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 1ejj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKPVALIILD GFALRDETYG NAVAQANKPN FDRYWNEYPH TTLKACGEAV DATA SEQUENCE GLPEGQMGNS EVGHLNIGAG RIVYQSLTRI NIAIREGEFD RNETFLAAMN DATA SEQUENCE HVKQHGTSLH LFGLLSDGGV HSHIHHLYAL LRLAAKEGVK RVYIHGFLDG DATA SEQUENCE RDVGPQTAPQ YIKELQEKIK EYGVGEIATL SGRYYSMDRD KRWDRVEKAY DATA SEQUENCE RAMVYGEGPT YRDPLECIED SYKHGIYDEF VLPSVIVRED GRPVATIQDN DATA SEQUENCE DAIIFYNFRP DRAIQISNTF TNEDFREFDR GPKHPKHLFF VCLTHFSETV DATA SEQUENCE AGYVAFKPTN LDNTIGEVLS QHGLRQLRIA ETEKYPHVTF FMSGGREEEF DATA SEQUENCE PGEDRILINS PKVPTYDLKP EMSAYEVTDA LLKEIEADKY DAIILNYANP DATA SEQUENCE DMVGHSGKLE PTIKAVEAVD ECLGKVVDAI LAKGGIAIIT ADHGNADEVL DATA SEQUENCE TPDGKPQTAH TTNPVPVIVT KKGIKLRDGG ILGDLAPTML DLLGLPQPKE DATA SEQUENCE MTGKSLIV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.004 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 4 K N 5.140 125.541 120.400 0.001 0.000 2.183 4 K HA 0.224 4.544 4.320 -0.000 0.000 0.272 4 K C -2.273 174.326 176.600 -0.003 0.000 1.113 4 K CA -1.688 54.597 56.287 -0.002 0.000 0.949 4 K CB 0.560 33.056 32.500 -0.007 0.000 1.365 4 K HN 0.304 nan 8.250 nan 0.000 0.420 5 P HA 0.066 nan 4.420 nan 0.000 0.275 5 P C -0.369 176.920 177.300 -0.017 0.000 1.227 5 P CA -0.386 62.719 63.100 0.008 0.000 0.781 5 P CB 1.085 32.805 31.700 0.033 0.000 0.906 6 V N 2.613 122.514 119.914 -0.022 0.000 2.370 6 V HA 0.569 4.689 4.120 -0.000 0.000 0.283 6 V C 0.409 176.476 176.094 -0.046 0.000 1.023 6 V CA -0.512 61.761 62.300 -0.045 0.000 0.857 6 V CB 0.921 32.716 31.823 -0.047 0.000 0.985 6 V HN 0.789 nan 8.190 nan 0.000 0.443 7 A N 5.330 128.113 122.820 -0.063 0.000 2.343 7 A HA 0.830 5.150 4.320 -0.000 0.000 0.316 7 A C -1.078 176.462 177.584 -0.074 0.000 1.104 7 A CA -0.587 51.412 52.037 -0.064 0.000 0.768 7 A CB 1.351 20.314 19.000 -0.061 0.000 1.213 7 A HN 0.784 nan 8.150 nan 0.000 0.456 8 L N 4.022 125.204 121.223 -0.068 0.000 2.264 8 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 8 L C -0.906 175.923 176.870 -0.068 0.000 1.039 8 L CA -0.135 54.666 54.840 -0.066 0.000 0.829 8 L CB 0.083 42.108 42.059 -0.057 0.000 1.211 8 L HN 0.552 nan 8.230 nan 0.000 0.427 9 I N 6.380 126.912 120.570 -0.063 0.000 2.312 9 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 9 I C -0.436 175.658 176.117 -0.037 0.000 1.008 9 I CA -0.366 60.902 61.300 -0.052 0.000 1.226 9 I CB 1.220 39.214 38.000 -0.011 0.000 1.371 9 I HN 0.493 nan 8.210 nan 0.000 0.468 10 I N 7.446 127.989 120.570 -0.044 0.000 2.307 10 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 10 I C -0.164 175.955 176.117 0.003 0.000 1.021 10 I CA -0.143 61.130 61.300 -0.046 0.000 1.224 10 I CB 0.851 38.809 38.000 -0.070 0.000 1.376 10 I HN 0.353 nan 8.210 nan 0.000 0.470 11 L N 5.982 127.191 121.223 -0.024 0.000 2.302 11 L HA 0.243 4.583 4.340 -0.000 0.000 0.285 11 L C 0.371 177.232 176.870 -0.015 0.000 1.090 11 L CA -0.329 54.510 54.840 -0.003 0.000 0.866 11 L CB -0.125 41.814 42.059 -0.201 0.000 1.244 11 L HN 0.546 nan 8.230 nan 0.000 0.435 12 D N 3.706 124.103 120.400 -0.005 0.000 2.389 12 D HA 0.067 4.707 4.640 -0.000 0.000 0.263 12 D C 1.126 177.328 176.300 -0.165 0.000 1.255 12 D CA 1.212 55.151 54.000 -0.102 0.000 0.914 12 D CB 0.989 41.784 40.800 -0.009 0.000 1.116 12 D HN 0.851 nan 8.370 nan 0.000 0.502 13 G N 3.844 112.392 108.800 -0.420 0.000 2.137 13 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 13 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 13 G C 0.022 174.844 174.900 -0.129 0.000 1.002 13 G CA -0.212 44.697 45.100 -0.318 0.000 0.702 13 G HN 0.497 nan 8.290 nan 0.000 0.515 14 F N 1.811 121.612 119.950 -0.248 0.000 2.293 14 F HA 0.732 5.259 4.527 0.000 0.000 0.370 14 F C 0.341 176.028 175.800 -0.188 0.000 1.090 14 F CA -0.484 57.388 58.000 -0.214 0.000 1.133 14 F CB 0.518 39.385 39.000 -0.222 0.000 1.360 14 F HN 0.451 nan 8.300 nan 0.000 0.489 15 A N 4.558 127.303 122.820 -0.125 0.000 2.344 15 A HA 0.828 5.148 4.320 -0.000 0.000 0.307 15 A C -1.795 175.706 177.584 -0.139 0.000 1.151 15 A CA -0.720 51.289 52.037 -0.047 0.000 0.842 15 A CB 1.063 20.041 19.000 -0.037 0.000 1.350 15 A HN 0.477 nan 8.150 nan 0.000 0.459 16 L N 1.221 122.410 121.223 -0.056 0.000 2.276 16 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 16 L C 0.352 177.180 176.870 -0.069 0.000 1.024 16 L CA 0.247 55.033 54.840 -0.090 0.000 0.826 16 L CB 0.722 42.758 42.059 -0.040 0.000 1.211 16 L HN 0.797 nan 8.230 nan 0.000 0.422 17 R N 1.949 122.389 120.500 -0.100 0.000 2.575 17 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 17 R C -0.029 176.235 176.300 -0.059 0.000 0.983 17 R CA -0.532 55.531 56.100 -0.062 0.000 0.887 17 R CB 1.511 31.774 30.300 -0.061 0.000 1.184 17 R HN 0.528 nan 8.270 nan 0.000 0.445 18 D N 1.749 122.131 120.400 -0.030 0.000 2.092 18 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 18 D C 0.049 176.338 176.300 -0.017 0.000 0.994 18 D CA 1.491 55.478 54.000 -0.021 0.000 0.828 18 D CB 0.097 40.895 40.800 -0.003 0.000 0.963 18 D HN 0.527 nan 8.370 nan 0.000 0.450 19 E N 0.399 120.597 120.200 -0.004 0.000 2.415 19 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 19 E C 0.895 177.502 176.600 0.012 0.000 0.995 19 E CA 0.252 56.662 56.400 0.016 0.000 0.915 19 E CB 0.799 30.519 29.700 0.033 0.000 0.951 19 E HN 0.120 nan 8.360 nan 0.000 0.449 20 T N 1.940 116.508 114.554 0.023 0.000 3.081 20 T HA -0.024 4.326 4.350 -0.000 0.000 0.255 20 T C 0.619 175.326 174.700 0.011 0.000 1.113 20 T CA -0.094 62.003 62.100 -0.005 0.000 1.082 20 T CB -0.352 68.508 68.868 -0.013 0.000 0.939 20 T HN 0.462 nan 8.240 nan 0.000 0.506 21 Y N 2.737 123.012 120.300 -0.042 0.000 2.605 21 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 21 Y C 1.452 177.327 175.900 -0.041 0.000 1.111 21 Y CA 0.382 58.460 58.100 -0.036 0.000 1.422 21 Y CB -0.245 38.198 38.460 -0.027 0.000 1.193 21 Y HN 0.415 nan 8.280 nan 0.000 0.526 22 G N 4.140 112.704 108.800 -0.392 0.000 2.168 22 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 22 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 22 G C 0.136 174.964 174.900 -0.120 0.000 0.977 22 G CA 0.261 45.227 45.100 -0.224 0.000 0.659 22 G HN 0.731 nan 8.290 nan 0.000 0.533 23 N N 0.838 119.467 118.700 -0.118 0.000 2.602 23 N HA 0.566 5.306 4.740 -0.000 0.000 0.238 23 N C 1.425 176.837 175.510 -0.163 0.000 1.084 23 N CA 0.577 53.550 53.050 -0.129 0.000 0.952 23 N CB 0.644 39.063 38.487 -0.113 0.000 1.244 23 N HN 0.430 nan 8.380 nan 0.000 0.512 24 A N 3.154 125.873 122.820 -0.169 0.000 2.067 24 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 24 A C 1.996 179.441 177.584 -0.231 0.000 1.158 24 A CA 0.840 52.775 52.037 -0.170 0.000 0.661 24 A CB -0.122 18.794 19.000 -0.139 0.000 0.801 24 A HN 0.468 nan 8.150 nan 0.000 0.452 25 V N -0.394 119.315 119.914 -0.342 0.000 2.307 25 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 25 V C 3.043 178.909 176.094 -0.379 0.000 1.045 25 V CA 1.965 63.936 62.300 -0.548 0.000 1.024 25 V CB -0.904 30.385 31.823 -0.890 0.000 0.651 25 V HN 0.599 nan 8.190 nan 0.000 0.449 26 A N -1.099 121.550 122.820 -0.285 0.000 1.898 26 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 26 A C 2.078 179.583 177.584 -0.132 0.000 1.181 26 A CA 1.622 53.545 52.037 -0.189 0.000 0.620 26 A CB -0.431 18.479 19.000 -0.150 0.000 0.819 26 A HN 0.629 nan 8.150 nan 0.000 0.442 27 Q N -0.402 119.321 119.800 -0.129 0.000 2.435 27 Q HA 0.221 4.561 4.340 -0.000 0.000 0.207 27 Q C 0.812 176.764 176.000 -0.080 0.000 0.956 27 Q CA 0.231 55.977 55.803 -0.096 0.000 0.917 27 Q CB -0.246 28.431 28.738 -0.102 0.000 0.997 27 Q HN 0.640 nan 8.270 nan 0.000 0.497 28 A N 1.378 124.142 122.820 -0.093 0.000 2.340 28 A HA 0.237 4.557 4.320 -0.000 0.000 0.268 28 A C -0.568 176.998 177.584 -0.031 0.000 1.100 28 A CA -0.461 51.539 52.037 -0.062 0.000 0.803 28 A CB 0.204 19.160 19.000 -0.072 0.000 1.043 28 A HN 0.277 nan 8.150 nan 0.000 0.488 29 N N 1.047 119.741 118.700 -0.010 0.000 2.415 29 N HA 0.294 5.034 4.740 -0.000 0.000 0.246 29 N C -0.913 174.616 175.510 0.032 0.000 1.078 29 N CA -0.105 52.951 53.050 0.009 0.000 0.942 29 N CB 0.635 39.126 38.487 0.008 0.000 1.140 29 N HN 0.507 nan 8.380 nan 0.000 0.501 30 K N 3.122 123.558 120.400 0.060 0.000 2.602 30 K HA 0.185 4.505 4.320 -0.000 0.000 0.201 30 K C -1.884 174.785 176.600 0.115 0.000 1.070 30 K CA -1.581 54.774 56.287 0.113 0.000 1.026 30 K CB 1.294 33.905 32.500 0.184 0.000 1.534 30 K HN 0.328 nan 8.250 nan 0.000 0.560 31 P HA -0.221 nan 4.420 nan 0.000 0.214 31 P C 0.373 177.658 177.300 -0.025 0.000 1.163 31 P CA 1.502 64.613 63.100 0.018 0.000 0.883 31 P CB 0.135 31.835 31.700 -0.000 0.000 0.788 32 N N -0.767 117.914 118.700 -0.031 0.000 2.025 32 N HA -0.190 4.550 4.740 -0.000 0.000 0.194 32 N C 1.750 177.169 175.510 -0.151 0.000 1.044 32 N CA 0.948 53.900 53.050 -0.163 0.000 0.851 32 N CB -0.823 37.668 38.487 0.006 0.000 1.036 32 N HN 0.028 nan 8.380 nan 0.000 0.422 33 F N 2.201 122.162 119.950 0.017 0.000 2.095 33 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 33 F C 1.782 177.674 175.800 0.153 0.000 1.104 33 F CA 1.519 59.601 58.000 0.137 0.000 1.232 33 F CB -0.216 38.826 39.000 0.070 0.000 0.987 33 F HN -0.008 nan 8.300 nan 0.000 0.475 34 D N 0.416 120.909 120.400 0.154 0.000 2.097 34 D HA -0.196 4.443 4.640 -0.000 0.000 0.195 34 D C 2.339 178.664 176.300 0.042 0.000 0.989 34 D CA 1.810 55.868 54.000 0.098 0.000 0.827 34 D CB -0.431 40.443 40.800 0.123 0.000 0.966 34 D HN 0.468 nan 8.370 nan 0.000 0.456 35 R N 0.031 120.492 120.500 -0.065 0.000 2.083 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 35 R C 2.305 178.612 176.300 0.011 0.000 1.137 35 R CA 1.138 57.187 56.100 -0.084 0.000 0.951 35 R CB -1.048 29.125 30.300 -0.212 0.000 0.851 35 R HN 0.217 nan 8.270 nan 0.000 0.434 36 Y N 0.373 120.721 120.300 0.080 0.000 2.207 36 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 36 Y C 2.293 178.266 175.900 0.121 0.000 1.156 36 Y CA 0.411 58.616 58.100 0.176 0.000 1.182 36 Y CB -0.881 37.616 38.460 0.062 0.000 0.979 36 Y HN 0.283 nan 8.280 nan 0.000 0.521 37 W N 1.490 122.739 121.300 -0.084 0.000 2.381 37 W HA -0.211 4.449 4.660 -0.000 0.000 0.301 37 W C 1.269 177.857 176.519 0.116 0.000 1.205 37 W CA 1.878 59.138 57.345 -0.141 0.000 1.285 37 W CB -0.302 28.898 29.460 -0.433 0.000 1.133 37 W HN 0.137 nan 8.180 nan 0.000 0.521 38 N N 0.605 119.431 118.700 0.210 0.000 2.173 38 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 38 N C 1.475 176.985 175.510 -0.001 0.000 1.025 38 N CA 1.754 54.880 53.050 0.126 0.000 0.852 38 N CB -0.806 37.758 38.487 0.128 0.000 0.998 38 N HN 0.384 nan 8.380 nan 0.000 0.427 39 E N -0.783 119.388 120.200 -0.048 0.000 2.358 39 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 39 E C -0.192 176.134 176.600 -0.456 0.000 1.010 39 E CA 0.560 56.807 56.400 -0.255 0.000 0.856 39 E CB 0.142 29.638 29.700 -0.341 0.000 0.795 39 E HN 0.345 nan 8.360 nan 0.000 0.504 40 Y N -0.049 120.243 120.300 -0.013 0.000 2.562 40 Y HA 0.288 4.838 4.550 -0.000 0.000 0.343 40 Y C -2.215 173.585 175.900 -0.167 0.000 1.025 40 Y CA -3.316 54.745 58.100 -0.064 0.000 1.082 40 Y CB 0.995 39.437 38.460 -0.031 0.000 1.264 40 Y HN -0.173 nan 8.280 nan 0.000 0.478 41 P HA 0.059 nan 4.420 nan 0.000 0.268 41 P C -0.926 176.244 177.300 -0.217 0.000 1.204 41 P CA 0.747 63.725 63.100 -0.202 0.000 0.768 41 P CB 0.466 32.096 31.700 -0.115 0.000 0.842 42 H N -0.110 118.763 119.070 -0.329 0.000 2.943 42 H HA 0.823 5.379 4.556 -0.000 0.000 0.323 42 H C -1.148 173.996 175.328 -0.307 0.000 1.296 42 H CA -0.923 54.871 56.048 -0.424 0.000 1.155 42 H CB 1.970 31.115 29.762 -1.029 0.000 1.882 42 H HN 0.492 nan 8.280 nan 0.000 0.553 43 T N -0.220 114.387 114.554 0.089 0.000 2.648 43 T HA 0.334 4.684 4.350 -0.000 0.000 0.300 43 T C -1.423 173.440 174.700 0.273 0.000 1.751 43 T CA 0.052 62.252 62.100 0.165 0.000 0.959 43 T CB 1.036 69.945 68.868 0.069 0.000 1.888 43 T HN 1.144 nan 8.240 nan 0.000 0.480 44 T N 0.517 115.209 114.554 0.231 0.000 2.916 44 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 44 T C -1.054 173.728 174.700 0.136 0.000 1.055 44 T CA -0.785 61.446 62.100 0.219 0.000 1.009 44 T CB 1.187 70.187 68.868 0.220 0.000 1.118 44 T HN 0.586 nan 8.240 nan 0.000 0.497 45 L N 1.050 122.342 121.223 0.114 0.000 2.354 45 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 45 L C -0.033 176.878 176.870 0.067 0.000 1.008 45 L CA -1.328 53.559 54.840 0.077 0.000 0.819 45 L CB 2.298 44.394 42.059 0.061 0.000 1.339 45 L HN 0.623 nan 8.230 nan 0.000 0.420 46 K N 1.422 121.854 120.400 0.055 0.000 2.349 46 K HA 0.428 4.748 4.320 -0.000 0.000 0.288 46 K C 0.052 176.680 176.600 0.046 0.000 1.058 46 K CA -0.146 56.171 56.287 0.050 0.000 0.953 46 K CB 1.269 33.795 32.500 0.043 0.000 0.997 46 K HN 0.712 nan 8.250 nan 0.000 0.477 47 A N 2.672 125.522 122.820 0.050 0.000 2.701 47 A HA 0.232 4.552 4.320 -0.000 0.000 0.297 47 A C -0.151 177.467 177.584 0.056 0.000 1.197 47 A CA -0.490 51.578 52.037 0.052 0.000 0.963 47 A CB -0.354 18.681 19.000 0.059 0.000 1.175 47 A HN 0.848 nan 8.150 nan 0.000 0.531 48 C N -4.614 114.714 119.300 0.047 0.000 3.320 48 C HA 0.901 5.361 4.460 -0.000 0.000 0.335 48 C C 1.049 176.060 174.990 0.035 0.000 1.430 48 C CA -0.151 58.892 59.018 0.042 0.000 1.271 48 C CB 0.880 28.648 27.740 0.047 0.000 1.609 48 C HN 2.197 nan 8.230 nan 0.000 0.457 49 G N 1.003 109.821 108.800 0.029 0.000 2.575 49 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 49 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 49 G C 0.392 175.308 174.900 0.026 0.000 1.264 49 G CA 0.758 45.873 45.100 0.025 0.000 0.935 49 G HN 1.165 nan 8.290 nan 0.000 0.568 50 E N 0.495 120.713 120.200 0.030 0.000 2.333 50 E HA 0.009 4.358 4.350 -0.000 0.000 0.198 50 E C 2.772 179.396 176.600 0.041 0.000 1.007 50 E CA 1.066 57.490 56.400 0.039 0.000 0.845 50 E CB -0.245 29.479 29.700 0.040 0.000 0.766 50 E HN 0.814 nan 8.360 nan 0.000 0.507 51 A N 1.353 124.194 122.820 0.036 0.000 2.125 51 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 51 A C 2.017 179.623 177.584 0.036 0.000 1.156 51 A CA 1.315 53.373 52.037 0.036 0.000 0.671 51 A CB -0.157 18.864 19.000 0.035 0.000 0.794 51 A HN 0.222 nan 8.150 nan 0.000 0.459 52 V N -5.850 114.085 119.914 0.036 0.000 3.017 52 V HA 0.625 4.745 4.120 -0.000 0.000 0.354 52 V C 0.825 176.938 176.094 0.031 0.000 1.389 52 V CA 0.245 62.565 62.300 0.034 0.000 1.163 52 V CB -0.687 31.154 31.823 0.029 0.000 1.178 52 V HN 1.397 nan 8.190 nan 0.000 0.547 53 G N 0.993 109.821 108.800 0.047 0.000 2.136 53 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 53 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 53 G C -0.225 174.663 174.900 -0.021 0.000 0.989 53 G CA 0.647 45.781 45.100 0.056 0.000 0.682 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 L N -0.126 121.088 121.223 -0.015 0.000 2.313 54 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 54 L C -1.968 174.890 176.870 -0.020 0.000 1.010 54 L CA -2.804 52.008 54.840 -0.046 0.000 0.814 54 L CB 1.682 43.724 42.059 -0.028 0.000 1.304 54 L HN -0.172 nan 8.230 nan 0.000 0.441 55 P HA 0.007 nan 4.420 nan 0.000 0.269 55 P C -0.816 176.487 177.300 0.006 0.000 1.215 55 P CA -0.296 62.797 63.100 -0.012 0.000 0.780 55 P CB 0.431 32.115 31.700 -0.027 0.000 0.898 56 E N 0.905 121.114 120.200 0.015 0.000 2.384 56 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 56 E C 1.406 178.018 176.600 0.019 0.000 1.012 56 E CA 1.548 57.960 56.400 0.020 0.000 0.901 56 E CB -0.493 29.220 29.700 0.022 0.000 0.967 56 E HN 0.675 nan 8.360 nan 0.000 0.435 57 G N 3.574 112.388 108.800 0.023 0.000 2.308 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 57 G C 0.207 175.124 174.900 0.029 0.000 1.032 57 G CA 0.221 45.337 45.100 0.026 0.000 0.623 57 G HN 0.615 nan 8.290 nan 0.000 0.506 58 Q N 2.805 122.620 119.800 0.026 0.000 2.255 58 Q HA 0.507 4.847 4.340 -0.000 0.000 0.280 58 Q C 1.388 177.408 176.000 0.035 0.000 1.068 58 Q CA 0.119 55.939 55.803 0.029 0.000 0.911 58 Q CB 0.176 28.925 28.738 0.020 0.000 1.157 58 Q HN 0.742 nan 8.270 nan 0.000 0.380 59 M N 2.124 121.750 119.600 0.044 0.000 2.232 59 M HA 0.441 4.921 4.480 -0.000 0.000 0.321 59 M C 0.429 176.763 176.300 0.056 0.000 1.101 59 M CA 0.303 55.638 55.300 0.059 0.000 1.181 59 M CB 0.264 32.913 32.600 0.082 0.000 1.432 59 M HN 0.546 nan 8.290 nan 0.000 0.457 60 G N 1.522 110.353 108.800 0.053 0.000 2.510 60 G HA2 0.566 4.526 3.960 -0.000 0.000 0.280 60 G HA3 0.566 4.526 3.960 -0.000 0.000 0.280 60 G C -0.850 174.018 174.900 -0.053 0.000 1.386 60 G CA -0.500 44.614 45.100 0.023 0.000 1.047 60 G HN 1.140 nan 8.290 nan 0.000 0.527 61 N N -4.422 114.198 118.700 -0.133 0.000 3.356 61 N HA 0.152 4.892 4.740 -0.000 0.000 0.246 61 N C 0.508 176.045 175.510 0.045 0.000 1.480 61 N CA 0.005 52.887 53.050 -0.280 0.000 0.877 61 N CB 0.571 39.074 38.487 0.026 0.000 1.431 61 N HN 0.157 nan 8.380 nan 0.000 0.500 62 S N -0.562 115.209 115.700 0.119 0.000 2.359 62 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 62 S C 1.231 175.914 174.600 0.139 0.000 1.035 62 S CA 1.590 59.905 58.200 0.191 0.000 1.018 62 S CB -0.598 62.420 63.200 -0.303 0.000 0.876 62 S HN 0.655 nan 8.310 nan 0.000 0.448 63 E N 0.831 120.940 120.200 -0.153 0.000 2.012 63 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 63 E C 2.070 178.506 176.600 -0.273 0.000 1.007 63 E CA 1.651 57.644 56.400 -0.678 0.000 0.816 63 E CB -0.187 28.988 29.700 -0.875 0.000 0.762 63 E HN 0.291 nan 8.360 nan 0.000 0.451 64 V N 1.004 120.836 119.914 -0.136 0.000 2.282 64 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 64 V C 2.492 178.601 176.094 0.025 0.000 1.057 64 V CA 2.117 64.393 62.300 -0.041 0.000 1.032 64 V CB -1.215 30.595 31.823 -0.023 0.000 0.645 64 V HN 0.546 nan 8.190 nan 0.000 0.447 65 G N -1.237 107.608 108.800 0.074 0.000 2.421 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 65 G C 1.346 176.268 174.900 0.037 0.000 1.171 65 G CA 1.135 46.279 45.100 0.074 0.000 0.775 65 G HN 0.623 nan 8.290 nan 0.000 0.543 66 H N -0.791 118.322 119.070 0.071 0.000 2.462 66 H HA 0.125 4.681 4.556 -0.000 0.000 0.292 66 H C 2.308 177.706 175.328 0.117 0.000 1.049 66 H CA 0.437 56.556 56.048 0.118 0.000 1.334 66 H CB 0.014 29.914 29.762 0.229 0.000 1.404 66 H HN 0.207 nan 8.280 nan 0.000 0.544 67 L N 0.644 121.988 121.223 0.202 0.000 1.994 67 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 67 L C 1.847 178.774 176.870 0.094 0.000 1.071 67 L CA 1.621 56.552 54.840 0.151 0.000 0.745 67 L CB -0.736 41.384 42.059 0.101 0.000 0.892 67 L HN 0.353 nan 8.230 nan 0.000 0.431 68 N N -0.547 118.191 118.700 0.064 0.000 2.142 68 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 68 N C 1.938 177.464 175.510 0.026 0.000 1.023 68 N CA 1.537 54.612 53.050 0.042 0.000 0.852 68 N CB 0.025 38.531 38.487 0.032 0.000 0.998 68 N HN 0.344 nan 8.380 nan 0.000 0.424 69 I N 0.770 121.346 120.570 0.010 0.000 2.142 69 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 69 I C 2.498 178.618 176.117 0.005 0.000 1.078 69 I CA 1.319 62.610 61.300 -0.015 0.000 1.343 69 I CB -0.651 37.305 38.000 -0.073 0.000 1.046 69 I HN 0.147 nan 8.210 nan 0.000 0.405 70 G N 0.092 108.914 108.800 0.037 0.000 2.471 70 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 70 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 70 G C 1.738 176.657 174.900 0.032 0.000 1.125 70 G CA 0.722 45.848 45.100 0.043 0.000 0.775 70 G HN 0.495 nan 8.290 nan 0.000 0.548 71 A N -0.081 122.762 122.820 0.039 0.000 2.021 71 A HA 0.441 4.761 4.320 -0.000 0.000 0.216 71 A C 2.118 179.712 177.584 0.017 0.000 1.163 71 A CA 1.388 53.445 52.037 0.033 0.000 0.676 71 A CB -0.488 18.540 19.000 0.047 0.000 0.818 71 A HN 1.526 nan 8.150 nan 0.000 0.453 72 G N -0.103 108.703 108.800 0.010 0.000 2.221 72 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 72 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 72 G C 0.110 175.014 174.900 0.008 0.000 1.041 72 G CA 0.842 45.943 45.100 0.002 0.000 0.807 72 G HN 1.379 nan 8.290 nan 0.000 0.502 73 R N -1.869 118.641 120.500 0.017 0.000 2.741 73 R HA 0.529 4.869 4.340 -0.000 0.000 0.276 73 R C -1.033 175.286 176.300 0.032 0.000 1.028 73 R CA -1.337 54.776 56.100 0.022 0.000 0.865 73 R CB 0.569 30.882 30.300 0.023 0.000 1.268 73 R HN 0.198 nan 8.270 nan 0.000 0.475 74 I N 2.175 122.767 120.570 0.036 0.000 2.421 74 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 74 I C -0.079 176.079 176.117 0.069 0.000 1.089 74 I CA -0.539 60.791 61.300 0.049 0.000 1.354 74 I CB 1.420 39.449 38.000 0.049 0.000 1.413 74 I HN 0.235 nan 8.210 nan 0.000 0.513 75 V N 8.126 128.084 119.914 0.073 0.000 2.432 75 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 75 V C -0.060 176.111 176.094 0.129 0.000 1.046 75 V CA -0.516 61.841 62.300 0.094 0.000 0.945 75 V CB 0.597 32.465 31.823 0.075 0.000 0.992 75 V HN 0.391 nan 8.190 nan 0.000 0.471 76 Y N 5.804 126.108 120.300 0.005 0.000 2.650 76 Y HA 0.116 4.665 4.550 -0.000 0.000 0.331 76 Y C 0.681 176.570 175.900 -0.018 0.000 1.165 76 Y CA 0.016 58.111 58.100 -0.008 0.000 1.473 76 Y CB 0.247 38.704 38.460 -0.005 0.000 1.224 76 Y HN 0.584 nan 8.280 nan 0.000 0.533 77 Q N 3.135 122.739 119.800 -0.326 0.000 2.221 77 Q HA 0.227 4.567 4.340 -0.000 0.000 0.242 77 Q C 1.169 176.863 176.000 -0.509 0.000 0.940 77 Q CA -0.235 55.376 55.803 -0.319 0.000 0.896 77 Q CB 1.678 30.280 28.738 -0.226 0.000 1.226 77 Q HN 0.816 nan 8.270 nan 0.000 0.463 78 S N 0.604 116.065 115.700 -0.399 0.000 2.356 78 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 78 S C 1.768 175.907 174.600 -0.768 0.000 1.032 78 S CA 1.196 59.093 58.200 -0.504 0.000 1.005 78 S CB -0.198 62.788 63.200 -0.357 0.000 0.867 78 S HN 0.544 nan 8.310 nan 0.000 0.449 79 L N 1.935 122.564 121.223 -0.990 0.000 1.997 79 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 79 L C 2.229 178.849 176.870 -0.417 0.000 1.074 79 L CA 2.232 56.579 54.840 -0.820 0.000 0.763 79 L CB -1.625 40.142 42.059 -0.488 0.000 0.890 79 L HN 0.260 nan 8.230 nan 0.000 0.434 80 T N -0.243 114.065 114.554 -0.409 0.000 2.635 80 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 80 T C 1.962 176.455 174.700 -0.346 0.000 1.040 80 T CA 1.837 63.736 62.100 -0.335 0.000 1.156 80 T CB -0.400 68.227 68.868 -0.401 0.000 0.863 80 T HN 0.370 nan 8.240 nan 0.000 0.430 81 R N 0.542 120.694 120.500 -0.579 0.000 2.094 81 R HA -0.116 4.223 4.340 -0.000 0.000 0.239 81 R C 2.450 178.578 176.300 -0.287 0.000 1.137 81 R CA 1.804 57.688 56.100 -0.360 0.000 0.943 81 R CB -0.547 29.518 30.300 -0.392 0.000 0.850 81 R HN 0.414 nan 8.270 nan 0.000 0.433 82 I N 1.111 121.393 120.570 -0.479 0.000 2.315 82 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 82 I C 1.917 177.882 176.117 -0.253 0.000 1.117 82 I CA 1.001 61.984 61.300 -0.529 0.000 1.404 82 I CB -0.410 37.182 38.000 -0.679 0.000 1.071 82 I HN 0.221 nan 8.210 nan 0.000 0.419 83 N N 0.896 119.501 118.700 -0.158 0.000 2.104 83 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 83 N C 1.824 177.315 175.510 -0.030 0.000 1.024 83 N CA 1.373 54.390 53.050 -0.055 0.000 0.853 83 N CB -0.236 38.224 38.487 -0.045 0.000 1.008 83 N HN 0.221 nan 8.380 nan 0.000 0.424 84 I N 0.933 121.496 120.570 -0.012 0.000 2.252 84 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 84 I C 2.234 178.399 176.117 0.080 0.000 1.102 84 I CA 0.694 62.023 61.300 0.049 0.000 1.385 84 I CB -1.512 36.548 38.000 0.100 0.000 1.064 84 I HN 0.019 nan 8.210 nan 0.000 0.414 85 A N 1.408 124.291 122.820 0.104 0.000 1.908 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 85 A C 2.345 180.069 177.584 0.233 0.000 1.181 85 A CA 1.541 53.716 52.037 0.231 0.000 0.627 85 A CB -0.768 18.480 19.000 0.412 0.000 0.818 85 A HN 0.393 nan 8.150 nan 0.000 0.445 86 I N -1.346 119.301 120.570 0.129 0.000 2.315 86 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 86 I C 2.712 178.850 176.117 0.035 0.000 1.117 86 I CA 1.521 62.832 61.300 0.019 0.000 1.404 86 I CB -0.423 37.452 38.000 -0.210 0.000 1.071 86 I HN 0.383 nan 8.210 nan 0.000 0.419 87 R N 1.072 121.594 120.500 0.037 0.000 2.090 87 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 87 R C 1.475 177.807 176.300 0.053 0.000 1.110 87 R CA 1.123 57.246 56.100 0.038 0.000 0.973 87 R CB 0.170 30.491 30.300 0.034 0.000 0.869 87 R HN 0.215 nan 8.270 nan 0.000 0.440 88 E N -0.566 119.678 120.200 0.073 0.000 2.465 88 E HA 0.090 4.440 4.350 -0.000 0.000 0.191 88 E C 0.632 177.282 176.600 0.083 0.000 1.053 88 E CA 0.593 57.037 56.400 0.073 0.000 0.869 88 E CB 0.756 30.503 29.700 0.078 0.000 0.977 88 E HN 0.574 nan 8.360 nan 0.000 0.483 89 G N 1.923 110.782 108.800 0.098 0.000 2.179 89 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 89 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 89 G C 0.809 175.787 174.900 0.131 0.000 1.010 89 G CA 0.573 45.737 45.100 0.107 0.000 0.736 89 G HN 0.204 nan 8.290 nan 0.000 0.513 90 E N -1.141 119.160 120.200 0.169 0.000 2.340 90 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 90 E C 1.864 178.597 176.600 0.222 0.000 0.996 90 E CA 0.065 56.562 56.400 0.160 0.000 0.869 90 E CB -0.119 29.674 29.700 0.156 0.000 0.835 90 E HN 0.570 nan 8.360 nan 0.000 0.493 91 F N 2.537 122.588 119.950 0.168 0.000 2.126 91 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 91 F C 1.540 177.484 175.800 0.240 0.000 1.096 91 F CA 1.562 59.724 58.000 0.270 0.000 1.255 91 F CB 0.211 39.353 39.000 0.237 0.000 0.997 91 F HN -0.103 nan 8.300 nan 0.000 0.479 92 D N -0.339 120.277 120.400 0.361 0.000 2.348 92 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 92 D C 1.800 178.155 176.300 0.091 0.000 0.970 92 D CA 0.747 54.874 54.000 0.211 0.000 0.889 92 D CB -0.109 40.786 40.800 0.158 0.000 0.912 92 D HN 0.340 nan 8.370 nan 0.000 0.524 93 R N 0.044 120.577 120.500 0.055 0.000 2.362 93 R HA 0.089 4.429 4.340 -0.000 0.000 0.227 93 R C 0.461 176.711 176.300 -0.084 0.000 0.905 93 R CA -0.331 55.765 56.100 -0.006 0.000 1.067 93 R CB 0.131 30.432 30.300 0.003 0.000 1.078 93 R HN 0.014 nan 8.270 nan 0.000 0.516 94 N N 2.595 121.201 118.700 -0.157 0.000 2.414 94 N HA -0.090 4.649 4.740 -0.000 0.000 0.268 94 N C 0.454 175.785 175.510 -0.298 0.000 1.286 94 N CA 0.538 53.357 53.050 -0.385 0.000 0.896 94 N CB 0.808 38.794 38.487 -0.836 0.000 1.093 94 N HN 0.258 nan 8.380 nan 0.000 0.480 95 E N 2.030 122.071 120.200 -0.264 0.000 2.153 95 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 95 E C 1.151 177.642 176.600 -0.181 0.000 0.988 95 E CA 1.303 57.596 56.400 -0.178 0.000 0.811 95 E CB 0.069 29.685 29.700 -0.141 0.000 0.746 95 E HN 0.639 nan 8.360 nan 0.000 0.466 96 T N 1.029 115.415 114.554 -0.281 0.000 2.737 96 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 96 T C 1.478 176.140 174.700 -0.062 0.000 1.038 96 T CA 0.920 62.907 62.100 -0.189 0.000 1.144 96 T CB -0.246 68.466 68.868 -0.261 0.000 0.866 96 T HN 0.057 nan 8.240 nan 0.000 0.434 97 F N 1.501 121.349 119.950 -0.170 0.000 2.075 97 F HA 0.052 4.578 4.527 -0.000 0.000 0.297 97 F C 2.223 177.918 175.800 -0.175 0.000 1.113 97 F CA 0.247 58.144 58.000 -0.172 0.000 1.218 97 F CB -1.322 37.531 39.000 -0.246 0.000 0.984 97 F HN 0.098 nan 8.300 nan 0.000 0.472 98 L N -0.516 120.728 121.223 0.035 0.000 2.083 98 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 98 L C 2.636 179.439 176.870 -0.112 0.000 1.083 98 L CA 1.195 56.009 54.840 -0.043 0.000 0.752 98 L CB -1.047 40.983 42.059 -0.049 0.000 0.899 98 L HN 0.132 nan 8.230 nan 0.000 0.433 99 A N -0.081 122.657 122.820 -0.136 0.000 1.930 99 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 99 A C 2.518 179.758 177.584 -0.573 0.000 1.175 99 A CA 1.526 53.438 52.037 -0.209 0.000 0.627 99 A CB -0.523 18.431 19.000 -0.077 0.000 0.815 99 A HN 0.390 nan 8.150 nan 0.000 0.443 100 A N -0.953 121.479 122.820 -0.648 0.000 1.929 100 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 100 A C 2.188 179.504 177.584 -0.447 0.000 1.176 100 A CA 1.683 53.139 52.037 -0.968 0.000 0.628 100 A CB -0.427 18.362 19.000 -0.352 0.000 0.816 100 A HN 0.482 nan 8.150 nan 0.000 0.444 101 M N -0.718 118.735 119.600 -0.246 0.000 2.175 101 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 101 M C 1.851 178.063 176.300 -0.147 0.000 1.063 101 M CA 1.482 56.689 55.300 -0.155 0.000 1.119 101 M CB -0.242 32.291 32.600 -0.111 0.000 1.377 101 M HN 0.514 nan 8.290 nan 0.000 0.415 102 N N -1.094 117.507 118.700 -0.164 0.000 2.188 102 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 102 N C 1.574 176.995 175.510 -0.148 0.000 1.018 102 N CA 1.063 54.028 53.050 -0.142 0.000 0.858 102 N CB -0.090 38.325 38.487 -0.120 0.000 0.989 102 N HN 0.373 nan 8.380 nan 0.000 0.426 103 H N -0.071 118.856 119.070 -0.239 0.000 2.321 103 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 103 H C 1.965 177.298 175.328 0.009 0.000 1.087 103 H CA 2.168 58.176 56.048 -0.067 0.000 1.319 103 H CB -0.261 29.375 29.762 -0.210 0.000 1.379 103 H HN 0.119 nan 8.280 nan 0.000 0.501 104 V N -1.001 118.919 119.914 0.011 0.000 2.427 104 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 104 V C 2.141 178.181 176.094 -0.090 0.000 1.051 104 V CA 2.001 64.300 62.300 -0.002 0.000 1.048 104 V CB -0.538 31.290 31.823 0.008 0.000 0.666 104 V HN 0.243 nan 8.190 nan 0.000 0.456 105 K N -0.019 120.305 120.400 -0.127 0.000 2.025 105 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 105 K C 2.494 178.972 176.600 -0.203 0.000 1.049 105 K CA 1.950 58.155 56.287 -0.137 0.000 0.933 105 K CB -0.321 32.104 32.500 -0.125 0.000 0.714 105 K HN 0.547 nan 8.250 nan 0.000 0.438 106 Q N -0.387 119.216 119.800 -0.330 0.000 2.124 106 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 106 Q C 0.987 176.611 176.000 -0.626 0.000 0.977 106 Q CA 1.216 56.709 55.803 -0.517 0.000 0.850 106 Q CB 0.176 28.464 28.738 -0.750 0.000 0.901 106 Q HN 0.465 nan 8.270 nan 0.000 0.429 107 H N -1.694 117.252 119.070 -0.207 0.000 2.505 107 H HA 0.228 4.784 4.556 -0.000 0.000 0.289 107 H C 0.612 175.876 175.328 -0.107 0.000 1.052 107 H CA 0.537 56.474 56.048 -0.186 0.000 1.156 107 H CB 0.420 29.981 29.762 -0.334 0.000 1.507 107 H HN 0.349 nan 8.280 nan 0.000 0.548 108 G N 2.751 111.519 108.800 -0.053 0.000 2.395 108 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.300 108 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.300 108 G C 0.737 175.654 174.900 0.029 0.000 0.998 108 G CA 1.055 46.146 45.100 -0.016 0.000 1.046 108 G HN 0.609 nan 8.290 nan 0.000 0.513 109 T N -3.124 111.457 114.554 0.045 0.000 2.780 109 T HA 0.825 5.175 4.350 -0.000 0.000 0.263 109 T C 0.373 175.125 174.700 0.087 0.000 0.993 109 T CA 0.145 62.305 62.100 0.100 0.000 1.010 109 T CB 1.798 70.764 68.868 0.163 0.000 1.642 109 T HN 0.586 nan 8.240 nan 0.000 0.587 110 S N 0.251 116.028 115.700 0.128 0.000 2.566 110 S HA 0.686 5.156 4.470 -0.000 0.000 0.298 110 S C -1.275 173.308 174.600 -0.029 0.000 1.083 110 S CA -0.780 57.449 58.200 0.048 0.000 0.978 110 S CB 1.429 64.730 63.200 0.168 0.000 1.073 110 S HN 0.771 nan 8.310 nan 0.000 0.491 111 L N 3.188 124.308 121.223 -0.172 0.000 2.295 111 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 111 L C -1.001 175.704 176.870 -0.274 0.000 1.035 111 L CA 0.034 54.783 54.840 -0.152 0.000 0.806 111 L CB 0.410 42.387 42.059 -0.137 0.000 1.214 111 L HN 0.670 nan 8.230 nan 0.000 0.426 112 H N 5.971 125.046 119.070 0.008 0.000 2.489 112 H HA 0.453 5.009 4.556 -0.000 0.000 0.343 112 H C -1.155 174.122 175.328 -0.085 0.000 1.086 112 H CA -0.754 55.315 56.048 0.035 0.000 1.198 112 H CB 2.105 31.828 29.762 -0.065 0.000 1.490 112 H HN 0.373 nan 8.280 nan 0.000 0.504 113 L N 4.233 125.558 121.223 0.170 0.000 2.280 113 L HA 0.249 4.588 4.340 -0.000 0.000 0.287 113 L C -0.517 176.555 176.870 0.335 0.000 1.023 113 L CA -0.406 54.558 54.840 0.207 0.000 0.819 113 L CB 0.277 42.468 42.059 0.220 0.000 1.212 113 L HN 0.412 nan 8.230 nan 0.000 0.420 114 F N 1.762 121.698 119.950 -0.023 0.000 2.422 114 F HA 0.836 5.363 4.527 -0.000 0.000 0.333 114 F C 0.803 176.036 175.800 -0.946 0.000 1.095 114 F CA -1.156 56.536 58.000 -0.514 0.000 1.038 114 F CB 1.783 40.319 39.000 -0.772 0.000 1.156 114 F HN 0.480 nan 8.300 nan 0.000 0.483 115 G N 2.213 110.224 108.800 -1.315 0.000 2.358 115 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 115 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 115 G C -2.262 172.188 174.900 -0.750 0.000 1.537 115 G CA -1.191 43.113 45.100 -1.327 0.000 0.928 115 G HN 0.550 nan 8.290 nan 0.000 0.656 116 L N 0.672 121.712 121.223 -0.304 0.000 2.562 116 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 116 L C 0.341 177.190 176.870 -0.036 0.000 1.167 116 L CA -0.440 54.351 54.840 -0.082 0.000 0.917 116 L CB 0.563 42.574 42.059 -0.080 0.000 1.187 116 L HN 0.485 nan 8.230 nan 0.000 0.482 117 L N 6.203 127.398 121.223 -0.046 0.000 2.387 117 L HA 0.444 4.784 4.340 -0.000 0.000 0.267 117 L C -0.027 176.610 176.870 -0.388 0.000 1.197 117 L CA 0.711 55.504 54.840 -0.077 0.000 1.070 117 L CB -0.740 41.335 42.059 0.026 0.000 1.349 117 L HN 0.910 nan 8.230 nan 0.000 0.422 118 S N 0.719 116.075 115.700 -0.573 0.000 2.656 118 S HA 0.322 4.792 4.470 -0.000 0.000 0.265 118 S C -0.724 173.430 174.600 -0.742 0.000 1.110 118 S CA -0.344 57.149 58.200 -1.179 0.000 0.821 118 S CB 0.762 63.431 63.200 -0.885 0.000 1.099 118 S HN 0.369 nan 8.310 nan 0.000 0.471 119 D N -0.021 119.981 120.400 -0.664 0.000 2.525 119 D HA 0.276 4.916 4.640 -0.000 0.000 0.229 119 D C 1.443 177.469 176.300 -0.456 0.000 1.202 119 D CA 0.239 53.766 54.000 -0.789 0.000 0.828 119 D CB -0.376 40.055 40.800 -0.615 0.000 1.008 119 D HN 0.742 nan 8.370 nan 0.000 0.493 120 G N 0.974 109.591 108.800 -0.304 0.000 2.469 120 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.220 120 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.220 120 G C 1.481 176.343 174.900 -0.063 0.000 1.136 120 G CA 0.854 45.867 45.100 -0.145 0.000 0.759 120 G HN 0.850 nan 8.290 nan 0.000 0.562 121 G N -1.532 107.244 108.800 -0.040 0.000 2.184 121 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 121 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 121 G C 1.135 176.178 174.900 0.237 0.000 0.975 121 G CA 0.832 46.040 45.100 0.180 0.000 0.642 121 G HN 0.729 nan 8.290 nan 0.000 0.536 122 V N -0.447 119.514 119.914 0.079 0.000 2.500 122 V HA 0.080 4.200 4.120 -0.000 0.000 0.243 122 V C 2.015 178.038 176.094 -0.118 0.000 1.039 122 V CA 2.003 64.317 62.300 0.024 0.000 1.053 122 V CB -0.258 31.540 31.823 -0.041 0.000 0.695 122 V HN 0.582 nan 8.190 nan 0.000 0.463 123 H N -0.861 118.084 119.070 -0.209 0.000 3.058 123 H HA 0.366 4.922 4.556 -0.000 0.000 0.258 123 H C 0.832 175.552 175.328 -1.013 0.000 1.015 123 H CA 0.925 56.718 56.048 -0.424 0.000 1.210 123 H CB 1.373 30.991 29.762 -0.240 0.000 1.481 123 H HN 0.596 nan 8.280 nan 0.000 0.492 124 S N -0.397 114.829 115.700 -0.790 0.000 2.671 124 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 124 S C -1.616 172.879 174.600 -0.174 0.000 1.166 124 S CA -0.962 56.817 58.200 -0.702 0.000 0.868 124 S CB 3.014 66.088 63.200 -0.211 0.000 1.190 124 S HN 0.290 nan 8.310 nan 0.000 0.494 125 H N -0.095 118.861 119.070 -0.189 0.000 3.042 125 H HA 0.460 5.016 4.556 -0.000 0.000 0.345 125 H C 0.326 175.503 175.328 -0.251 0.000 1.052 125 H CA -0.376 55.501 56.048 -0.284 0.000 1.311 125 H CB 1.786 31.245 29.762 -0.505 0.000 1.810 125 H HN 0.737 nan 8.280 nan 0.000 0.505 126 I N 4.043 124.449 120.570 -0.274 0.000 2.423 126 I HA -0.266 3.903 4.170 -0.000 0.000 0.254 126 I C 1.624 177.457 176.117 -0.473 0.000 1.151 126 I CA 1.273 62.365 61.300 -0.346 0.000 1.421 126 I CB -0.106 37.699 38.000 -0.324 0.000 1.079 126 I HN 0.641 nan 8.210 nan 0.000 0.431 127 H N -1.114 117.893 119.070 -0.105 0.000 2.491 127 H HA -0.131 4.425 4.556 -0.000 0.000 0.290 127 H C 1.692 176.987 175.328 -0.055 0.000 1.050 127 H CA 1.142 57.134 56.048 -0.093 0.000 1.309 127 H CB -0.023 29.782 29.762 0.072 0.000 1.392 127 H HN 0.612 nan 8.280 nan 0.000 0.554 128 H N -0.342 118.703 119.070 -0.042 0.000 2.436 128 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 128 H C 2.283 177.468 175.328 -0.239 0.000 1.048 128 H CA 0.381 56.362 56.048 -0.112 0.000 1.353 128 H CB 0.392 30.247 29.762 0.155 0.000 1.414 128 H HN 0.170 nan 8.280 nan 0.000 0.536 129 L N 0.649 121.656 121.223 -0.360 0.000 2.056 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 129 L C 1.686 178.463 176.870 -0.154 0.000 1.078 129 L CA 1.488 55.980 54.840 -0.579 0.000 0.749 129 L CB -0.708 40.794 42.059 -0.929 0.000 0.901 129 L HN 0.143 nan 8.230 nan 0.000 0.433 130 Y N 0.348 120.592 120.300 -0.093 0.000 2.224 130 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 130 Y C 2.692 178.511 175.900 -0.136 0.000 1.146 130 Y CA 0.564 58.667 58.100 0.005 0.000 1.182 130 Y CB -1.663 36.840 38.460 0.073 0.000 0.983 130 Y HN 0.330 nan 8.280 nan 0.000 0.524 131 A N 0.034 122.817 122.820 -0.062 0.000 1.933 131 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 131 A C 2.353 179.888 177.584 -0.083 0.000 1.175 131 A CA 1.409 53.306 52.037 -0.235 0.000 0.628 131 A CB -1.058 17.505 19.000 -0.729 0.000 0.814 131 A HN 0.450 nan 8.150 nan 0.000 0.444 132 L N -0.934 120.273 121.223 -0.027 0.000 2.109 132 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 132 L C 2.518 179.316 176.870 -0.119 0.000 1.086 132 L CA 0.735 55.540 54.840 -0.058 0.000 0.760 132 L CB -0.396 41.591 42.059 -0.120 0.000 0.910 132 L HN 0.359 nan 8.230 nan 0.000 0.437 133 L N -0.644 120.512 121.223 -0.112 0.000 2.056 133 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 133 L C 2.834 179.520 176.870 -0.307 0.000 1.078 133 L CA 1.149 55.920 54.840 -0.116 0.000 0.749 133 L CB -0.331 41.765 42.059 0.063 0.000 0.901 133 L HN 0.207 nan 8.230 nan 0.000 0.433 134 R N -0.240 119.906 120.500 -0.590 0.000 2.092 134 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 134 R C 2.227 178.331 176.300 -0.327 0.000 1.119 134 R CA 1.248 56.877 56.100 -0.785 0.000 0.970 134 R CB -0.167 29.616 30.300 -0.863 0.000 0.864 134 R HN 0.178 nan 8.270 nan 0.000 0.440 135 L N 0.385 121.492 121.223 -0.192 0.000 2.093 135 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 135 L C 2.086 178.893 176.870 -0.106 0.000 1.085 135 L CA 2.024 56.809 54.840 -0.091 0.000 0.755 135 L CB -0.672 41.379 42.059 -0.015 0.000 0.904 135 L HN 0.153 nan 8.230 nan 0.000 0.435 136 A N -0.382 122.361 122.820 -0.128 0.000 1.930 136 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 136 A C 2.450 179.971 177.584 -0.105 0.000 1.175 136 A CA 1.684 53.651 52.037 -0.117 0.000 0.627 136 A CB -1.088 17.837 19.000 -0.124 0.000 0.815 136 A HN 0.568 nan 8.150 nan 0.000 0.443 137 A N -0.191 122.561 122.820 -0.114 0.000 1.898 137 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 137 A C 2.140 179.681 177.584 -0.072 0.000 1.181 137 A CA 1.903 53.890 52.037 -0.083 0.000 0.620 137 A CB -0.451 18.506 19.000 -0.071 0.000 0.819 137 A HN 0.530 nan 8.150 nan 0.000 0.442 138 K N -0.551 119.798 120.400 -0.083 0.000 2.097 138 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 138 K C 1.096 177.664 176.600 -0.052 0.000 1.049 138 K CA 1.431 57.682 56.287 -0.060 0.000 0.933 138 K CB -0.032 32.434 32.500 -0.057 0.000 0.717 138 K HN 0.285 nan 8.250 nan 0.000 0.442 139 E N -0.367 119.796 120.200 -0.062 0.000 2.489 139 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 139 E C 0.625 177.186 176.600 -0.064 0.000 1.057 139 E CA 0.660 57.023 56.400 -0.061 0.000 0.866 139 E CB 0.422 30.082 29.700 -0.067 0.000 0.916 139 E HN 0.561 nan 8.360 nan 0.000 0.500 140 G N 1.167 109.929 108.800 -0.063 0.000 2.221 140 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 140 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 140 G C 0.312 175.168 174.900 -0.073 0.000 1.041 140 G CA 0.399 45.463 45.100 -0.061 0.000 0.807 140 G HN 0.161 nan 8.290 nan 0.000 0.502 141 V N 0.983 120.846 119.914 -0.085 0.000 2.405 141 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 141 V C 1.714 177.743 176.094 -0.108 0.000 1.048 141 V CA 0.354 62.593 62.300 -0.100 0.000 0.966 141 V CB 0.925 32.678 31.823 -0.116 0.000 1.015 141 V HN 0.585 nan 8.190 nan 0.000 0.477 142 K N 5.031 125.372 120.400 -0.098 0.000 1.969 142 K HA -0.108 4.211 4.320 -0.000 0.000 0.216 142 K C 0.806 177.316 176.600 -0.150 0.000 1.048 142 K CA 1.305 57.534 56.287 -0.097 0.000 0.948 142 K CB -0.242 32.218 32.500 -0.067 0.000 0.726 142 K HN 0.495 nan 8.250 nan 0.000 0.442 143 R N 1.109 121.499 120.500 -0.182 0.000 2.204 143 R HA 0.381 4.721 4.340 -0.000 0.000 0.341 143 R C -1.169 174.796 176.300 -0.558 0.000 1.035 143 R CA -0.340 55.547 56.100 -0.355 0.000 0.887 143 R CB 1.132 31.326 30.300 -0.177 0.000 1.114 143 R HN -0.034 nan 8.270 nan 0.000 0.473 144 V N 4.771 124.261 119.914 -0.706 0.000 2.444 144 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 144 V C -1.029 174.620 176.094 -0.742 0.000 1.022 144 V CA -0.947 61.005 62.300 -0.580 0.000 0.850 144 V CB 1.188 32.839 31.823 -0.287 0.000 0.992 144 V HN 0.554 nan 8.190 nan 0.000 0.426 145 Y N 4.353 124.558 120.300 -0.157 0.000 2.393 145 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 145 Y C 0.015 175.879 175.900 -0.059 0.000 0.988 145 Y CA -1.144 56.884 58.100 -0.120 0.000 1.078 145 Y CB 1.762 40.152 38.460 -0.117 0.000 1.203 145 Y HN 0.469 nan 8.280 nan 0.000 0.453 146 I N 4.055 124.658 120.570 0.053 0.000 2.354 146 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 146 I C -0.525 175.557 176.117 -0.059 0.000 0.989 146 I CA -0.537 60.805 61.300 0.070 0.000 1.188 146 I CB 0.870 38.923 38.000 0.089 0.000 1.342 146 I HN 0.545 nan 8.210 nan 0.000 0.457 147 H N 5.248 124.463 119.070 0.241 0.000 2.786 147 H HA 0.350 4.906 4.556 -0.000 0.000 0.284 147 H C 0.103 175.453 175.328 0.036 0.000 1.104 147 H CA -0.481 55.706 56.048 0.231 0.000 1.339 147 H CB 1.581 31.590 29.762 0.410 0.000 1.427 147 H HN 0.793 nan 8.280 nan 0.000 0.497 148 G N 2.162 111.047 108.800 0.142 0.000 2.377 148 G HA2 0.376 4.336 3.960 -0.000 0.000 0.299 148 G HA3 0.376 4.336 3.960 -0.000 0.000 0.299 148 G C -0.754 174.279 174.900 0.221 0.000 1.150 148 G CA -0.331 44.795 45.100 0.044 0.000 0.847 148 G HN 0.263 nan 8.290 nan 0.000 0.501 149 F N 1.468 121.427 119.950 0.014 0.000 2.411 149 F HA 0.392 4.919 4.527 -0.000 0.000 0.352 149 F C 0.561 176.344 175.800 -0.028 0.000 1.123 149 F CA -1.670 56.310 58.000 -0.033 0.000 1.044 149 F CB 1.289 40.228 39.000 -0.101 0.000 1.135 149 F HN 0.130 nan 8.300 nan 0.000 0.461 150 L N 3.426 124.755 121.223 0.177 0.000 2.380 150 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 150 L C 1.059 177.946 176.870 0.027 0.000 1.138 150 L CA -0.241 54.657 54.840 0.096 0.000 0.832 150 L CB 0.439 42.570 42.059 0.121 0.000 1.124 150 L HN 0.525 nan 8.230 nan 0.000 0.454 151 D N 2.234 122.621 120.400 -0.022 0.000 1.966 151 D HA 0.059 4.699 4.640 -0.000 0.000 0.292 151 D C 1.416 177.679 176.300 -0.062 0.000 1.078 151 D CA 1.258 55.210 54.000 -0.080 0.000 0.850 151 D CB 0.174 40.892 40.800 -0.137 0.000 1.006 151 D HN 0.734 nan 8.370 nan 0.000 0.362 152 G N 0.050 108.834 108.800 -0.025 0.000 2.176 152 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 152 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 152 G C 1.152 176.036 174.900 -0.026 0.000 0.979 152 G CA 0.922 46.024 45.100 0.003 0.000 0.641 152 G HN 0.503 nan 8.290 nan 0.000 0.530 153 R N -0.637 119.816 120.500 -0.078 0.000 2.342 153 R HA 0.211 4.551 4.340 -0.000 0.000 0.204 153 R C 0.975 177.232 176.300 -0.073 0.000 0.882 153 R CA 0.738 56.777 56.100 -0.101 0.000 1.041 153 R CB 0.359 30.516 30.300 -0.238 0.000 1.188 153 R HN 0.198 nan 8.270 nan 0.000 0.598 154 D N 0.365 120.712 120.400 -0.088 0.000 2.398 154 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 154 D C 0.278 176.549 176.300 -0.049 0.000 1.094 154 D CA 0.452 54.396 54.000 -0.093 0.000 0.839 154 D CB 1.287 42.023 40.800 -0.107 0.000 0.963 154 D HN 0.135 nan 8.370 nan 0.000 0.506 155 V N -3.873 116.032 119.914 -0.016 0.000 3.112 155 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 155 V C 0.534 176.659 176.094 0.053 0.000 1.364 155 V CA -1.018 61.303 62.300 0.035 0.000 1.058 155 V CB 0.625 32.496 31.823 0.081 0.000 1.079 155 V HN -0.035 nan 8.190 nan 0.000 0.463 156 G N 0.324 109.167 108.800 0.072 0.000 2.368 156 G HA2 0.330 4.290 3.960 -0.000 0.000 0.233 156 G HA3 0.330 4.290 3.960 -0.000 0.000 0.233 156 G C -1.506 173.414 174.900 0.033 0.000 1.267 156 G CA 0.176 45.302 45.100 0.043 0.000 0.873 156 G HN 0.766 nan 8.290 nan 0.000 0.539 157 P HA -0.057 nan 4.420 nan 0.000 0.220 157 P C 0.674 177.923 177.300 -0.084 0.000 1.148 157 P CA 1.206 64.293 63.100 -0.021 0.000 0.803 157 P CB 0.349 32.020 31.700 -0.050 0.000 0.782 158 Q N -1.238 118.467 119.800 -0.158 0.000 2.928 158 Q HA 0.191 4.531 4.340 -0.000 0.000 0.353 158 Q C 0.154 176.187 176.000 0.054 0.000 0.870 158 Q CA -0.053 55.637 55.803 -0.188 0.000 0.963 158 Q CB 0.314 28.659 28.738 -0.656 0.000 1.419 158 Q HN 0.132 nan 8.270 nan 0.000 0.396 159 T N -4.493 110.150 114.554 0.148 0.000 3.010 159 T HA 0.247 4.597 4.350 -0.000 0.000 0.257 159 T C 1.798 176.627 174.700 0.214 0.000 1.020 159 T CA 0.450 62.637 62.100 0.145 0.000 0.938 159 T CB 0.409 69.386 68.868 0.183 0.000 1.049 159 T HN 0.266 nan 8.240 nan 0.000 0.522 160 A N 3.241 126.254 122.820 0.322 0.000 1.903 160 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 160 A C 0.174 177.869 177.584 0.185 0.000 1.191 160 A CA 1.692 53.926 52.037 0.329 0.000 0.638 160 A CB -1.819 17.324 19.000 0.238 0.000 0.823 160 A HN 0.450 nan 8.150 nan 0.000 0.451 161 P HA -0.264 nan 4.420 nan 0.000 0.217 161 P C 1.593 178.881 177.300 -0.019 0.000 1.151 161 P CA 1.930 65.041 63.100 0.017 0.000 0.849 161 P CB -0.245 31.463 31.700 0.014 0.000 0.787 162 Q N -2.281 117.457 119.800 -0.102 0.000 2.187 162 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 162 Q C 1.541 177.411 176.000 -0.216 0.000 0.957 162 Q CA 1.219 56.898 55.803 -0.207 0.000 0.857 162 Q CB -1.002 27.532 28.738 -0.340 0.000 0.929 162 Q HN 0.223 nan 8.270 nan 0.000 0.453 163 Y N 1.092 121.428 120.300 0.060 0.000 2.243 163 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 163 Y C 2.101 178.056 175.900 0.091 0.000 1.124 163 Y CA 0.498 58.649 58.100 0.084 0.000 1.159 163 Y CB -0.110 38.388 38.460 0.064 0.000 1.008 163 Y HN 0.032 nan 8.280 nan 0.000 0.527 164 I N -0.075 120.614 120.570 0.198 0.000 2.226 164 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 164 I C 2.430 178.592 176.117 0.076 0.000 1.100 164 I CA 1.499 62.873 61.300 0.124 0.000 1.374 164 I CB -0.231 37.811 38.000 0.070 0.000 1.057 164 I HN 0.073 nan 8.210 nan 0.000 0.413 165 K N 1.366 121.788 120.400 0.038 0.000 2.002 165 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 165 K C 2.031 178.632 176.600 0.001 0.000 1.048 165 K CA 1.851 58.139 56.287 0.002 0.000 0.930 165 K CB -0.339 32.147 32.500 -0.023 0.000 0.714 165 K HN 0.286 nan 8.250 nan 0.000 0.438 166 E N -0.221 119.996 120.200 0.028 0.000 2.085 166 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 166 E C 1.961 178.553 176.600 -0.014 0.000 0.994 166 E CA 1.398 57.814 56.400 0.026 0.000 0.801 166 E CB -0.202 29.584 29.700 0.142 0.000 0.743 166 E HN 0.273 nan 8.360 nan 0.000 0.453 167 L N 1.329 122.630 121.223 0.131 0.000 1.994 167 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 167 L C 2.289 179.151 176.870 -0.013 0.000 1.071 167 L CA 1.946 56.870 54.840 0.139 0.000 0.745 167 L CB -0.657 41.551 42.059 0.248 0.000 0.892 167 L HN 0.156 nan 8.230 nan 0.000 0.431 168 Q N -0.528 119.273 119.800 0.001 0.000 2.152 168 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 168 Q C 2.148 178.096 176.000 -0.088 0.000 0.985 168 Q CA 2.283 58.069 55.803 -0.029 0.000 0.863 168 Q CB -0.150 28.579 28.738 -0.015 0.000 0.904 168 Q HN 0.650 nan 8.270 nan 0.000 0.422 169 E N -0.157 119.970 120.200 -0.122 0.000 2.106 169 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 169 E C 1.895 178.323 176.600 -0.287 0.000 0.984 169 E CA 0.628 56.924 56.400 -0.174 0.000 0.806 169 E CB 0.198 29.800 29.700 -0.164 0.000 0.750 169 E HN 0.075 nan 8.360 nan 0.000 0.458 170 K N 0.660 120.826 120.400 -0.389 0.000 2.057 170 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 170 K C 2.064 178.406 176.600 -0.431 0.000 1.050 170 K CA 0.794 56.706 56.287 -0.625 0.000 0.935 170 K CB -0.315 31.678 32.500 -0.844 0.000 0.715 170 K HN 0.204 nan 8.250 nan 0.000 0.439 171 I N 1.103 121.562 120.570 -0.185 0.000 2.208 171 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 171 I C 2.399 178.465 176.117 -0.084 0.000 1.097 171 I CA 1.358 62.621 61.300 -0.062 0.000 1.363 171 I CB -0.168 37.817 38.000 -0.026 0.000 1.051 171 I HN 0.153 nan 8.210 nan 0.000 0.413 172 K N 0.346 120.673 120.400 -0.123 0.000 2.026 172 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 172 K C 2.096 178.617 176.600 -0.131 0.000 1.048 172 K CA 1.518 57.742 56.287 -0.105 0.000 0.929 172 K CB -0.176 32.263 32.500 -0.103 0.000 0.713 172 K HN 0.350 nan 8.250 nan 0.000 0.439 173 E N -0.080 119.977 120.200 -0.238 0.000 2.031 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 173 E C 1.790 178.287 176.600 -0.172 0.000 0.994 173 E CA 1.310 57.544 56.400 -0.276 0.000 0.800 173 E CB -0.030 29.376 29.700 -0.489 0.000 0.752 173 E HN 0.266 nan 8.360 nan 0.000 0.447 174 Y N -0.564 119.682 120.300 -0.090 0.000 2.373 174 Y HA 0.118 4.668 4.550 -0.000 0.000 0.293 174 Y C 1.846 177.707 175.900 -0.065 0.000 1.129 174 Y CA 0.983 59.038 58.100 -0.076 0.000 1.226 174 Y CB -0.232 38.179 38.460 -0.082 0.000 1.000 174 Y HN 0.315 nan 8.280 nan 0.000 0.549 175 G N -0.017 108.824 108.800 0.069 0.000 2.136 175 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.242 175 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.242 175 G C -0.146 174.757 174.900 0.005 0.000 0.989 175 G CA 0.247 45.360 45.100 0.021 0.000 0.682 175 G HN 0.661 nan 8.290 nan 0.000 0.522 176 V N -4.034 115.889 119.914 0.016 0.000 3.178 176 V HA 1.043 5.163 4.120 -0.000 0.000 0.302 176 V C 0.465 176.538 176.094 -0.035 0.000 1.262 176 V CA -0.133 62.147 62.300 -0.034 0.000 1.030 176 V CB 1.607 33.396 31.823 -0.056 0.000 1.074 176 V HN 2.313 nan 8.190 nan 0.000 0.438 177 G N 1.084 109.825 108.800 -0.099 0.000 2.617 177 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 177 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 177 G C -1.115 173.754 174.900 -0.052 0.000 1.214 177 G CA -0.147 44.901 45.100 -0.086 0.000 0.796 177 G HN 1.355 nan 8.290 nan 0.000 0.654 178 E N -0.129 120.064 120.200 -0.011 0.000 2.406 178 E HA 0.298 4.648 4.350 -0.000 0.000 0.297 178 E C -0.228 176.435 176.600 0.105 0.000 0.917 178 E CA -0.825 55.621 56.400 0.077 0.000 0.795 178 E CB 1.589 31.397 29.700 0.180 0.000 1.285 178 E HN 0.582 nan 8.360 nan 0.000 0.400 179 I N 2.969 123.581 120.570 0.070 0.000 2.505 179 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 179 I C 1.122 177.258 176.117 0.032 0.000 1.104 179 I CA 0.408 61.737 61.300 0.048 0.000 1.387 179 I CB 0.954 38.986 38.000 0.053 0.000 1.404 179 I HN 0.673 nan 8.210 nan 0.000 0.528 180 A N 4.919 127.705 122.820 -0.057 0.000 1.942 180 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 180 A C 0.938 178.526 177.584 0.006 0.000 1.214 180 A CA 1.105 53.089 52.037 -0.088 0.000 0.686 180 A CB 0.107 18.930 19.000 -0.295 0.000 0.871 180 A HN 0.682 nan 8.150 nan 0.000 0.460 181 T N -3.030 111.549 114.554 0.041 0.000 2.868 181 T HA 0.676 5.025 4.350 -0.000 0.000 0.306 181 T C -1.188 173.619 174.700 0.178 0.000 1.224 181 T CA -0.643 61.562 62.100 0.176 0.000 1.012 181 T CB 1.298 70.365 68.868 0.332 0.000 1.221 181 T HN 0.177 nan 8.240 nan 0.000 0.499 182 L N 2.119 123.440 121.223 0.163 0.000 2.438 182 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 182 L C -0.468 176.491 176.870 0.148 0.000 0.972 182 L CA -0.835 54.097 54.840 0.152 0.000 0.831 182 L CB 2.267 44.376 42.059 0.084 0.000 1.273 182 L HN 1.090 nan 8.230 nan 0.000 0.405 183 S N 0.756 116.570 115.700 0.190 0.000 2.546 183 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 183 S C -0.212 174.475 174.600 0.144 0.000 1.121 183 S CA -0.709 57.568 58.200 0.128 0.000 0.887 183 S CB 1.880 65.113 63.200 0.054 0.000 1.094 183 S HN 0.696 nan 8.310 nan 0.000 0.474 184 G N 0.978 109.881 108.800 0.171 0.000 2.491 184 G HA2 0.329 4.289 3.960 -0.000 0.000 0.242 184 G HA3 0.329 4.289 3.960 -0.000 0.000 0.242 184 G C 0.909 175.843 174.900 0.058 0.000 1.266 184 G CA -0.892 44.290 45.100 0.137 0.000 0.844 184 G HN 0.952 nan 8.290 nan 0.000 0.571 185 R N 1.009 121.484 120.500 -0.042 0.000 2.293 185 R HA -0.152 4.187 4.340 -0.000 0.000 0.219 185 R C 1.605 177.787 176.300 -0.197 0.000 1.091 185 R CA 1.018 57.032 56.100 -0.144 0.000 1.004 185 R CB -0.414 29.790 30.300 -0.161 0.000 0.865 185 R HN 0.629 nan 8.270 nan 0.000 0.469 186 Y N 0.882 120.993 120.300 -0.316 0.000 2.274 186 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 186 Y C 1.085 176.683 175.900 -0.503 0.000 1.145 186 Y CA 1.432 59.270 58.100 -0.437 0.000 1.203 186 Y CB 0.051 38.199 38.460 -0.520 0.000 0.984 186 Y HN -0.022 nan 8.280 nan 0.000 0.533 187 Y N -1.667 118.579 120.300 -0.089 0.000 2.353 187 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 187 Y C 2.728 178.447 175.900 -0.300 0.000 1.135 187 Y CA 0.900 58.903 58.100 -0.163 0.000 1.176 187 Y CB -0.616 37.808 38.460 -0.060 0.000 1.124 187 Y HN 0.081 nan 8.280 nan 0.000 0.537 188 S N -0.649 114.874 115.700 -0.295 0.000 2.527 188 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 188 S C 0.952 175.169 174.600 -0.637 0.000 0.985 188 S CA 0.555 58.325 58.200 -0.716 0.000 0.921 188 S CB -0.251 61.952 63.200 -1.662 0.000 0.772 188 S HN 0.367 nan 8.310 nan 0.000 0.529 189 M N 2.006 121.353 119.600 -0.422 0.000 3.189 189 M HA 0.353 4.833 4.480 -0.000 0.000 0.365 189 M C -0.770 175.358 176.300 -0.287 0.000 1.447 189 M CA -0.337 54.788 55.300 -0.291 0.000 0.739 189 M CB 0.792 33.243 32.600 -0.248 0.000 1.411 189 M HN 0.093 nan 8.290 nan 0.000 0.494 190 D N 1.126 121.335 120.400 -0.319 0.000 2.344 190 D HA 0.211 4.851 4.640 -0.000 0.000 0.244 190 D C 0.932 177.058 176.300 -0.290 0.000 1.134 190 D CA 0.243 54.030 54.000 -0.355 0.000 0.930 190 D CB 0.894 41.436 40.800 -0.430 0.000 1.175 190 D HN 0.512 nan 8.370 nan 0.000 0.437 191 R N 0.310 120.659 120.500 -0.253 0.000 2.527 191 R HA 0.270 4.610 4.340 -0.000 0.000 0.402 191 R C -0.625 175.565 176.300 -0.184 0.000 0.933 191 R CA -0.392 55.595 56.100 -0.189 0.000 1.171 191 R CB 0.257 30.510 30.300 -0.080 0.000 1.612 191 R HN 0.128 nan 8.270 nan 0.000 0.546 192 D N 1.628 121.884 120.400 -0.240 0.000 2.462 192 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 192 D C -0.391 175.741 176.300 -0.279 0.000 1.173 192 D CA -0.229 53.655 54.000 -0.194 0.000 0.831 192 D CB 0.727 41.445 40.800 -0.136 0.000 1.001 192 D HN 0.112 nan 8.370 nan 0.000 0.499 193 K N 0.627 120.744 120.400 -0.472 0.000 3.069 193 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 193 K C -0.434 175.748 176.600 -0.696 0.000 1.082 193 K CA 0.405 56.239 56.287 -0.755 0.000 0.782 193 K CB -0.663 31.674 32.500 -0.271 0.000 1.230 193 K HN 0.013 nan 8.250 nan 0.000 0.488 194 R N 0.068 120.238 120.500 -0.549 0.000 3.266 194 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 194 R C 0.212 176.346 176.300 -0.277 0.000 1.525 194 R CA -0.078 55.835 56.100 -0.312 0.000 1.364 194 R CB -0.629 29.498 30.300 -0.288 0.000 1.276 194 R HN 0.331 nan 8.270 nan 0.000 0.660 195 W N 0.273 121.571 121.300 -0.003 0.000 2.480 195 W HA -0.140 4.519 4.660 -0.000 0.000 0.257 195 W C 1.038 177.524 176.519 -0.055 0.000 1.235 195 W CA 0.375 57.756 57.345 0.060 0.000 1.218 195 W CB 0.123 29.684 29.460 0.168 0.000 1.131 195 W HN 0.341 nan 8.180 nan 0.000 0.606 196 D N -0.357 120.096 120.400 0.089 0.000 2.149 196 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 196 D C 2.075 178.386 176.300 0.017 0.000 0.972 196 D CA 1.093 55.098 54.000 0.008 0.000 0.835 196 D CB -0.193 40.624 40.800 0.028 0.000 0.966 196 D HN 0.123 nan 8.370 nan 0.000 0.476 197 R N 0.122 120.632 120.500 0.016 0.000 2.070 197 R HA -0.067 4.273 4.340 -0.000 0.000 0.233 197 R C 2.385 178.749 176.300 0.107 0.000 1.137 197 R CA 0.860 57.023 56.100 0.106 0.000 0.945 197 R CB -0.552 29.602 30.300 -0.242 0.000 0.845 197 R HN 0.049 nan 8.270 nan 0.000 0.430 198 V N 1.360 121.274 119.914 0.001 0.000 2.252 198 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 198 V C 2.318 178.445 176.094 0.055 0.000 1.056 198 V CA 2.303 64.644 62.300 0.068 0.000 1.022 198 V CB -0.614 31.363 31.823 0.256 0.000 0.641 198 V HN 0.433 nan 8.190 nan 0.000 0.445 199 E N 0.225 120.301 120.200 -0.207 0.000 2.097 199 E HA -0.318 4.032 4.350 -0.000 0.000 0.196 199 E C 2.269 178.781 176.600 -0.146 0.000 1.000 199 E CA 1.897 57.940 56.400 -0.595 0.000 0.804 199 E CB -0.161 28.891 29.700 -1.080 0.000 0.740 199 E HN 0.556 nan 8.360 nan 0.000 0.454 200 K N -0.215 120.138 120.400 -0.080 0.000 2.044 200 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 200 K C 2.035 178.613 176.600 -0.036 0.000 1.049 200 K CA 1.452 57.702 56.287 -0.062 0.000 0.927 200 K CB -0.219 32.214 32.500 -0.111 0.000 0.713 200 K HN 0.241 nan 8.250 nan 0.000 0.443 201 A N 0.016 122.835 122.820 -0.001 0.000 1.873 201 A HA -0.203 4.116 4.320 -0.000 0.000 0.215 201 A C 2.041 179.657 177.584 0.052 0.000 1.186 201 A CA 1.467 53.493 52.037 -0.018 0.000 0.616 201 A CB -0.913 18.025 19.000 -0.104 0.000 0.823 201 A HN 0.487 nan 8.150 nan 0.000 0.442 202 Y N 0.743 121.034 120.300 -0.015 0.000 2.081 202 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 202 Y C 2.539 178.449 175.900 0.016 0.000 1.163 202 Y CA 2.339 60.434 58.100 -0.007 0.000 1.135 202 Y CB -0.207 38.269 38.460 0.027 0.000 0.970 202 Y HN 0.244 nan 8.280 nan 0.000 0.498 203 R N -0.236 120.401 120.500 0.228 0.000 2.189 203 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 203 R C 2.337 178.718 176.300 0.135 0.000 1.092 203 R CA 0.780 57.047 56.100 0.278 0.000 0.989 203 R CB -0.442 30.040 30.300 0.302 0.000 0.876 203 R HN 0.444 nan 8.270 nan 0.000 0.457 204 A N 0.861 123.718 122.820 0.061 0.000 1.898 204 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 204 A C 2.107 179.724 177.584 0.055 0.000 1.183 204 A CA 0.841 52.914 52.037 0.060 0.000 0.622 204 A CB -0.212 18.817 19.000 0.049 0.000 0.824 204 A HN 0.140 nan 8.150 nan 0.000 0.444 205 M N -0.473 119.130 119.600 0.005 0.000 2.156 205 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 205 M C 2.020 178.226 176.300 -0.157 0.000 1.067 205 M CA 1.901 57.184 55.300 -0.027 0.000 1.131 205 M CB -0.008 32.587 32.600 -0.010 0.000 1.368 205 M HN 0.444 nan 8.290 nan 0.000 0.416 206 V N -3.628 116.058 119.914 -0.380 0.000 3.565 206 V HA 0.004 4.124 4.120 -0.000 0.000 0.260 206 V C 0.838 176.605 176.094 -0.545 0.000 1.231 206 V CA 0.639 62.606 62.300 -0.556 0.000 1.100 206 V CB -0.437 30.801 31.823 -0.975 0.000 0.807 206 V HN 0.416 nan 8.190 nan 0.000 0.454 207 Y N 1.394 121.658 120.300 -0.061 0.000 2.453 207 Y HA 0.651 5.201 4.550 -0.000 0.000 0.247 207 Y C 1.998 177.899 175.900 0.001 0.000 1.124 207 Y CA -0.385 57.709 58.100 -0.010 0.000 1.243 207 Y CB 0.479 38.946 38.460 0.013 0.000 1.213 207 Y HN 0.336 nan 8.280 nan 0.000 0.523 208 G N 1.180 110.050 108.800 0.117 0.000 2.198 208 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 208 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 208 G C -0.141 174.807 174.900 0.081 0.000 1.025 208 G CA 0.158 45.311 45.100 0.089 0.000 0.769 208 G HN 0.398 nan 8.290 nan 0.000 0.507 209 E N -0.212 120.046 120.200 0.097 0.000 2.227 209 E HA 0.587 4.937 4.350 -0.000 0.000 0.282 209 E C 0.662 177.278 176.600 0.026 0.000 1.015 209 E CA 0.369 56.802 56.400 0.056 0.000 0.823 209 E CB 1.428 31.166 29.700 0.064 0.000 1.081 209 E HN 1.216 nan 8.360 nan 0.000 0.396 210 G N 3.112 111.910 108.800 -0.002 0.000 2.351 210 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.353 210 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.353 210 G C -2.980 171.903 174.900 -0.029 0.000 1.358 210 G CA -1.326 43.761 45.100 -0.021 0.000 0.995 210 G HN 0.321 nan 8.290 nan 0.000 0.611 211 P HA 0.279 nan 4.420 nan 0.000 0.261 211 P C 0.353 177.590 177.300 -0.105 0.000 1.183 211 P CA 0.556 63.605 63.100 -0.086 0.000 0.761 211 P CB 0.380 32.111 31.700 0.052 0.000 0.785 212 T N 1.325 115.697 114.554 -0.304 0.000 2.824 212 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 212 T C -0.775 173.662 174.700 -0.438 0.000 0.995 212 T CA -0.617 61.356 62.100 -0.211 0.000 1.009 212 T CB 0.626 69.420 68.868 -0.124 0.000 0.955 212 T HN 0.205 nan 8.240 nan 0.000 0.452 213 Y N -0.019 120.283 120.300 0.003 0.000 2.588 213 Y HA 0.567 5.117 4.550 -0.000 0.000 0.343 213 Y C 1.294 177.199 175.900 0.008 0.000 1.065 213 Y CA -1.409 56.693 58.100 0.003 0.000 1.038 213 Y CB 2.297 40.758 38.460 0.000 0.000 1.297 213 Y HN 0.499 nan 8.280 nan 0.000 0.467 214 R N 0.013 120.616 120.500 0.171 0.000 2.265 214 R HA 0.058 4.398 4.340 -0.000 0.000 0.194 214 R C -0.817 175.537 176.300 0.090 0.000 0.931 214 R CA 0.466 56.626 56.100 0.100 0.000 1.032 214 R CB 0.431 30.770 30.300 0.066 0.000 0.980 214 R HN 0.644 nan 8.270 nan 0.000 0.497 215 D N -0.629 119.834 120.400 0.104 0.000 2.492 215 D HA 0.200 4.840 4.640 -0.000 0.000 0.248 215 D C -2.077 174.227 176.300 0.008 0.000 1.101 215 D CA -2.580 51.450 54.000 0.049 0.000 0.840 215 D CB 2.128 42.948 40.800 0.033 0.000 1.209 215 D HN -0.266 nan 8.370 nan 0.000 0.524 216 P HA -0.160 nan 4.420 nan 0.000 0.215 216 P C 1.518 178.747 177.300 -0.117 0.000 1.157 216 P CA 0.548 63.621 63.100 -0.045 0.000 0.874 216 P CB 0.286 31.983 31.700 -0.005 0.000 0.790 217 L N 0.027 121.196 121.223 -0.089 0.000 2.083 217 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 217 L C 2.352 179.121 176.870 -0.169 0.000 1.083 217 L CA 1.998 56.767 54.840 -0.118 0.000 0.752 217 L CB -1.921 40.096 42.059 -0.069 0.000 0.899 217 L HN 0.209 nan 8.230 nan 0.000 0.433 218 E N -1.622 118.498 120.200 -0.134 0.000 2.204 218 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 218 E C 2.448 178.833 176.600 -0.359 0.000 0.989 218 E CA 1.280 57.606 56.400 -0.123 0.000 0.824 218 E CB -0.942 28.769 29.700 0.018 0.000 0.756 218 E HN 0.465 nan 8.360 nan 0.000 0.477 219 C N 1.026 119.921 119.300 -0.675 0.000 2.436 219 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 219 C C 2.506 177.061 174.990 -0.724 0.000 1.241 219 C CA 0.542 58.690 59.018 -1.450 0.000 1.721 219 C CB -0.909 26.213 27.740 -1.030 0.000 2.043 219 C HN 0.517 nan 8.230 nan 0.000 0.472 220 I N 1.062 121.352 120.570 -0.466 0.000 2.179 220 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 220 I C 2.608 178.390 176.117 -0.558 0.000 1.088 220 I CA 1.682 62.698 61.300 -0.473 0.000 1.357 220 I CB -1.531 36.192 38.000 -0.463 0.000 1.051 220 I HN 0.382 nan 8.210 nan 0.000 0.409 221 E N 0.865 120.838 120.200 -0.379 0.000 2.058 221 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 221 E C 1.823 178.398 176.600 -0.042 0.000 0.997 221 E CA 1.446 57.727 56.400 -0.198 0.000 0.801 221 E CB -0.551 29.094 29.700 -0.091 0.000 0.746 221 E HN 0.421 nan 8.360 nan 0.000 0.450 222 D N -0.560 119.817 120.400 -0.039 0.000 2.117 222 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 222 D C 2.013 178.444 176.300 0.218 0.000 0.987 222 D CA 1.365 55.449 54.000 0.139 0.000 0.829 222 D CB -0.147 40.782 40.800 0.216 0.000 0.961 222 D HN 0.042 nan 8.370 nan 0.000 0.460 223 S N -1.520 114.228 115.700 0.079 0.000 2.356 223 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 223 S C 1.817 176.619 174.600 0.338 0.000 1.032 223 S CA 0.755 59.051 58.200 0.159 0.000 1.005 223 S CB -0.445 62.820 63.200 0.109 0.000 0.867 223 S HN 0.295 nan 8.310 nan 0.000 0.449 224 Y N 1.885 122.294 120.300 0.181 0.000 2.224 224 Y HA 0.030 4.580 4.550 -0.000 0.000 0.289 224 Y C 2.437 178.460 175.900 0.205 0.000 1.146 224 Y CA 0.622 58.890 58.100 0.281 0.000 1.182 224 Y CB -0.815 37.805 38.460 0.267 0.000 0.983 224 Y HN 0.253 nan 8.280 nan 0.000 0.524 225 K N -0.250 120.352 120.400 0.336 0.000 2.103 225 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 225 K C 0.761 177.397 176.600 0.060 0.000 1.048 225 K CA 1.623 58.018 56.287 0.181 0.000 0.930 225 K CB -0.243 32.352 32.500 0.158 0.000 0.716 225 K HN 0.433 nan 8.250 nan 0.000 0.444 226 H N -1.451 117.664 119.070 0.074 0.000 2.538 226 H HA 0.165 4.721 4.556 -0.000 0.000 0.286 226 H C 0.918 176.209 175.328 -0.062 0.000 1.035 226 H CA 0.587 56.644 56.048 0.014 0.000 1.169 226 H CB 0.535 30.308 29.762 0.019 0.000 1.417 226 H HN 0.465 nan 8.280 nan 0.000 0.567 227 G N 0.609 109.399 108.800 -0.016 0.000 2.189 227 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 227 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 227 G C 0.052 174.569 174.900 -0.640 0.000 0.975 227 G CA 0.196 45.111 45.100 -0.307 0.000 0.644 227 G HN 0.265 nan 8.290 nan 0.000 0.537 228 I N 1.419 121.813 120.570 -0.292 0.000 2.301 228 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 228 I C 0.250 176.361 176.117 -0.010 0.000 1.046 228 I CA -1.293 59.901 61.300 -0.177 0.000 1.282 228 I CB -0.327 37.692 38.000 0.032 0.000 1.409 228 I HN -0.031 nan 8.210 nan 0.000 0.484 229 Y N 3.832 124.272 120.300 0.234 0.000 2.519 229 Y HA 0.259 4.809 4.550 -0.000 0.000 0.324 229 Y C 1.568 177.623 175.900 0.258 0.000 1.214 229 Y CA -1.178 57.045 58.100 0.205 0.000 1.260 229 Y CB 0.314 38.777 38.460 0.005 0.000 1.311 229 Y HN 0.469 nan 8.280 nan 0.000 0.505 230 D N 0.257 120.933 120.400 0.462 0.000 2.968 230 D HA -0.355 4.285 4.640 -0.000 0.000 0.215 230 D C 1.833 178.192 176.300 0.097 0.000 1.086 230 D CA 2.401 56.563 54.000 0.269 0.000 0.891 230 D CB -0.402 40.521 40.800 0.204 0.000 1.019 230 D HN 0.851 nan 8.370 nan 0.000 0.494 231 E N -0.561 119.598 120.200 -0.067 0.000 2.130 231 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 231 E C 1.268 177.536 176.600 -0.553 0.000 0.998 231 E CA 1.114 57.260 56.400 -0.423 0.000 0.806 231 E CB -0.200 29.018 29.700 -0.803 0.000 0.738 231 E HN 0.410 nan 8.360 nan 0.000 0.459 232 F N 0.297 120.267 119.950 0.032 0.000 2.641 232 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 232 F C 0.070 175.955 175.800 0.141 0.000 1.098 232 F CA -0.584 57.393 58.000 -0.038 0.000 1.318 232 F CB 0.575 39.420 39.000 -0.258 0.000 1.035 232 F HN -0.223 nan 8.300 nan 0.000 0.551 233 V N 3.274 123.343 119.914 0.258 0.000 2.540 233 V HA -0.114 4.006 4.120 -0.000 0.000 0.297 233 V C 0.736 176.925 176.094 0.157 0.000 1.024 233 V CA -0.336 62.083 62.300 0.199 0.000 1.105 233 V CB 0.345 32.261 31.823 0.154 0.000 0.938 233 V HN 0.207 nan 8.190 nan 0.000 0.482 234 L N 8.236 129.483 121.223 0.040 0.000 2.499 234 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 234 L C -1.920 174.855 176.870 -0.158 0.000 1.195 234 L CA -1.386 53.340 54.840 -0.191 0.000 0.882 234 L CB 0.376 42.353 42.059 -0.136 0.000 1.133 234 L HN 0.478 nan 8.230 nan 0.000 0.483 235 P HA -0.027 nan 4.420 nan 0.000 0.256 235 P C -0.959 176.326 177.300 -0.024 0.000 1.189 235 P CA 0.478 63.510 63.100 -0.115 0.000 0.808 235 P CB 0.336 31.938 31.700 -0.163 0.000 0.793 236 S N 1.779 117.513 115.700 0.057 0.000 2.638 236 S HA 0.568 5.038 4.470 -0.000 0.000 0.298 236 S C -0.119 174.565 174.600 0.139 0.000 1.111 236 S CA -0.766 57.509 58.200 0.125 0.000 1.027 236 S CB 1.388 64.716 63.200 0.215 0.000 1.064 236 S HN 0.069 nan 8.310 nan 0.000 0.525 237 V N 2.756 122.757 119.914 0.145 0.000 2.448 237 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 237 V C -0.253 175.921 176.094 0.134 0.000 1.025 237 V CA -0.698 61.676 62.300 0.123 0.000 0.859 237 V CB 1.294 33.166 31.823 0.081 0.000 0.988 237 V HN 0.742 nan 8.190 nan 0.000 0.431 238 I N 5.487 126.125 120.570 0.113 0.000 2.428 238 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 238 I C 0.056 176.215 176.117 0.069 0.000 1.019 238 I CA -0.393 60.969 61.300 0.104 0.000 1.351 238 I CB 1.475 39.524 38.000 0.081 0.000 1.412 238 I HN 0.506 nan 8.210 nan 0.000 0.513 239 V N 3.509 123.462 119.914 0.064 0.000 2.960 239 V HA 0.616 4.736 4.120 -0.000 0.000 0.315 239 V C 0.042 176.159 176.094 0.038 0.000 1.087 239 V CA -1.124 61.200 62.300 0.039 0.000 0.982 239 V CB 1.906 33.744 31.823 0.024 0.000 1.039 239 V HN 0.722 nan 8.190 nan 0.000 0.437 240 R N 0.515 121.033 120.500 0.029 0.000 2.571 240 R HA 0.300 4.640 4.340 -0.000 0.000 0.259 240 R C 1.328 177.643 176.300 0.026 0.000 1.226 240 R CA 0.121 56.239 56.100 0.030 0.000 1.157 240 R CB 0.467 30.785 30.300 0.029 0.000 1.220 240 R HN 0.985 nan 8.270 nan 0.000 0.605 241 E N 0.912 121.126 120.200 0.024 0.000 2.153 241 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 241 E C 0.629 177.238 176.600 0.016 0.000 0.988 241 E CA 1.811 58.223 56.400 0.020 0.000 0.811 241 E CB 0.002 29.714 29.700 0.019 0.000 0.746 241 E HN 0.580 nan 8.360 nan 0.000 0.466 242 D N -1.292 119.117 120.400 0.016 0.000 2.336 242 D HA 0.059 4.699 4.640 -0.000 0.000 0.229 242 D C 1.331 177.638 176.300 0.011 0.000 1.061 242 D CA 0.722 54.730 54.000 0.013 0.000 0.875 242 D CB 0.123 40.931 40.800 0.015 0.000 0.904 242 D HN 0.344 nan 8.370 nan 0.000 0.525 243 G N 0.215 109.022 108.800 0.010 0.000 2.267 243 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 243 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 243 G C 0.394 175.299 174.900 0.008 0.000 0.998 243 G CA -0.084 45.019 45.100 0.006 0.000 0.620 243 G HN 0.363 nan 8.290 nan 0.000 0.529 244 R N 1.200 121.707 120.500 0.012 0.000 2.594 244 R HA 0.376 4.716 4.340 -0.000 0.000 0.272 244 R C -2.395 173.913 176.300 0.013 0.000 1.074 244 R CA -1.995 54.113 56.100 0.013 0.000 1.105 244 R CB -0.375 29.933 30.300 0.014 0.000 1.008 244 R HN 0.188 nan 8.270 nan 0.000 0.472 245 P HA -0.046 nan 4.420 nan 0.000 0.267 245 P C 1.009 178.299 177.300 -0.016 0.000 1.200 245 P CA -0.024 63.083 63.100 0.011 0.000 0.772 245 P CB 0.519 32.232 31.700 0.020 0.000 0.855 246 V N 1.732 121.633 119.914 -0.020 0.000 2.332 246 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 246 V C 0.997 176.954 176.094 -0.227 0.000 1.055 246 V CA 2.681 64.949 62.300 -0.054 0.000 1.038 246 V CB -0.909 30.910 31.823 -0.007 0.000 0.651 246 V HN 0.848 nan 8.190 nan 0.000 0.450 247 A N -1.207 121.463 122.820 -0.251 0.000 2.590 247 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 247 A C -0.371 177.179 177.584 -0.057 0.000 1.050 247 A CA 0.108 51.917 52.037 -0.379 0.000 0.697 247 A CB 1.185 19.422 19.000 -1.272 0.000 1.277 247 A HN 0.260 nan 8.150 nan 0.000 0.411 248 T N -0.088 114.462 114.554 -0.007 0.000 2.893 248 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 248 T C -0.093 174.578 174.700 -0.048 0.000 1.028 248 T CA -0.776 61.326 62.100 0.003 0.000 0.995 248 T CB 0.925 69.776 68.868 -0.028 0.000 1.051 248 T HN 0.747 nan 8.240 nan 0.000 0.470 249 I N 2.385 122.803 120.570 -0.252 0.000 2.598 249 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 249 I C 0.523 176.588 176.117 -0.087 0.000 1.140 249 I CA 0.070 61.153 61.300 -0.362 0.000 1.420 249 I CB -0.286 37.518 38.000 -0.327 0.000 1.387 249 I HN 0.767 nan 8.210 nan 0.000 0.553 250 Q N 3.281 123.113 119.800 0.053 0.000 2.572 250 Q HA 0.348 4.688 4.340 -0.000 0.000 0.284 250 Q C -0.926 175.154 176.000 0.134 0.000 1.091 250 Q CA -0.956 54.896 55.803 0.082 0.000 0.840 250 Q CB 1.372 30.172 28.738 0.104 0.000 1.433 250 Q HN 0.455 nan 8.270 nan 0.000 0.471 251 D N 1.468 121.946 120.400 0.130 0.000 2.472 251 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 251 D C 0.042 176.476 176.300 0.224 0.000 1.141 251 D CA 0.990 55.096 54.000 0.177 0.000 0.875 251 D CB 0.223 41.128 40.800 0.174 0.000 1.192 251 D HN 0.474 nan 8.370 nan 0.000 0.450 252 N N 0.773 119.647 118.700 0.291 0.000 2.732 252 N HA -0.198 4.541 4.740 -0.000 0.000 0.250 252 N C -0.632 175.134 175.510 0.428 0.000 1.097 252 N CA 0.759 54.035 53.050 0.376 0.000 0.812 252 N CB -0.510 38.140 38.487 0.272 0.000 1.148 252 N HN 0.498 nan 8.380 nan 0.000 0.572 253 D N 0.214 120.811 120.400 0.328 0.000 2.377 253 D HA 0.524 5.164 4.640 -0.000 0.000 0.245 253 D C 0.505 176.994 176.300 0.316 0.000 1.196 253 D CA 0.181 54.381 54.000 0.334 0.000 0.962 253 D CB 0.847 41.872 40.800 0.375 0.000 1.127 253 D HN 0.293 nan 8.370 nan 0.000 0.471 254 A N 0.867 123.846 122.820 0.266 0.000 2.340 254 A HA 0.725 5.045 4.320 -0.000 0.000 0.331 254 A C -0.555 177.071 177.584 0.070 0.000 1.140 254 A CA -0.548 51.594 52.037 0.175 0.000 0.801 254 A CB 0.754 19.802 19.000 0.081 0.000 1.234 254 A HN 0.493 nan 8.150 nan 0.000 0.469 255 I N 1.958 122.484 120.570 -0.072 0.000 2.499 255 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 255 I C -1.057 174.816 176.117 -0.407 0.000 1.048 255 I CA -0.168 60.895 61.300 -0.396 0.000 1.062 255 I CB 1.988 39.474 38.000 -0.856 0.000 1.238 255 I HN 0.497 nan 8.210 nan 0.000 0.426 256 I N 6.186 126.610 120.570 -0.243 0.000 2.382 256 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 256 I C -0.934 175.250 176.117 0.112 0.000 1.007 256 I CA -0.563 60.727 61.300 -0.017 0.000 1.142 256 I CB 1.587 39.640 38.000 0.088 0.000 1.289 256 I HN 0.399 nan 8.210 nan 0.000 0.453 257 F N 8.824 128.761 119.950 -0.022 0.000 2.377 257 F HA 0.196 4.723 4.527 -0.000 0.000 0.360 257 F C 0.478 176.444 175.800 0.277 0.000 1.147 257 F CA -1.540 56.560 58.000 0.166 0.000 1.170 257 F CB 0.112 39.346 39.000 0.391 0.000 1.339 257 F HN 0.385 nan 8.300 nan 0.000 0.552 258 Y N 1.734 122.371 120.300 0.561 0.000 2.550 258 Y HA 0.332 4.882 4.550 -0.000 0.000 0.351 258 Y C -0.408 175.669 175.900 0.295 0.000 1.160 258 Y CA -0.878 57.468 58.100 0.409 0.000 1.337 258 Y CB -1.178 37.475 38.460 0.322 0.000 1.196 258 Y HN 0.258 nan 8.280 nan 0.000 0.498 259 N N 1.214 119.943 118.700 0.048 0.000 2.430 259 N HA 0.234 4.974 4.740 -0.000 0.000 0.292 259 N C -0.318 175.235 175.510 0.071 0.000 1.051 259 N CA -0.885 52.043 53.050 -0.203 0.000 0.917 259 N CB 0.561 38.725 38.487 -0.539 0.000 1.164 259 N HN 0.357 nan 8.380 nan 0.000 0.484 260 F N -0.647 119.446 119.950 0.237 0.000 2.678 260 F HA 0.467 4.993 4.527 -0.000 0.000 0.305 260 F C 0.587 176.535 175.800 0.247 0.000 1.090 260 F CA -0.667 57.493 58.000 0.267 0.000 1.272 260 F CB -0.098 39.024 39.000 0.202 0.000 1.060 260 F HN 0.142 nan 8.300 nan 0.000 0.576 261 R N 2.974 123.625 120.500 0.252 0.000 2.346 261 R HA 0.360 4.700 4.340 -0.000 0.000 0.311 261 R C -1.919 174.510 176.300 0.215 0.000 0.983 261 R CA -1.850 54.384 56.100 0.224 0.000 0.880 261 R CB 1.394 31.635 30.300 -0.099 0.000 1.100 261 R HN -0.115 nan 8.270 nan 0.000 0.453 262 P HA -0.112 nan 4.420 nan 0.000 0.216 262 P C 0.377 177.672 177.300 -0.009 0.000 1.156 262 P CA 1.032 64.245 63.100 0.188 0.000 0.855 262 P CB 0.083 31.964 31.700 0.303 0.000 0.786 263 D N 1.133 121.612 120.400 0.132 0.000 2.157 263 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 263 D C 1.687 177.977 176.300 -0.017 0.000 1.004 263 D CA 1.549 55.563 54.000 0.022 0.000 0.854 263 D CB -1.163 39.734 40.800 0.161 0.000 0.936 263 D HN 0.199 nan 8.370 nan 0.000 0.446 264 R N -0.405 120.123 120.500 0.048 0.000 2.334 264 R HA 0.421 4.761 4.340 -0.000 0.000 0.220 264 R C 1.433 177.667 176.300 -0.109 0.000 0.917 264 R CA 0.487 56.558 56.100 -0.049 0.000 1.073 264 R CB 0.396 30.645 30.300 -0.084 0.000 1.056 264 R HN 0.322 nan 8.270 nan 0.000 0.506 265 A N 0.143 122.814 122.820 -0.248 0.000 2.108 265 A HA 0.131 4.451 4.320 -0.000 0.000 0.206 265 A C 1.756 179.177 177.584 -0.272 0.000 1.212 265 A CA -0.062 51.728 52.037 -0.412 0.000 0.843 265 A CB 0.157 18.230 19.000 -1.546 0.000 0.902 265 A HN 0.110 nan 8.150 nan 0.000 0.477 266 I N 0.137 120.555 120.570 -0.253 0.000 2.163 266 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 266 I C 2.722 178.873 176.117 0.057 0.000 1.085 266 I CA 1.711 62.969 61.300 -0.070 0.000 1.347 266 I CB -0.425 37.524 38.000 -0.086 0.000 1.044 266 I HN 0.398 nan 8.210 nan 0.000 0.408 267 Q N 0.239 120.057 119.800 0.029 0.000 2.014 267 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 267 Q C 2.396 178.547 176.000 0.252 0.000 0.993 267 Q CA 2.148 58.025 55.803 0.123 0.000 0.850 267 Q CB -0.311 28.299 28.738 -0.212 0.000 0.916 267 Q HN 0.465 nan 8.270 nan 0.000 0.417 268 I N 0.052 120.730 120.570 0.179 0.000 2.493 268 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 268 I C 1.952 178.300 176.117 0.385 0.000 1.160 268 I CA 1.133 62.592 61.300 0.264 0.000 1.445 268 I CB 0.010 38.086 38.000 0.126 0.000 1.086 268 I HN 0.013 nan 8.210 nan 0.000 0.433 269 S N 0.384 116.274 115.700 0.316 0.000 2.383 269 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 269 S C 1.743 176.311 174.600 -0.053 0.000 1.026 269 S CA 1.646 59.952 58.200 0.177 0.000 0.981 269 S CB -0.549 62.834 63.200 0.304 0.000 0.818 269 S HN 0.607 nan 8.310 nan 0.000 0.472 270 N N 0.410 119.131 118.700 0.035 0.000 2.171 270 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 270 N C 1.592 176.906 175.510 -0.327 0.000 1.021 270 N CA 1.504 54.529 53.050 -0.042 0.000 0.854 270 N CB -0.124 38.451 38.487 0.147 0.000 0.994 270 N HN 0.262 nan 8.380 nan 0.000 0.426 271 T N 0.074 114.361 114.554 -0.445 0.000 2.778 271 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 271 T C 1.285 175.473 174.700 -0.853 0.000 1.050 271 T CA 1.178 62.567 62.100 -1.185 0.000 1.137 271 T CB -0.306 68.149 68.868 -0.689 0.000 0.860 271 T HN 0.188 nan 8.240 nan 0.000 0.468 272 F N 1.248 121.023 119.950 -0.292 0.000 2.262 272 F HA 0.058 4.584 4.527 -0.000 0.000 0.292 272 F C 2.868 178.545 175.800 -0.205 0.000 1.081 272 F CA 1.146 59.080 58.000 -0.110 0.000 1.355 272 F CB -0.383 38.649 39.000 0.053 0.000 1.069 272 F HN 0.183 nan 8.300 nan 0.000 0.506 273 T N -3.505 110.956 114.554 -0.155 0.000 3.037 273 T HA 0.100 4.450 4.350 -0.000 0.000 0.251 273 T C 0.560 175.181 174.700 -0.133 0.000 1.079 273 T CA -0.193 61.811 62.100 -0.160 0.000 1.067 273 T CB -0.784 67.919 68.868 -0.275 0.000 0.948 273 T HN 0.034 nan 8.240 nan 0.000 0.496 274 N N 2.912 121.510 118.700 -0.170 0.000 2.416 274 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 274 N C 1.060 176.521 175.510 -0.081 0.000 1.195 274 N CA -0.395 52.594 53.050 -0.102 0.000 0.943 274 N CB 0.868 39.339 38.487 -0.027 0.000 1.115 274 N HN 0.429 nan 8.380 nan 0.000 0.481 275 E N 2.333 122.504 120.200 -0.049 0.000 2.035 275 E HA -0.219 4.131 4.350 -0.000 0.000 0.204 275 E C 0.098 176.687 176.600 -0.019 0.000 1.025 275 E CA 1.380 57.763 56.400 -0.028 0.000 0.835 275 E CB -0.339 29.346 29.700 -0.025 0.000 0.764 275 E HN 0.671 nan 8.360 nan 0.000 0.457 276 D N 0.313 120.697 120.400 -0.027 0.000 2.373 276 D HA 0.304 4.944 4.640 -0.000 0.000 0.227 276 D C -1.080 175.198 176.300 -0.038 0.000 1.091 276 D CA -0.580 53.396 54.000 -0.040 0.000 0.840 276 D CB 0.767 41.532 40.800 -0.057 0.000 1.060 276 D HN -0.014 nan 8.370 nan 0.000 0.502 277 F N 2.064 121.844 119.950 -0.283 0.000 2.518 277 F HA 0.351 4.878 4.527 0.000 0.000 0.323 277 F C 0.844 176.381 175.800 -0.438 0.000 1.129 277 F CA -0.780 56.972 58.000 -0.414 0.000 0.920 277 F CB 1.862 40.530 39.000 -0.554 0.000 1.160 277 F HN 0.152 nan 8.300 nan 0.000 0.440 278 R N 2.468 122.356 120.500 -1.020 0.000 2.287 278 R HA 0.036 4.376 4.340 -0.000 0.000 0.197 278 R C 1.311 177.007 176.300 -1.007 0.000 0.900 278 R CA 0.070 55.689 56.100 -0.803 0.000 1.052 278 R CB 0.105 30.103 30.300 -0.503 0.000 1.117 278 R HN 0.576 nan 8.270 nan 0.000 0.568 279 E N 1.522 120.745 120.200 -1.629 0.000 2.197 279 E HA -0.192 4.158 4.350 -0.000 0.000 0.205 279 E C 0.788 176.999 176.600 -0.650 0.000 1.029 279 E CA 1.585 57.122 56.400 -1.438 0.000 0.828 279 E CB -0.347 27.808 29.700 -2.574 0.000 0.737 279 E HN 0.380 nan 8.360 nan 0.000 0.464 280 F N -2.263 117.312 119.950 -0.624 0.000 2.807 280 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 280 F C -1.258 174.459 175.800 -0.139 0.000 1.162 280 F CA -1.577 56.282 58.000 -0.235 0.000 0.910 280 F CB 1.050 40.008 39.000 -0.070 0.000 1.314 280 F HN -0.383 nan 8.300 nan 0.000 0.454 281 D N 1.330 121.866 120.400 0.227 0.000 2.325 281 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 281 D C 0.598 177.039 176.300 0.234 0.000 1.196 281 D CA -0.060 54.009 54.000 0.116 0.000 0.866 281 D CB 1.142 41.999 40.800 0.094 0.000 1.101 281 D HN 0.643 nan 8.370 nan 0.000 0.476 282 R N 2.169 122.668 120.500 -0.002 0.000 2.323 282 R HA 0.238 4.578 4.340 -0.000 0.000 0.198 282 R C 0.965 177.486 176.300 0.368 0.000 0.988 282 R CA 0.372 56.482 56.100 0.017 0.000 1.041 282 R CB -0.044 29.905 30.300 -0.586 0.000 0.926 282 R HN 0.654 nan 8.270 nan 0.000 0.476 283 G N 1.390 110.354 108.800 0.272 0.000 2.764 283 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 283 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 283 G C -1.794 173.295 174.900 0.316 0.000 1.258 283 G CA -0.770 44.481 45.100 0.251 0.000 0.846 283 G HN -0.019 nan 8.290 nan 0.000 0.596 284 P HA -0.092 nan 4.420 nan 0.000 0.218 284 P C 1.220 178.574 177.300 0.089 0.000 1.148 284 P CA 1.312 64.489 63.100 0.128 0.000 0.822 284 P CB 0.166 31.906 31.700 0.067 0.000 0.784 285 K N -0.329 120.171 120.400 0.166 0.000 2.437 285 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 285 K C 0.565 177.259 176.600 0.157 0.000 1.024 285 K CA -0.259 56.111 56.287 0.138 0.000 1.148 285 K CB -0.508 32.105 32.500 0.187 0.000 0.860 285 K HN 0.457 nan 8.250 nan 0.000 0.515 286 H N 0.487 119.690 119.070 0.221 0.000 2.948 286 H HA 0.072 4.628 4.556 -0.000 0.000 0.351 286 H C -2.459 172.889 175.328 0.033 0.000 1.079 286 H CA -1.486 54.635 56.048 0.122 0.000 1.407 286 H CB -0.415 29.464 29.762 0.195 0.000 1.373 286 H HN -0.100 nan 8.280 nan 0.000 0.605 287 P HA 0.128 nan 4.420 nan 0.000 0.268 287 P C -0.822 176.541 177.300 0.106 0.000 1.204 287 P CA -0.053 63.092 63.100 0.076 0.000 0.768 287 P CB 0.900 32.651 31.700 0.084 0.000 0.842 288 K N 0.907 121.308 120.400 0.002 0.000 2.395 288 K HA 0.384 4.704 4.320 -0.000 0.000 0.245 288 K C -0.089 176.480 176.600 -0.052 0.000 1.017 288 K CA -0.744 55.461 56.287 -0.137 0.000 0.852 288 K CB 0.725 32.968 32.500 -0.429 0.000 1.311 288 K HN 0.454 nan 8.250 nan 0.000 0.452 289 H N -0.703 118.429 119.070 0.104 0.000 2.820 289 H HA -0.187 4.369 4.556 -0.000 0.000 0.295 289 H C -0.905 174.513 175.328 0.150 0.000 1.187 289 H CA 0.214 56.328 56.048 0.110 0.000 1.144 289 H CB -1.805 28.018 29.762 0.102 0.000 1.354 289 H HN 0.188 nan 8.280 nan 0.000 0.395 290 L N 0.382 121.741 121.223 0.227 0.000 2.367 290 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 290 L C 0.743 177.759 176.870 0.242 0.000 1.129 290 L CA -0.202 54.793 54.840 0.258 0.000 0.839 290 L CB 0.191 42.434 42.059 0.307 0.000 1.133 290 L HN 0.137 nan 8.230 nan 0.000 0.453 291 F N 4.496 124.459 119.950 0.022 0.000 2.464 291 F HA 0.239 4.766 4.527 0.000 0.000 0.353 291 F C -0.285 175.611 175.800 0.160 0.000 1.191 291 F CA -0.507 57.499 58.000 0.009 0.000 1.147 291 F CB -0.054 38.731 39.000 -0.359 0.000 1.294 291 F HN 0.166 nan 8.300 nan 0.000 0.583 292 F N 5.849 125.887 119.950 0.148 0.000 2.411 292 F HA 0.533 5.060 4.527 0.000 0.000 0.355 292 F C -0.846 175.109 175.800 0.257 0.000 1.117 292 F CA -0.530 57.577 58.000 0.178 0.000 1.139 292 F CB 0.803 39.866 39.000 0.105 0.000 1.120 292 F HN 0.033 nan 8.300 nan 0.000 0.493 293 V N 5.648 125.613 119.914 0.085 0.000 2.448 293 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 293 V C -0.666 175.550 176.094 0.203 0.000 1.025 293 V CA -0.805 61.646 62.300 0.253 0.000 0.859 293 V CB 1.372 33.388 31.823 0.320 0.000 0.988 293 V HN 0.860 nan 8.190 nan 0.000 0.431 294 C N 5.284 124.712 119.300 0.213 0.000 2.341 294 C HA 0.344 4.804 4.460 -0.000 0.000 0.338 294 C C 1.569 176.555 174.990 -0.008 0.000 1.257 294 C CA -0.526 58.488 59.018 -0.006 0.000 1.883 294 C CB 0.955 28.339 27.740 -0.593 0.000 2.334 294 C HN 0.908 nan 8.230 nan 0.000 0.524 295 L N 3.149 124.454 121.223 0.136 0.000 2.042 295 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 295 L C 1.495 178.528 176.870 0.272 0.000 1.076 295 L CA 2.265 57.320 54.840 0.358 0.000 0.749 295 L CB -0.440 41.933 42.059 0.523 0.000 0.893 295 L HN 0.982 nan 8.230 nan 0.000 0.432 296 T N -4.796 109.773 114.554 0.026 0.000 2.804 296 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 296 T C -0.352 174.229 174.700 -0.199 0.000 1.099 296 T CA -0.724 61.419 62.100 0.071 0.000 1.011 296 T CB 0.816 69.818 68.868 0.224 0.000 1.291 296 T HN 0.164 nan 8.240 nan 0.000 0.523 297 H N 0.618 119.647 119.070 -0.068 0.000 2.848 297 H HA 0.204 4.760 4.556 -0.000 0.000 0.317 297 H C -0.370 174.996 175.328 0.062 0.000 1.046 297 H CA -0.112 55.899 56.048 -0.061 0.000 1.470 297 H CB 0.245 30.052 29.762 0.074 0.000 1.483 297 H HN 0.498 nan 8.280 nan 0.000 0.548 298 F N 2.263 121.988 119.950 -0.375 0.000 2.315 298 F HA 0.148 4.675 4.527 -0.000 0.000 0.284 298 F C 1.246 176.716 175.800 -0.551 0.000 1.049 298 F CA 0.166 57.982 58.000 -0.306 0.000 1.323 298 F CB -0.152 38.775 39.000 -0.122 0.000 1.113 298 F HN 0.391 nan 8.300 nan 0.000 0.544 299 S N -1.535 113.869 115.700 -0.494 0.000 2.611 299 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 299 S C 0.163 174.729 174.600 -0.057 0.000 1.131 299 S CA -0.477 57.542 58.200 -0.302 0.000 0.826 299 S CB 1.089 64.215 63.200 -0.124 0.000 1.095 299 S HN -0.030 nan 8.310 nan 0.000 0.461 300 E N 0.851 121.131 120.200 0.135 0.000 2.204 300 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 300 E C 2.021 178.654 176.600 0.054 0.000 0.989 300 E CA 2.015 58.506 56.400 0.152 0.000 0.824 300 E CB -0.290 29.485 29.700 0.125 0.000 0.756 300 E HN 0.724 nan 8.360 nan 0.000 0.477 301 T N -2.198 112.371 114.554 0.025 0.000 2.821 301 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 301 T C 1.023 175.717 174.700 -0.011 0.000 1.046 301 T CA 0.679 62.783 62.100 0.005 0.000 1.139 301 T CB -0.502 68.373 68.868 0.010 0.000 0.871 301 T HN -0.094 nan 8.240 nan 0.000 0.454 302 V N 2.972 122.883 119.914 -0.004 0.000 2.416 302 V HA 0.404 4.524 4.120 -0.000 0.000 0.267 302 V C 1.146 177.203 176.094 -0.063 0.000 1.007 302 V CA -0.454 61.829 62.300 -0.029 0.000 1.102 302 V CB -1.170 30.690 31.823 0.062 0.000 1.035 302 V HN 0.662 nan 8.190 nan 0.000 0.473 303 A N 5.006 127.763 122.820 -0.106 0.000 2.899 303 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 303 A C 0.895 178.376 177.584 -0.171 0.000 1.715 303 A CA 0.671 52.628 52.037 -0.132 0.000 1.393 303 A CB -0.749 18.183 19.000 -0.114 0.000 1.070 303 A HN 1.124 nan 8.150 nan 0.000 0.587 304 G N 0.129 108.813 108.800 -0.193 0.000 2.600 304 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 304 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 304 G C -1.240 173.454 174.900 -0.344 0.000 1.408 304 G CA -0.671 44.306 45.100 -0.204 0.000 0.782 304 G HN 0.288 nan 8.290 nan 0.000 0.482 305 Y N -1.086 119.221 120.300 0.011 0.000 2.354 305 Y HA 0.571 5.121 4.550 -0.000 0.000 0.322 305 Y C 0.449 176.358 175.900 0.014 0.000 1.253 305 Y CA -0.649 57.440 58.100 -0.018 0.000 1.272 305 Y CB 2.060 40.484 38.460 -0.060 0.000 1.255 305 Y HN 0.218 nan 8.280 nan 0.000 0.500 306 V N 2.423 122.416 119.914 0.132 0.000 2.350 306 V HA 0.334 4.453 4.120 -0.000 0.000 0.285 306 V C 0.587 176.647 176.094 -0.058 0.000 1.014 306 V CA -0.389 61.931 62.300 0.035 0.000 0.831 306 V CB 0.825 32.677 31.823 0.047 0.000 1.000 306 V HN 1.077 nan 8.190 nan 0.000 0.433 307 A N 4.970 127.705 122.820 -0.143 0.000 1.858 307 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 307 A C 0.701 177.886 177.584 -0.664 0.000 1.190 307 A CA 1.582 53.300 52.037 -0.530 0.000 0.617 307 A CB -0.212 18.352 19.000 -0.725 0.000 0.827 307 A HN 0.598 nan 8.150 nan 0.000 0.443 308 F N 1.430 121.301 119.950 -0.131 0.000 2.308 308 F HA 0.290 4.817 4.527 -0.000 0.000 0.370 308 F C 0.260 176.051 175.800 -0.015 0.000 1.100 308 F CA -0.887 57.073 58.000 -0.066 0.000 1.108 308 F CB 1.053 40.044 39.000 -0.015 0.000 1.293 308 F HN -0.045 nan 8.300 nan 0.000 0.478 309 K N 3.772 124.209 120.400 0.061 0.000 2.414 309 K HA 0.206 4.526 4.320 -0.000 0.000 0.272 309 K C -2.251 174.406 176.600 0.095 0.000 0.993 309 K CA -1.196 55.124 56.287 0.056 0.000 0.964 309 K CB 0.194 32.698 32.500 0.006 0.000 0.925 309 K HN 0.276 nan 8.250 nan 0.000 0.487 310 P HA 0.242 nan 4.420 nan 0.000 0.278 310 P C -0.742 176.588 177.300 0.050 0.000 1.258 310 P CA -0.494 62.653 63.100 0.078 0.000 0.811 310 P CB 0.768 32.508 31.700 0.068 0.000 1.063 311 T N 0.766 115.359 114.554 0.065 0.000 2.841 311 T HA 0.280 4.630 4.350 -0.000 0.000 0.285 311 T C -0.042 174.683 174.700 0.043 0.000 0.991 311 T CA -0.504 61.626 62.100 0.050 0.000 0.966 311 T CB 0.294 69.203 68.868 0.067 0.000 0.962 311 T HN 0.302 nan 8.240 nan 0.000 0.438 312 N N 1.989 120.704 118.700 0.026 0.000 2.407 312 N HA 0.139 4.879 4.740 -0.000 0.000 0.250 312 N C -0.634 174.897 175.510 0.035 0.000 1.236 312 N CA 0.011 53.074 53.050 0.023 0.000 0.879 312 N CB 0.476 38.974 38.487 0.017 0.000 1.088 312 N HN 0.412 nan 8.380 nan 0.000 0.450 313 L N 2.841 124.086 121.223 0.037 0.000 2.313 313 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 313 L C -0.767 176.136 176.870 0.056 0.000 1.028 313 L CA -0.673 54.195 54.840 0.047 0.000 0.871 313 L CB 0.590 42.678 42.059 0.049 0.000 1.242 313 L HN 0.489 nan 8.230 nan 0.000 0.434 314 D N 3.499 123.928 120.400 0.048 0.000 2.255 314 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 314 D C 0.328 176.652 176.300 0.041 0.000 1.078 314 D CA -0.064 53.967 54.000 0.052 0.000 0.896 314 D CB 1.104 41.928 40.800 0.039 0.000 1.194 314 D HN 0.323 nan 8.370 nan 0.000 0.429 315 N N 0.807 119.530 118.700 0.039 0.000 2.756 315 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 315 N C -0.338 175.163 175.510 -0.015 0.000 1.062 315 N CA 0.657 53.709 53.050 0.003 0.000 0.696 315 N CB -1.338 37.153 38.487 0.006 0.000 0.946 315 N HN 0.605 nan 8.380 nan 0.000 0.548 316 T N -2.627 111.922 114.554 -0.008 0.000 2.828 316 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 316 T C 1.878 176.522 174.700 -0.093 0.000 1.019 316 T CA -0.732 61.362 62.100 -0.010 0.000 1.031 316 T CB 1.438 70.340 68.868 0.057 0.000 1.001 316 T HN 0.181 nan 8.240 nan 0.000 0.531 317 I N 1.241 121.767 120.570 -0.074 0.000 2.315 317 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 317 I C 2.407 178.403 176.117 -0.203 0.000 1.125 317 I CA 2.048 63.282 61.300 -0.111 0.000 1.392 317 I CB -0.972 36.986 38.000 -0.069 0.000 1.065 317 I HN 0.991 nan 8.210 nan 0.000 0.424 318 G N -0.166 108.488 108.800 -0.244 0.000 2.422 318 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 318 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 318 G C 1.551 175.761 174.900 -1.149 0.000 1.146 318 G CA 0.793 45.616 45.100 -0.463 0.000 0.769 318 G HN 0.502 nan 8.290 nan 0.000 0.547 319 E N -0.263 119.175 120.200 -1.269 0.000 2.107 319 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 319 E C 2.628 178.993 176.600 -0.391 0.000 0.982 319 E CA 0.574 56.353 56.400 -1.034 0.000 0.809 319 E CB 0.049 29.491 29.700 -0.429 0.000 0.756 319 E HN 0.268 nan 8.360 nan 0.000 0.459 320 V N 1.310 121.080 119.914 -0.239 0.000 2.453 320 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 320 V C 2.363 178.448 176.094 -0.015 0.000 1.048 320 V CA 1.148 63.411 62.300 -0.060 0.000 1.049 320 V CB -0.325 31.453 31.823 -0.074 0.000 0.672 320 V HN 0.325 nan 8.190 nan 0.000 0.457 321 L N -0.291 120.859 121.223 -0.121 0.000 2.017 321 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 321 L C 2.736 179.590 176.870 -0.027 0.000 1.073 321 L CA 1.954 56.751 54.840 -0.072 0.000 0.745 321 L CB -0.666 41.336 42.059 -0.095 0.000 0.894 321 L HN 0.380 nan 8.230 nan 0.000 0.432 322 S N -0.608 115.025 115.700 -0.113 0.000 2.368 322 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 322 S C 1.950 176.546 174.600 -0.006 0.000 1.030 322 S CA 1.470 59.641 58.200 -0.049 0.000 0.999 322 S CB -0.101 63.051 63.200 -0.081 0.000 0.844 322 S HN 0.394 nan 8.310 nan 0.000 0.459 323 Q N -0.458 119.332 119.800 -0.017 0.000 2.234 323 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 323 Q C 0.856 176.790 176.000 -0.110 0.000 0.980 323 Q CA 1.256 57.038 55.803 -0.035 0.000 0.869 323 Q CB -0.090 28.638 28.738 -0.016 0.000 0.912 323 Q HN 0.692 nan 8.270 nan 0.000 0.436 324 H N -1.494 117.551 119.070 -0.041 0.000 2.524 324 H HA 0.181 4.737 4.556 -0.000 0.000 0.299 324 H C 0.707 176.024 175.328 -0.018 0.000 1.074 324 H CA 0.342 56.373 56.048 -0.028 0.000 1.115 324 H CB 0.447 30.189 29.762 -0.032 0.000 1.522 324 H HN 0.417 nan 8.280 nan 0.000 0.543 325 G N 1.591 110.418 108.800 0.045 0.000 2.233 325 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.270 325 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.270 325 G C 0.319 175.247 174.900 0.047 0.000 1.011 325 G CA 0.208 45.329 45.100 0.035 0.000 0.762 325 G HN 0.329 nan 8.290 nan 0.000 0.511 326 L N -1.027 120.231 121.223 0.057 0.000 2.421 326 L HA 0.539 4.879 4.340 -0.000 0.000 0.263 326 L C 1.183 178.093 176.870 0.066 0.000 1.122 326 L CA -0.772 54.098 54.840 0.051 0.000 0.804 326 L CB 0.945 43.027 42.059 0.039 0.000 1.150 326 L HN 0.091 nan 8.230 nan 0.000 0.457 327 R N 1.726 122.279 120.500 0.088 0.000 2.294 327 R HA 0.292 4.632 4.340 -0.000 0.000 0.319 327 R C -0.820 175.627 176.300 0.244 0.000 0.984 327 R CA -0.479 55.716 56.100 0.159 0.000 0.861 327 R CB 1.678 32.048 30.300 0.116 0.000 1.104 327 R HN 0.620 nan 8.270 nan 0.000 0.451 328 Q N 2.912 122.845 119.800 0.223 0.000 2.387 328 Q HA 0.609 4.949 4.340 -0.000 0.000 0.273 328 Q C -1.493 174.465 176.000 -0.069 0.000 1.089 328 Q CA -1.114 54.746 55.803 0.095 0.000 0.824 328 Q CB 2.314 31.072 28.738 0.033 0.000 1.367 328 Q HN 0.382 nan 8.270 nan 0.000 0.443 329 L N 0.927 121.955 121.223 -0.326 0.000 2.408 329 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 329 L C -1.591 175.121 176.870 -0.263 0.000 0.986 329 L CA -0.504 54.020 54.840 -0.526 0.000 0.820 329 L CB 2.182 43.503 42.059 -1.230 0.000 1.303 329 L HN 0.646 nan 8.230 nan 0.000 0.411 330 R N 5.896 126.295 120.500 -0.169 0.000 2.343 330 R HA 0.627 4.967 4.340 -0.000 0.000 0.320 330 R C -1.216 175.036 176.300 -0.080 0.000 0.956 330 R CA -0.529 55.504 56.100 -0.112 0.000 0.836 330 R CB 1.742 31.978 30.300 -0.107 0.000 1.151 330 R HN 0.852 nan 8.270 nan 0.000 0.450 331 I N 0.668 121.195 120.570 -0.071 0.000 2.686 331 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 331 I C -1.428 174.682 176.117 -0.011 0.000 1.114 331 I CA -0.376 60.913 61.300 -0.019 0.000 1.038 331 I CB 2.004 39.967 38.000 -0.062 0.000 1.238 331 I HN 0.813 nan 8.210 nan 0.000 0.420 332 A N 5.239 128.105 122.820 0.076 0.000 2.549 332 A HA 0.474 4.794 4.320 -0.000 0.000 0.291 332 A C -1.572 176.086 177.584 0.123 0.000 1.034 332 A CA -0.696 51.382 52.037 0.068 0.000 0.655 332 A CB 1.016 20.066 19.000 0.083 0.000 1.299 332 A HN 0.806 nan 8.150 nan 0.000 0.427 333 E N 0.354 120.600 120.200 0.077 0.000 2.283 333 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 333 E C 0.683 177.330 176.600 0.079 0.000 1.045 333 E CA 0.085 56.518 56.400 0.055 0.000 0.884 333 E CB 0.710 30.422 29.700 0.019 0.000 1.106 333 E HN 0.567 nan 8.360 nan 0.000 0.408 334 T N 1.792 116.367 114.554 0.036 0.000 2.502 334 T HA -0.316 4.034 4.350 -0.000 0.000 0.238 334 T C 1.342 176.103 174.700 0.101 0.000 1.324 334 T CA 2.150 64.275 62.100 0.041 0.000 1.111 334 T CB -0.636 68.239 68.868 0.013 0.000 0.835 334 T HN 0.606 nan 8.240 nan 0.000 0.449 335 E N 0.865 121.110 120.200 0.075 0.000 2.169 335 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 335 E C 1.806 178.538 176.600 0.220 0.000 1.016 335 E CA 1.226 57.692 56.400 0.111 0.000 0.817 335 E CB -0.127 29.581 29.700 0.014 0.000 0.736 335 E HN 0.419 nan 8.360 nan 0.000 0.462 336 K N -0.604 119.922 120.400 0.210 0.000 2.387 336 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 336 K C 1.316 178.075 176.600 0.265 0.000 1.030 336 K CA -0.279 56.208 56.287 0.333 0.000 1.099 336 K CB -0.026 32.567 32.500 0.155 0.000 0.863 336 K HN 0.154 nan 8.250 nan 0.000 0.529 337 Y N 2.842 123.181 120.300 0.065 0.000 2.224 337 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 337 Y C -1.082 174.784 175.900 -0.056 0.000 1.146 337 Y CA 1.398 59.498 58.100 0.000 0.000 1.182 337 Y CB -0.623 37.825 38.460 -0.020 0.000 0.983 337 Y HN 0.042 nan 8.280 nan 0.000 0.524 338 P HA -0.085 nan 4.420 nan 0.000 0.223 338 P C 0.528 177.584 177.300 -0.405 0.000 1.151 338 P CA 2.010 64.898 63.100 -0.353 0.000 0.787 338 P CB -0.043 31.396 31.700 -0.435 0.000 0.788 339 H N -1.852 117.206 119.070 -0.021 0.000 2.465 339 H HA 0.069 4.625 4.556 -0.000 0.000 0.289 339 H C 1.781 177.025 175.328 -0.140 0.000 1.022 339 H CA 0.383 56.398 56.048 -0.055 0.000 1.340 339 H CB -0.791 28.648 29.762 -0.539 0.000 1.437 339 H HN -0.088 nan 8.280 nan 0.000 0.539 340 V N 1.194 121.079 119.914 -0.048 0.000 3.306 340 V HA -0.102 4.018 4.120 -0.000 0.000 0.264 340 V C 1.729 177.774 176.094 -0.083 0.000 1.149 340 V CA 1.888 64.195 62.300 0.012 0.000 1.143 340 V CB -0.364 31.443 31.823 -0.026 0.000 0.767 340 V HN 0.757 nan 8.190 nan 0.000 0.476 341 T N -3.781 110.656 114.554 -0.195 0.000 3.571 341 T HA 0.064 4.414 4.350 -0.000 0.000 0.217 341 T C 1.624 176.263 174.700 -0.102 0.000 0.925 341 T CA 0.866 62.840 62.100 -0.209 0.000 1.376 341 T CB -0.738 67.863 68.868 -0.445 0.000 1.375 341 T HN 0.228 nan 8.240 nan 0.000 0.404 342 F N 1.485 121.248 119.950 -0.312 0.000 2.027 342 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 342 F C 2.033 177.697 175.800 -0.227 0.000 1.129 342 F CA 1.932 59.722 58.000 -0.350 0.000 1.195 342 F CB -0.406 38.223 39.000 -0.617 0.000 0.960 342 F HN 0.132 nan 8.300 nan 0.000 0.485 343 F N -0.491 119.491 119.950 0.053 0.000 2.186 343 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 343 F C 2.293 178.116 175.800 0.039 0.000 1.090 343 F CA 1.377 59.396 58.000 0.031 0.000 1.307 343 F CB -1.231 37.879 39.000 0.182 0.000 1.019 343 F HN 0.086 nan 8.300 nan 0.000 0.489 344 M N -0.055 119.693 119.600 0.248 0.000 2.149 344 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 344 M C 1.793 178.169 176.300 0.127 0.000 1.064 344 M CA 1.637 57.055 55.300 0.197 0.000 1.102 344 M CB -0.879 31.824 32.600 0.172 0.000 1.369 344 M HN -0.116 nan 8.290 nan 0.000 0.408 345 S N 0.309 116.056 115.700 0.079 0.000 2.786 345 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 345 S C 0.976 175.603 174.600 0.045 0.000 0.956 345 S CA 0.528 58.812 58.200 0.140 0.000 0.961 345 S CB -1.277 61.952 63.200 0.049 0.000 0.784 345 S HN 0.871 nan 8.310 nan 0.000 0.519 346 G N 0.964 109.775 108.800 0.018 0.000 2.225 346 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.264 346 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.264 346 G C 0.788 175.605 174.900 -0.138 0.000 1.060 346 G CA 0.021 45.121 45.100 -0.000 0.000 0.833 346 G HN 1.322 nan 8.290 nan 0.000 0.498 347 G N -1.295 107.273 108.800 -0.388 0.000 2.147 347 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 347 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 347 G C 0.313 174.544 174.900 -1.115 0.000 1.005 347 G CA 1.196 45.766 45.100 -0.883 0.000 0.713 347 G HN 1.442 nan 8.290 nan 0.000 0.515 348 R N -0.096 119.922 120.500 -0.803 0.000 2.312 348 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 348 R C 1.025 177.154 176.300 -0.285 0.000 1.004 348 R CA -0.630 55.210 56.100 -0.433 0.000 0.902 348 R CB 0.736 30.833 30.300 -0.339 0.000 1.073 348 R HN 0.052 nan 8.270 nan 0.000 0.457 349 E N 2.570 122.810 120.200 0.067 0.000 2.042 349 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 349 E C -0.366 176.242 176.600 0.015 0.000 0.974 349 E CA 0.769 57.308 56.400 0.232 0.000 0.806 349 E CB 0.022 29.877 29.700 0.257 0.000 0.769 349 E HN 0.703 nan 8.360 nan 0.000 0.451 350 E N 1.531 121.693 120.200 -0.064 0.000 2.413 350 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 350 E C -0.441 176.027 176.600 -0.221 0.000 1.015 350 E CA -0.109 56.225 56.400 -0.110 0.000 0.916 350 E CB 0.481 30.114 29.700 -0.111 0.000 0.947 350 E HN 0.044 nan 8.360 nan 0.000 0.440 351 E N 2.784 122.902 120.200 -0.136 0.000 2.392 351 E HA 0.094 4.443 4.350 -0.000 0.000 0.259 351 E C -0.497 176.005 176.600 -0.163 0.000 1.108 351 E CA -0.256 56.067 56.400 -0.128 0.000 0.916 351 E CB 0.442 30.140 29.700 -0.003 0.000 0.989 351 E HN 0.290 nan 8.360 nan 0.000 0.432 352 F N 0.819 120.776 119.950 0.012 0.000 2.370 352 F HA 0.240 4.767 4.527 -0.000 0.000 0.324 352 F C -1.829 173.986 175.800 0.024 0.000 1.116 352 F CA -2.399 55.610 58.000 0.015 0.000 1.123 352 F CB 0.240 39.248 39.000 0.013 0.000 1.238 352 F HN 0.205 nan 8.300 nan 0.000 0.536 353 P HA 0.218 nan 4.420 nan 0.000 0.271 353 P C 0.487 177.871 177.300 0.140 0.000 1.220 353 P CA 0.577 63.760 63.100 0.139 0.000 0.768 353 P CB 0.660 32.423 31.700 0.105 0.000 0.848 354 G N 1.552 110.423 108.800 0.120 0.000 2.175 354 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 354 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 354 G C 0.069 175.062 174.900 0.154 0.000 0.982 354 G CA -0.118 45.055 45.100 0.121 0.000 0.641 354 G HN 0.657 nan 8.290 nan 0.000 0.527 355 E N 1.037 121.334 120.200 0.161 0.000 2.174 355 E HA 0.495 4.845 4.350 -0.000 0.000 0.282 355 E C -1.116 175.559 176.600 0.124 0.000 0.992 355 E CA -0.685 55.804 56.400 0.149 0.000 0.803 355 E CB 0.655 30.469 29.700 0.190 0.000 1.090 355 E HN 0.145 nan 8.360 nan 0.000 0.396 356 D N 3.209 123.669 120.400 0.100 0.000 2.269 356 D HA 0.454 5.094 4.640 -0.000 0.000 0.244 356 D C -0.665 175.642 176.300 0.011 0.000 0.992 356 D CA -0.452 53.603 54.000 0.092 0.000 0.894 356 D CB 1.341 42.258 40.800 0.195 0.000 1.248 356 D HN 0.375 nan 8.370 nan 0.000 0.468 357 R N 0.890 121.426 120.500 0.060 0.000 2.621 357 R HA 0.660 5.000 4.340 -0.000 0.000 0.284 357 R C -0.691 175.697 176.300 0.146 0.000 0.998 357 R CA -0.718 55.439 56.100 0.095 0.000 0.895 357 R CB 2.152 32.552 30.300 0.167 0.000 1.195 357 R HN 0.319 nan 8.270 nan 0.000 0.450 358 I N 3.533 124.201 120.570 0.163 0.000 2.436 358 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 358 I C -1.127 175.092 176.117 0.171 0.000 1.010 358 I CA -1.084 60.289 61.300 0.121 0.000 1.098 358 I CB 2.006 40.039 38.000 0.056 0.000 1.266 358 I HN 0.309 nan 8.210 nan 0.000 0.434 359 L N 8.262 129.480 121.223 -0.009 0.000 2.313 359 L HA 0.613 4.953 4.340 -0.000 0.000 0.283 359 L C -1.034 175.776 176.870 -0.101 0.000 1.013 359 L CA -0.211 54.509 54.840 -0.200 0.000 0.816 359 L CB 1.137 42.747 42.059 -0.748 0.000 1.236 359 L HN 0.309 nan 8.230 nan 0.000 0.419 360 I N 4.119 124.664 120.570 -0.041 0.000 2.404 360 I HA 0.328 4.497 4.170 -0.000 0.000 0.293 360 I C -0.050 176.054 176.117 -0.021 0.000 0.992 360 I CA -0.513 60.779 61.300 -0.013 0.000 1.149 360 I CB 1.419 39.433 38.000 0.024 0.000 1.315 360 I HN 0.682 nan 8.210 nan 0.000 0.446 361 N N 3.543 122.233 118.700 -0.017 0.000 2.497 361 N HA 0.156 4.896 4.740 -0.000 0.000 0.268 361 N C -0.009 175.518 175.510 0.028 0.000 1.171 361 N CA -0.098 52.949 53.050 -0.005 0.000 0.948 361 N CB 0.757 39.242 38.487 -0.002 0.000 1.069 361 N HN 0.513 nan 8.380 nan 0.000 0.460 362 S N 2.683 118.410 115.700 0.044 0.000 2.584 362 S HA 0.175 4.645 4.470 -0.000 0.000 0.270 362 S C -2.018 172.671 174.600 0.148 0.000 1.346 362 S CA -0.983 57.267 58.200 0.082 0.000 1.018 362 S CB 0.337 63.594 63.200 0.095 0.000 0.899 362 S HN 0.469 nan 8.310 nan 0.000 0.542 363 P HA 0.036 nan 4.420 nan 0.000 0.267 363 P C -0.537 176.855 177.300 0.153 0.000 1.200 363 P CA -0.274 62.934 63.100 0.180 0.000 0.772 363 P CB 0.296 32.120 31.700 0.207 0.000 0.855 364 K N 2.050 122.494 120.400 0.074 0.000 2.737 364 K HA 0.229 4.549 4.320 -0.000 0.000 0.251 364 K C 0.110 176.704 176.600 -0.009 0.000 1.280 364 K CA -0.405 55.900 56.287 0.029 0.000 1.219 364 K CB -0.950 31.563 32.500 0.021 0.000 1.587 364 K HN 0.295 nan 8.250 nan 0.000 0.279 365 V N -1.995 117.883 119.914 -0.060 0.000 2.769 365 V HA 0.353 4.473 4.120 -0.000 0.000 0.312 365 V C -1.653 174.306 176.094 -0.226 0.000 1.061 365 V CA -2.001 60.221 62.300 -0.129 0.000 0.931 365 V CB 1.649 33.396 31.823 -0.126 0.000 1.010 365 V HN 0.067 nan 8.190 nan 0.000 0.433 366 P HA -0.039 nan 4.420 nan 0.000 0.213 366 P C 0.579 177.776 177.300 -0.171 0.000 1.170 366 P CA 1.809 64.850 63.100 -0.100 0.000 0.898 366 P CB -0.145 31.479 31.700 -0.127 0.000 0.787 367 T N -4.107 110.298 114.554 -0.248 0.000 2.893 367 T HA 0.395 4.745 4.350 -0.000 0.000 0.291 367 T C 0.133 174.661 174.700 -0.287 0.000 1.028 367 T CA -0.609 61.355 62.100 -0.227 0.000 0.995 367 T CB 1.005 69.812 68.868 -0.101 0.000 1.051 367 T HN -0.116 nan 8.240 nan 0.000 0.470 368 Y N 0.845 121.190 120.300 0.076 0.000 2.502 368 Y HA 0.077 4.627 4.550 -0.000 0.000 0.295 368 Y C 2.059 177.983 175.900 0.040 0.000 1.193 368 Y CA -0.248 57.886 58.100 0.056 0.000 1.295 368 Y CB -0.373 38.128 38.460 0.068 0.000 1.059 368 Y HN 0.726 nan 8.280 nan 0.000 0.514 369 D N -0.182 120.288 120.400 0.117 0.000 2.317 369 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 369 D C 1.422 177.749 176.300 0.045 0.000 0.966 369 D CA 0.705 54.751 54.000 0.076 0.000 0.876 369 D CB -0.253 40.574 40.800 0.046 0.000 0.927 369 D HN 0.404 nan 8.370 nan 0.000 0.519 370 L N -0.683 120.556 121.223 0.027 0.000 2.492 370 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 370 L C 1.329 178.224 176.870 0.042 0.000 1.132 370 L CA 0.362 55.208 54.840 0.010 0.000 0.850 370 L CB -0.180 41.861 42.059 -0.030 0.000 0.966 370 L HN -0.118 nan 8.230 nan 0.000 0.454 371 K N -0.319 120.134 120.400 0.088 0.000 3.218 371 K HA 0.193 4.513 4.320 -0.000 0.000 0.187 371 K C -2.238 174.437 176.600 0.124 0.000 1.186 371 K CA -0.905 55.446 56.287 0.106 0.000 0.827 371 K CB 1.063 33.640 32.500 0.128 0.000 1.083 371 K HN -0.271 nan 8.250 nan 0.000 0.583 372 P HA -0.246 nan 4.420 nan 0.000 0.217 372 P C 0.834 178.135 177.300 0.002 0.000 1.148 372 P CA 1.159 64.292 63.100 0.057 0.000 0.828 372 P CB 0.219 31.941 31.700 0.036 0.000 0.783 373 E N -0.507 119.687 120.200 -0.009 0.000 2.482 373 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 373 E C 1.092 177.605 176.600 -0.144 0.000 1.047 373 E CA 0.361 56.680 56.400 -0.135 0.000 0.869 373 E CB -0.674 28.979 29.700 -0.077 0.000 0.836 373 E HN 0.170 nan 8.360 nan 0.000 0.520 374 M N 0.400 119.988 119.600 -0.020 0.000 7.319 374 M HA -0.328 4.152 4.480 -0.000 0.000 0.329 374 M C 0.813 177.111 176.300 -0.003 0.000 0.480 374 M CA 2.410 57.713 55.300 0.005 0.000 1.311 374 M CB -1.413 31.123 32.600 -0.106 0.000 0.421 374 M HN 0.145 nan 8.290 nan 0.000 0.874 375 S N -0.312 115.372 115.700 -0.027 0.000 2.663 375 S HA 0.501 4.971 4.470 -0.000 0.000 0.243 375 S C 1.043 175.642 174.600 -0.001 0.000 1.009 375 S CA 0.240 58.448 58.200 0.014 0.000 0.988 375 S CB 0.524 63.745 63.200 0.035 0.000 0.896 375 S HN 0.640 nan 8.310 nan 0.000 0.502 376 A N 0.800 123.553 122.820 -0.111 0.000 1.958 376 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 376 A C 1.600 179.161 177.584 -0.038 0.000 1.178 376 A CA 1.713 53.690 52.037 -0.101 0.000 0.642 376 A CB -0.734 18.040 19.000 -0.378 0.000 0.816 376 A HN 0.544 nan 8.150 nan 0.000 0.453 377 Y N -0.295 120.059 120.300 0.089 0.000 2.314 377 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 377 Y C 2.380 178.330 175.900 0.083 0.000 1.129 377 Y CA 1.292 59.439 58.100 0.078 0.000 1.201 377 Y CB -0.633 37.857 38.460 0.050 0.000 0.999 377 Y HN 0.373 nan 8.280 nan 0.000 0.541 378 E N -0.432 119.892 120.200 0.205 0.000 2.107 378 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 378 E C 2.349 179.021 176.600 0.119 0.000 0.982 378 E CA 0.944 57.427 56.400 0.139 0.000 0.809 378 E CB -0.418 29.342 29.700 0.101 0.000 0.756 378 E HN 0.160 nan 8.360 nan 0.000 0.459 379 V N 0.773 120.760 119.914 0.122 0.000 2.343 379 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 379 V C 2.058 178.224 176.094 0.119 0.000 1.051 379 V CA 2.198 64.555 62.300 0.096 0.000 1.036 379 V CB -0.708 31.163 31.823 0.079 0.000 0.654 379 V HN 0.356 nan 8.190 nan 0.000 0.451 380 T N -0.639 114.038 114.554 0.204 0.000 2.777 380 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 380 T C 1.668 176.459 174.700 0.151 0.000 1.040 380 T CA 1.573 63.803 62.100 0.216 0.000 1.141 380 T CB -0.340 68.698 68.868 0.284 0.000 0.868 380 T HN 0.432 nan 8.240 nan 0.000 0.444 381 D N 1.295 121.780 120.400 0.142 0.000 2.097 381 D HA 0.005 4.644 4.640 -0.000 0.000 0.195 381 D C 2.414 178.765 176.300 0.086 0.000 0.989 381 D CA 1.273 55.337 54.000 0.105 0.000 0.827 381 D CB -0.503 40.355 40.800 0.098 0.000 0.966 381 D HN 0.376 nan 8.370 nan 0.000 0.456 382 A N 0.767 123.636 122.820 0.081 0.000 1.883 382 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 382 A C 2.191 179.816 177.584 0.068 0.000 1.186 382 A CA 1.299 53.377 52.037 0.068 0.000 0.624 382 A CB -0.779 18.256 19.000 0.058 0.000 0.822 382 A HN 0.277 nan 8.150 nan 0.000 0.444 383 L N -0.467 120.794 121.223 0.062 0.000 2.109 383 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 383 L C 2.176 179.090 176.870 0.072 0.000 1.086 383 L CA 1.399 56.271 54.840 0.053 0.000 0.760 383 L CB -0.394 41.677 42.059 0.020 0.000 0.910 383 L HN 0.380 nan 8.230 nan 0.000 0.437 384 L N -0.642 120.628 121.223 0.079 0.000 2.127 384 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 384 L C 2.586 179.499 176.870 0.072 0.000 1.089 384 L CA 1.393 56.280 54.840 0.078 0.000 0.757 384 L CB -0.478 41.630 42.059 0.082 0.000 0.899 384 L HN 0.349 nan 8.230 nan 0.000 0.434 385 K N -0.447 119.996 120.400 0.073 0.000 2.025 385 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 385 K C 1.995 178.643 176.600 0.081 0.000 1.049 385 K CA 0.963 57.290 56.287 0.068 0.000 0.933 385 K CB 0.014 32.553 32.500 0.065 0.000 0.714 385 K HN 0.185 nan 8.250 nan 0.000 0.438 386 E N 0.951 121.217 120.200 0.110 0.000 2.118 386 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 386 E C 1.973 178.666 176.600 0.155 0.000 0.992 386 E CA 1.065 57.570 56.400 0.174 0.000 0.804 386 E CB -0.229 29.619 29.700 0.247 0.000 0.741 386 E HN 0.400 nan 8.360 nan 0.000 0.458 387 I N 0.465 121.105 120.570 0.116 0.000 2.353 387 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 387 I C 2.152 178.305 176.117 0.060 0.000 1.119 387 I CA 0.917 62.272 61.300 0.091 0.000 1.417 387 I CB -0.224 37.819 38.000 0.071 0.000 1.078 387 I HN 0.025 nan 8.210 nan 0.000 0.421 388 E N 1.078 121.310 120.200 0.053 0.000 2.150 388 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 388 E C 2.278 178.893 176.600 0.024 0.000 0.985 388 E CA 1.200 57.622 56.400 0.037 0.000 0.814 388 E CB -0.077 29.645 29.700 0.037 0.000 0.752 388 E HN 0.477 nan 8.360 nan 0.000 0.466 389 A N 0.535 123.369 122.820 0.024 0.000 2.015 389 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 389 A C 0.543 178.109 177.584 -0.029 0.000 1.163 389 A CA 1.108 53.143 52.037 -0.003 0.000 0.646 389 A CB 0.060 19.056 19.000 -0.007 0.000 0.806 389 A HN 0.257 nan 8.150 nan 0.000 0.448 390 D N -1.528 118.860 120.400 -0.021 0.000 2.775 390 D HA -0.127 4.513 4.640 -0.000 0.000 0.235 390 D C 0.688 176.927 176.300 -0.103 0.000 1.120 390 D CA 1.193 55.172 54.000 -0.035 0.000 0.708 390 D CB -0.932 39.853 40.800 -0.025 0.000 1.084 390 D HN 0.753 nan 8.370 nan 0.000 0.434 391 K N -0.816 119.455 120.400 -0.214 0.000 2.276 391 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 391 K C 0.764 177.043 176.600 -0.534 0.000 1.052 391 K CA 0.531 56.543 56.287 -0.458 0.000 0.984 391 K CB 0.378 32.411 32.500 -0.779 0.000 0.836 391 K HN 0.202 nan 8.250 nan 0.000 0.490 392 Y N 1.721 122.025 120.300 0.007 0.000 2.361 392 Y HA 0.140 4.690 4.550 0.000 0.000 0.332 392 Y C 0.990 176.888 175.900 -0.003 0.000 1.101 392 Y CA -0.823 57.279 58.100 0.004 0.000 1.137 392 Y CB 1.266 39.729 38.460 0.005 0.000 1.207 392 Y HN -0.069 nan 8.280 nan 0.000 0.463 393 D N 1.433 121.925 120.400 0.155 0.000 2.201 393 D HA 0.123 4.763 4.640 -0.000 0.000 0.209 393 D C 0.279 176.615 176.300 0.061 0.000 0.961 393 D CA 0.705 54.749 54.000 0.074 0.000 0.861 393 D CB 0.364 41.193 40.800 0.047 0.000 0.997 393 D HN 0.502 nan 8.370 nan 0.000 0.486 394 A N 0.507 123.370 122.820 0.072 0.000 2.374 394 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 394 A C -0.788 176.795 177.584 -0.002 0.000 1.094 394 A CA -0.487 51.561 52.037 0.019 0.000 0.765 394 A CB 1.648 20.643 19.000 -0.007 0.000 1.268 394 A HN 0.046 nan 8.150 nan 0.000 0.438 395 I N 1.352 121.898 120.570 -0.039 0.000 2.686 395 I HA 0.428 4.597 4.170 -0.000 0.000 0.295 395 I C -1.148 174.920 176.117 -0.081 0.000 1.114 395 I CA -0.299 60.950 61.300 -0.085 0.000 1.038 395 I CB 2.290 40.246 38.000 -0.074 0.000 1.238 395 I HN 0.499 nan 8.210 nan 0.000 0.420 396 I N 6.587 127.100 120.570 -0.095 0.000 2.448 396 I HA 0.376 4.545 4.170 -0.000 0.000 0.281 396 I C -0.957 175.107 176.117 -0.089 0.000 1.027 396 I CA -0.396 60.861 61.300 -0.071 0.000 1.111 396 I CB 1.742 39.719 38.000 -0.037 0.000 1.236 396 I HN 0.304 nan 8.210 nan 0.000 0.452 397 L N 7.051 128.206 121.223 -0.113 0.000 2.329 397 L HA 0.584 4.923 4.340 -0.000 0.000 0.279 397 L C -1.178 175.581 176.870 -0.185 0.000 1.014 397 L CA -0.312 54.415 54.840 -0.188 0.000 0.814 397 L CB 1.832 43.732 42.059 -0.266 0.000 1.257 397 L HN 0.602 nan 8.230 nan 0.000 0.424 398 N N 3.858 122.446 118.700 -0.188 0.000 2.346 398 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 398 N C -1.916 173.505 175.510 -0.149 0.000 1.027 398 N CA -0.340 52.662 53.050 -0.080 0.000 0.864 398 N CB 1.441 39.987 38.487 0.098 0.000 1.370 398 N HN 0.428 nan 8.380 nan 0.000 0.481 399 Y N 2.059 122.363 120.300 0.008 0.000 2.504 399 Y HA 0.385 4.935 4.550 -0.000 0.000 0.339 399 Y C 1.213 177.099 175.900 -0.023 0.000 0.974 399 Y CA -0.576 57.513 58.100 -0.018 0.000 1.232 399 Y CB 1.417 39.857 38.460 -0.033 0.000 1.108 399 Y HN 0.714 nan 8.280 nan 0.000 0.509 400 A N 2.650 125.540 122.820 0.117 0.000 2.015 400 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 400 A C 1.940 179.527 177.584 0.006 0.000 1.163 400 A CA 1.421 53.482 52.037 0.041 0.000 0.646 400 A CB -0.394 18.603 19.000 -0.006 0.000 0.806 400 A HN 0.840 nan 8.150 nan 0.000 0.448 401 N N 0.810 119.508 118.700 -0.003 0.000 2.073 401 N HA -0.189 4.551 4.740 -0.000 0.000 0.199 401 N C -0.999 174.504 175.510 -0.011 0.000 1.023 401 N CA 2.443 55.471 53.050 -0.036 0.000 0.880 401 N CB -1.584 36.866 38.487 -0.062 0.000 1.052 401 N HN 0.372 nan 8.380 nan 0.000 0.449 402 P HA -0.114 nan 4.420 nan 0.000 0.215 402 P C 0.763 178.047 177.300 -0.026 0.000 1.153 402 P CA 1.391 64.485 63.100 -0.009 0.000 0.853 402 P CB -0.039 31.678 31.700 0.029 0.000 0.788 403 D N -1.826 118.565 120.400 -0.016 0.000 2.103 403 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 403 D C 1.875 178.220 176.300 0.074 0.000 0.978 403 D CA 1.219 55.210 54.000 -0.016 0.000 0.829 403 D CB -0.381 40.447 40.800 0.046 0.000 0.981 403 D HN -0.219 nan 8.370 nan 0.000 0.464 404 M N 0.613 120.287 119.600 0.123 0.000 2.065 404 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 404 M C 2.521 178.971 176.300 0.249 0.000 1.069 404 M CA 1.093 56.511 55.300 0.197 0.000 1.110 404 M CB -1.374 31.201 32.600 -0.042 0.000 1.328 404 M HN 0.225 nan 8.290 nan 0.000 0.405 405 V N -0.935 119.070 119.914 0.152 0.000 3.129 405 V HA 0.133 4.253 4.120 -0.000 0.000 0.259 405 V C 1.998 178.164 176.094 0.120 0.000 1.116 405 V CA 1.703 64.104 62.300 0.168 0.000 1.127 405 V CB -0.929 30.967 31.823 0.122 0.000 0.742 405 V HN 0.428 nan 8.190 nan 0.000 0.474 406 G N -1.110 107.729 108.800 0.065 0.000 2.448 406 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 406 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 406 G C 1.420 176.355 174.900 0.059 0.000 1.135 406 G CA 0.746 45.854 45.100 0.014 0.000 0.784 406 G HN 0.626 nan 8.290 nan 0.000 0.543 407 H N 1.055 120.200 119.070 0.125 0.000 2.545 407 H HA -0.048 4.507 4.556 -0.000 0.000 0.282 407 H C 2.727 178.131 175.328 0.127 0.000 1.020 407 H CA 1.195 57.321 56.048 0.131 0.000 1.243 407 H CB 0.063 29.917 29.762 0.152 0.000 1.377 407 H HN 0.531 nan 8.280 nan 0.000 0.581 408 S N -1.031 114.811 115.700 0.237 0.000 2.489 408 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 408 S C 1.823 176.503 174.600 0.133 0.000 0.995 408 S CA 0.652 58.963 58.200 0.185 0.000 0.934 408 S CB -0.019 63.268 63.200 0.144 0.000 0.771 408 S HN 0.518 nan 8.310 nan 0.000 0.522 409 G N 1.362 110.227 108.800 0.108 0.000 2.160 409 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 409 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 409 G C -0.220 174.706 174.900 0.042 0.000 1.008 409 G CA 0.293 45.436 45.100 0.071 0.000 0.724 409 G HN 0.552 nan 8.290 nan 0.000 0.514 410 K N -0.330 120.092 120.400 0.036 0.000 2.244 410 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 410 K C 0.814 177.407 176.600 -0.012 0.000 0.951 410 K CA -0.976 55.318 56.287 0.012 0.000 0.826 410 K CB 2.222 34.734 32.500 0.020 0.000 1.108 410 K HN 0.084 nan 8.250 nan 0.000 0.433 411 L N 2.614 123.815 121.223 -0.038 0.000 2.022 411 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 411 L C 1.856 178.693 176.870 -0.053 0.000 1.076 411 L CA 1.915 56.717 54.840 -0.065 0.000 0.749 411 L CB -0.241 41.756 42.059 -0.103 0.000 0.903 411 L HN 0.557 nan 8.230 nan 0.000 0.439 412 E N 0.076 120.249 120.200 -0.044 0.000 2.049 412 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 412 E C 0.054 176.642 176.600 -0.020 0.000 1.007 412 E CA 2.081 58.461 56.400 -0.033 0.000 0.809 412 E CB -2.082 27.603 29.700 -0.025 0.000 0.749 412 E HN 0.429 nan 8.360 nan 0.000 0.450 413 P HA -0.076 nan 4.420 nan 0.000 0.215 413 P C 1.354 178.656 177.300 0.004 0.000 1.153 413 P CA 1.673 64.778 63.100 0.008 0.000 0.853 413 P CB -0.172 31.542 31.700 0.024 0.000 0.788 414 T N -0.707 113.842 114.554 -0.008 0.000 2.867 414 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 414 T C 1.785 176.458 174.700 -0.046 0.000 1.057 414 T CA 0.871 62.957 62.100 -0.023 0.000 1.136 414 T CB -0.738 68.107 68.868 -0.037 0.000 0.874 414 T HN 0.085 nan 8.240 nan 0.000 0.466 415 I N 0.378 120.918 120.570 -0.051 0.000 2.252 415 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 415 I C 2.510 178.606 176.117 -0.036 0.000 1.102 415 I CA 1.170 62.435 61.300 -0.058 0.000 1.385 415 I CB -0.144 37.821 38.000 -0.059 0.000 1.064 415 I HN 0.131 nan 8.210 nan 0.000 0.414 416 K N 0.939 121.327 120.400 -0.020 0.000 2.057 416 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 416 K C 2.165 178.758 176.600 -0.012 0.000 1.049 416 K CA 1.556 57.840 56.287 -0.005 0.000 0.931 416 K CB -0.317 32.188 32.500 0.008 0.000 0.714 416 K HN 0.308 nan 8.250 nan 0.000 0.440 417 A N 0.349 123.157 122.820 -0.019 0.000 1.865 417 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 417 A C 2.321 179.875 177.584 -0.050 0.000 1.191 417 A CA 1.852 53.868 52.037 -0.036 0.000 0.623 417 A CB -0.901 18.087 19.000 -0.021 0.000 0.826 417 A HN 0.088 nan 8.150 nan 0.000 0.444 418 V N -0.096 119.795 119.914 -0.038 0.000 2.332 418 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 418 V C 2.451 178.536 176.094 -0.014 0.000 1.055 418 V CA 2.458 64.747 62.300 -0.018 0.000 1.038 418 V CB -0.809 30.983 31.823 -0.052 0.000 0.651 418 V HN 0.659 nan 8.190 nan 0.000 0.450 419 E N -0.244 119.947 120.200 -0.016 0.000 2.106 419 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 419 E C 2.305 178.906 176.600 0.002 0.000 0.984 419 E CA 1.147 57.548 56.400 0.003 0.000 0.806 419 E CB -0.323 29.383 29.700 0.010 0.000 0.750 419 E HN 0.609 nan 8.360 nan 0.000 0.458 420 A N 0.500 123.306 122.820 -0.024 0.000 1.877 420 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 420 A C 2.426 179.913 177.584 -0.161 0.000 1.186 420 A CA 1.285 53.291 52.037 -0.052 0.000 0.620 420 A CB -0.638 18.262 19.000 -0.167 0.000 0.822 420 A HN 0.143 nan 8.150 nan 0.000 0.443 421 V N 0.450 120.227 119.914 -0.227 0.000 2.427 421 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 421 V C 2.285 178.214 176.094 -0.275 0.000 1.051 421 V CA 2.436 64.494 62.300 -0.403 0.000 1.048 421 V CB -0.885 30.730 31.823 -0.346 0.000 0.666 421 V HN 0.764 nan 8.190 nan 0.000 0.456 422 D N 0.103 120.446 120.400 -0.094 0.000 2.104 422 D HA -0.266 4.374 4.640 -0.000 0.000 0.194 422 D C 2.190 178.503 176.300 0.022 0.000 0.994 422 D CA 1.797 55.800 54.000 0.005 0.000 0.830 422 D CB -0.127 40.709 40.800 0.061 0.000 0.959 422 D HN 0.542 nan 8.370 nan 0.000 0.452 423 E N -0.796 119.422 120.200 0.030 0.000 2.070 423 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 423 E C 2.010 178.661 176.600 0.085 0.000 1.004 423 E CA 1.477 57.923 56.400 0.076 0.000 0.805 423 E CB -0.175 29.606 29.700 0.135 0.000 0.744 423 E HN 0.426 nan 8.360 nan 0.000 0.451 424 C N 0.266 119.583 119.300 0.029 0.000 2.446 424 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 424 C C 2.663 177.687 174.990 0.057 0.000 1.275 424 C CA 0.562 59.596 59.018 0.027 0.000 1.727 424 C CB -1.023 26.602 27.740 -0.192 0.000 2.010 424 C HN 0.551 nan 8.230 nan 0.000 0.486 425 L N 1.919 123.124 121.223 -0.031 0.000 2.081 425 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 425 L C 2.359 179.370 176.870 0.235 0.000 1.080 425 L CA 2.459 57.382 54.840 0.138 0.000 0.754 425 L CB -1.066 41.066 42.059 0.121 0.000 0.893 425 L HN 0.335 nan 8.230 nan 0.000 0.433 426 G N -0.996 107.939 108.800 0.225 0.000 2.418 426 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 426 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 426 G C 1.697 176.728 174.900 0.218 0.000 1.158 426 G CA 0.846 46.109 45.100 0.273 0.000 0.771 426 G HN 0.395 nan 8.290 nan 0.000 0.545 427 K N -0.215 120.283 120.400 0.162 0.000 2.026 427 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 427 K C 2.643 179.325 176.600 0.137 0.000 1.048 427 K CA 1.142 57.511 56.287 0.138 0.000 0.929 427 K CB -0.274 32.304 32.500 0.130 0.000 0.713 427 K HN 0.198 nan 8.250 nan 0.000 0.439 428 V N 0.579 120.587 119.914 0.156 0.000 2.237 428 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 428 V C 2.193 178.329 176.094 0.070 0.000 1.046 428 V CA 1.678 64.053 62.300 0.124 0.000 1.007 428 V CB -0.391 31.530 31.823 0.163 0.000 0.638 428 V HN 0.093 nan 8.190 nan 0.000 0.445 429 V N 0.186 120.130 119.914 0.051 0.000 2.490 429 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 429 V C 2.199 178.292 176.094 -0.003 0.000 1.061 429 V CA 2.151 64.404 62.300 -0.078 0.000 1.064 429 V CB -0.769 30.841 31.823 -0.354 0.000 0.670 429 V HN 0.531 nan 8.190 nan 0.000 0.461 430 D N 0.180 120.653 120.400 0.122 0.000 2.178 430 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 430 D C 2.166 178.514 176.300 0.080 0.000 0.974 430 D CA 1.395 55.477 54.000 0.137 0.000 0.841 430 D CB -0.154 40.743 40.800 0.161 0.000 0.953 430 D HN 0.432 nan 8.370 nan 0.000 0.478 431 A N 0.380 123.241 122.820 0.068 0.000 1.929 431 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 431 A C 2.036 179.639 177.584 0.032 0.000 1.176 431 A CA 0.563 52.631 52.037 0.053 0.000 0.628 431 A CB -0.293 18.743 19.000 0.059 0.000 0.816 431 A HN 0.091 nan 8.150 nan 0.000 0.444 432 I N 0.191 120.769 120.570 0.013 0.000 2.142 432 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 432 I C 2.501 178.608 176.117 -0.016 0.000 1.078 432 I CA 1.268 62.560 61.300 -0.012 0.000 1.343 432 I CB -1.535 36.434 38.000 -0.052 0.000 1.046 432 I HN 0.270 nan 8.210 nan 0.000 0.405 433 L N 0.729 121.938 121.223 -0.022 0.000 2.042 433 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 433 L C 2.701 179.584 176.870 0.021 0.000 1.076 433 L CA 1.542 56.378 54.840 -0.007 0.000 0.749 433 L CB -0.792 41.279 42.059 0.020 0.000 0.893 433 L HN 0.204 nan 8.230 nan 0.000 0.432 434 A N -0.568 122.272 122.820 0.033 0.000 2.019 434 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 434 A C 2.178 179.777 177.584 0.025 0.000 1.164 434 A CA 1.544 53.602 52.037 0.035 0.000 0.644 434 A CB -0.300 18.725 19.000 0.041 0.000 0.805 434 A HN 0.174 nan 8.150 nan 0.000 0.449 435 K N -1.274 119.137 120.400 0.019 0.000 2.444 435 K HA 0.247 4.567 4.320 -0.000 0.000 0.193 435 K C 1.017 177.622 176.600 0.008 0.000 1.024 435 K CA 0.733 57.029 56.287 0.015 0.000 1.077 435 K CB -0.249 32.261 32.500 0.016 0.000 0.833 435 K HN 0.675 nan 8.250 nan 0.000 0.517 436 G N -0.822 107.982 108.800 0.007 0.000 2.148 436 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 436 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 436 G C 0.429 175.323 174.900 -0.011 0.000 0.981 436 G CA 0.093 45.194 45.100 0.002 0.000 0.670 436 G HN 0.581 nan 8.290 nan 0.000 0.528 437 G N -0.751 108.037 108.800 -0.019 0.000 2.557 437 G HA2 0.783 4.743 3.960 -0.000 0.000 0.302 437 G HA3 0.783 4.743 3.960 -0.000 0.000 0.302 437 G C -0.297 174.562 174.900 -0.068 0.000 1.311 437 G CA -0.229 44.850 45.100 -0.035 0.000 1.030 437 G HN 1.364 nan 8.290 nan 0.000 0.509 438 I N -1.380 119.138 120.570 -0.086 0.000 2.646 438 I HA 0.840 5.010 4.170 -0.000 0.000 0.299 438 I C -0.172 175.853 176.117 -0.153 0.000 1.036 438 I CA -1.127 60.090 61.300 -0.138 0.000 1.074 438 I CB 2.162 40.088 38.000 -0.122 0.000 1.258 438 I HN 0.724 nan 8.210 nan 0.000 0.430 439 A N 6.929 129.614 122.820 -0.225 0.000 2.342 439 A HA 0.834 5.154 4.320 -0.000 0.000 0.323 439 A C -0.895 176.568 177.584 -0.202 0.000 1.125 439 A CA -0.533 51.379 52.037 -0.209 0.000 0.785 439 A CB 0.712 19.555 19.000 -0.262 0.000 1.221 439 A HN 0.691 nan 8.150 nan 0.000 0.463 440 I N 3.456 123.944 120.570 -0.137 0.000 2.371 440 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 440 I C -0.570 175.500 176.117 -0.079 0.000 1.031 440 I CA 0.115 61.354 61.300 -0.102 0.000 1.180 440 I CB 0.845 38.800 38.000 -0.074 0.000 1.336 440 I HN 0.476 nan 8.210 nan 0.000 0.467 441 I N 5.442 125.971 120.570 -0.070 0.000 2.342 441 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 441 I C 0.471 176.606 176.117 0.031 0.000 1.010 441 I CA 0.158 61.447 61.300 -0.019 0.000 1.308 441 I CB 1.327 39.326 38.000 -0.002 0.000 1.400 441 I HN 0.540 nan 8.210 nan 0.000 0.488 442 T N 4.059 118.617 114.554 0.008 0.000 2.612 442 T HA 0.847 5.197 4.350 -0.000 0.000 0.296 442 T C -1.856 172.823 174.700 -0.035 0.000 1.148 442 T CA -0.325 61.785 62.100 0.015 0.000 1.077 442 T CB 1.802 70.670 68.868 0.000 0.000 1.591 442 T HN 0.748 nan 8.240 nan 0.000 0.479 443 A N 0.495 123.290 122.820 -0.041 0.000 2.612 443 A HA 0.616 4.936 4.320 -0.000 0.000 0.293 443 A C -0.211 177.291 177.584 -0.137 0.000 1.075 443 A CA 0.083 52.066 52.037 -0.090 0.000 0.680 443 A CB 1.219 20.199 19.000 -0.034 0.000 1.279 443 A HN 0.825 nan 8.150 nan 0.000 0.411 444 D N -0.262 119.993 120.400 -0.241 0.000 2.333 444 D HA 0.226 4.866 4.640 -0.000 0.000 0.208 444 D C 0.444 176.693 176.300 -0.086 0.000 0.984 444 D CA 1.717 55.597 54.000 -0.199 0.000 0.873 444 D CB -0.206 40.469 40.800 -0.208 0.000 0.935 444 D HN 0.941 nan 8.370 nan 0.000 0.521 445 H N -3.939 115.077 119.070 -0.091 0.000 2.864 445 H HA 0.528 5.084 4.556 -0.000 0.000 0.265 445 H C -0.355 174.896 175.328 -0.127 0.000 1.452 445 H CA -0.964 55.017 56.048 -0.113 0.000 1.153 445 H CB 0.589 30.237 29.762 -0.190 0.000 1.792 445 H HN 0.027 nan 8.280 nan 0.000 0.472 446 G N -0.779 108.076 108.800 0.091 0.000 2.502 446 G HA2 0.448 4.408 3.960 -0.000 0.000 0.305 446 G HA3 0.448 4.408 3.960 -0.000 0.000 0.305 446 G C -0.160 174.783 174.900 0.072 0.000 1.190 446 G CA 0.247 45.361 45.100 0.022 0.000 0.933 446 G HN 0.915 nan 8.290 nan 0.000 0.503 447 N N -1.806 116.883 118.700 -0.018 0.000 2.551 447 N HA -0.100 4.640 4.740 -0.000 0.000 0.308 447 N C 1.730 177.194 175.510 -0.076 0.000 0.661 447 N CA 0.815 53.855 53.050 -0.016 0.000 1.102 447 N CB -0.866 37.595 38.487 -0.043 0.000 2.103 447 N HN 0.586 nan 8.380 nan 0.000 1.533 448 A N 0.977 123.721 122.820 -0.126 0.000 2.225 448 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 448 A C 0.969 178.433 177.584 -0.199 0.000 1.164 448 A CA 1.795 53.737 52.037 -0.158 0.000 0.710 448 A CB -0.616 18.268 19.000 -0.192 0.000 0.780 448 A HN 0.640 nan 8.150 nan 0.000 0.473 449 D N -0.709 119.575 120.400 -0.193 0.000 2.349 449 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 449 D C 0.322 176.559 176.300 -0.105 0.000 1.029 449 D CA 0.344 54.230 54.000 -0.190 0.000 0.879 449 D CB 0.128 40.817 40.800 -0.185 0.000 0.906 449 D HN 0.543 nan 8.370 nan 0.000 0.528 450 E N 0.633 120.791 120.200 -0.070 0.000 2.640 450 E HA 0.131 4.481 4.350 -0.000 0.000 0.360 450 E C -0.203 176.391 176.600 -0.010 0.000 1.014 450 E CA -0.147 56.239 56.400 -0.023 0.000 0.757 450 E CB 1.872 31.574 29.700 0.004 0.000 1.565 450 E HN -0.012 nan 8.360 nan 0.000 0.381 451 V N 1.220 121.123 119.914 -0.019 0.000 3.528 451 V HA 0.491 4.610 4.120 -0.000 0.000 0.294 451 V C 0.088 176.189 176.094 0.012 0.000 1.404 451 V CA -0.086 62.212 62.300 -0.003 0.000 1.065 451 V CB 0.059 31.869 31.823 -0.021 0.000 0.904 451 V HN 0.350 nan 8.190 nan 0.000 0.435 452 L N 1.575 122.814 121.223 0.027 0.000 2.431 452 L HA 0.606 4.946 4.340 -0.000 0.000 0.266 452 L C 0.318 177.269 176.870 0.135 0.000 0.978 452 L CA -0.314 54.568 54.840 0.070 0.000 0.822 452 L CB 2.631 44.712 42.059 0.035 0.000 1.310 452 L HN 0.327 nan 8.230 nan 0.000 0.409 453 T N -1.630 112.996 114.554 0.120 0.000 2.816 453 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 453 T C -1.963 172.798 174.700 0.103 0.000 0.993 453 T CA -1.570 60.582 62.100 0.088 0.000 0.994 453 T CB 1.112 70.005 68.868 0.041 0.000 1.025 453 T HN 0.326 nan 8.240 nan 0.000 0.529 454 P HA -0.133 nan 4.420 nan 0.000 0.217 454 P C 1.091 178.258 177.300 -0.222 0.000 1.148 454 P CA 1.218 64.205 63.100 -0.189 0.000 0.834 454 P CB -0.082 31.529 31.700 -0.147 0.000 0.783 455 D N -2.430 117.930 120.400 -0.067 0.000 2.355 455 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 455 D C 1.434 177.770 176.300 0.061 0.000 1.004 455 D CA 1.045 55.027 54.000 -0.030 0.000 0.880 455 D CB -0.486 40.303 40.800 -0.018 0.000 0.911 455 D HN 0.274 nan 8.370 nan 0.000 0.528 456 G N 0.591 109.488 108.800 0.162 0.000 2.176 456 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 456 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 456 G C 0.245 175.209 174.900 0.106 0.000 0.986 456 G CA -0.059 45.178 45.100 0.228 0.000 0.643 456 G HN 0.339 nan 8.290 nan 0.000 0.522 457 K N 1.060 121.501 120.400 0.068 0.000 2.168 457 K HA 0.529 4.849 4.320 -0.000 0.000 0.258 457 K C -2.225 174.395 176.600 0.033 0.000 1.010 457 K CA -1.715 54.589 56.287 0.029 0.000 0.929 457 K CB 0.569 33.070 32.500 0.001 0.000 0.998 457 K HN 0.031 nan 8.250 nan 0.000 0.479 458 P HA -0.036 nan 4.420 nan 0.000 0.267 458 P C -1.218 176.103 177.300 0.036 0.000 1.205 458 P CA 0.029 63.147 63.100 0.030 0.000 0.765 458 P CB 0.600 32.321 31.700 0.035 0.000 0.828 459 Q N 2.357 122.185 119.800 0.046 0.000 2.413 459 Q HA 0.175 4.515 4.340 -0.000 0.000 0.258 459 Q C 0.383 176.427 176.000 0.072 0.000 1.037 459 Q CA -0.043 55.791 55.803 0.051 0.000 0.764 459 Q CB 0.815 29.581 28.738 0.047 0.000 1.217 459 Q HN 0.493 nan 8.270 nan 0.000 0.490 460 T N -0.497 114.114 114.554 0.094 0.000 3.107 460 T HA 0.515 4.865 4.350 -0.000 0.000 0.249 460 T C 0.576 175.423 174.700 0.244 0.000 1.096 460 T CA 0.295 62.492 62.100 0.162 0.000 1.012 460 T CB 0.377 69.334 68.868 0.147 0.000 0.977 460 T HN 0.377 nan 8.240 nan 0.000 0.527 461 A N 0.469 123.373 122.820 0.140 0.000 2.312 461 A HA 0.691 5.011 4.320 -0.000 0.000 0.310 461 A C -0.348 177.304 177.584 0.113 0.000 1.139 461 A CA -1.030 51.071 52.037 0.108 0.000 0.886 461 A CB 0.500 19.517 19.000 0.029 0.000 1.350 461 A HN 0.594 nan 8.150 nan 0.000 0.479 462 H N -0.744 118.342 119.070 0.025 0.000 2.639 462 H HA 0.398 4.954 4.556 -0.000 0.000 0.373 462 H C 0.754 176.087 175.328 0.007 0.000 1.372 462 H CA 0.448 56.489 56.048 -0.012 0.000 1.448 462 H CB 0.635 30.349 29.762 -0.080 0.000 1.544 462 H HN 0.809 nan 8.280 nan 0.000 0.615 463 T N -2.759 111.889 114.554 0.158 0.000 2.883 463 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 463 T C 0.834 175.583 174.700 0.081 0.000 1.041 463 T CA -0.417 61.734 62.100 0.085 0.000 1.007 463 T CB 1.384 70.277 68.868 0.042 0.000 1.220 463 T HN 0.709 nan 8.240 nan 0.000 0.552 464 T N -2.042 112.545 114.554 0.056 0.000 3.129 464 T HA 0.311 4.661 4.350 -0.000 0.000 0.267 464 T C 0.180 174.906 174.700 0.044 0.000 1.018 464 T CA -0.627 61.505 62.100 0.052 0.000 0.903 464 T CB -1.032 67.862 68.868 0.044 0.000 1.067 464 T HN 0.633 nan 8.240 nan 0.000 0.549 465 N N 3.432 122.153 118.700 0.035 0.000 2.444 465 N HA 0.313 5.053 4.740 -0.000 0.000 0.255 465 N C -2.535 172.997 175.510 0.037 0.000 1.255 465 N CA -1.441 51.625 53.050 0.026 0.000 0.933 465 N CB 0.547 39.035 38.487 0.002 0.000 1.143 465 N HN 0.224 nan 8.380 nan 0.000 0.453 466 P HA 0.022 nan 4.420 nan 0.000 0.272 466 P C -0.685 176.658 177.300 0.072 0.000 1.230 466 P CA -0.292 62.846 63.100 0.064 0.000 0.788 466 P CB 0.672 32.419 31.700 0.078 0.000 0.949 467 V N -2.037 117.930 119.914 0.089 0.000 2.713 467 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 467 V C -2.326 173.875 176.094 0.177 0.000 1.052 467 V CA -2.914 59.452 62.300 0.110 0.000 0.967 467 V CB 1.114 32.977 31.823 0.068 0.000 1.019 467 V HN 0.449 nan 8.190 nan 0.000 0.459 468 P HA 0.451 nan 4.420 nan 0.000 0.276 468 P C -1.050 176.443 177.300 0.321 0.000 1.244 468 P CA -0.368 62.966 63.100 0.391 0.000 0.801 468 P CB 1.600 33.606 31.700 0.510 0.000 1.006 469 V N 2.852 122.988 119.914 0.369 0.000 2.567 469 V HA 0.403 4.522 4.120 -0.000 0.000 0.298 469 V C -0.012 176.178 176.094 0.161 0.000 1.047 469 V CA -0.294 62.125 62.300 0.199 0.000 0.880 469 V CB 1.440 33.338 31.823 0.124 0.000 1.009 469 V HN 0.395 nan 8.190 nan 0.000 0.429 470 I N 4.464 125.091 120.570 0.096 0.000 2.466 470 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 470 I C -0.725 175.354 176.117 -0.064 0.000 1.026 470 I CA -0.961 60.352 61.300 0.022 0.000 1.078 470 I CB 2.426 40.436 38.000 0.018 0.000 1.249 470 I HN 0.288 nan 8.210 nan 0.000 0.429 471 V N 4.567 124.431 119.914 -0.083 0.000 2.313 471 V HA 0.137 4.257 4.120 -0.000 0.000 0.278 471 V C 0.781 176.745 176.094 -0.217 0.000 1.017 471 V CA -0.531 61.690 62.300 -0.132 0.000 0.823 471 V CB 1.578 33.350 31.823 -0.084 0.000 1.010 471 V HN 0.862 nan 8.190 nan 0.000 0.443 472 T N 1.536 115.822 114.554 -0.447 0.000 4.492 472 T HA 0.142 4.492 4.350 -0.000 0.000 0.222 472 T C 0.112 174.485 174.700 -0.544 0.000 0.836 472 T CA -0.091 61.402 62.100 -1.012 0.000 0.900 472 T CB -0.506 67.680 68.868 -1.137 0.000 1.399 472 T HN 0.473 nan 8.240 nan 0.000 0.877 473 K N 2.340 122.661 120.400 -0.132 0.000 2.621 473 K HA 0.222 4.542 4.320 -0.000 0.000 0.233 473 K C -0.180 176.503 176.600 0.138 0.000 0.972 473 K CA -0.607 55.690 56.287 0.017 0.000 0.988 473 K CB 0.895 33.374 32.500 -0.034 0.000 1.187 473 K HN 0.315 nan 8.250 nan 0.000 0.471 474 K N 0.254 120.786 120.400 0.221 0.000 2.336 474 K HA 0.056 4.376 4.320 -0.000 0.000 0.262 474 K C 0.892 177.514 176.600 0.037 0.000 0.992 474 K CA 1.024 57.378 56.287 0.111 0.000 0.927 474 K CB 0.479 33.014 32.500 0.059 0.000 0.956 474 K HN 0.897 nan 8.250 nan 0.000 0.495 475 G N 0.628 109.427 108.800 -0.001 0.000 2.176 475 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.253 475 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.253 475 G C 0.143 175.031 174.900 -0.021 0.000 0.979 475 G CA 0.575 45.667 45.100 -0.014 0.000 0.641 475 G HN 0.682 nan 8.290 nan 0.000 0.530 476 I N -3.670 116.886 120.570 -0.024 0.000 3.002 476 I HA 0.917 5.087 4.170 -0.000 0.000 0.310 476 I C -0.544 175.539 176.117 -0.057 0.000 1.087 476 I CA -1.572 59.707 61.300 -0.036 0.000 1.017 476 I CB 2.082 40.063 38.000 -0.031 0.000 1.226 476 I HN -0.095 nan 8.210 nan 0.000 0.443 477 K N 2.424 122.788 120.400 -0.060 0.000 2.328 477 K HA 0.681 5.001 4.320 -0.000 0.000 0.246 477 K C -1.717 174.841 176.600 -0.070 0.000 0.955 477 K CA -0.842 55.397 56.287 -0.079 0.000 0.817 477 K CB 2.349 34.807 32.500 -0.070 0.000 1.208 477 K HN 0.342 nan 8.250 nan 0.000 0.432 478 L N 2.590 123.763 121.223 -0.083 0.000 2.341 478 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 478 L C 0.266 177.110 176.870 -0.042 0.000 1.005 478 L CA -0.516 54.288 54.840 -0.059 0.000 0.818 478 L CB 1.457 43.478 42.059 -0.063 0.000 1.259 478 L HN 0.547 nan 8.230 nan 0.000 0.418 479 R N 1.487 121.973 120.500 -0.024 0.000 2.944 479 R HA 0.085 4.425 4.340 -0.000 0.000 0.279 479 R C -0.236 176.066 176.300 0.003 0.000 1.048 479 R CA -0.371 55.722 56.100 -0.011 0.000 1.196 479 R CB 0.671 30.968 30.300 -0.005 0.000 1.134 479 R HN 0.511 nan 8.270 nan 0.000 0.525 480 D N -0.419 119.989 120.400 0.013 0.000 2.470 480 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 480 D C 1.298 177.623 176.300 0.041 0.000 1.054 480 D CA 0.579 54.599 54.000 0.032 0.000 0.896 480 D CB 0.219 41.041 40.800 0.035 0.000 1.118 480 D HN 0.763 nan 8.370 nan 0.000 0.497 481 G N 0.817 109.635 108.800 0.031 0.000 3.332 481 G HA2 0.289 4.248 3.960 -0.000 0.000 0.242 481 G HA3 0.289 4.248 3.960 -0.000 0.000 0.242 481 G C 0.822 175.741 174.900 0.032 0.000 1.276 481 G CA 0.028 45.148 45.100 0.033 0.000 0.988 481 G HN 0.173 nan 8.290 nan 0.000 0.517 482 G N 0.215 109.036 108.800 0.035 0.000 2.614 482 G HA2 0.454 4.414 3.960 -0.000 0.000 0.239 482 G HA3 0.454 4.414 3.960 -0.000 0.000 0.239 482 G C 0.025 174.946 174.900 0.036 0.000 1.240 482 G CA -0.192 44.928 45.100 0.032 0.000 0.842 482 G HN 0.724 nan 8.290 nan 0.000 0.584 483 I N -1.370 119.217 120.570 0.029 0.000 3.074 483 I HA 0.405 4.575 4.170 -0.000 0.000 0.310 483 I C 0.857 176.987 176.117 0.023 0.000 1.153 483 I CA -1.186 60.131 61.300 0.029 0.000 0.993 483 I CB 1.849 39.866 38.000 0.028 0.000 1.237 483 I HN 0.450 nan 8.210 nan 0.000 0.443 484 L N 2.455 123.690 121.223 0.021 0.000 2.081 484 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 484 L C 2.424 179.297 176.870 0.006 0.000 1.080 484 L CA 2.122 56.968 54.840 0.009 0.000 0.754 484 L CB -0.772 41.290 42.059 0.005 0.000 0.893 484 L HN 1.024 nan 8.230 nan 0.000 0.433 485 G N -1.020 107.788 108.800 0.013 0.000 2.586 485 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.215 485 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.215 485 G C 0.962 175.865 174.900 0.005 0.000 1.128 485 G CA 0.573 45.680 45.100 0.012 0.000 0.774 485 G HN 0.338 nan 8.290 nan 0.000 0.543 486 D N -0.436 119.966 120.400 0.004 0.000 2.349 486 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 486 D C 2.069 178.364 176.300 -0.009 0.000 1.063 486 D CA -0.304 53.695 54.000 -0.001 0.000 0.847 486 D CB 0.505 41.307 40.800 0.004 0.000 0.933 486 D HN 0.102 nan 8.370 nan 0.000 0.513 487 L N 1.325 122.542 121.223 -0.010 0.000 2.044 487 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 487 L C 2.394 179.248 176.870 -0.027 0.000 1.075 487 L CA 1.207 56.036 54.840 -0.019 0.000 0.747 487 L CB -1.202 40.842 42.059 -0.024 0.000 0.903 487 L HN -0.063 nan 8.230 nan 0.000 0.435 488 A N 0.204 123.009 122.820 -0.025 0.000 1.883 488 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 488 A C -0.015 177.545 177.584 -0.039 0.000 1.186 488 A CA 1.978 53.995 52.037 -0.033 0.000 0.624 488 A CB -2.010 16.974 19.000 -0.027 0.000 0.822 488 A HN 0.348 nan 8.150 nan 0.000 0.444 489 P HA -0.106 nan 4.420 nan 0.000 0.216 489 P C 1.398 178.674 177.300 -0.040 0.000 1.150 489 P CA 1.863 64.941 63.100 -0.036 0.000 0.837 489 P CB -0.301 31.384 31.700 -0.025 0.000 0.786 490 T N -0.924 113.608 114.554 -0.036 0.000 2.821 490 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 490 T C 1.768 176.439 174.700 -0.048 0.000 1.046 490 T CA 1.297 63.374 62.100 -0.039 0.000 1.139 490 T CB -0.684 68.163 68.868 -0.034 0.000 0.871 490 T HN 0.114 nan 8.240 nan 0.000 0.454 491 M N 0.470 120.039 119.600 -0.051 0.000 2.099 491 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 491 M C 1.790 178.049 176.300 -0.067 0.000 1.067 491 M CA 1.436 56.701 55.300 -0.058 0.000 1.124 491 M CB -0.210 32.356 32.600 -0.057 0.000 1.353 491 M HN 0.092 nan 8.290 nan 0.000 0.410 492 L N 0.804 121.983 121.223 -0.073 0.000 2.083 492 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 492 L C 2.132 178.951 176.870 -0.084 0.000 1.083 492 L CA 1.851 56.635 54.840 -0.094 0.000 0.752 492 L CB -1.323 40.675 42.059 -0.101 0.000 0.899 492 L HN 0.414 nan 8.230 nan 0.000 0.433 493 D N -0.709 119.652 120.400 -0.065 0.000 2.084 493 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 493 D C 2.172 178.440 176.300 -0.054 0.000 0.990 493 D CA 1.097 55.064 54.000 -0.055 0.000 0.826 493 D CB 0.075 40.848 40.800 -0.045 0.000 0.971 493 D HN 0.068 nan 8.370 nan 0.000 0.453 494 L N 0.483 121.673 121.223 -0.055 0.000 2.083 494 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 494 L C 2.397 179.235 176.870 -0.053 0.000 1.083 494 L CA 1.082 55.890 54.840 -0.053 0.000 0.752 494 L CB -0.941 41.084 42.059 -0.058 0.000 0.899 494 L HN 0.198 nan 8.230 nan 0.000 0.433 495 L N -0.912 120.274 121.223 -0.063 0.000 2.552 495 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 495 L C 1.459 178.287 176.870 -0.071 0.000 1.146 495 L CA 0.572 55.373 54.840 -0.065 0.000 0.858 495 L CB -0.648 41.362 42.059 -0.080 0.000 0.969 495 L HN 0.521 nan 8.230 nan 0.000 0.451 496 G N 0.849 109.608 108.800 -0.069 0.000 2.203 496 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 496 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 496 G C 0.125 174.970 174.900 -0.092 0.000 1.012 496 G CA 0.134 45.195 45.100 -0.064 0.000 0.749 496 G HN 0.270 nan 8.290 nan 0.000 0.512 497 L N 1.066 122.202 121.223 -0.145 0.000 2.343 497 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 497 L C -1.327 175.424 176.870 -0.198 0.000 1.056 497 L CA -2.376 52.310 54.840 -0.258 0.000 0.804 497 L CB 1.148 42.951 42.059 -0.427 0.000 1.203 497 L HN -0.056 nan 8.230 nan 0.000 0.440 498 P HA 0.013 nan 4.420 nan 0.000 0.271 498 P C -1.449 175.801 177.300 -0.083 0.000 1.218 498 P CA -0.421 62.632 63.100 -0.078 0.000 0.780 498 P CB 0.741 32.441 31.700 -0.001 0.000 0.901 499 Q N 3.478 123.250 119.800 -0.048 0.000 2.257 499 Q HA 0.375 4.715 4.340 -0.000 0.000 0.255 499 Q C -2.107 173.884 176.000 -0.015 0.000 0.920 499 Q CA -2.038 53.742 55.803 -0.040 0.000 0.927 499 Q CB 0.768 29.485 28.738 -0.036 0.000 1.229 499 Q HN 0.314 nan 8.270 nan 0.000 0.433 500 P HA 0.013 nan 4.420 nan 0.000 0.272 500 P C -0.614 176.686 177.300 0.001 0.000 1.223 500 P CA -0.084 63.018 63.100 0.004 0.000 0.784 500 P CB 0.843 32.547 31.700 0.006 0.000 0.923 501 K N 0.816 121.218 120.400 0.004 0.000 2.148 501 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 501 K C 1.456 178.058 176.600 0.003 0.000 1.050 501 K CA 1.307 57.595 56.287 0.002 0.000 0.942 501 K CB -0.353 32.149 32.500 0.003 0.000 0.724 501 K HN 0.201 nan 8.250 nan 0.000 0.446 502 E N 1.202 121.405 120.200 0.005 0.000 2.097 502 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 502 E C 0.478 177.082 176.600 0.007 0.000 1.000 502 E CA 1.052 57.457 56.400 0.008 0.000 0.804 502 E CB -0.143 29.564 29.700 0.012 0.000 0.740 502 E HN 0.295 nan 8.360 nan 0.000 0.454 503 M N 1.611 121.213 119.600 0.002 0.000 2.538 503 M HA 0.007 4.487 4.480 -0.000 0.000 0.327 503 M C 0.336 176.636 176.300 -0.001 0.000 1.545 503 M CA 0.304 55.603 55.300 -0.000 0.000 1.380 503 M CB 0.348 32.942 32.600 -0.009 0.000 1.657 503 M HN 0.100 nan 8.290 nan 0.000 0.459 504 T N -0.968 113.587 114.554 0.003 0.000 3.129 504 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 504 T C 0.924 175.625 174.700 0.002 0.000 1.117 504 T CA -0.144 61.957 62.100 0.002 0.000 1.034 504 T CB -0.120 68.751 68.868 0.004 0.000 0.968 504 T HN 0.655 nan 8.240 nan 0.000 0.526 505 G N 0.777 109.578 108.800 0.002 0.000 2.599 505 G HA2 0.512 4.472 3.960 -0.000 0.000 0.264 505 G HA3 0.512 4.472 3.960 -0.000 0.000 0.264 505 G C -0.807 174.091 174.900 -0.004 0.000 1.200 505 G CA -0.728 44.372 45.100 0.001 0.000 0.896 505 G HN 0.332 nan 8.290 nan 0.000 0.536 506 K N -0.158 120.240 120.400 -0.004 0.000 2.345 506 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 506 K C 0.212 176.806 176.600 -0.010 0.000 0.934 506 K CA -0.502 55.781 56.287 -0.007 0.000 0.801 506 K CB 1.600 34.097 32.500 -0.005 0.000 1.137 506 K HN 0.494 nan 8.250 nan 0.000 0.424 507 S N 3.912 119.602 115.700 -0.016 0.000 2.593 507 S HA 0.001 4.471 4.470 -0.000 0.000 0.300 507 S C 1.044 175.634 174.600 -0.017 0.000 1.267 507 S CA -0.059 58.129 58.200 -0.020 0.000 1.065 507 S CB 0.025 63.209 63.200 -0.026 0.000 0.807 507 S HN 0.625 nan 8.310 nan 0.000 0.499 508 L N 4.874 126.087 121.223 -0.018 0.000 2.551 508 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 508 L C 0.489 177.345 176.870 -0.024 0.000 1.153 508 L CA 0.300 55.131 54.840 -0.015 0.000 0.851 508 L CB -0.390 41.663 42.059 -0.011 0.000 0.959 508 L HN 0.626 nan 8.230 nan 0.000 0.451 509 I N 0.206 120.760 120.570 -0.028 0.000 2.416 509 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 509 I C 0.366 176.466 176.117 -0.028 0.000 1.051 509 I CA -0.390 60.891 61.300 -0.032 0.000 1.375 509 I CB 1.111 39.091 38.000 -0.034 0.000 1.407 509 I HN -0.227 nan 8.210 nan 0.000 0.516 510 V N 0.000 119.896 119.914 -0.030 0.000 2.409 510 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 510 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 510 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 510 V HN 0.000 nan 8.190 nan 0.000 0.556