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 3khu_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMFEIKKICC IGAGYVGGPT CSVIAHMCPE IRVTVVDVNE SRINAWNSPT DATA SEQUENCE LPIYEPGLKE VVESCRGKNL FFSTNIDDAI KEADLVFISV NTPTKTYGMG DATA SEQUENCE KGRAADLKYI EACARRIVQN SNGYKIVTEK STVPVRAAES IRRIFDANTK DATA SEQUENCE PNLNLQVLSN PQFLAEGTAI KDLKNPDRVL IGGDETPEGQ RAVQALCAVY DATA SEQUENCE EHWVPREKIL TTNTWSSELS KLAANAFLAQ RISSINSISA LCEATGADVE DATA SEQUENCE EVATAIGMDQ RIGNKFLKAS VGFGGSCFQK DVLNLVYLCE ALNLPEVARY DATA SEQUENCE WQQVIDMNDY QRRRFASRII DSLFNTVTDK KIAILGFAFK KDTGDTRESS DATA SEQUENCE SIYISKYLMD EGAHLHIYDP KVPREQIVVD LSHPXXXEDD QVSRLVTISK DATA SEQUENCE DPYEACDGAH AVVICTEWDM FKELDYERIH KKMLKPAFIF DGRRVLDGLH DATA SEQUENCE NELQTIGFQI ETIGKKV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.620 174.600 0.033 0.000 1.055 0 S CA 0.000 58.216 58.200 0.026 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 M N 0.776 120.400 119.600 0.040 0.000 2.065 1 M HA 0.299 4.778 4.480 -0.002 0.000 0.259 1 M C 0.422 176.755 176.300 0.053 0.000 1.069 1 M CA 1.275 56.596 55.300 0.035 0.000 1.110 1 M CB -0.562 32.057 32.600 0.031 0.000 1.328 1 M HN 0.557 nan 8.290 nan 0.000 0.405 2 F N 1.679 121.604 119.950 -0.041 0.000 2.495 2 F HA 0.245 4.771 4.527 -0.002 0.000 0.365 2 F C 0.139 175.943 175.800 0.008 0.000 1.090 2 F CA -0.217 57.761 58.000 -0.037 0.000 1.235 2 F CB 0.193 39.158 39.000 -0.058 0.000 1.119 2 F HN 0.189 nan 8.300 nan 0.000 0.562 3 E N 6.496 126.147 120.200 -0.915 0.000 2.191 3 E HA 0.360 4.708 4.350 -0.002 0.000 0.263 3 E C -1.052 175.109 176.600 -0.731 0.000 0.881 3 E CA -0.770 55.290 56.400 -0.568 0.000 0.757 3 E CB 1.079 30.587 29.700 -0.319 0.000 1.147 3 E HN 0.616 nan 8.360 nan 0.000 0.414 4 I N 5.059 125.439 120.570 -0.316 0.000 2.396 4 I HA 0.075 4.244 4.170 -0.002 0.000 0.289 4 I C 1.095 177.138 176.117 -0.122 0.000 1.056 4 I CA 0.285 61.498 61.300 -0.146 0.000 1.365 4 I CB 0.723 38.731 38.000 0.013 0.000 1.407 4 I HN 0.504 nan 8.210 nan 0.000 0.509 5 K N 5.214 125.549 120.400 -0.107 0.000 2.425 5 K HA 0.271 4.590 4.320 -0.002 0.000 0.201 5 K C -0.115 176.457 176.600 -0.047 0.000 1.128 5 K CA 0.127 56.368 56.287 -0.077 0.000 1.000 5 K CB 0.763 33.214 32.500 -0.083 0.000 0.961 5 K HN 0.466 nan 8.250 nan 0.000 0.555 6 K N 1.403 121.784 120.400 -0.031 0.000 2.507 6 K HA 0.469 4.788 4.320 -0.002 0.000 0.251 6 K C -1.027 175.559 176.600 -0.024 0.000 0.943 6 K CA -0.405 55.868 56.287 -0.023 0.000 0.794 6 K CB 2.571 35.059 32.500 -0.020 0.000 1.188 6 K HN -0.097 nan 8.250 nan 0.000 0.428 7 I N 1.939 122.493 120.570 -0.025 0.000 2.465 7 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 7 I C -0.601 175.510 176.117 -0.010 0.000 1.014 7 I CA -1.023 60.261 61.300 -0.027 0.000 1.093 7 I CB 1.842 39.847 38.000 0.010 0.000 1.267 7 I HN 0.627 nan 8.210 nan 0.000 0.431 8 C N 6.532 125.826 119.300 -0.010 0.000 2.379 8 C HA 0.655 5.114 4.460 -0.002 0.000 0.323 8 C C -0.205 174.828 174.990 0.071 0.000 1.262 8 C CA -0.616 58.405 59.018 0.006 0.000 1.581 8 C CB 0.408 28.141 27.740 -0.012 0.000 2.221 8 C HN 0.952 nan 8.230 nan 0.000 0.497 9 C N 8.240 127.581 119.300 0.067 0.000 2.293 9 C HA 0.594 5.053 4.460 -0.002 0.000 0.323 9 C C -0.093 174.925 174.990 0.047 0.000 1.240 9 C CA -0.690 58.398 59.018 0.117 0.000 1.497 9 C CB -1.023 26.752 27.740 0.058 0.000 2.171 9 C HN 0.845 nan 8.230 nan 0.000 0.465 10 I N 6.499 127.112 120.570 0.072 0.000 2.347 10 I HA 0.498 4.667 4.170 -0.002 0.000 0.294 10 I C 0.926 177.065 176.117 0.038 0.000 1.090 10 I CA 0.991 62.320 61.300 0.048 0.000 1.314 10 I CB 0.209 38.243 38.000 0.057 0.000 1.423 10 I HN 1.045 nan 8.210 nan 0.000 0.503 11 G N 4.660 113.475 108.800 0.024 0.000 3.393 11 G HA2 0.154 4.112 3.960 -0.002 0.000 0.676 11 G HA3 0.154 4.112 3.960 -0.002 0.000 0.676 11 G C -0.434 174.482 174.900 0.027 0.000 1.224 11 G CA -0.417 44.698 45.100 0.025 0.000 1.109 11 G HN 0.872 nan 8.290 nan 0.000 0.519 12 A N 1.666 124.534 122.820 0.081 0.000 3.264 12 A HA 0.804 5.123 4.320 -0.002 0.000 0.299 12 A C 1.232 179.021 177.584 0.341 0.000 1.272 12 A CA 0.985 53.091 52.037 0.115 0.000 1.030 12 A CB -0.147 18.948 19.000 0.158 0.000 1.102 12 A HN 1.954 nan 8.150 nan 0.000 0.615 13 G N -1.469 107.463 108.800 0.220 0.000 2.736 13 G HA2 0.334 4.293 3.960 -0.002 0.000 0.229 13 G HA3 0.334 4.293 3.960 -0.002 0.000 0.229 13 G C 0.608 175.679 174.900 0.286 0.000 1.380 13 G CA -0.253 44.999 45.100 0.252 0.000 1.040 13 G HN 0.362 nan 8.290 nan 0.000 0.568 14 Y N -0.739 119.641 120.300 0.134 0.000 2.224 14 Y HA -0.116 4.433 4.550 -0.002 0.000 0.289 14 Y C 2.575 178.528 175.900 0.088 0.000 1.146 14 Y CA 2.108 60.278 58.100 0.117 0.000 1.182 14 Y CB 0.039 38.538 38.460 0.066 0.000 0.983 14 Y HN 0.027 nan 8.280 nan 0.000 0.524 15 V N -0.779 119.239 119.914 0.174 0.000 2.374 15 V HA -0.069 4.050 4.120 -0.002 0.000 0.241 15 V C 2.526 178.584 176.094 -0.060 0.000 1.034 15 V CA 1.626 63.954 62.300 0.046 0.000 1.037 15 V CB -1.234 30.623 31.823 0.058 0.000 0.682 15 V HN 0.520 nan 8.190 nan 0.000 0.463 16 G N 0.183 108.956 108.800 -0.045 0.000 2.402 16 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.216 16 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.216 16 G C 1.593 176.379 174.900 -0.190 0.000 1.162 16 G CA 1.014 46.039 45.100 -0.125 0.000 0.777 16 G HN 0.562 nan 8.290 nan 0.000 0.539 17 G N 1.608 110.301 108.800 -0.178 0.000 2.484 17 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.215 17 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.215 17 G C 0.056 174.789 174.900 -0.277 0.000 1.219 17 G CA 1.273 46.095 45.100 -0.463 0.000 0.791 17 G HN 0.386 nan 8.290 nan 0.000 0.550 18 P HA -0.049 nan 4.420 nan 0.000 0.215 18 P C 2.084 179.307 177.300 -0.128 0.000 1.157 18 P CA 1.912 64.958 63.100 -0.090 0.000 0.868 18 P CB -0.268 31.341 31.700 -0.151 0.000 0.788 19 T N -1.325 113.143 114.554 -0.143 0.000 2.708 19 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 19 T C 1.863 176.463 174.700 -0.167 0.000 1.037 19 T CA 1.468 63.491 62.100 -0.128 0.000 1.146 19 T CB -1.332 67.432 68.868 -0.172 0.000 0.865 19 T HN 0.143 nan 8.240 nan 0.000 0.435 20 C N 1.346 120.512 119.300 -0.224 0.000 2.448 20 C HA 0.056 4.515 4.460 -0.002 0.000 0.280 20 C C 3.179 178.038 174.990 -0.218 0.000 1.398 20 C CA 0.340 59.229 59.018 -0.215 0.000 1.774 20 C CB -1.206 26.395 27.740 -0.232 0.000 1.888 20 C HN 0.535 nan 8.230 nan 0.000 0.519 21 S N 0.782 116.358 115.700 -0.207 0.000 2.368 21 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 21 S C 1.932 176.438 174.600 -0.157 0.000 1.029 21 S CA 1.331 59.436 58.200 -0.157 0.000 0.988 21 S CB -0.287 62.870 63.200 -0.071 0.000 0.838 21 S HN 0.492 nan 8.310 nan 0.000 0.462 22 V N 2.208 122.013 119.914 -0.182 0.000 2.343 22 V HA -0.153 3.965 4.120 -0.002 0.000 0.247 22 V C 2.059 177.912 176.094 -0.402 0.000 1.051 22 V CA 1.407 63.549 62.300 -0.263 0.000 1.036 22 V CB -0.673 31.001 31.823 -0.249 0.000 0.654 22 V HN 0.438 nan 8.190 nan 0.000 0.451 23 I N 0.493 120.868 120.570 -0.325 0.000 2.151 23 I HA -0.304 3.864 4.170 -0.002 0.000 0.243 23 I C 2.684 178.640 176.117 -0.268 0.000 1.080 23 I CA 1.733 62.845 61.300 -0.313 0.000 1.339 23 I CB -0.622 37.314 38.000 -0.107 0.000 1.039 23 I HN 0.311 nan 8.210 nan 0.000 0.409 24 A N -0.042 122.659 122.820 -0.198 0.000 1.902 24 A HA -0.319 4.000 4.320 -0.002 0.000 0.217 24 A C 2.179 179.671 177.584 -0.154 0.000 1.181 24 A CA 2.207 54.144 52.037 -0.168 0.000 0.623 24 A CB -1.052 17.847 19.000 -0.168 0.000 0.818 24 A HN 0.561 nan 8.150 nan 0.000 0.443 25 H N -1.103 117.820 119.070 -0.245 0.000 2.387 25 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 25 H C 1.703 176.887 175.328 -0.241 0.000 1.090 25 H CA 2.065 57.979 56.048 -0.223 0.000 1.332 25 H CB -0.033 29.592 29.762 -0.229 0.000 1.386 25 H HN 0.319 nan 8.280 nan 0.000 0.516 26 M N -0.791 118.586 119.600 -0.371 0.000 2.509 26 M HA 0.125 4.604 4.480 -0.002 0.000 0.250 26 M C 0.197 176.379 176.300 -0.197 0.000 1.132 26 M CA 0.267 55.349 55.300 -0.363 0.000 1.080 26 M CB -0.110 32.111 32.600 -0.632 0.000 1.408 26 M HN 0.270 nan 8.290 nan 0.000 0.484 27 C N 1.539 120.691 119.300 -0.247 0.000 3.003 27 C HA 0.318 4.777 4.460 -0.002 0.000 0.241 27 C C -1.297 173.574 174.990 -0.199 0.000 1.224 27 C CA -0.999 57.844 59.018 -0.293 0.000 1.560 27 C CB 0.015 27.494 27.740 -0.434 0.000 1.768 27 C HN 0.213 nan 8.230 nan 0.000 0.440 28 P HA -0.155 nan 4.420 nan 0.000 0.220 28 P C 1.527 178.784 177.300 -0.072 0.000 1.148 28 P CA 1.484 64.522 63.100 -0.104 0.000 0.803 28 P CB 0.185 31.835 31.700 -0.082 0.000 0.782 29 E N -0.000 120.159 120.200 -0.068 0.000 2.489 29 E HA -0.000 4.349 4.350 -0.002 0.000 0.193 29 E C 0.296 176.863 176.600 -0.055 0.000 1.057 29 E CA 0.065 56.440 56.400 -0.043 0.000 0.866 29 E CB -0.481 29.209 29.700 -0.016 0.000 0.916 29 E HN 0.270 nan 8.360 nan 0.000 0.500 30 I N 1.978 122.496 120.570 -0.086 0.000 2.336 30 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 30 I C 0.530 176.620 176.117 -0.045 0.000 0.991 30 I CA -0.868 60.386 61.300 -0.077 0.000 1.227 30 I CB 1.436 39.367 38.000 -0.115 0.000 1.366 30 I HN -0.166 nan 8.210 nan 0.000 0.466 31 R N 5.836 126.328 120.500 -0.013 0.000 2.267 31 R HA 0.495 4.834 4.340 -0.002 0.000 0.319 31 R C -1.391 174.921 176.300 0.020 0.000 1.067 31 R CA -0.309 55.815 56.100 0.040 0.000 0.936 31 R CB 0.875 31.201 30.300 0.043 0.000 1.006 31 R HN 0.462 nan 8.270 nan 0.000 0.452 32 V N 4.168 124.098 119.914 0.026 0.000 2.407 32 V HA 0.293 4.412 4.120 -0.002 0.000 0.291 32 V C -0.436 175.632 176.094 -0.045 0.000 1.018 32 V CA -0.663 61.614 62.300 -0.038 0.000 0.842 32 V CB 1.911 33.668 31.823 -0.109 0.000 0.996 32 V HN 0.792 nan 8.190 nan 0.000 0.426 33 T N 4.389 118.911 114.554 -0.054 0.000 2.833 33 T HA 0.477 4.826 4.350 -0.002 0.000 0.297 33 T C -0.261 174.353 174.700 -0.142 0.000 1.015 33 T CA -0.377 61.680 62.100 -0.073 0.000 0.963 33 T CB 1.416 70.267 68.868 -0.029 0.000 0.955 33 T HN 0.322 nan 8.240 nan 0.000 0.449 34 V N 4.837 124.573 119.914 -0.298 0.000 2.407 34 V HA 0.627 4.746 4.120 -0.002 0.000 0.278 34 V C 0.412 176.446 176.094 -0.101 0.000 1.037 34 V CA -0.652 61.490 62.300 -0.264 0.000 0.900 34 V CB 1.013 32.525 31.823 -0.520 0.000 0.983 34 V HN 0.774 nan 8.190 nan 0.000 0.459 35 V N 1.178 121.074 119.914 -0.029 0.000 3.001 35 V HA 0.857 4.976 4.120 -0.002 0.000 0.314 35 V C -1.027 175.095 176.094 0.047 0.000 1.099 35 V CA -0.562 61.754 62.300 0.027 0.000 0.989 35 V CB 2.362 34.197 31.823 0.020 0.000 1.040 35 V HN 0.831 nan 8.190 nan 0.000 0.434 36 D N 0.264 120.704 120.400 0.066 0.000 2.717 36 D HA 0.310 4.949 4.640 -0.002 0.000 0.223 36 D C 0.517 176.850 176.300 0.056 0.000 1.240 36 D CA 0.130 54.169 54.000 0.066 0.000 0.801 36 D CB 2.704 43.569 40.800 0.108 0.000 1.556 36 D HN 0.748 nan 8.370 nan 0.000 0.462 37 V N 0.922 120.856 119.914 0.034 0.000 2.667 37 V HA 0.047 4.166 4.120 -0.002 0.000 0.252 37 V C 0.956 177.071 176.094 0.036 0.000 1.065 37 V CA 0.696 63.015 62.300 0.031 0.000 1.083 37 V CB -0.482 31.351 31.823 0.017 0.000 0.692 37 V HN 0.408 nan 8.190 nan 0.000 0.468 38 N N 1.737 120.461 118.700 0.040 0.000 2.402 38 N HA 0.027 4.765 4.740 -0.002 0.000 0.259 38 N C 0.963 176.511 175.510 0.063 0.000 1.167 38 N CA 0.462 53.538 53.050 0.044 0.000 0.949 38 N CB 0.926 39.437 38.487 0.040 0.000 1.212 38 N HN 0.617 nan 8.380 nan 0.000 0.493 39 E N 2.093 122.324 120.200 0.052 0.000 2.077 39 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 39 E C 1.264 177.895 176.600 0.053 0.000 0.989 39 E CA 0.929 57.363 56.400 0.056 0.000 0.800 39 E CB 0.117 29.843 29.700 0.043 0.000 0.746 39 E HN 0.623 nan 8.360 nan 0.000 0.452 40 S N 0.204 115.925 115.700 0.034 0.000 2.370 40 S HA -0.237 4.232 4.470 -0.002 0.000 0.226 40 S C 2.054 176.661 174.600 0.011 0.000 1.033 40 S CA 1.727 59.936 58.200 0.016 0.000 1.011 40 S CB -0.239 62.962 63.200 0.003 0.000 0.852 40 S HN 0.259 nan 8.310 nan 0.000 0.457 41 R N 0.072 120.593 120.500 0.034 0.000 2.075 41 R HA 0.018 4.357 4.340 -0.002 0.000 0.232 41 R C 2.164 178.551 176.300 0.145 0.000 1.126 41 R CA 1.520 57.644 56.100 0.039 0.000 0.963 41 R CB -0.303 30.054 30.300 0.095 0.000 0.858 41 R HN 0.392 nan 8.270 nan 0.000 0.435 42 I N 1.942 122.636 120.570 0.208 0.000 2.163 42 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 42 I C 1.602 177.819 176.117 0.165 0.000 1.085 42 I CA 1.390 62.848 61.300 0.263 0.000 1.347 42 I CB -1.410 36.713 38.000 0.205 0.000 1.044 42 I HN 0.266 nan 8.210 nan 0.000 0.408 43 N N 1.418 120.170 118.700 0.087 0.000 2.069 43 N HA -0.153 4.585 4.740 -0.002 0.000 0.191 43 N C 1.931 177.433 175.510 -0.013 0.000 1.031 43 N CA 1.785 54.860 53.050 0.041 0.000 0.852 43 N CB -0.418 38.082 38.487 0.022 0.000 1.018 43 N HN 0.387 nan 8.380 nan 0.000 0.423 44 A N 0.068 122.845 122.820 -0.071 0.000 1.933 44 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 44 A C 2.084 179.507 177.584 -0.270 0.000 1.175 44 A CA 1.120 53.046 52.037 -0.185 0.000 0.628 44 A CB -1.138 17.703 19.000 -0.264 0.000 0.814 44 A HN 0.446 nan 8.150 nan 0.000 0.444 45 W N 0.196 121.315 121.300 -0.302 0.000 2.392 45 W HA -0.061 4.598 4.660 -0.002 0.000 0.279 45 W C 1.474 177.661 176.519 -0.553 0.000 1.225 45 W CA 0.799 57.758 57.345 -0.644 0.000 1.233 45 W CB -0.056 28.663 29.460 -1.236 0.000 1.122 45 W HN 0.281 nan 8.180 nan 0.000 0.561 46 N N 0.071 118.742 118.700 -0.048 0.000 2.383 46 N HA -0.008 4.730 4.740 -0.002 0.000 0.192 46 N C 0.367 175.876 175.510 -0.002 0.000 1.141 46 N CA 0.682 53.745 53.050 0.022 0.000 0.851 46 N CB -0.021 38.524 38.487 0.097 0.000 0.976 46 N HN 0.043 nan 8.380 nan 0.000 0.465 47 S N -0.393 115.278 115.700 -0.048 0.000 2.766 47 S HA 0.572 5.041 4.470 -0.002 0.000 0.307 47 S C -2.022 172.547 174.600 -0.053 0.000 1.121 47 S CA -1.058 57.114 58.200 -0.047 0.000 0.980 47 S CB 2.053 65.215 63.200 -0.064 0.000 1.159 47 S HN -0.218 nan 8.310 nan 0.000 0.546 48 P HA 0.203 nan 4.420 nan 0.000 0.236 48 P C -0.207 177.060 177.300 -0.055 0.000 1.177 48 P CA 0.586 63.663 63.100 -0.039 0.000 0.773 48 P CB -0.050 31.634 31.700 -0.026 0.000 0.878 49 T N 1.523 116.030 114.554 -0.079 0.000 2.947 49 T HA 0.337 4.686 4.350 -0.002 0.000 0.337 49 T C 0.182 174.779 174.700 -0.170 0.000 1.139 49 T CA -0.491 61.551 62.100 -0.097 0.000 0.992 49 T CB -0.027 68.791 68.868 -0.083 0.000 1.043 49 T HN -0.109 nan 8.240 nan 0.000 0.498 50 L N 5.037 126.137 121.223 -0.204 0.000 2.485 50 L HA 0.185 4.523 4.340 -0.002 0.000 0.275 50 L C -0.657 175.946 176.870 -0.445 0.000 1.207 50 L CA -1.529 53.067 54.840 -0.408 0.000 0.855 50 L CB 0.565 42.388 42.059 -0.393 0.000 1.114 50 L HN 0.347 nan 8.230 nan 0.000 0.485 51 P HA 0.013 nan 4.420 nan 0.000 0.233 51 P C 0.036 177.130 177.300 -0.343 0.000 1.167 51 P CA 0.910 63.720 63.100 -0.484 0.000 0.770 51 P CB 0.431 31.778 31.700 -0.588 0.000 0.837 52 I N 0.159 120.476 120.570 -0.421 0.000 2.406 52 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 52 I C -0.451 175.620 176.117 -0.076 0.000 0.999 52 I CA -1.852 59.355 61.300 -0.155 0.000 1.124 52 I CB 0.933 38.864 38.000 -0.116 0.000 1.289 52 I HN -0.135 nan 8.210 nan 0.000 0.441 53 Y N 6.507 126.778 120.300 -0.048 0.000 2.383 53 Y HA 0.405 4.953 4.550 -0.002 0.000 0.344 53 Y C -0.173 175.743 175.900 0.025 0.000 0.986 53 Y CA 0.133 58.218 58.100 -0.024 0.000 1.175 53 Y CB 0.532 38.988 38.460 -0.007 0.000 1.152 53 Y HN 0.469 nan 8.280 nan 0.000 0.511 54 E N 7.750 127.467 120.200 -0.804 0.000 2.308 54 E HA 0.290 4.639 4.350 -0.002 0.000 0.275 54 E C -2.827 173.299 176.600 -0.791 0.000 0.890 54 E CA -2.259 53.730 56.400 -0.686 0.000 0.754 54 E CB 1.983 31.501 29.700 -0.303 0.000 1.207 54 E HN 0.455 nan 8.360 nan 0.000 0.426 55 P HA 0.029 nan 4.420 nan 0.000 0.262 55 P C 0.839 178.031 177.300 -0.180 0.000 1.182 55 P CA 1.037 63.970 63.100 -0.278 0.000 0.761 55 P CB 0.404 32.044 31.700 -0.100 0.000 0.795 56 G N 2.064 110.793 108.800 -0.119 0.000 2.234 56 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 56 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 56 G C 0.680 175.511 174.900 -0.115 0.000 0.987 56 G CA 0.369 45.411 45.100 -0.097 0.000 0.625 56 G HN 0.565 nan 8.290 nan 0.000 0.532 57 L N 1.079 122.223 121.223 -0.132 0.000 2.072 57 L HA 0.328 4.666 4.340 -0.002 0.000 0.205 57 L C 2.552 179.394 176.870 -0.048 0.000 1.079 57 L CA 3.013 57.796 54.840 -0.094 0.000 0.752 57 L CB -0.585 41.416 42.059 -0.097 0.000 0.906 57 L HN 0.325 nan 8.230 nan 0.000 0.436 58 K N -0.280 120.093 120.400 -0.045 0.000 2.044 58 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 58 K C 1.869 178.453 176.600 -0.026 0.000 1.049 58 K CA 1.984 58.261 56.287 -0.017 0.000 0.927 58 K CB -0.112 32.388 32.500 0.000 0.000 0.713 58 K HN 0.532 nan 8.250 nan 0.000 0.443 59 E N 0.297 120.467 120.200 -0.049 0.000 2.152 59 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 59 E C 2.170 178.702 176.600 -0.113 0.000 0.983 59 E CA 0.806 57.169 56.400 -0.062 0.000 0.818 59 E CB -0.493 29.172 29.700 -0.057 0.000 0.758 59 E HN 0.150 nan 8.360 nan 0.000 0.467 60 V N 1.689 121.502 119.914 -0.168 0.000 2.307 60 V HA -0.195 3.923 4.120 -0.002 0.000 0.245 60 V C 2.635 178.655 176.094 -0.124 0.000 1.045 60 V CA 1.352 63.484 62.300 -0.281 0.000 1.024 60 V CB -0.426 31.218 31.823 -0.298 0.000 0.651 60 V HN 0.071 nan 8.190 nan 0.000 0.449 61 V N -0.047 119.849 119.914 -0.029 0.000 2.295 61 V HA -0.266 3.852 4.120 -0.002 0.000 0.246 61 V C 2.382 178.496 176.094 0.035 0.000 1.049 61 V CA 2.098 64.432 62.300 0.057 0.000 1.024 61 V CB -0.692 31.221 31.823 0.148 0.000 0.648 61 V HN 0.610 nan 8.190 nan 0.000 0.447 62 E N 0.654 120.861 120.200 0.012 0.000 2.204 62 E HA -0.168 4.180 4.350 -0.002 0.000 0.195 62 E C 2.268 178.870 176.600 0.003 0.000 0.990 62 E CA 1.402 57.806 56.400 0.007 0.000 0.821 62 E CB -0.195 29.506 29.700 0.001 0.000 0.750 62 E HN 0.762 nan 8.360 nan 0.000 0.477 63 S N -0.098 115.606 115.700 0.005 0.000 2.481 63 S HA -0.092 4.376 4.470 -0.002 0.000 0.231 63 S C 1.997 176.615 174.600 0.030 0.000 0.996 63 S CA 0.833 59.056 58.200 0.038 0.000 0.942 63 S CB -0.210 63.054 63.200 0.105 0.000 0.768 63 S HN 0.504 nan 8.310 nan 0.000 0.520 64 C N -0.945 118.354 119.300 -0.001 0.000 4.154 64 C HA 0.499 4.958 4.460 -0.002 0.000 0.359 64 C C 0.615 175.515 174.990 -0.149 0.000 1.702 64 C CA -0.979 58.002 59.018 -0.060 0.000 1.900 64 C CB -1.214 26.497 27.740 -0.048 0.000 3.051 64 C HN 0.463 nan 8.230 nan 0.000 0.670 65 R N 1.548 121.987 120.500 -0.102 0.000 2.522 65 R HA 0.431 4.770 4.340 -0.002 0.000 0.284 65 R C 1.528 177.694 176.300 -0.224 0.000 1.032 65 R CA 1.816 57.827 56.100 -0.148 0.000 1.049 65 R CB 0.021 30.345 30.300 0.040 0.000 0.956 65 R HN 1.219 nan 8.270 nan 0.000 0.422 66 G N 3.338 111.851 108.800 -0.479 0.000 2.253 66 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.251 66 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.251 66 G C 0.646 175.383 174.900 -0.271 0.000 0.998 66 G CA 0.631 45.531 45.100 -0.333 0.000 0.621 66 G HN 0.646 nan 8.290 nan 0.000 0.524 67 K N -0.073 120.138 120.400 -0.315 0.000 2.159 67 K HA 0.135 4.454 4.320 -0.002 0.000 0.210 67 K C 1.726 178.270 176.600 -0.092 0.000 1.026 67 K CA 0.927 57.143 56.287 -0.118 0.000 0.959 67 K CB -0.128 32.322 32.500 -0.084 0.000 0.890 67 K HN 0.400 nan 8.250 nan 0.000 0.459 68 N N 0.595 119.174 118.700 -0.201 0.000 2.160 68 N HA 0.050 4.788 4.740 -0.002 0.000 0.226 68 N C -0.520 174.859 175.510 -0.218 0.000 1.256 68 N CA -0.173 52.832 53.050 -0.076 0.000 0.890 68 N CB 0.414 38.877 38.487 -0.041 0.000 1.116 68 N HN 0.039 nan 8.380 nan 0.000 0.517 69 L N 0.711 121.589 121.223 -0.574 0.000 2.333 69 L HA 0.683 5.022 4.340 -0.002 0.000 0.280 69 L C -1.820 174.500 176.870 -0.917 0.000 1.004 69 L CA -0.637 53.873 54.840 -0.549 0.000 0.820 69 L CB 0.901 42.737 42.059 -0.372 0.000 1.247 69 L HN -0.072 nan 8.230 nan 0.000 0.416 70 F N 4.679 124.414 119.950 -0.358 0.000 2.565 70 F HA 0.590 5.115 4.527 -0.002 0.000 0.313 70 F C -0.873 174.634 175.800 -0.488 0.000 1.091 70 F CA -0.374 57.473 58.000 -0.256 0.000 0.915 70 F CB 1.911 40.833 39.000 -0.131 0.000 1.208 70 F HN 0.201 nan 8.300 nan 0.000 0.453 71 F N 1.536 121.553 119.950 0.112 0.000 2.467 71 F HA 0.653 5.179 4.527 -0.002 0.000 0.336 71 F C 0.097 175.950 175.800 0.088 0.000 1.123 71 F CA -0.629 57.395 58.000 0.039 0.000 0.964 71 F CB 2.100 41.118 39.000 0.030 0.000 1.136 71 F HN 0.378 nan 8.300 nan 0.000 0.447 72 S N 0.358 116.177 115.700 0.200 0.000 2.550 72 S HA 0.389 4.857 4.470 -0.002 0.000 0.270 72 S C 0.320 174.980 174.600 0.100 0.000 1.145 72 S CA -0.169 58.111 58.200 0.134 0.000 0.852 72 S CB 1.412 64.660 63.200 0.080 0.000 1.119 72 S HN 0.738 nan 8.310 nan 0.000 0.465 73 T N 0.222 114.826 114.554 0.083 0.000 3.107 73 T HA 0.181 4.530 4.350 -0.002 0.000 0.249 73 T C 0.591 175.316 174.700 0.042 0.000 1.096 73 T CA 0.118 62.257 62.100 0.064 0.000 1.012 73 T CB -0.469 68.435 68.868 0.060 0.000 0.977 73 T HN 0.420 nan 8.240 nan 0.000 0.527 74 N N 1.606 120.325 118.700 0.032 0.000 2.895 74 N HA 0.237 4.976 4.740 -0.002 0.000 0.277 74 N C 0.791 176.306 175.510 0.009 0.000 1.185 74 N CA -0.466 52.593 53.050 0.015 0.000 1.106 74 N CB -0.677 37.812 38.487 0.002 0.000 1.422 74 N HN 0.451 nan 8.380 nan 0.000 0.521 75 I N 0.380 120.959 120.570 0.015 0.000 2.179 75 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 75 I C 1.348 177.467 176.117 0.004 0.000 1.088 75 I CA 0.885 62.193 61.300 0.013 0.000 1.357 75 I CB 0.036 38.050 38.000 0.022 0.000 1.051 75 I HN 0.282 nan 8.210 nan 0.000 0.409 76 D N 0.922 121.324 120.400 0.003 0.000 2.104 76 D HA -0.185 4.453 4.640 -0.002 0.000 0.194 76 D C 1.778 178.070 176.300 -0.014 0.000 0.994 76 D CA 1.359 55.357 54.000 -0.003 0.000 0.830 76 D CB -0.386 40.414 40.800 -0.001 0.000 0.959 76 D HN 0.303 nan 8.370 nan 0.000 0.452 77 D N 0.186 120.575 120.400 -0.018 0.000 2.183 77 D HA -0.010 4.629 4.640 -0.002 0.000 0.203 77 D C 2.009 178.287 176.300 -0.036 0.000 0.969 77 D CA 0.878 54.861 54.000 -0.029 0.000 0.842 77 D CB -0.186 40.593 40.800 -0.035 0.000 0.957 77 D HN 0.109 nan 8.370 nan 0.000 0.484 78 A N 0.948 123.749 122.820 -0.032 0.000 1.877 78 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 78 A C 2.350 179.916 177.584 -0.031 0.000 1.186 78 A CA 0.957 52.972 52.037 -0.036 0.000 0.620 78 A CB -0.752 18.232 19.000 -0.026 0.000 0.822 78 A HN 0.180 nan 8.150 nan 0.000 0.443 79 I N -0.657 119.899 120.570 -0.024 0.000 2.179 79 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 79 I C 2.580 178.673 176.117 -0.039 0.000 1.088 79 I CA 1.853 63.136 61.300 -0.029 0.000 1.357 79 I CB -0.289 37.698 38.000 -0.022 0.000 1.051 79 I HN 0.350 nan 8.210 nan 0.000 0.409 80 K N 0.667 121.046 120.400 -0.035 0.000 2.063 80 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 80 K C 1.913 178.493 176.600 -0.033 0.000 1.048 80 K CA 1.463 57.728 56.287 -0.036 0.000 0.928 80 K CB 0.072 32.553 32.500 -0.031 0.000 0.713 80 K HN 0.208 nan 8.250 nan 0.000 0.442 81 E N 0.007 120.187 120.200 -0.034 0.000 2.358 81 E HA 0.015 4.363 4.350 -0.002 0.000 0.195 81 E C 0.187 176.774 176.600 -0.021 0.000 1.010 81 E CA 0.214 56.596 56.400 -0.030 0.000 0.856 81 E CB 0.153 29.826 29.700 -0.044 0.000 0.795 81 E HN 0.287 nan 8.360 nan 0.000 0.504 82 A N 1.502 124.306 122.820 -0.026 0.000 2.388 82 A HA 0.107 4.426 4.320 -0.002 0.000 0.257 82 A C 0.639 178.222 177.584 -0.001 0.000 1.095 82 A CA -0.335 51.688 52.037 -0.023 0.000 0.791 82 A CB 0.483 19.459 19.000 -0.040 0.000 1.029 82 A HN -0.129 nan 8.150 nan 0.000 0.489 83 D N 0.193 120.614 120.400 0.035 0.000 2.183 83 D HA 0.056 4.695 4.640 -0.002 0.000 0.205 83 D C 0.090 176.411 176.300 0.035 0.000 0.962 83 D CA 1.080 55.157 54.000 0.128 0.000 0.849 83 D CB 0.131 41.074 40.800 0.239 0.000 0.978 83 D HN 0.374 nan 8.370 nan 0.000 0.488 84 L N 0.827 122.022 121.223 -0.048 0.000 2.385 84 L HA 0.376 4.715 4.340 -0.002 0.000 0.273 84 L C -1.363 175.381 176.870 -0.210 0.000 0.990 84 L CA -0.664 54.074 54.840 -0.171 0.000 0.821 84 L CB 2.371 44.279 42.059 -0.250 0.000 1.279 84 L HN -0.350 nan 8.230 nan 0.000 0.412 85 V N 5.506 125.293 119.914 -0.212 0.000 2.350 85 V HA 0.406 4.525 4.120 -0.002 0.000 0.285 85 V C -0.384 175.631 176.094 -0.132 0.000 1.014 85 V CA -0.365 61.860 62.300 -0.125 0.000 0.831 85 V CB 0.950 32.740 31.823 -0.055 0.000 1.000 85 V HN 0.522 nan 8.190 nan 0.000 0.433 86 F N 4.714 124.664 119.950 0.000 0.000 2.427 86 F HA 0.473 4.999 4.527 -0.002 0.000 0.352 86 F C 0.556 176.361 175.800 0.010 0.000 1.100 86 F CA -0.546 57.458 58.000 0.008 0.000 1.191 86 F CB 0.870 39.869 39.000 -0.002 0.000 1.128 86 F HN 0.281 nan 8.300 nan 0.000 0.533 87 I N 2.706 123.419 120.570 0.239 0.000 2.312 87 I HA 0.171 4.340 4.170 -0.002 0.000 0.290 87 I C 0.331 176.519 176.117 0.118 0.000 1.008 87 I CA -0.102 61.283 61.300 0.142 0.000 1.226 87 I CB 1.249 39.310 38.000 0.101 0.000 1.371 87 I HN 0.492 nan 8.210 nan 0.000 0.468 88 S N 6.401 122.147 115.700 0.078 0.000 2.617 88 S HA 0.304 4.773 4.470 -0.002 0.000 0.237 88 S C -0.330 174.289 174.600 0.032 0.000 1.142 88 S CA -0.561 57.660 58.200 0.035 0.000 1.167 88 S CB -0.085 63.109 63.200 -0.009 0.000 1.068 88 S HN 0.435 nan 8.310 nan 0.000 0.470 89 V N 0.546 120.485 119.914 0.042 0.000 2.966 89 V HA 0.681 4.800 4.120 -0.002 0.000 0.317 89 V C 0.239 176.365 176.094 0.053 0.000 1.070 89 V CA -1.176 61.139 62.300 0.026 0.000 1.008 89 V CB 1.043 32.885 31.823 0.031 0.000 1.070 89 V HN 0.425 nan 8.190 nan 0.000 0.457 90 N N 1.736 120.463 118.700 0.044 0.000 2.479 90 N HA 0.290 5.028 4.740 -0.002 0.000 0.257 90 N C 0.014 175.631 175.510 0.178 0.000 1.232 90 N CA 0.667 53.770 53.050 0.090 0.000 0.920 90 N CB 0.828 39.357 38.487 0.071 0.000 1.105 90 N HN 1.139 nan 8.380 nan 0.000 0.444 91 T N 1.190 115.808 114.554 0.107 0.000 3.155 91 T HA 0.447 4.795 4.350 -0.002 0.000 0.384 91 T C -2.753 171.971 174.700 0.039 0.000 1.351 91 T CA -1.772 60.377 62.100 0.081 0.000 1.198 91 T CB 1.092 69.981 68.868 0.036 0.000 1.106 91 T HN 0.323 nan 8.240 nan 0.000 0.564 92 P HA 0.240 nan 4.420 nan 0.000 0.274 92 P C 0.011 177.279 177.300 -0.053 0.000 1.237 92 P CA -0.154 62.950 63.100 0.007 0.000 0.793 92 P CB 0.487 32.207 31.700 0.033 0.000 0.977 93 T N 2.042 116.558 114.554 -0.063 0.000 2.928 93 T HA 0.041 4.390 4.350 -0.002 0.000 0.305 93 T C 0.589 175.199 174.700 -0.150 0.000 1.035 93 T CA 0.019 62.060 62.100 -0.098 0.000 1.145 93 T CB -0.137 68.687 68.868 -0.073 0.000 0.963 93 T HN 0.243 nan 8.240 nan 0.000 0.545 94 K N 2.168 122.453 120.400 -0.191 0.000 2.451 94 K HA 0.066 4.384 4.320 -0.002 0.000 0.280 94 K C 1.505 177.950 176.600 -0.258 0.000 1.020 94 K CA 0.034 56.163 56.287 -0.264 0.000 1.008 94 K CB 0.412 32.771 32.500 -0.234 0.000 0.917 94 K HN 0.771 nan 8.250 nan 0.000 0.478 95 T N -0.680 113.635 114.554 -0.398 0.000 3.040 95 T HA 0.057 4.406 4.350 -0.002 0.000 0.250 95 T C -0.023 174.580 174.700 -0.161 0.000 1.058 95 T CA 0.011 61.953 62.100 -0.264 0.000 0.988 95 T CB -0.144 68.582 68.868 -0.237 0.000 0.993 95 T HN 0.558 nan 8.240 nan 0.000 0.519 96 Y N -1.252 119.033 120.300 -0.026 0.000 2.655 96 Y HA 0.740 5.289 4.550 -0.002 0.000 0.336 96 Y C 0.574 176.459 175.900 -0.026 0.000 1.154 96 Y CA -1.761 56.327 58.100 -0.020 0.000 1.055 96 Y CB 0.831 39.282 38.460 -0.015 0.000 1.295 96 Y HN 0.371 nan 8.280 nan 0.000 0.465 97 G N 0.862 109.817 108.800 0.258 0.000 2.584 97 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.229 97 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.229 97 G C -0.798 174.156 174.900 0.089 0.000 1.320 97 G CA -0.498 44.701 45.100 0.165 0.000 0.891 97 G HN 0.739 nan 8.290 nan 0.000 0.573 98 M N 1.701 121.347 119.600 0.076 0.000 2.227 98 M HA 0.398 4.877 4.480 -0.002 0.000 0.349 98 M C 1.563 177.872 176.300 0.016 0.000 1.443 98 M CA 1.460 56.805 55.300 0.075 0.000 1.110 98 M CB -0.425 32.235 32.600 0.100 0.000 1.773 98 M HN 2.523 nan 8.290 nan 0.000 0.463 99 G N 2.892 111.704 108.800 0.020 0.000 2.137 99 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.237 99 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.237 99 G C 0.230 175.014 174.900 -0.194 0.000 1.002 99 G CA 0.234 45.214 45.100 -0.201 0.000 0.702 99 G HN 0.746 nan 8.290 nan 0.000 0.515 100 K N 0.329 120.688 120.400 -0.068 0.000 2.504 100 K HA 0.342 4.660 4.320 -0.002 0.000 0.278 100 K C 1.665 178.232 176.600 -0.056 0.000 1.025 100 K CA 1.357 57.611 56.287 -0.055 0.000 1.093 100 K CB -0.426 32.078 32.500 0.007 0.000 0.873 100 K HN 1.562 nan 8.250 nan 0.000 0.483 101 G N 3.772 112.527 108.800 -0.076 0.000 2.179 101 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 101 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 101 G C 0.640 175.511 174.900 -0.048 0.000 0.977 101 G CA 0.591 45.664 45.100 -0.045 0.000 0.641 101 G HN 0.761 nan 8.290 nan 0.000 0.533 102 R N -0.722 119.714 120.500 -0.107 0.000 3.062 102 R HA 0.504 4.842 4.340 -0.002 0.000 0.161 102 R C 1.328 177.491 176.300 -0.228 0.000 0.778 102 R CA 0.258 56.300 56.100 -0.097 0.000 1.168 102 R CB -0.114 30.182 30.300 -0.007 0.000 1.618 102 R HN 0.714 nan 8.270 nan 0.000 0.566 103 A N 1.964 124.468 122.820 -0.527 0.000 2.483 103 A HA 0.567 4.886 4.320 -0.002 0.000 0.238 103 A C 0.174 177.584 177.584 -0.290 0.000 1.070 103 A CA 0.114 51.749 52.037 -0.669 0.000 0.770 103 A CB 0.214 18.619 19.000 -0.993 0.000 1.008 103 A HN 0.384 nan 8.150 nan 0.000 0.497 104 A N 1.544 124.260 122.820 -0.174 0.000 2.354 104 A HA 0.488 4.806 4.320 -0.002 0.000 0.269 104 A C -0.059 177.460 177.584 -0.108 0.000 1.109 104 A CA -0.348 51.628 52.037 -0.102 0.000 0.800 104 A CB 0.246 19.220 19.000 -0.043 0.000 1.045 104 A HN 0.794 nan 8.150 nan 0.000 0.489 105 D N 2.271 122.604 120.400 -0.111 0.000 2.347 105 D HA 0.282 4.920 4.640 -0.002 0.000 0.235 105 D C 0.462 176.694 176.300 -0.112 0.000 1.149 105 D CA -0.077 53.844 54.000 -0.132 0.000 0.850 105 D CB 0.705 41.392 40.800 -0.189 0.000 1.061 105 D HN 0.429 nan 8.370 nan 0.000 0.487 106 L N 4.117 125.289 121.223 -0.086 0.000 2.627 106 L HA -0.027 4.312 4.340 -0.002 0.000 0.233 106 L C 2.334 179.152 176.870 -0.087 0.000 1.144 106 L CA 0.055 54.859 54.840 -0.061 0.000 0.892 106 L CB -0.123 41.915 42.059 -0.035 0.000 1.039 106 L HN 0.415 nan 8.230 nan 0.000 0.442 107 K N -0.418 119.871 120.400 -0.186 0.000 2.044 107 K HA -0.251 4.068 4.320 -0.002 0.000 0.210 107 K C 1.648 178.166 176.600 -0.137 0.000 1.049 107 K CA 1.771 57.927 56.287 -0.218 0.000 0.927 107 K CB -0.624 31.661 32.500 -0.360 0.000 0.713 107 K HN 0.140 nan 8.250 nan 0.000 0.443 108 Y N 1.560 121.864 120.300 0.005 0.000 2.220 108 Y HA -0.038 4.510 4.550 -0.002 0.000 0.291 108 Y C 2.434 178.340 175.900 0.011 0.000 1.129 108 Y CA 0.166 58.273 58.100 0.012 0.000 1.161 108 Y CB -0.332 38.136 38.460 0.014 0.000 0.997 108 Y HN -0.022 nan 8.280 nan 0.000 0.522 109 I N 0.366 121.015 120.570 0.133 0.000 2.226 109 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 109 I C 2.394 178.530 176.117 0.033 0.000 1.100 109 I CA 1.716 63.056 61.300 0.067 0.000 1.374 109 I CB -1.101 36.914 38.000 0.024 0.000 1.057 109 I HN 0.356 nan 8.210 nan 0.000 0.413 110 E N 1.208 121.417 120.200 0.015 0.000 2.051 110 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 110 E C 2.319 178.938 176.600 0.033 0.000 0.991 110 E CA 1.430 57.830 56.400 -0.000 0.000 0.799 110 E CB 0.033 29.725 29.700 -0.013 0.000 0.748 110 E HN 0.400 nan 8.360 nan 0.000 0.449 111 A N 0.632 123.488 122.820 0.060 0.000 1.908 111 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 111 A C 2.516 180.152 177.584 0.087 0.000 1.181 111 A CA 1.544 53.630 52.037 0.081 0.000 0.627 111 A CB -1.062 18.010 19.000 0.120 0.000 0.818 111 A HN 0.557 nan 8.150 nan 0.000 0.445 112 C N -1.109 118.248 119.300 0.095 0.000 2.413 112 C HA 0.006 4.465 4.460 -0.002 0.000 0.276 112 C C 3.343 178.400 174.990 0.112 0.000 1.236 112 C CA 0.870 59.944 59.018 0.093 0.000 1.735 112 C CB -1.417 26.377 27.740 0.090 0.000 2.031 112 C HN 0.713 nan 8.230 nan 0.000 0.474 113 A N 0.524 123.401 122.820 0.094 0.000 1.908 113 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 113 A C 2.221 179.949 177.584 0.240 0.000 1.181 113 A CA 1.659 53.785 52.037 0.148 0.000 0.627 113 A CB -0.529 18.418 19.000 -0.088 0.000 0.818 113 A HN 0.691 nan 8.150 nan 0.000 0.445 114 R N -1.277 119.301 120.500 0.130 0.000 2.075 114 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 114 R C 2.488 178.845 176.300 0.096 0.000 1.126 114 R CA 1.530 57.698 56.100 0.113 0.000 0.963 114 R CB -0.276 30.067 30.300 0.071 0.000 0.858 114 R HN 0.524 nan 8.270 nan 0.000 0.435 115 R N 1.299 121.849 120.500 0.084 0.000 2.081 115 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 115 R C 1.983 178.312 176.300 0.049 0.000 1.131 115 R CA 1.354 57.489 56.100 0.059 0.000 0.960 115 R CB -0.377 29.958 30.300 0.057 0.000 0.856 115 R HN 0.179 nan 8.270 nan 0.000 0.436 116 I N -0.402 120.215 120.570 0.078 0.000 2.179 116 I HA -0.253 3.915 4.170 -0.002 0.000 0.242 116 I C 2.276 178.360 176.117 -0.055 0.000 1.088 116 I CA 1.357 62.674 61.300 0.029 0.000 1.357 116 I CB -0.356 37.696 38.000 0.087 0.000 1.051 116 I HN 0.153 nan 8.210 nan 0.000 0.409 117 V N 0.171 120.071 119.914 -0.023 0.000 2.427 117 V HA -0.308 3.810 4.120 -0.002 0.000 0.248 117 V C 2.325 178.385 176.094 -0.056 0.000 1.051 117 V CA 1.972 64.206 62.300 -0.109 0.000 1.048 117 V CB -0.256 31.557 31.823 -0.017 0.000 0.666 117 V HN 0.475 nan 8.190 nan 0.000 0.456 118 Q N 0.067 119.862 119.800 -0.008 0.000 2.135 118 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 118 Q C 1.590 177.577 176.000 -0.021 0.000 0.981 118 Q CA 1.993 57.792 55.803 -0.006 0.000 0.856 118 Q CB -0.046 28.700 28.738 0.012 0.000 0.902 118 Q HN 0.680 nan 8.270 nan 0.000 0.425 119 N N -0.346 118.337 118.700 -0.028 0.000 2.235 119 N HA 0.105 4.844 4.740 -0.002 0.000 0.209 119 N C -0.886 174.592 175.510 -0.053 0.000 1.122 119 N CA 0.064 53.095 53.050 -0.032 0.000 0.845 119 N CB 1.077 39.552 38.487 -0.021 0.000 1.004 119 N HN -0.052 nan 8.380 nan 0.000 0.499 120 S N 0.377 116.030 115.700 -0.078 0.000 2.532 120 S HA 0.483 4.951 4.470 -0.002 0.000 0.301 120 S C -0.401 174.143 174.600 -0.093 0.000 1.083 120 S CA -0.761 57.378 58.200 -0.103 0.000 1.025 120 S CB 2.114 65.211 63.200 -0.172 0.000 1.056 120 S HN 0.141 nan 8.310 nan 0.000 0.494 121 N N 0.262 118.915 118.700 -0.078 0.000 2.357 121 N HA 0.645 5.384 4.740 -0.002 0.000 0.284 121 N C 0.338 175.817 175.510 -0.052 0.000 1.236 121 N CA 0.129 53.142 53.050 -0.061 0.000 0.774 121 N CB 2.058 40.523 38.487 -0.038 0.000 1.534 121 N HN 0.865 nan 8.380 nan 0.000 0.478 122 G N 0.665 109.444 108.800 -0.035 0.000 2.528 122 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.262 122 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.262 122 G C -0.902 174.001 174.900 0.005 0.000 1.200 122 G CA 0.122 45.224 45.100 0.004 0.000 0.951 122 G HN 0.594 nan 8.290 nan 0.000 0.566 123 Y N 2.674 122.911 120.300 -0.104 0.000 2.341 123 Y HA 0.703 5.251 4.550 -0.002 0.000 0.337 123 Y C 0.337 176.138 175.900 -0.166 0.000 1.014 123 Y CA -0.359 57.643 58.100 -0.164 0.000 1.111 123 Y CB 1.023 39.351 38.460 -0.219 0.000 1.194 123 Y HN 0.625 nan 8.280 nan 0.000 0.462 124 K N 6.518 126.442 120.400 -0.794 0.000 2.536 124 K HA 0.514 4.832 4.320 -0.002 0.000 0.269 124 K C -1.747 174.389 176.600 -0.773 0.000 0.965 124 K CA -0.908 55.005 56.287 -0.624 0.000 0.860 124 K CB 2.619 34.923 32.500 -0.327 0.000 1.423 124 K HN 0.587 nan 8.250 nan 0.000 0.438 125 I N 1.960 122.239 120.570 -0.485 0.000 2.354 125 I HA 0.275 4.444 4.170 -0.002 0.000 0.292 125 I C -0.664 175.324 176.117 -0.214 0.000 0.989 125 I CA -1.075 60.027 61.300 -0.330 0.000 1.188 125 I CB 1.731 39.609 38.000 -0.203 0.000 1.342 125 I HN 0.131 nan 8.210 nan 0.000 0.457 126 V N 5.199 125.039 119.914 -0.124 0.000 2.384 126 V HA 0.450 4.569 4.120 -0.002 0.000 0.287 126 V C -0.086 175.994 176.094 -0.024 0.000 1.020 126 V CA -0.323 61.955 62.300 -0.036 0.000 0.850 126 V CB 1.729 33.636 31.823 0.140 0.000 0.987 126 V HN 0.728 nan 8.190 nan 0.000 0.436 127 T N 4.254 118.788 114.554 -0.034 0.000 2.840 127 T HA 0.357 4.706 4.350 -0.002 0.000 0.287 127 T C -0.387 174.414 174.700 0.169 0.000 0.991 127 T CA -0.595 61.529 62.100 0.041 0.000 0.964 127 T CB 1.120 69.981 68.868 -0.012 0.000 0.954 127 T HN 0.724 nan 8.240 nan 0.000 0.438 128 E N 2.358 122.624 120.200 0.110 0.000 2.324 128 E HA 0.164 4.513 4.350 -0.002 0.000 0.271 128 E C 0.834 177.513 176.600 0.131 0.000 1.028 128 E CA -0.220 56.239 56.400 0.097 0.000 0.890 128 E CB 1.244 30.960 29.700 0.027 0.000 1.004 128 E HN 0.569 nan 8.360 nan 0.000 0.431 129 K N 1.827 122.297 120.400 0.118 0.000 2.403 129 K HA 0.126 4.445 4.320 -0.002 0.000 0.199 129 K C 0.423 177.005 176.600 -0.030 0.000 1.199 129 K CA 0.061 56.373 56.287 0.042 0.000 0.924 129 K CB 0.653 33.118 32.500 -0.059 0.000 1.137 129 K HN 0.265 nan 8.250 nan 0.000 0.510 130 S N 1.024 116.718 115.700 -0.009 0.000 2.614 130 S HA 0.158 4.627 4.470 -0.002 0.000 0.265 130 S C -0.446 174.139 174.600 -0.026 0.000 1.303 130 S CA -0.473 57.718 58.200 -0.015 0.000 1.000 130 S CB 1.449 64.657 63.200 0.014 0.000 0.935 130 S HN 0.235 nan 8.310 nan 0.000 0.551 131 T N 2.421 116.954 114.554 -0.035 0.000 2.834 131 T HA 0.414 4.763 4.350 -0.002 0.000 0.298 131 T C 0.020 174.711 174.700 -0.016 0.000 0.966 131 T CA -0.384 61.690 62.100 -0.043 0.000 1.141 131 T CB -0.033 68.808 68.868 -0.044 0.000 0.905 131 T HN 0.507 nan 8.240 nan 0.000 0.535 132 V N 2.034 121.938 119.914 -0.016 0.000 3.040 132 V HA 0.814 4.932 4.120 -0.002 0.000 0.312 132 V C -2.658 173.440 176.094 0.006 0.000 1.115 132 V CA -2.842 59.457 62.300 -0.002 0.000 0.998 132 V CB 1.776 33.595 31.823 -0.005 0.000 1.042 132 V HN 0.583 nan 8.190 nan 0.000 0.433 133 P HA 0.246 nan 4.420 nan 0.000 0.274 133 P C -0.121 177.209 177.300 0.049 0.000 1.237 133 P CA -0.099 63.024 63.100 0.039 0.000 0.793 133 P CB 1.075 32.807 31.700 0.053 0.000 0.977 134 V N 1.585 121.544 119.914 0.074 0.000 2.673 134 V HA 0.251 4.369 4.120 -0.002 0.000 0.303 134 V C 1.816 177.987 176.094 0.128 0.000 1.046 134 V CA 1.649 64.016 62.300 0.112 0.000 1.126 134 V CB -0.661 31.244 31.823 0.137 0.000 0.934 134 V HN 1.021 nan 8.190 nan 0.000 0.487 135 R N 1.931 122.519 120.500 0.146 0.000 3.408 135 R HA -0.184 4.154 4.340 -0.002 0.000 0.494 135 R C 1.517 177.831 176.300 0.023 0.000 0.800 135 R CA 1.776 57.952 56.100 0.127 0.000 1.331 135 R CB -2.704 27.685 30.300 0.150 0.000 2.035 135 R HN 1.845 nan 8.270 nan 0.000 0.464 136 A N 0.353 123.171 122.820 -0.003 0.000 1.892 136 A HA 0.293 4.611 4.320 -0.002 0.000 0.218 136 A C 2.846 180.373 177.584 -0.094 0.000 1.188 136 A CA 2.963 54.977 52.037 -0.038 0.000 0.631 136 A CB -1.001 17.981 19.000 -0.029 0.000 0.822 136 A HN 2.161 nan 8.150 nan 0.000 0.447 137 A N -0.618 122.121 122.820 -0.134 0.000 1.933 137 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 137 A C 2.020 179.479 177.584 -0.208 0.000 1.175 137 A CA 1.847 53.769 52.037 -0.193 0.000 0.628 137 A CB -0.543 18.306 19.000 -0.252 0.000 0.814 137 A HN 0.709 nan 8.150 nan 0.000 0.444 138 E N -0.117 119.979 120.200 -0.173 0.000 2.110 138 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 138 E C 2.048 178.592 176.600 -0.093 0.000 0.988 138 E CA 1.303 57.640 56.400 -0.105 0.000 0.804 138 E CB -0.066 29.644 29.700 0.016 0.000 0.745 138 E HN 0.574 nan 8.360 nan 0.000 0.458 139 S N 0.414 116.058 115.700 -0.093 0.000 2.355 139 S HA -0.101 4.367 4.470 -0.002 0.000 0.222 139 S C 1.939 176.428 174.600 -0.186 0.000 1.031 139 S CA 0.960 59.101 58.200 -0.098 0.000 0.993 139 S CB -0.171 62.988 63.200 -0.068 0.000 0.859 139 S HN 0.281 nan 8.310 nan 0.000 0.453 140 I N 1.256 121.665 120.570 -0.268 0.000 2.163 140 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 140 I C 2.664 178.365 176.117 -0.693 0.000 1.085 140 I CA 1.308 62.298 61.300 -0.517 0.000 1.347 140 I CB -0.275 37.427 38.000 -0.497 0.000 1.044 140 I HN 0.162 nan 8.210 nan 0.000 0.408 141 R N 1.268 121.524 120.500 -0.406 0.000 2.105 141 R HA -0.165 4.173 4.340 -0.002 0.000 0.239 141 R C 2.282 178.510 176.300 -0.121 0.000 1.135 141 R CA 1.610 57.573 56.100 -0.229 0.000 0.967 141 R CB -0.307 29.918 30.300 -0.126 0.000 0.861 141 R HN 0.216 nan 8.270 nan 0.000 0.442 142 R N -0.462 119.968 120.500 -0.117 0.000 2.075 142 R HA 0.017 4.356 4.340 -0.002 0.000 0.232 142 R C 2.287 178.570 176.300 -0.029 0.000 1.126 142 R CA 1.735 57.808 56.100 -0.046 0.000 0.963 142 R CB -0.311 29.969 30.300 -0.033 0.000 0.858 142 R HN 0.255 nan 8.270 nan 0.000 0.435 143 I N 0.028 120.547 120.570 -0.085 0.000 2.226 143 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 143 I C 1.689 177.891 176.117 0.142 0.000 1.100 143 I CA 1.145 62.436 61.300 -0.015 0.000 1.374 143 I CB -0.216 37.742 38.000 -0.070 0.000 1.057 143 I HN 0.064 nan 8.210 nan 0.000 0.413 144 F N 1.021 120.958 119.950 -0.021 0.000 2.102 144 F HA -0.209 4.316 4.527 -0.002 0.000 0.298 144 F C 2.394 178.181 175.800 -0.021 0.000 1.105 144 F CA 1.090 59.074 58.000 -0.027 0.000 1.239 144 F CB -1.312 37.662 39.000 -0.042 0.000 0.991 144 F HN 0.126 nan 8.300 nan 0.000 0.474 145 D N -0.045 120.461 120.400 0.176 0.000 2.182 145 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 145 D C 2.238 178.578 176.300 0.067 0.000 0.986 145 D CA 1.372 55.428 54.000 0.093 0.000 0.847 145 D CB -0.370 40.466 40.800 0.060 0.000 0.942 145 D HN 0.230 nan 8.370 nan 0.000 0.467 146 A N 0.008 122.867 122.820 0.066 0.000 2.123 146 A HA -0.004 4.314 4.320 -0.002 0.000 0.214 146 A C 1.147 178.760 177.584 0.048 0.000 1.152 146 A CA 0.414 52.480 52.037 0.047 0.000 0.728 146 A CB 0.137 19.160 19.000 0.038 0.000 0.814 146 A HN 0.070 nan 8.150 nan 0.000 0.464 147 N N 0.344 119.084 118.700 0.067 0.000 2.598 147 N HA 0.082 4.821 4.740 -0.002 0.000 0.309 147 N C -0.556 174.973 175.510 0.031 0.000 1.645 147 N CA 0.070 53.151 53.050 0.052 0.000 0.936 147 N CB 0.773 39.303 38.487 0.071 0.000 1.323 147 N HN 0.195 nan 8.380 nan 0.000 0.497 148 T N 0.574 115.142 114.554 0.023 0.000 2.899 148 T HA 0.299 4.648 4.350 -0.002 0.000 0.295 148 T C -0.065 174.629 174.700 -0.010 0.000 1.033 148 T CA 0.276 62.378 62.100 0.002 0.000 1.084 148 T CB 0.930 69.803 68.868 0.009 0.000 0.979 148 T HN 0.129 nan 8.240 nan 0.000 0.532 149 K N 3.051 123.436 120.400 -0.025 0.000 2.435 149 K HA 0.481 4.800 4.320 -0.002 0.000 0.251 149 K C -2.737 173.850 176.600 -0.022 0.000 0.954 149 K CA -2.097 54.176 56.287 -0.024 0.000 0.820 149 K CB 1.634 34.114 32.500 -0.034 0.000 1.292 149 K HN 0.331 nan 8.250 nan 0.000 0.436 150 P HA 0.005 nan 4.420 nan 0.000 0.262 150 P C -0.534 176.756 177.300 -0.017 0.000 1.182 150 P CA 0.389 63.481 63.100 -0.013 0.000 0.761 150 P CB 0.269 31.963 31.700 -0.010 0.000 0.795 151 N N -0.952 117.740 118.700 -0.014 0.000 2.900 151 N HA -0.192 4.547 4.740 -0.002 0.000 0.240 151 N C -0.173 175.325 175.510 -0.020 0.000 0.953 151 N CA 0.610 53.653 53.050 -0.012 0.000 0.950 151 N CB -1.352 37.130 38.487 -0.009 0.000 1.102 151 N HN 0.311 nan 8.380 nan 0.000 0.593 152 L N 1.970 123.170 121.223 -0.039 0.000 2.313 152 L HA 0.432 4.770 4.340 -0.002 0.000 0.282 152 L C 0.141 176.966 176.870 -0.075 0.000 1.092 152 L CA -0.033 54.763 54.840 -0.074 0.000 0.831 152 L CB 0.602 42.601 42.059 -0.101 0.000 1.159 152 L HN 0.090 nan 8.230 nan 0.000 0.442 153 N N 5.520 124.169 118.700 -0.085 0.000 2.617 153 N HA 0.348 5.087 4.740 -0.002 0.000 0.263 153 N C -1.735 173.642 175.510 -0.222 0.000 1.074 153 N CA -0.317 52.691 53.050 -0.071 0.000 0.841 153 N CB 0.482 39.008 38.487 0.066 0.000 1.221 153 N HN 0.602 nan 8.380 nan 0.000 0.529 154 L N 2.025 123.095 121.223 -0.254 0.000 2.295 154 L HA 0.494 4.833 4.340 -0.002 0.000 0.285 154 L C 0.067 176.831 176.870 -0.175 0.000 1.035 154 L CA -0.779 53.855 54.840 -0.343 0.000 0.806 154 L CB 1.469 43.177 42.059 -0.585 0.000 1.214 154 L HN 0.238 nan 8.230 nan 0.000 0.426 155 Q N 3.074 122.734 119.800 -0.234 0.000 2.316 155 Q HA 0.496 4.835 4.340 -0.002 0.000 0.264 155 Q C -0.840 175.131 176.000 -0.048 0.000 0.987 155 Q CA -0.618 55.115 55.803 -0.117 0.000 0.852 155 Q CB 2.969 31.610 28.738 -0.161 0.000 1.287 155 Q HN 0.327 nan 8.270 nan 0.000 0.448 156 V N 4.304 124.212 119.914 -0.009 0.000 2.398 156 V HA 0.525 4.644 4.120 -0.002 0.000 0.286 156 V C 0.026 176.087 176.094 -0.055 0.000 1.026 156 V CA -0.491 61.800 62.300 -0.014 0.000 0.868 156 V CB 1.288 33.085 31.823 -0.043 0.000 0.982 156 V HN 0.569 nan 8.190 nan 0.000 0.443 157 L N 3.033 124.231 121.223 -0.041 0.000 2.309 157 L HA 0.707 5.046 4.340 -0.002 0.000 0.261 157 L C -0.098 176.763 176.870 -0.014 0.000 1.021 157 L CA -0.542 54.280 54.840 -0.030 0.000 0.823 157 L CB 2.417 44.476 42.059 0.000 0.000 1.366 157 L HN 0.636 nan 8.230 nan 0.000 0.423 158 S N 1.053 116.748 115.700 -0.009 0.000 2.454 158 S HA 0.408 4.877 4.470 -0.002 0.000 0.306 158 S C -0.765 173.869 174.600 0.056 0.000 1.100 158 S CA -0.577 57.629 58.200 0.010 0.000 1.087 158 S CB 0.866 64.049 63.200 -0.028 0.000 1.019 158 S HN 0.740 nan 8.310 nan 0.000 0.480 159 N N 4.799 123.553 118.700 0.089 0.000 2.725 159 N HA 0.326 5.065 4.740 -0.002 0.000 0.248 159 N C -3.070 172.465 175.510 0.041 0.000 1.402 159 N CA -1.468 51.652 53.050 0.117 0.000 0.766 159 N CB 1.121 39.775 38.487 0.279 0.000 1.223 159 N HN 0.348 nan 8.380 nan 0.000 0.515 160 P HA 0.120 nan 4.420 nan 0.000 0.272 160 P C -0.680 176.405 177.300 -0.359 0.000 1.223 160 P CA -0.077 62.883 63.100 -0.234 0.000 0.784 160 P CB 0.792 32.284 31.700 -0.346 0.000 0.923 161 Q N 0.700 120.261 119.800 -0.398 0.000 2.205 161 Q HA 0.537 4.876 4.340 -0.002 0.000 0.249 161 Q C -0.918 174.706 176.000 -0.626 0.000 0.948 161 Q CA -0.032 55.582 55.803 -0.315 0.000 0.895 161 Q CB 0.509 29.183 28.738 -0.108 0.000 1.249 161 Q HN 0.327 nan 8.270 nan 0.000 0.458 162 F N 1.423 121.402 119.950 0.048 0.000 2.564 162 F HA 0.355 4.881 4.527 -0.002 0.000 0.329 162 F C -0.745 175.102 175.800 0.078 0.000 1.458 162 F CA -0.253 57.777 58.000 0.050 0.000 1.117 162 F CB 0.342 39.352 39.000 0.018 0.000 1.383 162 F HN 0.114 nan 8.300 nan 0.000 0.571 163 L N 1.677 123.024 121.223 0.206 0.000 2.295 163 L HA 0.828 5.167 4.340 -0.002 0.000 0.285 163 L C 0.266 177.280 176.870 0.240 0.000 1.035 163 L CA -0.941 54.036 54.840 0.228 0.000 0.806 163 L CB 1.500 43.715 42.059 0.261 0.000 1.214 163 L HN 0.324 nan 8.230 nan 0.000 0.426 164 A N 2.503 125.452 122.820 0.216 0.000 2.324 164 A HA 0.376 4.695 4.320 -0.002 0.000 0.330 164 A C -0.115 177.601 177.584 0.220 0.000 1.165 164 A CA -0.575 51.571 52.037 0.182 0.000 0.813 164 A CB 0.976 20.073 19.000 0.163 0.000 1.197 164 A HN 0.690 nan 8.150 nan 0.000 0.484 165 E N 0.567 120.877 120.200 0.182 0.000 2.480 165 E HA 0.244 4.592 4.350 -0.002 0.000 0.258 165 E C 1.304 177.989 176.600 0.143 0.000 0.984 165 E CA 1.765 58.286 56.400 0.202 0.000 0.930 165 E CB 0.442 30.246 29.700 0.172 0.000 0.936 165 E HN 1.463 nan 8.360 nan 0.000 0.466 166 G N 3.289 112.180 108.800 0.151 0.000 2.217 166 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.246 166 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.246 166 G C 0.706 175.632 174.900 0.044 0.000 0.990 166 G CA 0.748 45.889 45.100 0.068 0.000 0.627 166 G HN 0.659 nan 8.290 nan 0.000 0.522 167 T N -2.889 111.708 114.554 0.073 0.000 3.288 167 T HA 0.704 5.052 4.350 -0.002 0.000 0.293 167 T C 1.940 176.675 174.700 0.057 0.000 1.008 167 T CA 1.247 63.381 62.100 0.055 0.000 0.929 167 T CB 0.688 69.598 68.868 0.070 0.000 1.152 167 T HN 1.357 nan 8.240 nan 0.000 0.517 168 A N 2.350 125.199 122.820 0.048 0.000 1.917 168 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 168 A C 2.168 179.751 177.584 -0.001 0.000 1.182 168 A CA 1.351 53.400 52.037 0.021 0.000 0.633 168 A CB -0.642 18.294 19.000 -0.105 0.000 0.819 168 A HN 0.504 nan 8.150 nan 0.000 0.448 169 I N -0.129 120.421 120.570 -0.034 0.000 2.202 169 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 169 I C 2.280 178.404 176.117 0.012 0.000 1.091 169 I CA 1.662 62.941 61.300 -0.035 0.000 1.368 169 I CB -1.280 36.676 38.000 -0.073 0.000 1.058 169 I HN 0.378 nan 8.210 nan 0.000 0.410 170 K N 0.519 120.934 120.400 0.025 0.000 2.057 170 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 170 K C 1.641 178.292 176.600 0.085 0.000 1.049 170 K CA 1.383 57.701 56.287 0.053 0.000 0.931 170 K CB -0.150 32.377 32.500 0.046 0.000 0.714 170 K HN 0.302 nan 8.250 nan 0.000 0.440 171 D N 0.881 121.334 120.400 0.089 0.000 2.218 171 D HA -0.118 4.521 4.640 -0.002 0.000 0.204 171 D C 1.854 178.250 176.300 0.160 0.000 0.976 171 D CA 0.995 55.067 54.000 0.119 0.000 0.853 171 D CB 0.046 40.924 40.800 0.131 0.000 0.939 171 D HN 0.176 nan 8.370 nan 0.000 0.481 172 L N 0.172 121.491 121.223 0.160 0.000 2.202 172 L HA 0.003 4.342 4.340 -0.002 0.000 0.205 172 L C 2.334 179.438 176.870 0.390 0.000 1.083 172 L CA 0.703 55.693 54.840 0.249 0.000 0.790 172 L CB 0.027 42.177 42.059 0.151 0.000 0.942 172 L HN -0.158 nan 8.230 nan 0.000 0.452 173 K N -0.248 120.301 120.400 0.249 0.000 2.167 173 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 173 K C 0.538 177.356 176.600 0.364 0.000 1.052 173 K CA 0.745 57.207 56.287 0.292 0.000 0.956 173 K CB 0.054 32.621 32.500 0.113 0.000 0.735 173 K HN 0.051 nan 8.250 nan 0.000 0.451 174 N N 0.816 119.653 118.700 0.228 0.000 2.723 174 N HA 0.131 4.870 4.740 -0.002 0.000 0.290 174 N C -2.871 172.704 175.510 0.108 0.000 1.882 174 N CA -1.960 51.184 53.050 0.156 0.000 0.851 174 N CB 0.732 39.285 38.487 0.110 0.000 1.234 174 N HN -0.099 nan 8.380 nan 0.000 0.491 175 P HA 0.253 nan 4.420 nan 0.000 0.279 175 P C 0.052 177.341 177.300 -0.018 0.000 1.239 175 P CA -0.130 63.004 63.100 0.056 0.000 0.789 175 P CB 1.512 33.251 31.700 0.065 0.000 0.933 176 D N 1.226 121.592 120.400 -0.057 0.000 2.123 176 D HA -0.117 4.522 4.640 -0.002 0.000 0.196 176 D C 1.083 177.300 176.300 -0.138 0.000 0.992 176 D CA 1.787 55.726 54.000 -0.101 0.000 0.833 176 D CB 0.151 40.867 40.800 -0.140 0.000 0.954 176 D HN 0.476 nan 8.370 nan 0.000 0.455 177 R N -0.921 119.470 120.500 -0.182 0.000 2.716 177 R HA 0.480 4.818 4.340 -0.002 0.000 0.271 177 R C -1.726 174.471 176.300 -0.172 0.000 1.028 177 R CA -0.792 55.195 56.100 -0.188 0.000 0.883 177 R CB 0.710 30.880 30.300 -0.216 0.000 1.250 177 R HN -0.161 nan 8.270 nan 0.000 0.465 178 V N 1.789 121.584 119.914 -0.198 0.000 2.513 178 V HA 0.528 4.647 4.120 -0.002 0.000 0.299 178 V C -0.734 175.260 176.094 -0.167 0.000 1.035 178 V CA -0.931 61.217 62.300 -0.253 0.000 0.889 178 V CB 1.565 33.035 31.823 -0.589 0.000 0.988 178 V HN 0.638 nan 8.190 nan 0.000 0.440 179 L N 6.739 127.934 121.223 -0.046 0.000 2.349 179 L HA 0.710 5.049 4.340 -0.002 0.000 0.278 179 L C -0.879 175.997 176.870 0.011 0.000 0.996 179 L CA 0.120 54.976 54.840 0.027 0.000 0.825 179 L CB 1.310 43.487 42.059 0.197 0.000 1.243 179 L HN 0.560 nan 8.230 nan 0.000 0.412 180 I N 4.545 125.116 120.570 0.002 0.000 2.499 180 I HA 0.616 4.784 4.170 -0.002 0.000 0.288 180 I C 0.167 176.298 176.117 0.024 0.000 1.048 180 I CA -0.577 60.740 61.300 0.028 0.000 1.062 180 I CB 2.123 40.145 38.000 0.037 0.000 1.238 180 I HN 0.738 nan 8.210 nan 0.000 0.426 181 G N 3.318 112.131 108.800 0.021 0.000 2.452 181 G HA2 0.819 4.778 3.960 -0.002 0.000 0.324 181 G HA3 0.819 4.778 3.960 -0.002 0.000 0.324 181 G C -0.673 174.216 174.900 -0.019 0.000 1.214 181 G CA -0.723 44.378 45.100 0.002 0.000 0.947 181 G HN 0.848 nan 8.290 nan 0.000 0.478 182 G N 0.358 109.143 108.800 -0.025 0.000 2.608 182 G HA2 0.504 4.463 3.960 -0.002 0.000 0.291 182 G HA3 0.504 4.463 3.960 -0.002 0.000 0.291 182 G C -1.446 173.430 174.900 -0.041 0.000 1.425 182 G CA -0.794 44.280 45.100 -0.044 0.000 0.787 182 G HN 0.483 nan 8.290 nan 0.000 0.484 183 D N 0.015 120.385 120.400 -0.051 0.000 2.378 183 D HA 0.405 5.044 4.640 -0.002 0.000 0.238 183 D C 1.460 177.770 176.300 0.017 0.000 1.180 183 D CA 0.679 54.666 54.000 -0.023 0.000 0.895 183 D CB 0.905 41.691 40.800 -0.023 0.000 1.192 183 D HN 0.684 nan 8.370 nan 0.000 0.438 184 E N 0.161 120.387 120.200 0.044 0.000 2.512 184 E HA 0.052 4.400 4.350 -0.002 0.000 0.195 184 E C 0.915 177.536 176.600 0.036 0.000 1.083 184 E CA 0.222 56.650 56.400 0.045 0.000 0.873 184 E CB -0.826 28.911 29.700 0.062 0.000 0.897 184 E HN 0.508 nan 8.360 nan 0.000 0.514 185 T N -3.338 111.234 114.554 0.030 0.000 2.849 185 T HA 0.360 4.709 4.350 -0.002 0.000 0.284 185 T C -1.696 173.017 174.700 0.021 0.000 1.004 185 T CA -1.090 61.025 62.100 0.026 0.000 1.021 185 T CB 1.622 70.504 68.868 0.024 0.000 1.013 185 T HN -0.116 nan 8.240 nan 0.000 0.527 186 P HA -0.064 nan 4.420 nan 0.000 0.215 186 P C 1.626 178.935 177.300 0.016 0.000 1.153 186 P CA 0.902 64.011 63.100 0.015 0.000 0.853 186 P CB 0.091 31.797 31.700 0.009 0.000 0.788 187 E N -0.559 119.652 120.200 0.018 0.000 2.077 187 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 187 E C 2.306 178.929 176.600 0.038 0.000 0.989 187 E CA 1.561 57.979 56.400 0.029 0.000 0.800 187 E CB -1.188 28.534 29.700 0.038 0.000 0.746 187 E HN 0.248 nan 8.360 nan 0.000 0.452 188 G N 1.512 110.327 108.800 0.025 0.000 2.446 188 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.217 188 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.217 188 G C 1.552 176.468 174.900 0.026 0.000 1.168 188 G CA 0.544 45.654 45.100 0.017 0.000 0.771 188 G HN 0.153 nan 8.290 nan 0.000 0.551 189 Q N -0.038 119.779 119.800 0.028 0.000 2.167 189 Q HA 0.049 4.387 4.340 -0.002 0.000 0.202 189 Q C 2.678 178.703 176.000 0.043 0.000 0.970 189 Q CA 0.769 56.590 55.803 0.032 0.000 0.855 189 Q CB -0.199 28.555 28.738 0.026 0.000 0.911 189 Q HN 0.423 nan 8.270 nan 0.000 0.438 190 R N 0.141 120.667 120.500 0.044 0.000 2.115 190 R HA 0.008 4.346 4.340 -0.002 0.000 0.226 190 R C 2.169 178.528 176.300 0.097 0.000 1.100 190 R CA 1.073 57.208 56.100 0.059 0.000 0.980 190 R CB -0.231 30.085 30.300 0.028 0.000 0.875 190 R HN 0.227 nan 8.270 nan 0.000 0.445 191 A N 0.128 123.003 122.820 0.091 0.000 1.873 191 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 191 A C 2.225 179.864 177.584 0.091 0.000 1.186 191 A CA 1.275 53.372 52.037 0.099 0.000 0.616 191 A CB -0.573 18.453 19.000 0.043 0.000 0.823 191 A HN 0.116 nan 8.150 nan 0.000 0.442 192 V N -0.140 119.815 119.914 0.067 0.000 2.287 192 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 192 V C 2.921 179.066 176.094 0.085 0.000 1.053 192 V CA 2.414 64.754 62.300 0.066 0.000 1.027 192 V CB -1.062 30.788 31.823 0.045 0.000 0.646 192 V HN 0.776 nan 8.190 nan 0.000 0.447 193 Q N -0.436 119.413 119.800 0.082 0.000 2.119 193 Q HA -0.154 4.184 4.340 -0.002 0.000 0.201 193 Q C 2.335 178.403 176.000 0.113 0.000 0.972 193 Q CA 1.840 57.693 55.803 0.083 0.000 0.847 193 Q CB -0.667 28.112 28.738 0.068 0.000 0.903 193 Q HN 0.806 nan 8.270 nan 0.000 0.433 194 A N 0.395 123.308 122.820 0.155 0.000 1.908 194 A HA -0.083 4.235 4.320 -0.002 0.000 0.218 194 A C 2.137 179.820 177.584 0.165 0.000 1.181 194 A CA 1.787 53.946 52.037 0.202 0.000 0.627 194 A CB -0.719 18.504 19.000 0.371 0.000 0.818 194 A HN 0.571 nan 8.150 nan 0.000 0.445 195 L N -0.582 120.734 121.223 0.155 0.000 2.109 195 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 195 L C 2.427 179.442 176.870 0.241 0.000 1.086 195 L CA 1.745 56.688 54.840 0.173 0.000 0.760 195 L CB -0.818 41.348 42.059 0.178 0.000 0.910 195 L HN 0.459 nan 8.230 nan 0.000 0.437 196 C N -0.268 119.146 119.300 0.190 0.000 2.413 196 C HA -0.184 4.275 4.460 -0.002 0.000 0.276 196 C C 3.000 178.080 174.990 0.150 0.000 1.248 196 C CA 0.809 59.926 59.018 0.166 0.000 1.742 196 C CB -1.627 26.163 27.740 0.082 0.000 2.017 196 C HN 0.706 nan 8.230 nan 0.000 0.481 197 A N 0.117 123.011 122.820 0.123 0.000 1.978 197 A HA -0.102 4.216 4.320 -0.002 0.000 0.220 197 A C 2.252 179.963 177.584 0.211 0.000 1.170 197 A CA 2.158 54.260 52.037 0.108 0.000 0.636 197 A CB -0.633 18.419 19.000 0.086 0.000 0.810 197 A HN 0.403 nan 8.150 nan 0.000 0.448 198 V N -1.612 118.421 119.914 0.199 0.000 2.261 198 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 198 V C 2.319 178.536 176.094 0.204 0.000 1.047 198 V CA 2.043 64.461 62.300 0.196 0.000 1.015 198 V CB -1.129 30.698 31.823 0.007 0.000 0.642 198 V HN 0.679 nan 8.190 nan 0.000 0.446 199 Y N 0.517 120.840 120.300 0.039 0.000 2.274 199 Y HA -0.181 4.367 4.550 -0.002 0.000 0.290 199 Y C 2.529 178.204 175.900 -0.376 0.000 1.145 199 Y CA 1.477 59.335 58.100 -0.404 0.000 1.203 199 Y CB -0.252 37.975 38.460 -0.387 0.000 0.984 199 Y HN 0.334 nan 8.280 nan 0.000 0.533 200 E N -0.924 119.293 120.200 0.028 0.000 2.409 200 E HA -0.198 4.150 4.350 -0.002 0.000 0.198 200 E C 1.284 177.882 176.600 -0.003 0.000 1.024 200 E CA 0.664 57.045 56.400 -0.032 0.000 0.861 200 E CB -0.171 29.506 29.700 -0.039 0.000 0.788 200 E HN 0.664 nan 8.360 nan 0.000 0.521 201 H N -1.245 117.890 119.070 0.108 0.000 2.456 201 H HA -0.154 4.401 4.556 -0.002 0.000 0.296 201 H C 1.269 176.808 175.328 0.352 0.000 1.079 201 H CA 1.827 58.014 56.048 0.231 0.000 1.322 201 H CB -0.035 29.914 29.762 0.312 0.000 1.388 201 H HN 0.505 nan 8.280 nan 0.000 0.538 202 W N -2.354 119.042 121.300 0.161 0.000 1.526 202 W HA 0.433 5.091 4.660 -0.002 0.000 0.218 202 W C -1.520 175.065 176.519 0.109 0.000 0.797 202 W CA -0.182 57.233 57.345 0.116 0.000 0.997 202 W CB 0.401 29.930 29.460 0.114 0.000 0.926 202 W HN -0.304 nan 8.180 nan 0.000 0.483 203 V N 3.649 123.313 119.914 -0.417 0.000 2.459 203 V HA 0.469 4.588 4.120 -0.002 0.000 0.295 203 V C -1.966 174.031 176.094 -0.162 0.000 1.029 203 V CA -2.154 59.941 62.300 -0.341 0.000 0.874 203 V CB 1.418 32.930 31.823 -0.518 0.000 0.985 203 V HN -0.261 nan 8.190 nan 0.000 0.438 204 P HA 0.136 nan 4.420 nan 0.000 0.266 204 P C 0.598 177.853 177.300 -0.076 0.000 1.195 204 P CA -0.240 62.822 63.100 -0.062 0.000 0.768 204 P CB 0.663 32.338 31.700 -0.042 0.000 0.838 205 R N 4.005 124.470 120.500 -0.059 0.000 2.117 205 R HA -0.210 4.129 4.340 -0.002 0.000 0.243 205 R C 1.853 178.118 176.300 -0.057 0.000 1.143 205 R CA 1.973 58.040 56.100 -0.054 0.000 0.968 205 R CB -0.834 29.444 30.300 -0.038 0.000 0.863 205 R HN 0.575 nan 8.270 nan 0.000 0.444 206 E N 0.293 120.462 120.200 -0.052 0.000 2.338 206 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 206 E C 0.705 177.265 176.600 -0.066 0.000 1.007 206 E CA 1.214 57.584 56.400 -0.051 0.000 0.849 206 E CB -0.101 29.574 29.700 -0.040 0.000 0.774 206 E HN 0.350 nan 8.360 nan 0.000 0.506 207 K N 0.466 120.817 120.400 -0.082 0.000 2.372 207 K HA 0.315 4.634 4.320 -0.002 0.000 0.200 207 K C 0.147 176.668 176.600 -0.133 0.000 1.022 207 K CA -0.128 56.097 56.287 -0.103 0.000 1.125 207 K CB 0.532 32.970 32.500 -0.103 0.000 0.855 207 K HN 0.111 nan 8.250 nan 0.000 0.524 208 I N 2.146 122.643 120.570 -0.122 0.000 2.312 208 I HA 0.174 4.343 4.170 -0.002 0.000 0.290 208 I C -0.883 175.177 176.117 -0.095 0.000 1.008 208 I CA -0.996 60.223 61.300 -0.136 0.000 1.226 208 I CB 1.125 39.051 38.000 -0.122 0.000 1.371 208 I HN -0.111 nan 8.210 nan 0.000 0.468 209 L N 7.484 128.651 121.223 -0.094 0.000 2.313 209 L HA 0.576 4.915 4.340 -0.002 0.000 0.283 209 L C 0.124 176.970 176.870 -0.040 0.000 1.013 209 L CA 0.109 54.911 54.840 -0.063 0.000 0.816 209 L CB 1.746 43.764 42.059 -0.069 0.000 1.236 209 L HN 0.675 nan 8.230 nan 0.000 0.419 210 T N 0.863 115.404 114.554 -0.022 0.000 2.829 210 T HA 0.879 5.227 4.350 -0.002 0.000 0.280 210 T C -0.077 174.627 174.700 0.006 0.000 0.999 210 T CA -0.017 62.081 62.100 -0.003 0.000 0.983 210 T CB 1.563 70.433 68.868 0.004 0.000 0.968 210 T HN 0.818 nan 8.240 nan 0.000 0.446 211 T N -0.178 114.387 114.554 0.017 0.000 2.696 211 T HA 0.599 4.948 4.350 -0.002 0.000 0.291 211 T C -0.380 174.345 174.700 0.041 0.000 1.095 211 T CA -1.011 61.107 62.100 0.030 0.000 1.026 211 T CB 0.871 69.760 68.868 0.035 0.000 1.390 211 T HN 0.851 nan 8.240 nan 0.000 0.513 212 N N -0.272 118.471 118.700 0.071 0.000 2.424 212 N HA 0.253 4.992 4.740 -0.002 0.000 0.257 212 N C 1.079 176.621 175.510 0.052 0.000 1.250 212 N CA 0.104 53.206 53.050 0.088 0.000 0.946 212 N CB -0.214 38.388 38.487 0.191 0.000 1.175 212 N HN 0.624 nan 8.380 nan 0.000 0.477 213 T N -0.840 113.676 114.554 -0.064 0.000 2.746 213 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 213 T C 1.151 175.786 174.700 -0.109 0.000 1.039 213 T CA 1.100 63.090 62.100 -0.183 0.000 1.142 213 T CB -0.343 68.267 68.868 -0.431 0.000 0.866 213 T HN 0.487 nan 8.240 nan 0.000 0.444 214 W N 1.580 122.883 121.300 0.005 0.000 2.358 214 W HA -0.041 4.618 4.660 -0.002 0.000 0.303 214 W C 2.839 179.360 176.519 0.004 0.000 1.208 214 W CA 0.623 57.970 57.345 0.003 0.000 1.274 214 W CB -1.161 28.301 29.460 0.002 0.000 1.138 214 W HN 0.266 nan 8.180 nan 0.000 0.515 215 S N 0.175 116.028 115.700 0.254 0.000 2.383 215 S HA -0.203 4.265 4.470 -0.002 0.000 0.229 215 S C 2.024 176.680 174.600 0.094 0.000 1.030 215 S CA 1.754 60.038 58.200 0.139 0.000 1.002 215 S CB -0.550 62.714 63.200 0.107 0.000 0.829 215 S HN 0.214 nan 8.310 nan 0.000 0.467 216 S N 1.006 116.754 115.700 0.079 0.000 2.345 216 S HA -0.109 4.360 4.470 -0.002 0.000 0.220 216 S C 1.846 176.476 174.600 0.051 0.000 1.031 216 S CA 1.138 59.372 58.200 0.057 0.000 0.996 216 S CB -0.314 62.906 63.200 0.032 0.000 0.882 216 S HN 0.539 nan 8.310 nan 0.000 0.445 217 E N 0.315 120.539 120.200 0.040 0.000 2.058 217 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 217 E C 2.076 178.702 176.600 0.044 0.000 0.997 217 E CA 1.405 57.823 56.400 0.030 0.000 0.801 217 E CB -0.299 29.419 29.700 0.031 0.000 0.746 217 E HN 0.376 nan 8.360 nan 0.000 0.450 218 L N 0.898 122.164 121.223 0.072 0.000 2.083 218 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 218 L C 2.119 179.007 176.870 0.031 0.000 1.083 218 L CA 1.656 56.527 54.840 0.052 0.000 0.752 218 L CB -0.383 41.719 42.059 0.071 0.000 0.899 218 L HN -0.080 nan 8.230 nan 0.000 0.433 219 S N -0.426 115.303 115.700 0.048 0.000 2.383 219 S HA -0.220 4.249 4.470 -0.002 0.000 0.229 219 S C 1.920 176.576 174.600 0.094 0.000 1.030 219 S CA 1.516 59.746 58.200 0.050 0.000 1.002 219 S CB -0.295 62.947 63.200 0.071 0.000 0.829 219 S HN 0.417 nan 8.310 nan 0.000 0.467 220 K N 1.884 122.342 120.400 0.097 0.000 2.025 220 K HA 0.070 4.388 4.320 -0.002 0.000 0.207 220 K C 1.817 178.446 176.600 0.049 0.000 1.049 220 K CA 1.271 57.610 56.287 0.087 0.000 0.933 220 K CB -0.674 31.778 32.500 -0.079 0.000 0.714 220 K HN 0.315 nan 8.250 nan 0.000 0.438 221 L N 0.079 121.302 121.223 0.001 0.000 2.017 221 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 221 L C 2.541 179.359 176.870 -0.087 0.000 1.073 221 L CA 1.391 56.208 54.840 -0.039 0.000 0.745 221 L CB -0.780 41.246 42.059 -0.055 0.000 0.894 221 L HN 0.292 nan 8.230 nan 0.000 0.432 222 A N 0.108 122.881 122.820 -0.079 0.000 1.902 222 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 222 A C 2.558 180.146 177.584 0.007 0.000 1.181 222 A CA 1.658 53.642 52.037 -0.088 0.000 0.623 222 A CB -0.677 18.306 19.000 -0.027 0.000 0.818 222 A HN 0.398 nan 8.150 nan 0.000 0.443 223 A N 0.288 123.101 122.820 -0.013 0.000 1.908 223 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 223 A C 1.930 179.515 177.584 0.001 0.000 1.181 223 A CA 1.982 54.006 52.037 -0.022 0.000 0.627 223 A CB -0.649 18.376 19.000 0.042 0.000 0.818 223 A HN 0.524 nan 8.150 nan 0.000 0.445 224 N N 0.179 118.880 118.700 0.002 0.000 2.244 224 N HA -0.039 4.699 4.740 -0.002 0.000 0.183 224 N C 1.813 177.118 175.510 -0.341 0.000 1.016 224 N CA 1.391 54.382 53.050 -0.097 0.000 0.866 224 N CB -0.518 38.022 38.487 0.088 0.000 0.980 224 N HN 0.468 nan 8.380 nan 0.000 0.430 225 A N 0.070 122.754 122.820 -0.228 0.000 1.902 225 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 225 A C 1.942 179.476 177.584 -0.083 0.000 1.181 225 A CA 0.955 52.810 52.037 -0.303 0.000 0.623 225 A CB -0.846 17.708 19.000 -0.743 0.000 0.818 225 A HN 0.176 nan 8.150 nan 0.000 0.443 226 F N -0.048 119.820 119.950 -0.136 0.000 2.171 226 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 226 F C 2.101 177.844 175.800 -0.096 0.000 1.090 226 F CA 1.259 59.267 58.000 0.015 0.000 1.293 226 F CB -0.436 38.572 39.000 0.013 0.000 1.013 226 F HN 0.093 nan 8.300 nan 0.000 0.486 227 L N -0.911 120.266 121.223 -0.077 0.000 2.056 227 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 227 L C 2.667 179.365 176.870 -0.286 0.000 1.078 227 L CA 1.137 55.853 54.840 -0.207 0.000 0.749 227 L CB -0.981 40.852 42.059 -0.376 0.000 0.901 227 L HN 0.097 nan 8.230 nan 0.000 0.433 228 A N -0.585 121.797 122.820 -0.730 0.000 1.969 228 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 228 A C 2.259 179.696 177.584 -0.246 0.000 1.169 228 A CA 1.711 53.259 52.037 -0.814 0.000 0.635 228 A CB -0.519 17.820 19.000 -1.103 0.000 0.810 228 A HN 0.498 nan 8.150 nan 0.000 0.445 229 Q N -0.368 119.371 119.800 -0.102 0.000 2.124 229 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 229 Q C 2.216 178.223 176.000 0.012 0.000 0.977 229 Q CA 1.517 57.315 55.803 -0.008 0.000 0.850 229 Q CB -0.101 28.633 28.738 -0.007 0.000 0.901 229 Q HN 0.679 nan 8.270 nan 0.000 0.429 230 R N -0.056 120.471 120.500 0.045 0.000 2.081 230 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 230 R C 2.306 178.673 176.300 0.111 0.000 1.131 230 R CA 1.692 57.850 56.100 0.097 0.000 0.960 230 R CB -0.304 30.095 30.300 0.166 0.000 0.856 230 R HN 0.354 nan 8.270 nan 0.000 0.436 231 I N 0.032 120.684 120.570 0.136 0.000 2.202 231 I HA -0.242 3.926 4.170 -0.002 0.000 0.242 231 I C 2.180 178.397 176.117 0.166 0.000 1.091 231 I CA 1.177 62.571 61.300 0.157 0.000 1.368 231 I CB -0.235 37.907 38.000 0.237 0.000 1.058 231 I HN 0.061 nan 8.210 nan 0.000 0.410 232 S N 0.194 116.010 115.700 0.194 0.000 2.399 232 S HA -0.144 4.324 4.470 -0.002 0.000 0.231 232 S C 2.232 176.878 174.600 0.077 0.000 1.022 232 S CA 1.492 59.788 58.200 0.160 0.000 0.983 232 S CB -0.135 63.172 63.200 0.179 0.000 0.803 232 S HN 0.372 nan 8.310 nan 0.000 0.480 233 S N 1.302 117.031 115.700 0.048 0.000 2.355 233 S HA -0.011 4.457 4.470 -0.002 0.000 0.222 233 S C 1.814 176.434 174.600 0.034 0.000 1.031 233 S CA 0.881 59.092 58.200 0.019 0.000 0.993 233 S CB -0.317 62.883 63.200 0.000 0.000 0.859 233 S HN 0.381 nan 8.310 nan 0.000 0.453 234 I N 2.722 123.321 120.570 0.048 0.000 2.394 234 I HA -0.108 4.061 4.170 -0.002 0.000 0.251 234 I C 1.640 177.781 176.117 0.041 0.000 1.136 234 I CA 1.053 62.378 61.300 0.042 0.000 1.425 234 I CB -0.382 37.644 38.000 0.042 0.000 1.079 234 I HN 0.119 nan 8.210 nan 0.000 0.425 235 N N 0.127 118.857 118.700 0.051 0.000 2.166 235 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 235 N C 2.135 177.681 175.510 0.061 0.000 1.019 235 N CA 1.599 54.675 53.050 0.042 0.000 0.856 235 N CB -0.530 37.982 38.487 0.042 0.000 0.993 235 N HN 0.541 nan 8.380 nan 0.000 0.426 236 S N 0.700 116.443 115.700 0.072 0.000 2.382 236 S HA -0.049 4.420 4.470 -0.002 0.000 0.228 236 S C 1.908 176.548 174.600 0.066 0.000 1.027 236 S CA 0.557 58.809 58.200 0.086 0.000 0.991 236 S CB -0.293 62.934 63.200 0.045 0.000 0.823 236 S HN 0.085 nan 8.310 nan 0.000 0.469 237 I N 3.390 123.987 120.570 0.044 0.000 2.361 237 I HA -0.106 4.063 4.170 -0.002 0.000 0.251 237 I C 2.948 179.089 176.117 0.039 0.000 1.133 237 I CA 1.508 62.829 61.300 0.035 0.000 1.413 237 I CB -1.895 36.121 38.000 0.027 0.000 1.073 237 I HN 0.633 nan 8.210 nan 0.000 0.424 238 S N 1.488 117.212 115.700 0.040 0.000 2.382 238 S HA -0.104 4.364 4.470 -0.002 0.000 0.228 238 S C 2.269 176.896 174.600 0.046 0.000 1.027 238 S CA 0.988 59.209 58.200 0.035 0.000 0.991 238 S CB -0.516 62.697 63.200 0.021 0.000 0.823 238 S HN 0.380 nan 8.310 nan 0.000 0.469 239 A N 1.641 124.500 122.820 0.065 0.000 1.902 239 A HA 0.106 4.425 4.320 -0.002 0.000 0.217 239 A C 2.231 179.860 177.584 0.076 0.000 1.181 239 A CA 1.485 53.574 52.037 0.087 0.000 0.623 239 A CB -0.853 18.254 19.000 0.179 0.000 0.818 239 A HN 0.491 nan 8.150 nan 0.000 0.443 240 L N -0.340 120.921 121.223 0.064 0.000 2.093 240 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 240 L C 2.533 179.427 176.870 0.039 0.000 1.085 240 L CA 1.476 56.344 54.840 0.047 0.000 0.755 240 L CB -1.028 41.052 42.059 0.035 0.000 0.904 240 L HN 0.512 nan 8.230 nan 0.000 0.435 241 C N -0.356 118.966 119.300 0.038 0.000 2.413 241 C HA -0.176 4.282 4.460 -0.002 0.000 0.276 241 C C 2.537 177.550 174.990 0.038 0.000 1.236 241 C CA 0.888 59.926 59.018 0.033 0.000 1.735 241 C CB -0.851 26.907 27.740 0.030 0.000 2.031 241 C HN 0.551 nan 8.230 nan 0.000 0.474 242 E N 0.740 120.968 120.200 0.046 0.000 2.209 242 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 242 E C 2.129 178.758 176.600 0.047 0.000 0.993 242 E CA 1.318 57.748 56.400 0.051 0.000 0.819 242 E CB -0.172 29.563 29.700 0.058 0.000 0.745 242 E HN 0.720 nan 8.360 nan 0.000 0.477 243 A N 0.541 123.387 122.820 0.044 0.000 2.081 243 A HA -0.036 4.283 4.320 -0.002 0.000 0.214 243 A C 2.167 179.770 177.584 0.032 0.000 1.158 243 A CA 1.301 53.362 52.037 0.040 0.000 0.724 243 A CB -0.079 18.946 19.000 0.041 0.000 0.826 243 A HN 0.323 nan 8.150 nan 0.000 0.463 244 T N -6.324 108.248 114.554 0.030 0.000 2.964 244 T HA 0.441 4.789 4.350 -0.002 0.000 0.249 244 T C 1.441 176.155 174.700 0.023 0.000 1.000 244 T CA 1.123 63.238 62.100 0.024 0.000 0.992 244 T CB 0.499 69.380 68.868 0.021 0.000 1.087 244 T HN 1.534 nan 8.240 nan 0.000 0.489 245 G N 1.665 110.480 108.800 0.026 0.000 2.194 245 G HA2 0.008 3.966 3.960 -0.002 0.000 0.236 245 G HA3 0.008 3.966 3.960 -0.002 0.000 0.236 245 G C 0.438 175.349 174.900 0.018 0.000 0.987 245 G CA -0.063 45.051 45.100 0.023 0.000 0.635 245 G HN 1.138 nan 8.290 nan 0.000 0.520 246 A N -0.140 122.690 122.820 0.018 0.000 2.429 246 A HA 0.511 4.830 4.320 -0.002 0.000 0.242 246 A C 0.194 177.787 177.584 0.014 0.000 1.088 246 A CA 1.203 53.248 52.037 0.015 0.000 0.784 246 A CB 0.257 19.266 19.000 0.015 0.000 1.038 246 A HN 0.851 nan 8.150 nan 0.000 0.501 247 D N -0.124 120.282 120.400 0.009 0.000 2.502 247 D HA 0.362 5.000 4.640 -0.002 0.000 0.249 247 D C 0.552 176.855 176.300 0.005 0.000 1.092 247 D CA -0.435 53.568 54.000 0.004 0.000 0.839 247 D CB 1.737 42.532 40.800 -0.009 0.000 1.264 247 D HN 0.179 nan 8.370 nan 0.000 0.511 248 V N 3.990 123.909 119.914 0.009 0.000 2.490 248 V HA -0.133 3.986 4.120 -0.002 0.000 0.250 248 V C 1.657 177.754 176.094 0.006 0.000 1.061 248 V CA 1.720 64.027 62.300 0.011 0.000 1.064 248 V CB -0.313 31.519 31.823 0.014 0.000 0.670 248 V HN 0.616 nan 8.190 nan 0.000 0.461 249 E N -0.180 120.019 120.200 -0.001 0.000 2.106 249 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 249 E C 2.136 178.736 176.600 -0.000 0.000 0.984 249 E CA 1.321 57.719 56.400 -0.003 0.000 0.806 249 E CB -0.132 29.560 29.700 -0.013 0.000 0.750 249 E HN 0.745 nan 8.360 nan 0.000 0.458 250 E N 0.433 120.632 120.200 -0.002 0.000 2.051 250 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 250 E C 2.250 178.854 176.600 0.007 0.000 0.991 250 E CA 1.214 57.615 56.400 0.001 0.000 0.799 250 E CB 0.005 29.705 29.700 -0.001 0.000 0.748 250 E HN 0.031 nan 8.360 nan 0.000 0.449 251 V N 1.379 121.298 119.914 0.009 0.000 2.358 251 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 251 V C 2.341 178.444 176.094 0.016 0.000 1.047 251 V CA 1.774 64.082 62.300 0.012 0.000 1.035 251 V CB -0.711 31.120 31.823 0.014 0.000 0.658 251 V HN 0.314 nan 8.190 nan 0.000 0.452 252 A N -0.162 122.668 122.820 0.017 0.000 1.908 252 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 252 A C 2.400 179.998 177.584 0.022 0.000 1.181 252 A CA 2.588 54.638 52.037 0.022 0.000 0.627 252 A CB -0.993 18.019 19.000 0.020 0.000 0.818 252 A HN 0.509 nan 8.150 nan 0.000 0.445 253 T N 0.263 114.827 114.554 0.017 0.000 2.708 253 T HA -0.013 4.335 4.350 -0.002 0.000 0.266 253 T C 2.237 176.948 174.700 0.018 0.000 1.037 253 T CA 1.612 63.722 62.100 0.017 0.000 1.146 253 T CB -0.467 68.408 68.868 0.012 0.000 0.865 253 T HN 0.605 nan 8.240 nan 0.000 0.435 254 A N 1.000 123.829 122.820 0.015 0.000 1.902 254 A HA -0.011 4.307 4.320 -0.002 0.000 0.217 254 A C 2.302 179.897 177.584 0.018 0.000 1.181 254 A CA 1.198 53.244 52.037 0.015 0.000 0.623 254 A CB -0.765 18.242 19.000 0.013 0.000 0.818 254 A HN 0.507 nan 8.150 nan 0.000 0.443 255 I N -0.440 120.143 120.570 0.021 0.000 2.163 255 I HA -0.183 3.986 4.170 -0.002 0.000 0.240 255 I C 2.629 178.763 176.117 0.029 0.000 1.081 255 I CA 1.235 62.550 61.300 0.024 0.000 1.353 255 I CB -0.559 37.458 38.000 0.028 0.000 1.054 255 I HN 0.399 nan 8.210 nan 0.000 0.407 256 G N 0.096 108.915 108.800 0.032 0.000 2.559 256 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.216 256 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.216 256 G C 1.615 176.534 174.900 0.031 0.000 1.126 256 G CA 0.229 45.351 45.100 0.037 0.000 0.778 256 G HN 0.277 nan 8.290 nan 0.000 0.543 257 M N 0.317 119.932 119.600 0.025 0.000 2.558 257 M HA 0.094 4.573 4.480 -0.002 0.000 0.255 257 M C 0.491 176.802 176.300 0.020 0.000 1.113 257 M CA 0.075 55.387 55.300 0.021 0.000 1.097 257 M CB 0.302 32.913 32.600 0.017 0.000 1.426 257 M HN -0.028 nan 8.290 nan 0.000 0.488 258 D N 1.484 121.897 120.400 0.021 0.000 2.363 258 D HA -0.023 4.616 4.640 -0.002 0.000 0.263 258 D C 0.580 176.893 176.300 0.022 0.000 1.258 258 D CA 0.502 54.514 54.000 0.020 0.000 0.907 258 D CB 0.859 41.672 40.800 0.021 0.000 1.107 258 D HN 0.320 nan 8.370 nan 0.000 0.495 259 Q N 2.748 122.559 119.800 0.018 0.000 2.437 259 Q HA -0.089 4.250 4.340 -0.002 0.000 0.210 259 Q C 1.559 177.569 176.000 0.017 0.000 0.972 259 Q CA 0.722 56.535 55.803 0.017 0.000 0.903 259 Q CB 0.348 29.093 28.738 0.012 0.000 0.967 259 Q HN 0.443 nan 8.270 nan 0.000 0.486 260 R N -0.247 120.264 120.500 0.019 0.000 2.153 260 R HA 0.013 4.352 4.340 -0.002 0.000 0.218 260 R C 1.768 178.088 176.300 0.032 0.000 1.072 260 R CA 0.840 56.953 56.100 0.022 0.000 0.990 260 R CB 0.112 30.425 30.300 0.022 0.000 0.889 260 R HN 0.256 nan 8.270 nan 0.000 0.452 261 I N -0.419 120.172 120.570 0.035 0.000 2.628 261 I HA 0.146 4.315 4.170 -0.002 0.000 0.255 261 I C 0.946 177.092 176.117 0.049 0.000 1.119 261 I CA 0.449 61.777 61.300 0.046 0.000 1.448 261 I CB -0.118 37.909 38.000 0.044 0.000 1.133 261 I HN 0.254 nan 8.210 nan 0.000 0.438 262 G N 2.528 111.352 108.800 0.040 0.000 2.758 262 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.686 262 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.686 262 G C -0.069 174.864 174.900 0.055 0.000 1.389 262 G CA 0.044 45.169 45.100 0.042 0.000 0.845 262 G HN 0.476 nan 8.290 nan 0.000 0.572 263 N N -0.839 117.895 118.700 0.057 0.000 2.203 263 N HA 0.139 4.878 4.740 -0.002 0.000 0.207 263 N C 0.311 175.875 175.510 0.091 0.000 1.130 263 N CA 0.083 53.171 53.050 0.064 0.000 0.861 263 N CB 0.514 39.030 38.487 0.048 0.000 1.005 263 N HN 0.522 nan 8.380 nan 0.000 0.507 264 K N 0.355 120.829 120.400 0.122 0.000 2.098 264 K HA 0.271 4.589 4.320 -0.002 0.000 0.261 264 K C -0.059 176.733 176.600 0.320 0.000 0.987 264 K CA -0.801 55.611 56.287 0.207 0.000 0.916 264 K CB 0.448 33.071 32.500 0.204 0.000 1.039 264 K HN 0.167 nan 8.250 nan 0.000 0.455 265 F N 0.351 120.332 119.950 0.051 0.000 3.080 265 F HA -0.246 4.280 4.527 -0.002 0.000 0.292 265 F C 0.275 176.108 175.800 0.055 0.000 0.891 265 F CA 0.053 58.091 58.000 0.064 0.000 1.086 265 F CB -1.098 37.945 39.000 0.072 0.000 1.095 265 F HN 0.378 nan 8.300 nan 0.000 0.633 266 L N -0.619 120.664 121.223 0.099 0.000 3.202 266 L HA 0.125 4.464 4.340 -0.002 0.000 0.278 266 L C 0.376 177.255 176.870 0.015 0.000 1.268 266 L CA -0.059 54.817 54.840 0.061 0.000 1.034 266 L CB 0.586 42.685 42.059 0.067 0.000 1.407 266 L HN -0.169 nan 8.230 nan 0.000 0.581 267 K N 1.355 121.738 120.400 -0.029 0.000 2.263 267 K HA 0.614 4.932 4.320 -0.002 0.000 0.282 267 K C 0.515 177.092 176.600 -0.038 0.000 1.089 267 K CA -0.322 55.939 56.287 -0.044 0.000 0.907 267 K CB 1.156 33.606 32.500 -0.083 0.000 1.148 267 K HN 0.317 nan 8.250 nan 0.000 0.470 268 A N 2.493 125.301 122.820 -0.019 0.000 2.520 268 A HA 0.481 4.799 4.320 -0.002 0.000 0.235 268 A C 0.528 178.085 177.584 -0.044 0.000 1.065 268 A CA 0.312 52.339 52.037 -0.018 0.000 0.764 268 A CB 0.050 19.044 19.000 -0.010 0.000 1.002 268 A HN 1.010 nan 8.150 nan 0.000 0.502 269 S N 0.013 115.676 115.700 -0.061 0.000 2.615 269 S HA 0.365 4.833 4.470 -0.002 0.000 0.269 269 S C 0.407 174.900 174.600 -0.178 0.000 1.161 269 S CA 0.073 58.207 58.200 -0.110 0.000 0.817 269 S CB 0.886 64.040 63.200 -0.076 0.000 1.131 269 S HN 1.733 nan 8.310 nan 0.000 0.467 270 V N 0.678 120.416 119.914 -0.293 0.000 2.568 270 V HA 0.370 4.489 4.120 -0.002 0.000 0.253 270 V C 0.950 176.901 176.094 -0.239 0.000 1.072 270 V CA 2.394 64.444 62.300 -0.417 0.000 1.084 270 V CB -0.406 31.049 31.823 -0.613 0.000 0.676 270 V HN 1.840 nan 8.190 nan 0.000 0.469 271 G N -0.867 107.833 108.800 -0.165 0.000 2.368 271 G HA2 0.268 4.226 3.960 -0.002 0.000 0.301 271 G HA3 0.268 4.226 3.960 -0.002 0.000 0.301 271 G C -0.795 174.049 174.900 -0.094 0.000 1.640 271 G CA -0.431 44.561 45.100 -0.180 0.000 0.941 271 G HN 0.721 nan 8.290 nan 0.000 0.695 272 F N 0.942 120.920 119.950 0.048 0.000 2.459 272 F HA 0.787 5.313 4.527 -0.002 0.000 0.346 272 F C 0.735 176.597 175.800 0.103 0.000 1.128 272 F CA -0.182 57.891 58.000 0.121 0.000 1.268 272 F CB 0.908 40.073 39.000 0.274 0.000 1.161 272 F HN 0.776 nan 8.300 nan 0.000 0.583 273 G N -0.337 108.687 108.800 0.374 0.000 3.166 273 G HA2 0.710 4.669 3.960 -0.002 0.000 0.267 273 G HA3 0.710 4.669 3.960 -0.002 0.000 0.267 273 G C -0.453 174.375 174.900 -0.120 0.000 1.256 273 G CA -0.653 44.553 45.100 0.177 0.000 0.859 273 G HN 1.713 nan 8.290 nan 0.000 0.590 274 G N -1.725 106.665 108.800 -0.684 0.000 2.663 274 G HA2 0.296 4.254 3.960 -0.002 0.000 0.686 274 G HA3 0.296 4.254 3.960 -0.002 0.000 0.686 274 G C 0.762 175.308 174.900 -0.590 0.000 1.288 274 G CA 0.619 44.921 45.100 -1.329 0.000 0.836 274 G HN 1.943 nan 8.290 nan 0.000 0.584 275 S N -1.637 113.744 115.700 -0.533 0.000 2.603 275 S HA 0.169 4.638 4.470 -0.002 0.000 0.220 275 S C 1.783 176.275 174.600 -0.179 0.000 0.967 275 S CA 1.595 59.629 58.200 -0.276 0.000 0.920 275 S CB -0.155 62.896 63.200 -0.248 0.000 0.773 275 S HN 1.014 nan 8.310 nan 0.000 0.529 276 C N 0.115 119.292 119.300 -0.205 0.000 2.519 276 C HA 0.410 4.868 4.460 -0.002 0.000 0.297 276 C C 2.166 177.228 174.990 0.121 0.000 1.414 276 C CA -0.200 58.780 59.018 -0.064 0.000 1.893 276 C CB -1.253 26.421 27.740 -0.109 0.000 2.134 276 C HN 0.505 nan 8.230 nan 0.000 0.580 277 F N 1.761 121.691 119.950 -0.034 0.000 2.051 277 F HA -0.131 4.395 4.527 -0.002 0.000 0.296 277 F C 2.671 178.496 175.800 0.041 0.000 1.122 277 F CA 1.665 59.629 58.000 -0.059 0.000 1.201 277 F CB -1.554 37.303 39.000 -0.238 0.000 0.978 277 F HN 0.341 nan 8.300 nan 0.000 0.472 278 Q N 0.530 120.557 119.800 0.379 0.000 2.061 278 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 278 Q C 2.350 178.441 176.000 0.152 0.000 0.984 278 Q CA 2.137 58.112 55.803 0.287 0.000 0.846 278 Q CB -0.168 28.703 28.738 0.220 0.000 0.902 278 Q HN 0.363 nan 8.270 nan 0.000 0.421 279 K N -0.163 120.301 120.400 0.105 0.000 2.032 279 K HA -0.202 4.116 4.320 -0.002 0.000 0.209 279 K C 1.426 178.058 176.600 0.053 0.000 1.048 279 K CA 1.942 58.263 56.287 0.056 0.000 0.927 279 K CB -0.014 32.500 32.500 0.023 0.000 0.712 279 K HN 0.243 nan 8.250 nan 0.000 0.441 280 D N 0.112 120.550 120.400 0.064 0.000 2.144 280 D HA -0.116 4.522 4.640 -0.002 0.000 0.200 280 D C 1.962 178.269 176.300 0.010 0.000 0.978 280 D CA 0.932 54.952 54.000 0.035 0.000 0.833 280 D CB -0.135 40.690 40.800 0.042 0.000 0.961 280 D HN 0.054 nan 8.370 nan 0.000 0.470 281 V N 0.921 120.851 119.914 0.027 0.000 2.358 281 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 281 V C 2.576 178.708 176.094 0.065 0.000 1.047 281 V CA 1.014 63.320 62.300 0.011 0.000 1.035 281 V CB -0.412 31.450 31.823 0.065 0.000 0.658 281 V HN 0.200 nan 8.190 nan 0.000 0.452 282 L N 0.354 121.630 121.223 0.089 0.000 2.131 282 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 282 L C 2.508 179.440 176.870 0.104 0.000 1.092 282 L CA 1.629 56.529 54.840 0.099 0.000 0.759 282 L CB -0.686 41.422 42.059 0.081 0.000 0.903 282 L HN 0.471 nan 8.230 nan 0.000 0.435 283 N N 0.531 119.275 118.700 0.073 0.000 2.188 283 N HA -0.191 4.548 4.740 -0.002 0.000 0.184 283 N C 1.980 177.560 175.510 0.116 0.000 1.018 283 N CA 0.993 54.098 53.050 0.092 0.000 0.858 283 N CB 0.128 38.643 38.487 0.048 0.000 0.989 283 N HN 0.169 nan 8.380 nan 0.000 0.426 284 L N 1.348 122.598 121.223 0.044 0.000 2.017 284 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 284 L C 2.363 179.275 176.870 0.070 0.000 1.073 284 L CA 1.228 56.068 54.840 -0.001 0.000 0.745 284 L CB -0.734 41.229 42.059 -0.159 0.000 0.894 284 L HN -0.065 nan 8.230 nan 0.000 0.432 285 V N -1.106 118.880 119.914 0.120 0.000 2.287 285 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 285 V C 2.276 178.457 176.094 0.145 0.000 1.053 285 V CA 2.168 64.565 62.300 0.162 0.000 1.027 285 V CB -0.938 30.989 31.823 0.174 0.000 0.646 285 V HN 0.624 nan 8.190 nan 0.000 0.447 286 Y N 0.489 120.820 120.300 0.053 0.000 2.128 286 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 286 Y C 2.259 178.182 175.900 0.039 0.000 1.154 286 Y CA 1.978 60.103 58.100 0.042 0.000 1.149 286 Y CB -0.338 38.141 38.460 0.031 0.000 0.976 286 Y HN 0.221 nan 8.280 nan 0.000 0.505 287 L N -0.034 121.223 121.223 0.057 0.000 2.043 287 L HA -0.268 4.071 4.340 -0.002 0.000 0.212 287 L C 2.327 179.145 176.870 -0.087 0.000 1.075 287 L CA 2.104 56.928 54.840 -0.027 0.000 0.752 287 L CB -1.279 40.815 42.059 0.058 0.000 0.891 287 L HN 0.470 nan 8.230 nan 0.000 0.432 288 C N -0.324 118.962 119.300 -0.024 0.000 2.446 288 C HA -0.122 4.336 4.460 -0.002 0.000 0.277 288 C C 2.555 177.513 174.990 -0.052 0.000 1.275 288 C CA 0.915 59.932 59.018 -0.002 0.000 1.727 288 C CB -0.968 26.820 27.740 0.081 0.000 2.010 288 C HN 0.601 nan 8.230 nan 0.000 0.486 289 E N 1.035 121.179 120.200 -0.092 0.000 2.077 289 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 289 E C 2.342 178.835 176.600 -0.179 0.000 0.989 289 E CA 1.392 57.721 56.400 -0.117 0.000 0.800 289 E CB -0.283 29.352 29.700 -0.109 0.000 0.746 289 E HN 0.662 nan 8.360 nan 0.000 0.452 290 A N 0.843 123.469 122.820 -0.325 0.000 2.019 290 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 290 A C 1.935 179.434 177.584 -0.143 0.000 1.164 290 A CA 0.957 52.823 52.037 -0.285 0.000 0.644 290 A CB -0.309 18.450 19.000 -0.401 0.000 0.805 290 A HN 0.149 nan 8.150 nan 0.000 0.449 291 L N -0.623 120.534 121.223 -0.110 0.000 2.653 291 L HA 0.109 4.448 4.340 -0.002 0.000 0.231 291 L C -0.174 176.666 176.870 -0.050 0.000 1.153 291 L CA -0.270 54.530 54.840 -0.066 0.000 0.933 291 L CB -0.356 41.673 42.059 -0.051 0.000 1.175 291 L HN 0.361 nan 8.230 nan 0.000 0.473 292 N N 1.075 119.744 118.700 -0.052 0.000 2.738 292 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 292 N C -0.339 175.157 175.510 -0.023 0.000 1.047 292 N CA 0.741 53.770 53.050 -0.035 0.000 0.707 292 N CB -1.384 37.085 38.487 -0.030 0.000 0.937 292 N HN 0.339 nan 8.380 nan 0.000 0.545 293 L N 0.470 121.683 121.223 -0.017 0.000 2.784 293 L HA 0.229 4.568 4.340 -0.002 0.000 0.241 293 L C -1.167 175.713 176.870 0.017 0.000 1.352 293 L CA -1.315 53.526 54.840 0.001 0.000 0.911 293 L CB 1.024 43.091 42.059 0.012 0.000 1.227 293 L HN -0.097 nan 8.230 nan 0.000 0.501 294 P HA -0.140 nan 4.420 nan 0.000 0.218 294 P C 0.909 178.228 177.300 0.033 0.000 1.149 294 P CA 1.187 64.299 63.100 0.020 0.000 0.817 294 P CB 0.572 32.277 31.700 0.009 0.000 0.785 295 E N -0.115 120.097 120.200 0.021 0.000 2.077 295 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 295 E C 2.124 178.751 176.600 0.044 0.000 0.989 295 E CA 0.983 57.395 56.400 0.019 0.000 0.800 295 E CB -1.081 28.615 29.700 -0.007 0.000 0.746 295 E HN 0.064 nan 8.360 nan 0.000 0.452 296 V N 0.929 120.877 119.914 0.056 0.000 2.379 296 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 296 V C 2.228 178.463 176.094 0.234 0.000 1.044 296 V CA 1.555 63.925 62.300 0.117 0.000 1.036 296 V CB -0.890 31.017 31.823 0.141 0.000 0.664 296 V HN 0.335 nan 8.190 nan 0.000 0.453 297 A N 0.370 123.296 122.820 0.176 0.000 1.873 297 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 297 A C 2.395 180.076 177.584 0.162 0.000 1.193 297 A CA 2.224 54.368 52.037 0.179 0.000 0.629 297 A CB -0.597 18.465 19.000 0.103 0.000 0.826 297 A HN 0.488 nan 8.150 nan 0.000 0.447 298 R N -2.448 118.114 120.500 0.103 0.000 2.105 298 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 298 R C 2.161 178.483 176.300 0.036 0.000 1.135 298 R CA 1.700 57.836 56.100 0.061 0.000 0.967 298 R CB -0.511 29.810 30.300 0.034 0.000 0.861 298 R HN 0.743 nan 8.270 nan 0.000 0.442 299 Y N -0.171 120.063 120.300 -0.109 0.000 2.114 299 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 299 Y C 1.728 177.413 175.900 -0.357 0.000 1.143 299 Y CA 1.597 59.522 58.100 -0.292 0.000 1.135 299 Y CB -0.325 37.872 38.460 -0.440 0.000 0.980 299 Y HN 0.036 nan 8.280 nan 0.000 0.499 300 W N 0.116 121.485 121.300 0.115 0.000 2.436 300 W HA -0.102 4.557 4.660 -0.002 0.000 0.284 300 W C 2.506 179.011 176.519 -0.024 0.000 1.225 300 W CA 0.963 58.316 57.345 0.014 0.000 1.271 300 W CB -0.471 29.039 29.460 0.084 0.000 1.114 300 W HN 0.110 nan 8.180 nan 0.000 0.559 301 Q N 0.573 120.484 119.800 0.184 0.000 2.234 301 Q HA -0.235 4.104 4.340 -0.002 0.000 0.206 301 Q C 2.036 178.065 176.000 0.048 0.000 0.980 301 Q CA 1.583 57.455 55.803 0.115 0.000 0.869 301 Q CB -0.454 28.334 28.738 0.083 0.000 0.912 301 Q HN 0.171 nan 8.270 nan 0.000 0.436 302 Q N -0.711 119.063 119.800 -0.042 0.000 2.226 302 Q HA -0.090 4.248 4.340 -0.002 0.000 0.204 302 Q C 2.075 178.051 176.000 -0.039 0.000 0.975 302 Q CA 1.288 57.036 55.803 -0.092 0.000 0.866 302 Q CB -0.237 28.366 28.738 -0.224 0.000 0.915 302 Q HN 0.356 nan 8.270 nan 0.000 0.440 303 V N 0.985 120.906 119.914 0.011 0.000 2.343 303 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 303 V C 2.205 178.416 176.094 0.195 0.000 1.051 303 V CA 1.247 63.617 62.300 0.116 0.000 1.036 303 V CB -0.415 31.522 31.823 0.189 0.000 0.654 303 V HN 0.258 nan 8.190 nan 0.000 0.451 304 I N -0.026 120.643 120.570 0.164 0.000 2.277 304 I HA -0.100 4.069 4.170 -0.002 0.000 0.243 304 I C 2.243 178.384 176.117 0.041 0.000 1.094 304 I CA 1.293 62.670 61.300 0.128 0.000 1.393 304 I CB -1.343 36.727 38.000 0.115 0.000 1.078 304 I HN 0.305 nan 8.210 nan 0.000 0.417 305 D N 0.453 120.875 120.400 0.036 0.000 2.149 305 D HA -0.219 4.420 4.640 -0.002 0.000 0.198 305 D C 2.081 178.405 176.300 0.038 0.000 0.990 305 D CA 1.128 55.139 54.000 0.019 0.000 0.839 305 D CB -0.193 40.605 40.800 -0.004 0.000 0.948 305 D HN 0.172 nan 8.370 nan 0.000 0.460 306 M N 0.628 120.253 119.600 0.042 0.000 2.200 306 M HA -0.073 4.406 4.480 -0.002 0.000 0.265 306 M C 1.508 177.856 176.300 0.080 0.000 1.066 306 M CA 1.282 56.637 55.300 0.092 0.000 1.127 306 M CB -0.478 32.162 32.600 0.068 0.000 1.379 306 M HN -0.172 nan 8.290 nan 0.000 0.420 307 N N 0.465 119.157 118.700 -0.013 0.000 2.084 307 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 307 N C 1.164 176.568 175.510 -0.177 0.000 1.030 307 N CA 1.851 54.778 53.050 -0.206 0.000 0.849 307 N CB -0.243 37.903 38.487 -0.569 0.000 1.012 307 N HN 0.375 nan 8.380 nan 0.000 0.423 308 D N -1.064 119.270 120.400 -0.109 0.000 2.144 308 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 308 D C 1.612 177.930 176.300 0.031 0.000 0.984 308 D CA 0.798 54.759 54.000 -0.066 0.000 0.834 308 D CB -0.468 40.316 40.800 -0.027 0.000 0.955 308 D HN 0.426 nan 8.370 nan 0.000 0.465 309 Y N 1.397 121.661 120.300 -0.060 0.000 2.200 309 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 309 Y C 2.385 178.258 175.900 -0.045 0.000 1.137 309 Y CA 1.686 59.758 58.100 -0.046 0.000 1.163 309 Y CB -0.371 38.066 38.460 -0.040 0.000 0.988 309 Y HN -0.141 nan 8.280 nan 0.000 0.518 310 Q N 0.712 120.413 119.800 -0.165 0.000 2.061 310 Q HA -0.198 4.140 4.340 -0.002 0.000 0.204 310 Q C 2.277 178.156 176.000 -0.203 0.000 0.984 310 Q CA 2.227 57.872 55.803 -0.263 0.000 0.846 310 Q CB -0.206 28.452 28.738 -0.133 0.000 0.902 310 Q HN 0.495 nan 8.270 nan 0.000 0.421 311 R N -0.557 119.868 120.500 -0.124 0.000 2.073 311 R HA -0.082 4.256 4.340 -0.002 0.000 0.234 311 R C 2.544 178.835 176.300 -0.015 0.000 1.134 311 R CA 1.607 57.698 56.100 -0.015 0.000 0.952 311 R CB -0.368 29.954 30.300 0.037 0.000 0.850 311 R HN 0.212 nan 8.270 nan 0.000 0.433 312 R N 1.394 121.826 120.500 -0.114 0.000 2.081 312 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 312 R C 2.384 178.479 176.300 -0.341 0.000 1.131 312 R CA 1.798 57.689 56.100 -0.349 0.000 0.960 312 R CB -0.082 30.081 30.300 -0.228 0.000 0.856 312 R HN 0.239 nan 8.270 nan 0.000 0.436 313 R N -0.837 119.466 120.500 -0.329 0.000 2.115 313 R HA -0.134 4.204 4.340 -0.002 0.000 0.230 313 R C 2.041 178.229 176.300 -0.187 0.000 1.111 313 R CA 1.326 57.240 56.100 -0.311 0.000 0.976 313 R CB -0.844 29.150 30.300 -0.510 0.000 0.870 313 R HN 0.199 nan 8.270 nan 0.000 0.445 314 F N 2.360 122.138 119.950 -0.286 0.000 2.102 314 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 314 F C 2.529 178.164 175.800 -0.275 0.000 1.105 314 F CA 1.531 59.395 58.000 -0.226 0.000 1.239 314 F CB -0.545 38.362 39.000 -0.155 0.000 0.991 314 F HN 0.142 nan 8.300 nan 0.000 0.474 315 A N -0.678 122.020 122.820 -0.203 0.000 1.908 315 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 315 A C 2.374 179.710 177.584 -0.412 0.000 1.181 315 A CA 2.174 54.015 52.037 -0.328 0.000 0.627 315 A CB -1.305 17.536 19.000 -0.266 0.000 0.818 315 A HN 0.436 nan 8.150 nan 0.000 0.445 316 S N -0.725 114.756 115.700 -0.366 0.000 2.382 316 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 316 S C 2.044 176.451 174.600 -0.322 0.000 1.027 316 S CA 1.288 59.305 58.200 -0.304 0.000 0.991 316 S CB -0.282 62.778 63.200 -0.233 0.000 0.823 316 S HN 0.613 nan 8.310 nan 0.000 0.469 317 R N 0.661 120.937 120.500 -0.373 0.000 2.073 317 R HA -0.014 4.324 4.340 -0.002 0.000 0.234 317 R C 2.177 178.117 176.300 -0.599 0.000 1.134 317 R CA 1.450 57.324 56.100 -0.376 0.000 0.952 317 R CB -0.547 29.554 30.300 -0.331 0.000 0.850 317 R HN 0.391 nan 8.270 nan 0.000 0.433 318 I N 0.557 120.553 120.570 -0.956 0.000 2.163 318 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 318 I C 2.246 177.963 176.117 -0.667 0.000 1.085 318 I CA 1.514 62.082 61.300 -1.220 0.000 1.347 318 I CB -0.279 37.038 38.000 -1.139 0.000 1.044 318 I HN 0.115 nan 8.210 nan 0.000 0.408 319 I N 0.450 120.737 120.570 -0.472 0.000 2.252 319 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 319 I C 2.206 178.159 176.117 -0.274 0.000 1.102 319 I CA 1.602 62.711 61.300 -0.319 0.000 1.385 319 I CB -0.407 37.455 38.000 -0.230 0.000 1.064 319 I HN 0.226 nan 8.210 nan 0.000 0.414 320 D N 0.399 120.652 120.400 -0.246 0.000 2.117 320 D HA -0.166 4.472 4.640 -0.002 0.000 0.197 320 D C 2.246 178.429 176.300 -0.194 0.000 0.987 320 D CA 1.322 55.226 54.000 -0.160 0.000 0.829 320 D CB 0.130 40.862 40.800 -0.112 0.000 0.961 320 D HN 0.081 nan 8.370 nan 0.000 0.460 321 S N -0.718 114.797 115.700 -0.308 0.000 2.399 321 S HA -0.034 4.434 4.470 -0.002 0.000 0.231 321 S C 1.458 175.615 174.600 -0.738 0.000 1.022 321 S CA 0.491 58.438 58.200 -0.421 0.000 0.983 321 S CB -0.119 62.818 63.200 -0.437 0.000 0.803 321 S HN 0.335 nan 8.310 nan 0.000 0.480 322 L N 1.091 121.901 121.223 -0.689 0.000 2.737 322 L HA 0.324 4.663 4.340 -0.002 0.000 0.236 322 L C -0.437 176.091 176.870 -0.571 0.000 1.219 322 L CA -0.060 54.325 54.840 -0.758 0.000 1.021 322 L CB -0.758 41.009 42.059 -0.488 0.000 1.291 322 L HN 0.261 nan 8.230 nan 0.000 0.470 323 F N -1.157 118.746 119.950 -0.078 0.000 3.018 323 F HA -0.320 4.206 4.527 -0.002 0.000 0.287 323 F C 1.136 176.900 175.800 -0.061 0.000 0.813 323 F CA 0.352 58.325 58.000 -0.045 0.000 1.209 323 F CB -2.138 36.853 39.000 -0.014 0.000 1.321 323 F HN 0.451 nan 8.300 nan 0.000 0.477 324 N N -0.070 118.640 118.700 0.017 0.000 2.741 324 N HA -0.223 4.516 4.740 -0.002 0.000 0.251 324 N C -0.309 175.193 175.510 -0.014 0.000 1.112 324 N CA 1.638 54.677 53.050 -0.018 0.000 0.750 324 N CB -0.634 37.856 38.487 0.004 0.000 1.119 324 N HN 0.627 nan 8.380 nan 0.000 0.561 325 T N -1.316 113.229 114.554 -0.014 0.000 2.928 325 T HA 0.594 4.943 4.350 -0.002 0.000 0.296 325 T C 0.335 174.979 174.700 -0.095 0.000 1.000 325 T CA -0.165 61.917 62.100 -0.031 0.000 0.989 325 T CB 1.167 70.043 68.868 0.014 0.000 1.005 325 T HN -0.063 nan 8.240 nan 0.000 0.442 326 V N 3.096 122.941 119.914 -0.115 0.000 3.398 326 V HA 0.223 4.342 4.120 -0.002 0.000 0.298 326 V C 1.052 177.049 176.094 -0.160 0.000 1.496 326 V CA -0.314 61.887 62.300 -0.164 0.000 1.044 326 V CB 0.271 32.005 31.823 -0.148 0.000 0.880 326 V HN 0.912 nan 8.190 nan 0.000 0.443 327 T N 2.329 116.810 114.554 -0.122 0.000 2.866 327 T HA 0.048 4.397 4.350 -0.002 0.000 0.293 327 T C 0.692 175.268 174.700 -0.206 0.000 1.005 327 T CA 0.831 62.853 62.100 -0.130 0.000 1.162 327 T CB -0.070 68.753 68.868 -0.075 0.000 0.968 327 T HN 0.541 nan 8.240 nan 0.000 0.530 328 D N 0.825 121.002 120.400 -0.372 0.000 3.077 328 D HA -0.144 4.495 4.640 -0.002 0.000 0.217 328 D C 0.158 176.219 176.300 -0.398 0.000 1.162 328 D CA 1.216 54.843 54.000 -0.622 0.000 0.943 328 D CB -0.533 40.114 40.800 -0.255 0.000 1.122 328 D HN 0.608 nan 8.370 nan 0.000 0.413 329 K N 0.776 120.999 120.400 -0.296 0.000 2.205 329 K HA 0.253 4.571 4.320 -0.002 0.000 0.279 329 K C 0.600 177.192 176.600 -0.013 0.000 1.027 329 K CA -0.394 55.764 56.287 -0.214 0.000 0.932 329 K CB 1.605 33.811 32.500 -0.489 0.000 1.032 329 K HN -0.022 nan 8.250 nan 0.000 0.466 330 K N 4.063 124.573 120.400 0.183 0.000 2.297 330 K HA 0.256 4.575 4.320 -0.002 0.000 0.286 330 K C -0.852 175.858 176.600 0.183 0.000 1.053 330 K CA -0.159 56.254 56.287 0.209 0.000 0.940 330 K CB 0.428 33.002 32.500 0.123 0.000 1.019 330 K HN 0.490 nan 8.250 nan 0.000 0.475 331 I N 3.442 124.116 120.570 0.174 0.000 2.533 331 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 331 I C -0.640 175.570 176.117 0.155 0.000 1.056 331 I CA -1.030 60.355 61.300 0.142 0.000 1.057 331 I CB 2.106 40.164 38.000 0.096 0.000 1.240 331 I HN 0.688 nan 8.210 nan 0.000 0.423 332 A N 7.625 130.520 122.820 0.123 0.000 2.276 332 A HA 0.658 4.977 4.320 -0.002 0.000 0.300 332 A C -0.453 177.196 177.584 0.108 0.000 1.235 332 A CA -0.335 51.769 52.037 0.112 0.000 0.867 332 A CB 0.209 19.240 19.000 0.052 0.000 1.137 332 A HN 0.507 nan 8.150 nan 0.000 0.527 333 I N 4.079 124.729 120.570 0.134 0.000 2.312 333 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 333 I C -0.372 175.822 176.117 0.127 0.000 1.008 333 I CA -0.146 61.242 61.300 0.147 0.000 1.226 333 I CB 0.845 38.968 38.000 0.206 0.000 1.371 333 I HN 0.506 nan 8.210 nan 0.000 0.468 334 L N 6.088 127.326 121.223 0.025 0.000 2.264 334 L HA 0.659 4.997 4.340 -0.002 0.000 0.287 334 L C 0.424 177.367 176.870 0.123 0.000 1.039 334 L CA -0.424 54.330 54.840 -0.144 0.000 0.829 334 L CB 1.128 42.716 42.059 -0.784 0.000 1.211 334 L HN 0.869 nan 8.230 nan 0.000 0.427 335 G N 2.064 111.140 108.800 0.459 0.000 3.367 335 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 335 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 335 G C -0.847 174.334 174.900 0.468 0.000 1.146 335 G CA -0.655 44.834 45.100 0.649 0.000 0.913 335 G HN 0.500 nan 8.290 nan 0.000 0.554 336 F N 2.067 122.185 119.950 0.279 0.000 2.747 336 F HA 0.644 5.170 4.527 -0.002 0.000 0.305 336 F C 1.753 177.664 175.800 0.184 0.000 1.065 336 F CA 1.201 59.307 58.000 0.177 0.000 1.230 336 F CB 0.381 39.442 39.000 0.102 0.000 1.027 336 F HN 0.988 nan 8.300 nan 0.000 0.607 337 A N 0.623 123.645 122.820 0.336 0.000 2.406 337 A HA 0.187 4.505 4.320 -0.002 0.000 0.243 337 A C 0.845 178.469 177.584 0.066 0.000 1.082 337 A CA 0.092 52.254 52.037 0.208 0.000 0.786 337 A CB -0.513 18.614 19.000 0.211 0.000 1.029 337 A HN 0.539 nan 8.150 nan 0.000 0.495 338 F N -0.055 119.868 119.950 -0.044 0.000 2.502 338 F HA 0.204 4.729 4.527 -0.002 0.000 0.298 338 F C 0.628 176.368 175.800 -0.101 0.000 1.111 338 F CA 0.723 58.678 58.000 -0.075 0.000 1.445 338 F CB -0.245 38.718 39.000 -0.061 0.000 1.081 338 F HN 0.604 nan 8.300 nan 0.000 0.558 339 K N 0.365 120.351 120.400 -0.691 0.000 2.571 339 K HA 0.332 4.650 4.320 -0.002 0.000 0.289 339 K C -1.290 174.856 176.600 -0.755 0.000 1.028 339 K CA -1.231 54.667 56.287 -0.648 0.000 0.895 339 K CB 1.188 33.238 32.500 -0.749 0.000 1.534 339 K HN 0.133 nan 8.250 nan 0.000 0.421 340 K N 0.245 120.171 120.400 -0.791 0.000 2.138 340 K HA 0.172 4.491 4.320 -0.002 0.000 0.251 340 K C -0.877 175.110 176.600 -1.022 0.000 1.015 340 K CA 0.123 55.652 56.287 -1.262 0.000 0.917 340 K CB 0.136 32.070 32.500 -0.943 0.000 1.021 340 K HN 0.652 nan 8.250 nan 0.000 0.485 341 D N -0.582 119.018 120.400 -1.333 0.000 2.835 341 D HA -0.145 4.493 4.640 -0.002 0.000 0.230 341 D C -0.879 175.344 176.300 -0.129 0.000 1.130 341 D CA 1.701 55.474 54.000 -0.379 0.000 0.738 341 D CB -1.408 39.280 40.800 -0.187 0.000 1.090 341 D HN 0.769 nan 8.370 nan 0.000 0.433 342 T N -2.955 111.542 114.554 -0.094 0.000 2.840 342 T HA 0.574 4.923 4.350 -0.002 0.000 0.317 342 T C 0.878 175.703 174.700 0.208 0.000 1.401 342 T CA 0.013 62.153 62.100 0.067 0.000 1.028 342 T CB 1.605 70.432 68.868 -0.069 0.000 1.317 342 T HN -0.042 nan 8.240 nan 0.000 0.495 343 G N 0.975 109.893 108.800 0.197 0.000 2.986 343 G HA2 0.174 4.132 3.960 -0.002 0.000 0.213 343 G HA3 0.174 4.132 3.960 -0.002 0.000 0.213 343 G C 0.297 175.312 174.900 0.192 0.000 1.156 343 G CA -0.047 45.168 45.100 0.192 0.000 0.763 343 G HN 0.695 nan 8.290 nan 0.000 0.547 344 D N 1.100 121.625 120.400 0.207 0.000 2.425 344 D HA 0.155 4.793 4.640 -0.002 0.000 0.247 344 D C 1.495 177.991 176.300 0.328 0.000 1.147 344 D CA 0.510 54.662 54.000 0.253 0.000 0.879 344 D CB 1.416 42.422 40.800 0.344 0.000 1.179 344 D HN 0.126 nan 8.370 nan 0.000 0.456 345 T N 0.448 115.144 114.554 0.237 0.000 3.040 345 T HA 0.205 4.554 4.350 -0.002 0.000 0.266 345 T C 0.912 175.660 174.700 0.080 0.000 1.005 345 T CA -0.449 61.773 62.100 0.203 0.000 0.906 345 T CB 0.108 69.123 68.868 0.245 0.000 1.082 345 T HN 0.238 nan 8.240 nan 0.000 0.531 346 R N 2.548 123.048 120.500 -0.000 0.000 2.502 346 R HA 0.083 4.422 4.340 -0.002 0.000 0.292 346 R C 0.142 176.350 176.300 -0.154 0.000 0.998 346 R CA 0.123 56.161 56.100 -0.103 0.000 1.056 346 R CB 0.009 30.208 30.300 -0.168 0.000 0.939 346 R HN 0.257 nan 8.270 nan 0.000 0.411 347 E N -0.224 119.952 120.200 -0.039 0.000 2.660 347 E HA -0.235 4.113 4.350 -0.002 0.000 0.260 347 E C -0.361 176.303 176.600 0.105 0.000 1.122 347 E CA 1.114 57.560 56.400 0.078 0.000 0.755 347 E CB -1.349 28.366 29.700 0.026 0.000 1.345 347 E HN 0.592 nan 8.360 nan 0.000 0.421 348 S N -0.446 115.280 115.700 0.043 0.000 2.549 348 S HA 0.183 4.651 4.470 -0.002 0.000 0.283 348 S C 1.511 176.144 174.600 0.054 0.000 1.320 348 S CA 0.381 58.605 58.200 0.041 0.000 1.058 348 S CB 1.017 64.162 63.200 -0.092 0.000 0.882 348 S HN 0.198 nan 8.310 nan 0.000 0.498 349 S N 3.836 119.569 115.700 0.056 0.000 2.419 349 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 349 S C 2.073 176.690 174.600 0.027 0.000 1.019 349 S CA 1.536 59.779 58.200 0.071 0.000 0.982 349 S CB -0.338 62.851 63.200 -0.018 0.000 0.789 349 S HN 0.803 nan 8.310 nan 0.000 0.490 350 S N 1.620 117.243 115.700 -0.129 0.000 2.399 350 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 350 S C 1.701 176.106 174.600 -0.326 0.000 1.022 350 S CA 0.893 58.956 58.200 -0.228 0.000 0.983 350 S CB -0.386 62.552 63.200 -0.436 0.000 0.803 350 S HN 0.472 nan 8.310 nan 0.000 0.480 351 I N 0.050 120.334 120.570 -0.477 0.000 2.179 351 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 351 I C 2.058 177.994 176.117 -0.302 0.000 1.088 351 I CA 1.540 62.601 61.300 -0.397 0.000 1.357 351 I CB -0.401 37.298 38.000 -0.500 0.000 1.051 351 I HN 0.275 nan 8.210 nan 0.000 0.409 352 Y N 0.132 120.358 120.300 -0.123 0.000 2.220 352 Y HA -0.164 4.384 4.550 -0.002 0.000 0.291 352 Y C 2.475 178.336 175.900 -0.065 0.000 1.129 352 Y CA 0.871 58.883 58.100 -0.147 0.000 1.161 352 Y CB -0.268 38.127 38.460 -0.110 0.000 0.997 352 Y HN 0.022 nan 8.280 nan 0.000 0.522 353 I N -0.600 120.102 120.570 0.220 0.000 2.208 353 I HA -0.290 3.878 4.170 -0.002 0.000 0.245 353 I C 2.278 178.499 176.117 0.172 0.000 1.097 353 I CA 1.392 62.853 61.300 0.268 0.000 1.363 353 I CB -1.448 36.706 38.000 0.256 0.000 1.051 353 I HN 0.131 nan 8.210 nan 0.000 0.413 354 S N 0.474 116.240 115.700 0.109 0.000 2.368 354 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 354 S C 1.961 176.584 174.600 0.039 0.000 1.029 354 S CA 1.088 59.350 58.200 0.103 0.000 0.988 354 S CB -0.096 63.211 63.200 0.179 0.000 0.838 354 S HN 0.424 nan 8.310 nan 0.000 0.462 355 K N 0.085 120.456 120.400 -0.047 0.000 2.057 355 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 355 K C 1.862 178.420 176.600 -0.069 0.000 1.049 355 K CA 1.410 57.625 56.287 -0.119 0.000 0.931 355 K CB -0.316 32.037 32.500 -0.245 0.000 0.714 355 K HN 0.441 nan 8.250 nan 0.000 0.440 356 Y N 0.983 121.295 120.300 0.020 0.000 2.207 356 Y HA -0.219 4.330 4.550 -0.002 0.000 0.287 356 Y C 2.106 177.993 175.900 -0.022 0.000 1.156 356 Y CA 0.789 58.892 58.100 0.004 0.000 1.182 356 Y CB -0.064 38.396 38.460 -0.000 0.000 0.979 356 Y HN -0.005 nan 8.280 nan 0.000 0.521 357 L N -1.079 120.220 121.223 0.127 0.000 2.179 357 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 357 L C 2.226 179.115 176.870 0.032 0.000 1.096 357 L CA 0.881 55.749 54.840 0.046 0.000 0.779 357 L CB -0.415 41.661 42.059 0.027 0.000 0.922 357 L HN 0.323 nan 8.230 nan 0.000 0.443 358 M N -0.330 119.290 119.600 0.034 0.000 2.159 358 M HA -0.202 4.276 4.480 -0.002 0.000 0.263 358 M C 1.453 177.766 176.300 0.022 0.000 1.063 358 M CA 1.481 56.793 55.300 0.021 0.000 1.110 358 M CB -0.390 32.206 32.600 -0.005 0.000 1.374 358 M HN 0.157 nan 8.290 nan 0.000 0.411 359 D N 0.220 120.640 120.400 0.032 0.000 2.310 359 D HA -0.097 4.541 4.640 -0.002 0.000 0.212 359 D C 1.509 177.829 176.300 0.034 0.000 0.965 359 D CA 0.891 54.917 54.000 0.042 0.000 0.879 359 D CB -0.168 40.673 40.800 0.068 0.000 0.921 359 D HN 0.385 nan 8.370 nan 0.000 0.510 360 E N -0.283 119.930 120.200 0.021 0.000 2.479 360 E HA 0.153 4.502 4.350 -0.002 0.000 0.193 360 E C 1.255 177.840 176.600 -0.024 0.000 1.049 360 E CA 0.210 56.606 56.400 -0.008 0.000 0.870 360 E CB 0.525 30.206 29.700 -0.031 0.000 0.944 360 E HN 0.246 nan 8.360 nan 0.000 0.492 361 G N 1.685 110.480 108.800 -0.008 0.000 2.147 361 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.244 361 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.244 361 G C 0.502 175.367 174.900 -0.057 0.000 1.005 361 G CA 0.249 45.339 45.100 -0.016 0.000 0.713 361 G HN 0.487 nan 8.290 nan 0.000 0.515 362 A N -0.186 122.615 122.820 -0.033 0.000 2.445 362 A HA 0.566 4.885 4.320 -0.002 0.000 0.242 362 A C 0.297 177.936 177.584 0.091 0.000 1.075 362 A CA 0.066 52.083 52.037 -0.034 0.000 0.777 362 A CB 0.178 19.174 19.000 -0.007 0.000 1.013 362 A HN 0.631 nan 8.150 nan 0.000 0.493 363 H N 1.689 120.794 119.070 0.058 0.000 2.820 363 H HA 0.327 4.882 4.556 -0.002 0.000 0.278 363 H C -0.608 174.824 175.328 0.174 0.000 1.142 363 H CA -0.513 55.597 56.048 0.102 0.000 1.346 363 H CB 0.348 30.200 29.762 0.150 0.000 1.438 363 H HN 0.473 nan 8.280 nan 0.000 0.473 364 L N 4.283 125.631 121.223 0.209 0.000 2.326 364 L HA 0.227 4.565 4.340 -0.002 0.000 0.278 364 L C 0.329 177.268 176.870 0.116 0.000 1.092 364 L CA -0.262 54.681 54.840 0.172 0.000 0.810 364 L CB 0.698 42.815 42.059 0.096 0.000 1.153 364 L HN 0.638 nan 8.230 nan 0.000 0.439 365 H N 4.962 124.072 119.070 0.067 0.000 2.638 365 H HA 0.444 4.999 4.556 -0.002 0.000 0.317 365 H C -0.613 174.752 175.328 0.061 0.000 1.006 365 H CA -0.517 55.561 56.048 0.050 0.000 1.222 365 H CB 1.871 31.665 29.762 0.054 0.000 1.419 365 H HN 0.424 nan 8.280 nan 0.000 0.489 366 I N 4.015 124.640 120.570 0.092 0.000 2.354 366 I HA 0.120 4.289 4.170 -0.002 0.000 0.292 366 I C -0.788 175.397 176.117 0.113 0.000 0.989 366 I CA -0.743 60.608 61.300 0.085 0.000 1.188 366 I CB 1.142 39.116 38.000 -0.043 0.000 1.342 366 I HN 0.464 nan 8.210 nan 0.000 0.457 367 Y N 6.468 126.792 120.300 0.039 0.000 2.350 367 Y HA 0.475 5.023 4.550 -0.002 0.000 0.338 367 Y C -1.121 174.838 175.900 0.098 0.000 0.961 367 Y CA -0.610 57.508 58.100 0.030 0.000 1.100 367 Y CB 1.332 39.797 38.460 0.010 0.000 1.179 367 Y HN 0.519 nan 8.280 nan 0.000 0.454 368 D N 7.608 127.507 120.400 -0.834 0.000 2.934 368 D HA 0.271 4.910 4.640 -0.002 0.000 0.230 368 D C -2.353 173.276 176.300 -1.118 0.000 1.204 368 D CA -1.930 51.644 54.000 -0.711 0.000 0.873 368 D CB 3.242 43.969 40.800 -0.122 0.000 1.645 368 D HN 0.357 nan 8.370 nan 0.000 0.502 369 P HA 0.014 nan 4.420 nan 0.000 0.233 369 P C 0.656 177.606 177.300 -0.582 0.000 1.167 369 P CA 0.706 63.291 63.100 -0.859 0.000 0.770 369 P CB 0.769 31.913 31.700 -0.928 0.000 0.837 370 K N -1.198 118.919 120.400 -0.471 0.000 2.548 370 K HA 0.152 4.470 4.320 -0.002 0.000 0.209 370 K C 0.115 176.683 176.600 -0.054 0.000 1.420 370 K CA 0.244 56.426 56.287 -0.175 0.000 0.985 370 K CB 0.368 32.880 32.500 0.021 0.000 1.249 370 K HN -0.231 nan 8.250 nan 0.000 0.557 371 V N 4.848 124.753 119.914 -0.016 0.000 2.529 371 V HA 0.157 4.276 4.120 -0.002 0.000 0.292 371 V C -2.191 173.871 176.094 -0.054 0.000 1.028 371 V CA -1.252 61.067 62.300 0.032 0.000 1.074 371 V CB 0.358 32.256 31.823 0.125 0.000 0.958 371 V HN 0.199 nan 8.190 nan 0.000 0.481 372 P HA 0.147 nan 4.420 nan 0.000 0.268 372 P C 0.725 177.972 177.300 -0.089 0.000 1.205 372 P CA -0.419 62.643 63.100 -0.062 0.000 0.771 372 P CB 0.458 32.135 31.700 -0.039 0.000 0.858 373 R N 1.645 122.084 120.500 -0.102 0.000 2.105 373 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 373 R C 1.905 178.135 176.300 -0.118 0.000 1.135 373 R CA 1.920 57.944 56.100 -0.126 0.000 0.967 373 R CB -1.570 28.667 30.300 -0.105 0.000 0.861 373 R HN 0.414 nan 8.270 nan 0.000 0.442 374 E N 1.430 121.581 120.200 -0.081 0.000 2.153 374 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 374 E C 1.917 178.481 176.600 -0.061 0.000 0.988 374 E CA 1.452 57.813 56.400 -0.065 0.000 0.811 374 E CB -0.513 29.160 29.700 -0.045 0.000 0.746 374 E HN 0.600 nan 8.360 nan 0.000 0.466 375 Q N -0.305 119.463 119.800 -0.054 0.000 2.123 375 Q HA 0.087 4.425 4.340 -0.002 0.000 0.199 375 Q C 2.035 178.007 176.000 -0.047 0.000 0.966 375 Q CA 1.265 57.055 55.803 -0.022 0.000 0.845 375 Q CB -0.268 28.483 28.738 0.020 0.000 0.907 375 Q HN 0.673 nan 8.270 nan 0.000 0.439 376 I N -0.746 119.720 120.570 -0.173 0.000 2.226 376 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 376 I C 1.937 177.908 176.117 -0.244 0.000 1.100 376 I CA 0.790 61.846 61.300 -0.407 0.000 1.374 376 I CB -0.239 37.369 38.000 -0.654 0.000 1.057 376 I HN 0.052 nan 8.210 nan 0.000 0.413 377 V N 0.308 120.121 119.914 -0.168 0.000 2.358 377 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 377 V C 2.432 178.481 176.094 -0.075 0.000 1.047 377 V CA 1.426 63.656 62.300 -0.118 0.000 1.035 377 V CB -0.309 31.456 31.823 -0.096 0.000 0.658 377 V HN 0.223 nan 8.190 nan 0.000 0.452 378 V N 0.199 120.082 119.914 -0.052 0.000 2.295 378 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 378 V C 2.291 178.375 176.094 -0.016 0.000 1.049 378 V CA 2.221 64.505 62.300 -0.026 0.000 1.024 378 V CB -0.694 31.122 31.823 -0.011 0.000 0.648 378 V HN 0.552 nan 8.190 nan 0.000 0.447 379 D N 0.066 120.473 120.400 0.012 0.000 2.178 379 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 379 D C 1.768 178.069 176.300 0.001 0.000 0.980 379 D CA 1.208 55.236 54.000 0.046 0.000 0.842 379 D CB -0.103 40.823 40.800 0.210 0.000 0.948 379 D HN 0.363 nan 8.370 nan 0.000 0.472 380 L N 0.018 121.233 121.223 -0.013 0.000 2.611 380 L HA 0.129 4.468 4.340 -0.002 0.000 0.229 380 L C 0.542 177.336 176.870 -0.127 0.000 1.137 380 L CA -0.034 54.770 54.840 -0.061 0.000 0.901 380 L CB 0.283 42.315 42.059 -0.044 0.000 1.098 380 L HN -0.232 nan 8.230 nan 0.000 0.456 381 S N -1.786 113.852 115.700 -0.103 0.000 2.617 381 S HA 0.348 4.817 4.470 -0.002 0.000 0.283 381 S C -0.295 174.248 174.600 -0.095 0.000 1.189 381 S CA -0.505 57.631 58.200 -0.106 0.000 1.036 381 S CB 0.870 64.043 63.200 -0.045 0.000 1.014 381 S HN 0.203 nan 8.310 nan 0.000 0.522 382 H N 2.020 121.078 119.070 -0.020 0.000 2.803 382 H HA 0.222 4.777 4.556 -0.002 0.000 0.330 382 H C -1.375 173.946 175.328 -0.011 0.000 1.057 382 H CA -1.124 54.914 56.048 -0.017 0.000 1.458 382 H CB 0.193 29.948 29.762 -0.011 0.000 1.470 382 H HN 0.408 nan 8.280 nan 0.000 0.560 388 D N 0.542 120.949 120.400 0.012 0.000 2.563 388 D HA -0.051 4.588 4.640 -0.002 0.000 0.229 388 D C 0.614 176.925 176.300 0.018 0.000 1.159 388 D CA 0.970 54.988 54.000 0.029 0.000 0.869 388 D CB 1.170 41.976 40.800 0.009 0.000 1.203 388 D HN 0.524 nan 8.370 nan 0.000 0.478 389 D N 1.476 121.901 120.400 0.043 0.000 2.149 389 D HA -0.089 4.550 4.640 -0.002 0.000 0.206 389 D C 1.845 178.156 176.300 0.019 0.000 0.967 389 D CA 0.860 54.878 54.000 0.030 0.000 0.848 389 D CB 0.218 41.044 40.800 0.043 0.000 0.998 389 D HN 0.426 nan 8.370 nan 0.000 0.474 390 Q N -0.089 119.727 119.800 0.026 0.000 2.045 390 Q HA -0.168 4.170 4.340 -0.002 0.000 0.206 390 Q C 2.289 178.273 176.000 -0.027 0.000 0.991 390 Q CA 1.533 57.337 55.803 0.002 0.000 0.851 390 Q CB -0.125 28.596 28.738 -0.027 0.000 0.911 390 Q HN 0.226 nan 8.270 nan 0.000 0.418 391 V N 0.142 120.025 119.914 -0.053 0.000 2.332 391 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 391 V C 2.364 178.420 176.094 -0.063 0.000 1.055 391 V CA 2.001 64.261 62.300 -0.066 0.000 1.038 391 V CB -0.747 31.029 31.823 -0.077 0.000 0.651 391 V HN 0.363 nan 8.190 nan 0.000 0.450 392 S N -0.577 115.094 115.700 -0.048 0.000 2.356 392 S HA -0.221 4.248 4.470 -0.002 0.000 0.223 392 S C 2.192 176.757 174.600 -0.059 0.000 1.032 392 S CA 1.777 59.947 58.200 -0.051 0.000 1.005 392 S CB -0.211 62.970 63.200 -0.032 0.000 0.867 392 S HN 0.560 nan 8.310 nan 0.000 0.449 393 R N -0.018 120.460 120.500 -0.035 0.000 2.081 393 R HA 0.102 4.441 4.340 -0.002 0.000 0.235 393 R C 1.989 178.251 176.300 -0.063 0.000 1.131 393 R CA 1.535 57.617 56.100 -0.030 0.000 0.960 393 R CB -0.173 30.140 30.300 0.022 0.000 0.856 393 R HN 0.412 nan 8.270 nan 0.000 0.436 394 L N -0.661 120.545 121.223 -0.029 0.000 2.642 394 L HA 0.224 4.563 4.340 -0.002 0.000 0.233 394 L C -0.181 176.668 176.870 -0.035 0.000 1.077 394 L CA -0.156 54.705 54.840 0.034 0.000 0.879 394 L CB 0.999 43.109 42.059 0.085 0.000 1.151 394 L HN -0.128 nan 8.230 nan 0.000 0.495 395 V N 0.305 120.162 119.914 -0.095 0.000 2.384 395 V HA 0.366 4.484 4.120 -0.002 0.000 0.287 395 V C -0.228 175.740 176.094 -0.210 0.000 1.020 395 V CA -0.240 61.982 62.300 -0.130 0.000 0.850 395 V CB 1.626 33.383 31.823 -0.109 0.000 0.987 395 V HN 0.063 nan 8.190 nan 0.000 0.436 396 T N 6.064 120.427 114.554 -0.319 0.000 2.807 396 T HA 0.569 4.918 4.350 -0.002 0.000 0.279 396 T C -0.396 174.155 174.700 -0.249 0.000 0.993 396 T CA -0.375 61.501 62.100 -0.374 0.000 0.970 396 T CB 1.256 69.656 68.868 -0.780 0.000 0.950 396 T HN 0.290 nan 8.240 nan 0.000 0.441 397 I N 3.152 123.625 120.570 -0.161 0.000 2.304 397 I HA 0.308 4.476 4.170 -0.002 0.000 0.291 397 I C 0.679 176.779 176.117 -0.028 0.000 1.018 397 I CA -0.417 60.821 61.300 -0.104 0.000 1.260 397 I CB 0.647 38.574 38.000 -0.121 0.000 1.390 397 I HN 0.536 nan 8.210 nan 0.000 0.475 398 S N 4.900 120.631 115.700 0.052 0.000 2.586 398 S HA 0.394 4.863 4.470 -0.002 0.000 0.274 398 S C 1.275 175.980 174.600 0.176 0.000 1.281 398 S CA -0.451 57.826 58.200 0.128 0.000 1.035 398 S CB 1.624 64.935 63.200 0.185 0.000 0.962 398 S HN 0.750 nan 8.310 nan 0.000 0.512 399 K N 0.809 121.294 120.400 0.141 0.000 2.361 399 K HA 0.158 4.477 4.320 -0.002 0.000 0.196 399 K C 0.165 176.888 176.600 0.206 0.000 1.039 399 K CA 1.391 57.768 56.287 0.150 0.000 1.001 399 K CB -0.617 31.927 32.500 0.073 0.000 0.795 399 K HN 0.921 nan 8.250 nan 0.000 0.495 400 D N -3.984 116.462 120.400 0.076 0.000 2.609 400 D HA 0.312 4.950 4.640 -0.002 0.000 0.239 400 D C -2.601 173.420 176.300 -0.466 0.000 1.229 400 D CA -1.441 52.398 54.000 -0.268 0.000 0.808 400 D CB 2.050 42.789 40.800 -0.101 0.000 1.448 400 D HN -0.161 nan 8.370 nan 0.000 0.433 401 P HA -0.040 nan 4.420 nan 0.000 0.225 401 P C 0.576 177.586 177.300 -0.483 0.000 1.156 401 P CA 0.859 63.544 63.100 -0.693 0.000 0.787 401 P CB -0.092 31.110 31.700 -0.829 0.000 0.802 402 Y N 0.288 120.469 120.300 -0.199 0.000 2.286 402 Y HA -0.051 4.498 4.550 -0.002 0.000 0.293 402 Y C 2.472 178.325 175.900 -0.078 0.000 1.124 402 Y CA 0.969 58.996 58.100 -0.121 0.000 1.178 402 Y CB -0.970 37.425 38.460 -0.107 0.000 1.010 402 Y HN 0.006 nan 8.280 nan 0.000 0.536 403 E N 0.161 120.399 120.200 0.064 0.000 2.058 403 E HA -0.251 4.097 4.350 -0.002 0.000 0.194 403 E C 2.418 179.031 176.600 0.020 0.000 0.997 403 E CA 1.123 57.551 56.400 0.047 0.000 0.801 403 E CB -0.260 29.481 29.700 0.067 0.000 0.746 403 E HN 0.457 nan 8.360 nan 0.000 0.450 404 A N 0.258 123.088 122.820 0.017 0.000 1.940 404 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 404 A C 2.244 179.810 177.584 -0.030 0.000 1.176 404 A CA 1.340 53.404 52.037 0.046 0.000 0.631 404 A CB -0.503 18.538 19.000 0.068 0.000 0.814 404 A HN 0.403 nan 8.150 nan 0.000 0.446 405 C N -0.136 119.140 119.300 -0.042 0.000 2.618 405 C HA 0.128 4.586 4.460 -0.002 0.000 0.264 405 C C 0.820 175.808 174.990 -0.004 0.000 1.334 405 C CA -0.578 58.431 59.018 -0.015 0.000 1.731 405 C CB -1.199 26.535 27.740 -0.010 0.000 1.852 405 C HN 0.553 nan 8.230 nan 0.000 0.566 406 D N 0.646 121.033 120.400 -0.021 0.000 2.346 406 D HA 0.347 4.986 4.640 -0.002 0.000 0.260 406 D C 1.228 177.498 176.300 -0.051 0.000 1.252 406 D CA 1.457 55.449 54.000 -0.015 0.000 0.895 406 D CB 0.116 40.913 40.800 -0.006 0.000 1.097 406 D HN 0.507 nan 8.370 nan 0.000 0.489 407 G N 2.775 111.557 108.800 -0.031 0.000 2.143 407 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.248 407 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.248 407 G C 0.440 175.313 174.900 -0.045 0.000 0.991 407 G CA 0.307 45.380 45.100 -0.044 0.000 0.689 407 G HN 0.868 nan 8.290 nan 0.000 0.522 408 A N -0.543 122.264 122.820 -0.022 0.000 2.316 408 A HA 0.711 5.030 4.320 -0.002 0.000 0.284 408 A C 1.044 178.657 177.584 0.049 0.000 1.115 408 A CA 0.267 52.331 52.037 0.045 0.000 0.812 408 A CB 0.346 19.379 19.000 0.055 0.000 1.064 408 A HN 0.439 nan 8.150 nan 0.000 0.489 409 H N 0.624 119.738 119.070 0.073 0.000 2.448 409 H HA 0.264 4.819 4.556 -0.002 0.000 0.292 409 H C 0.743 176.189 175.328 0.197 0.000 1.035 409 H CA 1.328 57.447 56.048 0.118 0.000 1.349 409 H CB 0.452 30.265 29.762 0.085 0.000 1.425 409 H HN 0.750 nan 8.280 nan 0.000 0.539 410 A N 0.835 123.830 122.820 0.293 0.000 2.549 410 A HA 0.510 4.829 4.320 -0.002 0.000 0.297 410 A C -1.116 176.590 177.584 0.203 0.000 1.061 410 A CA -0.533 51.679 52.037 0.292 0.000 0.690 410 A CB 1.880 21.082 19.000 0.336 0.000 1.287 410 A HN -0.025 nan 8.150 nan 0.000 0.402 411 V N 1.573 121.590 119.914 0.172 0.000 2.384 411 V HA 0.505 4.624 4.120 -0.002 0.000 0.287 411 V C -0.548 175.632 176.094 0.145 0.000 1.020 411 V CA -0.512 61.850 62.300 0.103 0.000 0.850 411 V CB 1.439 33.280 31.823 0.030 0.000 0.987 411 V HN 0.652 nan 8.190 nan 0.000 0.436 412 V N 6.593 126.592 119.914 0.142 0.000 2.326 412 V HA 0.461 4.579 4.120 -0.002 0.000 0.281 412 V C -0.062 176.130 176.094 0.162 0.000 1.015 412 V CA -0.348 62.077 62.300 0.207 0.000 0.823 412 V CB 1.410 33.340 31.823 0.179 0.000 1.009 412 V HN 0.686 nan 8.190 nan 0.000 0.436 413 I N 4.069 124.747 120.570 0.179 0.000 2.325 413 I HA 0.225 4.393 4.170 -0.002 0.000 0.291 413 I C 0.643 176.872 176.117 0.187 0.000 1.019 413 I CA 0.022 61.393 61.300 0.118 0.000 1.302 413 I CB 1.133 39.196 38.000 0.105 0.000 1.401 413 I HN 0.662 nan 8.210 nan 0.000 0.485 414 C N 3.110 122.520 119.300 0.184 0.000 3.188 414 C HA 0.197 4.656 4.460 -0.002 0.000 0.315 414 C C 0.876 175.931 174.990 0.108 0.000 1.285 414 C CA 0.176 59.267 59.018 0.122 0.000 1.729 414 C CB -0.041 27.778 27.740 0.132 0.000 2.257 414 C HN 0.747 nan 8.230 nan 0.000 0.645 415 T N 1.643 116.337 114.554 0.233 0.000 2.886 415 T HA 0.212 4.560 4.350 -0.002 0.000 0.292 415 T C 0.163 174.990 174.700 0.212 0.000 1.012 415 T CA -0.188 62.004 62.100 0.153 0.000 0.982 415 T CB 1.401 70.380 68.868 0.186 0.000 1.018 415 T HN 0.331 nan 8.240 nan 0.000 0.451 416 E N 1.799 121.981 120.200 -0.030 0.000 2.424 416 E HA -0.021 4.327 4.350 -0.002 0.000 0.237 416 E C -0.847 175.699 176.600 -0.091 0.000 1.381 416 E CA -0.561 55.837 56.400 -0.003 0.000 1.587 416 E CB -0.295 29.363 29.700 -0.071 0.000 1.398 416 E HN 0.625 nan 8.360 nan 0.000 0.439 417 W N 1.731 122.924 121.300 -0.179 0.000 2.295 417 W HA 0.004 4.662 4.660 -0.002 0.000 0.335 417 W C 1.183 177.493 176.519 -0.348 0.000 1.351 417 W CA -0.222 56.878 57.345 -0.408 0.000 1.273 417 W CB 0.537 29.492 29.460 -0.842 0.000 1.214 417 W HN 0.126 nan 8.180 nan 0.000 0.563 418 D N 2.924 123.347 120.400 0.039 0.000 2.190 418 D HA -0.251 4.388 4.640 -0.002 0.000 0.200 418 D C 2.184 178.504 176.300 0.033 0.000 0.992 418 D CA 2.113 56.137 54.000 0.039 0.000 0.854 418 D CB -0.220 40.609 40.800 0.049 0.000 0.936 418 D HN 0.577 nan 8.370 nan 0.000 0.462 419 M N -1.112 118.465 119.600 -0.038 0.000 2.279 419 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 419 M C 1.645 178.015 176.300 0.116 0.000 1.062 419 M CA 1.252 56.545 55.300 -0.011 0.000 1.099 419 M CB -0.558 32.001 32.600 -0.070 0.000 1.394 419 M HN -0.212 nan 8.290 nan 0.000 0.426 420 F N 2.554 122.596 119.950 0.153 0.000 2.269 420 F HA -0.073 4.453 4.527 -0.002 0.000 0.301 420 F C 2.357 178.276 175.800 0.199 0.000 1.082 420 F CA 1.257 59.343 58.000 0.145 0.000 1.360 420 F CB -1.052 38.062 39.000 0.191 0.000 1.041 420 F HN 0.371 nan 8.300 nan 0.000 0.512 421 K N -0.218 120.383 120.400 0.335 0.000 2.439 421 K HA -0.054 4.265 4.320 -0.002 0.000 0.197 421 K C 0.739 177.501 176.600 0.269 0.000 1.041 421 K CA 1.140 57.595 56.287 0.281 0.000 0.970 421 K CB -0.184 32.422 32.500 0.176 0.000 0.773 421 K HN 0.124 nan 8.250 nan 0.000 0.479 422 E N 1.136 121.460 120.200 0.208 0.000 2.501 422 E HA 0.173 4.522 4.350 -0.002 0.000 0.201 422 E C 0.238 176.906 176.600 0.115 0.000 1.016 422 E CA -0.145 56.346 56.400 0.152 0.000 0.920 422 E CB 0.184 29.948 29.700 0.106 0.000 1.023 422 E HN 0.294 nan 8.360 nan 0.000 0.474 423 L N 1.578 122.831 121.223 0.049 0.000 2.483 423 L HA 0.030 4.368 4.340 -0.002 0.000 0.275 423 L C 0.853 177.640 176.870 -0.138 0.000 1.220 423 L CA -0.075 54.670 54.840 -0.160 0.000 0.833 423 L CB 0.274 41.985 42.059 -0.579 0.000 1.102 423 L HN -0.144 nan 8.230 nan 0.000 0.490 424 D N 0.762 121.184 120.400 0.037 0.000 2.470 424 D HA 0.019 4.658 4.640 -0.002 0.000 0.226 424 D C 0.576 176.921 176.300 0.074 0.000 1.196 424 D CA 0.202 54.259 54.000 0.094 0.000 0.979 424 D CB 0.192 41.048 40.800 0.093 0.000 1.059 424 D HN 0.279 nan 8.370 nan 0.000 0.515 425 Y N 1.369 121.787 120.300 0.198 0.000 2.439 425 Y HA -0.052 4.496 4.550 -0.003 0.000 0.292 425 Y C 2.254 178.373 175.900 0.364 0.000 1.130 425 Y CA 0.635 58.891 58.100 0.259 0.000 1.254 425 Y CB 0.234 38.793 38.460 0.165 0.000 1.000 425 Y HN 0.396 nan 8.280 nan 0.000 0.554 426 E N 0.465 120.872 120.200 0.344 0.000 2.051 426 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 426 E C 2.384 179.079 176.600 0.158 0.000 0.991 426 E CA 1.073 57.603 56.400 0.217 0.000 0.799 426 E CB -0.041 29.729 29.700 0.116 0.000 0.748 426 E HN 0.308 nan 8.360 nan 0.000 0.449 427 R N 0.472 121.051 120.500 0.131 0.000 2.083 427 R HA -0.165 4.174 4.340 -0.002 0.000 0.237 427 R C 2.290 178.679 176.300 0.148 0.000 1.137 427 R CA 1.674 57.822 56.100 0.081 0.000 0.951 427 R CB -0.349 29.953 30.300 0.002 0.000 0.851 427 R HN 0.218 nan 8.270 nan 0.000 0.434 428 I N 0.305 121.022 120.570 0.245 0.000 2.208 428 I HA -0.318 3.850 4.170 -0.002 0.000 0.245 428 I C 2.676 178.965 176.117 0.287 0.000 1.097 428 I CA 1.422 62.886 61.300 0.273 0.000 1.363 428 I CB -0.569 37.593 38.000 0.269 0.000 1.051 428 I HN 0.375 nan 8.210 nan 0.000 0.413 429 H N 1.960 121.141 119.070 0.184 0.000 2.319 429 H HA -0.204 4.351 4.556 -0.002 0.000 0.297 429 H C 2.131 177.385 175.328 -0.124 0.000 1.097 429 H CA 1.871 57.824 56.048 -0.159 0.000 1.285 429 H CB -0.119 29.379 29.762 -0.441 0.000 1.368 429 H HN 0.179 nan 8.280 nan 0.000 0.495 430 K N -0.106 120.357 120.400 0.105 0.000 2.113 430 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 430 K C 1.785 178.403 176.600 0.031 0.000 1.047 430 K CA 1.608 57.899 56.287 0.005 0.000 0.928 430 K CB 0.158 32.641 32.500 -0.028 0.000 0.716 430 K HN 0.132 nan 8.250 nan 0.000 0.446 431 K N -0.246 120.183 120.400 0.049 0.000 2.372 431 K HA 0.183 4.502 4.320 -0.002 0.000 0.200 431 K C 0.270 176.881 176.600 0.018 0.000 1.022 431 K CA 0.084 56.387 56.287 0.025 0.000 1.125 431 K CB 0.467 32.982 32.500 0.025 0.000 0.855 431 K HN 0.187 nan 8.250 nan 0.000 0.524 432 M N 1.188 120.806 119.600 0.030 0.000 2.255 432 M HA 0.216 4.694 4.480 -0.002 0.000 0.336 432 M C 0.311 176.571 176.300 -0.066 0.000 1.135 432 M CA -0.453 54.840 55.300 -0.013 0.000 1.145 432 M CB 0.802 33.402 32.600 -0.000 0.000 1.473 432 M HN -0.117 nan 8.290 nan 0.000 0.462 433 L N 2.751 123.886 121.223 -0.146 0.000 2.467 433 L HA 0.144 4.483 4.340 -0.002 0.000 0.270 433 L C 0.149 176.924 176.870 -0.158 0.000 1.205 433 L CA -0.032 54.682 54.840 -0.209 0.000 0.828 433 L CB 0.129 41.894 42.059 -0.490 0.000 1.101 433 L HN 0.492 nan 8.230 nan 0.000 0.479 434 K N 2.519 122.861 120.400 -0.097 0.000 2.270 434 K HA 0.515 4.834 4.320 -0.002 0.000 0.255 434 K C -2.235 174.371 176.600 0.010 0.000 0.936 434 K CA -1.726 54.518 56.287 -0.071 0.000 0.809 434 K CB 1.127 33.599 32.500 -0.047 0.000 1.131 434 K HN 0.370 nan 8.250 nan 0.000 0.427 435 P HA 0.285 nan 4.420 nan 0.000 0.275 435 P C -1.034 176.128 177.300 -0.230 0.000 1.228 435 P CA -0.531 62.469 63.100 -0.168 0.000 0.786 435 P CB 0.813 32.376 31.700 -0.228 0.000 0.927 436 A N 2.596 125.175 122.820 -0.402 0.000 2.292 436 A HA 0.651 4.969 4.320 -0.002 0.000 0.319 436 A C -0.822 176.547 177.584 -0.357 0.000 1.206 436 A CA -0.518 51.359 52.037 -0.267 0.000 0.835 436 A CB 0.086 18.816 19.000 -0.451 0.000 1.164 436 A HN 0.429 nan 8.150 nan 0.000 0.505 437 F N 1.103 121.040 119.950 -0.021 0.000 2.522 437 F HA 0.650 5.175 4.527 -0.002 0.000 0.324 437 F C 0.104 175.749 175.800 -0.257 0.000 1.077 437 F CA -0.546 57.327 58.000 -0.212 0.000 0.944 437 F CB 2.016 40.825 39.000 -0.317 0.000 1.175 437 F HN 0.339 nan 8.300 nan 0.000 0.468 438 I N 2.620 122.991 120.570 -0.331 0.000 2.465 438 I HA 0.357 4.525 4.170 -0.002 0.000 0.291 438 I C -1.359 174.425 176.117 -0.555 0.000 1.014 438 I CA -0.572 60.503 61.300 -0.374 0.000 1.093 438 I CB 1.591 39.290 38.000 -0.501 0.000 1.267 438 I HN 0.350 nan 8.210 nan 0.000 0.431 439 F N 3.739 123.686 119.950 -0.004 0.000 2.403 439 F HA 0.283 4.809 4.527 -0.002 0.000 0.355 439 F C 0.091 176.003 175.800 0.187 0.000 1.119 439 F CA -0.775 57.250 58.000 0.042 0.000 1.007 439 F CB 1.042 39.959 39.000 -0.138 0.000 1.194 439 F HN 0.342 nan 8.300 nan 0.000 0.443 440 D N 2.570 123.160 120.400 0.316 0.000 2.428 440 D HA 0.246 4.885 4.640 -0.002 0.000 0.221 440 D C 0.974 177.418 176.300 0.240 0.000 1.123 440 D CA -0.242 53.897 54.000 0.231 0.000 0.869 440 D CB 1.482 42.354 40.800 0.120 0.000 1.032 440 D HN 0.696 nan 8.370 nan 0.000 0.506 441 G N 3.309 112.190 108.800 0.135 0.000 3.088 441 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.212 441 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.212 441 G C 1.105 175.891 174.900 -0.190 0.000 1.173 441 G CA -0.112 44.798 45.100 -0.317 0.000 0.779 441 G HN 0.345 nan 8.290 nan 0.000 0.540 442 R N -0.489 119.989 120.500 -0.036 0.000 2.541 442 R HA 0.176 4.515 4.340 -0.002 0.000 0.332 442 R C 0.508 176.814 176.300 0.010 0.000 0.951 442 R CA -0.448 55.639 56.100 -0.021 0.000 1.136 442 R CB 0.362 30.671 30.300 0.014 0.000 1.449 442 R HN 0.133 nan 8.270 nan 0.000 0.531 443 R N 0.289 120.813 120.500 0.039 0.000 3.770 443 R HA -0.104 4.234 4.340 -0.002 0.000 0.305 443 R C 1.144 177.477 176.300 0.056 0.000 1.184 443 R CA 1.006 57.135 56.100 0.049 0.000 0.823 443 R CB -2.940 27.370 30.300 0.017 0.000 1.285 443 R HN 0.263 nan 8.270 nan 0.000 0.499 444 V N -3.095 116.868 119.914 0.082 0.000 2.871 444 V HA -0.008 4.110 4.120 -0.002 0.000 0.256 444 V C 1.900 178.051 176.094 0.095 0.000 1.082 444 V CA 1.405 63.762 62.300 0.095 0.000 1.105 444 V CB -0.259 31.655 31.823 0.153 0.000 0.713 444 V HN 0.284 nan 8.190 nan 0.000 0.473 445 L N 0.437 121.716 121.223 0.093 0.000 2.653 445 L HA 0.328 4.667 4.340 -0.002 0.000 0.231 445 L C 0.088 177.033 176.870 0.124 0.000 1.153 445 L CA -0.308 54.578 54.840 0.077 0.000 0.933 445 L CB -0.605 41.443 42.059 -0.018 0.000 1.175 445 L HN 0.228 nan 8.230 nan 0.000 0.473 446 D N 1.200 121.637 120.400 0.062 0.000 2.525 446 D HA 0.227 4.866 4.640 -0.002 0.000 0.235 446 D C 1.333 177.622 176.300 -0.019 0.000 1.137 446 D CA 1.596 55.571 54.000 -0.042 0.000 0.868 446 D CB 0.918 41.688 40.800 -0.050 0.000 1.180 446 D HN 0.294 nan 8.370 nan 0.000 0.465 447 G N 1.430 110.190 108.800 -0.066 0.000 2.253 447 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.251 447 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.251 447 G C 0.916 175.834 174.900 0.032 0.000 0.998 447 G CA 0.227 45.317 45.100 -0.017 0.000 0.621 447 G HN 0.485 nan 8.290 nan 0.000 0.524 448 L N 0.580 121.851 121.223 0.080 0.000 2.628 448 L HA 0.311 4.649 4.340 -0.002 0.000 0.229 448 L C 2.065 179.003 176.870 0.113 0.000 1.137 448 L CA -0.043 54.843 54.840 0.076 0.000 0.909 448 L CB -0.340 41.734 42.059 0.024 0.000 1.137 448 L HN 0.360 nan 8.230 nan 0.000 0.470 449 H N 0.184 119.227 119.070 -0.045 0.000 2.357 449 H HA -0.075 4.480 4.556 -0.002 0.000 0.301 449 H C 1.617 176.932 175.328 -0.022 0.000 1.082 449 H CA 1.028 57.047 56.048 -0.048 0.000 1.342 449 H CB 0.429 30.169 29.762 -0.036 0.000 1.389 449 H HN 0.387 nan 8.280 nan 0.000 0.511 450 N N 1.092 119.866 118.700 0.124 0.000 2.069 450 N HA -0.144 4.594 4.740 -0.002 0.000 0.191 450 N C 1.795 177.340 175.510 0.058 0.000 1.031 450 N CA 1.154 54.246 53.050 0.071 0.000 0.852 450 N CB -0.331 38.187 38.487 0.053 0.000 1.018 450 N HN 0.517 nan 8.380 nan 0.000 0.423 451 E N 0.555 120.791 120.200 0.059 0.000 2.077 451 E HA -0.085 4.263 4.350 -0.002 0.000 0.193 451 E C 2.095 178.745 176.600 0.083 0.000 0.989 451 E CA 0.731 57.170 56.400 0.064 0.000 0.800 451 E CB -0.170 29.569 29.700 0.065 0.000 0.746 451 E HN 0.280 nan 8.360 nan 0.000 0.452 452 L N 0.709 121.966 121.223 0.057 0.000 2.093 452 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 452 L C 2.523 179.492 176.870 0.164 0.000 1.085 452 L CA 1.180 56.083 54.840 0.105 0.000 0.755 452 L CB -0.324 41.651 42.059 -0.139 0.000 0.904 452 L HN 0.161 nan 8.230 nan 0.000 0.435 453 Q N -0.724 119.113 119.800 0.062 0.000 2.084 453 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 453 Q C 2.208 178.235 176.000 0.045 0.000 0.978 453 Q CA 2.005 57.832 55.803 0.040 0.000 0.844 453 Q CB -0.247 28.502 28.738 0.018 0.000 0.898 453 Q HN 0.454 nan 8.270 nan 0.000 0.426 454 T N 1.324 115.909 114.554 0.051 0.000 2.720 454 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 454 T C 1.844 176.568 174.700 0.040 0.000 1.037 454 T CA 1.071 63.194 62.100 0.037 0.000 1.144 454 T CB -0.224 68.666 68.868 0.036 0.000 0.864 454 T HN 0.204 nan 8.240 nan 0.000 0.444 455 I N 0.384 121.007 120.570 0.088 0.000 2.264 455 I HA -0.084 4.084 4.170 -0.002 0.000 0.248 455 I C 2.079 178.252 176.117 0.092 0.000 1.111 455 I CA 1.475 62.831 61.300 0.093 0.000 1.382 455 I CB -0.228 37.911 38.000 0.231 0.000 1.060 455 I HN 0.536 nan 8.210 nan 0.000 0.418 456 G N -0.737 108.117 108.800 0.091 0.000 2.234 456 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.153 456 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.153 456 G C 0.113 174.875 174.900 -0.230 0.000 1.013 456 G CA -0.767 44.363 45.100 0.049 0.000 0.712 456 G HN 0.125 nan 8.290 nan 0.000 0.491 457 F N 1.616 121.452 119.950 -0.190 0.000 2.410 457 F HA 0.459 4.985 4.527 -0.001 0.000 0.334 457 F C 1.225 176.825 175.800 -0.333 0.000 1.134 457 F CA 0.052 57.843 58.000 -0.347 0.000 1.227 457 F CB 0.768 39.585 39.000 -0.305 0.000 1.194 457 F HN -0.080 nan 8.300 nan 0.000 0.571 458 Q N 2.876 122.522 119.800 -0.257 0.000 2.349 458 Q HA 0.306 4.644 4.340 -0.002 0.000 0.254 458 Q C -0.993 174.847 176.000 -0.268 0.000 0.980 458 Q CA -0.663 54.969 55.803 -0.285 0.000 0.924 458 Q CB 1.632 30.088 28.738 -0.471 0.000 1.209 458 Q HN 0.449 nan 8.270 nan 0.000 0.445 459 I N 2.716 123.130 120.570 -0.260 0.000 2.354 459 I HA 0.247 4.415 4.170 -0.002 0.000 0.292 459 I C -0.874 175.062 176.117 -0.301 0.000 0.989 459 I CA -0.042 61.020 61.300 -0.397 0.000 1.188 459 I CB 1.161 38.803 38.000 -0.597 0.000 1.342 459 I HN 0.484 nan 8.210 nan 0.000 0.457 460 E N 4.266 124.312 120.200 -0.256 0.000 2.317 460 E HA 0.571 4.919 4.350 -0.002 0.000 0.270 460 E C -1.213 175.451 176.600 0.107 0.000 0.885 460 E CA -0.906 55.480 56.400 -0.024 0.000 0.760 460 E CB 2.304 32.041 29.700 0.061 0.000 1.227 460 E HN 0.591 nan 8.360 nan 0.000 0.434 461 T N 0.865 115.543 114.554 0.206 0.000 2.864 461 T HA 0.462 4.811 4.350 -0.002 0.000 0.299 461 T C -0.738 174.085 174.700 0.204 0.000 1.166 461 T CA -0.811 61.431 62.100 0.236 0.000 1.007 461 T CB 0.823 69.827 68.868 0.227 0.000 1.219 461 T HN 0.516 nan 8.240 nan 0.000 0.506 462 I N 0.861 121.532 120.570 0.168 0.000 2.813 462 I HA 0.516 4.684 4.170 -0.002 0.000 0.287 462 I C 1.286 177.444 176.117 0.069 0.000 1.196 462 I CA 0.736 62.098 61.300 0.103 0.000 1.421 462 I CB 0.060 38.065 38.000 0.009 0.000 1.365 462 I HN 0.975 nan 8.210 nan 0.000 0.591 463 G N 3.602 112.437 108.800 0.059 0.000 2.143 463 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.248 463 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.248 463 G C 0.051 174.977 174.900 0.042 0.000 0.991 463 G CA 0.509 45.634 45.100 0.042 0.000 0.689 463 G HN 1.008 nan 8.290 nan 0.000 0.522 464 K N 0.181 120.618 120.400 0.062 0.000 2.541 464 K HA 0.464 4.783 4.320 -0.002 0.000 0.250 464 K C 0.145 176.789 176.600 0.073 0.000 0.950 464 K CA -0.901 55.422 56.287 0.060 0.000 0.805 464 K CB 1.083 33.626 32.500 0.071 0.000 1.166 464 K HN 0.152 nan 8.250 nan 0.000 0.430 465 K N 3.148 123.583 120.400 0.057 0.000 2.436 465 K HA 0.078 4.397 4.320 -0.002 0.000 0.275 465 K C -0.110 176.531 176.600 0.068 0.000 0.999 465 K CA -0.418 55.905 56.287 0.059 0.000 0.980 465 K CB 0.680 33.207 32.500 0.045 0.000 0.919 465 K HN 0.337 nan 8.250 nan 0.000 0.484 466 V N 0.000 119.956 119.914 0.071 0.000 2.409 466 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 466 V CA 0.000 62.344 62.300 0.073 0.000 1.235 466 V CB 0.000 31.871 31.823 0.081 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556