE XXXXXXXXDP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IDVMIHDGPY 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 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.236 58.200 0.061 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 Y N 1.605 121.936 120.300 0.050 0.000 2.488 3 Y HA 0.676 5.276 4.550 0.083 0.000 0.325 3 Y C 1.246 177.182 175.900 0.061 0.000 1.204 3 Y CA -0.229 57.914 58.100 0.071 0.000 1.229 3 Y CB 1.534 40.077 38.460 0.138 0.000 1.274 3 Y HN 0.732 nan 8.280 nan 0.000 0.493 4 T N -2.962 111.724 114.554 0.220 0.000 2.940 4 T HA 0.372 4.772 4.350 0.083 0.000 0.288 4 T C 0.773 175.568 174.700 0.158 0.000 1.045 4 T CA -0.739 61.441 62.100 0.134 0.000 1.018 4 T CB 0.944 69.855 68.868 0.072 0.000 1.151 4 T HN 0.327 nan 8.240 nan 0.000 0.529 5 V N 1.546 121.505 119.914 0.076 0.000 2.282 5 V HA -0.092 4.078 4.120 0.083 0.000 0.249 5 V C 2.906 179.059 176.094 0.098 0.000 1.057 5 V CA 2.628 64.957 62.300 0.048 0.000 1.032 5 V CB -1.605 30.219 31.823 0.001 0.000 0.645 5 V HN 1.106 nan 8.190 nan 0.000 0.447 6 G N 0.158 109.004 108.800 0.076 0.000 2.433 6 G HA2 -0.300 3.710 3.960 0.083 0.000 0.216 6 G HA3 -0.300 3.710 3.960 0.083 0.000 0.216 6 G C 1.770 176.724 174.900 0.090 0.000 1.186 6 G CA 1.749 46.885 45.100 0.060 0.000 0.779 6 G HN 0.590 nan 8.290 nan 0.000 0.543 7 T N -2.609 112.023 114.554 0.130 0.000 2.962 7 T HA -0.103 4.297 4.350 0.083 0.000 0.270 7 T C 2.073 176.964 174.700 0.319 0.000 1.088 7 T CA 1.253 63.451 62.100 0.163 0.000 1.127 7 T CB -0.349 68.570 68.868 0.085 0.000 0.883 7 T HN 0.314 nan 8.240 nan 0.000 0.493 8 Y N 1.371 121.790 120.300 0.199 0.000 2.163 8 Y HA 0.102 4.701 4.550 0.083 0.000 0.288 8 Y C 2.143 178.041 175.900 -0.003 0.000 1.136 8 Y CA 1.066 59.210 58.100 0.074 0.000 1.147 8 Y CB -0.469 37.991 38.460 -0.001 0.000 0.987 8 Y HN 0.224 nan 8.280 nan 0.000 0.509 9 L N 0.733 122.073 121.223 0.195 0.000 1.994 9 L HA -0.119 4.271 4.340 0.083 0.000 0.208 9 L C 2.473 179.320 176.870 -0.038 0.000 1.071 9 L CA 2.256 57.130 54.840 0.057 0.000 0.745 9 L CB -1.435 40.641 42.059 0.028 0.000 0.892 9 L HN 0.248 nan 8.230 nan 0.000 0.431 10 A N -0.660 122.144 122.820 -0.027 0.000 1.892 10 A HA -0.312 4.058 4.320 0.083 0.000 0.218 10 A C 2.280 179.844 177.584 -0.034 0.000 1.188 10 A CA 2.090 54.096 52.037 -0.052 0.000 0.631 10 A CB -0.878 18.108 19.000 -0.022 0.000 0.822 10 A HN 0.604 nan 8.150 nan 0.000 0.447 11 E N -0.392 119.798 120.200 -0.016 0.000 2.072 11 E HA -0.158 4.242 4.350 0.083 0.000 0.191 11 E C 2.178 178.705 176.600 -0.122 0.000 0.985 11 E CA 1.123 57.500 56.400 -0.038 0.000 0.801 11 E CB -0.167 29.539 29.700 0.010 0.000 0.750 11 E HN 0.369 nan 8.360 nan 0.000 0.452 12 R N 0.235 120.609 120.500 -0.209 0.000 2.091 12 R HA -0.104 4.286 4.340 0.083 0.000 0.238 12 R C 2.500 178.744 176.300 -0.093 0.000 1.136 12 R CA 1.262 57.250 56.100 -0.188 0.000 0.959 12 R CB -1.094 29.084 30.300 -0.204 0.000 0.856 12 R HN 0.343 nan 8.270 nan 0.000 0.437 13 L N 0.068 121.249 121.223 -0.070 0.000 2.046 13 L HA -0.148 4.242 4.340 0.083 0.000 0.208 13 L C 2.475 179.347 176.870 0.003 0.000 1.077 13 L CA 1.000 55.822 54.840 -0.031 0.000 0.747 13 L CB -0.589 41.444 42.059 -0.043 0.000 0.896 13 L HN -0.053 nan 8.230 nan 0.000 0.432 14 V N -0.459 119.451 119.914 -0.007 0.000 2.407 14 V HA -0.297 3.873 4.120 0.083 0.000 0.248 14 V C 2.440 178.549 176.094 0.025 0.000 1.055 14 V CA 1.622 63.927 62.300 0.009 0.000 1.049 14 V CB -0.506 31.316 31.823 -0.002 0.000 0.662 14 V HN 0.495 nan 8.190 nan 0.000 0.455 15 Q N -0.275 119.531 119.800 0.011 0.000 2.226 15 Q HA -0.123 4.267 4.340 0.083 0.000 0.204 15 Q C 2.083 178.167 176.000 0.140 0.000 0.975 15 Q CA 1.807 57.635 55.803 0.041 0.000 0.866 15 Q CB -0.188 28.546 28.738 -0.007 0.000 0.915 15 Q HN 0.876 nan 8.270 nan 0.000 0.440 16 I N -4.656 115.989 120.570 0.125 0.000 3.684 16 I HA 0.301 4.521 4.170 0.083 0.000 0.304 16 I C 1.008 177.283 176.117 0.264 0.000 1.278 16 I CA 0.814 62.264 61.300 0.251 0.000 1.272 16 I CB 0.224 38.249 38.000 0.042 0.000 1.029 16 I HN 0.186 nan 8.210 nan 0.000 0.458 17 G N 1.565 110.455 108.800 0.151 0.000 2.201 17 G HA2 -0.164 3.846 3.960 0.083 0.000 0.212 17 G HA3 -0.164 3.846 3.960 0.083 0.000 0.212 17 G C 0.125 175.098 174.900 0.122 0.000 0.994 17 G CA -0.177 44.988 45.100 0.109 0.000 0.644 17 G HN 0.301 nan 8.290 nan 0.000 0.508 18 L N 0.654 121.962 121.223 0.142 0.000 2.490 18 L HA 0.246 4.636 4.340 0.083 0.000 0.274 18 L C 1.333 178.275 176.870 0.119 0.000 1.201 18 L CA 0.222 55.176 54.840 0.191 0.000 0.869 18 L CB 0.526 42.660 42.059 0.125 0.000 1.123 18 L HN -0.017 nan 8.230 nan 0.000 0.484 19 K N 1.680 122.193 120.400 0.188 0.000 2.373 19 K HA 0.235 4.605 4.320 0.083 0.000 0.200 19 K C -0.351 175.994 176.600 -0.424 0.000 1.054 19 K CA 0.108 56.366 56.287 -0.047 0.000 1.065 19 K CB 0.567 33.078 32.500 0.019 0.000 0.886 19 K HN 0.584 nan 8.250 nan 0.000 0.546 20 H N -0.294 118.653 119.070 -0.204 0.000 2.961 20 H HA 0.342 4.947 4.556 0.083 0.000 0.371 20 H C -0.468 174.484 175.328 -0.626 0.000 1.190 20 H CA -0.926 54.787 56.048 -0.558 0.000 1.138 20 H CB 1.343 30.599 29.762 -0.844 0.000 1.816 20 H HN 0.049 nan 8.280 nan 0.000 0.551 21 H N 0.530 119.289 119.070 -0.518 0.000 2.768 21 H HA 0.462 5.068 4.556 0.084 0.000 0.371 21 H C -1.493 173.501 175.328 -0.557 0.000 1.151 21 H CA -0.884 54.900 56.048 -0.440 0.000 1.165 21 H CB 1.275 30.920 29.762 -0.196 0.000 1.722 21 H HN 0.342 nan 8.280 nan 0.000 0.543 22 F N 0.856 120.762 119.950 -0.074 0.000 2.425 22 F HA 0.694 5.271 4.527 0.082 0.000 0.331 22 F C 0.409 176.239 175.800 0.050 0.000 1.085 22 F CA -0.293 57.666 58.000 -0.068 0.000 1.028 22 F CB 2.027 41.010 39.000 -0.028 0.000 1.177 22 F HN 0.874 nan 8.300 nan 0.000 0.487 23 A N 1.092 124.051 122.820 0.231 0.000 2.606 23 A HA 0.857 5.227 4.320 0.083 0.000 0.293 23 A C -1.964 175.793 177.584 0.289 0.000 1.082 23 A CA -0.752 51.438 52.037 0.255 0.000 0.685 23 A CB 1.633 20.802 19.000 0.280 0.000 1.284 23 A HN 0.496 nan 8.150 nan 0.000 0.408 24 V N 0.944 120.988 119.914 0.216 0.000 2.569 24 V HA 0.648 4.818 4.120 0.083 0.000 0.301 24 V C 0.582 176.752 176.094 0.127 0.000 1.044 24 V CA -0.326 62.073 62.300 0.164 0.000 0.874 24 V CB 1.164 33.048 31.823 0.101 0.000 1.002 24 V HN 1.594 nan 8.190 nan 0.000 0.424 25 A N 3.362 126.237 122.820 0.092 0.000 2.445 25 A HA 0.800 5.170 4.320 0.083 0.000 0.242 25 A C 0.633 178.259 177.584 0.069 0.000 1.075 25 A CA 0.684 52.761 52.037 0.068 0.000 0.777 25 A CB 0.441 19.439 19.000 -0.004 0.000 1.013 25 A HN 1.472 nan 8.150 nan 0.000 0.493 26 G N -0.068 108.789 108.800 0.094 0.000 2.677 26 G HA2 0.462 4.472 3.960 0.083 0.000 0.291 26 G HA3 0.462 4.472 3.960 0.083 0.000 0.291 26 G C 0.007 174.973 174.900 0.110 0.000 1.435 26 G CA 0.253 45.427 45.100 0.123 0.000 0.826 26 G HN 0.688 nan 8.290 nan 0.000 0.491 27 D N -0.820 119.623 120.400 0.072 0.000 2.309 27 D HA -0.141 4.549 4.640 0.083 0.000 0.212 27 D C 1.022 177.322 176.300 0.001 0.000 0.968 27 D CA 1.077 55.067 54.000 -0.018 0.000 0.882 27 D CB -0.050 40.680 40.800 -0.116 0.000 0.918 27 D HN 0.333 nan 8.370 nan 0.000 0.503 28 Y N 0.965 121.362 120.300 0.162 0.000 2.516 28 Y HA 0.040 4.647 4.550 0.094 0.000 0.291 28 Y C 1.465 177.415 175.900 0.082 0.000 1.131 28 Y CA 0.986 59.152 58.100 0.110 0.000 1.281 28 Y CB -0.237 38.300 38.460 0.128 0.000 1.013 28 Y HN 0.218 nan 8.280 nan 0.000 0.554 29 N N -1.510 117.319 118.700 0.216 0.000 2.143 29 N HA 0.039 4.829 4.740 0.083 0.000 0.222 29 N C 0.930 176.504 175.510 0.108 0.000 1.264 29 N CA 0.164 53.302 53.050 0.148 0.000 0.897 29 N CB -0.864 37.708 38.487 0.141 0.000 1.092 29 N HN 0.208 nan 8.380 nan 0.000 0.516 30 L N 0.025 121.302 121.223 0.091 0.000 2.012 30 L HA -0.122 4.268 4.340 0.083 0.000 0.210 30 L C 1.875 178.781 176.870 0.060 0.000 1.073 30 L CA 1.331 56.210 54.840 0.065 0.000 0.748 30 L CB -0.579 41.502 42.059 0.038 0.000 0.891 30 L HN 0.045 nan 8.230 nan 0.000 0.431 31 V N -0.173 119.774 119.914 0.056 0.000 2.358 31 V HA -0.274 3.896 4.120 0.083 0.000 0.246 31 V C 2.419 178.542 176.094 0.049 0.000 1.047 31 V CA 1.482 63.810 62.300 0.047 0.000 1.035 31 V CB -0.476 31.372 31.823 0.043 0.000 0.658 31 V HN 0.308 nan 8.190 nan 0.000 0.452 32 L N -0.090 121.167 121.223 0.056 0.000 2.013 32 L HA -0.198 4.192 4.340 0.083 0.000 0.212 32 L C 2.232 179.131 176.870 0.048 0.000 1.073 32 L CA 1.987 56.854 54.840 0.045 0.000 0.753 32 L CB -0.643 41.443 42.059 0.045 0.000 0.890 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.844 120.425 121.223 0.077 0.000 2.083 33 L HA -0.231 4.159 4.340 0.083 0.000 0.209 33 L C 2.293 179.225 176.870 0.104 0.000 1.083 33 L CA 1.360 56.269 54.840 0.115 0.000 0.752 33 L CB -0.854 41.298 42.059 0.156 0.000 0.899 33 L HN 0.323 nan 8.230 nan 0.000 0.433 34 D N 0.042 120.487 120.400 0.075 0.000 2.104 34 D HA -0.187 4.503 4.640 0.083 0.000 0.194 34 D C 1.981 178.308 176.300 0.045 0.000 0.994 34 D CA 1.128 55.162 54.000 0.057 0.000 0.830 34 D CB -0.280 40.544 40.800 0.040 0.000 0.959 34 D HN 0.310 nan 8.370 nan 0.000 0.452 35 N N 0.236 118.958 118.700 0.036 0.000 2.166 35 N HA -0.091 4.699 4.740 0.083 0.000 0.186 35 N C 2.082 177.604 175.510 0.020 0.000 1.019 35 N CA 0.488 53.553 53.050 0.025 0.000 0.856 35 N CB -0.087 38.416 38.487 0.028 0.000 0.993 35 N HN 0.218 nan 8.380 nan 0.000 0.426 36 L N 1.056 122.288 121.223 0.014 0.000 2.131 36 L HA -0.114 4.276 4.340 0.083 0.000 0.210 36 L C 2.215 179.124 176.870 0.066 0.000 1.092 36 L CA 0.675 55.506 54.840 -0.014 0.000 0.759 36 L CB -0.307 41.677 42.059 -0.127 0.000 0.903 36 L HN 0.141 nan 8.230 nan 0.000 0.435 37 L N -0.644 120.628 121.223 0.082 0.000 2.275 37 L HA -0.172 4.218 4.340 0.083 0.000 0.215 37 L C 2.303 179.191 176.870 0.031 0.000 1.119 37 L CA 0.658 55.541 54.840 0.071 0.000 0.790 37 L CB -0.243 41.860 42.059 0.074 0.000 0.919 37 L HN 0.293 nan 8.230 nan 0.000 0.443 38 L N -0.716 120.517 121.223 0.017 0.000 2.275 38 L HA -0.124 4.266 4.340 0.083 0.000 0.215 38 L C 1.190 178.050 176.870 -0.017 0.000 1.119 38 L CA 0.374 55.209 54.840 -0.007 0.000 0.790 38 L CB -0.475 41.572 42.059 -0.021 0.000 0.919 38 L HN 0.306 nan 8.230 nan 0.000 0.443 39 N N 1.052 119.748 118.700 -0.005 0.000 2.406 39 N HA -0.003 4.787 4.740 0.083 0.000 0.251 39 N C 0.434 175.934 175.510 -0.017 0.000 1.069 39 N CA 0.065 53.109 53.050 -0.010 0.000 0.947 39 N CB 1.021 39.509 38.487 0.003 0.000 1.111 39 N HN -0.045 nan 8.380 nan 0.000 0.497 40 K N 2.323 122.707 120.400 -0.027 0.000 2.458 40 K HA 0.133 4.503 4.320 0.083 0.000 0.194 40 K C 0.134 176.703 176.600 -0.051 0.000 1.024 40 K CA 0.070 56.334 56.287 -0.038 0.000 1.108 40 K CB 0.177 32.658 32.500 -0.033 0.000 0.846 40 K HN 0.515 nan 8.250 nan 0.000 0.518 41 N N 0.330 119.003 118.700 -0.046 0.000 2.322 41 N HA 0.024 4.814 4.740 0.083 0.000 0.194 41 N C 0.076 175.533 175.510 -0.089 0.000 1.126 41 N CA 0.160 53.176 53.050 -0.056 0.000 0.845 41 N CB 0.470 38.938 38.487 -0.033 0.000 0.976 41 N HN 0.217 nan 8.380 nan 0.000 0.475 42 M N 0.409 119.946 119.600 -0.104 0.000 2.322 42 M HA 0.210 4.740 4.480 0.083 0.000 0.285 42 M C -1.770 174.404 176.300 -0.209 0.000 1.119 42 M CA -0.514 54.692 55.300 -0.156 0.000 0.953 42 M CB 2.144 34.720 32.600 -0.039 0.000 1.701 42 M HN -0.283 nan 8.290 nan 0.000 0.479 43 E N 2.962 122.927 120.200 -0.390 0.000 2.266 43 E HA 0.220 4.620 4.350 0.083 0.000 0.277 43 E C -1.313 174.928 176.600 -0.597 0.000 1.018 43 E CA -0.290 55.875 56.400 -0.391 0.000 0.840 43 E CB 1.877 31.365 29.700 -0.354 0.000 1.082 43 E HN 0.685 nan 8.360 nan 0.000 0.395 44 Q N 1.773 121.207 119.800 -0.610 0.000 2.322 44 Q HA 0.303 4.693 4.340 0.083 0.000 0.256 44 Q C -1.163 174.265 176.000 -0.955 0.000 0.960 44 Q CA -0.402 54.834 55.803 -0.945 0.000 0.934 44 Q CB 0.847 29.249 28.738 -0.561 0.000 1.200 44 Q HN 0.188 nan 8.270 nan 0.000 0.435 45 V N 5.587 124.956 119.914 -0.909 0.000 2.417 45 V HA 0.335 4.505 4.120 0.083 0.000 0.291 45 V C -0.979 174.870 176.094 -0.409 0.000 1.024 45 V CA -0.649 61.283 62.300 -0.612 0.000 0.861 45 V CB 0.766 32.276 31.823 -0.522 0.000 0.985 45 V HN 0.666 nan 8.190 nan 0.000 0.436 46 Y N 2.551 122.910 120.300 0.098 0.000 2.387 46 Y HA 0.650 5.249 4.550 0.082 0.000 0.330 46 Y C 0.478 176.465 175.900 0.145 0.000 1.133 46 Y CA -0.740 57.425 58.100 0.107 0.000 1.152 46 Y CB 1.400 39.887 38.460 0.045 0.000 1.215 46 Y HN 0.551 nan 8.280 nan 0.000 0.466 47 C N 0.138 119.606 119.300 0.279 0.000 2.719 47 C HA 0.345 4.855 4.460 0.083 0.000 0.327 47 C C 1.489 176.516 174.990 0.062 0.000 1.238 47 C CA -0.714 58.393 59.018 0.149 0.000 1.727 47 C CB 1.497 29.339 27.740 0.171 0.000 2.256 47 C HN 1.112 nan 8.230 nan 0.000 0.489 48 C N 1.523 120.812 119.300 -0.018 0.000 2.453 48 C HA -0.002 4.508 4.460 0.083 0.000 0.277 48 C C 0.985 175.973 174.990 -0.003 0.000 1.262 48 C CA 1.090 60.086 59.018 -0.037 0.000 1.718 48 C CB -1.506 26.181 27.740 -0.089 0.000 2.031 48 C HN 1.001 nan 8.230 nan 0.000 0.480 49 N N -0.860 117.846 118.700 0.009 0.000 2.853 49 N HA 0.250 5.040 4.740 0.083 0.000 0.258 49 N C -0.362 175.159 175.510 0.018 0.000 1.444 49 N CA -0.576 52.484 53.050 0.016 0.000 0.837 49 N CB 0.458 38.955 38.487 0.017 0.000 1.489 49 N HN -0.122 nan 8.380 nan 0.000 0.529 50 E N -0.482 119.718 120.200 0.001 0.000 2.152 50 E HA 0.059 4.459 4.350 0.083 0.000 0.192 50 E C 1.375 177.944 176.600 -0.052 0.000 0.983 50 E CA 0.473 56.863 56.400 -0.016 0.000 0.818 50 E CB -0.166 29.510 29.700 -0.041 0.000 0.758 50 E HN 0.510 nan 8.360 nan 0.000 0.467 51 L N 1.126 122.316 121.223 -0.055 0.000 1.994 51 L HA -0.169 4.221 4.340 0.083 0.000 0.208 51 L C 1.319 178.121 176.870 -0.114 0.000 1.071 51 L CA 1.805 56.565 54.840 -0.132 0.000 0.745 51 L CB -0.534 41.499 42.059 -0.042 0.000 0.892 51 L HN 0.046 nan 8.230 nan 0.000 0.431 52 N N -1.028 117.684 118.700 0.020 0.000 2.166 52 N HA -0.211 4.579 4.740 0.083 0.000 0.186 52 N C 2.058 177.592 175.510 0.039 0.000 1.019 52 N CA 1.462 54.560 53.050 0.080 0.000 0.856 52 N CB -1.241 37.277 38.487 0.051 0.000 0.993 52 N HN 0.568 nan 8.380 nan 0.000 0.426 53 C N 0.631 119.943 119.300 0.019 0.000 2.413 53 C HA -0.009 4.501 4.460 0.083 0.000 0.276 53 C C 2.736 177.698 174.990 -0.046 0.000 1.236 53 C CA 1.384 60.418 59.018 0.027 0.000 1.735 53 C CB -1.313 26.475 27.740 0.080 0.000 2.031 53 C HN 0.510 nan 8.230 nan 0.000 0.474 54 G N -0.978 107.782 108.800 -0.068 0.000 2.402 54 G HA2 -0.114 3.896 3.960 0.083 0.000 0.216 54 G HA3 -0.114 3.896 3.960 0.083 0.000 0.216 54 G C 1.328 176.198 174.900 -0.049 0.000 1.162 54 G CA 0.697 45.739 45.100 -0.097 0.000 0.777 54 G HN 0.476 nan 8.290 nan 0.000 0.539 55 F N 1.793 121.732 119.950 -0.019 0.000 2.293 55 F HA 0.061 4.641 4.527 0.088 0.000 0.300 55 F C 2.949 178.680 175.800 -0.114 0.000 1.086 55 F CA 0.608 58.609 58.000 0.003 0.000 1.375 55 F CB -0.440 38.574 39.000 0.024 0.000 1.045 55 F HN 0.087 nan 8.300 nan 0.000 0.516 56 S N -0.026 115.636 115.700 -0.063 0.000 2.356 56 S HA -0.161 4.359 4.470 0.083 0.000 0.223 56 S C 2.437 176.628 174.600 -0.682 0.000 1.032 56 S CA 1.092 59.032 58.200 -0.433 0.000 1.005 56 S CB -0.632 62.172 63.200 -0.660 0.000 0.867 56 S HN 0.347 nan 8.310 nan 0.000 0.449 57 A N 1.559 124.055 122.820 -0.540 0.000 1.908 57 A HA -0.169 4.201 4.320 0.083 0.000 0.218 57 A C 2.092 179.726 177.584 0.082 0.000 1.181 57 A CA 1.612 53.557 52.037 -0.154 0.000 0.627 57 A CB -0.598 18.427 19.000 0.041 0.000 0.818 57 A HN 0.481 nan 8.150 nan 0.000 0.445 58 E N -0.110 120.165 120.200 0.124 0.000 2.077 58 E HA -0.163 4.237 4.350 0.083 0.000 0.193 58 E C 2.147 178.902 176.600 0.258 0.000 0.989 58 E CA 1.416 57.961 56.400 0.241 0.000 0.800 58 E CB -0.495 29.446 29.700 0.402 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.452 59 G N -0.298 108.616 108.800 0.189 0.000 2.402 59 G HA2 -0.294 3.716 3.960 0.083 0.000 0.216 59 G HA3 -0.294 3.716 3.960 0.083 0.000 0.216 59 G C 1.529 176.565 174.900 0.226 0.000 1.162 59 G CA 0.801 46.014 45.100 0.187 0.000 0.777 59 G HN 0.365 nan 8.290 nan 0.000 0.539 60 Y N 1.906 122.225 120.300 0.032 0.000 2.165 60 Y HA -0.061 4.538 4.550 0.083 0.000 0.286 60 Y C 2.940 178.880 175.900 0.066 0.000 1.155 60 Y CA 1.503 59.632 58.100 0.049 0.000 1.164 60 Y CB -0.182 38.403 38.460 0.207 0.000 0.978 60 Y HN 0.249 nan 8.280 nan 0.000 0.513 61 A N 0.240 123.219 122.820 0.264 0.000 2.019 61 A HA -0.181 4.189 4.320 0.083 0.000 0.219 61 A C 2.217 179.866 177.584 0.108 0.000 1.164 61 A CA 1.583 53.727 52.037 0.178 0.000 0.644 61 A CB -0.542 18.567 19.000 0.181 0.000 0.805 61 A HN 0.539 nan 8.150 nan 0.000 0.449 62 R N -0.700 119.900 120.500 0.166 0.000 2.115 62 R HA -0.022 4.368 4.340 0.083 0.000 0.230 62 R C 2.228 178.611 176.300 0.137 0.000 1.111 62 R CA 1.186 57.412 56.100 0.210 0.000 0.976 62 R CB -0.269 30.246 30.300 0.359 0.000 0.870 62 R HN 0.512 nan 8.270 nan 0.000 0.445 63 A N 0.121 122.893 122.820 -0.080 0.000 1.997 63 A HA 0.022 4.392 4.320 0.083 0.000 0.212 63 A C 1.792 179.185 177.584 -0.319 0.000 1.178 63 A CA 0.733 52.544 52.037 -0.377 0.000 0.698 63 A CB 0.263 18.678 19.000 -0.974 0.000 0.842 63 A HN -0.016 nan 8.150 nan 0.000 0.458 64 K N -2.149 118.062 120.400 -0.316 0.000 2.367 64 K HA 0.305 4.675 4.320 0.083 0.000 0.195 64 K C 1.086 177.646 176.600 -0.066 0.000 1.060 64 K CA 0.960 57.099 56.287 -0.247 0.000 1.022 64 K CB 0.549 32.814 32.500 -0.392 0.000 0.894 64 K HN 0.620 nan 8.250 nan 0.000 0.540 65 G N -0.989 107.800 108.800 -0.019 0.000 2.279 65 G HA2 -0.111 3.899 3.960 0.083 0.000 0.223 65 G HA3 -0.111 3.899 3.960 0.083 0.000 0.223 65 G C 0.176 175.123 174.900 0.078 0.000 1.015 65 G CA 0.065 45.183 45.100 0.031 0.000 0.621 65 G HN 0.653 nan 8.290 nan 0.000 0.506 66 A N -1.204 121.688 122.820 0.121 0.000 2.564 66 A HA 1.148 5.518 4.320 0.083 0.000 0.291 66 A C -0.334 177.409 177.584 0.265 0.000 1.102 66 A CA 0.842 52.970 52.037 0.152 0.000 0.660 66 A CB 0.624 19.691 19.000 0.111 0.000 1.283 66 A HN 2.293 nan 8.150 nan 0.000 0.430 67 A N -1.208 121.748 122.820 0.226 0.000 2.540 67 A HA 1.032 5.402 4.320 0.083 0.000 0.291 67 A C -0.748 176.929 177.584 0.155 0.000 1.083 67 A CA 0.064 52.258 52.037 0.261 0.000 0.650 67 A CB 0.418 19.644 19.000 0.377 0.000 1.292 67 A HN 2.681 nan 8.150 nan 0.000 0.435 68 A N -0.682 122.227 122.820 0.148 0.000 2.486 68 A HA 0.968 5.338 4.320 0.083 0.000 0.300 68 A C -0.424 177.278 177.584 0.198 0.000 1.048 68 A CA 0.096 52.208 52.037 0.124 0.000 0.696 68 A CB 1.359 20.396 19.000 0.061 0.000 1.278 68 A HN 2.554 nan 8.150 nan 0.000 0.405 69 A N 1.001 123.913 122.820 0.154 0.000 2.386 69 A HA 0.756 5.126 4.320 0.083 0.000 0.311 69 A C -1.095 176.563 177.584 0.122 0.000 1.068 69 A CA -0.510 51.632 52.037 0.176 0.000 0.743 69 A CB 1.478 20.558 19.000 0.134 0.000 1.258 69 A HN 1.385 nan 8.150 nan 0.000 0.429 70 V N 2.718 122.719 119.914 0.145 0.000 2.487 70 V HA 0.683 4.853 4.120 0.083 0.000 0.298 70 V C 0.040 176.201 176.094 0.112 0.000 1.028 70 V CA -0.327 62.038 62.300 0.107 0.000 0.860 70 V CB 1.172 33.064 31.823 0.115 0.000 0.991 70 V HN 1.278 nan 8.190 nan 0.000 0.427 71 V N 1.484 121.447 119.914 0.082 0.000 3.156 71 V HA 0.814 4.984 4.120 0.083 0.000 0.310 71 V C -0.325 175.822 176.094 0.088 0.000 1.234 71 V CA -0.590 61.753 62.300 0.071 0.000 1.065 71 V CB 2.029 33.867 31.823 0.024 0.000 1.088 71 V HN 0.744 nan 8.190 nan 0.000 0.451 72 T N -0.250 114.356 114.554 0.087 0.000 2.927 72 T HA 0.511 4.911 4.350 0.083 0.000 0.281 72 T C -0.826 173.962 174.700 0.147 0.000 0.998 72 T CA -0.253 61.949 62.100 0.170 0.000 1.019 72 T CB 0.794 69.784 68.868 0.203 0.000 1.061 72 T HN 0.835 nan 8.240 nan 0.000 0.518 73 Y N 3.170 123.538 120.300 0.113 0.000 2.717 73 Y HA 0.237 4.831 4.550 0.074 0.000 0.330 73 Y C 1.626 177.509 175.900 -0.028 0.000 1.217 73 Y CA 1.776 59.848 58.100 -0.046 0.000 1.506 73 Y CB -0.192 38.039 38.460 -0.381 0.000 1.268 73 Y HN 1.010 nan 8.280 nan 0.000 0.561 74 S N 1.840 117.167 115.700 -0.622 0.000 4.112 74 S HA -0.329 4.192 4.470 0.083 0.000 0.265 74 S C 1.473 175.926 174.600 -0.244 0.000 1.845 74 S CA 2.671 60.589 58.200 -0.471 0.000 4.199 74 S CB -1.867 61.159 63.200 -0.289 0.000 0.291 74 S HN 1.373 nan 8.310 nan 0.000 0.455 75 V N 0.886 120.683 119.914 -0.196 0.000 2.469 75 V HA 0.197 4.367 4.120 0.083 0.000 0.251 75 V C 2.297 178.285 176.094 -0.176 0.000 1.064 75 V CA 2.639 64.824 62.300 -0.191 0.000 1.066 75 V CB -1.489 30.148 31.823 -0.310 0.000 0.667 75 V HN 0.879 nan 8.190 nan 0.000 0.461 76 G N -0.618 108.074 108.800 -0.180 0.000 2.490 76 G HA2 0.189 4.199 3.960 0.083 0.000 0.211 76 G HA3 0.189 4.199 3.960 0.083 0.000 0.211 76 G C 1.664 176.448 174.900 -0.193 0.000 1.159 76 G CA 0.732 45.752 45.100 -0.132 0.000 0.819 76 G HN 0.766 nan 8.290 nan 0.000 0.539 77 A N 0.590 123.235 122.820 -0.292 0.000 1.898 77 A HA 0.134 4.504 4.320 0.083 0.000 0.216 77 A C 2.325 179.360 177.584 -0.915 0.000 1.181 77 A CA 1.216 52.946 52.037 -0.513 0.000 0.620 77 A CB -0.411 18.276 19.000 -0.520 0.000 0.819 77 A HN 0.266 nan 8.150 nan 0.000 0.442 78 L N 0.808 121.611 121.223 -0.700 0.000 2.017 78 L HA -0.165 4.225 4.340 0.083 0.000 0.208 78 L C 3.039 179.778 176.870 -0.219 0.000 1.073 78 L CA 2.399 56.911 54.840 -0.547 0.000 0.745 78 L CB -0.773 41.164 42.059 -0.203 0.000 0.894 78 L HN 0.580 nan 8.230 nan 0.000 0.432 79 S N -0.797 114.812 115.700 -0.151 0.000 2.368 79 S HA -0.176 4.344 4.470 0.083 0.000 0.225 79 S C 2.153 176.716 174.600 -0.061 0.000 1.030 79 S CA 0.861 59.030 58.200 -0.051 0.000 0.999 79 S CB -0.869 62.307 63.200 -0.039 0.000 0.844 79 S HN 0.330 nan 8.310 nan 0.000 0.459 80 A N 1.258 124.006 122.820 -0.120 0.000 1.972 80 A HA 0.079 4.449 4.320 0.083 0.000 0.219 80 A C 1.869 179.486 177.584 0.054 0.000 1.169 80 A CA 1.222 53.208 52.037 -0.085 0.000 0.635 80 A CB -1.044 17.916 19.000 -0.068 0.000 0.810 80 A HN 0.475 nan 8.150 nan 0.000 0.446 81 F N 0.685 120.613 119.950 -0.037 0.000 2.147 81 F HA -0.204 4.371 4.527 0.079 0.000 0.301 81 F C 2.171 177.969 175.800 -0.004 0.000 1.084 81 F CA 1.237 59.224 58.000 -0.021 0.000 1.268 81 F CB -0.965 38.034 39.000 -0.002 0.000 1.009 81 F HN 0.330 nan 8.300 nan 0.000 0.486 82 D N 0.002 120.534 120.400 0.220 0.000 2.104 82 D HA -0.155 4.535 4.640 0.083 0.000 0.194 82 D C 2.231 178.578 176.300 0.079 0.000 0.994 82 D CA 1.478 55.640 54.000 0.270 0.000 0.830 82 D CB -0.163 40.780 40.800 0.239 0.000 0.959 82 D HN 0.206 nan 8.370 nan 0.000 0.452 83 A N 0.246 122.864 122.820 -0.337 0.000 2.014 83 A HA -0.052 4.318 4.320 0.083 0.000 0.218 83 A C 2.209 179.642 177.584 -0.251 0.000 1.163 83 A CA 0.498 52.140 52.037 -0.658 0.000 0.652 83 A CB -0.262 18.114 19.000 -1.040 0.000 0.808 83 A HN 0.229 nan 8.150 nan 0.000 0.449 84 I N 0.021 120.510 120.570 -0.135 0.000 2.233 84 I HA -0.120 4.100 4.170 0.083 0.000 0.243 84 I C 2.712 178.694 176.117 -0.226 0.000 1.093 84 I CA 1.380 62.632 61.300 -0.080 0.000 1.380 84 I CB -1.963 36.067 38.000 0.050 0.000 1.067 84 I HN 0.326 nan 8.210 nan 0.000 0.413 85 G N 0.931 109.531 108.800 -0.332 0.000 2.503 85 G HA2 -0.251 3.759 3.960 0.083 0.000 0.221 85 G HA3 -0.251 3.759 3.960 0.083 0.000 0.221 85 G C 1.741 175.732 174.900 -1.514 0.000 1.131 85 G CA 1.064 45.745 45.100 -0.699 0.000 0.756 85 G HN 0.488 nan 8.290 nan 0.000 0.572 86 G N 0.938 108.752 108.800 -1.644 0.000 2.418 86 G HA2 0.071 4.081 3.960 0.083 0.000 0.217 86 G HA3 0.071 4.081 3.960 0.083 0.000 0.217 86 G C 2.039 176.648 174.900 -0.484 0.000 1.158 86 G CA 1.423 45.588 45.100 -1.558 0.000 0.771 86 G HN 0.673 nan 8.290 nan 0.000 0.545 87 A N -0.435 122.243 122.820 -0.236 0.000 2.019 87 A HA 0.016 4.386 4.320 0.083 0.000 0.219 87 A C 2.163 179.712 177.584 -0.058 0.000 1.164 87 A CA 1.548 53.552 52.037 -0.055 0.000 0.644 87 A CB -0.511 18.493 19.000 0.006 0.000 0.805 87 A HN 0.454 nan 8.150 nan 0.000 0.449 88 Y N 0.297 120.465 120.300 -0.221 0.000 2.184 88 Y HA 0.037 4.642 4.550 0.092 0.000 0.290 88 Y C 2.659 178.497 175.900 -0.102 0.000 1.129 88 Y CA 1.037 59.048 58.100 -0.149 0.000 1.144 88 Y CB -0.461 37.899 38.460 -0.168 0.000 0.995 88 Y HN 0.291 nan 8.280 nan 0.000 0.513 89 A N -0.124 122.762 122.820 0.110 0.000 1.972 89 A HA -0.127 4.243 4.320 0.083 0.000 0.219 89 A C 1.738 179.369 177.584 0.078 0.000 1.169 89 A CA 1.798 53.939 52.037 0.174 0.000 0.635 89 A CB -0.379 18.826 19.000 0.342 0.000 0.810 89 A HN 0.489 nan 8.150 nan 0.000 0.446 90 E N 0.325 120.534 120.200 0.015 0.000 2.444 90 E HA 0.036 4.436 4.350 0.083 0.000 0.191 90 E C -0.529 176.071 176.600 0.000 0.000 1.041 90 E CA -0.210 56.197 56.400 0.013 0.000 0.883 90 E CB -0.280 29.429 29.700 0.014 0.000 1.024 90 E HN 0.603 nan 8.360 nan 0.000 0.470 91 N N 0.870 119.537 118.700 -0.055 0.000 2.725 91 N HA -0.209 4.581 4.740 0.083 0.000 0.251 91 N C -0.692 174.787 175.510 -0.052 0.000 1.031 91 N CA 0.646 53.640 53.050 -0.094 0.000 0.720 91 N CB -1.495 36.952 38.487 -0.068 0.000 0.930 91 N HN 0.219 nan 8.380 nan 0.000 0.543 92 L N 0.321 121.524 121.223 -0.034 0.000 2.341 92 L HA 0.449 4.839 4.340 0.083 0.000 0.278 92 L C -2.082 174.789 176.870 0.001 0.000 1.005 92 L CA -1.855 52.993 54.840 0.013 0.000 0.818 92 L CB 2.027 44.130 42.059 0.073 0.000 1.259 92 L HN -0.207 nan 8.230 nan 0.000 0.418 93 P HA 0.112 nan 4.420 nan 0.000 0.238 93 P C -0.594 176.732 177.300 0.042 0.000 1.794 93 P CA -0.129 62.973 63.100 0.004 0.000 1.088 93 P CB 0.240 31.938 31.700 -0.004 0.000 1.923 94 V N 4.725 124.670 119.914 0.051 0.000 2.406 94 V HA 0.256 4.426 4.120 0.083 0.000 0.272 94 V C 0.741 176.872 176.094 0.060 0.000 1.043 94 V CA -0.513 61.833 62.300 0.076 0.000 0.915 94 V CB 1.071 32.947 31.823 0.087 0.000 0.988 94 V HN 0.281 nan 8.190 nan 0.000 0.466 95 I N 6.062 126.667 120.570 0.057 0.000 2.312 95 I HA 0.294 4.514 4.170 0.083 0.000 0.291 95 I C -0.321 175.826 176.117 0.049 0.000 1.031 95 I CA -0.287 61.034 61.300 0.036 0.000 1.293 95 I CB 1.192 39.195 38.000 0.006 0.000 1.403 95 I HN 0.421 nan 8.210 nan 0.000 0.484 96 L N 8.988 130.249 121.223 0.064 0.000 2.272 96 L HA 0.571 4.961 4.340 0.083 0.000 0.289 96 L C -0.795 176.060 176.870 -0.025 0.000 1.032 96 L CA -0.009 54.878 54.840 0.078 0.000 0.810 96 L CB 0.802 42.977 42.059 0.194 0.000 1.205 96 L HN 0.379 nan 8.230 nan 0.000 0.422 97 I N 4.262 124.808 120.570 -0.040 0.000 2.389 97 I HA 0.438 4.658 4.170 0.083 0.000 0.288 97 I C 0.089 176.168 176.117 -0.063 0.000 0.999 97 I CA 0.034 61.264 61.300 -0.116 0.000 1.129 97 I CB 1.793 39.742 38.000 -0.085 0.000 1.288 97 I HN 0.586 nan 8.210 nan 0.000 0.444 98 S N 3.658 119.293 115.700 -0.108 0.000 2.549 98 S HA 0.788 5.308 4.470 0.083 0.000 0.297 98 S C 0.291 174.915 174.600 0.041 0.000 1.115 98 S CA -0.584 57.624 58.200 0.015 0.000 1.059 98 S CB 1.062 64.322 63.200 0.100 0.000 1.046 98 S HN 0.806 nan 8.310 nan 0.000 0.506 99 G N 1.671 110.535 108.800 0.108 0.000 2.636 99 G HA2 0.579 4.589 3.960 0.083 0.000 0.246 99 G HA3 0.579 4.589 3.960 0.083 0.000 0.246 99 G C -0.245 174.703 174.900 0.080 0.000 1.216 99 G CA 0.139 45.318 45.100 0.130 0.000 0.854 99 G HN 1.123 nan 8.290 nan 0.000 0.572 100 A N 1.192 123.971 122.820 -0.068 0.000 2.602 100 A HA 0.876 5.246 4.320 0.083 0.000 0.290 100 A C -2.944 174.308 177.584 -0.553 0.000 1.114 100 A CA -1.290 50.504 52.037 -0.406 0.000 0.683 100 A CB 1.163 20.081 19.000 -0.136 0.000 1.281 100 A HN 0.511 nan 8.150 nan 0.000 0.416 101 P HA 0.027 nan 4.420 nan 0.000 0.269 101 P C -0.361 176.855 177.300 -0.141 0.000 1.217 101 P CA -0.330 62.432 63.100 -0.564 0.000 0.783 101 P CB 0.343 31.526 31.700 -0.863 0.000 0.898 102 N N 2.655 121.341 118.700 -0.024 0.000 2.357 102 N HA -0.106 4.684 4.740 0.083 0.000 0.257 102 N C 0.973 176.517 175.510 0.056 0.000 1.250 102 N CA 0.158 53.232 53.050 0.039 0.000 0.862 102 N CB 0.252 38.769 38.487 0.050 0.000 1.066 102 N HN 0.345 nan 8.380 nan 0.000 0.468 103 N N 3.570 122.341 118.700 0.117 0.000 2.519 103 N HA -0.138 4.652 4.740 0.083 0.000 0.186 103 N C 0.367 175.970 175.510 0.155 0.000 1.062 103 N CA 0.930 54.086 53.050 0.177 0.000 0.910 103 N CB -0.244 38.312 38.487 0.115 0.000 0.958 103 N HN 0.473 nan 8.380 nan 0.000 0.445 104 N N 0.426 119.181 118.700 0.093 0.000 2.494 104 N HA -0.047 4.743 4.740 0.083 0.000 0.182 104 N C -0.010 175.530 175.510 0.050 0.000 1.076 104 N CA 0.531 53.625 53.050 0.073 0.000 0.908 104 N CB 0.075 38.611 38.487 0.081 0.000 0.967 104 N HN 0.345 nan 8.380 nan 0.000 0.449 105 D N -0.205 120.200 120.400 0.008 0.000 2.340 105 D HA 0.006 4.696 4.640 0.083 0.000 0.220 105 D C 0.209 176.400 176.300 -0.182 0.000 1.039 105 D CA 0.301 54.276 54.000 -0.042 0.000 0.866 105 D CB 0.186 40.922 40.800 -0.108 0.000 0.913 105 D HN 0.312 nan 8.370 nan 0.000 0.523 106 H N 0.491 119.522 119.070 -0.065 0.000 2.548 106 H HA 0.337 4.938 4.556 0.075 0.000 0.331 106 H C 0.986 176.264 175.328 -0.084 0.000 1.093 106 H CA -0.108 55.909 56.048 -0.052 0.000 1.367 106 H CB 1.385 31.043 29.762 -0.174 0.000 1.455 106 H HN -0.051 nan 8.280 nan 0.000 0.519 107 A N 2.220 125.068 122.820 0.046 0.000 2.745 107 A HA -0.201 4.169 4.320 0.083 0.000 0.296 107 A C 1.198 178.730 177.584 -0.086 0.000 1.500 107 A CA 1.104 53.135 52.037 -0.010 0.000 0.766 107 A CB -1.838 17.163 19.000 0.002 0.000 1.030 107 A HN 0.870 nan 8.150 nan 0.000 0.489 108 A N -1.215 121.494 122.820 -0.186 0.000 2.551 108 A HA 0.600 4.970 4.320 0.083 0.000 0.252 108 A C 2.089 179.467 177.584 -0.343 0.000 1.199 108 A CA 1.279 53.076 52.037 -0.399 0.000 0.972 108 A CB -0.298 18.174 19.000 -0.880 0.000 1.153 108 A HN 2.616 nan 8.150 nan 0.000 0.559 109 G N 0.153 108.876 108.800 -0.128 0.000 2.198 109 G HA2 -0.269 3.741 3.960 0.083 0.000 0.260 109 G HA3 -0.269 3.741 3.960 0.083 0.000 0.260 109 G C -0.141 174.857 174.900 0.163 0.000 1.025 109 G CA 0.608 45.717 45.100 0.015 0.000 0.769 109 G HN 0.828 nan 8.290 nan 0.000 0.507 110 H N -1.008 118.114 119.070 0.088 0.000 2.489 110 H HA 0.469 5.075 4.556 0.083 0.000 0.322 110 H C 0.024 175.464 175.328 0.188 0.000 1.091 110 H CA -1.103 55.010 56.048 0.108 0.000 1.291 110 H CB 1.847 31.657 29.762 0.080 0.000 1.436 110 H HN 0.103 nan 8.280 nan 0.000 0.480 111 V N 5.940 126.015 119.914 0.269 0.000 2.407 111 V HA 0.201 4.371 4.120 0.083 0.000 0.278 111 V C 0.102 176.344 176.094 0.245 0.000 1.037 111 V CA -0.441 62.014 62.300 0.258 0.000 0.900 111 V CB 0.962 32.878 31.823 0.156 0.000 0.983 111 V HN 0.529 nan 8.190 nan 0.000 0.459 112 L N 4.534 125.949 121.223 0.320 0.000 2.341 112 L HA 0.591 4.981 4.340 0.083 0.000 0.267 112 L C 0.196 177.206 176.870 0.234 0.000 1.009 112 L CA -0.982 53.981 54.840 0.205 0.000 0.819 112 L CB 1.895 43.924 42.059 -0.050 0.000 1.323 112 L HN 0.777 nan 8.230 nan 0.000 0.425 113 H N 0.846 119.975 119.070 0.099 0.000 2.757 113 H HA 0.074 4.683 4.556 0.089 0.000 0.370 113 H C -0.040 175.419 175.328 0.217 0.000 1.172 113 H CA 0.102 56.172 56.048 0.037 0.000 1.426 113 H CB 0.515 30.150 29.762 -0.212 0.000 1.438 113 H HN 0.733 nan 8.280 nan 0.000 0.612 114 H N -1.742 117.449 119.070 0.203 0.000 3.641 114 H HA -0.169 4.436 4.556 0.082 0.000 0.193 114 H C 0.299 175.780 175.328 0.253 0.000 1.013 114 H CA 0.888 57.058 56.048 0.203 0.000 1.212 114 H CB -1.715 28.196 29.762 0.248 0.000 1.089 114 H HN 0.935 nan 8.280 nan 0.000 0.339 115 A N 0.091 123.153 122.820 0.404 0.000 2.373 115 A HA 0.687 5.057 4.320 0.083 0.000 0.291 115 A C 1.480 179.219 177.584 0.258 0.000 1.171 115 A CA -0.160 52.153 52.037 0.461 0.000 0.922 115 A CB 0.535 19.955 19.000 0.700 0.000 1.400 115 A HN 0.109 nan 8.150 nan 0.000 0.474 116 L N -0.012 121.300 121.223 0.148 0.000 2.552 116 L HA 0.168 4.558 4.340 0.083 0.000 0.227 116 L C 1.707 178.584 176.870 0.011 0.000 1.146 116 L CA 1.085 55.906 54.840 -0.031 0.000 0.858 116 L CB -0.467 41.439 42.059 -0.255 0.000 0.969 116 L HN 1.201 nan 8.230 nan 0.000 0.451 117 G N -0.108 108.739 108.800 0.078 0.000 2.176 117 G HA2 -0.243 3.767 3.960 0.083 0.000 0.232 117 G HA3 -0.243 3.767 3.960 0.083 0.000 0.232 117 G C 0.320 175.238 174.900 0.030 0.000 0.986 117 G CA -0.115 45.025 45.100 0.066 0.000 0.643 117 G HN 0.324 nan 8.290 nan 0.000 0.522 118 K N -0.110 120.276 120.400 -0.024 0.000 2.127 118 K HA 0.597 4.967 4.320 0.083 0.000 0.240 118 K C 1.722 178.232 176.600 -0.149 0.000 1.024 118 K CA 0.182 56.417 56.287 -0.087 0.000 0.918 118 K CB 0.579 32.994 32.500 -0.142 0.000 1.108 118 K HN 0.194 nan 8.250 nan 0.000 0.485 119 T N -2.823 111.624 114.554 -0.179 0.000 3.086 119 T HA 0.045 4.445 4.350 0.083 0.000 0.250 119 T C -0.099 174.318 174.700 -0.472 0.000 1.074 119 T CA -0.284 61.705 62.100 -0.185 0.000 0.988 119 T CB -0.418 68.433 68.868 -0.028 0.000 0.988 119 T HN 0.581 nan 8.240 nan 0.000 0.530 120 D N 0.349 120.391 120.400 -0.597 0.000 2.268 120 D HA 0.351 5.041 4.640 0.083 0.000 0.249 120 D C -0.937 174.840 176.300 -0.872 0.000 1.008 120 D CA -1.245 52.435 54.000 -0.533 0.000 0.939 120 D CB 0.602 41.285 40.800 -0.195 0.000 1.170 120 D HN 0.212 nan 8.370 nan 0.000 0.468 121 Y N -0.840 119.493 120.300 0.055 0.000 2.685 121 Y HA 0.154 4.751 4.550 0.078 0.000 0.257 121 Y C 0.582 176.568 175.900 0.143 0.000 1.053 121 Y CA -0.614 57.527 58.100 0.069 0.000 1.106 121 Y CB 0.087 38.482 38.460 -0.108 0.000 1.193 121 Y HN 0.646 nan 8.280 nan 0.000 0.602 122 H N -2.324 116.886 119.070 0.233 0.000 2.652 122 H HA 0.048 4.608 4.556 0.007 0.000 0.274 122 H C 1.282 176.692 175.328 0.137 0.000 1.021 122 H CA 0.116 56.285 56.048 0.202 0.000 1.187 122 H CB -0.342 29.528 29.762 0.181 0.000 1.505 122 H HN 0.545 nan 8.280 nan 0.000 0.530 123 Y N 1.452 121.741 120.300 -0.019 0.000 2.224 123 Y HA -0.136 4.442 4.550 0.048 0.000 0.289 123 Y C 2.553 178.509 175.900 0.093 0.000 1.146 123 Y CA 1.331 59.442 58.100 0.018 0.000 1.182 123 Y CB -0.474 37.951 38.460 -0.058 0.000 0.983 123 Y HN 0.190 nan 8.280 nan 0.000 0.524 124 Q N 0.634 120.198 119.800 -0.394 0.000 2.046 124 Q HA -0.180 4.210 4.340 0.083 0.000 0.200 124 Q C 2.254 178.225 176.000 -0.049 0.000 0.975 124 Q CA 1.733 57.436 55.803 -0.168 0.000 0.836 124 Q CB -0.239 28.259 28.738 -0.398 0.000 0.896 124 Q HN 0.592 nan 8.270 nan 0.000 0.428 125 L N 1.239 122.455 121.223 -0.011 0.000 2.013 125 L HA -0.217 4.173 4.340 0.083 0.000 0.212 125 L C 2.051 178.855 176.870 -0.109 0.000 1.073 125 L CA 1.955 56.750 54.840 -0.075 0.000 0.753 125 L CB -0.451 41.709 42.059 0.168 0.000 0.890 125 L HN 0.212 nan 8.230 nan 0.000 0.432 126 E N -0.525 119.692 120.200 0.028 0.000 2.072 126 E HA -0.218 4.183 4.350 0.083 0.000 0.191 126 E C 2.225 178.793 176.600 -0.052 0.000 0.985 126 E CA 1.788 58.205 56.400 0.027 0.000 0.801 126 E CB -0.397 29.386 29.700 0.137 0.000 0.750 126 E HN 0.604 nan 8.360 nan 0.000 0.452 127 M N 0.262 119.838 119.600 -0.039 0.000 2.159 127 M HA -0.119 4.411 4.480 0.083 0.000 0.263 127 M C 2.364 178.420 176.300 -0.407 0.000 1.063 127 M CA 1.523 56.759 55.300 -0.107 0.000 1.110 127 M CB -0.302 32.349 32.600 0.085 0.000 1.374 127 M HN 0.055 nan 8.290 nan 0.000 0.411 128 A N 0.733 123.202 122.820 -0.584 0.000 1.902 128 A HA -0.184 4.186 4.320 0.083 0.000 0.217 128 A C 2.075 179.373 177.584 -0.477 0.000 1.181 128 A CA 1.739 53.254 52.037 -0.870 0.000 0.623 128 A CB -0.570 17.740 19.000 -1.151 0.000 0.818 128 A HN 0.434 nan 8.150 nan 0.000 0.443 129 K N 0.093 120.317 120.400 -0.292 0.000 2.218 129 K HA -0.151 4.219 4.320 0.083 0.000 0.205 129 K C 1.531 178.027 176.600 -0.172 0.000 1.046 129 K CA 1.322 57.513 56.287 -0.160 0.000 0.933 129 K CB -0.272 32.177 32.500 -0.085 0.000 0.728 129 K HN 0.497 nan 8.250 nan 0.000 0.454 130 N N 1.163 119.734 118.700 -0.215 0.000 2.309 130 N HA -0.118 4.672 4.740 0.083 0.000 0.182 130 N C 1.585 176.921 175.510 -0.289 0.000 1.018 130 N CA 1.287 54.213 53.050 -0.205 0.000 0.876 130 N CB 0.113 38.498 38.487 -0.170 0.000 0.972 130 N HN 0.423 nan 8.380 nan 0.000 0.434 131 I N -2.379 117.988 120.570 -0.339 0.000 4.050 131 I HA 0.242 4.462 4.170 0.083 0.000 0.327 131 I C -0.232 175.724 176.117 -0.269 0.000 1.473 131 I CA -0.391 60.672 61.300 -0.394 0.000 1.124 131 I CB 0.496 38.300 38.000 -0.327 0.000 1.129 131 I HN -0.219 nan 8.210 nan 0.000 0.428 132 T N -2.665 111.802 114.554 -0.145 0.000 2.916 132 T HA 0.745 5.145 4.350 0.083 0.000 0.292 132 T C 0.739 175.562 174.700 0.204 0.000 1.064 132 T CA -0.126 62.029 62.100 0.092 0.000 1.011 132 T CB 2.441 71.334 68.868 0.042 0.000 1.152 132 T HN 0.025 nan 8.240 nan 0.000 0.510 133 A N 0.262 123.211 122.820 0.215 0.000 2.081 133 A HA 0.724 5.094 4.320 0.083 0.000 0.214 133 A C 1.113 178.729 177.584 0.053 0.000 1.158 133 A CA 0.600 52.721 52.037 0.140 0.000 0.724 133 A CB -0.557 18.463 19.000 0.033 0.000 0.826 133 A HN 1.580 nan 8.150 nan 0.000 0.463 134 A N -1.488 121.354 122.820 0.036 0.000 2.566 134 A HA 0.700 5.070 4.320 0.083 0.000 0.297 134 A C -0.801 176.829 177.584 0.077 0.000 1.059 134 A CA 0.179 52.229 52.037 0.022 0.000 0.691 134 A CB 0.663 19.590 19.000 -0.122 0.000 1.282 134 A HN 1.538 nan 8.150 nan 0.000 0.401 135 A N 1.882 124.773 122.820 0.119 0.000 2.414 135 A HA 0.767 5.137 4.320 0.083 0.000 0.286 135 A C -1.153 176.552 177.584 0.203 0.000 1.073 135 A CA -0.387 51.780 52.037 0.217 0.000 0.727 135 A CB 1.109 20.194 19.000 0.143 0.000 1.215 135 A HN 0.624 nan 8.150 nan 0.000 0.430 136 E N 1.063 121.379 120.200 0.193 0.000 2.256 136 E HA 0.612 5.012 4.350 0.083 0.000 0.268 136 E C -0.727 175.872 176.600 -0.002 0.000 0.877 136 E CA -0.565 55.883 56.400 0.079 0.000 0.757 136 E CB 2.328 32.053 29.700 0.042 0.000 1.183 136 E HN 0.808 nan 8.360 nan 0.000 0.418 137 A N 3.835 126.600 122.820 -0.091 0.000 2.276 137 A HA 0.621 4.991 4.320 0.083 0.000 0.316 137 A C -0.134 177.099 177.584 -0.585 0.000 1.229 137 A CA -0.582 51.248 52.037 -0.345 0.000 0.851 137 A CB 0.181 18.926 19.000 -0.424 0.000 1.165 137 A HN 0.576 nan 8.150 nan 0.000 0.513 138 I N 2.950 123.207 120.570 -0.521 0.000 2.312 138 I HA 0.245 4.465 4.170 0.083 0.000 0.290 138 I C -0.354 175.529 176.117 -0.390 0.000 1.008 138 I CA -0.080 60.989 61.300 -0.385 0.000 1.226 138 I CB 0.874 38.756 38.000 -0.198 0.000 1.371 138 I HN 0.795 nan 8.210 nan 0.000 0.468 139 Y N 3.027 123.289 120.300 -0.064 0.000 2.498 139 Y HA 0.117 4.708 4.550 0.068 0.000 0.259 139 Y C 1.338 177.205 175.900 -0.055 0.000 1.086 139 Y CA -0.345 57.706 58.100 -0.081 0.000 1.287 139 Y CB 0.332 38.696 38.460 -0.160 0.000 1.146 139 Y HN 0.503 nan 8.280 nan 0.000 0.523 140 T N -2.781 111.813 114.554 0.067 0.000 2.907 140 T HA 0.326 4.726 4.350 0.083 0.000 0.292 140 T C -2.226 172.464 174.700 -0.016 0.000 1.043 140 T CA -2.380 59.737 62.100 0.028 0.000 1.003 140 T CB 2.768 71.648 68.868 0.021 0.000 1.084 140 T HN -0.290 nan 8.240 nan 0.000 0.483 141 P HA -0.075 nan 4.420 nan 0.000 0.218 141 P C 0.926 178.182 177.300 -0.073 0.000 1.148 141 P CA 1.158 64.234 63.100 -0.041 0.000 0.822 141 P CB 0.225 31.912 31.700 -0.021 0.000 0.784 142 E N 0.513 120.679 120.200 -0.057 0.000 2.110 142 E HA -0.157 4.243 4.350 0.083 0.000 0.193 142 E C 1.859 178.402 176.600 -0.095 0.000 0.988 142 E CA 1.096 57.454 56.400 -0.070 0.000 0.804 142 E CB -0.717 28.956 29.700 -0.044 0.000 0.745 142 E HN 0.480 nan 8.360 nan 0.000 0.458 143 E N 0.015 120.164 120.200 -0.085 0.000 2.482 143 E HA 0.046 4.446 4.350 0.083 0.000 0.196 143 E C 1.713 178.236 176.600 -0.129 0.000 1.047 143 E CA 0.404 56.748 56.400 -0.093 0.000 0.869 143 E CB 0.109 29.766 29.700 -0.072 0.000 0.836 143 E HN 0.250 nan 8.360 nan 0.000 0.520 144 A N 2.274 124.995 122.820 -0.166 0.000 1.855 144 A HA -0.073 4.297 4.320 0.083 0.000 0.215 144 A C -0.287 177.124 177.584 -0.289 0.000 1.191 144 A CA 0.933 52.849 52.037 -0.201 0.000 0.613 144 A CB -1.343 17.539 19.000 -0.197 0.000 0.829 144 A HN 0.106 nan 8.150 nan 0.000 0.442 145 P HA -0.161 nan 4.420 nan 0.000 0.216 145 P C 1.704 178.902 177.300 -0.169 0.000 1.153 145 P CA 2.132 64.814 63.100 -0.696 0.000 0.858 145 P CB -0.113 31.157 31.700 -0.715 0.000 0.789 146 A N -0.456 122.292 122.820 -0.121 0.000 1.930 146 A HA -0.182 4.188 4.320 0.083 0.000 0.217 146 A C 2.084 179.676 177.584 0.015 0.000 1.175 146 A CA 1.653 53.668 52.037 -0.036 0.000 0.627 146 A CB -0.918 18.047 19.000 -0.057 0.000 0.815 146 A HN 0.141 nan 8.150 nan 0.000 0.443 147 K N -0.479 119.913 120.400 -0.013 0.000 2.103 147 K HA 0.093 4.463 4.320 0.083 0.000 0.204 147 K C 1.754 178.384 176.600 0.051 0.000 1.052 147 K CA 1.159 57.467 56.287 0.034 0.000 0.945 147 K CB -0.264 32.220 32.500 -0.027 0.000 0.722 147 K HN 0.490 nan 8.250 nan 0.000 0.443 148 I N 1.527 122.112 120.570 0.026 0.000 2.142 148 I HA -0.289 3.931 4.170 0.083 0.000 0.240 148 I C 1.622 177.784 176.117 0.076 0.000 1.078 148 I CA 1.319 62.656 61.300 0.061 0.000 1.343 148 I CB -0.271 37.823 38.000 0.156 0.000 1.046 148 I HN 0.117 nan 8.210 nan 0.000 0.405 149 D N -0.343 120.131 120.400 0.123 0.000 2.149 149 D HA -0.251 4.439 4.640 0.083 0.000 0.198 149 D C 2.011 178.346 176.300 0.059 0.000 0.990 149 D CA 1.453 55.503 54.000 0.085 0.000 0.839 149 D CB -0.375 40.488 40.800 0.105 0.000 0.948 149 D HN 0.407 nan 8.370 nan 0.000 0.460 150 H N 0.376 119.439 119.070 -0.012 0.000 2.326 150 H HA -0.075 4.528 4.556 0.078 0.000 0.301 150 H C 1.979 177.293 175.328 -0.023 0.000 1.081 150 H CA 2.237 58.273 56.048 -0.020 0.000 1.334 150 H CB -0.290 29.461 29.762 -0.019 0.000 1.385 150 H HN 0.075 nan 8.280 nan 0.000 0.504 151 V N -1.102 118.693 119.914 -0.199 0.000 2.453 151 V HA -0.095 4.075 4.120 0.083 0.000 0.247 151 V C 2.444 178.431 176.094 -0.178 0.000 1.048 151 V CA 1.777 63.931 62.300 -0.243 0.000 1.049 151 V CB -0.787 30.974 31.823 -0.103 0.000 0.672 151 V HN 0.412 nan 8.190 nan 0.000 0.457 152 I N 0.082 120.577 120.570 -0.126 0.000 2.252 152 I HA -0.188 4.032 4.170 0.083 0.000 0.245 152 I C 2.815 178.826 176.117 -0.178 0.000 1.102 152 I CA 2.008 63.229 61.300 -0.133 0.000 1.385 152 I CB -0.366 37.565 38.000 -0.116 0.000 1.064 152 I HN 0.271 nan 8.210 nan 0.000 0.414 153 K N 0.225 120.526 120.400 -0.165 0.000 2.057 153 K HA -0.132 4.238 4.320 0.083 0.000 0.206 153 K C 2.093 178.601 176.600 -0.154 0.000 1.050 153 K CA 1.718 57.908 56.287 -0.162 0.000 0.935 153 K CB -0.055 32.392 32.500 -0.088 0.000 0.715 153 K HN 0.245 nan 8.250 nan 0.000 0.439 154 T N 0.677 115.116 114.554 -0.193 0.000 2.708 154 T HA -0.154 4.246 4.350 0.083 0.000 0.266 154 T C 1.834 176.455 174.700 -0.131 0.000 1.037 154 T CA 1.311 63.306 62.100 -0.175 0.000 1.146 154 T CB -0.293 68.409 68.868 -0.277 0.000 0.865 154 T HN 0.336 nan 8.240 nan 0.000 0.435 155 A N 1.515 124.255 122.820 -0.134 0.000 1.873 155 A HA -0.063 4.307 4.320 0.083 0.000 0.218 155 A C 2.321 179.846 177.584 -0.098 0.000 1.193 155 A CA 1.445 53.421 52.037 -0.102 0.000 0.629 155 A CB -0.994 17.955 19.000 -0.085 0.000 0.826 155 A HN 0.484 nan 8.150 nan 0.000 0.447 156 L N -1.349 119.795 121.223 -0.133 0.000 2.083 156 L HA -0.172 4.218 4.340 0.083 0.000 0.209 156 L C 2.819 179.649 176.870 -0.067 0.000 1.083 156 L CA 1.763 56.526 54.840 -0.128 0.000 0.752 156 L CB -0.476 41.401 42.059 -0.302 0.000 0.899 156 L HN 0.506 nan 8.230 nan 0.000 0.433 157 R N 0.605 121.064 120.500 -0.069 0.000 2.057 157 R HA -0.129 4.261 4.340 0.083 0.000 0.229 157 R C 1.871 178.159 176.300 -0.019 0.000 1.136 157 R CA 1.446 57.532 56.100 -0.024 0.000 0.952 157 R CB 0.043 30.331 30.300 -0.021 0.000 0.848 157 R HN 0.358 nan 8.270 nan 0.000 0.430 158 E N 0.344 120.514 120.200 -0.050 0.000 2.474 158 E HA 0.013 4.413 4.350 0.083 0.000 0.194 158 E C -0.478 176.064 176.600 -0.096 0.000 1.041 158 E CA -0.087 56.274 56.400 -0.066 0.000 0.874 158 E CB 0.582 30.234 29.700 -0.080 0.000 0.914 158 E HN 0.099 nan 8.360 nan 0.000 0.498 159 K N 1.502 121.852 120.400 -0.082 0.000 3.419 159 K HA -0.148 4.222 4.320 0.083 0.000 0.272 159 K C -0.619 175.890 176.600 -0.153 0.000 0.973 159 K CA 0.857 57.091 56.287 -0.087 0.000 0.749 159 K CB -1.290 31.170 32.500 -0.067 0.000 1.403 159 K HN 0.072 nan 8.250 nan 0.000 0.456 160 K N -0.571 119.731 120.400 -0.165 0.000 2.512 160 K HA 0.508 4.878 4.320 0.083 0.000 0.263 160 K C -2.584 173.958 176.600 -0.097 0.000 0.966 160 K CA -1.950 54.191 56.287 -0.243 0.000 0.851 160 K CB 2.283 34.537 32.500 -0.409 0.000 1.395 160 K HN -0.125 nan 8.250 nan 0.000 0.440 161 P HA 0.197 nan 4.420 nan 0.000 0.274 161 P C -0.357 176.977 177.300 0.057 0.000 1.246 161 P CA -0.395 62.726 63.100 0.034 0.000 0.795 161 P CB 0.841 32.579 31.700 0.065 0.000 1.006 162 V N -1.165 118.784 119.914 0.057 0.000 3.181 162 V HA 0.647 4.817 4.120 0.083 0.000 0.308 162 V C -1.654 174.521 176.094 0.134 0.000 1.214 162 V CA -1.094 61.247 62.300 0.068 0.000 1.053 162 V CB 2.062 33.884 31.823 -0.003 0.000 1.069 162 V HN 0.555 nan 8.190 nan 0.000 0.441 163 Y N 1.625 121.928 120.300 0.005 0.000 2.409 163 Y HA 0.861 5.499 4.550 0.147 0.000 0.343 163 Y C -1.315 174.600 175.900 0.024 0.000 0.973 163 Y CA -1.033 57.088 58.100 0.035 0.000 1.064 163 Y CB 1.931 40.416 38.460 0.041 0.000 1.207 163 Y HN 0.852 nan 8.280 nan 0.000 0.452 164 L N 5.945 126.740 121.223 -0.713 0.000 2.431 164 L HA 0.505 4.895 4.340 0.083 0.000 0.266 164 L C -1.280 175.076 176.870 -0.858 0.000 0.978 164 L CA -0.854 53.621 54.840 -0.609 0.000 0.822 164 L CB 2.517 44.412 42.059 -0.273 0.000 1.310 164 L HN 0.755 nan 8.230 nan 0.000 0.409 165 E N 3.212 123.083 120.200 -0.548 0.000 2.312 165 E HA 0.779 5.179 4.350 0.083 0.000 0.267 165 E C -1.331 175.164 176.600 -0.176 0.000 0.894 165 E CA -0.863 55.375 56.400 -0.271 0.000 0.773 165 E CB 2.961 32.648 29.700 -0.022 0.000 1.241 165 E HN 0.445 nan 8.360 nan 0.000 0.432 166 I N 1.542 122.057 120.570 -0.091 0.000 2.500 166 I HA 0.370 4.590 4.170 0.083 0.000 0.286 166 I C -0.263 175.856 176.117 0.003 0.000 1.063 166 I CA -1.168 60.095 61.300 -0.062 0.000 1.062 166 I CB 1.956 39.929 38.000 -0.044 0.000 1.223 166 I HN 0.795 nan 8.210 nan 0.000 0.435 167 A N 4.269 127.119 122.820 0.050 0.000 2.580 167 A HA -0.032 4.338 4.320 0.083 0.000 0.244 167 A C 1.503 179.130 177.584 0.070 0.000 1.045 167 A CA 0.226 52.323 52.037 0.100 0.000 0.761 167 A CB -0.095 19.008 19.000 0.172 0.000 0.962 167 A HN 1.128 nan 8.150 nan 0.000 0.512 168 C N 1.989 121.338 119.300 0.082 0.000 2.419 168 C HA -0.103 4.407 4.460 0.083 0.000 0.281 168 C C 1.770 176.809 174.990 0.082 0.000 1.336 168 C CA 0.852 59.936 59.018 0.109 0.000 1.770 168 C CB -1.336 26.522 27.740 0.196 0.000 1.929 168 C HN 0.908 nan 8.230 nan 0.000 0.509 169 N N 2.362 121.106 118.700 0.074 0.000 2.383 169 N HA 0.025 4.815 4.740 0.083 0.000 0.192 169 N C 1.121 176.659 175.510 0.047 0.000 1.141 169 N CA 0.897 53.981 53.050 0.057 0.000 0.851 169 N CB -0.649 37.871 38.487 0.055 0.000 0.976 169 N HN 0.865 nan 8.380 nan 0.000 0.465 170 I N -4.939 115.659 120.570 0.046 0.000 4.154 170 I HA 0.478 4.698 4.170 0.083 0.000 0.334 170 I C 1.645 177.778 176.117 0.026 0.000 1.371 170 I CA -0.381 60.939 61.300 0.033 0.000 1.110 170 I CB 0.257 38.276 38.000 0.031 0.000 1.085 170 I HN -0.068 nan 8.210 nan 0.000 0.398 171 A N 2.232 125.071 122.820 0.032 0.000 1.940 171 A HA -0.201 4.169 4.320 0.083 0.000 0.219 171 A C 2.320 179.923 177.584 0.032 0.000 1.176 171 A CA 2.304 54.359 52.037 0.030 0.000 0.631 171 A CB -0.739 18.283 19.000 0.036 0.000 0.814 171 A HN 0.673 nan 8.150 nan 0.000 0.446 172 S N -1.801 113.917 115.700 0.030 0.000 2.572 172 S HA 0.460 4.980 4.470 0.083 0.000 0.228 172 S C 0.475 175.090 174.600 0.026 0.000 0.963 172 S CA -0.432 57.785 58.200 0.027 0.000 0.939 172 S CB -0.304 62.909 63.200 0.022 0.000 0.804 172 S HN 0.411 nan 8.310 nan 0.000 0.480 173 M N 2.411 122.026 119.600 0.025 0.000 2.274 173 M HA 0.415 4.945 4.480 0.083 0.000 0.344 173 M C -2.613 173.703 176.300 0.026 0.000 1.161 173 M CA -2.152 53.161 55.300 0.021 0.000 1.126 173 M CB 0.778 33.388 32.600 0.017 0.000 1.522 173 M HN -0.060 nan 8.290 nan 0.000 0.461 174 P HA 0.131 nan 4.420 nan 0.000 0.271 174 P C -1.216 176.098 177.300 0.024 0.000 1.218 174 P CA -0.466 62.657 63.100 0.038 0.000 0.780 174 P CB 0.365 32.084 31.700 0.031 0.000 0.901 175 C N -0.137 119.188 119.300 0.042 0.000 3.321 175 C HA 0.861 5.371 4.460 0.083 0.000 0.329 175 C C 0.187 175.195 174.990 0.030 0.000 1.394 175 C CA -1.186 57.824 59.018 -0.013 0.000 1.291 175 C CB 0.947 28.621 27.740 -0.110 0.000 1.606 175 C HN 0.702 nan 8.230 nan 0.000 0.463 176 A N 0.892 123.697 122.820 -0.024 0.000 2.521 176 A HA 0.496 4.866 4.320 0.083 0.000 0.237 176 A C 0.700 178.349 177.584 0.109 0.000 1.087 176 A CA 0.637 52.691 52.037 0.027 0.000 0.777 176 A CB -0.500 18.494 19.000 -0.010 0.000 1.035 176 A HN 2.508 nan 8.150 nan 0.000 0.510 177 A N 1.833 124.706 122.820 0.089 0.000 2.302 177 A HA 0.677 5.047 4.320 0.083 0.000 0.285 177 A C -2.120 175.409 177.584 -0.092 0.000 1.105 177 A CA -1.509 50.466 52.037 -0.103 0.000 0.816 177 A CB -0.143 18.845 19.000 -0.021 0.000 1.067 177 A HN 0.723 nan 8.150 nan 0.000 0.489 178 P HA 0.288 nan 4.420 nan 0.000 0.275 178 P C 0.411 177.574 177.300 -0.229 0.000 1.227 178 P CA 0.172 63.021 63.100 -0.419 0.000 0.781 178 P CB 1.071 32.242 31.700 -0.882 0.000 0.906 179 G N 3.016 111.745 108.800 -0.118 0.000 2.504 179 G HA2 0.402 4.412 3.960 0.083 0.000 0.257 179 G HA3 0.402 4.412 3.960 0.083 0.000 0.257 179 G C -2.411 172.444 174.900 -0.074 0.000 1.451 179 G CA -1.149 43.910 45.100 -0.069 0.000 1.059 179 G HN 0.351 nan 8.290 nan 0.000 0.550 180 P HA 0.281 nan 4.420 nan 0.000 0.271 180 P C 0.522 177.816 177.300 -0.010 0.000 1.218 180 P CA 0.270 63.358 63.100 -0.021 0.000 0.780 180 P CB 1.249 32.947 31.700 -0.004 0.000 0.901 181 A N 2.560 125.385 122.820 0.009 0.000 1.972 181 A HA -0.181 4.189 4.320 0.083 0.000 0.219 181 A C 2.123 179.786 177.584 0.132 0.000 1.169 181 A CA 2.065 54.136 52.037 0.058 0.000 0.635 181 A CB -1.669 17.383 19.000 0.086 0.000 0.810 181 A HN 0.620 nan 8.150 nan 0.000 0.446 182 S N 0.554 116.313 115.700 0.098 0.000 2.387 182 S HA -0.149 4.371 4.470 0.083 0.000 0.230 182 S C 2.042 176.712 174.600 0.117 0.000 1.035 182 S CA 1.478 59.748 58.200 0.116 0.000 1.014 182 S CB -0.857 62.374 63.200 0.051 0.000 0.836 182 S HN 1.007 nan 8.310 nan 0.000 0.466 183 A N 1.625 124.480 122.820 0.059 0.000 1.978 183 A HA 0.043 4.413 4.320 0.083 0.000 0.220 183 A C 2.151 179.739 177.584 0.008 0.000 1.170 183 A CA 1.451 53.506 52.037 0.030 0.000 0.636 183 A CB -0.718 18.288 19.000 0.009 0.000 0.810 183 A HN 0.456 nan 8.150 nan 0.000 0.448 184 L N -1.939 119.272 121.223 -0.021 0.000 2.083 184 L HA -0.029 4.361 4.340 0.083 0.000 0.209 184 L C 1.697 178.384 176.870 -0.306 0.000 1.083 184 L CA 1.583 56.308 54.840 -0.192 0.000 0.752 184 L CB -1.207 40.665 42.059 -0.312 0.000 0.899 184 L HN 0.468 nan 8.230 nan 0.000 0.433 185 F N -1.567 118.369 119.950 -0.023 0.000 2.727 185 F HA 0.169 4.748 4.527 0.086 0.000 0.302 185 F C 1.005 176.792 175.800 -0.021 0.000 1.097 185 F CA -0.655 57.330 58.000 -0.026 0.000 1.330 185 F CB -0.571 38.408 39.000 -0.034 0.000 1.084 185 F HN 0.014 nan 8.300 nan 0.000 0.578 186 N N 1.811 120.576 118.700 0.108 0.000 2.423 186 N HA -0.032 4.758 4.740 0.083 0.000 0.275 186 N C -0.823 174.719 175.510 0.055 0.000 1.283 186 N CA 0.363 53.456 53.050 0.071 0.000 0.932 186 N CB 0.047 38.562 38.487 0.046 0.000 1.185 186 N HN 0.040 nan 8.380 nan 0.000 0.483 187 D N 1.024 121.462 120.400 0.064 0.000 2.493 187 D HA 0.183 4.873 4.640 0.083 0.000 0.239 187 D C -0.757 175.598 176.300 0.092 0.000 1.049 187 D CA -0.638 53.407 54.000 0.074 0.000 1.008 187 D CB 1.078 41.925 40.800 0.080 0.000 1.398 187 D HN 0.601 nan 8.370 nan 0.000 0.513 188 E N 0.236 120.510 120.200 0.122 0.000 2.390 188 E HA 0.511 4.911 4.350 0.083 0.000 0.261 188 E C -0.727 176.005 176.600 0.220 0.000 1.076 188 E CA -0.865 55.609 56.400 0.122 0.000 0.905 188 E CB 0.995 30.740 29.700 0.076 0.000 0.984 188 E HN 0.324 nan 8.360 nan 0.000 0.427 189 A N 2.517 125.426 122.820 0.149 0.000 2.279 189 A HA 0.323 4.693 4.320 0.083 0.000 0.303 189 A C -0.057 177.614 177.584 0.146 0.000 1.108 189 A CA -0.737 51.406 52.037 0.177 0.000 0.830 189 A CB 0.849 19.905 19.000 0.093 0.000 1.106 189 A HN 0.633 nan 8.150 nan 0.000 0.493 190 S N 0.833 116.646 115.700 0.190 0.000 2.546 190 S HA 0.070 4.590 4.470 0.083 0.000 0.290 190 S C 0.082 174.700 174.600 0.030 0.000 1.290 190 S CA 0.111 58.346 58.200 0.058 0.000 1.069 190 S CB 0.095 63.350 63.200 0.092 0.000 0.846 190 S HN 0.748 nan 8.310 nan 0.000 0.495 191 D N 2.105 122.506 120.400 0.002 0.000 2.472 191 D HA -0.013 4.677 4.640 0.083 0.000 0.248 191 D C 1.211 177.523 176.300 0.020 0.000 1.174 191 D CA 0.236 54.245 54.000 0.015 0.000 0.883 191 D CB 0.535 41.345 40.800 0.017 0.000 1.149 191 D HN 0.396 nan 8.370 nan 0.000 0.488 192 E N 3.212 123.424 120.200 0.020 0.000 2.038 192 E HA -0.228 4.172 4.350 0.083 0.000 0.195 192 E C 1.905 178.511 176.600 0.011 0.000 1.000 192 E CA 1.357 57.766 56.400 0.015 0.000 0.803 192 E CB -0.430 29.278 29.700 0.015 0.000 0.750 192 E HN 0.668 nan 8.360 nan 0.000 0.448 193 A N 0.793 123.625 122.820 0.021 0.000 1.940 193 A HA -0.165 4.205 4.320 0.083 0.000 0.219 193 A C 2.483 180.087 177.584 0.033 0.000 1.176 193 A CA 1.943 53.998 52.037 0.028 0.000 0.631 193 A CB -0.400 18.625 19.000 0.042 0.000 0.814 193 A HN 0.170 nan 8.150 nan 0.000 0.446 194 S N -0.802 114.927 115.700 0.048 0.000 2.377 194 S HA -0.049 4.471 4.470 0.083 0.000 0.223 194 S C 1.841 176.390 174.600 -0.086 0.000 1.030 194 S CA 1.095 59.340 58.200 0.075 0.000 0.970 194 S CB -0.344 62.937 63.200 0.135 0.000 0.830 194 S HN 0.524 nan 8.310 nan 0.000 0.473 195 L N 2.989 124.185 121.223 -0.045 0.000 1.994 195 L HA -0.043 4.347 4.340 0.083 0.000 0.208 195 L C 1.847 178.664 176.870 -0.088 0.000 1.071 195 L CA 1.821 56.633 54.840 -0.046 0.000 0.745 195 L CB -1.120 40.941 42.059 0.004 0.000 0.892 195 L HN 0.299 nan 8.230 nan 0.000 0.431 196 N N -0.642 118.015 118.700 -0.071 0.000 2.104 196 N HA -0.218 4.572 4.740 0.083 0.000 0.190 196 N C 1.759 177.195 175.510 -0.122 0.000 1.024 196 N CA 1.379 54.386 53.050 -0.072 0.000 0.853 196 N CB 0.003 38.469 38.487 -0.036 0.000 1.008 196 N HN 0.541 nan 8.380 nan 0.000 0.424 197 A N 0.919 123.634 122.820 -0.175 0.000 1.898 197 A HA 0.019 4.389 4.320 0.083 0.000 0.216 197 A C 2.358 179.603 177.584 -0.565 0.000 1.181 197 A CA 1.677 53.561 52.037 -0.256 0.000 0.620 197 A CB -0.837 18.098 19.000 -0.108 0.000 0.819 197 A HN 0.465 nan 8.150 nan 0.000 0.442 198 A N -0.544 121.746 122.820 -0.884 0.000 1.933 198 A HA 0.008 4.378 4.320 0.083 0.000 0.218 198 A C 2.227 179.713 177.584 -0.163 0.000 1.175 198 A CA 1.787 53.331 52.037 -0.822 0.000 0.628 198 A CB -0.878 17.759 19.000 -0.605 0.000 0.814 198 A HN 0.374 nan 8.150 nan 0.000 0.444 199 V N 0.352 120.208 119.914 -0.096 0.000 2.295 199 V HA -0.212 3.958 4.120 0.083 0.000 0.246 199 V C 2.538 178.595 176.094 -0.061 0.000 1.049 199 V CA 2.080 64.324 62.300 -0.093 0.000 1.024 199 V CB -0.736 31.002 31.823 -0.142 0.000 0.648 199 V HN 0.531 nan 8.190 nan 0.000 0.447 200 E N -0.146 120.014 120.200 -0.065 0.000 2.110 200 E HA -0.202 4.198 4.350 0.083 0.000 0.193 200 E C 2.243 178.858 176.600 0.024 0.000 0.988 200 E CA 0.984 57.373 56.400 -0.018 0.000 0.804 200 E CB -0.249 29.441 29.700 -0.017 0.000 0.745 200 E HN 0.595 nan 8.360 nan 0.000 0.458 201 E N 0.193 120.405 120.200 0.020 0.000 2.150 201 E HA -0.075 4.325 4.350 0.083 0.000 0.193 201 E C 2.065 178.750 176.600 0.143 0.000 0.985 201 E CA 0.873 57.332 56.400 0.098 0.000 0.814 201 E CB -0.243 29.538 29.700 0.135 0.000 0.752 201 E HN 0.236 nan 8.360 nan 0.000 0.466 202 T N 1.929 116.548 114.554 0.108 0.000 2.777 202 T HA -0.049 4.351 4.350 0.083 0.000 0.266 202 T C 2.158 176.966 174.700 0.180 0.000 1.040 202 T CA 0.681 62.874 62.100 0.156 0.000 1.141 202 T CB -0.177 68.764 68.868 0.122 0.000 0.868 202 T HN 0.093 nan 8.240 nan 0.000 0.444 203 L N 0.641 121.926 121.223 0.103 0.000 2.046 203 L HA -0.098 4.292 4.340 0.083 0.000 0.208 203 L C 2.715 179.646 176.870 0.101 0.000 1.077 203 L CA 1.440 56.332 54.840 0.088 0.000 0.747 203 L CB -0.549 41.536 42.059 0.045 0.000 0.896 203 L HN 0.195 nan 8.230 nan 0.000 0.432 204 K N -0.137 120.330 120.400 0.111 0.000 2.097 204 K HA -0.212 4.158 4.320 0.083 0.000 0.206 204 K C 2.150 178.828 176.600 0.131 0.000 1.049 204 K CA 1.406 57.755 56.287 0.104 0.000 0.933 204 K CB -0.125 32.439 32.500 0.107 0.000 0.717 204 K HN 0.087 nan 8.250 nan 0.000 0.442 205 F N 1.537 121.514 119.950 0.045 0.000 2.186 205 F HA -0.081 4.496 4.527 0.084 0.000 0.299 205 F C 1.641 177.467 175.800 0.044 0.000 1.090 205 F CA 1.245 59.274 58.000 0.048 0.000 1.307 205 F CB 0.104 39.142 39.000 0.063 0.000 1.019 205 F HN 0.038 nan 8.300 nan 0.000 0.489 206 I N -2.622 118.023 120.570 0.126 0.000 3.956 206 I HA 0.379 4.599 4.170 0.083 0.000 0.333 206 I C 1.954 178.073 176.117 0.004 0.000 1.302 206 I CA 0.655 61.983 61.300 0.045 0.000 1.122 206 I CB -0.791 37.304 38.000 0.159 0.000 1.013 206 I HN 0.006 nan 8.210 nan 0.000 0.405 207 A N 2.625 125.450 122.820 0.008 0.000 1.917 207 A HA -0.206 4.164 4.320 0.083 0.000 0.219 207 A C 1.874 179.445 177.584 -0.022 0.000 1.182 207 A CA 2.215 54.254 52.037 0.002 0.000 0.633 207 A CB -0.636 18.369 19.000 0.008 0.000 0.819 207 A HN 0.618 nan 8.150 nan 0.000 0.448 208 N N -1.012 117.655 118.700 -0.054 0.000 2.205 208 N HA 0.059 4.849 4.740 0.083 0.000 0.201 208 N C -0.158 175.307 175.510 -0.074 0.000 1.128 208 N CA 0.107 53.122 53.050 -0.059 0.000 0.867 208 N CB 0.347 38.794 38.487 -0.066 0.000 0.996 208 N HN 0.462 nan 8.380 nan 0.000 0.503 209 R N 1.247 121.691 120.500 -0.093 0.000 2.522 209 R HA 0.116 4.506 4.340 0.083 0.000 0.290 209 R C 0.106 176.383 176.300 -0.039 0.000 1.216 209 R CA -0.253 55.792 56.100 -0.091 0.000 1.250 209 R CB 0.820 31.024 30.300 -0.160 0.000 1.143 209 R HN -0.035 nan 8.270 nan 0.000 0.553 210 D N 2.354 122.737 120.400 -0.027 0.000 2.104 210 D HA -0.161 4.529 4.640 0.083 0.000 0.194 210 D C -0.071 176.230 176.300 0.001 0.000 0.994 210 D CA 1.411 55.406 54.000 -0.008 0.000 0.830 210 D CB 0.373 41.170 40.800 -0.004 0.000 0.959 210 D HN 0.201 nan 8.370 nan 0.000 0.452 211 K N 0.341 120.737 120.400 -0.006 0.000 2.083 211 K HA 0.196 4.566 4.320 0.083 0.000 0.246 211 K C -0.937 175.675 176.600 0.019 0.000 1.160 211 K CA -0.294 55.995 56.287 0.003 0.000 1.060 211 K CB 0.970 33.453 32.500 -0.029 0.000 1.417 211 K HN -0.027 nan 8.250 nan 0.000 0.329 212 V N 2.281 122.213 119.914 0.030 0.000 2.407 212 V HA 0.401 4.571 4.120 0.083 0.000 0.278 212 V C 0.213 176.330 176.094 0.038 0.000 1.037 212 V CA -0.790 61.542 62.300 0.054 0.000 0.900 212 V CB 1.263 33.127 31.823 0.068 0.000 0.983 212 V HN 0.657 nan 8.190 nan 0.000 0.459 213 A N 4.792 127.645 122.820 0.056 0.000 2.325 213 A HA 0.866 5.236 4.320 0.083 0.000 0.333 213 A C -0.759 176.857 177.584 0.053 0.000 1.155 213 A CA -0.580 51.477 52.037 0.032 0.000 0.814 213 A CB 1.647 20.669 19.000 0.037 0.000 1.206 213 A HN 0.628 nan 8.150 nan 0.000 0.482 214 V N 2.415 122.334 119.914 0.008 0.000 2.409 214 V HA 0.373 4.543 4.120 0.083 0.000 0.291 214 V C -0.828 175.260 176.094 -0.011 0.000 1.020 214 V CA -0.392 61.934 62.300 0.043 0.000 0.848 214 V CB 1.198 33.045 31.823 0.039 0.000 0.990 214 V HN 0.746 nan 8.190 nan 0.000 0.430 215 L N 7.037 128.280 121.223 0.033 0.000 2.276 215 L HA 0.562 4.952 4.340 0.083 0.000 0.286 215 L C -0.244 176.625 176.870 -0.002 0.000 1.024 215 L CA 0.105 54.951 54.840 0.011 0.000 0.826 215 L CB 1.496 43.594 42.059 0.065 0.000 1.211 215 L HN 0.450 nan 8.230 nan 0.000 0.422 216 V N 5.289 125.183 119.914 -0.033 0.000 2.461 216 V HA 0.621 4.791 4.120 0.083 0.000 0.275 216 V C 0.949 177.020 176.094 -0.038 0.000 1.047 216 V CA -0.052 62.249 62.300 0.001 0.000 0.955 216 V CB 0.720 32.562 31.823 0.033 0.000 0.988 216 V HN 0.890 nan 8.190 nan 0.000 0.471 217 G N 2.482 111.272 108.800 -0.018 0.000 2.471 217 G HA2 0.444 4.454 3.960 0.083 0.000 0.332 217 G HA3 0.444 4.454 3.960 0.083 0.000 0.332 217 G C 0.816 175.731 174.900 0.024 0.000 1.176 217 G CA 0.140 45.188 45.100 -0.087 0.000 0.949 217 G HN 0.804 nan 8.290 nan 0.000 0.488 218 S N -0.762 114.901 115.700 -0.062 0.000 2.555 218 S HA -0.004 4.516 4.470 0.083 0.000 0.230 218 S C 1.276 176.022 174.600 0.244 0.000 0.978 218 S CA 0.512 58.742 58.200 0.051 0.000 0.934 218 S CB -0.001 63.112 63.200 -0.145 0.000 0.766 218 S HN 0.541 nan 8.310 nan 0.000 0.533 219 K N 0.359 120.821 120.400 0.104 0.000 2.410 219 K HA 0.319 4.689 4.320 0.083 0.000 0.200 219 K C 1.084 177.699 176.600 0.025 0.000 1.023 219 K CA -0.199 56.121 56.287 0.055 0.000 1.149 219 K CB 0.032 32.531 32.500 -0.003 0.000 0.859 219 K HN 0.194 nan 8.250 nan 0.000 0.514 220 L N 1.421 122.687 121.223 0.072 0.000 2.093 220 L HA -0.101 4.289 4.340 0.083 0.000 0.208 220 L C 2.284 179.052 176.870 -0.170 0.000 1.085 220 L CA 1.712 56.548 54.840 -0.008 0.000 0.755 220 L CB -0.200 41.917 42.059 0.096 0.000 0.904 220 L HN 0.094 nan 8.230 nan 0.000 0.435 221 R N -0.953 119.307 120.500 -0.400 0.000 2.119 221 R HA -0.025 4.365 4.340 0.083 0.000 0.222 221 R C 2.168 178.345 176.300 -0.204 0.000 1.088 221 R CA 0.995 56.834 56.100 -0.435 0.000 0.984 221 R CB -0.240 29.608 30.300 -0.754 0.000 0.884 221 R HN 0.426 nan 8.270 nan 0.000 0.447 222 A N 0.898 123.639 122.820 -0.131 0.000 1.908 222 A HA -0.101 4.269 4.320 0.083 0.000 0.218 222 A C 2.253 179.807 177.584 -0.051 0.000 1.181 222 A CA 1.690 53.687 52.037 -0.068 0.000 0.627 222 A CB -0.705 18.268 19.000 -0.044 0.000 0.818 222 A HN 0.496 nan 8.150 nan 0.000 0.445 223 A N -1.485 121.308 122.820 -0.046 0.000 2.209 223 A HA 0.378 4.748 4.320 0.083 0.000 0.212 223 A C 1.812 179.375 177.584 -0.036 0.000 1.158 223 A CA 1.227 53.254 52.037 -0.017 0.000 0.742 223 A CB -1.167 17.834 19.000 0.003 0.000 0.790 223 A HN 1.958 nan 8.150 nan 0.000 0.472 224 G N -1.694 107.063 108.800 -0.071 0.000 2.323 224 G HA2 -0.002 4.009 3.960 0.083 0.000 0.292 224 G HA3 -0.002 4.009 3.960 0.083 0.000 0.292 224 G C 0.597 175.461 174.900 -0.060 0.000 1.040 224 G CA 0.440 45.492 45.100 -0.080 0.000 0.942 224 G HN 1.558 nan 8.290 nan 0.000 0.506 225 A N -1.103 121.688 122.820 -0.048 0.000 2.535 225 A HA 0.586 4.956 4.320 0.083 0.000 0.273 225 A C 1.487 179.076 177.584 0.009 0.000 1.267 225 A CA 1.013 53.046 52.037 -0.006 0.000 0.940 225 A CB 0.159 19.174 19.000 0.025 0.000 1.101 225 A HN 0.522 nan 8.150 nan 0.000 0.521 226 E N 0.117 120.297 120.200 -0.035 0.000 2.051 226 E HA -0.240 4.160 4.350 0.083 0.000 0.192 226 E C 1.799 178.399 176.600 -0.001 0.000 0.991 226 E CA 1.485 57.876 56.400 -0.016 0.000 0.799 226 E CB 0.009 29.656 29.700 -0.089 0.000 0.748 226 E HN 0.626 nan 8.360 nan 0.000 0.449 227 E N 0.935 121.119 120.200 -0.028 0.000 2.110 227 E HA -0.134 4.266 4.350 0.083 0.000 0.193 227 E C 1.760 178.368 176.600 0.012 0.000 0.988 227 E CA 1.345 57.729 56.400 -0.027 0.000 0.804 227 E CB -0.176 29.501 29.700 -0.039 0.000 0.745 227 E HN 0.230 nan 8.360 nan 0.000 0.458 228 A N 0.615 123.452 122.820 0.029 0.000 1.969 228 A HA 0.074 4.444 4.320 0.083 0.000 0.218 228 A C 2.408 180.069 177.584 0.128 0.000 1.169 228 A CA 1.655 53.727 52.037 0.058 0.000 0.635 228 A CB -0.837 18.187 19.000 0.040 0.000 0.810 228 A HN 0.375 nan 8.150 nan 0.000 0.445 229 A N 0.139 123.055 122.820 0.159 0.000 1.902 229 A HA -0.036 4.334 4.320 0.083 0.000 0.217 229 A C 2.327 180.128 177.584 0.362 0.000 1.181 229 A CA 2.180 54.391 52.037 0.290 0.000 0.623 229 A CB -1.227 17.963 19.000 0.315 0.000 0.818 229 A HN 1.165 nan 8.150 nan 0.000 0.443 230 V N -1.976 118.061 119.914 0.206 0.000 2.515 230 V HA -0.198 3.972 4.120 0.083 0.000 0.250 230 V C 1.972 178.142 176.094 0.127 0.000 1.058 230 V CA 2.239 64.607 62.300 0.113 0.000 1.064 230 V CB -0.855 30.883 31.823 -0.143 0.000 0.675 230 V HN 0.509 nan 8.190 nan 0.000 0.461 231 K N -0.078 120.390 120.400 0.112 0.000 2.026 231 K HA -0.073 4.297 4.320 0.083 0.000 0.208 231 K C 2.039 178.719 176.600 0.134 0.000 1.048 231 K CA 1.894 58.239 56.287 0.097 0.000 0.929 231 K CB -0.473 32.073 32.500 0.077 0.000 0.713 231 K HN 0.535 nan 8.250 nan 0.000 0.439 232 F N 1.971 121.942 119.950 0.034 0.000 2.102 232 F HA -0.173 4.404 4.527 0.084 0.000 0.298 232 F C 2.184 177.986 175.800 0.004 0.000 1.105 232 F CA 1.302 59.306 58.000 0.006 0.000 1.239 232 F CB -0.631 38.371 39.000 0.003 0.000 0.991 232 F HN -0.019 nan 8.300 nan 0.000 0.474 233 A N 0.249 122.993 122.820 -0.127 0.000 1.883 233 A HA -0.218 4.152 4.320 0.083 0.000 0.217 233 A C 2.021 179.366 177.584 -0.397 0.000 1.186 233 A CA 2.096 53.968 52.037 -0.274 0.000 0.624 233 A CB -1.135 17.997 19.000 0.220 0.000 0.822 233 A HN 0.472 nan 8.150 nan 0.000 0.444 234 D N -0.063 120.291 120.400 -0.077 0.000 2.144 234 D HA -0.029 4.661 4.640 0.083 0.000 0.199 234 D C 2.155 178.403 176.300 -0.087 0.000 0.984 234 D CA 1.494 55.519 54.000 0.042 0.000 0.834 234 D CB -0.404 40.478 40.800 0.138 0.000 0.955 234 D HN 0.446 nan 8.370 nan 0.000 0.465 235 A N 0.323 123.069 122.820 -0.125 0.000 1.968 235 A HA -0.057 4.313 4.320 0.083 0.000 0.217 235 A C 2.118 179.584 177.584 -0.196 0.000 1.169 235 A CA 0.669 52.642 52.037 -0.106 0.000 0.638 235 A CB -0.395 18.582 19.000 -0.038 0.000 0.812 235 A HN 0.221 nan 8.150 nan 0.000 0.446 236 L N -1.100 119.880 121.223 -0.404 0.000 2.068 236 L HA 0.268 4.658 4.340 0.083 0.000 0.204 236 L C 1.760 178.436 176.870 -0.322 0.000 1.076 236 L CA 2.180 56.761 54.840 -0.431 0.000 0.753 236 L CB -0.436 41.150 42.059 -0.789 0.000 0.910 236 L HN 0.693 nan 8.230 nan 0.000 0.439 237 G N -1.496 107.019 108.800 -0.475 0.000 2.159 237 G HA2 -0.232 3.778 3.960 0.083 0.000 0.256 237 G HA3 -0.232 3.778 3.960 0.083 0.000 0.256 237 G C 0.672 175.445 174.900 -0.211 0.000 0.977 237 G CA 0.272 45.170 45.100 -0.336 0.000 0.652 237 G HN 0.862 nan 8.290 nan 0.000 0.531 238 G N -0.366 108.266 108.800 -0.281 0.000 2.557 238 G HA2 0.744 4.754 3.960 0.083 0.000 0.292 238 G HA3 0.744 4.754 3.960 0.083 0.000 0.292 238 G C 0.504 175.342 174.900 -0.103 0.000 1.237 238 G CA 0.290 45.308 45.100 -0.137 0.000 0.978 238 G HN 1.527 nan 8.290 nan 0.000 0.498 239 A N -0.961 121.827 122.820 -0.053 0.000 2.409 239 A HA 0.530 4.900 4.320 0.083 0.000 0.262 239 A C -0.204 177.296 177.584 -0.141 0.000 1.113 239 A CA -0.182 51.804 52.037 -0.085 0.000 0.790 239 A CB 0.491 19.448 19.000 -0.072 0.000 1.046 239 A HN 0.798 nan 8.150 nan 0.000 0.496 240 V N 1.809 121.606 119.914 -0.195 0.000 2.448 240 V HA 0.724 4.894 4.120 0.083 0.000 0.295 240 V C 0.375 176.281 176.094 -0.314 0.000 1.025 240 V CA -0.034 62.093 62.300 -0.289 0.000 0.859 240 V CB 1.131 32.633 31.823 -0.535 0.000 0.988 240 V HN 1.264 nan 8.190 nan 0.000 0.431 241 A N 3.116 125.785 122.820 -0.252 0.000 2.454 241 A HA 0.951 5.321 4.320 0.083 0.000 0.302 241 A C -0.131 177.395 177.584 -0.096 0.000 1.079 241 A CA -0.555 51.335 52.037 -0.244 0.000 0.731 241 A CB 2.042 20.900 19.000 -0.235 0.000 1.299 241 A HN 0.892 nan 8.150 nan 0.000 0.413 242 T N -0.086 114.451 114.554 -0.029 0.000 2.797 242 T HA 0.634 5.034 4.350 0.083 0.000 0.279 242 T C 0.236 174.836 174.700 -0.166 0.000 0.991 242 T CA -0.544 61.526 62.100 -0.050 0.000 0.979 242 T CB 0.566 69.444 68.868 0.016 0.000 0.943 242 T HN 0.561 nan 8.240 nan 0.000 0.444 243 M N 2.243 121.715 119.600 -0.213 0.000 2.232 243 M HA 0.319 4.849 4.480 0.083 0.000 0.321 243 M C 1.955 177.937 176.300 -0.530 0.000 1.101 243 M CA -0.468 54.637 55.300 -0.325 0.000 1.181 243 M CB 0.295 32.701 32.600 -0.324 0.000 1.432 243 M HN 0.933 nan 8.290 nan 0.000 0.457 244 A N 1.729 124.035 122.820 -0.857 0.000 1.892 244 A HA -0.160 4.210 4.320 0.083 0.000 0.218 244 A C 2.120 179.024 177.584 -1.134 0.000 1.188 244 A CA 2.394 53.675 52.037 -1.260 0.000 0.631 244 A CB -1.095 16.366 19.000 -2.566 0.000 0.822 244 A HN 0.961 nan 8.150 nan 0.000 0.447 245 A N -1.099 121.125 122.820 -0.994 0.000 2.168 245 A HA 0.419 4.789 4.320 0.083 0.000 0.215 245 A C 1.964 179.131 177.584 -0.695 0.000 1.152 245 A CA 1.326 52.855 52.037 -0.846 0.000 0.716 245 A CB -0.522 18.091 19.000 -0.643 0.000 0.794 245 A HN 1.087 nan 8.150 nan 0.000 0.465 246 A N -0.557 121.861 122.820 -0.671 0.000 2.379 246 A HA 0.259 4.629 4.320 0.083 0.000 0.236 246 A C 0.923 178.070 177.584 -0.729 0.000 1.272 246 A CA -0.156 51.382 52.037 -0.831 0.000 0.886 246 A CB -0.372 18.404 19.000 -0.374 0.000 0.962 246 A HN 0.395 nan 8.150 nan 0.000 0.504 247 K N 1.158 121.265 120.400 -0.489 0.000 2.491 247 K HA 0.128 4.498 4.320 0.083 0.000 0.279 247 K C 0.962 177.437 176.600 -0.209 0.000 1.026 247 K CA 1.035 57.178 56.287 -0.239 0.000 1.070 247 K CB 0.033 32.503 32.500 -0.050 0.000 0.887 247 K HN 0.912 nan 8.250 nan 0.000 0.481 248 S N 2.895 118.546 115.700 -0.082 0.000 2.659 248 S HA -0.131 4.389 4.470 0.083 0.000 0.264 248 S C 0.435 175.190 174.600 0.259 0.000 1.310 248 S CA 0.634 58.855 58.200 0.036 0.000 1.262 248 S CB -1.798 61.428 63.200 0.044 0.000 1.548 248 S HN 0.593 nan 8.310 nan 0.000 0.657 249 F N 1.230 121.173 119.950 -0.012 0.000 2.811 249 F HA 0.619 5.195 4.527 0.082 0.000 0.301 249 F C 0.642 176.493 175.800 0.085 0.000 1.151 249 F CA -0.623 57.387 58.000 0.017 0.000 1.412 249 F CB -0.417 38.593 39.000 0.017 0.000 1.113 249 F HN 0.512 nan 8.300 nan 0.000 0.579 250 F N 0.429 120.402 119.950 0.037 0.000 2.615 250 F HA 0.500 5.077 4.527 0.083 0.000 0.312 250 F C -2.808 172.868 175.800 -0.207 0.000 1.119 250 F CA -2.667 55.297 58.000 -0.061 0.000 0.979 250 F CB 1.612 40.586 39.000 -0.043 0.000 1.266 250 F HN -0.316 nan 8.300 nan 0.000 0.444 251 P HA 0.128 nan 4.420 nan 0.000 0.265 251 P C -0.146 176.984 177.300 -0.284 0.000 1.222 251 P CA 0.360 63.220 63.100 -0.399 0.000 0.767 251 P CB 0.545 31.972 31.700 -0.455 0.000 0.801 252 E N 2.049 122.076 120.200 -0.288 0.000 2.478 252 E HA -0.141 4.259 4.350 0.083 0.000 0.198 252 E C 0.637 177.258 176.600 0.035 0.000 1.046 252 E CA 0.776 56.993 56.400 -0.306 0.000 0.870 252 E CB 0.126 29.709 29.700 -0.194 0.000 0.818 252 E HN 0.643 nan 8.360 nan 0.000 0.527 253 E N 0.715 120.913 120.200 -0.004 0.000 2.472 253 E HA 0.017 4.417 4.350 0.083 0.000 0.196 253 E C 0.520 177.140 176.600 0.034 0.000 1.033 253 E CA -0.286 56.135 56.400 0.035 0.000 0.886 253 E CB 0.143 29.844 29.700 0.001 0.000 0.944 253 E HN 0.099 nan 8.360 nan 0.000 0.492 254 N N 2.832 121.555 118.700 0.037 0.000 2.412 254 N HA -0.030 4.760 4.740 0.083 0.000 0.258 254 N C -1.556 174.007 175.510 0.089 0.000 1.236 254 N CA -0.925 52.161 53.050 0.061 0.000 0.882 254 N CB 1.080 39.655 38.487 0.146 0.000 1.066 254 N HN -0.094 nan 8.380 nan 0.000 0.465 255 P HA -0.101 nan 4.420 nan 0.000 0.228 255 P C 0.376 177.593 177.300 -0.138 0.000 1.151 255 P CA 1.241 64.254 63.100 -0.144 0.000 0.770 255 P CB 0.088 31.630 31.700 -0.264 0.000 0.786 256 H N -2.653 116.509 119.070 0.154 0.000 2.551 256 H HA 0.046 4.652 4.556 0.083 0.000 0.266 256 H C 0.385 175.739 175.328 0.045 0.000 0.964 256 H CA -0.168 55.933 56.048 0.088 0.000 1.180 256 H CB -0.559 29.258 29.762 0.091 0.000 1.408 256 H HN 0.174 nan 8.280 nan 0.000 0.563 257 Y N 2.629 122.991 120.300 0.103 0.000 2.436 257 Y HA 0.090 4.690 4.550 0.083 0.000 0.336 257 Y C 1.408 177.225 175.900 -0.138 0.000 1.049 257 Y CA -0.617 57.479 58.100 -0.007 0.000 1.294 257 Y CB 0.283 38.842 38.460 0.165 0.000 1.179 257 Y HN 0.088 nan 8.280 nan 0.000 0.520 258 I N 2.795 122.842 120.570 -0.872 0.000 4.018 258 I HA 0.620 4.840 4.170 0.083 0.000 0.337 258 I C 0.820 176.427 176.117 -0.849 0.000 1.327 258 I CA 0.413 61.120 61.300 -0.988 0.000 1.100 258 I CB -0.120 37.045 38.000 -1.391 0.000 1.025 258 I HN 0.787 nan 8.210 nan 0.000 0.396 259 G N 1.293 109.178 108.800 -1.525 0.000 2.384 259 G HA2 -0.140 3.870 3.960 0.083 0.000 0.204 259 G HA3 -0.140 3.870 3.960 0.083 0.000 0.204 259 G C -0.493 173.885 174.900 -0.869 0.000 1.237 259 G CA -0.332 44.074 45.100 -1.157 0.000 1.060 259 G HN 0.166 nan 8.290 nan 0.000 0.514 260 T N 0.763 114.729 114.554 -0.980 0.000 2.817 260 T HA 0.544 4.944 4.350 0.083 0.000 0.293 260 T C 0.418 175.046 174.700 -0.119 0.000 0.964 260 T CA 0.822 62.654 62.100 -0.445 0.000 1.085 260 T CB 1.370 70.034 68.868 -0.340 0.000 0.921 260 T HN 1.090 nan 8.240 nan 0.000 0.502 261 S N 3.027 118.685 115.700 -0.071 0.000 2.420 261 S HA 0.434 4.955 4.470 0.083 0.000 0.313 261 S C -0.983 173.710 174.600 0.156 0.000 1.079 261 S CA -0.624 57.609 58.200 0.054 0.000 1.104 261 S CB 0.085 63.298 63.200 0.021 0.000 0.969 261 S HN 0.793 nan 8.310 nan 0.000 0.471 262 W N 5.082 126.405 121.300 0.038 0.000 0.830 262 W HA 0.375 5.085 4.660 0.083 0.000 0.261 262 W C 0.557 177.145 176.519 0.115 0.000 0.827 262 W CA -0.204 57.177 57.345 0.059 0.000 1.701 262 W CB -0.145 29.336 29.460 0.035 0.000 1.057 262 W HN 1.120 nan 8.180 nan 0.000 0.445 263 G N 2.241 111.227 108.800 0.310 0.000 2.550 263 G HA2 -0.411 3.599 3.960 0.083 0.000 0.277 263 G HA3 -0.411 3.599 3.960 0.083 0.000 0.277 263 G C 1.037 176.023 174.900 0.143 0.000 1.190 263 G CA 0.749 45.968 45.100 0.200 0.000 0.971 263 G HN 0.509 nan 8.290 nan 0.000 0.559 264 E N 0.215 120.468 120.200 0.087 0.000 2.515 264 E HA 0.096 4.496 4.350 0.083 0.000 0.201 264 E C 1.699 178.321 176.600 0.035 0.000 1.071 264 E CA 1.536 57.970 56.400 0.056 0.000 0.880 264 E CB -0.188 29.529 29.700 0.029 0.000 0.828 264 E HN 1.402 nan 8.360 nan 0.000 0.540 265 V N -1.720 118.211 119.914 0.027 0.000 3.006 265 V HA 0.321 4.491 4.120 0.083 0.000 0.357 265 V C 0.206 176.413 176.094 0.188 0.000 1.377 265 V CA -0.781 61.523 62.300 0.006 0.000 1.198 265 V CB 0.206 31.893 31.823 -0.226 0.000 1.216 265 V HN 0.040 nan 8.190 nan 0.000 0.520 266 S N 0.122 115.965 115.700 0.238 0.000 2.641 266 S HA 0.566 5.086 4.470 0.083 0.000 0.261 266 S C -0.238 174.586 174.600 0.374 0.000 1.257 266 S CA -0.138 58.254 58.200 0.319 0.000 0.983 266 S CB 0.400 63.746 63.200 0.244 0.000 0.990 266 S HN 0.450 nan 8.310 nan 0.000 0.572 267 Y N 1.738 122.115 120.300 0.129 0.000 2.457 267 Y HA 0.225 4.825 4.550 0.084 0.000 0.341 267 Y C -1.996 173.974 175.900 0.117 0.000 1.240 267 Y CA -2.143 56.023 58.100 0.110 0.000 1.437 267 Y CB -0.759 37.751 38.460 0.084 0.000 1.328 267 Y HN 0.368 nan 8.280 nan 0.000 0.588 268 P HA 0.061 nan 4.420 nan 0.000 0.261 268 P C 0.696 178.093 177.300 0.162 0.000 1.183 268 P CA 2.006 65.169 63.100 0.106 0.000 0.761 268 P CB 0.284 31.995 31.700 0.018 0.000 0.785 269 G N 1.661 110.527 108.800 0.110 0.000 2.320 269 G HA2 -0.330 3.680 3.960 0.083 0.000 0.242 269 G HA3 -0.330 3.680 3.960 0.083 0.000 0.242 269 G C 1.076 176.171 174.900 0.325 0.000 1.033 269 G CA 0.287 45.449 45.100 0.103 0.000 0.620 269 G HN 0.394 nan 8.290 nan 0.000 0.517 270 V N 1.066 121.189 119.914 0.348 0.000 2.270 270 V HA -0.089 4.081 4.120 0.083 0.000 0.245 270 V C 2.439 178.657 176.094 0.207 0.000 1.043 270 V CA 2.872 65.328 62.300 0.259 0.000 1.014 270 V CB -0.394 31.526 31.823 0.161 0.000 0.645 270 V HN 0.617 nan 8.190 nan 0.000 0.447 271 E N 0.147 120.460 120.200 0.189 0.000 2.160 271 E HA -0.314 4.086 4.350 0.083 0.000 0.195 271 E C 2.154 178.857 176.600 0.172 0.000 0.991 271 E CA 1.554 58.052 56.400 0.164 0.000 0.810 271 E CB 0.006 29.793 29.700 0.146 0.000 0.742 271 E HN 0.417 nan 8.360 nan 0.000 0.466 272 K N 0.124 120.649 120.400 0.209 0.000 2.116 272 K HA -0.075 4.295 4.320 0.083 0.000 0.203 272 K C 2.054 178.876 176.600 0.370 0.000 1.052 272 K CA 1.936 58.379 56.287 0.259 0.000 0.952 272 K CB -0.600 32.062 32.500 0.270 0.000 0.729 272 K HN 0.254 nan 8.250 nan 0.000 0.446 273 T N -1.141 113.686 114.554 0.456 0.000 2.867 273 T HA -0.088 4.312 4.350 0.083 0.000 0.268 273 T C 1.772 176.599 174.700 0.211 0.000 1.057 273 T CA 1.002 63.404 62.100 0.504 0.000 1.136 273 T CB -0.159 69.018 68.868 0.514 0.000 0.874 273 T HN -0.011 nan 8.240 nan 0.000 0.466 274 M N 1.069 120.767 119.600 0.163 0.000 2.254 274 M HA 0.177 4.707 4.480 0.083 0.000 0.265 274 M C 2.266 178.610 176.300 0.072 0.000 1.066 274 M CA 1.215 56.576 55.300 0.102 0.000 1.123 274 M CB -0.911 31.751 32.600 0.103 0.000 1.388 274 M HN 0.366 nan 8.290 nan 0.000 0.425 275 K N 0.056 120.499 120.400 0.073 0.000 2.186 275 K HA -0.095 4.275 4.320 0.083 0.000 0.202 275 K C 1.911 178.491 176.600 -0.032 0.000 1.052 275 K CA 0.719 57.027 56.287 0.035 0.000 0.965 275 K CB 0.262 32.793 32.500 0.053 0.000 0.746 275 K HN 0.106 nan 8.250 nan 0.000 0.457 276 E N 0.723 120.863 120.200 -0.101 0.000 2.299 276 E HA 0.021 4.421 4.350 0.083 0.000 0.193 276 E C -0.279 176.186 176.600 -0.226 0.000 0.998 276 E CA 0.099 56.316 56.400 -0.305 0.000 0.851 276 E CB 0.216 29.387 29.700 -0.882 0.000 0.795 276 E HN 0.310 nan 8.360 nan 0.000 0.492 277 A N 1.677 124.436 122.820 -0.101 0.000 2.511 277 A HA -0.025 4.345 4.320 0.083 0.000 0.242 277 A C 0.682 178.251 177.584 -0.025 0.000 1.069 277 A CA -0.065 51.948 52.037 -0.040 0.000 0.763 277 A CB 0.264 19.278 19.000 0.023 0.000 1.001 277 A HN 0.011 nan 8.150 nan 0.000 0.498 278 D N 1.030 121.415 120.400 -0.024 0.000 2.123 278 D HA 0.136 4.826 4.640 0.083 0.000 0.200 278 D C 0.780 177.094 176.300 0.024 0.000 0.976 278 D CA 2.084 56.069 54.000 -0.025 0.000 0.831 278 D CB 0.054 40.823 40.800 -0.052 0.000 0.974 278 D HN 0.716 nan 8.370 nan 0.000 0.469 279 A N 0.073 122.940 122.820 0.078 0.000 2.422 279 A HA 0.550 4.920 4.320 0.083 0.000 0.302 279 A C -1.029 176.662 177.584 0.179 0.000 1.041 279 A CA -0.545 51.615 52.037 0.204 0.000 0.708 279 A CB 2.071 21.255 19.000 0.307 0.000 1.257 279 A HN -0.099 nan 8.150 nan 0.000 0.414 280 V N 4.255 124.281 119.914 0.186 0.000 2.334 280 V HA 0.296 4.466 4.120 0.083 0.000 0.281 280 V C -0.541 175.642 176.094 0.148 0.000 1.016 280 V CA -0.453 61.933 62.300 0.143 0.000 0.832 280 V CB 1.191 33.086 31.823 0.120 0.000 0.999 280 V HN 0.694 nan 8.190 nan 0.000 0.439 281 I N 4.771 125.437 120.570 0.160 0.000 2.291 281 I HA 0.440 4.660 4.170 0.083 0.000 0.292 281 I C 0.717 176.913 176.117 0.132 0.000 1.064 281 I CA -0.126 61.268 61.300 0.157 0.000 1.269 281 I CB 0.949 39.088 38.000 0.232 0.000 1.418 281 I HN 0.628 nan 8.210 nan 0.000 0.485 282 A N 8.302 131.187 122.820 0.109 0.000 2.269 282 A HA 0.645 5.016 4.320 0.083 0.000 0.302 282 A C -0.078 177.540 177.584 0.057 0.000 1.266 282 A CA -0.509 51.588 52.037 0.101 0.000 0.894 282 A CB 0.284 19.387 19.000 0.173 0.000 1.147 282 A HN 0.703 nan 8.150 nan 0.000 0.537 283 L N 2.815 124.067 121.223 0.047 0.000 2.270 283 L HA 0.473 4.863 4.340 0.083 0.000 0.286 283 L C 1.039 177.914 176.870 0.008 0.000 1.059 283 L CA -0.052 54.813 54.840 0.041 0.000 0.839 283 L CB 0.742 42.851 42.059 0.082 0.000 1.221 283 L HN 1.058 nan 8.230 nan 0.000 0.431 284 A N 3.764 126.575 122.820 -0.015 0.000 2.466 284 A HA -0.126 4.244 4.320 0.083 0.000 0.295 284 A C -2.315 175.214 177.584 -0.091 0.000 1.465 284 A CA -0.327 51.689 52.037 -0.035 0.000 0.744 284 A CB -1.725 17.271 19.000 -0.007 0.000 1.098 284 A HN 0.477 nan 8.150 nan 0.000 0.402 285 P HA 0.511 nan 4.420 nan 0.000 0.281 285 P C -0.397 176.636 177.300 -0.445 0.000 1.249 285 P CA -0.293 62.554 63.100 -0.421 0.000 0.810 285 P CB 1.697 32.955 31.700 -0.736 0.000 1.008 286 V N 3.507 123.140 119.914 -0.468 0.000 2.350 286 V HA 0.282 4.452 4.120 0.083 0.000 0.285 286 V C -0.324 175.560 176.094 -0.349 0.000 1.014 286 V CA -0.313 61.810 62.300 -0.296 0.000 0.831 286 V CB 0.150 31.883 31.823 -0.150 0.000 1.000 286 V HN 0.323 nan 8.190 nan 0.000 0.433 287 F N 5.405 125.384 119.950 0.049 0.000 2.350 287 F HA 0.529 5.105 4.527 0.083 0.000 0.365 287 F C 0.557 176.432 175.800 0.126 0.000 1.122 287 F CA -0.599 57.453 58.000 0.087 0.000 1.139 287 F CB 0.792 39.872 39.000 0.134 0.000 1.220 287 F HN 0.697 nan 8.300 nan 0.000 0.499 288 N N 0.032 118.841 118.700 0.181 0.000 3.038 288 N HA 0.245 5.035 4.740 0.083 0.000 0.307 288 N C 0.422 175.671 175.510 -0.434 0.000 1.441 288 N CA -0.791 52.281 53.050 0.038 0.000 0.772 288 N CB 0.397 38.896 38.487 0.020 0.000 1.651 288 N HN 0.274 nan 8.380 nan 0.000 0.593 289 D N -1.162 118.782 120.400 -0.761 0.000 2.182 289 D HA -0.231 4.459 4.640 0.083 0.000 0.201 289 D C 0.853 176.945 176.300 -0.346 0.000 0.986 289 D CA 1.610 54.880 54.000 -1.216 0.000 0.847 289 D CB -0.375 39.995 40.800 -0.718 0.000 0.942 289 D HN 0.469 nan 8.370 nan 0.000 0.467 290 Y N 1.470 121.683 120.300 -0.145 0.000 2.269 290 Y HA -0.001 4.601 4.550 0.086 0.000 0.294 290 Y C 2.940 179.086 175.900 0.410 0.000 1.120 290 Y CA 0.602 58.859 58.100 0.262 0.000 1.159 290 Y CB -0.790 37.917 38.460 0.412 0.000 1.024 290 Y HN 0.143 nan 8.280 nan 0.000 0.532 291 S N -1.020 114.859 115.700 0.298 0.000 2.453 291 S HA -0.100 4.420 4.470 0.083 0.000 0.231 291 S C 1.609 176.391 174.600 0.303 0.000 1.005 291 S CA 1.275 59.580 58.200 0.174 0.000 0.949 291 S CB -0.972 62.198 63.200 -0.049 0.000 0.774 291 S HN 0.483 nan 8.310 nan 0.000 0.510 292 T N -2.204 112.477 114.554 0.212 0.000 3.122 292 T HA 0.237 4.637 4.350 0.083 0.000 0.250 292 T C 0.369 175.168 174.700 0.165 0.000 1.067 292 T CA 0.377 62.597 62.100 0.199 0.000 0.966 292 T CB -0.723 68.227 68.868 0.137 0.000 1.002 292 T HN 0.307 nan 8.240 nan 0.000 0.542 293 T N 1.765 116.454 114.554 0.224 0.000 3.655 293 T HA -0.035 4.365 4.350 0.083 0.000 0.396 293 T C 1.139 175.785 174.700 -0.090 0.000 0.764 293 T CA 0.821 62.983 62.100 0.103 0.000 2.058 293 T CB -2.196 66.749 68.868 0.128 0.000 1.737 293 T HN 1.746 nan 8.240 nan 0.000 0.746 294 G N 0.625 109.283 108.800 -0.236 0.000 2.246 294 G HA2 -0.281 3.729 3.960 0.083 0.000 0.273 294 G HA3 -0.281 3.729 3.960 0.083 0.000 0.273 294 G C 0.498 175.347 174.900 -0.085 0.000 1.055 294 G CA 0.703 45.642 45.100 -0.269 0.000 0.851 294 G HN 1.371 nan 8.290 nan 0.000 0.500 295 W N -2.995 118.354 121.300 0.081 0.000 3.520 295 W HA -0.336 4.373 4.660 0.081 0.000 0.305 295 W C 1.978 178.526 176.519 0.049 0.000 1.150 295 W CA 1.503 58.887 57.345 0.064 0.000 0.656 295 W CB -2.302 27.180 29.460 0.037 0.000 2.198 295 W HN 1.016 nan 8.180 nan 0.000 1.417 296 T N -3.960 110.706 114.554 0.187 0.000 3.014 296 T HA -0.018 4.382 4.350 0.083 0.000 0.263 296 T C 0.530 175.311 174.700 0.135 0.000 1.078 296 T CA 1.241 63.422 62.100 0.135 0.000 1.135 296 T CB 0.188 69.104 68.868 0.079 0.000 0.895 296 T HN 0.091 nan 8.240 nan 0.000 0.480 297 D N 0.730 121.225 120.400 0.159 0.000 2.432 297 D HA 0.412 5.102 4.640 0.083 0.000 0.265 297 D C -0.978 175.420 176.300 0.163 0.000 1.160 297 D CA -0.740 53.354 54.000 0.157 0.000 0.911 297 D CB -0.110 40.801 40.800 0.185 0.000 1.052 297 D HN 0.408 nan 8.370 nan 0.000 0.508 298 I N 3.818 124.457 120.570 0.115 0.000 2.404 298 I HA 0.367 4.587 4.170 0.083 0.000 0.293 298 I C -1.671 174.428 176.117 -0.029 0.000 0.992 298 I CA -2.029 59.295 61.300 0.040 0.000 1.149 298 I CB 1.818 39.850 38.000 0.054 0.000 1.315 298 I HN 0.219 nan 8.210 nan 0.000 0.446 299 P HA 0.015 nan 4.420 nan 0.000 0.268 299 P C -0.814 176.438 177.300 -0.080 0.000 1.205 299 P CA -0.164 62.874 63.100 -0.103 0.000 0.771 299 P CB 0.753 32.326 31.700 -0.212 0.000 0.858 300 D N 3.855 124.243 120.400 -0.020 0.000 2.338 300 D HA 0.044 4.734 4.640 0.083 0.000 0.255 300 D C -1.278 175.021 176.300 -0.001 0.000 1.237 300 D CA -1.907 52.090 54.000 -0.005 0.000 0.883 300 D CB 0.779 41.590 40.800 0.019 0.000 1.087 300 D HN 0.186 nan 8.370 nan 0.000 0.485 301 P HA -0.086 nan 4.420 nan 0.000 0.236 301 P C 0.560 177.876 177.300 0.027 0.000 1.172 301 P CA 0.670 63.760 63.100 -0.016 0.000 0.759 301 P CB 0.337 32.017 31.700 -0.034 0.000 0.843 302 K N 0.583 121.016 120.400 0.055 0.000 2.314 302 K HA 0.022 4.392 4.320 0.083 0.000 0.198 302 K C 1.822 178.547 176.600 0.209 0.000 1.045 302 K CA 0.679 57.028 56.287 0.103 0.000 0.988 302 K CB 0.141 32.683 32.500 0.069 0.000 0.783 302 K HN 0.281 nan 8.250 nan 0.000 0.484 303 K N 0.437 120.952 120.400 0.191 0.000 2.402 303 K HA 0.137 4.507 4.320 0.083 0.000 0.204 303 K C 0.028 176.793 176.600 0.275 0.000 1.056 303 K CA -0.291 56.177 56.287 0.301 0.000 1.069 303 K CB 0.261 32.857 32.500 0.160 0.000 0.888 303 K HN -0.077 nan 8.250 nan 0.000 0.546 304 L N 2.428 123.722 121.223 0.118 0.000 2.290 304 L HA 0.249 4.639 4.340 0.083 0.000 0.284 304 L C -0.902 175.911 176.870 -0.095 0.000 1.078 304 L CA -0.431 54.431 54.840 0.036 0.000 0.815 304 L CB 1.544 43.609 42.059 0.011 0.000 1.162 304 L HN -0.088 nan 8.230 nan 0.000 0.435 305 V N 6.777 126.647 119.914 -0.073 0.000 2.347 305 V HA 0.299 4.469 4.120 0.083 0.000 0.280 305 V C -0.263 175.807 176.094 -0.041 0.000 1.021 305 V CA -0.550 61.668 62.300 -0.137 0.000 0.847 305 V CB 1.332 33.094 31.823 -0.102 0.000 0.990 305 V HN 0.590 nan 8.190 nan 0.000 0.444 306 L N 5.893 127.080 121.223 -0.062 0.000 2.287 306 L HA 0.684 5.074 4.340 0.083 0.000 0.280 306 L C 0.550 177.367 176.870 -0.087 0.000 1.055 306 L CA -0.141 54.688 54.840 -0.019 0.000 0.863 306 L CB 0.743 42.807 42.059 0.009 0.000 1.245 306 L HN 0.691 nan 8.230 nan 0.000 0.432 307 A N 4.938 127.700 122.820 -0.097 0.000 2.444 307 A HA 0.579 4.949 4.320 0.083 0.000 0.332 307 A C 0.091 177.609 177.584 -0.110 0.000 1.430 307 A CA -0.639 51.277 52.037 -0.201 0.000 0.975 307 A CB -0.193 18.680 19.000 -0.212 0.000 1.147 307 A HN 0.610 nan 8.150 nan 0.000 0.524 308 E N 2.514 122.651 120.200 -0.105 0.000 2.322 308 E HA 0.213 4.613 4.350 0.083 0.000 0.257 308 E C -1.679 174.888 176.600 -0.056 0.000 1.155 308 E CA -2.061 54.303 56.400 -0.059 0.000 0.936 308 E CB -0.017 29.658 29.700 -0.042 0.000 1.130 308 E HN 0.236 nan 8.360 nan 0.000 0.465 309 P HA -0.118 nan 4.420 nan 0.000 0.217 309 P C 0.529 177.833 177.300 0.006 0.000 1.151 309 P CA 1.758 64.858 63.100 0.001 0.000 0.849 309 P CB 0.252 31.954 31.700 0.003 0.000 0.787 310 R N -1.652 118.826 120.500 -0.038 0.000 2.572 310 R HA 0.295 4.685 4.340 0.083 0.000 0.370 310 R C 0.025 176.263 176.300 -0.104 0.000 1.005 310 R CA 0.100 56.145 56.100 -0.091 0.000 1.146 310 R CB 0.609 30.852 30.300 -0.095 0.000 1.390 310 R HN 0.193 nan 8.270 nan 0.000 0.553 311 S N -1.144 114.499 115.700 -0.094 0.000 2.565 311 S HA 0.559 5.079 4.470 0.083 0.000 0.269 311 S C -0.862 173.655 174.600 -0.139 0.000 1.153 311 S CA -0.786 57.362 58.200 -0.086 0.000 0.835 311 S CB 2.394 65.561 63.200 -0.055 0.000 1.122 311 S HN -0.128 nan 8.310 nan 0.000 0.462 312 V N 1.542 121.384 119.914 -0.119 0.000 2.531 312 V HA 0.595 4.766 4.120 0.083 0.000 0.301 312 V C -0.770 175.319 176.094 -0.008 0.000 1.034 312 V CA -0.696 61.488 62.300 -0.194 0.000 0.865 312 V CB 1.718 33.250 31.823 -0.486 0.000 0.995 312 V HN 0.852 nan 8.190 nan 0.000 0.424 313 V N 5.379 125.261 119.914 -0.053 0.000 2.347 313 V HA 0.646 4.816 4.120 0.083 0.000 0.280 313 V C -0.272 175.784 176.094 -0.064 0.000 1.021 313 V CA -0.446 61.835 62.300 -0.031 0.000 0.847 313 V CB 1.627 33.417 31.823 -0.055 0.000 0.990 313 V HN 0.648 nan 8.190 nan 0.000 0.444 314 V N 5.089 124.994 119.914 -0.016 0.000 2.888 314 V HA 0.562 4.732 4.120 0.083 0.000 0.309 314 V C 0.356 176.399 176.094 -0.085 0.000 1.114 314 V CA -0.489 61.731 62.300 -0.134 0.000 0.940 314 V CB 1.896 33.666 31.823 -0.089 0.000 1.021 314 V HN 0.965 nan 8.190 nan 0.000 0.426 315 N N 4.170 122.731 118.700 -0.232 0.000 2.710 315 N HA -0.167 4.623 4.740 0.083 0.000 0.249 315 N C 0.859 176.385 175.510 0.027 0.000 1.059 315 N CA 2.041 55.093 53.050 0.003 0.000 0.720 315 N CB -1.092 37.496 38.487 0.169 0.000 0.983 315 N HN 2.253 nan 8.380 nan 0.000 0.544 316 G N -1.611 107.174 108.800 -0.025 0.000 2.143 316 G HA2 -0.278 3.732 3.960 0.083 0.000 0.248 316 G HA3 -0.278 3.732 3.960 0.083 0.000 0.248 316 G C 0.060 174.923 174.900 -0.062 0.000 0.991 316 G CA 0.449 45.531 45.100 -0.029 0.000 0.689 316 G HN 0.565 nan 8.290 nan 0.000 0.522 317 I N -0.427 120.093 120.570 -0.082 0.000 2.465 317 I HA 0.473 4.693 4.170 0.083 0.000 0.291 317 I C 0.390 176.306 176.117 -0.335 0.000 1.014 317 I CA -1.055 60.105 61.300 -0.234 0.000 1.093 317 I CB 2.012 39.849 38.000 -0.272 0.000 1.267 317 I HN 0.086 nan 8.210 nan 0.000 0.431 318 R N 5.339 125.592 120.500 -0.411 0.000 2.265 318 R HA 0.509 4.899 4.340 0.083 0.000 0.319 318 R C -1.688 174.314 176.300 -0.497 0.000 1.006 318 R CA -0.368 55.541 56.100 -0.319 0.000 0.880 318 R CB 0.731 30.923 30.300 -0.180 0.000 1.077 318 R HN 0.424 nan 8.270 nan 0.000 0.454 319 F N 7.008 126.909 119.950 -0.083 0.000 2.359 319 F HA 0.360 4.937 4.527 0.083 0.000 0.370 319 F C -1.782 173.962 175.800 -0.094 0.000 1.077 319 F CA -2.194 55.758 58.000 -0.079 0.000 1.136 319 F CB 1.333 40.284 39.000 -0.081 0.000 1.387 319 F HN 0.389 nan 8.300 nan 0.000 0.468 320 P HA 0.123 nan 4.420 nan 0.000 0.274 320 P C 0.002 177.292 177.300 -0.016 0.000 1.256 320 P CA -0.123 62.971 63.100 -0.011 0.000 0.795 320 P CB 1.138 32.819 31.700 -0.032 0.000 1.038 321 S N -2.907 112.748 115.700 -0.075 0.000 3.698 321 S HA -0.088 4.433 4.470 0.083 0.000 0.338 321 S C 0.038 174.551 174.600 -0.146 0.000 1.089 321 S CA 0.531 58.657 58.200 -0.124 0.000 0.991 321 S CB -2.284 60.876 63.200 -0.066 0.000 0.909 321 S HN 0.422 nan 8.310 nan 0.000 0.485 322 V N 1.734 121.560 119.914 -0.147 0.000 2.376 322 V HA 0.327 4.497 4.120 0.083 0.000 0.287 322 V C 0.265 176.282 176.094 -0.128 0.000 1.015 322 V CA -0.737 61.498 62.300 -0.109 0.000 0.834 322 V CB 1.177 32.965 31.823 -0.059 0.000 1.001 322 V HN 0.511 nan 8.190 nan 0.000 0.428 323 H N 3.553 122.625 119.070 0.004 0.000 2.803 323 H HA 0.103 4.708 4.556 0.083 0.000 0.330 323 H C 0.889 176.229 175.328 0.020 0.000 1.057 323 H CA -0.366 55.684 56.048 0.004 0.000 1.458 323 H CB 1.311 31.078 29.762 0.008 0.000 1.470 323 H HN 0.604 nan 8.280 nan 0.000 0.560 324 L N 4.042 125.345 121.223 0.133 0.000 2.079 324 L HA -0.178 4.212 4.340 0.083 0.000 0.210 324 L C 2.182 179.129 176.870 0.128 0.000 1.081 324 L CA 1.786 56.685 54.840 0.099 0.000 0.752 324 L CB -0.457 41.632 42.059 0.050 0.000 0.896 324 L HN 0.608 nan 8.230 nan 0.000 0.433 325 K N -0.753 119.705 120.400 0.096 0.000 2.026 325 K HA -0.200 4.170 4.320 0.083 0.000 0.208 325 K C 1.715 178.349 176.600 0.057 0.000 1.048 325 K CA 1.860 58.179 56.287 0.053 0.000 0.929 325 K CB -0.163 32.340 32.500 0.006 0.000 0.713 325 K HN 0.411 nan 8.250 nan 0.000 0.439 326 D N -0.268 120.185 120.400 0.088 0.000 2.097 326 D HA -0.186 4.505 4.640 0.083 0.000 0.197 326 D C 1.778 178.113 176.300 0.059 0.000 0.984 326 D CA 1.033 55.075 54.000 0.069 0.000 0.826 326 D CB -0.558 40.300 40.800 0.097 0.000 0.973 326 D HN 0.266 nan 8.370 nan 0.000 0.460 327 Y N 1.797 122.071 120.300 -0.043 0.000 2.069 327 Y HA -0.253 4.348 4.550 0.084 0.000 0.278 327 Y C 2.275 178.094 175.900 -0.134 0.000 1.175 327 Y CA 1.581 59.622 58.100 -0.097 0.000 1.134 327 Y CB -0.603 37.791 38.460 -0.110 0.000 0.965 327 Y HN -0.092 nan 8.280 nan 0.000 0.498 328 L N -0.914 120.228 121.223 -0.135 0.000 2.046 328 L HA -0.244 4.146 4.340 0.083 0.000 0.208 328 L C 2.377 179.161 176.870 -0.144 0.000 1.077 328 L CA 1.828 56.512 54.840 -0.260 0.000 0.747 328 L CB -0.953 41.069 42.059 -0.062 0.000 0.896 328 L HN 0.252 nan 8.230 nan 0.000 0.432 329 T N -0.616 113.901 114.554 -0.061 0.000 2.674 329 T HA -0.171 4.229 4.350 0.083 0.000 0.265 329 T C 2.012 176.683 174.700 -0.048 0.000 1.039 329 T CA 1.254 63.339 62.100 -0.025 0.000 1.150 329 T CB -0.170 68.692 68.868 -0.010 0.000 0.864 329 T HN 0.290 nan 8.240 nan 0.000 0.427 330 R N 0.269 120.720 120.500 -0.083 0.000 2.148 330 R HA 0.099 4.489 4.340 0.083 0.000 0.223 330 R C 2.351 178.578 176.300 -0.122 0.000 1.088 330 R CA 0.569 56.619 56.100 -0.084 0.000 0.985 330 R CB -0.482 29.774 30.300 -0.074 0.000 0.880 330 R HN 0.238 nan 8.270 nan 0.000 0.451 331 L N 0.895 121.976 121.223 -0.238 0.000 2.093 331 L HA -0.017 4.373 4.340 0.083 0.000 0.208 331 L C 2.219 179.081 176.870 -0.013 0.000 1.085 331 L CA 1.700 56.384 54.840 -0.260 0.000 0.755 331 L CB -0.547 41.113 42.059 -0.666 0.000 0.904 331 L HN 0.073 nan 8.230 nan 0.000 0.435 332 A N -1.161 121.697 122.820 0.063 0.000 1.972 332 A HA -0.221 4.149 4.320 0.083 0.000 0.219 332 A C 2.120 179.744 177.584 0.066 0.000 1.169 332 A CA 1.612 53.750 52.037 0.168 0.000 0.635 332 A CB -0.510 18.587 19.000 0.163 0.000 0.810 332 A HN 0.673 nan 8.150 nan 0.000 0.446 333 Q N -1.088 118.725 119.800 0.022 0.000 2.472 333 Q HA 0.036 4.426 4.340 0.083 0.000 0.208 333 Q C 1.079 177.082 176.000 0.005 0.000 0.958 333 Q CA 0.899 56.707 55.803 0.008 0.000 0.932 333 Q CB 0.112 28.848 28.738 -0.004 0.000 1.007 333 Q HN 0.631 nan 8.270 nan 0.000 0.508 334 K N -0.863 119.541 120.400 0.006 0.000 2.491 334 K HA 0.170 4.540 4.320 0.083 0.000 0.211 334 K C -0.214 176.397 176.600 0.018 0.000 1.210 334 K CA -0.105 56.183 56.287 0.003 0.000 1.003 334 K CB 1.592 34.083 32.500 -0.015 0.000 1.009 334 K HN -0.093 nan 8.250 nan 0.000 0.577 335 V N 2.297 122.235 119.914 0.041 0.000 2.732 335 V HA 0.204 4.374 4.120 0.083 0.000 0.297 335 V C -0.050 176.058 176.094 0.023 0.000 1.060 335 V CA -0.186 62.148 62.300 0.056 0.000 1.038 335 V CB 1.462 33.367 31.823 0.136 0.000 1.003 335 V HN 0.370 nan 8.190 nan 0.000 0.481 336 S N 5.373 121.082 115.700 0.016 0.000 2.745 336 S HA 0.627 5.147 4.470 0.083 0.000 0.292 336 S C -0.482 174.108 174.600 -0.016 0.000 1.133 336 S CA -0.884 57.316 58.200 0.000 0.000 0.998 336 S CB 1.160 64.363 63.200 0.006 0.000 1.087 336 S HN 0.627 nan 8.310 nan 0.000 0.551 337 K N 1.568 121.957 120.400 -0.019 0.000 2.447 337 K HA 0.245 4.615 4.320 0.083 0.000 0.281 337 K C -0.456 176.130 176.600 -0.022 0.000 1.031 337 K CA 0.419 56.687 56.287 -0.030 0.000 1.019 337 K CB 0.135 32.628 32.500 -0.012 0.000 0.918 337 K HN 0.363 nan 8.250 nan 0.000 0.476 338 K N 2.641 123.017 120.400 -0.040 0.000 2.624 338 K HA 0.097 4.467 4.320 0.083 0.000 0.200 338 K C 0.214 176.804 176.600 -0.018 0.000 1.036 338 K CA -0.141 56.134 56.287 -0.020 0.000 1.029 338 K CB 0.933 33.426 32.500 -0.011 0.000 1.317 338 K HN 0.726 nan 8.250 nan 0.000 0.555 339 T N -3.166 111.391 114.554 0.006 0.000 3.081 339 T HA 0.002 4.402 4.350 0.083 0.000 0.250 339 T C 1.831 176.567 174.700 0.061 0.000 1.100 339 T CA 0.700 62.819 62.100 0.030 0.000 1.038 339 T CB 0.235 69.131 68.868 0.047 0.000 0.962 339 T HN 0.373 nan 8.240 nan 0.000 0.516 340 G N 1.898 110.730 108.800 0.053 0.000 2.556 340 G HA2 -0.185 3.825 3.960 0.083 0.000 0.220 340 G HA3 -0.185 3.825 3.960 0.083 0.000 0.220 340 G C 1.841 176.814 174.900 0.122 0.000 1.156 340 G CA 1.069 46.213 45.100 0.073 0.000 0.766 340 G HN 0.749 nan 8.290 nan 0.000 0.583 341 A N 0.085 122.965 122.820 0.101 0.000 1.902 341 A HA 0.077 4.447 4.320 0.083 0.000 0.217 341 A C 2.373 180.097 177.584 0.232 0.000 1.181 341 A CA 1.788 53.915 52.037 0.149 0.000 0.623 341 A CB -0.433 18.617 19.000 0.083 0.000 0.818 341 A HN 0.464 nan 8.150 nan 0.000 0.443 342 L N 0.015 121.333 121.223 0.159 0.000 2.109 342 L HA -0.096 4.294 4.340 0.083 0.000 0.207 342 L C 1.590 178.597 176.870 0.229 0.000 1.086 342 L CA 2.162 57.108 54.840 0.177 0.000 0.760 342 L CB -0.743 41.392 42.059 0.127 0.000 0.910 342 L HN 0.331 nan 8.230 nan 0.000 0.437 343 D N -0.758 119.754 120.400 0.186 0.000 2.092 343 D HA -0.268 4.422 4.640 0.083 0.000 0.193 343 D C 2.034 178.442 176.300 0.180 0.000 0.994 343 D CA 1.683 55.779 54.000 0.159 0.000 0.828 343 D CB -0.435 40.443 40.800 0.129 0.000 0.963 343 D HN 0.374 nan 8.370 nan 0.000 0.450 344 F N 1.240 121.244 119.950 0.090 0.000 2.065 344 F HA -0.288 4.289 4.527 0.083 0.000 0.298 344 F C 2.218 178.076 175.800 0.096 0.000 1.112 344 F CA 1.380 59.427 58.000 0.079 0.000 1.212 344 F CB -0.798 38.250 39.000 0.079 0.000 0.975 344 F HN -0.067 nan 8.300 nan 0.000 0.476 345 F N 1.309 121.215 119.950 -0.073 0.000 2.120 345 F HA -0.259 4.318 4.527 0.084 0.000 0.300 345 F C 2.294 177.986 175.800 -0.181 0.000 1.095 345 F CA 2.356 60.250 58.000 -0.175 0.000 1.249 345 F CB -0.607 38.391 39.000 -0.003 0.000 0.995 345 F HN -0.048 nan 8.300 nan 0.000 0.480 346 K N -0.739 119.649 120.400 -0.019 0.000 2.063 346 K HA -0.160 4.210 4.320 0.083 0.000 0.208 346 K C 2.302 178.773 176.600 -0.215 0.000 1.048 346 K CA 1.606 57.844 56.287 -0.081 0.000 0.928 346 K CB -0.435 32.099 32.500 0.057 0.000 0.713 346 K HN 0.174 nan 8.250 nan 0.000 0.442 347 S N -0.214 115.358 115.700 -0.214 0.000 2.535 347 S HA 0.161 4.681 4.470 0.083 0.000 0.214 347 S C 1.453 175.884 174.600 -0.281 0.000 0.980 347 S CA -0.087 57.995 58.200 -0.196 0.000 0.907 347 S CB 0.068 63.204 63.200 -0.107 0.000 0.790 347 S HN 0.089 nan 8.310 nan 0.000 0.510 348 L N 2.143 123.089 121.223 -0.461 0.000 1.970 348 L HA -0.028 4.362 4.340 0.083 0.000 0.212 348 L C 0.905 177.561 176.870 -0.357 0.000 1.071 348 L CA 1.217 55.776 54.840 -0.469 0.000 0.751 348 L CB -0.203 41.469 42.059 -0.645 0.000 0.889 348 L HN 0.535 nan 8.230 nan 0.000 0.432 361 P HA -0.095 nan 4.420 nan 0.000 0.217 361 P C 0.849 178.156 177.300 0.012 0.000 1.148 361 P CA 1.285 64.392 63.100 0.012 0.000 0.828 361 P CB 0.166 31.873 31.700 0.011 0.000 0.783 362 S N -2.481 113.224 115.700 0.008 0.000 2.506 362 S HA 0.387 4.907 4.470 0.083 0.000 0.219 362 S C 1.100 175.702 174.600 0.004 0.000 1.031 362 S CA -0.026 58.178 58.200 0.005 0.000 0.911 362 S CB -0.604 62.597 63.200 0.002 0.000 0.812 362 S HN 0.114 nan 8.310 nan 0.000 0.497 363 A N 3.628 126.451 122.820 0.005 0.000 2.429 363 A HA 0.524 4.894 4.320 0.083 0.000 0.242 363 A C -2.036 175.554 177.584 0.008 0.000 1.088 363 A CA -1.126 50.914 52.037 0.004 0.000 0.784 363 A CB -0.663 18.340 19.000 0.005 0.000 1.038 363 A HN 0.443 nan 8.150 nan 0.000 0.501 364 P HA 0.109 nan 4.420 nan 0.000 0.269 364 P C -0.477 176.840 177.300 0.027 0.000 1.211 364 P CA -0.156 62.953 63.100 0.016 0.000 0.781 364 P CB 0.298 32.006 31.700 0.014 0.000 0.877 365 L N 2.806 124.056 121.223 0.045 0.000 2.349 365 L HA 0.312 4.702 4.340 0.083 0.000 0.275 365 L C -0.200 176.697 176.870 0.045 0.000 1.115 365 L CA -0.303 54.568 54.840 0.050 0.000 0.820 365 L CB 0.748 42.853 42.059 0.077 0.000 1.135 365 L HN 0.274 nan 8.230 nan 0.000 0.445 366 V N 2.117 122.049 119.914 0.030 0.000 2.960 366 V HA 0.549 4.719 4.120 0.083 0.000 0.315 366 V C 0.871 176.974 176.094 0.016 0.000 1.087 366 V CA -0.572 61.741 62.300 0.023 0.000 0.982 366 V CB 1.481 33.312 31.823 0.014 0.000 1.039 366 V HN 0.855 nan 8.190 nan 0.000 0.437 367 N N 2.352 121.059 118.700 0.012 0.000 2.060 367 N HA -0.198 4.592 4.740 0.083 0.000 0.195 367 N C 1.706 177.215 175.510 -0.002 0.000 1.028 367 N CA 2.697 55.751 53.050 0.006 0.000 0.861 367 N CB -0.366 38.126 38.487 0.008 0.000 1.029 367 N HN 1.029 nan 8.380 nan 0.000 0.428 368 A N -0.095 122.725 122.820 -0.001 0.000 1.948 368 A HA -0.198 4.172 4.320 0.083 0.000 0.220 368 A C 2.173 179.750 177.584 -0.011 0.000 1.177 368 A CA 2.046 54.079 52.037 -0.005 0.000 0.636 368 A CB -0.831 18.166 19.000 -0.005 0.000 0.815 368 A HN 0.543 nan 8.150 nan 0.000 0.449 369 E N 0.276 120.472 120.200 -0.006 0.000 2.047 369 E HA -0.107 4.293 4.350 0.083 0.000 0.191 369 E C 1.725 178.311 176.600 -0.022 0.000 0.987 369 E CA 1.329 57.725 56.400 -0.007 0.000 0.799 369 E CB -0.396 29.308 29.700 0.006 0.000 0.752 369 E HN 0.629 nan 8.360 nan 0.000 0.449 370 I N 0.625 121.179 120.570 -0.027 0.000 2.163 370 I HA -0.324 3.896 4.170 0.083 0.000 0.243 370 I C 2.434 178.474 176.117 -0.130 0.000 1.085 370 I CA 1.240 62.498 61.300 -0.071 0.000 1.347 370 I CB -0.556 37.410 38.000 -0.057 0.000 1.044 370 I HN 0.225 nan 8.210 nan 0.000 0.408 371 A N 0.840 123.610 122.820 -0.084 0.000 1.883 371 A HA -0.272 4.098 4.320 0.083 0.000 0.217 371 A C 2.487 180.025 177.584 -0.076 0.000 1.186 371 A CA 1.941 53.931 52.037 -0.079 0.000 0.624 371 A CB -0.750 18.235 19.000 -0.025 0.000 0.822 371 A HN 0.381 nan 8.150 nan 0.000 0.444 372 R N -0.312 120.158 120.500 -0.050 0.000 2.083 372 R HA -0.204 4.186 4.340 0.083 0.000 0.237 372 R C 2.226 178.499 176.300 -0.045 0.000 1.137 372 R CA 2.101 58.180 56.100 -0.034 0.000 0.951 372 R CB -0.411 29.877 30.300 -0.019 0.000 0.851 372 R HN 0.725 nan 8.270 nan 0.000 0.434 373 Q N -0.200 119.563 119.800 -0.062 0.000 2.123 373 Q HA -0.065 4.325 4.340 0.083 0.000 0.199 373 Q C 2.220 178.159 176.000 -0.102 0.000 0.966 373 Q CA 1.365 57.136 55.803 -0.054 0.000 0.845 373 Q CB 0.155 28.878 28.738 -0.025 0.000 0.907 373 Q HN 0.213 nan 8.270 nan 0.000 0.439 374 V N 1.261 121.038 119.914 -0.229 0.000 2.343 374 V HA -0.269 3.901 4.120 0.083 0.000 0.247 374 V C 2.160 178.176 176.094 -0.130 0.000 1.051 374 V CA 2.075 64.185 62.300 -0.316 0.000 1.036 374 V CB -0.531 30.986 31.823 -0.510 0.000 0.654 374 V HN 0.404 nan 8.190 nan 0.000 0.451 375 E N 0.360 120.507 120.200 -0.088 0.000 2.118 375 E HA -0.235 4.165 4.350 0.083 0.000 0.195 375 E C 2.175 178.769 176.600 -0.011 0.000 0.992 375 E CA 1.327 57.708 56.400 -0.032 0.000 0.804 375 E CB -0.252 29.441 29.700 -0.011 0.000 0.741 375 E HN 0.577 nan 8.360 nan 0.000 0.458 376 A N 0.605 123.418 122.820 -0.012 0.000 2.070 376 A HA -0.108 4.262 4.320 0.083 0.000 0.220 376 A C 2.026 179.620 177.584 0.017 0.000 1.159 376 A CA 0.801 52.842 52.037 0.006 0.000 0.656 376 A CB -0.382 18.622 19.000 0.007 0.000 0.800 376 A HN 0.320 nan 8.150 nan 0.000 0.453 377 L N -0.309 120.925 121.223 0.019 0.000 2.492 377 L HA 0.120 4.510 4.340 0.083 0.000 0.223 377 L C 0.097 176.991 176.870 0.039 0.000 1.132 377 L CA -0.229 54.638 54.840 0.044 0.000 0.850 377 L CB -0.299 41.809 42.059 0.082 0.000 0.966 377 L HN 0.297 nan 8.230 nan 0.000 0.454 378 L N 0.931 122.168 121.223 0.024 0.000 2.462 378 L HA 0.128 4.518 4.340 0.083 0.000 0.272 378 L C 0.510 177.394 176.870 0.023 0.000 1.166 378 L CA 0.123 54.977 54.840 0.023 0.000 0.880 378 L CB 0.356 42.425 42.059 0.016 0.000 1.142 378 L HN 0.171 nan 8.230 nan 0.000 0.473 379 T N -0.428 114.141 114.554 0.024 0.000 2.907 379 T HA 0.413 4.813 4.350 0.083 0.000 0.290 379 T C -2.277 172.432 174.700 0.016 0.000 1.066 379 T CA -1.964 60.148 62.100 0.020 0.000 1.012 379 T CB 2.012 70.894 68.868 0.023 0.000 1.184 379 T HN 0.180 nan 8.240 nan 0.000 0.522 380 P HA 0.011 nan 4.420 nan 0.000 0.226 380 P C 0.740 178.046 177.300 0.010 0.000 1.146 380 P CA 0.837 63.939 63.100 0.004 0.000 0.773 380 P CB -0.016 31.683 31.700 -0.002 0.000 0.772 381 N N -1.712 116.999 118.700 0.018 0.000 2.235 381 N HA 0.025 4.815 4.740 0.083 0.000 0.209 381 N C -0.457 175.077 175.510 0.041 0.000 1.122 381 N CA 0.156 53.221 53.050 0.025 0.000 0.845 381 N CB -0.071 38.429 38.487 0.021 0.000 1.004 381 N HN -0.124 nan 8.380 nan 0.000 0.499 382 T N -0.212 114.364 114.554 0.037 0.000 2.875 382 T HA 0.398 4.798 4.350 0.083 0.000 0.284 382 T C -0.466 174.257 174.700 0.038 0.000 0.995 382 T CA -0.144 61.981 62.100 0.042 0.000 1.060 382 T CB 1.527 70.415 68.868 0.033 0.000 0.967 382 T HN -0.065 nan 8.240 nan 0.000 0.476 383 T N 2.519 117.093 114.554 0.033 0.000 2.840 383 T HA 0.468 4.868 4.350 0.083 0.000 0.287 383 T C -0.459 174.183 174.700 -0.098 0.000 0.991 383 T CA -0.512 61.562 62.100 -0.044 0.000 0.964 383 T CB 1.121 69.945 68.868 -0.074 0.000 0.954 383 T HN 0.321 nan 8.240 nan 0.000 0.438 384 V N 5.193 125.036 119.914 -0.119 0.000 2.370 384 V HA 0.389 4.559 4.120 0.083 0.000 0.279 384 V C -0.194 175.792 176.094 -0.180 0.000 1.029 384 V CA -0.936 61.298 62.300 -0.111 0.000 0.870 384 V CB 1.056 32.828 31.823 -0.084 0.000 0.984 384 V HN 0.717 nan 8.190 nan 0.000 0.451 385 I N 4.650 125.129 120.570 -0.152 0.000 2.312 385 I HA 0.488 4.708 4.170 0.083 0.000 0.291 385 I C 0.625 176.728 176.117 -0.023 0.000 1.031 385 I CA -0.364 60.857 61.300 -0.131 0.000 1.293 385 I CB 0.938 38.807 38.000 -0.218 0.000 1.403 385 I HN 0.659 nan 8.210 nan 0.000 0.484 386 A N 5.822 128.643 122.820 0.001 0.000 2.258 386 A HA 0.522 4.892 4.320 0.083 0.000 0.316 386 A C 0.120 177.949 177.584 0.410 0.000 1.279 386 A CA -0.556 51.531 52.037 0.083 0.000 0.876 386 A CB 0.523 19.407 19.000 -0.193 0.000 1.170 386 A HN 0.654 nan 8.150 nan 0.000 0.520 387 E N 1.781 122.186 120.200 0.342 0.000 2.373 387 E HA 0.335 4.735 4.350 0.083 0.000 0.263 387 E C 0.029 176.680 176.600 0.086 0.000 1.073 387 E CA 0.089 56.696 56.400 0.346 0.000 0.894 387 E CB 0.529 30.352 29.700 0.206 0.000 1.008 387 E HN 0.540 nan 8.360 nan 0.000 0.420 388 T N 2.684 117.155 114.554 -0.137 0.000 2.871 388 T HA 0.485 4.885 4.350 0.083 0.000 0.296 388 T C 0.201 174.512 174.700 -0.647 0.000 0.998 388 T CA 0.812 62.296 62.100 -1.027 0.000 1.162 388 T CB -0.094 68.391 68.868 -0.639 0.000 0.947 388 T HN 0.688 nan 8.240 nan 0.000 0.536 389 G N 2.847 111.198 108.800 -0.748 0.000 2.350 389 G HA2 0.054 4.064 3.960 0.083 0.000 0.282 389 G HA3 0.054 4.064 3.960 0.083 0.000 0.282 389 G C 0.117 174.981 174.900 -0.060 0.000 1.314 389 G CA -0.310 44.637 45.100 -0.255 0.000 0.915 389 G HN 0.467 nan 8.290 nan 0.000 0.499 390 D N -0.171 120.275 120.400 0.077 0.000 2.311 390 D HA -0.021 4.669 4.640 0.083 0.000 0.212 390 D C 2.416 178.861 176.300 0.241 0.000 0.972 390 D CA 1.822 55.952 54.000 0.216 0.000 0.887 390 D CB 0.020 40.890 40.800 0.116 0.000 0.915 390 D HN 0.251 nan 8.370 nan 0.000 0.497 391 S N -0.488 115.297 115.700 0.142 0.000 2.383 391 S HA -0.161 4.359 4.470 0.083 0.000 0.229 391 S C 1.454 176.236 174.600 0.304 0.000 1.030 391 S CA 0.656 58.958 58.200 0.170 0.000 1.002 391 S CB -0.294 62.982 63.200 0.126 0.000 0.829 391 S HN 0.461 nan 8.310 nan 0.000 0.467 392 W N 1.206 122.549 121.300 0.073 0.000 2.318 392 W HA -0.099 4.610 4.660 0.081 0.000 0.313 392 W C 1.841 178.302 176.519 -0.096 0.000 1.221 392 W CA 0.605 57.934 57.345 -0.026 0.000 1.266 392 W CB -1.358 27.816 29.460 -0.476 0.000 1.150 392 W HN 0.348 nan 8.180 nan 0.000 0.496 393 F N -0.121 120.028 119.950 0.331 0.000 2.270 393 F HA -0.100 4.478 4.527 0.084 0.000 0.295 393 F C 2.204 178.114 175.800 0.183 0.000 1.087 393 F CA 1.044 59.177 58.000 0.222 0.000 1.365 393 F CB -1.120 37.920 39.000 0.068 0.000 1.056 393 F HN -0.199 nan 8.300 nan 0.000 0.506 394 N N 0.730 119.614 118.700 0.306 0.000 2.084 394 N HA -0.150 4.640 4.740 0.083 0.000 0.190 394 N C 2.085 177.691 175.510 0.159 0.000 1.030 394 N CA 1.489 54.648 53.050 0.183 0.000 0.849 394 N CB -0.713 37.842 38.487 0.113 0.000 1.012 394 N HN 0.272 nan 8.380 nan 0.000 0.423 395 A N 0.922 123.846 122.820 0.173 0.000 1.902 395 A HA -0.198 4.172 4.320 0.083 0.000 0.217 395 A C 2.239 179.939 177.584 0.193 0.000 1.181 395 A CA 1.668 53.783 52.037 0.131 0.000 0.623 395 A CB -0.730 18.308 19.000 0.065 0.000 0.818 395 A HN 0.267 nan 8.150 nan 0.000 0.443 396 Q N 0.147 120.116 119.800 0.282 0.000 2.135 396 Q HA -0.138 4.252 4.340 0.083 0.000 0.204 396 Q C 1.905 178.112 176.000 0.345 0.000 0.981 396 Q CA 1.902 57.869 55.803 0.273 0.000 0.856 396 Q CB -0.299 28.588 28.738 0.249 0.000 0.902 396 Q HN 0.669 nan 8.270 nan 0.000 0.425 397 R N -0.846 119.843 120.500 0.315 0.000 2.323 397 R HA 0.131 4.521 4.340 0.083 0.000 0.198 397 R C 0.022 176.450 176.300 0.213 0.000 0.988 397 R CA 0.012 56.276 56.100 0.272 0.000 1.041 397 R CB -0.059 30.328 30.300 0.145 0.000 0.926 397 R HN 0.299 nan 8.270 nan 0.000 0.476 398 M N 1.036 120.759 119.600 0.205 0.000 2.233 398 M HA 0.163 4.693 4.480 0.083 0.000 0.355 398 M C 0.014 176.423 176.300 0.181 0.000 1.191 398 M CA -0.683 54.702 55.300 0.142 0.000 1.101 398 M CB 1.382 34.030 32.600 0.080 0.000 1.592 398 M HN -0.341 nan 8.290 nan 0.000 0.461 399 K N 3.502 123.992 120.400 0.151 0.000 2.297 399 K HA 0.437 4.807 4.320 0.083 0.000 0.286 399 K C -1.492 175.164 176.600 0.093 0.000 1.053 399 K CA 0.097 56.478 56.287 0.157 0.000 0.940 399 K CB 0.320 32.904 32.500 0.141 0.000 1.019 399 K HN 0.606 nan 8.250 nan 0.000 0.475 400 L N 7.622 128.890 121.223 0.074 0.000 2.282 400 L HA 0.466 4.856 4.340 0.083 0.000 0.288 400 L C -1.889 174.990 176.870 0.015 0.000 1.033 400 L CA -2.334 52.523 54.840 0.028 0.000 0.807 400 L CB 1.503 43.561 42.059 -0.001 0.000 1.209 400 L HN 0.636 nan 8.230 nan 0.000 0.423 401 P HA 0.014 nan 4.420 nan 0.000 0.269 401 P C -0.883 176.407 177.300 -0.018 0.000 1.209 401 P CA -0.397 62.704 63.100 0.003 0.000 0.776 401 P CB 0.431 32.135 31.700 0.006 0.000 0.876 402 N N 1.101 119.782 118.700 -0.032 0.000 2.411 402 N HA 0.201 4.991 4.740 0.083 0.000 0.261 402 N C 1.656 177.141 175.510 -0.041 0.000 1.248 402 N CA 1.640 54.656 53.050 -0.056 0.000 0.885 402 N CB -0.233 38.211 38.487 -0.071 0.000 1.062 402 N HN 0.782 nan 8.380 nan 0.000 0.471 403 G N 0.128 108.902 108.800 -0.043 0.000 2.307 403 G HA2 -0.191 3.819 3.960 0.083 0.000 0.210 403 G HA3 -0.191 3.819 3.960 0.083 0.000 0.210 403 G C 0.225 175.121 174.900 -0.005 0.000 1.005 403 G CA 0.059 45.144 45.100 -0.025 0.000 0.634 403 G HN 0.889 nan 8.290 nan 0.000 0.496 404 A N 1.027 123.844 122.820 -0.005 0.000 2.445 404 A HA 0.698 5.068 4.320 0.083 0.000 0.242 404 A C 0.556 178.147 177.584 0.011 0.000 1.075 404 A CA 0.402 52.443 52.037 0.006 0.000 0.777 404 A CB 0.343 19.345 19.000 0.003 0.000 1.013 404 A HN 0.426 nan 8.150 nan 0.000 0.493 405 R N 0.623 121.133 120.500 0.016 0.000 2.740 405 R HA 0.654 5.044 4.340 0.083 0.000 0.282 405 R C -1.447 174.830 176.300 -0.039 0.000 0.969 405 R CA -0.738 55.376 56.100 0.023 0.000 0.918 405 R CB 1.607 31.949 30.300 0.069 0.000 1.175 405 R HN 0.428 nan 8.270 nan 0.000 0.464 406 V N 2.222 122.105 119.914 -0.052 0.000 2.656 406 V HA 0.347 4.517 4.120 0.083 0.000 0.307 406 V C -0.408 175.585 176.094 -0.168 0.000 1.051 406 V CA -0.831 61.367 62.300 -0.170 0.000 0.893 406 V CB 2.351 34.045 31.823 -0.214 0.000 0.999 406 V HN 0.533 nan 8.190 nan 0.000 0.426 407 E N 3.264 123.328 120.200 -0.226 0.000 2.158 407 E HA 0.516 4.916 4.350 0.083 0.000 0.271 407 E C -1.682 174.864 176.600 -0.089 0.000 0.911 407 E CA -0.414 55.953 56.400 -0.055 0.000 0.767 407 E CB 2.231 31.952 29.700 0.034 0.000 1.120 407 E HN 0.549 nan 8.360 nan 0.000 0.405 408 Y N 0.395 120.672 120.300 -0.038 0.000 2.446 408 Y HA 0.204 4.804 4.550 0.082 0.000 0.345 408 Y C 0.622 176.264 175.900 -0.431 0.000 0.984 408 Y CA -0.699 57.262 58.100 -0.233 0.000 1.058 408 Y CB 1.893 40.097 38.460 -0.427 0.000 1.220 408 Y HN 0.398 nan 8.280 nan 0.000 0.455 409 E N 4.128 124.018 120.200 -0.516 0.000 2.989 409 E HA 0.199 4.599 4.350 0.083 0.000 0.224 409 E C 0.148 176.634 176.600 -0.190 0.000 1.175 409 E CA 0.051 56.066 56.400 -0.642 0.000 1.300 409 E CB 0.176 28.952 29.700 -1.540 0.000 1.422 409 E HN 0.851 nan 8.360 nan 0.000 0.439 410 M N 0.655 120.107 119.600 -0.246 0.000 2.514 410 M HA -0.058 4.472 4.480 0.083 0.000 0.258 410 M C 1.883 178.135 176.300 -0.080 0.000 1.119 410 M CA 0.673 55.763 55.300 -0.350 0.000 1.111 410 M CB 0.350 32.435 32.600 -0.858 0.000 1.390 410 M HN 0.192 nan 8.290 nan 0.000 0.475 411 Q N 0.102 119.891 119.800 -0.019 0.000 2.061 411 Q HA -0.116 4.274 4.340 0.083 0.000 0.195 411 Q C 1.802 177.931 176.000 0.214 0.000 0.967 411 Q CA 1.613 57.465 55.803 0.081 0.000 0.829 411 Q CB -0.325 28.466 28.738 0.088 0.000 0.900 411 Q HN 0.614 nan 8.270 nan 0.000 0.450 412 W N 0.503 121.810 121.300 0.011 0.000 2.408 412 W HA 0.062 4.768 4.660 0.077 0.000 0.311 412 W C 0.596 177.186 176.519 0.118 0.000 1.190 412 W CA 1.549 58.937 57.345 0.072 0.000 1.321 412 W CB -0.091 29.423 29.460 0.090 0.000 1.143 412 W HN 0.401 nan 8.180 nan 0.000 0.501 413 G N 1.185 110.131 108.800 0.243 0.000 2.295 413 G HA2 -0.325 3.685 3.960 0.083 0.000 0.287 413 G HA3 -0.325 3.685 3.960 0.083 0.000 0.287 413 G C -0.173 174.796 174.900 0.116 0.000 1.055 413 G CA 0.380 45.629 45.100 0.247 0.000 0.922 413 G HN 0.563 nan 8.290 nan 0.000 0.503 414 H N 0.756 119.876 119.070 0.084 0.000 2.846 414 H HA 0.384 4.989 4.556 0.082 0.000 0.278 414 H C 1.398 176.807 175.328 0.135 0.000 1.117 414 H CA -0.195 55.930 56.048 0.129 0.000 1.406 414 H CB 0.023 30.046 29.762 0.436 0.000 1.445 414 H HN 0.640 nan 8.280 nan 0.000 0.469 415 I N 1.369 121.982 120.570 0.072 0.000 2.752 415 I HA 0.217 4.437 4.170 0.083 0.000 0.287 415 I C 1.234 177.529 176.117 0.297 0.000 1.188 415 I CA 0.889 62.261 61.300 0.120 0.000 1.427 415 I CB 0.593 38.571 38.000 -0.037 0.000 1.365 415 I HN 0.735 nan 8.210 nan 0.000 0.585 416 G N 4.626 113.587 108.800 0.267 0.000 2.241 416 G HA2 -0.350 3.660 3.960 0.083 0.000 0.244 416 G HA3 -0.350 3.660 3.960 0.083 0.000 0.244 416 G C 0.460 175.468 174.900 0.180 0.000 0.998 416 G CA 0.521 45.770 45.100 0.248 0.000 0.621 416 G HN 1.129 nan 8.290 nan 0.000 0.519 417 W N 2.852 124.097 121.300 -0.091 0.000 2.305 417 W HA -0.189 4.520 4.660 0.082 0.000 0.308 417 W C 2.554 178.937 176.519 -0.228 0.000 1.226 417 W CA 3.617 60.620 57.345 -0.571 0.000 1.253 417 W CB -0.555 28.535 29.460 -0.618 0.000 1.146 417 W HN 0.734 nan 8.180 nan 0.000 0.507 418 S N -0.257 115.294 115.700 -0.248 0.000 2.399 418 S HA -0.201 4.319 4.470 0.083 0.000 0.231 418 S C 1.687 176.045 174.600 -0.403 0.000 1.022 418 S CA 1.598 59.434 58.200 -0.606 0.000 0.983 418 S CB -1.019 62.131 63.200 -0.083 0.000 0.803 418 S HN 0.198 nan 8.310 nan 0.000 0.480 419 V N 3.181 122.999 119.914 -0.159 0.000 2.255 419 V HA -0.011 4.159 4.120 0.083 0.000 0.243 419 V C -0.381 175.684 176.094 -0.048 0.000 1.038 419 V CA 1.631 63.906 62.300 -0.041 0.000 1.008 419 V CB -1.716 30.112 31.823 0.008 0.000 0.645 419 V HN 0.365 nan 8.190 nan 0.000 0.449 420 P HA -0.118 nan 4.420 nan 0.000 0.216 420 P C 1.665 178.934 177.300 -0.053 0.000 1.153 420 P CA 2.015 65.135 63.100 0.034 0.000 0.848 420 P CB -0.150 31.611 31.700 0.102 0.000 0.787 421 A N 0.195 122.811 122.820 -0.340 0.000 1.877 421 A HA -0.106 4.264 4.320 0.083 0.000 0.216 421 A C 2.358 179.797 177.584 -0.242 0.000 1.186 421 A CA 2.157 53.932 52.037 -0.437 0.000 0.620 421 A CB -1.641 16.629 19.000 -1.216 0.000 0.822 421 A HN 0.187 nan 8.150 nan 0.000 0.443 422 A N -1.001 121.660 122.820 -0.265 0.000 1.908 422 A HA -0.072 4.298 4.320 0.083 0.000 0.218 422 A C 2.048 179.682 177.584 0.085 0.000 1.181 422 A CA 1.757 53.745 52.037 -0.082 0.000 0.627 422 A CB -0.737 18.220 19.000 -0.072 0.000 0.818 422 A HN 0.780 nan 8.150 nan 0.000 0.445 423 F N 1.183 121.109 119.950 -0.040 0.000 2.075 423 F HA 0.005 4.581 4.527 0.082 0.000 0.297 423 F C 2.270 178.107 175.800 0.062 0.000 1.113 423 F CA 1.607 59.616 58.000 0.014 0.000 1.218 423 F CB -0.914 38.081 39.000 -0.008 0.000 0.984 423 F HN 0.166 nan 8.300 nan 0.000 0.472 424 G N -1.326 107.318 108.800 -0.260 0.000 2.422 424 G HA2 -0.343 3.667 3.960 0.083 0.000 0.218 424 G HA3 -0.343 3.667 3.960 0.083 0.000 0.218 424 G C 1.630 176.528 174.900 -0.004 0.000 1.146 424 G CA 0.912 45.854 45.100 -0.263 0.000 0.769 424 G HN 0.527 nan 8.290 nan 0.000 0.547 425 Y N 1.825 122.064 120.300 -0.103 0.000 2.242 425 Y HA 0.067 4.667 4.550 0.082 0.000 0.291 425 Y C 2.886 178.722 175.900 -0.107 0.000 1.137 425 Y CA 1.323 59.368 58.100 -0.091 0.000 1.181 425 Y CB -0.148 38.267 38.460 -0.076 0.000 0.989 425 Y HN 0.240 nan 8.280 nan 0.000 0.527 426 A N -0.960 121.900 122.820 0.067 0.000 1.969 426 A HA -0.105 4.265 4.320 0.083 0.000 0.218 426 A C 2.260 179.772 177.584 -0.120 0.000 1.169 426 A CA 1.653 53.698 52.037 0.013 0.000 0.635 426 A CB -1.169 17.879 19.000 0.079 0.000 0.810 426 A HN 0.316 nan 8.150 nan 0.000 0.445 427 V N -0.268 119.522 119.914 -0.207 0.000 2.407 427 V HA -0.160 4.010 4.120 0.083 0.000 0.248 427 V C 2.657 178.574 176.094 -0.294 0.000 1.055 427 V CA 1.950 64.078 62.300 -0.288 0.000 1.049 427 V CB -1.090 30.492 31.823 -0.402 0.000 0.662 427 V HN 0.611 nan 8.190 nan 0.000 0.455 428 G N -0.967 107.643 108.800 -0.318 0.000 2.551 428 G HA2 0.240 4.250 3.960 0.083 0.000 0.216 428 G HA3 0.240 4.250 3.960 0.083 0.000 0.216 428 G C 0.728 175.367 174.900 -0.435 0.000 1.137 428 G CA 0.736 45.501 45.100 -0.559 0.000 0.798 428 G HN 0.655 nan 8.290 nan 0.000 0.536 429 A N 0.657 123.234 122.820 -0.404 0.000 3.317 429 A HA 0.623 4.993 4.320 0.083 0.000 0.307 429 A C -1.297 176.204 177.584 -0.138 0.000 1.003 429 A CA -0.783 51.075 52.037 -0.297 0.000 0.882 429 A CB 1.032 19.768 19.000 -0.439 0.000 1.136 429 A HN 0.068 nan 8.150 nan 0.000 0.488 430 P HA -0.198 nan 4.420 nan 0.000 0.220 430 P C 1.195 178.490 177.300 -0.009 0.000 1.148 430 P CA 1.363 64.445 63.100 -0.031 0.000 0.803 430 P CB 0.267 31.956 31.700 -0.019 0.000 0.782 431 E N 1.019 121.207 120.200 -0.020 0.000 2.204 431 E HA -0.127 4.273 4.350 0.083 0.000 0.194 431 E C 0.798 177.404 176.600 0.009 0.000 0.989 431 E CA 0.619 57.015 56.400 -0.006 0.000 0.824 431 E CB -0.552 29.138 29.700 -0.017 0.000 0.756 431 E HN 0.289 nan 8.360 nan 0.000 0.477 432 R N 0.911 121.422 120.500 0.017 0.000 2.615 432 R HA 0.281 4.671 4.340 0.083 0.000 0.270 432 R C 0.511 176.849 176.300 0.063 0.000 1.081 432 R CA -0.580 55.550 56.100 0.049 0.000 1.154 432 R CB 0.697 31.051 30.300 0.090 0.000 1.063 432 R HN 0.006 nan 8.270 nan 0.000 0.519 433 R N 2.150 122.688 120.500 0.064 0.000 2.248 433 R HA 0.041 4.431 4.340 0.083 0.000 0.337 433 R C -0.886 175.461 176.300 0.079 0.000 1.085 433 R CA -0.158 55.981 56.100 0.065 0.000 0.934 433 R CB 0.153 30.487 30.300 0.057 0.000 1.034 433 R HN 0.467 nan 8.270 nan 0.000 0.465 434 N N 6.249 125.000 118.700 0.085 0.000 2.462 434 N HA 0.216 5.006 4.740 0.083 0.000 0.242 434 N C -0.507 175.041 175.510 0.063 0.000 1.010 434 N CA -0.125 52.978 53.050 0.088 0.000 0.939 434 N CB 1.141 39.705 38.487 0.129 0.000 1.127 434 N HN 0.513 nan 8.380 nan 0.000 0.509 435 I N 1.975 122.576 120.570 0.052 0.000 2.460 435 I HA 0.351 4.571 4.170 0.083 0.000 0.298 435 I C -0.294 175.858 176.117 0.060 0.000 0.989 435 I CA -1.054 60.303 61.300 0.095 0.000 1.173 435 I CB 1.838 39.934 38.000 0.160 0.000 1.338 435 I HN 0.156 nan 8.210 nan 0.000 0.456 436 L N 7.030 128.312 121.223 0.099 0.000 2.376 436 L HA 0.527 4.917 4.340 0.083 0.000 0.275 436 L C -1.079 175.878 176.870 0.146 0.000 0.987 436 L CA -0.248 54.634 54.840 0.069 0.000 0.828 436 L CB 1.496 43.580 42.059 0.042 0.000 1.249 436 L HN 0.522 nan 8.230 nan 0.000 0.409 437 M N 6.248 125.919 119.600 0.119 0.000 2.047 437 M HA 0.520 5.050 4.480 0.083 0.000 0.342 437 M C -1.077 175.285 176.300 0.103 0.000 1.058 437 M CA -0.530 54.848 55.300 0.130 0.000 0.991 437 M CB 1.609 34.260 32.600 0.085 0.000 1.474 437 M HN 0.479 nan 8.290 nan 0.000 0.419 438 V N 2.983 122.946 119.914 0.080 0.000 2.760 438 V HA 0.858 5.028 4.120 0.083 0.000 0.309 438 V C -0.041 176.053 176.094 0.001 0.000 1.077 438 V CA -0.320 62.026 62.300 0.076 0.000 0.910 438 V CB 2.217 34.127 31.823 0.144 0.000 1.008 438 V HN 0.886 nan 8.190 nan 0.000 0.424 439 G N 3.346 112.151 108.800 0.009 0.000 2.537 439 G HA2 0.317 4.327 3.960 0.083 0.000 0.273 439 G HA3 0.317 4.327 3.960 0.083 0.000 0.273 439 G C 0.625 175.469 174.900 -0.093 0.000 1.189 439 G CA 0.405 45.475 45.100 -0.050 0.000 0.881 439 G HN 0.929 nan 8.290 nan 0.000 0.535 440 D N 0.249 120.515 120.400 -0.223 0.000 2.104 440 D HA -0.126 4.564 4.640 0.083 0.000 0.194 440 D C 2.265 178.529 176.300 -0.060 0.000 0.994 440 D CA 1.571 55.369 54.000 -0.337 0.000 0.830 440 D CB -1.112 39.423 40.800 -0.442 0.000 0.959 440 D HN 0.486 nan 8.370 nan 0.000 0.452 441 G N 0.246 109.060 108.800 0.024 0.000 2.491 441 G HA2 -0.299 3.711 3.960 0.083 0.000 0.218 441 G HA3 -0.299 3.711 3.960 0.083 0.000 0.218 441 G C 1.911 176.972 174.900 0.269 0.000 1.180 441 G CA 1.523 46.755 45.100 0.221 0.000 0.774 441 G HN 0.384 nan 8.290 nan 0.000 0.562 442 S N 0.219 116.035 115.700 0.193 0.000 2.368 442 S HA -0.091 4.429 4.470 0.083 0.000 0.225 442 S C 1.905 176.618 174.600 0.188 0.000 1.030 442 S CA 1.094 59.390 58.200 0.160 0.000 0.999 442 S CB -0.396 62.881 63.200 0.129 0.000 0.844 442 S HN 0.380 nan 8.310 nan 0.000 0.459 443 F N 2.438 122.405 119.950 0.029 0.000 2.154 443 F HA -0.178 4.400 4.527 0.085 0.000 0.301 443 F C 2.260 178.122 175.800 0.104 0.000 1.087 443 F CA 1.510 59.543 58.000 0.054 0.000 1.274 443 F CB -0.392 38.602 39.000 -0.011 0.000 1.009 443 F HN 0.218 nan 8.300 nan 0.000 0.485 444 Q N -0.376 119.449 119.800 0.041 0.000 2.437 444 Q HA -0.119 4.271 4.340 0.083 0.000 0.210 444 Q C 1.884 177.957 176.000 0.121 0.000 0.972 444 Q CA 0.844 56.608 55.803 -0.064 0.000 0.903 444 Q CB -0.110 28.448 28.738 -0.300 0.000 0.967 444 Q HN 0.421 nan 8.270 nan 0.000 0.486 445 L N -0.673 120.618 121.223 0.114 0.000 2.270 445 L HA -0.044 4.346 4.340 0.083 0.000 0.210 445 L C 1.760 178.718 176.870 0.148 0.000 1.104 445 L CA 1.433 56.374 54.840 0.168 0.000 0.804 445 L CB 0.229 42.418 42.059 0.216 0.000 0.937 445 L HN 0.207 nan 8.230 nan 0.000 0.450 446 T N -5.972 108.616 114.554 0.057 0.000 3.403 446 T HA 0.345 4.745 4.350 0.083 0.000 0.308 446 T C 1.360 175.985 174.700 -0.124 0.000 0.952 446 T CA 0.233 62.347 62.100 0.023 0.000 0.970 446 T CB 0.059 68.974 68.868 0.077 0.000 1.189 446 T HN 0.018 nan 8.240 nan 0.000 0.528 447 A N 2.500 125.162 122.820 -0.262 0.000 2.024 447 A HA -0.155 4.215 4.320 0.083 0.000 0.220 447 A C 2.476 180.005 177.584 -0.091 0.000 1.164 447 A CA 1.604 53.315 52.037 -0.544 0.000 0.643 447 A CB -0.546 18.063 19.000 -0.652 0.000 0.806 447 A HN 0.708 nan 8.150 nan 0.000 0.451 448 Q N -0.349 119.425 119.800 -0.044 0.000 2.226 448 Q HA -0.209 4.181 4.340 0.083 0.000 0.204 448 Q C 1.278 177.022 176.000 -0.426 0.000 0.975 448 Q CA 1.742 57.418 55.803 -0.212 0.000 0.866 448 Q CB -0.469 28.203 28.738 -0.109 0.000 0.915 448 Q HN 0.565 nan 8.270 nan 0.000 0.440 449 E N 0.927 120.962 120.200 -0.276 0.000 2.409 449 E HA -0.032 4.368 4.350 0.083 0.000 0.198 449 E C 1.838 178.196 176.600 -0.404 0.000 1.024 449 E CA 0.333 56.522 56.400 -0.352 0.000 0.861 449 E CB -0.078 29.485 29.700 -0.229 0.000 0.788 449 E HN 0.217 nan 8.360 nan 0.000 0.521 450 V N 0.214 119.979 119.914 -0.248 0.000 2.594 450 V HA -0.271 3.899 4.120 0.083 0.000 0.253 450 V C 2.181 178.127 176.094 -0.247 0.000 1.069 450 V CA 1.570 63.823 62.300 -0.078 0.000 1.082 450 V CB -0.723 31.284 31.823 0.306 0.000 0.680 450 V HN 0.385 nan 8.190 nan 0.000 0.469 451 A N -0.627 121.771 122.820 -0.704 0.000 1.972 451 A HA -0.223 4.147 4.320 0.083 0.000 0.219 451 A C 2.182 179.563 177.584 -0.337 0.000 1.169 451 A CA 1.441 53.107 52.037 -0.619 0.000 0.635 451 A CB -0.308 18.164 19.000 -0.880 0.000 0.810 451 A HN 0.539 nan 8.150 nan 0.000 0.446 452 Q N -0.655 118.864 119.800 -0.469 0.000 2.172 452 Q HA -0.011 4.379 4.340 0.083 0.000 0.200 452 Q C 2.098 177.929 176.000 -0.281 0.000 0.964 452 Q CA 1.264 56.761 55.803 -0.509 0.000 0.855 452 Q CB -0.507 27.549 28.738 -1.137 0.000 0.918 452 Q HN 0.792 nan 8.270 nan 0.000 0.444 453 M N -0.084 119.384 119.600 -0.219 0.000 2.117 453 M HA -0.152 4.378 4.480 0.083 0.000 0.262 453 M C 2.242 178.602 176.300 0.101 0.000 1.065 453 M CA 1.185 56.559 55.300 0.123 0.000 1.114 453 M CB -0.423 32.260 32.600 0.139 0.000 1.361 453 M HN -0.035 nan 8.290 nan 0.000 0.408 454 V N 0.255 120.196 119.914 0.046 0.000 2.261 454 V HA -0.285 3.885 4.120 0.083 0.000 0.246 454 V C 2.428 178.560 176.094 0.064 0.000 1.047 454 V CA 2.105 64.447 62.300 0.070 0.000 1.015 454 V CB -0.883 30.990 31.823 0.084 0.000 0.642 454 V HN 0.482 nan 8.190 nan 0.000 0.446 455 R N -0.171 120.350 120.500 0.035 0.000 2.103 455 R HA -0.168 4.222 4.340 0.083 0.000 0.242 455 R C 1.777 178.128 176.300 0.085 0.000 1.142 455 R CA 1.635 57.765 56.100 0.049 0.000 0.960 455 R CB -0.116 30.198 30.300 0.024 0.000 0.858 455 R HN 0.349 nan 8.270 nan 0.000 0.439 456 L N 0.792 122.089 121.223 0.125 0.000 2.628 456 L HA 0.148 4.538 4.340 0.083 0.000 0.229 456 L C -0.005 176.934 176.870 0.115 0.000 1.137 456 L CA 0.509 55.432 54.840 0.138 0.000 0.909 456 L CB -0.169 42.015 42.059 0.208 0.000 1.137 456 L HN 0.126 nan 8.230 nan 0.000 0.470 457 K N 0.004 120.467 120.400 0.104 0.000 3.125 457 K HA -0.162 4.208 4.320 0.083 0.000 0.268 457 K C -0.394 176.259 176.600 0.089 0.000 1.078 457 K CA 0.519 56.857 56.287 0.085 0.000 0.775 457 K CB -2.169 30.371 32.500 0.067 0.000 1.253 457 K HN 0.220 nan 8.250 nan 0.000 0.486 458 L N 1.159 122.452 121.223 0.116 0.000 2.260 458 L HA 0.267 4.657 4.340 0.083 0.000 0.289 458 L C -1.365 175.563 176.870 0.096 0.000 1.057 458 L CA -1.902 53.005 54.840 0.112 0.000 0.811 458 L CB 0.567 42.724 42.059 0.163 0.000 1.184 458 L HN -0.073 nan 8.230 nan 0.000 0.429 459 P HA 0.050 nan 4.420 nan 0.000 0.228 459 P C -0.049 177.283 177.300 0.053 0.000 1.748 459 P CA -0.064 63.069 63.100 0.056 0.000 0.909 459 P CB -0.062 31.665 31.700 0.045 0.000 1.882 460 V N 2.358 122.313 119.914 0.068 0.000 2.521 460 V HA 0.061 4.231 4.120 0.083 0.000 0.286 460 V C 1.139 177.242 176.094 0.015 0.000 1.034 460 V CA -0.024 62.312 62.300 0.060 0.000 1.045 460 V CB 0.507 32.385 31.823 0.092 0.000 0.974 460 V HN 0.207 nan 8.190 nan 0.000 0.480 461 I N 6.366 126.927 120.570 -0.015 0.000 2.304 461 I HA 0.387 4.607 4.170 0.083 0.000 0.291 461 I C -0.190 175.810 176.117 -0.194 0.000 1.018 461 I CA -0.091 61.132 61.300 -0.128 0.000 1.260 461 I CB 0.818 38.743 38.000 -0.126 0.000 1.390 461 I HN 0.436 nan 8.210 nan 0.000 0.475 462 I N 6.576 126.988 120.570 -0.264 0.000 2.330 462 I HA 0.253 4.473 4.170 0.083 0.000 0.289 462 I C -0.691 175.205 176.117 -0.368 0.000 1.001 462 I CA -0.442 60.740 61.300 -0.196 0.000 1.193 462 I CB 0.862 38.814 38.000 -0.080 0.000 1.345 462 I HN 0.380 nan 8.210 nan 0.000 0.461 463 F N 6.751 126.669 119.950 -0.053 0.000 2.377 463 F HA 0.230 4.806 4.527 0.083 0.000 0.360 463 F C 0.263 175.979 175.800 -0.140 0.000 1.147 463 F CA -0.411 57.541 58.000 -0.079 0.000 1.170 463 F CB 0.546 39.519 39.000 -0.046 0.000 1.339 463 F HN 0.316 nan 8.300 nan 0.000 0.552 464 L N 5.843 126.988 121.223 -0.130 0.000 2.315 464 L HA 0.319 4.709 4.340 0.083 0.000 0.283 464 L C -0.511 176.192 176.870 -0.278 0.000 1.089 464 L CA -0.220 54.430 54.840 -0.316 0.000 0.833 464 L CB 0.382 42.090 42.059 -0.585 0.000 1.170 464 L HN 0.335 nan 8.230 nan 0.000 0.442 465 I N 5.604 126.039 120.570 -0.225 0.000 2.269 465 I HA 0.115 4.335 4.170 0.083 0.000 0.293 465 I C 0.496 176.456 176.117 -0.262 0.000 1.106 465 I CA -0.218 60.976 61.300 -0.177 0.000 1.248 465 I CB -0.056 37.898 38.000 -0.076 0.000 1.444 465 I HN 0.523 nan 8.210 nan 0.000 0.497 466 N N 6.058 124.543 118.700 -0.359 0.000 2.663 466 N HA 0.045 4.835 4.740 0.083 0.000 0.250 466 N C 0.520 175.931 175.510 -0.165 0.000 1.129 466 N CA -0.086 52.735 53.050 -0.381 0.000 0.995 466 N CB 0.132 38.213 38.487 -0.676 0.000 1.324 466 N HN 0.434 nan 8.380 nan 0.000 0.512 467 N N 2.488 121.150 118.700 -0.063 0.000 2.238 467 N HA -0.005 4.785 4.740 0.083 0.000 0.222 467 N C -0.527 175.057 175.510 0.123 0.000 1.133 467 N CA -0.566 52.504 53.050 0.032 0.000 0.854 467 N CB -0.481 38.015 38.487 0.014 0.000 1.041 467 N HN 0.277 nan 8.380 nan 0.000 0.510 468 Y N 0.499 120.759 120.300 -0.068 0.000 3.057 468 Y HA 0.024 4.624 4.550 0.084 0.000 0.192 468 Y C 0.418 176.259 175.900 -0.098 0.000 1.448 468 Y CA 0.771 58.839 58.100 -0.052 0.000 1.065 468 Y CB -1.314 37.145 38.460 -0.002 0.000 1.369 468 Y HN 0.723 nan 8.280 nan 0.000 0.460 469 G N 0.622 109.317 108.800 -0.174 0.000 2.347 469 G HA2 0.148 4.158 3.960 0.083 0.000 0.341 469 G HA3 0.148 4.158 3.960 0.083 0.000 0.341 469 G C -1.441 173.332 174.900 -0.212 0.000 1.287 469 G CA -0.661 44.221 45.100 -0.362 0.000 0.984 469 G HN 0.318 nan 8.290 nan 0.000 0.526 470 Y N 1.725 121.996 120.300 -0.047 0.000 2.632 470 Y HA 0.432 5.033 4.550 0.085 0.000 0.336 470 Y C 2.150 178.043 175.900 -0.011 0.000 1.237 470 Y CA 0.140 58.228 58.100 -0.020 0.000 1.595 470 Y CB 0.281 38.745 38.460 0.007 0.000 1.508 470 Y HN 0.499 nan 8.280 nan 0.000 0.480 471 T N 2.161 116.783 114.554 0.112 0.000 2.788 471 T HA -0.197 4.203 4.350 0.083 0.000 0.268 471 T C 2.162 176.907 174.700 0.075 0.000 1.044 471 T CA 1.350 63.489 62.100 0.064 0.000 1.139 471 T CB -0.149 68.740 68.868 0.035 0.000 0.867 471 T HN 0.734 nan 8.240 nan 0.000 0.454 472 I N 0.909 121.530 120.570 0.085 0.000 2.208 472 I HA -0.231 3.989 4.170 0.083 0.000 0.245 472 I C 1.820 178.008 176.117 0.118 0.000 1.097 472 I CA 1.775 63.134 61.300 0.097 0.000 1.363 472 I CB -0.074 37.963 38.000 0.061 0.000 1.051 472 I HN 0.096 nan 8.210 nan 0.000 0.413 473 D N 0.096 120.569 120.400 0.121 0.000 2.178 473 D HA -0.124 4.566 4.640 0.083 0.000 0.202 473 D C 2.296 178.681 176.300 0.142 0.000 0.974 473 D CA 0.954 55.038 54.000 0.141 0.000 0.841 473 D CB -0.107 40.795 40.800 0.169 0.000 0.953 473 D HN 0.230 nan 8.370 nan 0.000 0.478 474 V N 0.738 120.718 119.914 0.110 0.000 2.392 474 V HA -0.222 3.948 4.120 0.083 0.000 0.249 474 V C 1.934 178.047 176.094 0.031 0.000 1.059 474 V CA 1.206 63.537 62.300 0.052 0.000 1.051 474 V CB -0.245 31.591 31.823 0.021 0.000 0.658 474 V HN 0.281 nan 8.190 nan 0.000 0.455 475 M N -1.705 117.920 119.600 0.041 0.000 2.495 475 M HA 0.235 4.765 4.480 0.083 0.000 0.237 475 M C 1.565 177.883 176.300 0.030 0.000 1.131 475 M CA 0.893 56.205 55.300 0.020 0.000 1.032 475 M CB -0.293 32.310 32.600 0.005 0.000 1.513 475 M HN 0.309 nan 8.290 nan 0.000 0.488 476 I N -1.480 119.128 120.570 0.063 0.000 2.726 476 I HA -0.024 4.196 4.170 0.083 0.000 0.243 476 I C 0.371 176.566 176.117 0.131 0.000 1.082 476 I CA 0.464 61.800 61.300 0.060 0.000 1.447 476 I CB 0.363 38.402 38.000 0.066 0.000 1.250 476 I HN 0.237 nan 8.210 nan 0.000 0.453 477 H N 0.310 119.414 119.070 0.056 0.000 3.240 477 H HA 0.253 4.859 4.556 0.084 0.000 0.329 477 H C -1.478 173.941 175.328 0.153 0.000 1.024 477 H CA -0.720 55.378 56.048 0.083 0.000 1.487 477 H CB 0.949 30.759 29.762 0.080 0.000 1.909 477 H HN -0.047 nan 8.280 nan 0.000 0.465 478 D N 2.830 123.098 120.400 -0.221 0.000 2.264 478 D HA 0.619 5.309 4.640 0.083 0.000 0.249 478 D C 0.228 176.381 176.300 -0.244 0.000 1.070 478 D CA 0.827 54.745 54.000 -0.137 0.000 0.912 478 D CB 1.473 42.183 40.800 -0.149 0.000 1.193 478 D HN 0.843 nan 8.370 nan 0.000 0.427 479 G N 1.431 109.956 108.800 -0.459 0.000 2.506 479 G HA2 0.262 4.272 3.960 0.083 0.000 0.292 479 G HA3 0.262 4.272 3.960 0.083 0.000 0.292 479 G C -2.356 172.005 174.900 -0.898 0.000 1.425 479 G CA -0.795 43.751 45.100 -0.924 0.000 0.788 479 G HN 0.284 nan 8.290 nan 0.000 0.490 480 P HA -0.089 nan 4.420 nan 0.000 0.222 480 P C 1.163 178.304 177.300 -0.266 0.000 1.147 480 P CA 1.154 64.040 63.100 -0.355 0.000 0.790 480 P CB -0.158 31.430 31.700 -0.187 0.000 0.780 481 Y N -0.929 119.394 120.300 0.038 0.000 2.639 481 Y HA 0.106 4.707 4.550 0.085 0.000 0.297 481 Y C 1.522 177.500 175.900 0.131 0.000 1.151 481 Y CA 0.003 58.149 58.100 0.077 0.000 1.335 481 Y CB -2.025 36.490 38.460 0.092 0.000 0.994 481 Y HN -0.100 nan 8.280 nan 0.000 0.548 482 N N 0.259 119.022 118.700 0.105 0.000 2.336 482 N HA -0.018 4.772 4.740 0.083 0.000 0.189 482 N C -0.680 174.712 175.510 -0.196 0.000 1.113 482 N CA 0.164 53.306 53.050 0.154 0.000 0.858 482 N CB -0.137 38.425 38.487 0.125 0.000 0.970 482 N HN 0.342 nan 8.380 nan 0.000 0.471 483 N N 1.270 119.832 118.700 -0.229 0.000 2.479 483 N HA 0.300 5.090 4.740 0.083 0.000 0.285 483 N C 0.256 175.544 175.510 -0.371 0.000 1.075 483 N CA -0.278 52.558 53.050 -0.358 0.000 0.967 483 N CB 1.764 40.079 38.487 -0.286 0.000 1.137 483 N HN 0.197 nan 8.380 nan 0.000 0.472 484 I N -2.406 117.886 120.570 -0.463 0.000 3.067 484 I HA 0.615 4.835 4.170 0.083 0.000 0.312 484 I C -0.136 175.914 176.117 -0.112 0.000 1.073 484 I CA -1.240 59.885 61.300 -0.292 0.000 1.016 484 I CB 1.805 39.591 38.000 -0.358 0.000 1.227 484 I HN 0.057 nan 8.210 nan 0.000 0.456 485 K N 2.967 123.383 120.400 0.028 0.000 2.312 485 K HA 0.231 4.601 4.320 0.083 0.000 0.287 485 K C -0.556 176.172 176.600 0.212 0.000 1.062 485 K CA 0.094 56.486 56.287 0.175 0.000 0.934 485 K CB 0.439 33.076 32.500 0.229 0.000 1.027 485 K HN 0.702 nan 8.250 nan 0.000 0.478 486 N N 3.354 122.259 118.700 0.343 0.000 2.508 486 N HA 0.224 5.014 4.740 0.083 0.000 0.264 486 N C -1.223 174.433 175.510 0.244 0.000 1.216 486 N CA -0.119 53.087 53.050 0.260 0.000 0.943 486 N CB 0.384 38.962 38.487 0.152 0.000 1.113 486 N HN 0.351 nan 8.380 nan 0.000 0.447 487 W N 0.539 121.621 121.300 -0.364 0.000 2.719 487 W HA 0.240 4.949 4.660 0.082 0.000 0.352 487 W C -0.220 175.991 176.519 -0.513 0.000 1.085 487 W CA -0.932 56.066 57.345 -0.579 0.000 1.187 487 W CB 0.276 29.178 29.460 -0.931 0.000 1.417 487 W HN 0.466 nan 8.180 nan 0.000 0.557 488 D N 1.010 121.385 120.400 -0.042 0.000 2.545 488 D HA 0.007 4.697 4.640 0.083 0.000 0.227 488 D C 0.773 177.088 176.300 0.024 0.000 1.150 488 D CA 0.106 54.121 54.000 0.025 0.000 1.046 488 D CB -0.307 40.503 40.800 0.016 0.000 1.098 488 D HN 0.200 nan 8.370 nan 0.000 0.502 489 Y N 1.961 122.355 120.300 0.157 0.000 2.165 489 Y HA -0.214 4.386 4.550 0.083 0.000 0.286 489 Y C 2.560 178.474 175.900 0.024 0.000 1.155 489 Y CA 1.356 59.523 58.100 0.112 0.000 1.164 489 Y CB -0.594 37.826 38.460 -0.067 0.000 0.978 489 Y HN 0.457 nan 8.280 nan 0.000 0.513 490 A N 0.420 123.342 122.820 0.170 0.000 1.892 490 A HA -0.197 4.173 4.320 0.083 0.000 0.218 490 A C 2.581 180.193 177.584 0.046 0.000 1.188 490 A CA 2.007 54.097 52.037 0.089 0.000 0.631 490 A CB -1.590 17.473 19.000 0.105 0.000 0.822 490 A HN 0.496 nan 8.150 nan 0.000 0.447 491 G N -0.726 108.093 108.800 0.032 0.000 2.470 491 G HA2 -0.076 3.934 3.960 0.083 0.000 0.220 491 G HA3 -0.076 3.934 3.960 0.083 0.000 0.220 491 G C 1.360 176.209 174.900 -0.085 0.000 1.121 491 G CA 1.010 46.097 45.100 -0.020 0.000 0.766 491 G HN 0.482 nan 8.290 nan 0.000 0.553 492 L N 0.360 121.520 121.223 -0.105 0.000 2.191 492 L HA 0.020 4.410 4.340 0.083 0.000 0.212 492 L C 2.542 179.178 176.870 -0.390 0.000 1.103 492 L CA 1.327 55.986 54.840 -0.301 0.000 0.769 492 L CB -0.275 41.659 42.059 -0.208 0.000 0.908 492 L HN 0.091 nan 8.230 nan 0.000 0.438 493 M N -1.024 118.502 119.600 -0.124 0.000 2.117 493 M HA -0.135 4.395 4.480 0.083 0.000 0.262 493 M C 2.081 178.386 176.300 0.008 0.000 1.065 493 M CA 1.343 56.641 55.300 -0.003 0.000 1.114 493 M CB -1.217 31.414 32.600 0.053 0.000 1.361 493 M HN 0.234 nan 8.290 nan 0.000 0.408 494 E N 0.021 120.205 120.200 -0.027 0.000 2.152 494 E HA -0.056 4.344 4.350 0.083 0.000 0.192 494 E C 2.384 178.978 176.600 -0.010 0.000 0.983 494 E CA 0.760 57.158 56.400 -0.004 0.000 0.818 494 E CB -0.397 29.296 29.700 -0.012 0.000 0.758 494 E HN 0.294 nan 8.360 nan 0.000 0.467 495 V N 1.050 120.910 119.914 -0.090 0.000 2.295 495 V HA -0.233 3.937 4.120 0.083 0.000 0.246 495 V C 2.086 178.227 176.094 0.079 0.000 1.049 495 V CA 1.522 63.772 62.300 -0.085 0.000 1.024 495 V CB -0.541 31.135 31.823 -0.245 0.000 0.648 495 V HN 0.127 nan 8.190 nan 0.000 0.447 496 F N 0.734 120.701 119.950 0.028 0.000 2.234 496 F HA -0.045 4.532 4.527 0.084 0.000 0.299 496 F C 2.293 178.111 175.800 0.030 0.000 1.087 496 F CA 0.660 58.677 58.000 0.028 0.000 1.340 496 F CB -1.250 37.773 39.000 0.040 0.000 1.031 496 F HN 0.245 nan 8.300 nan 0.000 0.500 497 N N 0.251 119.076 118.700 0.209 0.000 2.120 497 N HA -0.088 4.702 4.740 0.083 0.000 0.188 497 N C 1.947 177.521 175.510 0.107 0.000 1.024 497 N CA 1.421 54.550 53.050 0.130 0.000 0.852 497 N CB -0.750 37.790 38.487 0.089 0.000 1.003 497 N HN 0.303 nan 8.380 nan 0.000 0.424 498 G N 0.884 109.743 108.800 0.098 0.000 2.203 498 G HA2 -0.304 3.706 3.960 0.083 0.000 0.263 498 G HA3 -0.304 3.706 3.960 0.083 0.000 0.263 498 G C -0.290 174.643 174.900 0.056 0.000 1.012 498 G CA 0.051 45.200 45.100 0.081 0.000 0.749 498 G HN 0.298 nan 8.290 nan 0.000 0.512 499 N N 0.637 119.364 118.700 0.046 0.000 2.411 499 N HA 0.384 5.174 4.740 0.083 0.000 0.265 499 N C 1.385 176.902 175.510 0.012 0.000 1.266 499 N CA 1.692 54.761 53.050 0.031 0.000 0.889 499 N CB 0.779 39.283 38.487 0.028 0.000 1.069 499 N HN 1.368 nan 8.380 nan 0.000 0.476 500 G N 0.333 109.135 108.800 0.003 0.000 2.179 500 G HA2 -0.168 3.842 3.960 0.083 0.000 0.220 500 G HA3 -0.168 3.842 3.960 0.083 0.000 0.220 500 G C 0.555 175.427 174.900 -0.047 0.000 0.990 500 G CA 0.129 45.218 45.100 -0.019 0.000 0.646 500 G HN 0.846 nan 8.290 nan 0.000 0.517 501 G N -0.815 107.962 108.800 -0.039 0.000 3.410 501 G HA2 0.544 4.554 3.960 0.083 0.000 0.189 501 G HA3 0.544 4.554 3.960 0.083 0.000 0.189 501 G C 0.756 175.580 174.900 -0.127 0.000 1.404 501 G CA 0.423 45.461 45.100 -0.104 0.000 0.898 501 G HN 0.094 nan 8.290 nan 0.000 0.650 502 Y N 1.513 121.822 120.300 0.014 0.000 2.196 502 Y HA 0.092 4.693 4.550 0.084 0.000 0.265 502 Y C 2.077 177.986 175.900 0.016 0.000 1.076 502 Y CA 1.577 59.685 58.100 0.012 0.000 1.070 502 Y CB -0.396 38.070 38.460 0.011 0.000 1.009 502 Y HN 0.503 nan 8.280 nan 0.000 0.473 503 D N -1.230 119.298 120.400 0.212 0.000 2.446 503 D HA 0.338 5.028 4.640 0.083 0.000 0.288 503 D C -0.402 175.951 176.300 0.088 0.000 1.195 503 D CA -0.510 53.563 54.000 0.121 0.000 1.095 503 D CB 0.243 41.100 40.800 0.095 0.000 1.153 503 D HN 0.068 nan 8.370 nan 0.000 0.568 504 S N -2.877 112.867 115.700 0.073 0.000 2.632 504 S HA 0.759 5.279 4.470 0.083 0.000 0.289 504 S C -0.895 173.745 174.600 0.066 0.000 1.115 504 S CA -0.290 57.948 58.200 0.062 0.000 0.889 504 S CB 1.287 64.518 63.200 0.052 0.000 1.116 504 S HN 0.910 nan 8.310 nan 0.000 0.486 505 G N 0.145 108.983 108.800 0.064 0.000 2.768 505 G HA2 0.611 4.621 3.960 0.083 0.000 0.297 505 G HA3 0.611 4.621 3.960 0.083 0.000 0.297 505 G C -0.610 174.329 174.900 0.065 0.000 1.430 505 G CA 0.027 45.170 45.100 0.072 0.000 1.030 505 G HN 1.085 nan 8.290 nan 0.000 0.553 506 A N 1.039 123.898 122.820 0.065 0.000 2.637 506 A HA 0.702 5.072 4.320 0.083 0.000 0.293 506 A C 1.130 178.750 177.584 0.061 0.000 1.216 506 A CA 0.399 52.469 52.037 0.056 0.000 0.956 506 A CB -0.143 18.886 19.000 0.049 0.000 1.174 506 A HN 1.455 nan 8.150 nan 0.000 0.525 507 G N 0.144 108.990 108.800 0.077 0.000 2.544 507 G HA2 0.440 4.450 3.960 0.083 0.000 0.242 507 G HA3 0.440 4.450 3.960 0.083 0.000 0.242 507 G C -0.249 174.688 174.900 0.062 0.000 1.247 507 G CA -0.222 44.928 45.100 0.084 0.000 0.840 507 G HN 0.319 nan 8.290 nan 0.000 0.578 508 K N 0.312 120.741 120.400 0.048 0.000 2.397 508 K HA 0.508 4.878 4.320 0.083 0.000 0.253 508 K C -0.357 176.257 176.600 0.023 0.000 0.932 508 K CA -0.666 55.639 56.287 0.030 0.000 0.795 508 K CB 2.481 34.992 32.500 0.017 0.000 1.159 508 K HN 0.594 nan 8.250 nan 0.000 0.424 509 G N 2.841 111.654 108.800 0.022 0.000 2.478 509 G HA2 0.641 4.651 3.960 0.083 0.000 0.317 509 G HA3 0.641 4.651 3.960 0.083 0.000 0.317 509 G C -1.260 173.654 174.900 0.022 0.000 1.259 509 G CA -0.385 44.727 45.100 0.019 0.000 0.933 509 G HN 0.279 nan 8.290 nan 0.000 0.478 510 L N 0.957 122.191 121.223 0.019 0.000 2.371 510 L HA 0.558 4.948 4.340 0.083 0.000 0.262 510 L C 0.022 176.937 176.870 0.075 0.000 1.006 510 L CA -0.711 54.152 54.840 0.037 0.000 0.818 510 L CB 2.611 44.683 42.059 0.021 0.000 1.354 510 L HN 0.408 nan 8.230 nan 0.000 0.415 511 K N 1.217 121.684 120.400 0.112 0.000 2.182 511 K HA 0.862 5.232 4.320 0.083 0.000 0.262 511 K C -1.009 175.698 176.600 0.178 0.000 0.957 511 K CA -0.693 55.721 56.287 0.212 0.000 0.842 511 K CB 1.977 34.618 32.500 0.235 0.000 1.099 511 K HN 0.624 nan 8.250 nan 0.000 0.438 512 A N 2.970 125.943 122.820 0.255 0.000 2.363 512 A HA 0.288 4.658 4.320 0.083 0.000 0.296 512 A C -0.131 177.605 177.584 0.254 0.000 1.237 512 A CA -0.684 51.468 52.037 0.192 0.000 0.773 512 A CB 0.494 19.585 19.000 0.152 0.000 1.153 512 A HN 0.831 nan 8.150 nan 0.000 0.473 513 K N 0.835 121.312 120.400 0.129 0.000 2.373 513 K HA 0.150 4.520 4.320 0.083 0.000 0.200 513 K C 0.436 177.068 176.600 0.053 0.000 1.054 513 K CA 0.889 57.221 56.287 0.075 0.000 1.065 513 K CB 0.843 33.286 32.500 -0.094 0.000 0.886 513 K HN 0.813 nan 8.250 nan 0.000 0.546 514 T N -4.597 109.989 114.554 0.054 0.000 2.812 514 T HA 0.364 4.764 4.350 0.083 0.000 0.294 514 T C 1.152 175.881 174.700 0.048 0.000 1.159 514 T CA -0.482 61.642 62.100 0.040 0.000 1.008 514 T CB 1.614 70.495 68.868 0.021 0.000 1.289 514 T HN -0.026 nan 8.240 nan 0.000 0.514 515 G N 0.165 108.988 108.800 0.037 0.000 2.418 515 G HA2 0.075 4.085 3.960 0.083 0.000 0.217 515 G HA3 0.075 4.085 3.960 0.083 0.000 0.217 515 G C 1.524 176.448 174.900 0.039 0.000 1.158 515 G CA 0.897 46.020 45.100 0.037 0.000 0.771 515 G HN 1.162 nan 8.290 nan 0.000 0.545 516 G N 0.691 109.510 108.800 0.032 0.000 2.440 516 G HA2 -0.163 3.847 3.960 0.083 0.000 0.218 516 G HA3 -0.163 3.847 3.960 0.083 0.000 0.218 516 G C 1.631 176.554 174.900 0.038 0.000 1.154 516 G CA 1.110 46.228 45.100 0.030 0.000 0.767 516 G HN 0.540 nan 8.290 nan 0.000 0.552 517 E N -0.322 119.903 120.200 0.041 0.000 2.150 517 E HA -0.058 4.342 4.350 0.083 0.000 0.193 517 E C 2.354 178.995 176.600 0.068 0.000 0.985 517 E CA 0.488 56.918 56.400 0.049 0.000 0.814 517 E CB -0.112 29.617 29.700 0.048 0.000 0.752 517 E HN 0.361 nan 8.360 nan 0.000 0.466 518 L N 1.135 122.406 121.223 0.080 0.000 2.027 518 L HA -0.051 4.339 4.340 0.083 0.000 0.206 518 L C 2.236 179.170 176.870 0.107 0.000 1.074 518 L CA 2.035 56.940 54.840 0.109 0.000 0.745 518 L CB -0.762 41.361 42.059 0.108 0.000 0.898 518 L HN 0.012 nan 8.230 nan 0.000 0.433 519 A N -0.947 121.921 122.820 0.079 0.000 1.972 519 A HA -0.155 4.215 4.320 0.083 0.000 0.219 519 A C 2.126 179.748 177.584 0.064 0.000 1.169 519 A CA 1.585 53.664 52.037 0.071 0.000 0.635 519 A CB -0.507 18.523 19.000 0.050 0.000 0.810 519 A HN 0.547 nan 8.150 nan 0.000 0.446 520 E N -0.170 120.063 120.200 0.054 0.000 2.107 520 E HA -0.038 4.362 4.350 0.083 0.000 0.191 520 E C 2.317 178.943 176.600 0.042 0.000 0.982 520 E CA 1.149 57.575 56.400 0.043 0.000 0.809 520 E CB -0.552 29.169 29.700 0.035 0.000 0.756 520 E HN 0.567 nan 8.360 nan 0.000 0.459 521 A N 1.044 123.894 122.820 0.050 0.000 1.969 521 A HA -0.087 4.283 4.320 0.083 0.000 0.218 521 A C 2.289 179.889 177.584 0.027 0.000 1.169 521 A CA 0.735 52.792 52.037 0.033 0.000 0.635 521 A CB -0.528 18.493 19.000 0.035 0.000 0.810 521 A HN 0.151 nan 8.150 nan 0.000 0.445 522 I N -0.589 120.023 120.570 0.071 0.000 2.226 522 I HA -0.263 3.957 4.170 0.083 0.000 0.245 522 I C 2.455 178.607 176.117 0.059 0.000 1.100 522 I CA 1.471 62.826 61.300 0.093 0.000 1.374 522 I CB -0.225 37.877 38.000 0.170 0.000 1.057 522 I HN 0.293 nan 8.210 nan 0.000 0.413 523 K N 0.243 120.673 120.400 0.051 0.000 2.057 523 K HA -0.131 4.239 4.320 0.083 0.000 0.207 523 K C 2.063 178.679 176.600 0.027 0.000 1.049 523 K CA 1.161 57.471 56.287 0.038 0.000 0.931 523 K CB -0.165 32.355 32.500 0.034 0.000 0.714 523 K HN 0.133 nan 8.250 nan 0.000 0.440 524 V N 1.349 121.276 119.914 0.021 0.000 2.343 524 V HA -0.277 3.893 4.120 0.083 0.000 0.247 524 V C 2.319 178.416 176.094 0.004 0.000 1.051 524 V CA 2.053 64.360 62.300 0.013 0.000 1.036 524 V CB -0.627 31.201 31.823 0.010 0.000 0.654 524 V HN 0.372 nan 8.190 nan 0.000 0.451 525 A N -0.270 122.545 122.820 -0.008 0.000 1.877 525 A HA -0.169 4.201 4.320 0.083 0.000 0.216 525 A C 2.190 179.774 177.584 0.000 0.000 1.186 525 A CA 1.829 53.850 52.037 -0.027 0.000 0.620 525 A CB -0.546 18.407 19.000 -0.078 0.000 0.822 525 A HN 0.509 nan 8.150 nan 0.000 0.443 526 L N -1.026 120.208 121.223 0.018 0.000 2.131 526 L HA -0.144 4.246 4.340 0.083 0.000 0.210 526 L C 2.730 179.614 176.870 0.023 0.000 1.092 526 L CA 1.012 55.868 54.840 0.028 0.000 0.759 526 L CB -0.318 41.764 42.059 0.037 0.000 0.903 526 L HN 0.429 nan 8.230 nan 0.000 0.435 527 A N -1.071 121.761 122.820 0.020 0.000 2.251 527 A HA -0.006 4.364 4.320 0.083 0.000 0.209 527 A C 0.821 178.416 177.584 0.019 0.000 1.187 527 A CA 0.062 52.111 52.037 0.020 0.000 0.823 527 A CB -0.440 18.572 19.000 0.019 0.000 0.846 527 A HN 0.328 nan 8.150 nan 0.000 0.486 528 N N 0.994 119.704 118.700 0.017 0.000 2.645 528 N HA 0.146 4.936 4.740 0.083 0.000 0.233 528 N C 0.722 176.247 175.510 0.025 0.000 1.058 528 N CA 0.652 53.713 53.050 0.020 0.000 0.942 528 N CB 0.564 39.060 38.487 0.016 0.000 1.210 528 N HN 0.181 nan 8.380 nan 0.000 0.512 529 T N -1.497 113.073 114.554 0.027 0.000 3.105 529 T HA 0.113 4.513 4.350 0.083 0.000 0.253 529 T C 0.673 175.394 174.700 0.035 0.000 1.047 529 T CA -0.157 61.961 62.100 0.030 0.000 0.944 529 T CB 0.160 69.044 68.868 0.027 0.000 1.016 529 T HN 0.210 nan 8.240 nan 0.000 0.544 530 D N 0.702 121.124 120.400 0.037 0.000 2.433 530 D HA 0.385 5.075 4.640 0.083 0.000 0.211 530 D C 0.710 177.041 176.300 0.052 0.000 1.114 530 D CA 0.161 54.186 54.000 0.042 0.000 0.837 530 D CB 0.537 41.359 40.800 0.038 0.000 0.984 530 D HN 0.604 nan 8.370 nan 0.000 0.505 531 G N -0.060 108.772 108.800 0.054 0.000 2.451 531 G HA2 0.355 4.365 3.960 0.083 0.000 0.292 531 G HA3 0.355 4.365 3.960 0.083 0.000 0.292 531 G C -3.093 171.844 174.900 0.062 0.000 1.427 531 G CA -0.990 44.149 45.100 0.066 0.000 0.792 531 G HN -0.175 nan 8.290 nan 0.000 0.498 532 P HA 0.412 nan 4.420 nan 0.000 0.274 532 P C -0.626 176.698 177.300 0.041 0.000 1.246 532 P CA 0.072 63.211 63.100 0.066 0.000 0.795 532 P CB 1.344 33.105 31.700 0.100 0.000 1.006 533 T N 2.473 117.025 114.554 -0.002 0.000 2.906 533 T HA 0.249 4.649 4.350 0.083 0.000 0.302 533 T C -0.557 174.085 174.700 -0.098 0.000 1.002 533 T CA -0.454 61.622 62.100 -0.040 0.000 0.988 533 T CB 0.402 69.230 68.868 -0.066 0.000 0.972 533 T HN 0.238 nan 8.240 nan 0.000 0.447 534 L N 5.782 126.966 121.223 -0.065 0.000 2.260 534 L HA 0.571 4.961 4.340 0.083 0.000 0.289 534 L C -0.724 176.065 176.870 -0.135 0.000 1.057 534 L CA -0.550 54.225 54.840 -0.109 0.000 0.811 534 L CB 0.064 42.096 42.059 -0.046 0.000 1.184 534 L HN 0.679 nan 8.230 nan 0.000 0.429 535 I N 5.136 125.577 120.570 -0.216 0.000 2.337 535 I HA 0.245 4.465 4.170 0.083 0.000 0.285 535 I C 0.370 176.425 176.117 -0.103 0.000 1.041 535 I CA -0.443 60.769 61.300 -0.147 0.000 1.199 535 I CB 1.363 39.237 38.000 -0.210 0.000 1.370 535 I HN 0.601 nan 8.210 nan 0.000 0.470 536 E N 6.138 126.296 120.200 -0.069 0.000 2.070 536 E HA 0.209 4.609 4.350 0.083 0.000 0.282 536 E C -1.064 175.459 176.600 -0.129 0.000 1.104 536 E CA -0.504 55.800 56.400 -0.161 0.000 0.876 536 E CB 0.614 30.256 29.700 -0.097 0.000 1.055 536 E HN 0.614 nan 8.360 nan 0.000 0.401 537 C N 5.891 125.084 119.300 -0.177 0.000 2.285 537 C HA 0.349 4.859 4.460 0.083 0.000 0.335 537 C C -0.384 174.504 174.990 -0.169 0.000 1.267 537 C CA -0.766 58.225 59.018 -0.045 0.000 1.762 537 C CB -0.911 26.842 27.740 0.021 0.000 2.365 537 C HN 0.605 nan 8.230 nan 0.000 0.527 538 F N 5.117 125.070 119.950 0.005 0.000 2.371 538 F HA 0.595 5.173 4.527 0.084 0.000 0.363 538 F C 0.675 176.478 175.800 0.004 0.000 1.122 538 F CA -0.415 57.585 58.000 0.001 0.000 1.129 538 F CB 0.288 39.288 39.000 0.000 0.000 1.173 538 F HN 0.496 nan 8.300 nan 0.000 0.489 539 I N -0.607 120.033 120.570 0.116 0.000 3.239 539 I HA 0.966 5.186 4.170 0.083 0.000 0.314 539 I C 0.130 176.294 176.117 0.079 0.000 1.126 539 I CA -1.368 59.983 61.300 0.084 0.000 0.973 539 I CB 1.795 39.821 38.000 0.044 0.000 1.252 539 I HN 0.492 nan 8.210 nan 0.000 0.463 540 G N 0.832 109.668 108.800 0.060 0.000 2.420 540 G HA2 0.282 4.292 3.960 0.083 0.000 0.284 540 G HA3 0.282 4.292 3.960 0.083 0.000 0.284 540 G C 0.488 175.415 174.900 0.045 0.000 1.177 540 G CA -0.618 44.517 45.100 0.058 0.000 0.841 540 G HN 0.958 nan 8.290 nan 0.000 0.527 541 R N 0.476 121.006 120.500 0.051 0.000 2.117 541 R HA -0.138 4.252 4.340 0.083 0.000 0.243 541 R C 1.500 177.808 176.300 0.014 0.000 1.143 541 R CA 2.082 58.201 56.100 0.031 0.000 0.968 541 R CB -0.036 30.278 30.300 0.024 0.000 0.863 541 R HN 0.545 nan 8.270 nan 0.000 0.444 542 E N 0.321 120.527 120.200 0.011 0.000 2.442 542 E HA -0.037 4.363 4.350 0.083 0.000 0.195 542 E C -0.173 176.425 176.600 -0.003 0.000 1.030 542 E CA 0.540 56.940 56.400 -0.001 0.000 0.869 542 E CB 0.096 29.794 29.700 -0.004 0.000 0.857 542 E HN 0.288 nan 8.360 nan 0.000 0.505 543 D N 1.069 121.472 120.400 0.005 0.000 2.551 543 D HA 0.033 4.723 4.640 0.083 0.000 0.223 543 D C -0.572 175.728 176.300 0.000 0.000 1.144 543 D CA -0.296 53.706 54.000 0.003 0.000 1.025 543 D CB -0.514 40.294 40.800 0.013 0.000 1.085 543 D HN 0.191 nan 8.370 nan 0.000 0.506 544 C N 0.467 119.760 119.300 -0.012 0.000 3.119 544 C HA 0.865 5.375 4.460 0.083 0.000 0.359 544 C C 0.727 175.695 174.990 -0.036 0.000 1.486 544 C CA -0.652 58.356 59.018 -0.017 0.000 1.556 544 C CB 0.737 28.462 27.740 -0.025 0.000 2.063 544 C HN 0.472 nan 8.230 nan 0.000 0.454 545 T N -1.076 113.448 114.554 -0.050 0.000 2.898 545 T HA 0.263 4.663 4.350 0.083 0.000 0.301 545 T C 0.610 175.229 174.700 -0.135 0.000 1.049 545 T CA 0.125 62.181 62.100 -0.073 0.000 1.095 545 T CB 0.443 69.281 68.868 -0.049 0.000 0.976 545 T HN 0.810 nan 8.240 nan 0.000 0.539 546 E N 1.075 121.209 120.200 -0.110 0.000 2.150 546 E HA -0.130 4.270 4.350 0.083 0.000 0.193 546 E C 1.994 178.483 176.600 -0.185 0.000 0.985 546 E CA 1.088 57.417 56.400 -0.117 0.000 0.814 546 E CB -0.055 29.600 29.700 -0.076 0.000 0.752 546 E HN 0.779 nan 8.360 nan 0.000 0.466 547 E N 1.055 121.115 120.200 -0.234 0.000 2.085 547 E HA -0.207 4.193 4.350 0.083 0.000 0.194 547 E C 1.953 178.141 176.600 -0.687 0.000 0.994 547 E CA 0.712 56.897 56.400 -0.358 0.000 0.801 547 E CB -0.195 29.358 29.700 -0.245 0.000 0.743 547 E HN 0.105 nan 8.360 nan 0.000 0.453 548 L N 0.387 121.026 121.223 -0.973 0.000 2.012 548 L HA -0.173 4.217 4.340 0.083 0.000 0.210 548 L C 2.046 178.722 176.870 -0.325 0.000 1.073 548 L CA 1.553 55.819 54.840 -0.957 0.000 0.748 548 L CB -0.488 41.193 42.059 -0.629 0.000 0.891 548 L HN 0.036 nan 8.230 nan 0.000 0.431 549 V N -0.241 119.533 119.914 -0.233 0.000 2.407 549 V HA -0.290 3.880 4.120 0.083 0.000 0.248 549 V C 2.564 178.597 176.094 -0.102 0.000 1.055 549 V CA 2.167 64.394 62.300 -0.123 0.000 1.049 549 V CB -0.844 30.920 31.823 -0.099 0.000 0.662 549 V HN 0.478 nan 8.190 nan 0.000 0.455 550 K N -1.107 119.220 120.400 -0.123 0.000 2.007 550 K HA -0.203 4.167 4.320 0.083 0.000 0.206 550 K C 1.980 178.540 176.600 -0.068 0.000 1.047 550 K CA 1.851 58.085 56.287 -0.088 0.000 0.937 550 K CB -0.375 32.071 32.500 -0.089 0.000 0.718 550 K HN 0.544 nan 8.250 nan 0.000 0.438 551 W N 1.716 122.835 121.300 -0.301 0.000 2.335 551 W HA -0.170 4.539 4.660 0.082 0.000 0.311 551 W C 2.059 178.472 176.519 -0.176 0.000 1.213 551 W CA 2.246 59.427 57.345 -0.272 0.000 1.274 551 W CB -0.786 28.464 29.460 -0.349 0.000 1.148 551 W HN 0.145 nan 8.180 nan 0.000 0.498 552 G N 0.488 109.294 108.800 0.009 0.000 2.469 552 G HA2 -0.337 3.673 3.960 0.083 0.000 0.219 552 G HA3 -0.337 3.673 3.960 0.083 0.000 0.219 552 G C 1.516 176.300 174.900 -0.194 0.000 1.150 552 G CA 1.363 46.389 45.100 -0.123 0.000 0.763 552 G HN 0.322 nan 8.290 nan 0.000 0.561 553 K N -0.281 120.039 120.400 -0.132 0.000 2.026 553 K HA -0.056 4.314 4.320 0.083 0.000 0.208 553 K C 2.785 179.302 176.600 -0.138 0.000 1.048 553 K CA 0.954 57.179 56.287 -0.104 0.000 0.929 553 K CB -0.104 32.354 32.500 -0.071 0.000 0.713 553 K HN 0.024 nan 8.250 nan 0.000 0.439 554 R N 0.558 120.943 120.500 -0.191 0.000 2.092 554 R HA -0.053 4.337 4.340 0.083 0.000 0.231 554 R C 2.275 178.423 176.300 -0.253 0.000 1.119 554 R CA 0.769 56.756 56.100 -0.188 0.000 0.970 554 R CB -0.934 29.257 30.300 -0.183 0.000 0.864 554 R HN 0.082 nan 8.270 nan 0.000 0.440 555 V N 1.243 120.888 119.914 -0.449 0.000 2.358 555 V HA -0.184 3.986 4.120 0.083 0.000 0.246 555 V C 2.502 178.476 176.094 -0.200 0.000 1.047 555 V CA 1.755 63.790 62.300 -0.441 0.000 1.035 555 V CB -0.852 30.459 31.823 -0.853 0.000 0.658 555 V HN 0.294 nan 8.190 nan 0.000 0.452 556 A N 0.097 122.821 122.820 -0.161 0.000 1.908 556 A HA -0.170 4.200 4.320 0.083 0.000 0.218 556 A C 2.431 179.994 177.584 -0.035 0.000 1.181 556 A CA 2.272 54.273 52.037 -0.061 0.000 0.627 556 A CB -0.837 18.155 19.000 -0.014 0.000 0.818 556 A HN 0.573 nan 8.150 nan 0.000 0.445 557 A N -0.201 122.596 122.820 -0.039 0.000 1.877 557 A HA 0.152 4.522 4.320 0.083 0.000 0.216 557 A C 2.537 180.134 177.584 0.021 0.000 1.186 557 A CA 2.220 54.253 52.037 -0.007 0.000 0.620 557 A CB -1.108 17.887 19.000 -0.007 0.000 0.822 557 A HN 1.094 nan 8.150 nan 0.000 0.443 558 A N 0.446 123.283 122.820 0.028 0.000 1.865 558 A HA -0.236 4.134 4.320 0.083 0.000 0.217 558 A C 1.915 179.557 177.584 0.096 0.000 1.191 558 A CA 1.965 54.071 52.037 0.115 0.000 0.623 558 A CB -0.743 18.323 19.000 0.110 0.000 0.826 558 A HN 0.546 nan 8.150 nan 0.000 0.444 559 N N 0.563 119.286 118.700 0.039 0.000 2.149 559 N HA -0.119 4.671 4.740 0.083 0.000 0.188 559 N C 1.729 177.243 175.510 0.007 0.000 1.019 559 N CA 1.833 54.897 53.050 0.023 0.000 0.857 559 N CB -0.434 38.047 38.487 -0.009 0.000 0.997 559 N HN 0.627 nan 8.380 nan 0.000 0.426 560 S N -0.096 115.603 115.700 -0.001 0.000 2.577 560 S HA 0.190 4.710 4.470 0.083 0.000 0.219 560 S C 0.446 175.048 174.600 0.004 0.000 0.962 560 S CA -0.501 57.693 58.200 -0.011 0.000 0.921 560 S CB 0.127 63.314 63.200 -0.022 0.000 0.789 560 S HN 0.092 nan 8.310 nan 0.000 0.497 561 R N 2.392 122.904 120.500 0.021 0.000 2.500 561 R HA 0.051 4.441 4.340 0.083 0.000 0.281 561 R C -0.107 176.196 176.300 0.006 0.000 0.953 561 R CA 0.516 56.628 56.100 0.021 0.000 1.108 561 R CB 0.198 30.518 30.300 0.034 0.000 0.901 561 R HN 0.434 nan 8.270 nan 0.000 0.410 562 K N 3.676 124.077 120.400 0.002 0.000 2.355 562 K HA 0.120 4.490 4.320 0.083 0.000 0.270 562 K C -1.983 174.612 176.600 -0.008 0.000 1.003 562 K CA -1.344 54.941 56.287 -0.004 0.000 0.957 562 K CB 0.033 32.531 32.500 -0.004 0.000 0.939 562 K HN 0.323 nan 8.250 nan 0.000 0.482 563 P HA -0.035 nan 4.420 nan 0.000 0.264 563 P C -0.600 176.690 177.300 -0.016 0.000 1.193 563 P CA -0.103 62.988 63.100 -0.015 0.000 0.763 563 P CB 0.447 32.139 31.700 -0.014 0.000 0.810 564 V N 2.783 122.684 119.914 -0.022 0.000 3.170 564 V HA 0.160 4.330 4.120 0.083 0.000 0.309 564 V C 0.934 177.015 176.094 -0.021 0.000 1.071 564 V CA -0.692 61.594 62.300 -0.023 0.000 1.063 564 V CB 0.874 32.678 31.823 -0.031 0.000 1.123 564 V HN 0.615 nan 8.190 nan 0.000 0.464 565 N N 1.227 119.915 118.700 -0.020 0.000 2.530 565 N HA 0.173 4.963 4.740 0.083 0.000 0.277 565 N C -0.160 175.339 175.510 -0.019 0.000 1.168 565 N CA -0.171 52.869 53.050 -0.018 0.000 0.979 565 N CB 0.573 39.051 38.487 -0.015 0.000 1.141 565 N HN 0.663 nan 8.380 nan 0.000 0.459 566 K N 0.000 120.390 120.400 -0.017 0.000 2.780 566 K HA 0.000 4.370 4.320 0.083 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543