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 1arz_1_B DATA FIRST_RESID 5 DATA SEQUENCE NIRVAIAGAG GRMGRQLIQA ALALEGVQLG AALEREGSSL LGSDAGELAG DATA SEQUENCE AGKTGVTVQS SLDAVKDDFD VFIDFTRPEG TLNHLAFCRQ HGKGMVIGTT DATA SEQUENCE GFDEAGKQAI RDAAADIAIV FAANFSVGVN VMLKLLEKAA KVMGDYTDIE DATA SEQUENCE IIEAHHRHKV DAPSGTALAM GEAIAHALDK DLKDCAVYSR EGHTGERVPG DATA SEQUENCE TIGFATVRAG DIVGEHTAMF ADIGERLEIT HKASSRMTFA NGAVRSALWL DATA SEQUENCE SGKESGLFDM RDVLDLNNL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.535 175.510 0.042 0.000 1.280 5 N CA 0.000 53.069 53.050 0.032 0.000 0.885 5 N CB 0.000 38.502 38.487 0.025 0.000 1.341 6 I N 0.023 120.624 120.570 0.051 0.000 2.497 6 I HA 0.656 4.826 4.170 -0.000 0.000 0.284 6 I C -0.044 176.119 176.117 0.077 0.000 1.060 6 I CA -0.877 60.465 61.300 0.070 0.000 1.071 6 I CB 1.240 39.286 38.000 0.076 0.000 1.216 6 I HN 0.412 nan 8.210 nan 0.000 0.442 7 R N 3.991 124.549 120.500 0.097 0.000 2.390 7 R HA 0.721 5.060 4.340 -0.000 0.000 0.291 7 R C -0.305 176.085 176.300 0.151 0.000 1.070 7 R CA -0.357 55.812 56.100 0.115 0.000 1.014 7 R CB 1.744 32.125 30.300 0.135 0.000 1.007 7 R HN 1.029 nan 8.270 nan 0.000 0.466 8 V N -0.743 119.220 119.914 0.083 0.000 2.540 8 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 8 V C -0.043 175.965 176.094 -0.144 0.000 1.035 8 V CA -1.157 61.144 62.300 0.002 0.000 0.873 8 V CB 1.671 33.465 31.823 -0.047 0.000 0.992 8 V HN 0.841 nan 8.190 nan 0.000 0.428 9 A N 5.633 128.203 122.820 -0.416 0.000 2.328 9 A HA 0.812 5.132 4.320 -0.000 0.000 0.284 9 A C -0.186 176.930 177.584 -0.780 0.000 1.160 9 A CA -0.516 51.045 52.037 -0.793 0.000 0.818 9 A CB 0.188 18.184 19.000 -1.673 0.000 1.087 9 A HN 0.934 nan 8.150 nan 0.000 0.504 10 I N 3.107 123.333 120.570 -0.574 0.000 2.460 10 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 10 I C 0.870 176.745 176.117 -0.404 0.000 1.057 10 I CA -0.240 60.789 61.300 -0.452 0.000 1.179 10 I CB 1.010 38.846 38.000 -0.274 0.000 1.329 10 I HN 0.777 nan 8.210 nan 0.000 0.478 11 A N 4.082 126.618 122.820 -0.473 0.000 2.492 11 A HA 0.393 4.713 4.320 -0.000 0.000 0.236 11 A C 1.368 178.929 177.584 -0.038 0.000 1.078 11 A CA 0.557 52.498 52.037 -0.162 0.000 0.773 11 A CB -0.141 18.953 19.000 0.156 0.000 1.023 11 A HN 1.110 nan 8.150 nan 0.000 0.504 12 G N 0.099 108.911 108.800 0.020 0.000 2.424 12 G HA2 0.067 4.026 3.960 -0.000 0.000 0.294 12 G HA3 0.067 4.026 3.960 -0.000 0.000 0.294 12 G C 0.922 175.810 174.900 -0.019 0.000 0.939 12 G CA 0.783 45.895 45.100 0.021 0.000 1.143 12 G HN 2.064 nan 8.290 nan 0.000 0.507 13 A N -0.546 122.242 122.820 -0.054 0.000 2.186 13 A HA 0.232 4.552 4.320 -0.000 0.000 0.219 13 A C 2.530 180.084 177.584 -0.049 0.000 1.159 13 A CA 2.158 54.155 52.037 -0.067 0.000 0.680 13 A CB -0.262 18.689 19.000 -0.082 0.000 0.787 13 A HN 1.471 nan 8.150 nan 0.000 0.467 14 G N -0.122 108.657 108.800 -0.035 0.000 2.411 14 G HA2 0.296 4.256 3.960 -0.000 0.000 0.213 14 G HA3 0.296 4.256 3.960 -0.000 0.000 0.213 14 G C 1.007 175.887 174.900 -0.033 0.000 1.166 14 G CA 0.533 45.612 45.100 -0.034 0.000 0.802 14 G HN 0.805 nan 8.290 nan 0.000 0.533 15 G N 0.246 109.032 108.800 -0.023 0.000 2.760 15 G HA2 0.173 4.133 3.960 -0.000 0.000 0.236 15 G HA3 0.173 4.133 3.960 -0.000 0.000 0.236 15 G C 1.191 176.079 174.900 -0.019 0.000 1.243 15 G CA 0.186 45.276 45.100 -0.017 0.000 0.850 15 G HN 0.502 nan 8.290 nan 0.000 0.595 16 R N 0.690 121.178 120.500 -0.019 0.000 2.127 16 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 16 R C 1.931 178.238 176.300 0.012 0.000 1.134 16 R CA 1.152 57.244 56.100 -0.013 0.000 0.975 16 R CB -0.308 29.976 30.300 -0.026 0.000 0.865 16 R HN 0.413 nan 8.270 nan 0.000 0.447 17 M N 1.025 120.648 119.600 0.039 0.000 2.349 17 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 17 M C 2.224 178.473 176.300 -0.084 0.000 1.076 17 M CA 1.204 56.515 55.300 0.017 0.000 1.126 17 M CB -0.948 31.722 32.600 0.117 0.000 1.392 17 M HN 0.372 nan 8.290 nan 0.000 0.440 18 G N 0.787 109.554 108.800 -0.055 0.000 2.484 18 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 18 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 18 G C 1.585 176.430 174.900 -0.090 0.000 1.219 18 G CA 0.348 45.396 45.100 -0.087 0.000 0.791 18 G HN 0.377 nan 8.290 nan 0.000 0.550 19 R N 0.198 120.660 120.500 -0.063 0.000 2.170 19 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 19 R C 2.511 178.773 176.300 -0.062 0.000 1.145 19 R CA 1.262 57.328 56.100 -0.057 0.000 0.984 19 R CB -0.410 29.864 30.300 -0.042 0.000 0.869 19 R HN 0.414 nan 8.270 nan 0.000 0.455 20 Q N 0.633 120.392 119.800 -0.068 0.000 2.062 20 Q HA 0.043 4.383 4.340 -0.000 0.000 0.196 20 Q C 2.475 178.411 176.000 -0.107 0.000 0.967 20 Q CA 0.775 56.535 55.803 -0.071 0.000 0.832 20 Q CB -0.277 28.431 28.738 -0.050 0.000 0.899 20 Q HN 0.345 nan 8.270 nan 0.000 0.442 21 L N 0.482 121.608 121.223 -0.162 0.000 2.042 21 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 21 L C 2.428 179.207 176.870 -0.151 0.000 1.076 21 L CA 0.994 55.707 54.840 -0.211 0.000 0.749 21 L CB -0.426 41.447 42.059 -0.311 0.000 0.893 21 L HN 0.181 nan 8.230 nan 0.000 0.432 22 I N -0.241 120.254 120.570 -0.124 0.000 2.090 22 I HA -0.357 3.813 4.170 -0.000 0.000 0.236 22 I C 2.751 178.823 176.117 -0.075 0.000 1.064 22 I CA 1.809 63.051 61.300 -0.097 0.000 1.324 22 I CB -0.424 37.526 38.000 -0.084 0.000 1.044 22 I HN 0.422 nan 8.210 nan 0.000 0.399 23 Q N 1.296 121.057 119.800 -0.065 0.000 2.291 23 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 23 Q C 2.105 178.075 176.000 -0.049 0.000 0.976 23 Q CA 1.450 57.223 55.803 -0.050 0.000 0.875 23 Q CB -0.454 28.259 28.738 -0.042 0.000 0.927 23 Q HN 0.494 nan 8.270 nan 0.000 0.450 24 A N 1.923 124.704 122.820 -0.064 0.000 1.845 24 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 24 A C 2.503 180.058 177.584 -0.050 0.000 1.195 24 A CA 1.774 53.775 52.037 -0.060 0.000 0.616 24 A CB -1.178 17.772 19.000 -0.084 0.000 0.832 24 A HN 0.551 nan 8.150 nan 0.000 0.443 25 A N -0.917 121.867 122.820 -0.061 0.000 1.940 25 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 25 A C 2.063 179.630 177.584 -0.029 0.000 1.176 25 A CA 1.786 53.796 52.037 -0.045 0.000 0.631 25 A CB -0.582 18.383 19.000 -0.058 0.000 0.814 25 A HN 0.407 nan 8.150 nan 0.000 0.446 26 L N -0.389 120.815 121.223 -0.033 0.000 2.012 26 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 26 L C 2.929 179.789 176.870 -0.016 0.000 1.073 26 L CA 2.017 56.844 54.840 -0.023 0.000 0.748 26 L CB -1.002 41.042 42.059 -0.026 0.000 0.891 26 L HN 0.397 nan 8.230 nan 0.000 0.431 27 A N -1.502 121.306 122.820 -0.019 0.000 2.070 27 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 27 A C 1.286 178.865 177.584 -0.008 0.000 1.159 27 A CA 0.586 52.614 52.037 -0.014 0.000 0.656 27 A CB -0.545 18.444 19.000 -0.018 0.000 0.800 27 A HN 0.266 nan 8.150 nan 0.000 0.453 28 L N 1.454 122.673 121.223 -0.007 0.000 2.275 28 L HA 0.224 4.563 4.340 -0.000 0.000 0.288 28 L C -0.410 176.465 176.870 0.008 0.000 1.046 28 L CA -0.828 54.014 54.840 0.002 0.000 0.805 28 L CB 1.110 43.171 42.059 0.005 0.000 1.193 28 L HN 0.223 nan 8.230 nan 0.000 0.426 29 E N 2.403 122.610 120.200 0.012 0.000 2.384 29 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 29 E C 0.894 177.506 176.600 0.021 0.000 1.012 29 E CA 0.879 57.288 56.400 0.015 0.000 0.901 29 E CB 1.205 30.914 29.700 0.015 0.000 0.967 29 E HN 0.862 nan 8.360 nan 0.000 0.435 30 G N 1.713 110.526 108.800 0.022 0.000 2.399 30 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 30 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 30 G C 0.246 175.165 174.900 0.032 0.000 1.096 30 G CA 0.047 45.165 45.100 0.029 0.000 0.650 30 G HN 0.674 nan 8.290 nan 0.000 0.512 31 V N -1.013 118.918 119.914 0.029 0.000 2.630 31 V HA 0.911 5.031 4.120 -0.000 0.000 0.305 31 V C -0.434 175.671 176.094 0.019 0.000 1.046 31 V CA -0.850 61.467 62.300 0.029 0.000 0.934 31 V CB 1.671 33.509 31.823 0.025 0.000 1.003 31 V HN 0.449 nan 8.190 nan 0.000 0.451 32 Q N 2.621 122.435 119.800 0.023 0.000 2.353 32 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 32 Q C -0.575 175.433 176.000 0.014 0.000 1.045 32 Q CA -0.618 55.195 55.803 0.017 0.000 0.811 32 Q CB 2.500 31.252 28.738 0.023 0.000 1.305 32 Q HN 0.907 nan 8.270 nan 0.000 0.447 33 L N 3.199 124.422 121.223 -0.001 0.000 2.774 33 L HA 0.043 4.382 4.340 -0.000 0.000 0.279 33 L C 0.925 177.799 176.870 0.007 0.000 1.137 33 L CA 0.272 55.104 54.840 -0.014 0.000 1.021 33 L CB -0.118 41.926 42.059 -0.024 0.000 1.366 33 L HN 0.996 nan 8.230 nan 0.000 0.471 34 G N 3.800 112.614 108.800 0.024 0.000 2.505 34 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 34 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 34 G C 0.418 175.358 174.900 0.066 0.000 1.237 34 G CA 0.731 45.879 45.100 0.080 0.000 0.802 34 G HN 0.729 nan 8.290 nan 0.000 0.549 35 A N -1.770 121.060 122.820 0.016 0.000 2.524 35 A HA 0.896 5.216 4.320 -0.000 0.000 0.289 35 A C -1.067 176.456 177.584 -0.102 0.000 1.248 35 A CA 0.122 52.152 52.037 -0.011 0.000 0.712 35 A CB 1.078 20.111 19.000 0.054 0.000 1.312 35 A HN 1.598 nan 8.150 nan 0.000 0.441 36 A N -0.646 122.116 122.820 -0.096 0.000 2.486 36 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 36 A C -1.561 175.956 177.584 -0.111 0.000 1.048 36 A CA -0.241 51.725 52.037 -0.119 0.000 0.696 36 A CB 1.018 19.970 19.000 -0.079 0.000 1.278 36 A HN 0.969 nan 8.150 nan 0.000 0.405 37 L N 0.498 121.644 121.223 -0.128 0.000 2.277 37 L HA 0.957 5.297 4.340 -0.000 0.000 0.254 37 L C -0.130 176.701 176.870 -0.064 0.000 1.044 37 L CA -0.294 54.487 54.840 -0.098 0.000 0.842 37 L CB 2.149 44.132 42.059 -0.126 0.000 1.422 37 L HN 0.869 nan 8.230 nan 0.000 0.422 38 E N -0.778 119.395 120.200 -0.045 0.000 2.442 38 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 38 E C -1.560 175.035 176.600 -0.008 0.000 1.082 38 E CA -0.848 55.539 56.400 -0.021 0.000 0.861 38 E CB 1.281 30.966 29.700 -0.025 0.000 1.462 38 E HN 0.445 nan 8.360 nan 0.000 0.458 39 R N 0.649 121.151 120.500 0.003 0.000 2.560 39 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 39 R C -0.364 175.936 176.300 0.001 0.000 1.074 39 R CA -0.603 55.504 56.100 0.011 0.000 1.140 39 R CB 0.395 30.704 30.300 0.014 0.000 1.073 39 R HN 0.349 nan 8.270 nan 0.000 0.527 40 E N 1.255 121.457 120.200 0.003 0.000 2.966 40 E HA -0.028 4.322 4.350 -0.000 0.000 0.254 40 E C 0.325 176.922 176.600 -0.004 0.000 0.923 40 E CA 2.012 58.411 56.400 -0.002 0.000 0.960 40 E CB -0.037 29.663 29.700 0.001 0.000 0.901 40 E HN 0.820 nan 8.360 nan 0.000 0.525 41 G N 3.984 112.780 108.800 -0.006 0.000 2.334 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.279 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.279 41 G C -0.144 174.751 174.900 -0.008 0.000 0.918 41 G CA 0.418 45.513 45.100 -0.007 0.000 1.314 41 G HN 0.429 nan 8.290 nan 0.000 0.463 42 S N 0.325 116.019 115.700 -0.010 0.000 2.548 42 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 42 S C 1.643 176.236 174.600 -0.013 0.000 1.315 42 S CA 0.291 58.484 58.200 -0.012 0.000 1.050 42 S CB 1.686 64.878 63.200 -0.014 0.000 0.918 42 S HN 1.104 nan 8.310 nan 0.000 0.497 43 S N 2.234 117.926 115.700 -0.014 0.000 2.444 43 S HA -0.101 4.369 4.470 -0.000 0.000 0.244 43 S C 0.909 175.501 174.600 -0.015 0.000 1.025 43 S CA 1.136 59.328 58.200 -0.014 0.000 0.995 43 S CB -0.180 63.011 63.200 -0.016 0.000 0.781 43 S HN 0.667 nan 8.310 nan 0.000 0.496 44 L N 1.253 122.466 121.223 -0.017 0.000 3.431 44 L HA 0.473 4.813 4.340 -0.000 0.000 0.316 44 L C -0.508 176.351 176.870 -0.018 0.000 1.305 44 L CA -0.264 54.566 54.840 -0.017 0.000 0.995 44 L CB 0.305 42.352 42.059 -0.020 0.000 1.411 44 L HN 0.333 nan 8.230 nan 0.000 0.610 45 L N 1.193 122.406 121.223 -0.017 0.000 2.584 45 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 45 L C 0.982 177.842 176.870 -0.016 0.000 1.195 45 L CA 1.961 56.790 54.840 -0.018 0.000 0.920 45 L CB 0.418 42.468 42.059 -0.016 0.000 1.173 45 L HN 0.466 nan 8.230 nan 0.000 0.489 46 G N 2.330 111.120 108.800 -0.018 0.000 2.163 46 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.207 46 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.207 46 G C 0.346 175.237 174.900 -0.015 0.000 2.263 46 G CA -0.081 45.010 45.100 -0.014 0.000 1.616 46 G HN 0.821 nan 8.290 nan 0.000 0.521 47 S N 1.229 116.921 115.700 -0.014 0.000 2.674 47 S HA 0.211 4.681 4.470 -0.000 0.000 0.254 47 S C 0.286 174.876 174.600 -0.016 0.000 1.422 47 S CA 0.803 58.995 58.200 -0.014 0.000 0.981 47 S CB 0.064 63.256 63.200 -0.014 0.000 0.880 47 S HN 0.709 nan 8.310 nan 0.000 0.546 48 D N 0.843 121.234 120.400 -0.015 0.000 2.402 48 D HA 0.153 4.793 4.640 -0.000 0.000 0.268 48 D C 0.990 177.277 176.300 -0.022 0.000 1.294 48 D CA 0.477 54.467 54.000 -0.016 0.000 0.945 48 D CB 0.255 41.046 40.800 -0.014 0.000 1.112 48 D HN 0.538 nan 8.370 nan 0.000 0.517 49 A N 3.912 126.717 122.820 -0.025 0.000 2.093 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.222 49 A C 2.060 179.625 177.584 -0.032 0.000 1.162 49 A CA 2.018 54.035 52.037 -0.034 0.000 0.655 49 A CB -0.640 18.337 19.000 -0.039 0.000 0.805 49 A HN 0.639 nan 8.150 nan 0.000 0.461 50 G N -0.835 107.949 108.800 -0.026 0.000 2.524 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 50 G C 1.384 176.270 174.900 -0.024 0.000 1.239 50 G CA 0.778 45.863 45.100 -0.024 0.000 0.798 50 G HN 0.489 nan 8.290 nan 0.000 0.557 51 E N 0.017 120.205 120.200 -0.020 0.000 2.136 51 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 51 E C 2.398 178.984 176.600 -0.022 0.000 1.019 51 E CA 0.840 57.228 56.400 -0.019 0.000 0.819 51 E CB -0.287 29.403 29.700 -0.017 0.000 0.739 51 E HN 0.290 nan 8.360 nan 0.000 0.458 52 L N 0.814 122.021 121.223 -0.026 0.000 1.956 52 L HA -0.140 4.200 4.340 -0.000 0.000 0.216 52 L C 1.044 177.895 176.870 -0.032 0.000 1.073 52 L CA 1.968 56.790 54.840 -0.030 0.000 0.762 52 L CB -1.057 40.981 42.059 -0.035 0.000 0.889 52 L HN -0.049 nan 8.230 nan 0.000 0.433 53 A N 0.251 123.050 122.820 -0.035 0.000 2.922 53 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 53 A C 0.748 178.315 177.584 -0.029 0.000 1.588 53 A CA 0.406 52.422 52.037 -0.036 0.000 1.288 53 A CB -1.262 17.712 19.000 -0.043 0.000 1.130 53 A HN 0.868 nan 8.150 nan 0.000 0.557 54 G N 0.904 109.688 108.800 -0.025 0.000 2.801 54 G HA2 0.307 4.267 3.960 -0.000 0.000 0.686 54 G HA3 0.307 4.267 3.960 -0.000 0.000 0.686 54 G C 0.322 175.211 174.900 -0.019 0.000 1.507 54 G CA -0.276 44.811 45.100 -0.021 0.000 0.980 54 G HN 2.221 nan 8.290 nan 0.000 0.589 55 A N 0.676 123.487 122.820 -0.016 0.000 2.584 55 A HA 0.726 5.046 4.320 -0.000 0.000 0.239 55 A C 1.742 179.318 177.584 -0.013 0.000 1.043 55 A CA 2.337 54.366 52.037 -0.013 0.000 0.756 55 A CB -0.247 18.746 19.000 -0.011 0.000 0.963 55 A HN 3.013 nan 8.150 nan 0.000 0.511 56 G N -0.074 108.719 108.800 -0.012 0.000 2.293 56 G HA2 0.665 4.625 3.960 -0.000 0.000 0.282 56 G HA3 0.665 4.625 3.960 -0.000 0.000 0.282 56 G C -0.644 174.249 174.900 -0.012 0.000 1.299 56 G CA 0.060 45.153 45.100 -0.011 0.000 1.018 56 G HN 2.131 nan 8.290 nan 0.000 0.478 57 K N -1.351 119.043 120.400 -0.011 0.000 2.542 57 K HA 1.046 5.366 4.320 -0.000 0.000 0.259 57 K C -0.152 176.442 176.600 -0.010 0.000 0.932 57 K CA 0.548 56.828 56.287 -0.011 0.000 0.820 57 K CB 1.485 33.980 32.500 -0.009 0.000 1.345 57 K HN 2.389 nan 8.250 nan 0.000 0.432 58 T N -2.097 112.450 114.554 -0.011 0.000 2.896 58 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 58 T C 1.379 176.075 174.700 -0.008 0.000 1.108 58 T CA 0.387 62.481 62.100 -0.010 0.000 1.004 58 T CB 1.570 70.430 68.868 -0.014 0.000 1.159 58 T HN 1.347 nan 8.240 nan 0.000 0.499 59 G N 1.031 109.828 108.800 -0.005 0.000 2.505 59 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 59 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 59 G C 0.696 175.594 174.900 -0.003 0.000 1.145 59 G CA 1.219 46.318 45.100 -0.002 0.000 0.761 59 G HN 1.005 nan 8.290 nan 0.000 0.571 60 V N 0.663 120.574 119.914 -0.005 0.000 3.139 60 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 60 V C 0.631 176.719 176.094 -0.011 0.000 1.095 60 V CA 0.293 62.589 62.300 -0.007 0.000 1.160 60 V CB 0.777 32.593 31.823 -0.012 0.000 1.003 60 V HN 0.577 nan 8.190 nan 0.000 0.489 61 T N -0.688 113.860 114.554 -0.010 0.000 2.868 61 T HA 0.732 5.082 4.350 -0.000 0.000 0.306 61 T C -0.896 173.794 174.700 -0.016 0.000 1.224 61 T CA -0.760 61.332 62.100 -0.013 0.000 1.012 61 T CB 1.587 70.451 68.868 -0.008 0.000 1.221 61 T HN 0.501 nan 8.240 nan 0.000 0.499 62 V N 1.973 121.874 119.914 -0.022 0.000 2.850 62 V HA 0.814 4.934 4.120 -0.000 0.000 0.315 62 V C -0.230 175.850 176.094 -0.024 0.000 1.064 62 V CA -0.872 61.411 62.300 -0.029 0.000 0.979 62 V CB 1.278 33.079 31.823 -0.036 0.000 1.039 62 V HN 1.191 nan 8.190 nan 0.000 0.452 63 Q N 0.631 120.413 119.800 -0.029 0.000 2.630 63 Q HA 0.431 4.770 4.340 -0.000 0.000 0.295 63 Q C -0.549 175.428 176.000 -0.038 0.000 0.944 63 Q CA -0.460 55.328 55.803 -0.026 0.000 0.766 63 Q CB 1.723 30.452 28.738 -0.015 0.000 1.471 63 Q HN 0.656 nan 8.270 nan 0.000 0.416 64 S N -0.500 115.179 115.700 -0.035 0.000 2.677 64 S HA 0.291 4.761 4.470 -0.000 0.000 0.246 64 S C -0.194 174.367 174.600 -0.065 0.000 1.005 64 S CA -0.021 58.152 58.200 -0.045 0.000 1.062 64 S CB -0.048 63.135 63.200 -0.029 0.000 0.778 64 S HN 0.508 nan 8.310 nan 0.000 0.461 65 S N 0.668 116.323 115.700 -0.075 0.000 2.575 65 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 65 S C 0.554 175.064 174.600 -0.150 0.000 1.139 65 S CA -0.811 57.327 58.200 -0.103 0.000 0.954 65 S CB 0.682 63.850 63.200 -0.053 0.000 1.054 65 S HN 0.130 nan 8.310 nan 0.000 0.483 66 L N 3.869 124.896 121.223 -0.326 0.000 1.961 66 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 66 L C 2.202 178.946 176.870 -0.211 0.000 1.075 66 L CA 2.410 56.893 54.840 -0.594 0.000 0.749 66 L CB -2.024 38.989 42.059 -1.743 0.000 0.890 66 L HN 0.852 nan 8.230 nan 0.000 0.433 67 D N 0.310 120.658 120.400 -0.087 0.000 2.190 67 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 67 D C 1.969 178.345 176.300 0.127 0.000 0.992 67 D CA 1.261 55.384 54.000 0.204 0.000 0.854 67 D CB -0.462 40.484 40.800 0.244 0.000 0.936 67 D HN 0.281 nan 8.370 nan 0.000 0.462 68 A N 0.264 123.118 122.820 0.057 0.000 2.084 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 68 A C 2.072 179.700 177.584 0.074 0.000 1.161 68 A CA 2.074 54.142 52.037 0.052 0.000 0.653 68 A CB -0.528 18.485 19.000 0.022 0.000 0.802 68 A HN 0.480 nan 8.150 nan 0.000 0.457 69 V N -3.542 116.442 119.914 0.117 0.000 3.337 69 V HA 0.146 4.265 4.120 -0.000 0.000 0.307 69 V C 1.379 177.584 176.094 0.185 0.000 1.505 69 V CA 0.467 62.859 62.300 0.153 0.000 1.072 69 V CB -0.574 31.368 31.823 0.199 0.000 0.929 69 V HN 0.613 nan 8.190 nan 0.000 0.455 70 K N 0.485 121.006 120.400 0.203 0.000 2.448 70 K HA -0.234 4.085 4.320 -0.000 0.000 0.200 70 K C 0.999 177.505 176.600 -0.157 0.000 1.045 70 K CA 2.246 58.631 56.287 0.163 0.000 0.933 70 K CB -0.279 32.455 32.500 0.389 0.000 0.755 70 K HN 0.518 nan 8.250 nan 0.000 0.481 71 D N 0.340 120.684 120.400 -0.093 0.000 2.431 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 71 D C 0.005 176.242 176.300 -0.105 0.000 1.130 71 D CA 0.050 53.972 54.000 -0.130 0.000 0.834 71 D CB 0.476 41.247 40.800 -0.047 0.000 0.985 71 D HN 0.217 nan 8.370 nan 0.000 0.504 72 D N 0.055 120.422 120.400 -0.055 0.000 2.339 72 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 72 D C 0.434 176.841 176.300 0.179 0.000 1.050 72 D CA 0.276 54.322 54.000 0.077 0.000 0.856 72 D CB 0.296 41.189 40.800 0.155 0.000 0.922 72 D HN 0.306 nan 8.370 nan 0.000 0.518 73 F N -2.097 117.894 119.950 0.068 0.000 2.745 73 F HA 0.500 5.026 4.527 -0.000 0.000 0.316 73 F C -0.097 175.752 175.800 0.082 0.000 1.155 73 F CA -0.957 57.082 58.000 0.065 0.000 0.937 73 F CB 0.967 40.006 39.000 0.066 0.000 1.361 73 F HN -0.414 nan 8.300 nan 0.000 0.472 74 D N 0.030 120.661 120.400 0.385 0.000 2.626 74 D HA 0.203 4.843 4.640 -0.000 0.000 0.274 74 D C -0.248 176.302 176.300 0.417 0.000 1.045 74 D CA 0.857 55.010 54.000 0.254 0.000 0.925 74 D CB 1.329 42.222 40.800 0.155 0.000 1.260 74 D HN 0.218 nan 8.370 nan 0.000 0.490 75 V N 1.879 122.043 119.914 0.417 0.000 2.495 75 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 75 V C -0.919 175.304 176.094 0.217 0.000 1.031 75 V CA -0.922 61.574 62.300 0.327 0.000 0.871 75 V CB 2.156 34.106 31.823 0.211 0.000 0.988 75 V HN -0.043 nan 8.190 nan 0.000 0.432 76 F N 5.543 125.531 119.950 0.064 0.000 2.405 76 F HA 0.607 5.134 4.527 0.000 0.000 0.355 76 F C -0.035 175.755 175.800 -0.016 0.000 1.121 76 F CA -0.636 57.282 58.000 -0.137 0.000 1.112 76 F CB 0.786 39.730 39.000 -0.094 0.000 1.126 76 F HN 0.341 nan 8.300 nan 0.000 0.481 77 I N 5.980 126.368 120.570 -0.302 0.000 2.307 77 I HA 0.173 4.342 4.170 -0.000 0.000 0.289 77 I C -0.761 175.365 176.117 0.015 0.000 1.021 77 I CA -0.394 60.873 61.300 -0.055 0.000 1.224 77 I CB 0.794 38.694 38.000 -0.168 0.000 1.376 77 I HN 0.446 nan 8.210 nan 0.000 0.470 78 D N 6.721 127.354 120.400 0.388 0.000 2.344 78 D HA 0.350 4.990 4.640 -0.000 0.000 0.239 78 D C -0.994 175.609 176.300 0.505 0.000 1.064 78 D CA -0.201 54.080 54.000 0.468 0.000 0.829 78 D CB 1.119 42.242 40.800 0.538 0.000 1.129 78 D HN 0.179 nan 8.370 nan 0.000 0.506 79 F N 2.267 122.260 119.950 0.071 0.000 2.566 79 F HA 0.150 4.677 4.527 0.000 0.000 0.352 79 F C 1.050 176.870 175.800 0.032 0.000 1.534 79 F CA -0.467 57.557 58.000 0.041 0.000 1.097 79 F CB 0.606 39.605 39.000 -0.002 0.000 1.488 79 F HN 0.217 nan 8.300 nan 0.000 0.562 80 T N -2.180 112.465 114.554 0.152 0.000 1.938 80 T HA 0.623 4.973 4.350 -0.000 0.000 0.190 80 T C 0.367 175.064 174.700 -0.005 0.000 0.738 80 T CA -0.498 61.656 62.100 0.090 0.000 1.390 80 T CB 1.095 70.039 68.868 0.126 0.000 3.294 80 T HN -0.098 nan 8.240 nan 0.000 0.416 81 R N 1.620 122.096 120.500 -0.041 0.000 2.807 81 R HA 0.478 4.818 4.340 -0.000 0.000 0.276 81 R C -2.025 174.184 176.300 -0.152 0.000 0.979 81 R CA -2.847 53.181 56.100 -0.120 0.000 0.928 81 R CB 1.082 31.331 30.300 -0.084 0.000 1.191 81 R HN 0.355 nan 8.270 nan 0.000 0.471 82 P HA -0.269 nan 4.420 nan 0.000 0.214 82 P C 0.377 177.691 177.300 0.023 0.000 1.172 82 P CA 1.768 64.765 63.100 -0.171 0.000 0.925 82 P CB 0.373 31.892 31.700 -0.302 0.000 0.793 83 E N 0.166 120.345 120.200 -0.034 0.000 2.055 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.209 83 E C 2.524 179.058 176.600 -0.109 0.000 1.036 83 E CA 1.942 58.316 56.400 -0.042 0.000 0.849 83 E CB -1.891 27.785 29.700 -0.040 0.000 0.767 83 E HN 0.366 nan 8.360 nan 0.000 0.461 84 G N 0.332 109.052 108.800 -0.133 0.000 2.628 84 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 84 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 84 G C 1.719 176.199 174.900 -0.701 0.000 1.240 84 G CA 2.085 47.028 45.100 -0.263 0.000 0.792 84 G HN 0.341 nan 8.290 nan 0.000 0.593 85 T N 1.575 115.875 114.554 -0.425 0.000 2.714 85 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 85 T C 2.364 176.870 174.700 -0.323 0.000 1.036 85 T CA 1.326 63.226 62.100 -0.333 0.000 1.148 85 T CB -0.311 68.587 68.868 0.051 0.000 0.856 85 T HN 0.194 nan 8.240 nan 0.000 0.462 86 L N 0.978 122.083 121.223 -0.197 0.000 1.971 86 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 86 L C 2.619 179.392 176.870 -0.161 0.000 1.072 86 L CA 1.592 56.343 54.840 -0.150 0.000 0.758 86 L CB -0.792 41.218 42.059 -0.081 0.000 0.889 86 L HN 0.266 nan 8.230 nan 0.000 0.433 87 N N -0.316 118.277 118.700 -0.177 0.000 2.036 87 N HA -0.216 4.524 4.740 -0.000 0.000 0.195 87 N C 1.622 177.154 175.510 0.037 0.000 1.037 87 N CA 1.687 54.712 53.050 -0.042 0.000 0.855 87 N CB -1.003 37.500 38.487 0.027 0.000 1.033 87 N HN 0.547 nan 8.380 nan 0.000 0.423 88 H N 0.385 119.357 119.070 -0.164 0.000 2.539 88 H HA -0.027 4.529 4.556 -0.000 0.000 0.292 88 H C 1.701 176.862 175.328 -0.278 0.000 1.069 88 H CA 0.170 56.017 56.048 -0.334 0.000 1.244 88 H CB -0.069 29.335 29.762 -0.596 0.000 1.365 88 H HN 0.174 nan 8.280 nan 0.000 0.575 89 L N 0.510 121.683 121.223 -0.084 0.000 1.960 89 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 89 L C 2.993 179.843 176.870 -0.034 0.000 1.090 89 L CA 0.800 55.584 54.840 -0.092 0.000 0.759 89 L CB -0.866 41.119 42.059 -0.123 0.000 0.892 89 L HN 0.280 nan 8.230 nan 0.000 0.436 90 A N 0.083 122.896 122.820 -0.012 0.000 1.940 90 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 90 A C 2.225 179.837 177.584 0.048 0.000 1.190 90 A CA 2.296 54.343 52.037 0.017 0.000 0.647 90 A CB -1.136 17.883 19.000 0.032 0.000 0.821 90 A HN 0.467 nan 8.150 nan 0.000 0.457 91 F N 0.029 119.932 119.950 -0.078 0.000 2.051 91 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 91 F C 2.269 177.961 175.800 -0.180 0.000 1.122 91 F CA 1.903 59.785 58.000 -0.197 0.000 1.201 91 F CB -0.698 38.141 39.000 -0.269 0.000 0.978 91 F HN 0.227 nan 8.300 nan 0.000 0.472 92 C N 1.891 121.189 119.300 -0.003 0.000 2.514 92 C HA 0.039 4.499 4.460 -0.000 0.000 0.289 92 C C 2.475 177.448 174.990 -0.028 0.000 1.458 92 C CA 0.779 59.787 59.018 -0.017 0.000 1.669 92 C CB -2.399 25.331 27.740 -0.018 0.000 1.613 92 C HN 0.559 nan 8.230 nan 0.000 0.594 93 R N -0.932 119.538 120.500 -0.050 0.000 2.196 93 R HA 0.052 4.392 4.340 -0.000 0.000 0.186 93 R C 2.085 178.377 176.300 -0.012 0.000 1.163 93 R CA 0.048 56.136 56.100 -0.021 0.000 1.146 93 R CB -0.393 29.894 30.300 -0.022 0.000 1.113 93 R HN 0.388 nan 8.270 nan 0.000 0.513 94 Q N 0.219 120.031 119.800 0.020 0.000 2.029 94 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 94 Q C 0.797 176.784 176.000 -0.022 0.000 0.999 94 Q CA 2.091 57.910 55.803 0.028 0.000 0.857 94 Q CB -0.316 28.494 28.738 0.120 0.000 0.926 94 Q HN 0.502 nan 8.270 nan 0.000 0.415 95 H N -0.551 118.330 119.070 -0.315 0.000 2.787 95 H HA 0.245 4.801 4.556 -0.000 0.000 0.302 95 H C 0.608 175.806 175.328 -0.218 0.000 1.098 95 H CA 0.326 56.173 56.048 -0.335 0.000 1.192 95 H CB -0.870 28.519 29.762 -0.621 0.000 1.316 95 H HN 0.446 nan 8.280 nan 0.000 0.590 96 G N 1.418 110.201 108.800 -0.029 0.000 2.424 96 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.290 96 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.290 96 G C -0.091 174.821 174.900 0.019 0.000 0.912 96 G CA 0.130 45.224 45.100 -0.011 0.000 1.142 96 G HN 0.202 nan 8.290 nan 0.000 0.501 97 K N 0.349 120.774 120.400 0.043 0.000 2.213 97 K HA 0.502 4.822 4.320 -0.000 0.000 0.270 97 K C 0.857 177.564 176.600 0.178 0.000 1.002 97 K CA -0.095 56.279 56.287 0.144 0.000 0.868 97 K CB 1.635 34.302 32.500 0.278 0.000 1.093 97 K HN 0.310 nan 8.250 nan 0.000 0.454 98 G N 2.788 111.710 108.800 0.203 0.000 2.365 98 G HA2 0.232 4.192 3.960 -0.000 0.000 0.249 98 G HA3 0.232 4.192 3.960 -0.000 0.000 0.249 98 G C -0.229 174.826 174.900 0.258 0.000 1.288 98 G CA -0.197 45.027 45.100 0.207 0.000 0.887 98 G HN 0.497 nan 8.290 nan 0.000 0.524 99 M N 1.875 121.614 119.600 0.232 0.000 2.724 99 M HA 0.621 5.101 4.480 -0.000 0.000 0.310 99 M C -1.019 175.447 176.300 0.276 0.000 1.217 99 M CA -0.794 54.665 55.300 0.264 0.000 0.894 99 M CB 2.649 35.358 32.600 0.181 0.000 1.719 99 M HN 0.218 nan 8.290 nan 0.000 0.479 100 V N 4.008 124.103 119.914 0.302 0.000 2.498 100 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 100 V C -0.881 175.422 176.094 0.348 0.000 1.015 100 V CA -0.506 61.999 62.300 0.342 0.000 0.867 100 V CB 1.422 33.414 31.823 0.281 0.000 1.025 100 V HN 0.653 nan 8.190 nan 0.000 0.441 101 I N 3.335 124.120 120.570 0.357 0.000 2.336 101 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 101 I C 1.177 177.527 176.117 0.388 0.000 0.991 101 I CA -0.123 61.335 61.300 0.263 0.000 1.227 101 I CB 1.673 39.673 38.000 0.001 0.000 1.366 101 I HN 0.653 nan 8.210 nan 0.000 0.466 102 G N 3.660 112.300 108.800 -0.267 0.000 3.274 102 G HA2 0.078 4.038 3.960 -0.000 0.000 0.250 102 G HA3 0.078 4.038 3.960 -0.000 0.000 0.250 102 G C 0.462 174.992 174.900 -0.617 0.000 1.024 102 G CA 0.034 44.723 45.100 -0.684 0.000 0.840 102 G HN 0.517 nan 8.290 nan 0.000 0.522 103 T N 1.925 116.301 114.554 -0.296 0.000 2.926 103 T HA 0.452 4.802 4.350 -0.000 0.000 0.307 103 T C 0.624 175.221 174.700 -0.170 0.000 1.059 103 T CA 0.549 62.518 62.100 -0.219 0.000 1.122 103 T CB 1.237 70.016 68.868 -0.149 0.000 0.972 103 T HN 0.346 nan 8.240 nan 0.000 0.545 104 T N -1.496 112.869 114.554 -0.314 0.000 2.916 104 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 104 T C 0.777 175.212 174.700 -0.441 0.000 1.064 104 T CA -0.224 61.699 62.100 -0.295 0.000 1.011 104 T CB 1.760 70.504 68.868 -0.207 0.000 1.152 104 T HN 1.032 nan 8.240 nan 0.000 0.510 105 G N 0.225 108.837 108.800 -0.312 0.000 2.131 105 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.201 105 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.201 105 G C -0.285 174.479 174.900 -0.227 0.000 1.000 105 G CA -0.686 44.254 45.100 -0.267 0.000 0.680 105 G HN 0.674 nan 8.290 nan 0.000 0.514 106 F N 2.382 122.337 119.950 0.009 0.000 2.495 106 F HA 0.415 4.942 4.527 -0.000 0.000 0.365 106 F C 1.163 176.962 175.800 -0.003 0.000 1.090 106 F CA -0.421 57.589 58.000 0.017 0.000 1.235 106 F CB 0.547 39.602 39.000 0.091 0.000 1.119 106 F HN 0.359 nan 8.300 nan 0.000 0.562 107 D N 1.583 122.095 120.400 0.187 0.000 2.362 107 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 107 D C 1.125 177.484 176.300 0.098 0.000 1.132 107 D CA -0.468 53.587 54.000 0.092 0.000 0.907 107 D CB 0.552 41.384 40.800 0.053 0.000 1.195 107 D HN 0.549 nan 8.370 nan 0.000 0.429 108 E N 1.528 121.765 120.200 0.062 0.000 2.253 108 E HA -0.367 3.983 4.350 -0.000 0.000 0.202 108 E C 1.617 178.234 176.600 0.029 0.000 1.014 108 E CA 1.867 58.296 56.400 0.049 0.000 0.823 108 E CB -0.930 28.792 29.700 0.036 0.000 0.736 108 E HN 0.571 nan 8.360 nan 0.000 0.478 109 A N 1.525 124.359 122.820 0.023 0.000 1.854 109 A HA 0.126 4.445 4.320 -0.000 0.000 0.214 109 A C 2.638 180.206 177.584 -0.026 0.000 1.192 109 A CA 1.731 53.768 52.037 0.000 0.000 0.611 109 A CB -1.293 17.709 19.000 0.002 0.000 0.832 109 A HN 0.421 nan 8.150 nan 0.000 0.442 110 G N 0.147 108.939 108.800 -0.013 0.000 2.476 110 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 110 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 110 G C 1.612 176.378 174.900 -0.223 0.000 1.164 110 G CA 1.310 46.349 45.100 -0.101 0.000 0.768 110 G HN 0.590 nan 8.290 nan 0.000 0.560 111 K N -0.246 120.086 120.400 -0.114 0.000 2.160 111 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 111 K C 2.511 179.065 176.600 -0.078 0.000 1.047 111 K CA 1.441 57.685 56.287 -0.072 0.000 0.930 111 K CB -0.098 32.443 32.500 0.067 0.000 0.720 111 K HN 0.250 nan 8.250 nan 0.000 0.450 112 Q N 0.841 120.601 119.800 -0.066 0.000 2.083 112 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 112 Q C 1.978 177.924 176.000 -0.090 0.000 0.969 112 Q CA 1.844 57.612 55.803 -0.058 0.000 0.838 112 Q CB -0.410 28.306 28.738 -0.037 0.000 0.900 112 Q HN 0.278 nan 8.270 nan 0.000 0.436 113 A N 0.253 123.001 122.820 -0.119 0.000 1.873 113 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 113 A C 2.072 179.553 177.584 -0.172 0.000 1.193 113 A CA 1.854 53.810 52.037 -0.135 0.000 0.629 113 A CB -0.895 18.015 19.000 -0.150 0.000 0.826 113 A HN 0.415 nan 8.150 nan 0.000 0.447 114 I N -0.639 119.776 120.570 -0.259 0.000 2.163 114 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 114 I C 2.515 178.531 176.117 -0.169 0.000 1.085 114 I CA 1.936 63.063 61.300 -0.288 0.000 1.347 114 I CB -0.467 37.262 38.000 -0.451 0.000 1.044 114 I HN 0.347 nan 8.210 nan 0.000 0.408 115 R N 0.554 120.982 120.500 -0.120 0.000 2.103 115 R HA -0.214 4.125 4.340 -0.000 0.000 0.242 115 R C 1.904 178.155 176.300 -0.082 0.000 1.142 115 R CA 1.971 58.023 56.100 -0.079 0.000 0.960 115 R CB -0.246 30.024 30.300 -0.050 0.000 0.858 115 R HN 0.345 nan 8.270 nan 0.000 0.439 116 D N -0.109 120.242 120.400 -0.082 0.000 2.075 116 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 116 D C 1.804 178.061 176.300 -0.072 0.000 0.985 116 D CA 1.714 55.674 54.000 -0.067 0.000 0.834 116 D CB -0.661 40.103 40.800 -0.061 0.000 0.987 116 D HN 0.339 nan 8.370 nan 0.000 0.452 117 A N 1.161 123.930 122.820 -0.085 0.000 2.009 117 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 117 A C 2.229 179.768 177.584 -0.076 0.000 1.175 117 A CA 2.599 54.589 52.037 -0.079 0.000 0.651 117 A CB -0.882 18.060 19.000 -0.097 0.000 0.815 117 A HN 0.270 nan 8.150 nan 0.000 0.459 118 A N -0.573 122.186 122.820 -0.102 0.000 2.178 118 A HA 0.195 4.514 4.320 -0.000 0.000 0.218 118 A C 2.326 179.861 177.584 -0.082 0.000 1.157 118 A CA 1.729 53.691 52.037 -0.125 0.000 0.689 118 A CB -0.840 18.040 19.000 -0.200 0.000 0.787 118 A HN 1.182 nan 8.150 nan 0.000 0.465 119 A N 0.774 123.560 122.820 -0.057 0.000 1.948 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 119 A C 1.561 179.137 177.584 -0.015 0.000 1.177 119 A CA 2.135 54.153 52.037 -0.032 0.000 0.636 119 A CB -0.430 18.553 19.000 -0.029 0.000 0.815 119 A HN 0.698 nan 8.150 nan 0.000 0.449 120 D N -1.874 118.517 120.400 -0.015 0.000 2.457 120 D HA 0.254 4.894 4.640 -0.000 0.000 0.254 120 D C 0.593 176.900 176.300 0.011 0.000 1.097 120 D CA 0.168 54.167 54.000 -0.001 0.000 0.870 120 D CB -0.206 40.589 40.800 -0.008 0.000 1.253 120 D HN 0.599 nan 8.370 nan 0.000 0.500 121 I N -1.461 119.113 120.570 0.007 0.000 2.863 121 I HA 0.796 4.966 4.170 -0.000 0.000 0.311 121 I C -0.681 175.461 176.117 0.040 0.000 1.026 121 I CA -1.825 59.493 61.300 0.030 0.000 1.077 121 I CB 1.939 39.954 38.000 0.026 0.000 1.262 121 I HN -0.106 nan 8.210 nan 0.000 0.461 122 A N 5.352 128.235 122.820 0.104 0.000 2.260 122 A HA 0.821 5.141 4.320 -0.000 0.000 0.314 122 A C -0.499 177.190 177.584 0.175 0.000 1.257 122 A CA -0.533 51.611 52.037 0.180 0.000 0.871 122 A CB 0.176 19.375 19.000 0.331 0.000 1.166 122 A HN 0.671 nan 8.150 nan 0.000 0.522 123 I N 2.026 122.643 120.570 0.079 0.000 2.646 123 I HA 0.432 4.602 4.170 -0.000 0.000 0.299 123 I C -0.763 175.511 176.117 0.262 0.000 1.036 123 I CA -1.023 60.354 61.300 0.127 0.000 1.074 123 I CB 2.291 40.289 38.000 -0.003 0.000 1.258 123 I HN 0.249 nan 8.210 nan 0.000 0.430 124 V N 5.850 125.989 119.914 0.376 0.000 2.305 124 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 124 V C -0.951 175.441 176.094 0.497 0.000 1.020 124 V CA -0.421 62.160 62.300 0.468 0.000 0.811 124 V CB 1.196 33.334 31.823 0.524 0.000 1.031 124 V HN 0.390 nan 8.190 nan 0.000 0.439 125 F N 5.289 125.336 119.950 0.161 0.000 2.388 125 F HA 0.851 5.378 4.527 -0.000 0.000 0.358 125 F C 0.142 175.946 175.800 0.006 0.000 1.122 125 F CA -1.413 56.651 58.000 0.106 0.000 1.056 125 F CB 1.163 40.174 39.000 0.018 0.000 1.155 125 F HN 0.493 nan 8.300 nan 0.000 0.461 126 A N 3.817 126.629 122.820 -0.012 0.000 2.498 126 A HA 0.766 5.085 4.320 -0.000 0.000 0.298 126 A C -0.209 177.134 177.584 -0.402 0.000 1.075 126 A CA -0.105 51.654 52.037 -0.462 0.000 0.714 126 A CB 1.269 19.723 19.000 -0.911 0.000 1.299 126 A HN 1.009 nan 8.150 nan 0.000 0.407 127 A N 0.557 123.129 122.820 -0.414 0.000 2.195 127 A HA 0.399 4.719 4.320 -0.000 0.000 0.210 127 A C 0.545 177.981 177.584 -0.247 0.000 1.165 127 A CA 1.028 52.892 52.037 -0.289 0.000 0.806 127 A CB -0.349 18.486 19.000 -0.276 0.000 0.847 127 A HN 0.851 nan 8.150 nan 0.000 0.482 128 N N -2.199 116.318 118.700 -0.305 0.000 2.406 128 N HA 0.474 5.214 4.740 -0.000 0.000 0.283 128 N C -1.105 174.274 175.510 -0.217 0.000 1.074 128 N CA -0.474 52.449 53.050 -0.212 0.000 0.916 128 N CB 0.909 39.267 38.487 -0.214 0.000 1.639 128 N HN -0.041 nan 8.380 nan 0.000 0.485 129 F N 1.286 121.319 119.950 0.138 0.000 2.750 129 F HA 0.292 4.819 4.527 -0.000 0.000 0.297 129 F C 0.758 176.732 175.800 0.290 0.000 1.138 129 F CA -0.322 57.824 58.000 0.243 0.000 1.346 129 F CB 0.178 39.389 39.000 0.352 0.000 0.965 129 F HN 0.342 nan 8.300 nan 0.000 0.514 130 S N -1.809 114.104 115.700 0.355 0.000 2.681 130 S HA 0.497 4.967 4.470 -0.000 0.000 0.299 130 S C 0.872 175.537 174.600 0.107 0.000 1.113 130 S CA -0.698 57.655 58.200 0.254 0.000 1.013 130 S CB 1.848 65.212 63.200 0.274 0.000 1.076 130 S HN -0.084 nan 8.310 nan 0.000 0.534 131 V N 2.156 122.128 119.914 0.097 0.000 2.239 131 V HA 0.035 4.155 4.120 -0.000 0.000 0.242 131 V C 2.823 178.951 176.094 0.058 0.000 1.038 131 V CA 2.363 64.697 62.300 0.057 0.000 1.002 131 V CB -1.809 30.048 31.823 0.056 0.000 0.641 131 V HN 1.093 nan 8.190 nan 0.000 0.449 132 G N 0.312 109.192 108.800 0.134 0.000 2.681 132 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 132 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 132 G C 1.683 176.632 174.900 0.081 0.000 1.210 132 G CA 1.803 47.035 45.100 0.219 0.000 0.783 132 G HN 0.351 nan 8.290 nan 0.000 0.609 133 V N 1.431 121.231 119.914 -0.189 0.000 2.380 133 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 133 V C 2.663 178.681 176.094 -0.125 0.000 1.063 133 V CA 2.054 64.194 62.300 -0.266 0.000 1.055 133 V CB -0.508 31.068 31.823 -0.411 0.000 0.657 133 V HN 0.432 nan 8.190 nan 0.000 0.455 134 N N 0.116 118.761 118.700 -0.091 0.000 2.106 134 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 134 N C 1.866 177.350 175.510 -0.043 0.000 1.029 134 N CA 1.646 54.648 53.050 -0.080 0.000 0.848 134 N CB -0.233 38.200 38.487 -0.090 0.000 1.007 134 N HN 0.381 nan 8.380 nan 0.000 0.423 135 V N 2.583 122.489 119.914 -0.014 0.000 2.252 135 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 135 V C 2.580 178.682 176.094 0.013 0.000 1.056 135 V CA 1.799 64.103 62.300 0.007 0.000 1.022 135 V CB -0.621 31.219 31.823 0.030 0.000 0.641 135 V HN 0.340 nan 8.190 nan 0.000 0.445 136 M N -0.533 119.080 119.600 0.022 0.000 2.088 136 M HA -0.258 4.222 4.480 -0.000 0.000 0.256 136 M C 2.156 178.464 176.300 0.014 0.000 1.071 136 M CA 2.175 57.494 55.300 0.031 0.000 1.097 136 M CB -0.359 32.265 32.600 0.039 0.000 1.315 136 M HN 0.313 nan 8.290 nan 0.000 0.406 137 L N 0.699 121.911 121.223 -0.019 0.000 2.089 137 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 137 L C 2.302 179.172 176.870 -0.001 0.000 1.079 137 L CA 1.947 56.771 54.840 -0.026 0.000 0.758 137 L CB -0.998 41.025 42.059 -0.059 0.000 0.891 137 L HN 0.335 nan 8.230 nan 0.000 0.433 138 K N -0.856 119.545 120.400 0.002 0.000 2.005 138 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 138 K C 2.051 178.666 176.600 0.024 0.000 1.044 138 K CA 1.127 57.421 56.287 0.011 0.000 0.942 138 K CB -0.456 32.047 32.500 0.005 0.000 0.727 138 K HN 0.223 nan 8.250 nan 0.000 0.439 139 L N 0.589 121.830 121.223 0.030 0.000 2.089 139 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 139 L C 2.133 179.041 176.870 0.063 0.000 1.079 139 L CA 0.861 55.725 54.840 0.040 0.000 0.758 139 L CB -0.635 41.453 42.059 0.050 0.000 0.891 139 L HN 0.164 nan 8.230 nan 0.000 0.433 140 L N -0.114 121.160 121.223 0.083 0.000 1.990 140 L HA -0.248 4.091 4.340 -0.000 0.000 0.213 140 L C 2.537 179.476 176.870 0.115 0.000 1.072 140 L CA 1.791 56.718 54.840 0.145 0.000 0.755 140 L CB -0.750 41.373 42.059 0.107 0.000 0.889 140 L HN 0.249 nan 8.230 nan 0.000 0.432 141 E N -0.848 119.389 120.200 0.062 0.000 2.070 141 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 141 E C 2.143 178.748 176.600 0.008 0.000 1.004 141 E CA 1.231 57.655 56.400 0.040 0.000 0.805 141 E CB -0.115 29.604 29.700 0.031 0.000 0.744 141 E HN 0.339 nan 8.360 nan 0.000 0.451 142 K N 0.671 121.072 120.400 0.001 0.000 1.987 142 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 142 K C 2.223 178.769 176.600 -0.090 0.000 1.051 142 K CA 1.422 57.691 56.287 -0.029 0.000 0.942 142 K CB -0.875 31.615 32.500 -0.017 0.000 0.722 142 K HN 0.151 nan 8.250 nan 0.000 0.444 143 A N 1.668 124.419 122.820 -0.116 0.000 1.849 143 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 143 A C 2.507 179.770 177.584 -0.536 0.000 1.202 143 A CA 3.071 54.898 52.037 -0.350 0.000 0.629 143 A CB -1.142 17.625 19.000 -0.387 0.000 0.834 143 A HN 0.385 nan 8.150 nan 0.000 0.447 144 A N -0.414 122.179 122.820 -0.377 0.000 1.971 144 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 144 A C 2.033 179.508 177.584 -0.182 0.000 1.182 144 A CA 2.864 54.769 52.037 -0.219 0.000 0.649 144 A CB -0.559 18.491 19.000 0.083 0.000 0.818 144 A HN 0.576 nan 8.150 nan 0.000 0.458 145 K N -0.396 119.926 120.400 -0.129 0.000 1.987 145 K HA -0.134 4.186 4.320 -0.000 0.000 0.216 145 K C 1.751 178.289 176.600 -0.104 0.000 1.051 145 K CA 2.281 58.519 56.287 -0.083 0.000 0.942 145 K CB -0.793 31.673 32.500 -0.057 0.000 0.722 145 K HN 0.188 nan 8.250 nan 0.000 0.444 146 V N 0.299 120.127 119.914 -0.143 0.000 2.255 146 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 146 V C 2.179 178.167 176.094 -0.177 0.000 1.038 146 V CA 2.210 64.440 62.300 -0.116 0.000 1.008 146 V CB -0.342 31.415 31.823 -0.110 0.000 0.645 146 V HN 0.389 nan 8.190 nan 0.000 0.449 147 M N -0.236 119.122 119.600 -0.403 0.000 2.428 147 M HA 0.222 4.702 4.480 -0.000 0.000 0.239 147 M C 1.974 177.858 176.300 -0.693 0.000 1.121 147 M CA 0.659 55.536 55.300 -0.706 0.000 1.019 147 M CB -0.031 32.135 32.600 -0.723 0.000 1.485 147 M HN 0.399 nan 8.290 nan 0.000 0.484 148 G N 1.254 109.798 108.800 -0.427 0.000 2.491 148 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 148 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 148 G C 1.118 175.928 174.900 -0.150 0.000 1.180 148 G CA 1.145 46.118 45.100 -0.212 0.000 0.774 148 G HN 0.329 nan 8.290 nan 0.000 0.562 149 D N 0.118 120.458 120.400 -0.100 0.000 2.133 149 D HA -0.170 4.470 4.640 -0.000 0.000 0.192 149 D C 2.204 178.552 176.300 0.079 0.000 1.001 149 D CA 1.843 55.854 54.000 0.018 0.000 0.844 149 D CB -0.281 40.576 40.800 0.096 0.000 0.944 149 D HN 0.672 nan 8.370 nan 0.000 0.447 150 Y N 0.134 120.429 120.300 -0.009 0.000 2.497 150 Y HA 0.235 4.785 4.550 -0.000 0.000 0.265 150 Y C 1.189 177.094 175.900 0.009 0.000 1.111 150 Y CA -0.134 57.964 58.100 -0.003 0.000 1.288 150 Y CB -0.605 37.848 38.460 -0.011 0.000 1.082 150 Y HN -0.228 nan 8.280 nan 0.000 0.536 151 T N -0.975 113.457 114.554 -0.203 0.000 2.847 151 T HA 0.247 4.597 4.350 -0.000 0.000 0.279 151 T C -0.498 174.202 174.700 -0.001 0.000 0.984 151 T CA -0.816 61.237 62.100 -0.078 0.000 0.988 151 T CB 1.513 70.290 68.868 -0.152 0.000 1.040 151 T HN 0.095 nan 8.240 nan 0.000 0.528 152 D N 0.700 121.108 120.400 0.013 0.000 2.198 152 D HA 0.443 5.083 4.640 -0.000 0.000 0.245 152 D C -0.357 175.917 176.300 -0.043 0.000 1.079 152 D CA -0.184 53.805 54.000 -0.018 0.000 0.854 152 D CB 1.433 42.217 40.800 -0.026 0.000 1.148 152 D HN 0.485 nan 8.370 nan 0.000 0.456 153 I N 2.429 122.941 120.570 -0.098 0.000 2.378 153 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 153 I C 0.221 176.168 176.117 -0.282 0.000 0.992 153 I CA -0.497 60.675 61.300 -0.213 0.000 1.154 153 I CB 1.388 39.267 38.000 -0.201 0.000 1.315 153 I HN 0.017 nan 8.210 nan 0.000 0.448 154 E N 6.997 127.002 120.200 -0.325 0.000 2.340 154 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 154 E C -1.079 175.317 176.600 -0.340 0.000 0.891 154 E CA -0.685 55.520 56.400 -0.324 0.000 0.757 154 E CB 3.450 33.024 29.700 -0.211 0.000 1.231 154 E HN 0.417 nan 8.360 nan 0.000 0.439 155 I N 2.800 123.151 120.570 -0.364 0.000 2.466 155 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 155 I C -0.539 175.564 176.117 -0.022 0.000 1.026 155 I CA -0.655 60.526 61.300 -0.199 0.000 1.078 155 I CB 1.454 39.338 38.000 -0.192 0.000 1.249 155 I HN 0.290 nan 8.210 nan 0.000 0.429 156 I N 5.935 126.513 120.570 0.013 0.000 2.465 156 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 156 I C -0.690 175.445 176.117 0.030 0.000 1.014 156 I CA -0.496 60.824 61.300 0.033 0.000 1.093 156 I CB 1.986 39.976 38.000 -0.016 0.000 1.267 156 I HN 0.568 nan 8.210 nan 0.000 0.431 157 E N 5.150 125.352 120.200 0.004 0.000 2.367 157 E HA 0.915 5.265 4.350 -0.000 0.000 0.273 157 E C -1.500 174.975 176.600 -0.208 0.000 0.903 157 E CA -1.025 55.268 56.400 -0.180 0.000 0.764 157 E CB 2.230 31.860 29.700 -0.117 0.000 1.252 157 E HN 0.658 nan 8.360 nan 0.000 0.446 158 A N 1.921 124.493 122.820 -0.414 0.000 2.455 158 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 158 A C -1.553 175.718 177.584 -0.521 0.000 1.040 158 A CA -0.633 51.223 52.037 -0.301 0.000 0.697 158 A CB 0.935 19.817 19.000 -0.198 0.000 1.265 158 A HN 0.734 nan 8.150 nan 0.000 0.407 159 H N -0.139 118.820 119.070 -0.185 0.000 2.980 159 H HA 0.517 5.073 4.556 -0.000 0.000 0.367 159 H C -0.217 174.941 175.328 -0.283 0.000 1.206 159 H CA -0.431 55.463 56.048 -0.257 0.000 1.126 159 H CB 1.111 30.646 29.762 -0.379 0.000 1.838 159 H HN 1.010 nan 8.280 nan 0.000 0.552 160 H N -0.455 118.701 119.070 0.144 0.000 3.095 160 H HA -0.092 4.464 4.556 -0.000 0.000 0.351 160 H C 1.433 176.743 175.328 -0.031 0.000 1.123 160 H CA 0.415 56.489 56.048 0.044 0.000 1.368 160 H CB 0.752 30.564 29.762 0.083 0.000 1.293 160 H HN 0.800 nan 8.280 nan 0.000 0.606 161 R N 0.558 121.051 120.500 -0.011 0.000 2.170 161 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 161 R C 0.828 177.060 176.300 -0.112 0.000 1.145 161 R CA 2.121 58.133 56.100 -0.146 0.000 0.984 161 R CB -0.713 29.426 30.300 -0.270 0.000 0.869 161 R HN 0.848 nan 8.270 nan 0.000 0.455 162 H N 0.191 119.452 119.070 0.318 0.000 2.529 162 H HA 0.124 4.679 4.556 -0.000 0.000 0.277 162 H C 0.321 175.763 175.328 0.190 0.000 0.999 162 H CA 0.225 56.412 56.048 0.231 0.000 1.256 162 H CB 0.118 29.973 29.762 0.155 0.000 1.402 162 H HN 0.136 nan 8.280 nan 0.000 0.566 163 K N 1.668 122.197 120.400 0.214 0.000 2.527 163 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 163 K C 0.973 177.569 176.600 -0.006 0.000 0.981 163 K CA 0.243 56.544 56.287 0.023 0.000 1.009 163 K CB 0.690 33.030 32.500 -0.268 0.000 0.895 163 K HN 0.186 nan 8.250 nan 0.000 0.493 164 V N -0.530 119.368 119.914 -0.026 0.000 3.528 164 V HA 0.160 4.280 4.120 -0.000 0.000 0.294 164 V C -0.356 175.691 176.094 -0.079 0.000 1.404 164 V CA -0.087 62.189 62.300 -0.039 0.000 1.065 164 V CB -0.053 31.757 31.823 -0.022 0.000 0.904 164 V HN 0.783 nan 8.190 nan 0.000 0.435 165 D N 1.482 121.813 120.400 -0.114 0.000 2.278 165 D HA 0.703 5.343 4.640 -0.000 0.000 0.245 165 D C -0.360 175.850 176.300 -0.150 0.000 1.052 165 D CA -0.144 53.772 54.000 -0.140 0.000 0.834 165 D CB 2.244 42.945 40.800 -0.165 0.000 1.194 165 D HN 0.390 nan 8.370 nan 0.000 0.481 166 A N 2.866 125.591 122.820 -0.157 0.000 2.356 166 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 166 A C -2.604 174.827 177.584 -0.255 0.000 1.075 166 A CA -1.090 50.852 52.037 -0.158 0.000 0.746 166 A CB 1.021 19.954 19.000 -0.112 0.000 1.221 166 A HN 0.493 nan 8.150 nan 0.000 0.443 167 P HA 0.471 nan 4.420 nan 0.000 0.297 167 P C 0.143 177.355 177.300 -0.146 0.000 1.307 167 P CA -0.539 62.456 63.100 -0.175 0.000 0.773 167 P CB 0.490 32.048 31.700 -0.235 0.000 1.265 168 S N -1.215 114.469 115.700 -0.028 0.000 2.558 168 S HA 0.138 4.608 4.470 -0.000 0.000 0.288 168 S C 1.522 176.089 174.600 -0.055 0.000 1.318 168 S CA 0.064 58.255 58.200 -0.014 0.000 1.056 168 S CB 0.119 63.519 63.200 0.333 0.000 0.853 168 S HN 0.645 nan 8.310 nan 0.000 0.505 169 G N 1.835 110.564 108.800 -0.118 0.000 2.448 169 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 169 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 169 G C 1.185 176.006 174.900 -0.131 0.000 1.127 169 G CA 0.994 46.012 45.100 -0.136 0.000 0.766 169 G HN 0.768 nan 8.290 nan 0.000 0.552 170 T N 1.462 115.943 114.554 -0.120 0.000 2.777 170 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 170 T C 2.845 177.447 174.700 -0.163 0.000 1.040 170 T CA 1.254 63.218 62.100 -0.226 0.000 1.141 170 T CB -0.293 68.299 68.868 -0.460 0.000 0.868 170 T HN 0.366 nan 8.240 nan 0.000 0.444 171 A N 1.588 124.411 122.820 0.005 0.000 1.865 171 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 171 A C 2.272 179.926 177.584 0.117 0.000 1.191 171 A CA 1.466 53.598 52.037 0.158 0.000 0.623 171 A CB -1.034 18.116 19.000 0.250 0.000 0.826 171 A HN 0.457 nan 8.150 nan 0.000 0.444 172 L N -0.611 120.592 121.223 -0.033 0.000 2.079 172 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 172 L C 3.043 179.907 176.870 -0.010 0.000 1.081 172 L CA 1.241 56.053 54.840 -0.046 0.000 0.752 172 L CB -0.525 41.458 42.059 -0.127 0.000 0.896 172 L HN 0.436 nan 8.230 nan 0.000 0.433 173 A N -0.497 122.286 122.820 -0.062 0.000 1.933 173 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 173 A C 2.309 179.864 177.584 -0.048 0.000 1.175 173 A CA 1.825 53.813 52.037 -0.081 0.000 0.628 173 A CB -0.466 18.449 19.000 -0.140 0.000 0.814 173 A HN 0.356 nan 8.150 nan 0.000 0.444 174 M N -0.603 118.982 119.600 -0.026 0.000 2.086 174 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 174 M C 2.354 178.664 176.300 0.016 0.000 1.067 174 M CA 1.437 56.731 55.300 -0.009 0.000 1.116 174 M CB -0.674 31.929 32.600 0.005 0.000 1.348 174 M HN 0.485 nan 8.290 nan 0.000 0.407 175 G N -0.032 108.831 108.800 0.104 0.000 2.491 175 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 175 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 175 G C 1.357 176.247 174.900 -0.018 0.000 1.180 175 G CA 1.312 46.486 45.100 0.123 0.000 0.774 175 G HN 0.479 nan 8.290 nan 0.000 0.562 176 E N 0.229 120.395 120.200 -0.057 0.000 2.058 176 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 176 E C 2.965 179.437 176.600 -0.213 0.000 0.997 176 E CA 0.902 57.171 56.400 -0.218 0.000 0.801 176 E CB -0.247 29.387 29.700 -0.110 0.000 0.746 176 E HN 0.385 nan 8.360 nan 0.000 0.450 177 A N 0.959 123.740 122.820 -0.065 0.000 1.884 177 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 177 A C 2.158 179.740 177.584 -0.003 0.000 1.197 177 A CA 1.657 53.690 52.037 -0.007 0.000 0.637 177 A CB -0.792 18.209 19.000 0.002 0.000 0.827 177 A HN 0.227 nan 8.150 nan 0.000 0.450 178 I N -0.599 119.965 120.570 -0.011 0.000 2.090 178 I HA -0.282 3.888 4.170 -0.000 0.000 0.236 178 I C 3.054 179.161 176.117 -0.017 0.000 1.064 178 I CA 1.094 62.408 61.300 0.024 0.000 1.324 178 I CB -0.567 37.448 38.000 0.026 0.000 1.044 178 I HN 0.385 nan 8.210 nan 0.000 0.399 179 A N 0.568 123.331 122.820 -0.096 0.000 1.896 179 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 179 A C 2.149 179.696 177.584 -0.062 0.000 1.206 179 A CA 2.319 54.279 52.037 -0.128 0.000 0.647 179 A CB -1.224 17.623 19.000 -0.254 0.000 0.828 179 A HN 0.512 nan 8.150 nan 0.000 0.455 180 H N -0.779 118.306 119.070 0.025 0.000 2.495 180 H HA 0.166 4.721 4.556 -0.000 0.000 0.287 180 H C 2.286 177.624 175.328 0.016 0.000 1.033 180 H CA 0.915 56.974 56.048 0.018 0.000 1.307 180 H CB -0.610 29.161 29.762 0.015 0.000 1.401 180 H HN 0.556 nan 8.280 nan 0.000 0.555 181 A N 0.600 123.486 122.820 0.109 0.000 2.168 181 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 181 A C 1.719 179.331 177.584 0.048 0.000 1.152 181 A CA 0.449 52.526 52.037 0.067 0.000 0.716 181 A CB -0.239 18.789 19.000 0.047 0.000 0.794 181 A HN 0.288 nan 8.150 nan 0.000 0.465 182 L N -0.685 120.569 121.223 0.052 0.000 3.141 182 L HA 0.186 4.526 4.340 -0.000 0.000 0.267 182 L C -0.477 176.424 176.870 0.051 0.000 1.281 182 L CA -0.236 54.626 54.840 0.038 0.000 1.037 182 L CB -0.305 41.769 42.059 0.025 0.000 1.407 182 L HN 0.229 nan 8.230 nan 0.000 0.566 183 D N 1.235 121.677 120.400 0.070 0.000 2.845 183 D HA -0.221 4.419 4.640 -0.000 0.000 0.229 183 D C 0.276 176.624 176.300 0.080 0.000 1.170 183 D CA 1.321 55.364 54.000 0.072 0.000 0.717 183 D CB -0.335 40.491 40.800 0.044 0.000 1.073 183 D HN 0.539 nan 8.370 nan 0.000 0.424 184 K N -0.498 119.958 120.400 0.095 0.000 2.400 184 K HA 0.643 4.963 4.320 -0.000 0.000 0.246 184 K C -0.939 175.727 176.600 0.110 0.000 0.995 184 K CA -0.994 55.340 56.287 0.078 0.000 0.840 184 K CB 2.039 34.562 32.500 0.038 0.000 1.293 184 K HN -0.094 nan 8.250 nan 0.000 0.445 185 D N 1.032 121.486 120.400 0.091 0.000 2.256 185 D HA 0.147 4.787 4.640 -0.000 0.000 0.240 185 D C 0.921 177.243 176.300 0.036 0.000 1.062 185 D CA -0.628 53.435 54.000 0.105 0.000 0.832 185 D CB 1.345 42.223 40.800 0.130 0.000 1.135 185 D HN 0.625 nan 8.370 nan 0.000 0.484 186 L N 3.628 124.844 121.223 -0.011 0.000 2.089 186 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 186 L C 2.478 179.379 176.870 0.053 0.000 1.079 186 L CA 2.329 57.176 54.840 0.012 0.000 0.758 186 L CB -0.341 41.730 42.059 0.020 0.000 0.891 186 L HN 0.590 nan 8.230 nan 0.000 0.433 187 K N -0.512 119.929 120.400 0.067 0.000 2.152 187 K HA -0.239 4.080 4.320 -0.000 0.000 0.206 187 K C 1.566 178.195 176.600 0.049 0.000 1.048 187 K CA 1.954 58.286 56.287 0.076 0.000 0.933 187 K CB -1.034 31.510 32.500 0.073 0.000 0.721 187 K HN 0.587 nan 8.250 nan 0.000 0.447 188 D N -0.182 120.239 120.400 0.035 0.000 2.097 188 D HA -0.075 4.564 4.640 -0.000 0.000 0.197 188 D C 1.803 178.102 176.300 -0.001 0.000 0.984 188 D CA 1.775 55.787 54.000 0.020 0.000 0.826 188 D CB -0.518 40.295 40.800 0.022 0.000 0.973 188 D HN 0.729 nan 8.370 nan 0.000 0.460 189 C N 0.152 119.443 119.300 -0.014 0.000 2.638 189 C HA 0.822 5.282 4.460 -0.000 0.000 0.282 189 C C 0.640 175.579 174.990 -0.085 0.000 1.473 189 C CA -1.356 57.636 59.018 -0.044 0.000 1.781 189 C CB -0.961 26.754 27.740 -0.042 0.000 2.780 189 C HN 0.123 nan 8.230 nan 0.000 0.531 190 A N 0.883 123.640 122.820 -0.105 0.000 2.301 190 A HA 0.760 5.080 4.320 -0.000 0.000 0.312 190 A C -0.472 176.867 177.584 -0.409 0.000 1.182 190 A CA -0.202 51.699 52.037 -0.227 0.000 0.826 190 A CB 0.676 19.535 19.000 -0.234 0.000 1.134 190 A HN 0.730 nan 8.150 nan 0.000 0.501 191 V N 2.954 122.627 119.914 -0.402 0.000 2.443 191 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 191 V C -0.446 175.510 176.094 -0.230 0.000 1.021 191 V CA -0.208 61.911 62.300 -0.301 0.000 0.848 191 V CB 0.813 32.549 31.823 -0.146 0.000 0.998 191 V HN 0.933 nan 8.190 nan 0.000 0.424 192 Y N 1.731 122.125 120.300 0.158 0.000 2.479 192 Y HA 0.208 4.758 4.550 -0.000 0.000 0.283 192 Y C 1.479 177.434 175.900 0.092 0.000 1.109 192 Y CA 0.305 58.496 58.100 0.151 0.000 1.239 192 Y CB 0.400 38.892 38.460 0.055 0.000 1.108 192 Y HN 0.664 nan 8.280 nan 0.000 0.548 193 S N 0.332 116.137 115.700 0.175 0.000 2.526 193 S HA 0.747 5.217 4.470 -0.000 0.000 0.293 193 S C -0.753 173.881 174.600 0.057 0.000 1.092 193 S CA -0.947 57.318 58.200 0.108 0.000 0.980 193 S CB 2.406 65.664 63.200 0.097 0.000 1.048 193 S HN 0.205 nan 8.310 nan 0.000 0.483 194 R N 1.323 121.848 120.500 0.040 0.000 2.472 194 R HA 0.438 4.778 4.340 -0.000 0.000 0.294 194 R C -1.313 174.997 176.300 0.018 0.000 1.243 194 R CA -0.205 55.905 56.100 0.017 0.000 1.023 194 R CB 1.413 31.714 30.300 0.002 0.000 1.157 194 R HN 0.857 nan 8.270 nan 0.000 0.530 195 E N 2.475 122.688 120.200 0.021 0.000 2.281 195 E HA 0.473 4.822 4.350 -0.000 0.000 0.266 195 E C -0.321 176.296 176.600 0.029 0.000 0.893 195 E CA -0.363 56.050 56.400 0.023 0.000 0.798 195 E CB 1.423 31.140 29.700 0.027 0.000 1.245 195 E HN 0.700 nan 8.360 nan 0.000 0.410 196 G N 3.178 111.995 108.800 0.028 0.000 2.660 196 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.215 196 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.215 196 G C -0.741 174.196 174.900 0.062 0.000 1.345 196 G CA -0.274 44.856 45.100 0.050 0.000 0.877 196 G HN 0.773 nan 8.290 nan 0.000 0.549 197 H N 1.396 120.468 119.070 0.003 0.000 3.082 197 H HA 0.486 5.042 4.556 -0.000 0.000 0.275 197 H C 0.597 175.926 175.328 0.002 0.000 1.032 197 H CA 1.410 57.459 56.048 0.002 0.000 1.477 197 H CB -0.307 29.456 29.762 0.002 0.000 1.520 197 H HN 1.126 nan 8.280 nan 0.000 0.521 198 T N 2.248 116.722 114.554 -0.133 0.000 2.886 198 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 198 T C 0.693 175.285 174.700 -0.180 0.000 1.012 198 T CA -0.363 61.718 62.100 -0.030 0.000 0.982 198 T CB 1.641 70.501 68.868 -0.014 0.000 1.018 198 T HN 0.587 nan 8.240 nan 0.000 0.451 199 G N 1.588 110.353 108.800 -0.058 0.000 2.593 199 G HA2 0.282 4.242 3.960 -0.000 0.000 0.279 199 G HA3 0.282 4.242 3.960 -0.000 0.000 0.279 199 G C -0.094 174.761 174.900 -0.074 0.000 1.329 199 G CA -0.706 44.354 45.100 -0.066 0.000 1.036 199 G HN 0.948 nan 8.290 nan 0.000 0.555 200 E N 0.012 120.184 120.200 -0.047 0.000 2.502 200 E HA -0.027 4.323 4.350 -0.000 0.000 0.261 200 E C 0.892 177.470 176.600 -0.036 0.000 0.974 200 E CA 0.037 56.413 56.400 -0.041 0.000 0.936 200 E CB 0.591 30.278 29.700 -0.022 0.000 0.926 200 E HN 0.428 nan 8.360 nan 0.000 0.459 201 R N 2.432 122.908 120.500 -0.040 0.000 2.523 201 R HA -0.070 4.270 4.340 -0.000 0.000 0.281 201 R C -0.691 175.590 176.300 -0.032 0.000 0.969 201 R CA -0.240 55.835 56.100 -0.041 0.000 1.093 201 R CB 0.298 30.571 30.300 -0.046 0.000 0.917 201 R HN 0.246 nan 8.270 nan 0.000 0.408 202 V N 9.374 129.269 119.914 -0.032 0.000 2.450 202 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 202 V C -0.739 175.339 176.094 -0.027 0.000 1.019 202 V CA -1.044 61.242 62.300 -0.024 0.000 1.062 202 V CB 0.851 32.659 31.823 -0.025 0.000 0.979 202 V HN 0.938 nan 8.190 nan 0.000 0.477 203 P HA -0.272 nan 4.420 nan 0.000 0.225 203 P C 1.510 178.802 177.300 -0.013 0.000 1.154 203 P CA 2.367 65.462 63.100 -0.008 0.000 0.933 203 P CB 0.115 31.816 31.700 0.002 0.000 0.790 204 G N -0.797 107.995 108.800 -0.015 0.000 2.534 204 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 204 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 204 G C 0.774 175.650 174.900 -0.040 0.000 1.128 204 G CA 0.909 45.998 45.100 -0.019 0.000 0.784 204 G HN 0.563 nan 8.290 nan 0.000 0.542 205 T N -0.657 113.863 114.554 -0.058 0.000 2.855 205 T HA 0.409 4.759 4.350 -0.000 0.000 0.322 205 T C 0.042 174.659 174.700 -0.137 0.000 1.088 205 T CA -0.134 61.910 62.100 -0.094 0.000 1.104 205 T CB 1.276 70.084 68.868 -0.101 0.000 0.996 205 T HN -0.049 nan 8.240 nan 0.000 0.549 206 I N 1.949 122.398 120.570 -0.201 0.000 2.439 206 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 206 I C 0.770 176.601 176.117 -0.477 0.000 1.021 206 I CA -0.562 60.537 61.300 -0.335 0.000 1.091 206 I CB 1.199 38.990 38.000 -0.348 0.000 1.242 206 I HN 1.000 nan 8.210 nan 0.000 0.439 207 G N 5.257 113.756 108.800 -0.503 0.000 2.471 207 G HA2 0.771 4.731 3.960 -0.000 0.000 0.332 207 G HA3 0.771 4.731 3.960 -0.000 0.000 0.332 207 G C -1.495 173.014 174.900 -0.651 0.000 1.176 207 G CA -0.308 44.531 45.100 -0.435 0.000 0.949 207 G HN 0.303 nan 8.290 nan 0.000 0.488 208 F N -0.246 119.684 119.950 -0.034 0.000 2.565 208 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 208 F C 0.370 176.190 175.800 0.033 0.000 1.091 208 F CA -0.751 57.268 58.000 0.032 0.000 0.915 208 F CB 2.760 41.849 39.000 0.149 0.000 1.208 208 F HN 0.644 nan 8.300 nan 0.000 0.453 209 A N 1.413 124.353 122.820 0.201 0.000 2.356 209 A HA 0.803 5.122 4.320 -0.000 0.000 0.310 209 A C -0.936 176.711 177.584 0.105 0.000 1.075 209 A CA -0.596 51.508 52.037 0.111 0.000 0.746 209 A CB 1.079 20.104 19.000 0.041 0.000 1.221 209 A HN 0.645 nan 8.150 nan 0.000 0.443 210 T N 2.075 116.673 114.554 0.075 0.000 2.815 210 T HA 0.512 4.862 4.350 -0.000 0.000 0.289 210 T C -0.578 174.126 174.700 0.008 0.000 1.000 210 T CA -0.272 61.853 62.100 0.042 0.000 0.958 210 T CB 1.107 69.996 68.868 0.035 0.000 0.944 210 T HN 0.444 nan 8.240 nan 0.000 0.442 211 V N 4.867 124.772 119.914 -0.015 0.000 2.483 211 V HA 0.615 4.734 4.120 -0.000 0.000 0.295 211 V C -0.155 175.917 176.094 -0.038 0.000 1.035 211 V CA -0.884 61.398 62.300 -0.030 0.000 0.896 211 V CB 1.563 33.358 31.823 -0.046 0.000 0.986 211 V HN 0.642 nan 8.190 nan 0.000 0.447 212 R N 3.475 123.953 120.500 -0.035 0.000 2.473 212 R HA 0.846 5.185 4.340 -0.000 0.000 0.303 212 R C -0.800 175.475 176.300 -0.042 0.000 1.002 212 R CA -0.338 55.736 56.100 -0.044 0.000 0.884 212 R CB 1.697 31.972 30.300 -0.042 0.000 1.173 212 R HN 0.875 nan 8.270 nan 0.000 0.464 213 A N 1.020 123.815 122.820 -0.041 0.000 2.590 213 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 213 A C 0.238 177.815 177.584 -0.012 0.000 1.050 213 A CA -0.053 51.965 52.037 -0.033 0.000 0.697 213 A CB 1.135 20.118 19.000 -0.027 0.000 1.277 213 A HN 0.823 nan 8.150 nan 0.000 0.411 214 G N 1.648 110.437 108.800 -0.020 0.000 2.581 214 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.291 214 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.291 214 G C 0.185 175.122 174.900 0.061 0.000 1.277 214 G CA 1.242 46.345 45.100 0.005 0.000 0.959 214 G HN 2.126 nan 8.290 nan 0.000 0.554 215 D N 0.196 120.645 120.400 0.081 0.000 2.561 215 D HA 0.261 4.901 4.640 -0.000 0.000 0.232 215 D C 0.899 177.302 176.300 0.171 0.000 1.198 215 D CA -0.444 53.633 54.000 0.130 0.000 0.826 215 D CB -0.631 40.218 40.800 0.081 0.000 0.992 215 D HN 0.632 nan 8.370 nan 0.000 0.490 216 I N 1.069 121.742 120.570 0.173 0.000 2.578 216 I HA -0.099 4.071 4.170 -0.000 0.000 0.286 216 I C 1.612 177.875 176.117 0.242 0.000 1.126 216 I CA -0.428 60.950 61.300 0.130 0.000 1.380 216 I CB 1.278 39.291 38.000 0.021 0.000 1.408 216 I HN -0.139 nan 8.210 nan 0.000 0.532 217 V N 5.980 126.033 119.914 0.232 0.000 2.261 217 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 217 V C 1.123 177.456 176.094 0.398 0.000 1.047 217 V CA 1.637 64.152 62.300 0.358 0.000 1.015 217 V CB -0.820 31.168 31.823 0.275 0.000 0.642 217 V HN 1.013 nan 8.190 nan 0.000 0.446 218 G N -0.271 108.638 108.800 0.181 0.000 2.174 218 G HA2 0.447 4.407 3.960 -0.000 0.000 0.312 218 G HA3 0.447 4.407 3.960 -0.000 0.000 0.312 218 G C -1.312 173.551 174.900 -0.063 0.000 1.663 218 G CA -0.652 44.422 45.100 -0.042 0.000 0.920 218 G HN 0.226 nan 8.290 nan 0.000 0.664 219 E N 1.046 121.013 120.200 -0.388 0.000 2.224 219 E HA 0.540 4.889 4.350 -0.000 0.000 0.265 219 E C -1.260 175.122 176.600 -0.363 0.000 0.878 219 E CA -0.817 55.468 56.400 -0.193 0.000 0.759 219 E CB 2.219 31.832 29.700 -0.145 0.000 1.164 219 E HN 0.627 nan 8.360 nan 0.000 0.414 220 H N 0.295 119.382 119.070 0.028 0.000 2.679 220 H HA 0.454 5.010 4.556 -0.000 0.000 0.360 220 H C -0.985 174.361 175.328 0.030 0.000 1.105 220 H CA -0.482 55.586 56.048 0.033 0.000 1.196 220 H CB 2.138 31.940 29.762 0.068 0.000 1.636 220 H HN 0.236 nan 8.280 nan 0.000 0.531 221 T N 1.949 116.571 114.554 0.112 0.000 2.881 221 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 221 T C -0.670 174.018 174.700 -0.020 0.000 1.000 221 T CA -0.742 61.380 62.100 0.036 0.000 0.978 221 T CB 1.310 70.174 68.868 -0.006 0.000 0.997 221 T HN 0.693 nan 8.240 nan 0.000 0.443 222 A N 3.883 126.662 122.820 -0.069 0.000 2.271 222 A HA 0.821 5.141 4.320 -0.000 0.000 0.317 222 A C -0.370 177.044 177.584 -0.283 0.000 1.245 222 A CA -0.713 51.197 52.037 -0.213 0.000 0.857 222 A CB 0.593 19.469 19.000 -0.207 0.000 1.175 222 A HN 0.883 nan 8.150 nan 0.000 0.512 223 M N 3.114 122.481 119.600 -0.389 0.000 2.253 223 M HA 0.685 5.165 4.480 -0.000 0.000 0.314 223 M C -2.114 173.929 176.300 -0.428 0.000 1.019 223 M CA -0.424 54.693 55.300 -0.305 0.000 0.932 223 M CB 0.871 33.368 32.600 -0.172 0.000 1.606 223 M HN 0.530 nan 8.290 nan 0.000 0.430 224 F N 4.269 124.175 119.950 -0.073 0.000 2.311 224 F HA 0.617 5.144 4.527 -0.000 0.000 0.371 224 F C 0.177 175.930 175.800 -0.079 0.000 1.083 224 F CA -0.635 57.307 58.000 -0.096 0.000 1.113 224 F CB 1.244 40.179 39.000 -0.109 0.000 1.349 224 F HN 0.649 nan 8.300 nan 0.000 0.470 225 A N 2.575 125.442 122.820 0.079 0.000 2.276 225 A HA 0.630 4.950 4.320 -0.000 0.000 0.316 225 A C -0.789 176.826 177.584 0.053 0.000 1.229 225 A CA -0.378 51.687 52.037 0.046 0.000 0.851 225 A CB 0.775 19.779 19.000 0.007 0.000 1.165 225 A HN 0.561 nan 8.150 nan 0.000 0.513 226 D N 0.956 121.398 120.400 0.070 0.000 2.497 226 D HA 0.477 5.116 4.640 -0.000 0.000 0.243 226 D C -0.171 176.174 176.300 0.075 0.000 1.039 226 D CA -0.500 53.566 54.000 0.108 0.000 1.052 226 D CB 1.208 42.113 40.800 0.174 0.000 1.344 226 D HN 0.456 nan 8.370 nan 0.000 0.553 227 I N -0.132 120.481 120.570 0.072 0.000 2.379 227 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 227 I C 0.874 177.014 176.117 0.039 0.000 1.063 227 I CA 0.052 61.378 61.300 0.042 0.000 1.351 227 I CB -0.073 37.944 38.000 0.030 0.000 1.410 227 I HN 0.683 nan 8.210 nan 0.000 0.505 228 G N 5.101 113.920 108.800 0.030 0.000 2.278 228 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.210 228 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.210 228 G C -0.101 174.817 174.900 0.030 0.000 1.000 228 G CA 0.222 45.338 45.100 0.026 0.000 0.635 228 G HN 1.084 nan 8.290 nan 0.000 0.495 229 E N -0.924 119.301 120.200 0.041 0.000 2.416 229 E HA 0.692 5.042 4.350 -0.000 0.000 0.280 229 E C -0.787 175.843 176.600 0.049 0.000 1.055 229 E CA -1.107 55.318 56.400 0.042 0.000 0.825 229 E CB 1.145 30.873 29.700 0.045 0.000 1.312 229 E HN 0.866 nan 8.360 nan 0.000 0.452 230 R N 1.219 121.746 120.500 0.045 0.000 2.604 230 R HA 0.561 4.901 4.340 -0.000 0.000 0.270 230 R C -1.614 174.723 176.300 0.062 0.000 1.052 230 R CA -1.005 55.129 56.100 0.056 0.000 0.902 230 R CB 1.419 31.741 30.300 0.037 0.000 1.233 230 R HN 0.516 nan 8.270 nan 0.000 0.455 231 L N 2.188 123.472 121.223 0.102 0.000 2.307 231 L HA 0.498 4.837 4.340 -0.000 0.000 0.284 231 L C -0.692 176.250 176.870 0.120 0.000 1.023 231 L CA -0.652 54.258 54.840 0.117 0.000 0.810 231 L CB 1.936 44.088 42.059 0.155 0.000 1.231 231 L HN 0.803 nan 8.230 nan 0.000 0.423 232 E N 5.341 125.583 120.200 0.070 0.000 2.224 232 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 232 E C -1.196 175.430 176.600 0.043 0.000 0.878 232 E CA -0.508 55.910 56.400 0.030 0.000 0.759 232 E CB 2.889 32.593 29.700 0.006 0.000 1.164 232 E HN 0.447 nan 8.360 nan 0.000 0.414 233 I N 2.190 122.782 120.570 0.035 0.000 2.378 233 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 233 I C -0.376 175.769 176.117 0.046 0.000 0.992 233 I CA -0.421 60.911 61.300 0.053 0.000 1.154 233 I CB 1.994 40.041 38.000 0.077 0.000 1.315 233 I HN 0.358 nan 8.210 nan 0.000 0.448 234 T N 3.970 118.559 114.554 0.058 0.000 2.916 234 T HA 0.329 4.678 4.350 -0.000 0.000 0.298 234 T C -1.046 173.715 174.700 0.101 0.000 1.031 234 T CA -0.538 61.606 62.100 0.072 0.000 0.993 234 T CB 1.510 70.398 68.868 0.033 0.000 1.045 234 T HN 0.446 nan 8.240 nan 0.000 0.454 235 H N 2.575 121.687 119.070 0.071 0.000 2.495 235 H HA 0.538 5.094 4.556 -0.000 0.000 0.348 235 H C -1.089 174.297 175.328 0.098 0.000 1.113 235 H CA -0.584 55.515 56.048 0.086 0.000 1.195 235 H CB 1.223 31.048 29.762 0.104 0.000 1.521 235 H HN 0.504 nan 8.280 nan 0.000 0.509 236 K N 3.145 123.231 120.400 -0.522 0.000 2.471 236 K HA 0.560 4.879 4.320 -0.000 0.000 0.252 236 K C -1.199 175.251 176.600 -0.250 0.000 0.938 236 K CA -0.901 55.259 56.287 -0.211 0.000 0.796 236 K CB 2.350 34.769 32.500 -0.135 0.000 1.161 236 K HN 0.574 nan 8.250 nan 0.000 0.425 237 A N 1.473 124.355 122.820 0.103 0.000 2.260 237 A HA 0.298 4.618 4.320 -0.000 0.000 0.314 237 A C 0.819 178.444 177.584 0.068 0.000 1.257 237 A CA -0.531 51.606 52.037 0.166 0.000 0.871 237 A CB 0.500 19.748 19.000 0.413 0.000 1.166 237 A HN 0.804 nan 8.150 nan 0.000 0.522 238 S N 1.188 116.885 115.700 -0.005 0.000 2.486 238 S HA 0.200 4.670 4.470 -0.000 0.000 0.220 238 S C 0.722 175.318 174.600 -0.007 0.000 1.011 238 S CA 0.588 58.785 58.200 -0.006 0.000 0.921 238 S CB -0.267 62.918 63.200 -0.025 0.000 0.785 238 S HN 1.741 nan 8.310 nan 0.000 0.517 239 S N -0.174 115.493 115.700 -0.054 0.000 2.543 239 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 239 S C -0.106 174.402 174.600 -0.155 0.000 1.148 239 S CA -0.937 57.228 58.200 -0.059 0.000 0.914 239 S CB 1.722 64.888 63.200 -0.055 0.000 1.096 239 S HN 0.130 nan 8.310 nan 0.000 0.471 240 R N 0.523 120.989 120.500 -0.056 0.000 2.249 240 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 240 R C 1.830 178.054 176.300 -0.126 0.000 1.121 240 R CA 1.300 57.381 56.100 -0.032 0.000 0.997 240 R CB -0.358 30.038 30.300 0.161 0.000 0.867 240 R HN 0.737 nan 8.270 nan 0.000 0.465 241 M N 0.024 119.549 119.600 -0.125 0.000 2.202 241 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 241 M C 1.499 177.714 176.300 -0.142 0.000 1.063 241 M CA 1.831 57.068 55.300 -0.104 0.000 1.097 241 M CB -0.279 32.275 32.600 -0.077 0.000 1.382 241 M HN 0.007 nan 8.290 nan 0.000 0.413 242 T N -0.076 114.316 114.554 -0.270 0.000 2.788 242 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 242 T C 1.400 176.021 174.700 -0.132 0.000 1.044 242 T CA 1.497 63.455 62.100 -0.237 0.000 1.139 242 T CB -0.531 68.150 68.868 -0.312 0.000 0.867 242 T HN 0.315 nan 8.240 nan 0.000 0.454 243 F N 1.833 121.858 119.950 0.125 0.000 2.259 243 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 243 F C 2.625 178.445 175.800 0.034 0.000 1.088 243 F CA -0.205 57.906 58.000 0.186 0.000 1.358 243 F CB -1.375 37.784 39.000 0.265 0.000 1.040 243 F HN 0.142 nan 8.300 nan 0.000 0.505 244 A N 1.116 123.977 122.820 0.069 0.000 1.841 244 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 244 A C 2.174 179.715 177.584 -0.071 0.000 1.199 244 A CA 2.029 54.007 52.037 -0.099 0.000 0.621 244 A CB -1.009 17.930 19.000 -0.101 0.000 0.835 244 A HN 0.337 nan 8.150 nan 0.000 0.445 245 N N 0.313 118.999 118.700 -0.024 0.000 2.205 245 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 245 N C 1.729 177.267 175.510 0.046 0.000 1.015 245 N CA 1.409 54.459 53.050 -0.001 0.000 0.862 245 N CB -0.856 37.633 38.487 0.003 0.000 0.986 245 N HN 0.527 nan 8.380 nan 0.000 0.429 246 G N 0.677 109.543 108.800 0.111 0.000 2.433 246 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 246 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 246 G C 1.683 176.716 174.900 0.221 0.000 1.186 246 G CA 1.223 46.463 45.100 0.234 0.000 0.779 246 G HN 0.449 nan 8.290 nan 0.000 0.543 247 A N -0.028 122.773 122.820 -0.030 0.000 1.902 247 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 247 A C 2.622 180.154 177.584 -0.086 0.000 1.181 247 A CA 1.824 53.668 52.037 -0.321 0.000 0.623 247 A CB -0.738 17.876 19.000 -0.644 0.000 0.818 247 A HN 0.253 nan 8.150 nan 0.000 0.443 248 V N 0.079 119.947 119.914 -0.076 0.000 2.233 248 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 248 V C 2.610 178.741 176.094 0.061 0.000 1.050 248 V CA 2.485 64.773 62.300 -0.020 0.000 1.010 248 V CB -0.788 31.016 31.823 -0.032 0.000 0.637 248 V HN 0.571 nan 8.190 nan 0.000 0.444 249 R N -0.240 120.306 120.500 0.075 0.000 2.249 249 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 249 R C 2.460 178.862 176.300 0.170 0.000 1.121 249 R CA 1.265 57.434 56.100 0.114 0.000 0.997 249 R CB -0.406 29.945 30.300 0.086 0.000 0.867 249 R HN 0.468 nan 8.270 nan 0.000 0.465 250 S N 0.728 116.538 115.700 0.183 0.000 2.361 250 S HA -0.170 4.300 4.470 -0.000 0.000 0.214 250 S C 2.157 176.967 174.600 0.350 0.000 1.034 250 S CA 1.212 59.571 58.200 0.265 0.000 1.025 250 S CB -0.476 62.949 63.200 0.375 0.000 0.996 250 S HN 0.497 nan 8.310 nan 0.000 0.422 251 A N 1.851 124.829 122.820 0.264 0.000 1.894 251 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 251 A C 2.174 179.905 177.584 0.245 0.000 1.237 251 A CA 2.195 54.376 52.037 0.240 0.000 0.660 251 A CB -1.278 17.808 19.000 0.144 0.000 0.835 251 A HN 0.498 nan 8.150 nan 0.000 0.461 252 L N -1.792 119.555 121.223 0.206 0.000 1.963 252 L HA -0.255 4.085 4.340 -0.000 0.000 0.220 252 L C 2.477 179.502 176.870 0.259 0.000 1.076 252 L CA 2.842 57.796 54.840 0.189 0.000 0.772 252 L CB -0.537 41.616 42.059 0.158 0.000 0.892 252 L HN 0.744 nan 8.230 nan 0.000 0.435 253 W N 0.575 121.918 121.300 0.072 0.000 2.342 253 W HA -0.275 4.385 4.660 -0.000 0.000 0.297 253 W C 2.215 178.770 176.519 0.061 0.000 1.213 253 W CA 1.704 59.085 57.345 0.059 0.000 1.251 253 W CB -0.190 29.306 29.460 0.059 0.000 1.136 253 W HN 0.346 nan 8.180 nan 0.000 0.526 254 L N 2.337 123.833 121.223 0.454 0.000 2.551 254 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 254 L C 1.431 178.301 176.870 0.001 0.000 1.163 254 L CA 1.199 56.155 54.840 0.195 0.000 0.826 254 L CB -0.826 41.476 42.059 0.405 0.000 0.943 254 L HN 0.044 nan 8.230 nan 0.000 0.452 255 S N -0.373 115.327 115.700 0.000 0.000 2.498 255 S HA 0.440 4.909 4.470 -0.000 0.000 0.281 255 S C 1.089 175.637 174.600 -0.086 0.000 1.265 255 S CA 0.026 58.219 58.200 -0.011 0.000 1.071 255 S CB 0.852 64.061 63.200 0.014 0.000 0.894 255 S HN 0.765 nan 8.310 nan 0.000 0.491 256 G N 3.134 111.902 108.800 -0.053 0.000 2.284 256 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 256 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 256 G C -0.139 174.714 174.900 -0.078 0.000 1.009 256 G CA -0.135 44.921 45.100 -0.073 0.000 0.625 256 G HN 0.810 nan 8.290 nan 0.000 0.501 257 K N 1.517 121.856 120.400 -0.101 0.000 2.401 257 K HA 0.405 4.725 4.320 -0.000 0.000 0.278 257 K C 1.218 177.832 176.600 0.023 0.000 1.018 257 K CA 0.348 56.597 56.287 -0.063 0.000 0.981 257 K CB 1.083 33.543 32.500 -0.066 0.000 0.933 257 K HN 0.328 nan 8.250 nan 0.000 0.477 258 E N 1.170 121.390 120.200 0.033 0.000 2.028 258 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 258 E C -0.253 176.393 176.600 0.077 0.000 0.988 258 E CA 1.248 57.674 56.400 0.044 0.000 0.799 258 E CB 0.314 30.034 29.700 0.034 0.000 0.755 258 E HN 0.682 nan 8.360 nan 0.000 0.447 259 S N -2.544 113.233 115.700 0.128 0.000 2.645 259 S HA 0.581 5.050 4.470 -0.000 0.000 0.268 259 S C -0.434 174.289 174.600 0.204 0.000 1.110 259 S CA -0.417 57.867 58.200 0.140 0.000 0.823 259 S CB 1.474 64.708 63.200 0.057 0.000 1.091 259 S HN 0.498 nan 8.310 nan 0.000 0.466 260 G N -0.073 108.720 108.800 -0.012 0.000 2.316 260 G HA2 0.349 4.309 3.960 -0.000 0.000 0.468 260 G HA3 0.349 4.309 3.960 -0.000 0.000 0.468 260 G C -1.832 172.354 174.900 -1.190 0.000 1.523 260 G CA -0.657 44.197 45.100 -0.410 0.000 0.972 260 G HN 1.171 nan 8.290 nan 0.000 0.667 261 L N 0.449 121.055 121.223 -1.029 0.000 2.312 261 L HA 0.859 5.198 4.340 -0.000 0.000 0.281 261 L C -0.705 175.592 176.870 -0.955 0.000 1.070 261 L CA -0.730 53.677 54.840 -0.721 0.000 0.805 261 L CB 0.638 42.531 42.059 -0.277 0.000 1.174 261 L HN 0.484 nan 8.230 nan 0.000 0.434 262 F N 1.220 121.277 119.950 0.178 0.000 2.613 262 F HA 0.434 4.961 4.527 -0.000 0.000 0.310 262 F C -0.406 175.457 175.800 0.105 0.000 1.085 262 F CA -1.211 56.881 58.000 0.155 0.000 0.945 262 F CB 1.358 40.493 39.000 0.225 0.000 1.298 262 F HN 0.302 nan 8.300 nan 0.000 0.455 263 D N 1.352 121.876 120.400 0.207 0.000 2.268 263 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 263 D C 1.188 177.452 176.300 -0.060 0.000 1.008 263 D CA -0.467 53.539 54.000 0.010 0.000 0.939 263 D CB 1.293 42.064 40.800 -0.049 0.000 1.170 263 D HN 0.358 nan 8.370 nan 0.000 0.468 264 M N 0.779 120.252 119.600 -0.211 0.000 2.331 264 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 264 M C 1.701 177.889 176.300 -0.186 0.000 1.072 264 M CA 1.446 56.594 55.300 -0.253 0.000 1.065 264 M CB -0.497 31.858 32.600 -0.410 0.000 1.392 264 M HN 0.353 nan 8.290 nan 0.000 0.427 265 R N 0.113 120.533 120.500 -0.134 0.000 2.070 265 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 265 R C 1.678 177.919 176.300 -0.098 0.000 1.137 265 R CA 1.986 58.029 56.100 -0.095 0.000 0.945 265 R CB -0.442 29.826 30.300 -0.055 0.000 0.845 265 R HN 0.426 nan 8.270 nan 0.000 0.430 266 D N 0.108 120.463 120.400 -0.075 0.000 2.087 266 D HA -0.164 4.475 4.640 -0.000 0.000 0.192 266 D C 1.940 178.094 176.300 -0.244 0.000 0.993 266 D CA 1.355 55.317 54.000 -0.063 0.000 0.828 266 D CB -0.477 40.344 40.800 0.034 0.000 0.968 266 D HN -0.043 nan 8.370 nan 0.000 0.448 267 V N 0.880 120.455 119.914 -0.564 0.000 2.231 267 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 267 V C 2.462 178.167 176.094 -0.648 0.000 1.058 267 V CA 1.630 63.218 62.300 -1.186 0.000 1.022 267 V CB -0.727 30.585 31.823 -0.853 0.000 0.640 267 V HN 0.269 nan 8.190 nan 0.000 0.445 268 L N -0.455 120.562 121.223 -0.343 0.000 2.362 268 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 268 L C 0.750 177.553 176.870 -0.112 0.000 1.134 268 L CA 0.859 55.587 54.840 -0.186 0.000 0.807 268 L CB -0.597 41.389 42.059 -0.122 0.000 0.927 268 L HN 0.490 nan 8.230 nan 0.000 0.447 269 D N -0.016 120.323 120.400 -0.101 0.000 4.044 269 D HA -0.188 4.452 4.640 -0.000 0.000 0.242 269 D C 0.091 176.378 176.300 -0.022 0.000 1.076 269 D CA 0.554 54.535 54.000 -0.031 0.000 1.171 269 D CB -0.762 40.042 40.800 0.006 0.000 0.866 269 D HN 0.209 nan 8.370 nan 0.000 0.413 270 L N 1.411 122.622 121.223 -0.020 0.000 3.406 270 L HA 0.171 4.511 4.340 -0.000 0.000 0.309 270 L C 2.014 178.882 176.870 -0.004 0.000 1.159 270 L CA -0.678 54.154 54.840 -0.013 0.000 1.122 270 L CB -0.337 41.708 42.059 -0.023 0.000 1.633 270 L HN 0.116 nan 8.230 nan 0.000 0.607 271 N N 2.101 120.801 118.700 -0.000 0.000 2.182 271 N HA -0.180 4.560 4.740 -0.000 0.000 0.192 271 N C 0.647 176.165 175.510 0.013 0.000 1.007 271 N CA 1.500 54.556 53.050 0.010 0.000 0.873 271 N CB -0.468 38.031 38.487 0.021 0.000 0.998 271 N HN 0.512 nan 8.380 nan 0.000 0.436 272 N N 1.098 119.805 118.700 0.013 0.000 2.426 272 N HA 0.084 4.824 4.740 -0.000 0.000 0.275 272 N C 0.182 175.697 175.510 0.010 0.000 1.019 272 N CA -0.534 52.523 53.050 0.013 0.000 0.941 272 N CB 0.848 39.344 38.487 0.015 0.000 1.123 272 N HN -0.151 nan 8.380 nan 0.000 0.486 273 L N 0.000 121.229 121.223 0.009 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.845 54.840 0.008 0.000 0.813 273 L CB 0.000 42.063 42.059 0.007 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502