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 3nzw_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.973 174.900 0.122 0.000 0.946 4 G CA 0.000 45.138 45.100 0.063 0.000 0.502 5 S N -0.688 115.085 115.700 0.121 0.000 2.406 5 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 5 S C 2.198 176.887 174.600 0.149 0.000 1.030 5 S CA 0.849 59.170 58.200 0.202 0.000 0.958 5 S CB -0.211 63.063 63.200 0.122 0.000 0.811 5 S HN 0.584 nan 8.310 nan 0.000 0.489 6 R N 1.807 122.338 120.500 0.051 0.000 2.208 6 R HA -0.245 4.095 4.340 -0.000 0.000 0.262 6 R C 2.359 178.626 176.300 -0.055 0.000 1.166 6 R CA 1.653 57.755 56.100 0.004 0.000 0.987 6 R CB -0.332 29.960 30.300 -0.013 0.000 0.887 6 R HN 0.324 nan 8.270 nan 0.000 0.459 7 R N -0.404 120.003 120.500 -0.155 0.000 2.117 7 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 7 R C 1.058 177.079 176.300 -0.466 0.000 1.143 7 R CA 1.975 57.840 56.100 -0.391 0.000 0.968 7 R CB -0.188 29.709 30.300 -0.673 0.000 0.863 7 R HN 0.385 nan 8.270 nan 0.000 0.444 8 Y N -0.381 119.913 120.300 -0.010 0.000 2.468 8 Y HA 0.182 4.732 4.550 -0.000 0.000 0.268 8 Y C -0.061 175.831 175.900 -0.013 0.000 1.177 8 Y CA -0.700 57.393 58.100 -0.012 0.000 1.265 8 Y CB 0.107 38.560 38.460 -0.010 0.000 1.103 8 Y HN -0.021 nan 8.280 nan 0.000 0.522 9 D N -0.129 120.318 120.400 0.078 0.000 2.325 9 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 9 D C 0.808 177.117 176.300 0.015 0.000 1.196 9 D CA 0.300 54.327 54.000 0.046 0.000 0.866 9 D CB 1.378 42.194 40.800 0.027 0.000 1.101 9 D HN 0.009 nan 8.370 nan 0.000 0.476 10 S N 3.206 118.916 115.700 0.016 0.000 2.453 10 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 10 S C 0.277 174.867 174.600 -0.016 0.000 1.005 10 S CA 0.086 58.284 58.200 -0.003 0.000 0.949 10 S CB -0.204 63.000 63.200 0.006 0.000 0.774 10 S HN 0.663 nan 8.310 nan 0.000 0.510 11 R N 0.845 121.340 120.500 -0.008 0.000 3.076 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.261 11 R C 0.751 177.045 176.300 -0.010 0.000 0.930 11 R CA 0.675 56.769 56.100 -0.010 0.000 0.649 11 R CB -2.622 27.673 30.300 -0.008 0.000 1.350 11 R HN 0.572 nan 8.270 nan 0.000 0.453 12 T N -3.484 111.061 114.554 -0.014 0.000 3.098 12 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 12 T C 1.045 175.725 174.700 -0.034 0.000 1.145 12 T CA 1.138 63.230 62.100 -0.014 0.000 1.092 12 T CB -0.040 68.819 68.868 -0.015 0.000 0.908 12 T HN 0.608 nan 8.240 nan 0.000 0.526 13 T N -2.293 112.229 114.554 -0.053 0.000 2.930 13 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 13 T C -0.474 174.137 174.700 -0.149 0.000 1.052 13 T CA -0.719 61.315 62.100 -0.110 0.000 1.017 13 T CB 2.168 70.963 68.868 -0.122 0.000 1.137 13 T HN 0.230 nan 8.240 nan 0.000 0.511 14 Y N -1.100 119.084 120.300 -0.194 0.000 2.917 14 Y HA 0.123 4.673 4.550 0.000 0.000 0.464 14 Y C -1.088 174.682 175.900 -0.217 0.000 1.230 14 Y CA -0.551 57.460 58.100 -0.147 0.000 2.391 14 Y CB -1.115 37.296 38.460 -0.083 0.000 1.369 14 Y HN 0.864 nan 8.280 nan 0.000 0.632 15 F N -0.020 119.940 119.950 0.016 0.000 2.654 15 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 15 F C -0.058 175.676 175.800 -0.109 0.000 1.108 15 F CA -0.594 57.356 58.000 -0.084 0.000 0.957 15 F CB 1.907 40.872 39.000 -0.058 0.000 1.309 15 F HN 0.315 nan 8.300 nan 0.000 0.446 16 S N 1.144 116.762 115.700 -0.136 0.000 2.681 16 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 16 S C -2.257 172.334 174.600 -0.015 0.000 1.209 16 S CA -1.133 56.919 58.200 -0.248 0.000 0.988 16 S CB 1.599 64.418 63.200 -0.636 0.000 1.006 16 S HN 0.376 nan 8.310 nan 0.000 0.558 17 P HA 0.004 nan 4.420 nan 0.000 0.222 17 P C 0.376 177.655 177.300 -0.035 0.000 1.147 17 P CA 0.976 64.086 63.100 0.017 0.000 0.790 17 P CB -0.030 31.696 31.700 0.043 0.000 0.780 18 E N -1.817 118.351 120.200 -0.054 0.000 2.479 18 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 18 E C 1.646 178.181 176.600 -0.107 0.000 1.049 18 E CA 0.637 56.995 56.400 -0.069 0.000 0.870 18 E CB -0.747 28.922 29.700 -0.052 0.000 0.944 18 E HN 0.126 nan 8.360 nan 0.000 0.492 19 G N 0.626 109.344 108.800 -0.137 0.000 2.304 19 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.252 19 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.252 19 G C 0.787 175.677 174.900 -0.017 0.000 1.014 19 G CA 0.157 45.123 45.100 -0.225 0.000 0.619 19 G HN 0.639 nan 8.290 nan 0.000 0.525 20 A N 0.263 123.090 122.820 0.012 0.000 2.552 20 A HA 0.547 4.867 4.320 -0.000 0.000 0.241 20 A C 1.713 179.309 177.584 0.018 0.000 1.103 20 A CA 0.777 52.824 52.037 0.016 0.000 0.789 20 A CB 0.019 19.031 19.000 0.020 0.000 1.050 20 A HN 1.322 nan 8.150 nan 0.000 0.515 21 V N 0.415 120.283 119.914 -0.076 0.000 4.159 21 V HA -0.237 3.883 4.120 -0.000 0.000 0.273 21 V C 1.770 177.931 176.094 0.110 0.000 0.861 21 V CA 1.809 64.067 62.300 -0.071 0.000 0.907 21 V CB -1.316 30.381 31.823 -0.210 0.000 1.147 21 V HN 0.932 nan 8.190 nan 0.000 0.417 22 Y N -0.125 120.012 120.300 -0.272 0.000 2.066 22 Y HA -0.382 4.168 4.550 -0.000 0.000 0.235 22 Y C 2.689 178.121 175.900 -0.780 0.000 1.262 22 Y CA 2.514 60.251 58.100 -0.606 0.000 1.032 22 Y CB -1.066 37.124 38.460 -0.450 0.000 0.832 22 Y HN 0.400 nan 8.280 nan 0.000 0.520 23 Q N -0.215 119.457 119.800 -0.214 0.000 2.152 23 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 23 Q C 2.522 178.477 176.000 -0.075 0.000 0.985 23 Q CA 1.734 57.472 55.803 -0.108 0.000 0.863 23 Q CB -0.986 27.738 28.738 -0.024 0.000 0.904 23 Q HN 0.492 nan 8.270 nan 0.000 0.422 24 V N 1.504 121.362 119.914 -0.092 0.000 2.307 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 24 V C 2.255 178.332 176.094 -0.028 0.000 1.045 24 V CA 1.720 63.994 62.300 -0.043 0.000 1.024 24 V CB -0.455 31.343 31.823 -0.042 0.000 0.651 24 V HN 0.298 nan 8.190 nan 0.000 0.449 25 E N -0.344 119.804 120.200 -0.087 0.000 2.077 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 25 E C 2.190 178.888 176.600 0.163 0.000 0.989 25 E CA 1.456 57.850 56.400 -0.009 0.000 0.800 25 E CB -0.383 29.278 29.700 -0.065 0.000 0.746 25 E HN 0.685 nan 8.360 nan 0.000 0.452 26 Y N 0.478 120.812 120.300 0.055 0.000 2.314 26 Y HA 0.073 4.623 4.550 0.000 0.000 0.293 26 Y C 2.405 178.324 175.900 0.032 0.000 1.129 26 Y CA 0.175 58.306 58.100 0.051 0.000 1.201 26 Y CB -1.201 37.296 38.460 0.061 0.000 0.999 26 Y HN -0.005 nan 8.280 nan 0.000 0.541 27 A N 0.160 123.079 122.820 0.165 0.000 1.930 27 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 27 A C 2.352 179.968 177.584 0.054 0.000 1.175 27 A CA 1.191 53.279 52.037 0.086 0.000 0.627 27 A CB -1.060 17.967 19.000 0.045 0.000 0.815 27 A HN 0.424 nan 8.150 nan 0.000 0.443 28 L N -0.789 120.464 121.223 0.049 0.000 2.046 28 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 28 L C 2.665 179.533 176.870 -0.003 0.000 1.077 28 L CA 1.774 56.623 54.840 0.014 0.000 0.747 28 L CB -0.403 41.666 42.059 0.017 0.000 0.896 28 L HN 0.511 nan 8.230 nan 0.000 0.432 29 E N -0.219 120.007 120.200 0.043 0.000 2.118 29 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 29 E C 2.275 178.867 176.600 -0.013 0.000 0.992 29 E CA 1.677 58.083 56.400 0.010 0.000 0.804 29 E CB -0.168 29.591 29.700 0.099 0.000 0.741 29 E HN 0.270 nan 8.360 nan 0.000 0.458 30 S N -0.621 115.120 115.700 0.069 0.000 2.356 30 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 30 S C 1.898 176.521 174.600 0.039 0.000 1.032 30 S CA 1.296 59.562 58.200 0.110 0.000 1.005 30 S CB -0.348 62.899 63.200 0.079 0.000 0.867 30 S HN 0.357 nan 8.310 nan 0.000 0.449 31 I N 2.666 123.223 120.570 -0.021 0.000 2.264 31 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 31 I C 2.669 178.725 176.117 -0.102 0.000 1.111 31 I CA 1.721 62.988 61.300 -0.056 0.000 1.382 31 I CB -1.938 36.022 38.000 -0.067 0.000 1.060 31 I HN 0.554 nan 8.210 nan 0.000 0.418 32 S N 0.153 115.737 115.700 -0.192 0.000 2.500 32 S HA -0.174 4.296 4.470 -0.000 0.000 0.239 32 S C 1.505 175.892 174.600 -0.355 0.000 0.989 32 S CA 0.932 58.960 58.200 -0.288 0.000 0.951 32 S CB -0.639 62.342 63.200 -0.364 0.000 0.759 32 S HN 0.514 nan 8.310 nan 0.000 0.523 33 H N 0.569 119.628 119.070 -0.018 0.000 2.652 33 H HA 0.571 5.127 4.556 -0.000 0.000 0.274 33 H C 0.868 176.184 175.328 -0.021 0.000 1.021 33 H CA 0.216 56.254 56.048 -0.018 0.000 1.187 33 H CB -0.070 29.683 29.762 -0.015 0.000 1.505 33 H HN 0.554 nan 8.280 nan 0.000 0.530 34 A N 0.839 123.682 122.820 0.039 0.000 2.302 34 A HA 0.523 4.843 4.320 -0.000 0.000 0.285 34 A C 1.010 178.592 177.584 -0.003 0.000 1.105 34 A CA 0.035 52.081 52.037 0.015 0.000 0.816 34 A CB 0.197 19.189 19.000 -0.013 0.000 1.067 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 0.791 109.589 108.800 -0.003 0.000 2.368 35 G HA2 0.372 4.332 3.960 -0.000 0.000 0.233 35 G HA3 0.372 4.332 3.960 -0.000 0.000 0.233 35 G C 0.268 175.152 174.900 -0.028 0.000 1.267 35 G CA 0.305 45.398 45.100 -0.012 0.000 0.873 35 G HN 0.768 nan 8.290 nan 0.000 0.539 36 T N 1.027 115.563 114.554 -0.031 0.000 2.901 36 T HA 0.490 4.840 4.350 -0.000 0.000 0.301 36 T C 0.537 175.203 174.700 -0.056 0.000 1.012 36 T CA 0.666 62.738 62.100 -0.047 0.000 1.135 36 T CB 1.264 70.106 68.868 -0.043 0.000 0.936 36 T HN 0.937 nan 8.240 nan 0.000 0.539 37 A N 3.546 126.321 122.820 -0.076 0.000 2.356 37 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 37 A C -0.669 176.847 177.584 -0.114 0.000 1.075 37 A CA -0.751 51.232 52.037 -0.091 0.000 0.746 37 A CB 0.872 19.823 19.000 -0.081 0.000 1.221 37 A HN 0.824 nan 8.150 nan 0.000 0.443 38 I N 1.382 121.873 120.570 -0.133 0.000 2.569 38 I HA 0.641 4.811 4.170 -0.000 0.000 0.296 38 I C 0.467 176.486 176.117 -0.164 0.000 1.028 38 I CA -0.708 60.506 61.300 -0.143 0.000 1.082 38 I CB 2.655 40.586 38.000 -0.116 0.000 1.264 38 I HN 0.748 nan 8.210 nan 0.000 0.429 39 G N 6.229 114.941 108.800 -0.146 0.000 2.666 39 G HA2 0.780 4.740 3.960 -0.000 0.000 0.303 39 G HA3 0.780 4.740 3.960 -0.000 0.000 0.303 39 G C -1.186 173.654 174.900 -0.100 0.000 1.412 39 G CA -0.298 44.729 45.100 -0.122 0.000 0.979 39 G HN 0.438 nan 8.290 nan 0.000 0.507 40 I N 2.818 123.343 120.570 -0.075 0.000 2.499 40 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 40 I C -0.199 175.928 176.117 0.018 0.000 1.048 40 I CA -0.678 60.606 61.300 -0.027 0.000 1.062 40 I CB 2.404 40.423 38.000 0.031 0.000 1.238 40 I HN 0.269 nan 8.210 nan 0.000 0.426 41 M N 6.125 125.754 119.600 0.049 0.000 2.180 41 M HA 0.708 5.188 4.480 -0.000 0.000 0.350 41 M C -0.767 175.626 176.300 0.155 0.000 1.125 41 M CA -0.130 55.216 55.300 0.075 0.000 1.031 41 M CB 1.405 34.050 32.600 0.076 0.000 1.623 41 M HN 0.767 nan 8.290 nan 0.000 0.451 42 A N 3.025 125.865 122.820 0.033 0.000 2.312 42 A HA 0.632 4.952 4.320 -0.000 0.000 0.310 42 A C 0.812 178.380 177.584 -0.026 0.000 1.139 42 A CA -0.028 52.019 52.037 0.018 0.000 0.886 42 A CB 0.707 19.689 19.000 -0.031 0.000 1.350 42 A HN 0.935 nan 8.150 nan 0.000 0.479 43 S N -0.146 115.553 115.700 -0.002 0.000 2.383 43 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 43 S C 0.611 175.232 174.600 0.035 0.000 1.026 43 S CA 1.532 59.761 58.200 0.048 0.000 0.981 43 S CB -0.321 62.907 63.200 0.046 0.000 0.818 43 S HN 0.781 nan 8.310 nan 0.000 0.472 44 D N 0.399 120.755 120.400 -0.074 0.000 2.501 44 D HA 0.484 5.124 4.640 -0.000 0.000 0.226 44 D C 0.663 176.721 176.300 -0.404 0.000 1.198 44 D CA 0.153 54.102 54.000 -0.085 0.000 0.830 44 D CB 0.193 40.993 40.800 -0.001 0.000 1.014 44 D HN 0.567 nan 8.370 nan 0.000 0.496 45 G N -0.406 107.855 108.800 -0.898 0.000 2.324 45 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 45 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 45 G C -1.963 172.593 174.900 -0.573 0.000 1.297 45 G CA -0.983 43.526 45.100 -0.984 0.000 0.853 45 G HN 0.106 nan 8.290 nan 0.000 0.535 46 I N -0.359 120.059 120.570 -0.253 0.000 2.730 46 I HA 0.588 4.758 4.170 -0.000 0.000 0.298 46 I C -0.480 175.602 176.117 -0.058 0.000 1.089 46 I CA -1.250 60.003 61.300 -0.079 0.000 1.041 46 I CB 2.461 40.486 38.000 0.043 0.000 1.235 46 I HN 0.335 nan 8.210 nan 0.000 0.423 47 V N 6.139 126.004 119.914 -0.081 0.000 2.555 47 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 47 V C -0.384 175.547 176.094 -0.272 0.000 1.038 47 V CA -0.565 61.630 62.300 -0.176 0.000 0.887 47 V CB 2.089 33.832 31.823 -0.133 0.000 0.991 47 V HN 0.443 nan 8.190 nan 0.000 0.434 48 L N 3.974 124.935 121.223 -0.437 0.000 2.381 48 L HA 0.912 5.252 4.340 -0.000 0.000 0.274 48 L C -0.160 176.266 176.870 -0.740 0.000 0.988 48 L CA -0.465 54.122 54.840 -0.422 0.000 0.824 48 L CB 1.950 43.848 42.059 -0.269 0.000 1.263 48 L HN 0.791 nan 8.230 nan 0.000 0.410 49 A N 2.989 125.450 122.820 -0.597 0.000 2.449 49 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 49 A C -1.215 176.226 177.584 -0.239 0.000 1.048 49 A CA -0.368 51.312 52.037 -0.594 0.000 0.708 49 A CB 2.041 20.691 19.000 -0.583 0.000 1.274 49 A HN 0.764 nan 8.150 nan 0.000 0.410 50 A N 0.988 123.731 122.820 -0.128 0.000 2.549 50 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 50 A C -0.877 176.694 177.584 -0.022 0.000 1.061 50 A CA -0.405 51.589 52.037 -0.071 0.000 0.690 50 A CB 1.219 20.172 19.000 -0.078 0.000 1.287 50 A HN 0.852 nan 8.150 nan 0.000 0.402 51 E N 1.194 121.382 120.200 -0.019 0.000 2.146 51 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 51 E C -0.437 176.155 176.600 -0.014 0.000 0.989 51 E CA -0.577 55.819 56.400 -0.007 0.000 0.799 51 E CB 0.610 30.307 29.700 -0.005 0.000 1.088 51 E HN 0.533 nan 8.360 nan 0.000 0.397 52 R N 3.708 124.198 120.500 -0.016 0.000 2.343 52 R HA 0.050 4.390 4.340 -0.000 0.000 0.326 52 R C 0.156 176.446 176.300 -0.017 0.000 1.055 52 R CA 0.047 56.135 56.100 -0.021 0.000 0.961 52 R CB 0.465 30.745 30.300 -0.032 0.000 0.978 52 R HN 0.307 nan 8.270 nan 0.000 0.443 53 K N 3.387 123.781 120.400 -0.010 0.000 2.368 53 K HA 0.069 4.389 4.320 -0.000 0.000 0.282 53 K C -0.532 176.063 176.600 -0.008 0.000 1.035 53 K CA -0.177 56.107 56.287 -0.005 0.000 0.973 53 K CB 0.564 33.066 32.500 0.002 0.000 0.957 53 K HN 0.325 nan 8.250 nan 0.000 0.474 54 V N 2.090 121.998 119.914 -0.010 0.000 3.619 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.515 54 V C -0.259 175.824 176.094 -0.019 0.000 0.682 54 V CA 1.235 63.527 62.300 -0.013 0.000 2.068 54 V CB -1.497 30.320 31.823 -0.009 0.000 2.485 54 V HN 1.132 nan 8.190 nan 0.000 0.512 55 T N 1.522 116.062 114.554 -0.023 0.000 2.816 55 T HA 0.876 5.226 4.350 -0.000 0.000 0.299 55 T C -0.587 174.097 174.700 -0.027 0.000 1.230 55 T CA -0.143 61.939 62.100 -0.031 0.000 1.007 55 T CB 2.242 71.081 68.868 -0.049 0.000 1.289 55 T HN 1.715 nan 8.240 nan 0.000 0.508 56 S N -1.314 114.368 115.700 -0.029 0.000 2.638 56 S HA 0.544 5.014 4.470 -0.000 0.000 0.274 56 S C 1.022 175.607 174.600 -0.024 0.000 1.157 56 S CA -0.192 57.995 58.200 -0.022 0.000 0.826 56 S CB 1.341 64.532 63.200 -0.014 0.000 1.139 56 S HN 0.798 nan 8.310 nan 0.000 0.474 57 T N 2.508 117.052 114.554 -0.016 0.000 2.746 57 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 57 T C 1.404 176.098 174.700 -0.010 0.000 1.039 57 T CA 1.304 63.396 62.100 -0.012 0.000 1.142 57 T CB -0.271 68.594 68.868 -0.004 0.000 0.866 57 T HN 0.392 nan 8.240 nan 0.000 0.444 58 L N 0.273 121.492 121.223 -0.008 0.000 2.552 58 L HA 0.320 4.660 4.340 -0.000 0.000 0.227 58 L C 0.666 177.532 176.870 -0.006 0.000 1.146 58 L CA 0.061 54.898 54.840 -0.004 0.000 0.858 58 L CB -1.501 40.557 42.059 -0.002 0.000 0.969 58 L HN 0.265 nan 8.230 nan 0.000 0.451 59 L N 0.798 122.013 121.223 -0.013 0.000 2.499 59 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 59 L C 0.558 177.419 176.870 -0.015 0.000 1.195 59 L CA 0.161 54.992 54.840 -0.015 0.000 0.882 59 L CB 0.262 42.307 42.059 -0.024 0.000 1.133 59 L HN 0.071 nan 8.230 nan 0.000 0.483 60 E N 3.408 123.604 120.200 -0.007 0.000 2.070 60 E HA 0.045 4.395 4.350 -0.000 0.000 0.282 60 E C 0.437 177.033 176.600 -0.007 0.000 1.104 60 E CA 0.496 56.895 56.400 -0.002 0.000 0.876 60 E CB 0.733 30.436 29.700 0.006 0.000 1.055 60 E HN 0.691 nan 8.360 nan 0.000 0.401 61 Q N 3.025 122.817 119.800 -0.014 0.000 2.331 61 Q HA -0.073 4.266 4.340 -0.000 0.000 0.203 61 Q C -0.017 175.986 176.000 0.005 0.000 0.944 61 Q CA 0.689 56.480 55.803 -0.021 0.000 0.892 61 Q CB 0.374 29.077 28.738 -0.059 0.000 0.983 61 Q HN 0.571 nan 8.270 nan 0.000 0.482 62 D N 0.795 121.207 120.400 0.020 0.000 2.370 62 D HA 0.001 4.641 4.640 -0.000 0.000 0.256 62 D C -0.108 176.206 176.300 0.023 0.000 1.197 62 D CA 0.285 54.304 54.000 0.032 0.000 0.922 62 D CB -0.142 40.681 40.800 0.037 0.000 0.911 62 D HN 0.069 nan 8.370 nan 0.000 0.517 63 S N -0.751 114.949 115.700 -0.000 0.000 3.588 63 S HA -0.214 4.256 4.470 -0.000 0.000 0.852 63 S C -0.331 174.246 174.600 -0.038 0.000 1.287 63 S CA 0.646 58.839 58.200 -0.011 0.000 0.783 63 S CB -0.079 63.112 63.200 -0.015 0.000 0.441 63 S HN 0.266 nan 8.310 nan 0.000 0.323 64 T N 3.115 117.634 114.554 -0.059 0.000 3.842 64 T HA 0.413 4.763 4.350 -0.000 0.000 0.336 64 T C 0.134 174.744 174.700 -0.149 0.000 0.900 64 T CA -0.041 61.962 62.100 -0.163 0.000 1.022 64 T CB 1.096 69.816 68.868 -0.246 0.000 1.068 64 T HN 0.759 nan 8.240 nan 0.000 0.464 65 E N 1.316 121.442 120.200 -0.124 0.000 2.641 65 E HA 0.321 4.671 4.350 -0.000 0.000 0.224 65 E C 0.840 177.459 176.600 0.032 0.000 0.951 65 E CA -0.440 55.966 56.400 0.010 0.000 1.102 65 E CB 0.531 30.246 29.700 0.025 0.000 1.091 65 E HN 0.384 nan 8.360 nan 0.000 0.507 66 K N -0.097 120.229 120.400 -0.124 0.000 2.585 66 K HA 0.238 4.558 4.320 -0.000 0.000 0.210 66 K C -0.457 176.089 176.600 -0.090 0.000 1.504 66 K CA -0.259 56.007 56.287 -0.034 0.000 1.029 66 K CB 1.072 33.549 32.500 -0.038 0.000 1.332 66 K HN -0.065 nan 8.250 nan 0.000 0.569 67 L N 1.929 122.965 121.223 -0.311 0.000 2.298 67 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 67 L C -1.235 175.383 176.870 -0.420 0.000 1.013 67 L CA -0.471 54.222 54.840 -0.245 0.000 0.824 67 L CB 0.587 42.536 42.059 -0.184 0.000 1.221 67 L HN 0.001 nan 8.230 nan 0.000 0.418 68 Y N 1.918 122.198 120.300 -0.032 0.000 2.446 68 Y HA 0.470 5.020 4.550 -0.000 0.000 0.345 68 Y C 0.158 176.031 175.900 -0.046 0.000 0.984 68 Y CA -0.891 57.190 58.100 -0.032 0.000 1.058 68 Y CB 1.991 40.431 38.460 -0.033 0.000 1.220 68 Y HN 0.361 nan 8.280 nan 0.000 0.455 69 K N 2.968 123.444 120.400 0.126 0.000 2.248 69 K HA 0.382 4.702 4.320 -0.000 0.000 0.281 69 K C -0.094 176.538 176.600 0.053 0.000 1.054 69 K CA -0.090 56.232 56.287 0.059 0.000 0.903 69 K CB 0.469 32.991 32.500 0.036 0.000 1.077 69 K HN 0.844 nan 8.250 nan 0.000 0.474 70 L N 2.627 123.865 121.223 0.024 0.000 2.357 70 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 70 L C 0.957 177.830 176.870 0.005 0.000 1.075 70 L CA 0.229 55.069 54.840 -0.001 0.000 0.830 70 L CB 0.055 42.101 42.059 -0.021 0.000 0.996 70 L HN 0.732 nan 8.230 nan 0.000 0.467 71 N N -1.669 117.039 118.700 0.014 0.000 3.316 71 N HA 0.103 4.843 4.740 -0.000 0.000 0.300 71 N C -0.641 174.883 175.510 0.023 0.000 1.567 71 N CA -0.601 52.458 53.050 0.015 0.000 0.821 71 N CB 1.746 40.238 38.487 0.008 0.000 1.748 71 N HN -0.220 nan 8.380 nan 0.000 0.603 72 D N 0.118 120.536 120.400 0.029 0.000 2.349 72 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 72 D C 0.166 176.490 176.300 0.041 0.000 1.016 72 D CA 0.994 55.013 54.000 0.032 0.000 0.870 72 D CB 0.396 41.221 40.800 0.042 0.000 0.917 72 D HN 0.348 nan 8.370 nan 0.000 0.524 73 K N -0.365 120.068 120.400 0.054 0.000 2.438 73 K HA 0.306 4.626 4.320 -0.000 0.000 0.206 73 K C 0.238 176.896 176.600 0.096 0.000 1.081 73 K CA 0.091 56.431 56.287 0.088 0.000 1.053 73 K CB 1.987 34.555 32.500 0.114 0.000 0.908 73 K HN -0.012 nan 8.250 nan 0.000 0.556 74 I N 0.767 121.376 120.570 0.065 0.000 2.619 74 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 74 I C -1.125 175.025 176.117 0.056 0.000 1.100 74 I CA -1.046 60.298 61.300 0.074 0.000 1.043 74 I CB 2.241 40.273 38.000 0.053 0.000 1.239 74 I HN -0.115 nan 8.210 nan 0.000 0.420 75 A N 4.689 127.548 122.820 0.065 0.000 2.566 75 A HA 0.951 5.271 4.320 -0.000 0.000 0.292 75 A C -1.145 176.447 177.584 0.013 0.000 1.112 75 A CA -0.663 51.393 52.037 0.031 0.000 0.707 75 A CB 2.133 21.140 19.000 0.012 0.000 1.302 75 A HN 0.687 nan 8.150 nan 0.000 0.409 76 V N -2.503 117.393 119.914 -0.030 0.000 2.962 76 V HA 0.976 5.096 4.120 -0.000 0.000 0.313 76 V C -0.087 176.003 176.094 -0.007 0.000 1.099 76 V CA -0.435 61.801 62.300 -0.107 0.000 0.971 76 V CB 1.315 32.911 31.823 -0.378 0.000 1.028 76 V HN 2.084 nan 8.190 nan 0.000 0.430 77 A N 2.439 125.255 122.820 -0.006 0.000 2.318 77 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 77 A C -0.606 177.046 177.584 0.112 0.000 1.170 77 A CA -0.697 51.352 52.037 0.019 0.000 0.810 77 A CB 1.549 20.516 19.000 -0.054 0.000 1.198 77 A HN 1.258 nan 8.150 nan 0.000 0.484 78 V N 1.147 121.143 119.914 0.136 0.000 2.547 78 V HA 0.745 4.865 4.120 -0.000 0.000 0.299 78 V C 0.339 176.425 176.094 -0.013 0.000 1.040 78 V CA -0.034 62.326 62.300 0.101 0.000 0.913 78 V CB 1.636 33.580 31.823 0.202 0.000 0.992 78 V HN 1.269 nan 8.190 nan 0.000 0.449 79 A N 3.169 125.929 122.820 -0.100 0.000 2.522 79 A HA 0.924 5.244 4.320 -0.000 0.000 0.285 79 A C 0.110 177.623 177.584 -0.117 0.000 1.198 79 A CA 0.279 52.263 52.037 -0.089 0.000 0.742 79 A CB 0.995 19.939 19.000 -0.093 0.000 1.176 79 A HN 1.692 nan 8.150 nan 0.000 0.444 80 G N 0.727 109.481 108.800 -0.075 0.000 2.334 80 G HA2 0.330 4.290 3.960 -0.000 0.000 0.249 80 G HA3 0.330 4.290 3.960 -0.000 0.000 0.249 80 G C -1.404 173.474 174.900 -0.037 0.000 1.327 80 G CA -0.969 44.091 45.100 -0.067 0.000 0.979 80 G HN 0.759 nan 8.290 nan 0.000 0.471 81 L N 2.363 123.567 121.223 -0.032 0.000 2.433 81 L HA 0.257 4.597 4.340 -0.000 0.000 0.275 81 L C 2.165 179.033 176.870 -0.003 0.000 1.128 81 L CA 0.808 55.644 54.840 -0.006 0.000 0.875 81 L CB -0.335 41.728 42.059 0.007 0.000 1.171 81 L HN 0.768 nan 8.230 nan 0.000 0.463 82 T N 2.856 117.422 114.554 0.021 0.000 2.665 82 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 82 T C 1.895 176.608 174.700 0.021 0.000 1.035 82 T CA 1.927 64.053 62.100 0.044 0.000 1.151 82 T CB 0.158 69.073 68.868 0.078 0.000 0.862 82 T HN 0.756 nan 8.240 nan 0.000 0.438 83 A N 1.837 124.673 122.820 0.026 0.000 1.908 83 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 83 A C 2.105 179.711 177.584 0.036 0.000 1.181 83 A CA 2.081 54.134 52.037 0.026 0.000 0.627 83 A CB -0.805 18.214 19.000 0.032 0.000 0.818 83 A HN 0.394 nan 8.150 nan 0.000 0.445 84 D N -0.064 120.370 120.400 0.057 0.000 2.117 84 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 84 D C 2.248 178.565 176.300 0.027 0.000 0.987 84 D CA 1.583 55.668 54.000 0.141 0.000 0.829 84 D CB -0.440 40.471 40.800 0.184 0.000 0.961 84 D HN 0.425 nan 8.370 nan 0.000 0.460 85 A N 1.045 123.842 122.820 -0.038 0.000 1.908 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 85 A C 2.026 179.574 177.584 -0.061 0.000 1.181 85 A CA 1.537 53.550 52.037 -0.040 0.000 0.627 85 A CB -0.542 18.437 19.000 -0.035 0.000 0.818 85 A HN 0.193 nan 8.150 nan 0.000 0.445 86 E N -0.411 119.712 120.200 -0.129 0.000 2.110 86 E HA -0.168 4.183 4.350 -0.000 0.000 0.193 86 E C 1.921 178.455 176.600 -0.110 0.000 0.988 86 E CA 1.057 57.348 56.400 -0.182 0.000 0.804 86 E CB -0.266 29.360 29.700 -0.124 0.000 0.745 86 E HN 0.558 nan 8.360 nan 0.000 0.458 87 I N 1.067 121.602 120.570 -0.058 0.000 2.179 87 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 87 I C 2.465 178.507 176.117 -0.126 0.000 1.088 87 I CA 1.225 62.499 61.300 -0.042 0.000 1.357 87 I CB -0.946 37.093 38.000 0.065 0.000 1.051 87 I HN 0.152 nan 8.210 nan 0.000 0.409 88 L N -0.002 121.093 121.223 -0.213 0.000 2.093 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 88 L C 2.586 179.372 176.870 -0.140 0.000 1.085 88 L CA 1.087 55.796 54.840 -0.219 0.000 0.755 88 L CB -0.374 41.583 42.059 -0.170 0.000 0.904 88 L HN 0.125 nan 8.230 nan 0.000 0.435 89 I N 0.251 120.735 120.570 -0.144 0.000 2.179 89 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 89 I C 2.349 178.384 176.117 -0.137 0.000 1.088 89 I CA 1.680 62.853 61.300 -0.211 0.000 1.357 89 I CB -0.332 37.481 38.000 -0.311 0.000 1.051 89 I HN 0.362 nan 8.210 nan 0.000 0.409 90 N N 0.402 119.038 118.700 -0.107 0.000 2.120 90 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 90 N C 1.890 177.380 175.510 -0.034 0.000 1.024 90 N CA 2.243 55.259 53.050 -0.057 0.000 0.852 90 N CB -0.178 38.286 38.487 -0.039 0.000 1.003 90 N HN 0.424 nan 8.380 nan 0.000 0.424 91 T N -2.778 111.750 114.554 -0.042 0.000 2.951 91 T HA 0.102 4.452 4.350 -0.000 0.000 0.268 91 T C 1.860 176.561 174.700 0.001 0.000 1.073 91 T CA 1.026 63.116 62.100 -0.016 0.000 1.134 91 T CB -0.551 68.300 68.868 -0.028 0.000 0.884 91 T HN 0.239 nan 8.240 nan 0.000 0.479 92 A N 1.957 124.757 122.820 -0.033 0.000 1.898 92 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 92 A C 2.597 180.190 177.584 0.015 0.000 1.181 92 A CA 1.237 53.267 52.037 -0.012 0.000 0.620 92 A CB -0.621 18.327 19.000 -0.086 0.000 0.819 92 A HN 0.562 nan 8.150 nan 0.000 0.442 93 R N -0.524 119.969 120.500 -0.011 0.000 2.081 93 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 93 R C 1.959 178.273 176.300 0.024 0.000 1.131 93 R CA 1.610 57.711 56.100 0.000 0.000 0.960 93 R CB -0.478 29.819 30.300 -0.006 0.000 0.856 93 R HN 0.567 nan 8.270 nan 0.000 0.436 94 I N -0.519 120.075 120.570 0.039 0.000 2.252 94 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 94 I C 2.479 178.655 176.117 0.099 0.000 1.102 94 I CA 1.326 62.660 61.300 0.057 0.000 1.385 94 I CB -0.327 37.705 38.000 0.053 0.000 1.064 94 I HN 0.214 nan 8.210 nan 0.000 0.414 95 H N 1.390 120.465 119.070 0.008 0.000 2.387 95 H HA -0.131 4.425 4.556 0.000 0.000 0.299 95 H C 2.104 177.466 175.328 0.056 0.000 1.099 95 H CA 1.665 57.729 56.048 0.027 0.000 1.315 95 H CB -0.068 29.693 29.762 -0.002 0.000 1.380 95 H HN 0.294 nan 8.280 nan 0.000 0.513 96 A N 0.362 123.142 122.820 -0.068 0.000 1.933 96 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 96 A C 2.263 179.838 177.584 -0.015 0.000 1.175 96 A CA 1.578 53.548 52.037 -0.112 0.000 0.628 96 A CB -0.281 18.682 19.000 -0.062 0.000 0.814 96 A HN 0.471 nan 8.150 nan 0.000 0.444 97 Q N 0.034 119.841 119.800 0.013 0.000 2.172 97 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 97 Q C 1.629 177.649 176.000 0.033 0.000 0.964 97 Q CA 1.079 56.900 55.803 0.029 0.000 0.855 97 Q CB -0.501 28.252 28.738 0.025 0.000 0.918 97 Q HN 0.648 nan 8.270 nan 0.000 0.444 98 N N 0.169 118.891 118.700 0.037 0.000 2.120 98 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 98 N C 1.663 177.180 175.510 0.013 0.000 1.024 98 N CA 0.901 53.969 53.050 0.030 0.000 0.852 98 N CB -0.472 38.063 38.487 0.080 0.000 1.003 98 N HN 0.307 nan 8.380 nan 0.000 0.424 99 Y N 1.248 121.496 120.300 -0.086 0.000 2.145 99 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 99 Y C 2.285 178.211 175.900 0.043 0.000 1.145 99 Y CA 1.111 59.205 58.100 -0.011 0.000 1.148 99 Y CB -0.394 38.002 38.460 -0.107 0.000 0.981 99 Y HN -0.018 nan 8.280 nan 0.000 0.507 100 L N 1.187 122.535 121.223 0.207 0.000 2.079 100 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 100 L C 2.317 179.198 176.870 0.018 0.000 1.081 100 L CA 2.149 57.071 54.840 0.135 0.000 0.752 100 L CB -0.897 41.222 42.059 0.101 0.000 0.896 100 L HN 0.248 nan 8.230 nan 0.000 0.433 101 K N -1.766 118.619 120.400 -0.025 0.000 2.155 101 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 101 K C 1.753 178.261 176.600 -0.153 0.000 1.052 101 K CA 1.590 57.837 56.287 -0.066 0.000 0.948 101 K CB -0.028 32.440 32.500 -0.054 0.000 0.728 101 K HN 0.396 nan 8.250 nan 0.000 0.448 102 T N -0.461 113.927 114.554 -0.277 0.000 2.851 102 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 102 T C 0.840 175.154 174.700 -0.643 0.000 1.043 102 T CA 1.125 62.900 62.100 -0.543 0.000 1.140 102 T CB -0.123 68.215 68.868 -0.883 0.000 0.872 102 T HN 0.257 nan 8.240 nan 0.000 0.446 103 Y N 0.400 120.535 120.300 -0.275 0.000 2.445 103 Y HA 0.399 4.949 4.550 -0.000 0.000 0.247 103 Y C 0.982 176.814 175.900 -0.115 0.000 1.129 103 Y CA -0.991 56.968 58.100 -0.235 0.000 1.251 103 Y CB 0.014 38.228 38.460 -0.410 0.000 1.176 103 Y HN 0.027 nan 8.280 nan 0.000 0.522 104 N N 1.828 120.551 118.700 0.037 0.000 2.735 104 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 104 N C -0.877 174.685 175.510 0.086 0.000 1.083 104 N CA 1.197 54.276 53.050 0.048 0.000 0.703 104 N CB -1.067 37.435 38.487 0.025 0.000 1.005 104 N HN 0.572 nan 8.380 nan 0.000 0.550 105 E N -0.375 119.912 120.200 0.144 0.000 2.366 105 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 105 E C -1.146 175.600 176.600 0.242 0.000 0.923 105 E CA -0.825 55.675 56.400 0.166 0.000 0.761 105 E CB 1.441 31.242 29.700 0.168 0.000 1.231 105 E HN 0.005 nan 8.360 nan 0.000 0.443 106 D N 1.574 122.061 120.400 0.146 0.000 2.382 106 D HA 0.090 4.730 4.640 -0.000 0.000 0.240 106 D C 0.019 176.327 176.300 0.014 0.000 1.146 106 D CA 0.151 54.207 54.000 0.094 0.000 0.897 106 D CB 0.893 41.720 40.800 0.044 0.000 1.197 106 D HN 0.353 nan 8.370 nan 0.000 0.432 107 I N 2.036 122.497 120.570 -0.181 0.000 2.556 107 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 107 I C -2.172 173.664 176.117 -0.469 0.000 1.114 107 I CA -1.595 59.270 61.300 -0.726 0.000 1.418 107 I CB 0.849 38.395 38.000 -0.756 0.000 1.394 107 I HN 0.013 nan 8.210 nan 0.000 0.552 108 P HA -0.024 nan 4.420 nan 0.000 0.265 108 P C 0.880 178.039 177.300 -0.235 0.000 1.193 108 P CA -0.228 62.712 63.100 -0.266 0.000 0.765 108 P CB 0.780 32.344 31.700 -0.227 0.000 0.823 109 V N 3.151 122.991 119.914 -0.123 0.000 2.278 109 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 109 V C 2.165 178.091 176.094 -0.279 0.000 1.062 109 V CA 2.222 64.457 62.300 -0.109 0.000 1.038 109 V CB -0.995 30.877 31.823 0.082 0.000 0.646 109 V HN 0.718 nan 8.190 nan 0.000 0.447 110 E N -0.283 119.761 120.200 -0.259 0.000 2.110 110 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 110 E C 2.153 178.492 176.600 -0.434 0.000 0.988 110 E CA 1.451 57.551 56.400 -0.501 0.000 0.804 110 E CB -0.122 29.433 29.700 -0.241 0.000 0.745 110 E HN 0.551 nan 8.360 nan 0.000 0.458 111 I N 1.312 121.715 120.570 -0.278 0.000 2.163 111 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 111 I C 2.515 178.510 176.117 -0.204 0.000 1.085 111 I CA 1.045 62.220 61.300 -0.208 0.000 1.347 111 I CB -0.380 37.495 38.000 -0.210 0.000 1.044 111 I HN 0.239 nan 8.210 nan 0.000 0.408 112 L N -0.415 120.652 121.223 -0.259 0.000 2.046 112 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 112 L C 2.478 179.136 176.870 -0.353 0.000 1.077 112 L CA 1.277 56.011 54.840 -0.176 0.000 0.747 112 L CB -0.145 41.792 42.059 -0.203 0.000 0.896 112 L HN 0.016 nan 8.230 nan 0.000 0.432 113 V N 0.135 119.653 119.914 -0.660 0.000 2.343 113 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 113 V C 2.746 178.313 176.094 -0.879 0.000 1.051 113 V CA 2.099 63.772 62.300 -1.045 0.000 1.036 113 V CB -0.736 30.209 31.823 -1.464 0.000 0.654 113 V HN 0.505 nan 8.190 nan 0.000 0.451 114 R N 0.003 120.009 120.500 -0.824 0.000 2.075 114 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 114 R C 2.465 178.595 176.300 -0.284 0.000 1.126 114 R CA 1.740 57.473 56.100 -0.612 0.000 0.963 114 R CB -0.191 29.901 30.300 -0.347 0.000 0.858 114 R HN 0.339 nan 8.270 nan 0.000 0.435 115 R N 0.953 121.308 120.500 -0.241 0.000 2.073 115 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 115 R C 2.182 178.377 176.300 -0.174 0.000 1.134 115 R CA 1.441 57.409 56.100 -0.220 0.000 0.952 115 R CB -0.891 29.169 30.300 -0.400 0.000 0.850 115 R HN 0.304 nan 8.270 nan 0.000 0.433 116 L N -0.086 121.036 121.223 -0.167 0.000 2.046 116 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 116 L C 2.057 178.917 176.870 -0.016 0.000 1.077 116 L CA 1.761 56.554 54.840 -0.079 0.000 0.747 116 L CB -0.293 41.753 42.059 -0.022 0.000 0.896 116 L HN 0.281 nan 8.230 nan 0.000 0.432 117 S N -0.492 115.180 115.700 -0.047 0.000 2.399 117 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 117 S C 1.410 176.054 174.600 0.072 0.000 1.022 117 S CA 1.200 59.434 58.200 0.055 0.000 0.983 117 S CB -0.235 63.015 63.200 0.084 0.000 0.803 117 S HN 0.450 nan 8.310 nan 0.000 0.480 118 D N 1.434 121.851 120.400 0.028 0.000 2.144 118 D HA 0.030 4.670 4.640 -0.000 0.000 0.200 118 D C 1.787 178.137 176.300 0.082 0.000 0.978 118 D CA 0.639 54.671 54.000 0.053 0.000 0.833 118 D CB -0.291 40.520 40.800 0.018 0.000 0.961 118 D HN 0.336 nan 8.370 nan 0.000 0.470 119 I N 0.770 121.379 120.570 0.065 0.000 2.226 119 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 119 I C 2.243 178.497 176.117 0.229 0.000 1.100 119 I CA 1.160 62.539 61.300 0.132 0.000 1.374 119 I CB -0.061 37.969 38.000 0.051 0.000 1.057 119 I HN -0.043 nan 8.210 nan 0.000 0.413 120 K N 0.084 120.571 120.400 0.144 0.000 2.057 120 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 120 K C 2.197 178.914 176.600 0.195 0.000 1.049 120 K CA 1.111 57.509 56.287 0.184 0.000 0.931 120 K CB -0.258 32.316 32.500 0.123 0.000 0.714 120 K HN 0.257 nan 8.250 nan 0.000 0.440 121 Q N 0.757 120.639 119.800 0.136 0.000 2.152 121 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 121 Q C 2.020 178.044 176.000 0.041 0.000 0.985 121 Q CA 2.059 57.916 55.803 0.089 0.000 0.863 121 Q CB -0.398 28.390 28.738 0.084 0.000 0.904 121 Q HN 0.426 nan 8.270 nan 0.000 0.422 122 G N -0.432 108.405 108.800 0.061 0.000 2.459 122 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 122 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 122 G C 0.981 175.654 174.900 -0.378 0.000 1.183 122 G CA 0.882 45.876 45.100 -0.177 0.000 0.776 122 G HN 0.420 nan 8.290 nan 0.000 0.552 123 Y N 1.024 121.217 120.300 -0.178 0.000 2.651 123 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 123 Y C 2.983 178.778 175.900 -0.175 0.000 1.151 123 Y CA 1.287 59.290 58.100 -0.162 0.000 1.362 123 Y CB -0.295 38.121 38.460 -0.074 0.000 0.973 123 Y HN 0.144 nan 8.280 nan 0.000 0.561 124 T N -1.629 112.891 114.554 -0.056 0.000 3.051 124 T HA -0.054 4.296 4.350 -0.000 0.000 0.255 124 T C 1.709 176.307 174.700 -0.170 0.000 1.085 124 T CA 0.774 62.820 62.100 -0.090 0.000 1.109 124 T CB 0.186 69.027 68.868 -0.045 0.000 0.921 124 T HN 0.359 nan 8.240 nan 0.000 0.488 125 Q N -0.117 119.543 119.800 -0.234 0.000 2.280 125 Q HA 0.118 4.458 4.340 -0.000 0.000 0.244 125 Q C -0.340 175.599 176.000 -0.102 0.000 0.847 125 Q CA -0.044 55.659 55.803 -0.167 0.000 0.945 125 Q CB 0.590 29.294 28.738 -0.055 0.000 1.115 125 Q HN 0.738 nan 8.270 nan 0.000 0.513 126 H N -5.254 113.765 119.070 -0.084 0.000 2.981 126 H HA 0.594 5.150 4.556 0.000 0.000 0.327 126 H C 0.343 175.586 175.328 -0.142 0.000 1.342 126 H CA -0.296 55.696 56.048 -0.094 0.000 1.123 126 H CB 0.873 30.589 29.762 -0.076 0.000 1.851 126 H HN 0.014 nan 8.280 nan 0.000 0.531 127 G N -0.724 108.110 108.800 0.057 0.000 2.254 127 G HA2 0.028 3.988 3.960 -0.000 0.000 0.225 127 G HA3 0.028 3.988 3.960 -0.000 0.000 0.225 127 G C 1.357 176.214 174.900 -0.072 0.000 1.003 127 G CA 0.842 45.918 45.100 -0.039 0.000 0.622 127 G HN 2.046 nan 8.290 nan 0.000 0.507 128 G N -0.272 108.487 108.800 -0.069 0.000 2.203 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 128 G C 0.360 175.230 174.900 -0.050 0.000 1.012 128 G CA 1.090 46.161 45.100 -0.049 0.000 0.749 128 G HN 1.406 nan 8.290 nan 0.000 0.512 129 L N -0.483 120.694 121.223 -0.078 0.000 2.358 129 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 129 L C 1.359 178.227 176.870 -0.003 0.000 1.032 129 L CA -1.434 53.383 54.840 -0.039 0.000 0.805 129 L CB 1.090 43.122 42.059 -0.044 0.000 1.253 129 L HN 0.409 nan 8.230 nan 0.000 0.452 130 R N 0.621 121.115 120.500 -0.011 0.000 2.641 130 R HA 0.392 4.732 4.340 -0.000 0.000 0.269 130 R C -2.622 173.639 176.300 -0.066 0.000 1.074 130 R CA -1.266 54.816 56.100 -0.030 0.000 1.133 130 R CB -0.272 30.000 30.300 -0.046 0.000 1.029 130 R HN 0.226 nan 8.270 nan 0.000 0.488 131 P HA 0.111 nan 4.420 nan 0.000 0.277 131 P C -0.966 176.174 177.300 -0.268 0.000 1.271 131 P CA -0.434 62.602 63.100 -0.107 0.000 0.795 131 P CB 0.332 32.032 31.700 -0.001 0.000 1.101 132 F N -0.516 119.328 119.950 -0.176 0.000 2.427 132 F HA 0.366 4.893 4.527 0.000 0.000 0.352 132 F C 1.682 177.403 175.800 -0.132 0.000 1.100 132 F CA 0.124 58.014 58.000 -0.184 0.000 1.191 132 F CB 0.173 39.026 39.000 -0.245 0.000 1.128 132 F HN 0.246 nan 8.300 nan 0.000 0.533 133 G N 3.288 112.113 108.800 0.042 0.000 3.458 133 G HA2 0.449 4.409 3.960 -0.000 0.000 0.256 133 G HA3 0.449 4.409 3.960 -0.000 0.000 0.256 133 G C -0.844 174.023 174.900 -0.055 0.000 0.938 133 G CA -0.092 45.008 45.100 -0.001 0.000 1.890 133 G HN 0.427 nan 8.290 nan 0.000 0.639 134 V N -0.149 119.699 119.914 -0.111 0.000 2.971 134 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 134 V C -0.346 175.533 176.094 -0.359 0.000 1.130 134 V CA -0.786 61.335 62.300 -0.297 0.000 0.964 134 V CB 2.376 33.898 31.823 -0.503 0.000 1.029 134 V HN 0.305 nan 8.190 nan 0.000 0.427 135 S N 2.627 118.083 115.700 -0.406 0.000 2.521 135 S HA 0.823 5.293 4.470 -0.000 0.000 0.295 135 S C -1.184 173.182 174.600 -0.390 0.000 1.098 135 S CA -0.353 57.673 58.200 -0.289 0.000 0.999 135 S CB 1.207 64.324 63.200 -0.138 0.000 1.034 135 S HN 0.476 nan 8.310 nan 0.000 0.483 136 F N 1.861 121.726 119.950 -0.141 0.000 2.561 136 F HA 0.622 5.149 4.527 0.000 0.000 0.321 136 F C -0.074 175.536 175.800 -0.317 0.000 1.065 136 F CA -0.979 56.820 58.000 -0.335 0.000 0.934 136 F CB 1.395 39.956 39.000 -0.732 0.000 1.215 136 F HN 0.282 nan 8.300 nan 0.000 0.471 137 I N 2.883 123.399 120.570 -0.090 0.000 2.410 137 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 137 I C -1.311 174.752 176.117 -0.090 0.000 1.009 137 I CA -0.737 60.547 61.300 -0.026 0.000 1.111 137 I CB 1.169 39.151 38.000 -0.030 0.000 1.262 137 I HN 0.443 nan 8.210 nan 0.000 0.443 138 Y N 4.877 125.268 120.300 0.152 0.000 2.320 138 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 138 Y C 0.461 176.436 175.900 0.124 0.000 1.055 138 Y CA -0.835 57.331 58.100 0.111 0.000 1.143 138 Y CB 1.483 40.019 38.460 0.127 0.000 1.193 138 Y HN 0.548 nan 8.280 nan 0.000 0.477 139 A N 2.505 125.455 122.820 0.217 0.000 2.311 139 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 139 A C 0.002 177.700 177.584 0.190 0.000 1.189 139 A CA -0.044 52.097 52.037 0.173 0.000 0.791 139 A CB 0.458 19.512 19.000 0.091 0.000 1.172 139 A HN 0.917 nan 8.150 nan 0.000 0.481 140 G N -0.050 108.884 108.800 0.223 0.000 2.687 140 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 140 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 140 G C -2.044 172.999 174.900 0.238 0.000 1.420 140 G CA -0.488 44.737 45.100 0.207 0.000 0.796 140 G HN 1.109 nan 8.290 nan 0.000 0.485 141 Y N 0.925 121.246 120.300 0.034 0.000 2.433 141 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 141 Y C -1.572 174.289 175.900 -0.064 0.000 1.026 141 Y CA -0.949 57.108 58.100 -0.071 0.000 1.037 141 Y CB 2.151 40.488 38.460 -0.205 0.000 1.245 141 Y HN 0.902 nan 8.280 nan 0.000 0.443 142 D N 1.828 121.789 120.400 -0.731 0.000 2.570 142 D HA 0.209 4.849 4.640 -0.000 0.000 0.244 142 D C -0.542 175.351 176.300 -0.679 0.000 1.178 142 D CA -0.687 53.043 54.000 -0.450 0.000 0.881 142 D CB 1.160 41.833 40.800 -0.212 0.000 1.453 142 D HN 0.422 nan 8.370 nan 0.000 0.447 143 D N -0.416 119.799 120.400 -0.308 0.000 2.338 143 D HA -0.090 4.550 4.640 -0.000 0.000 0.239 143 D C 0.870 177.027 176.300 -0.238 0.000 1.095 143 D CA 0.098 53.967 54.000 -0.219 0.000 0.888 143 D CB -0.031 40.735 40.800 -0.057 0.000 0.899 143 D HN 0.472 nan 8.370 nan 0.000 0.525 144 R N -0.632 119.678 120.500 -0.317 0.000 2.437 144 R HA 0.350 4.690 4.340 -0.000 0.000 0.257 144 R C 0.461 176.441 176.300 -0.533 0.000 0.927 144 R CA 0.207 56.051 56.100 -0.427 0.000 1.078 144 R CB 0.504 30.488 30.300 -0.526 0.000 1.161 144 R HN 0.237 nan 8.270 nan 0.000 0.529 145 G N -0.672 107.919 108.800 -0.349 0.000 2.726 145 G HA2 0.119 4.079 3.960 -0.000 0.000 0.198 145 G HA3 0.119 4.079 3.960 -0.000 0.000 0.198 145 G C -1.530 173.116 174.900 -0.423 0.000 1.195 145 G CA -0.708 44.023 45.100 -0.615 0.000 0.951 145 G HN 0.041 nan 8.290 nan 0.000 0.532 146 Y N 1.774 122.153 120.300 0.132 0.000 2.620 146 Y HA 0.459 5.009 4.550 0.000 0.000 0.330 146 Y C 0.971 176.905 175.900 0.057 0.000 1.186 146 Y CA 0.648 58.853 58.100 0.175 0.000 1.467 146 Y CB 0.578 39.154 38.460 0.194 0.000 1.262 146 Y HN 0.259 nan 8.280 nan 0.000 0.550 147 Q N 2.338 122.249 119.800 0.184 0.000 2.379 147 Q HA 0.649 4.989 4.340 -0.000 0.000 0.278 147 Q C -1.885 174.107 176.000 -0.014 0.000 1.068 147 Q CA -1.194 54.606 55.803 -0.005 0.000 0.816 147 Q CB 2.945 31.675 28.738 -0.013 0.000 1.387 147 Q HN 0.499 nan 8.270 nan 0.000 0.413 148 L N 2.012 123.112 121.223 -0.204 0.000 2.406 148 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 148 L C -1.955 174.824 176.870 -0.152 0.000 0.980 148 L CA -0.195 54.618 54.840 -0.045 0.000 0.831 148 L CB 1.260 43.339 42.059 0.034 0.000 1.253 148 L HN 0.589 nan 8.230 nan 0.000 0.406 149 Y N 1.607 122.092 120.300 0.309 0.000 2.633 149 Y HA 0.801 5.351 4.550 -0.000 0.000 0.339 149 Y C 0.109 176.328 175.900 0.532 0.000 1.045 149 Y CA -0.808 57.532 58.100 0.399 0.000 1.098 149 Y CB 2.560 41.168 38.460 0.247 0.000 1.296 149 Y HN 0.444 nan 8.280 nan 0.000 0.494 150 T N 1.248 116.256 114.554 0.757 0.000 2.993 150 T HA 0.606 4.956 4.350 -0.000 0.000 0.312 150 T C -1.539 173.500 174.700 0.565 0.000 1.115 150 T CA -0.717 61.717 62.100 0.556 0.000 1.027 150 T CB 0.680 69.772 68.868 0.373 0.000 1.116 150 T HN 0.735 nan 8.240 nan 0.000 0.464 151 S N 3.281 119.274 115.700 0.487 0.000 2.549 151 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 151 S C -0.787 173.943 174.600 0.216 0.000 1.109 151 S CA -0.942 57.504 58.200 0.410 0.000 0.905 151 S CB 1.596 65.109 63.200 0.522 0.000 1.081 151 S HN 0.915 nan 8.310 nan 0.000 0.477 152 N N 0.137 118.930 118.700 0.156 0.000 2.629 152 N HA 0.652 5.392 4.740 -0.000 0.000 0.279 152 N C -2.750 172.795 175.510 0.058 0.000 1.344 152 N CA -2.174 50.912 53.050 0.060 0.000 0.789 152 N CB 0.207 38.725 38.487 0.053 0.000 1.508 152 N HN 0.227 nan 8.380 nan 0.000 0.516 153 P HA -0.263 nan 4.420 nan 0.000 0.219 153 P C 0.829 178.166 177.300 0.061 0.000 1.149 153 P CA 1.998 65.124 63.100 0.043 0.000 0.835 153 P CB -0.013 31.701 31.700 0.025 0.000 0.778 154 S N -2.528 113.207 115.700 0.058 0.000 2.489 154 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 154 S C 1.747 176.396 174.600 0.082 0.000 0.995 154 S CA 0.786 59.020 58.200 0.057 0.000 0.934 154 S CB -1.117 62.113 63.200 0.049 0.000 0.771 154 S HN 0.311 nan 8.310 nan 0.000 0.522 155 G N 1.338 110.205 108.800 0.112 0.000 2.157 155 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 155 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 155 G C -0.153 174.854 174.900 0.179 0.000 0.982 155 G CA 0.064 45.248 45.100 0.139 0.000 0.650 155 G HN 0.703 nan 8.290 nan 0.000 0.527 156 N N -0.087 118.709 118.700 0.159 0.000 2.524 156 N HA 0.628 5.368 4.740 -0.000 0.000 0.283 156 N C -0.266 175.392 175.510 0.248 0.000 1.142 156 N CA -0.456 52.680 53.050 0.143 0.000 0.984 156 N CB 0.603 39.138 38.487 0.080 0.000 1.155 156 N HN 0.539 nan 8.380 nan 0.000 0.467 157 Y N -0.558 119.799 120.300 0.096 0.000 2.562 157 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 157 Y C -1.194 174.790 175.900 0.139 0.000 1.045 157 Y CA -0.885 57.303 58.100 0.147 0.000 1.028 157 Y CB 1.245 39.757 38.460 0.087 0.000 1.297 157 Y HN 0.435 nan 8.280 nan 0.000 0.463 158 T N -0.469 114.274 114.554 0.315 0.000 2.843 158 T HA 0.770 5.120 4.350 -0.000 0.000 0.302 158 T C -0.347 174.416 174.700 0.105 0.000 1.232 158 T CA -0.514 61.621 62.100 0.058 0.000 1.009 158 T CB 1.339 70.119 68.868 -0.147 0.000 1.254 158 T HN 1.316 nan 8.240 nan 0.000 0.504 159 G N -0.418 108.209 108.800 -0.289 0.000 2.389 159 G HA2 0.626 4.586 3.960 -0.000 0.000 0.317 159 G HA3 0.626 4.586 3.960 -0.000 0.000 0.317 159 G C -1.731 172.718 174.900 -0.753 0.000 1.137 159 G CA -0.941 43.891 45.100 -0.446 0.000 0.870 159 G HN 0.673 nan 8.290 nan 0.000 0.496 160 W N -0.158 121.027 121.300 -0.191 0.000 3.062 160 W HA 0.528 5.188 4.660 -0.000 0.000 0.336 160 W C 0.831 177.236 176.519 -0.190 0.000 1.224 160 W CA -0.882 56.367 57.345 -0.159 0.000 1.159 160 W CB 2.144 31.530 29.460 -0.124 0.000 1.454 160 W HN 0.464 nan 8.180 nan 0.000 0.569 161 K N 0.986 121.406 120.400 0.032 0.000 2.202 161 K HA 0.515 4.835 4.320 -0.000 0.000 0.201 161 K C 0.237 176.623 176.600 -0.357 0.000 1.051 161 K CA 0.638 56.814 56.287 -0.186 0.000 0.977 161 K CB 0.596 32.893 32.500 -0.338 0.000 0.792 161 K HN 0.312 nan 8.250 nan 0.000 0.469 162 A N 1.118 123.762 122.820 -0.293 0.000 2.517 162 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 162 A C -1.702 175.750 177.584 -0.221 0.000 1.050 162 A CA -0.597 51.272 52.037 -0.280 0.000 0.694 162 A CB 1.237 19.982 19.000 -0.426 0.000 1.277 162 A HN 0.101 nan 8.150 nan 0.000 0.400 163 I N 0.909 121.315 120.570 -0.274 0.000 3.066 163 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 163 I C -0.563 175.352 176.117 -0.337 0.000 1.366 163 I CA 0.333 61.344 61.300 -0.482 0.000 0.972 163 I CB 2.441 39.910 38.000 -0.885 0.000 1.307 163 I HN 1.124 nan 8.210 nan 0.000 0.470 164 S N 4.426 119.916 115.700 -0.350 0.000 2.569 164 S HA 0.961 5.431 4.470 -0.000 0.000 0.280 164 S C -1.027 173.441 174.600 -0.220 0.000 1.111 164 S CA -0.343 57.719 58.200 -0.229 0.000 0.887 164 S CB 1.583 64.679 63.200 -0.174 0.000 1.095 164 S HN 1.417 nan 8.310 nan 0.000 0.476 165 V N -1.632 118.187 119.914 -0.157 0.000 3.007 165 V HA 1.028 5.148 4.120 -0.000 0.000 0.311 165 V C 0.566 176.597 176.094 -0.105 0.000 1.120 165 V CA 0.143 62.363 62.300 -0.132 0.000 0.980 165 V CB 0.650 32.404 31.823 -0.115 0.000 1.033 165 V HN 2.364 nan 8.190 nan 0.000 0.429 166 G N 1.259 110.000 108.800 -0.098 0.000 2.464 166 G HA2 0.376 4.336 3.960 -0.000 0.000 0.216 166 G HA3 0.376 4.336 3.960 -0.000 0.000 0.216 166 G C 0.269 175.115 174.900 -0.089 0.000 1.186 166 G CA -0.110 44.939 45.100 -0.085 0.000 1.010 166 G HN 2.413 nan 8.290 nan 0.000 0.585 167 A N 0.114 122.893 122.820 -0.068 0.000 2.407 167 A HA 0.533 4.853 4.320 -0.000 0.000 0.248 167 A C 1.147 178.697 177.584 -0.056 0.000 1.082 167 A CA 1.001 53.002 52.037 -0.060 0.000 0.785 167 A CB -0.243 18.744 19.000 -0.022 0.000 1.020 167 A HN 1.940 nan 8.150 nan 0.000 0.489 168 N N 0.870 119.539 118.700 -0.052 0.000 2.707 168 N HA -0.193 4.547 4.740 -0.000 0.000 0.253 168 N C 0.943 176.419 175.510 -0.057 0.000 0.998 168 N CA 1.354 54.377 53.050 -0.044 0.000 0.751 168 N CB -1.850 36.621 38.487 -0.028 0.000 0.920 168 N HN 1.003 nan 8.380 nan 0.000 0.539 169 T N -4.710 109.799 114.554 -0.074 0.000 2.904 169 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 169 T C 1.845 176.495 174.700 -0.083 0.000 1.059 169 T CA 1.275 63.319 62.100 -0.094 0.000 1.137 169 T CB 0.042 68.838 68.868 -0.119 0.000 0.879 169 T HN 0.303 nan 8.240 nan 0.000 0.467 170 S N 1.784 117.446 115.700 -0.063 0.000 2.353 170 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 170 S C 2.465 177.042 174.600 -0.038 0.000 1.035 170 S CA 1.441 59.614 58.200 -0.046 0.000 1.025 170 S CB -0.974 62.207 63.200 -0.033 0.000 0.902 170 S HN 0.722 nan 8.310 nan 0.000 0.440 171 A N 1.387 124.187 122.820 -0.033 0.000 1.873 171 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 171 A C 2.504 180.071 177.584 -0.028 0.000 1.186 171 A CA 1.880 53.903 52.037 -0.023 0.000 0.616 171 A CB -1.461 17.529 19.000 -0.018 0.000 0.823 171 A HN 0.802 nan 8.150 nan 0.000 0.442 172 A N -1.259 121.536 122.820 -0.041 0.000 1.908 172 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 172 A C 2.156 179.705 177.584 -0.058 0.000 1.181 172 A CA 2.150 54.158 52.037 -0.049 0.000 0.627 172 A CB -0.511 18.449 19.000 -0.067 0.000 0.818 172 A HN 0.478 nan 8.150 nan 0.000 0.445 173 Q N -0.570 119.186 119.800 -0.075 0.000 2.050 173 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 173 Q C 2.177 178.155 176.000 -0.037 0.000 0.980 173 Q CA 2.316 58.070 55.803 -0.082 0.000 0.840 173 Q CB -0.970 27.708 28.738 -0.100 0.000 0.898 173 Q HN 0.612 nan 8.270 nan 0.000 0.424 174 T N 0.763 115.303 114.554 -0.023 0.000 2.720 174 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 174 T C 1.703 176.407 174.700 0.006 0.000 1.037 174 T CA 1.287 63.385 62.100 -0.003 0.000 1.144 174 T CB -0.243 68.624 68.868 -0.002 0.000 0.864 174 T HN 0.209 nan 8.240 nan 0.000 0.444 175 L N 0.168 121.392 121.223 0.002 0.000 2.056 175 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 175 L C 2.476 179.361 176.870 0.026 0.000 1.078 175 L CA 1.050 55.898 54.840 0.013 0.000 0.749 175 L CB -0.563 41.501 42.059 0.007 0.000 0.901 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 L N -0.555 120.676 121.223 0.014 0.000 2.056 176 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 176 L C 2.612 179.524 176.870 0.071 0.000 1.078 176 L CA 1.233 56.092 54.840 0.033 0.000 0.749 176 L CB -0.420 41.623 42.059 -0.027 0.000 0.901 176 L HN 0.346 nan 8.230 nan 0.000 0.433 177 Q N -0.279 119.548 119.800 0.044 0.000 2.437 177 Q HA -0.201 4.139 4.340 -0.000 0.000 0.210 177 Q C 2.100 178.149 176.000 0.081 0.000 0.972 177 Q CA 0.955 56.799 55.803 0.069 0.000 0.903 177 Q CB 0.140 28.906 28.738 0.046 0.000 0.967 177 Q HN 0.495 nan 8.270 nan 0.000 0.486 178 M N -0.793 118.847 119.600 0.067 0.000 2.447 178 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 178 M C 0.170 176.507 176.300 0.062 0.000 1.120 178 M CA 1.095 56.428 55.300 0.056 0.000 1.166 178 M CB 0.643 33.265 32.600 0.038 0.000 1.349 178 M HN 0.055 nan 8.290 nan 0.000 0.463 179 D N -0.913 119.535 120.400 0.079 0.000 2.441 179 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 179 D C -0.311 176.041 176.300 0.087 0.000 1.102 179 D CA 0.000 54.041 54.000 0.068 0.000 0.840 179 D CB 0.118 40.950 40.800 0.054 0.000 0.990 179 D HN 0.273 nan 8.370 nan 0.000 0.505 180 Y N 3.220 123.529 120.300 0.015 0.000 2.397 180 Y HA 0.140 4.690 4.550 -0.000 0.000 0.335 180 Y C 0.216 176.128 175.900 0.019 0.000 1.213 180 Y CA -0.264 57.847 58.100 0.018 0.000 1.391 180 Y CB 0.506 38.980 38.460 0.023 0.000 1.293 180 Y HN -0.228 nan 8.280 nan 0.000 0.557 181 K N 3.400 123.304 120.400 -0.827 0.000 2.553 181 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 181 K C -0.526 175.647 176.600 -0.711 0.000 0.953 181 K CA -0.840 55.129 56.287 -0.531 0.000 0.800 181 K CB 1.794 34.143 32.500 -0.252 0.000 1.243 181 K HN 0.435 nan 8.250 nan 0.000 0.435 182 D N 2.154 122.334 120.400 -0.368 0.000 2.218 182 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 182 D C 0.621 176.840 176.300 -0.135 0.000 1.007 182 D CA 2.385 56.291 54.000 -0.157 0.000 0.879 182 D CB -0.108 40.687 40.800 -0.008 0.000 0.918 182 D HN 0.873 nan 8.370 nan 0.000 0.449 183 D N -1.095 119.224 120.400 -0.136 0.000 2.434 183 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 183 D C 0.725 176.965 176.300 -0.100 0.000 1.166 183 D CA -0.193 53.758 54.000 -0.082 0.000 0.830 183 D CB -0.329 40.440 40.800 -0.051 0.000 0.960 183 D HN 0.114 nan 8.370 nan 0.000 0.497 184 M N 0.188 119.686 119.600 -0.170 0.000 2.131 184 M HA 0.114 4.594 4.480 -0.000 0.000 0.283 184 M C 0.581 176.846 176.300 -0.058 0.000 1.225 184 M CA 0.214 55.433 55.300 -0.134 0.000 1.153 184 M CB 0.605 33.093 32.600 -0.187 0.000 1.380 184 M HN -0.075 nan 8.290 nan 0.000 0.458 185 K N 0.183 120.564 120.400 -0.033 0.000 2.426 185 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 185 K C 0.270 176.871 176.600 0.001 0.000 0.941 185 K CA -0.413 55.865 56.287 -0.014 0.000 0.808 185 K CB 1.856 34.353 32.500 -0.006 0.000 1.265 185 K HN 0.516 nan 8.250 nan 0.000 0.432 186 V N 2.672 122.583 119.914 -0.006 0.000 2.277 186 V HA -0.363 3.757 4.120 -0.000 0.000 0.255 186 V C 1.249 177.380 176.094 0.062 0.000 1.074 186 V CA 2.709 65.018 62.300 0.016 0.000 1.058 186 V CB -0.453 31.380 31.823 0.016 0.000 0.656 186 V HN 0.767 nan 8.190 nan 0.000 0.449 187 D N -0.563 119.872 120.400 0.059 0.000 2.178 187 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 187 D C 1.861 178.198 176.300 0.061 0.000 0.974 187 D CA 1.201 55.243 54.000 0.071 0.000 0.841 187 D CB -0.317 40.514 40.800 0.051 0.000 0.953 187 D HN 0.478 nan 8.370 nan 0.000 0.478 188 D N 0.265 120.689 120.400 0.040 0.000 2.097 188 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 188 D C 2.090 178.424 176.300 0.056 0.000 0.984 188 D CA 1.276 55.295 54.000 0.032 0.000 0.826 188 D CB -0.454 40.347 40.800 0.002 0.000 0.973 188 D HN 0.172 nan 8.370 nan 0.000 0.460 189 A N 0.895 123.755 122.820 0.067 0.000 1.877 189 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 189 A C 2.387 180.045 177.584 0.123 0.000 1.186 189 A CA 0.938 53.032 52.037 0.095 0.000 0.620 189 A CB -0.797 18.253 19.000 0.084 0.000 0.822 189 A HN 0.190 nan 8.150 nan 0.000 0.443 190 I N -0.682 119.982 120.570 0.157 0.000 2.151 190 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 190 I C 2.629 178.875 176.117 0.215 0.000 1.080 190 I CA 2.079 63.544 61.300 0.275 0.000 1.339 190 I CB -0.394 37.761 38.000 0.259 0.000 1.039 190 I HN 0.542 nan 8.210 nan 0.000 0.409 191 E N 1.064 121.335 120.200 0.118 0.000 2.072 191 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 191 E C 2.411 179.062 176.600 0.084 0.000 0.985 191 E CA 0.871 57.317 56.400 0.077 0.000 0.801 191 E CB 0.025 29.754 29.700 0.048 0.000 0.750 191 E HN 0.428 nan 8.360 nan 0.000 0.452 192 L N 0.335 121.610 121.223 0.087 0.000 2.046 192 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 192 L C 2.448 179.368 176.870 0.084 0.000 1.077 192 L CA 1.473 56.362 54.840 0.081 0.000 0.747 192 L CB -0.474 41.643 42.059 0.096 0.000 0.896 192 L HN 0.236 nan 8.230 nan 0.000 0.432 193 A N 0.098 122.983 122.820 0.108 0.000 1.865 193 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 193 A C 2.148 179.808 177.584 0.128 0.000 1.191 193 A CA 1.706 53.801 52.037 0.096 0.000 0.623 193 A CB -0.814 18.239 19.000 0.089 0.000 0.826 193 A HN 0.477 nan 8.150 nan 0.000 0.444 194 L N -0.783 120.550 121.223 0.184 0.000 2.046 194 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 194 L C 2.593 179.507 176.870 0.073 0.000 1.077 194 L CA 1.329 56.249 54.840 0.135 0.000 0.747 194 L CB -0.438 41.665 42.059 0.073 0.000 0.896 194 L HN 0.264 nan 8.230 nan 0.000 0.432 195 K N -0.321 120.115 120.400 0.060 0.000 2.026 195 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 195 K C 2.109 178.729 176.600 0.034 0.000 1.048 195 K CA 1.747 58.058 56.287 0.040 0.000 0.929 195 K CB -0.797 31.725 32.500 0.037 0.000 0.713 195 K HN 0.307 nan 8.250 nan 0.000 0.439 196 T N 2.664 117.239 114.554 0.036 0.000 2.674 196 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 196 T C 2.109 176.818 174.700 0.015 0.000 1.039 196 T CA 1.097 63.209 62.100 0.020 0.000 1.150 196 T CB -0.314 68.560 68.868 0.011 0.000 0.864 196 T HN 0.092 nan 8.240 nan 0.000 0.427 197 L N 0.803 122.040 121.223 0.024 0.000 2.042 197 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 197 L C 2.897 179.780 176.870 0.021 0.000 1.076 197 L CA 1.052 55.904 54.840 0.020 0.000 0.749 197 L CB -0.613 41.470 42.059 0.039 0.000 0.893 197 L HN 0.274 nan 8.230 nan 0.000 0.432 198 S N -0.447 115.270 115.700 0.028 0.000 2.400 198 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 198 S C 1.838 176.447 174.600 0.016 0.000 1.025 198 S CA 1.436 59.650 58.200 0.023 0.000 0.993 198 S CB -0.006 63.209 63.200 0.025 0.000 0.808 198 S HN 0.372 nan 8.310 nan 0.000 0.478 199 K N 0.484 120.892 120.400 0.013 0.000 2.361 199 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 199 K C 0.981 177.584 176.600 0.004 0.000 1.032 199 K CA 0.524 56.816 56.287 0.009 0.000 1.048 199 K CB 0.485 32.991 32.500 0.009 0.000 0.842 199 K HN 0.500 nan 8.250 nan 0.000 0.526 203 D N 0.859 121.262 120.400 0.005 0.000 2.328 203 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 203 D C 1.090 177.393 176.300 0.004 0.000 1.072 203 D CA 0.354 54.357 54.000 0.006 0.000 0.850 203 D CB 0.622 41.428 40.800 0.009 0.000 0.922 203 D HN 0.291 nan 8.370 nan 0.000 0.516 204 S N 0.152 115.855 115.700 0.004 0.000 2.836 204 S HA 0.267 4.737 4.470 -0.000 0.000 0.164 204 S C 0.235 174.837 174.600 0.005 0.000 0.714 204 S CA -0.249 57.953 58.200 0.003 0.000 0.906 204 S CB 0.838 64.039 63.200 0.001 0.000 0.702 204 S HN 0.087 nan 8.310 nan 0.000 0.571 205 L N 2.901 124.139 121.223 0.025 0.000 2.529 205 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 205 L C -0.402 176.495 176.870 0.046 0.000 0.997 205 L CA -0.055 54.803 54.840 0.030 0.000 0.885 205 L CB 0.921 42.999 42.059 0.031 0.000 1.185 205 L HN 0.521 nan 8.230 nan 0.000 0.442 206 T N -0.375 114.207 114.554 0.047 0.000 2.912 206 T HA 0.266 4.616 4.350 -0.000 0.000 0.280 206 T C 1.130 175.892 174.700 0.103 0.000 0.989 206 T CA 0.167 62.326 62.100 0.098 0.000 0.995 206 T CB 0.666 69.583 68.868 0.082 0.000 1.077 206 T HN 0.481 nan 8.240 nan 0.000 0.531 207 Y N 0.723 121.025 120.300 0.004 0.000 2.293 207 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 207 Y C 1.851 177.762 175.900 0.019 0.000 1.137 207 Y CA 1.229 59.334 58.100 0.009 0.000 1.202 207 Y CB -1.165 37.298 38.460 0.006 0.000 0.990 207 Y HN 0.664 nan 8.280 nan 0.000 0.537 208 D N 0.914 120.729 120.400 -0.976 0.000 2.384 208 D HA -0.171 4.469 4.640 -0.000 0.000 0.222 208 D C 1.049 177.179 176.300 -0.283 0.000 0.976 208 D CA 0.718 54.282 54.000 -0.726 0.000 0.915 208 D CB -0.382 40.007 40.800 -0.685 0.000 0.896 208 D HN 0.502 nan 8.370 nan 0.000 0.523 209 R N -0.371 120.026 120.500 -0.171 0.000 2.546 209 R HA 0.421 4.761 4.340 -0.000 0.000 0.320 209 R C -0.105 176.178 176.300 -0.028 0.000 1.021 209 R CA -0.175 55.878 56.100 -0.078 0.000 1.088 209 R CB 0.774 31.044 30.300 -0.050 0.000 1.278 209 R HN 0.112 nan 8.270 nan 0.000 0.557 210 L N -0.036 121.180 121.223 -0.011 0.000 2.350 210 L HA 0.491 4.831 4.340 -0.000 0.000 0.260 210 L C -0.635 176.274 176.870 0.065 0.000 1.015 210 L CA -0.871 53.999 54.840 0.051 0.000 0.821 210 L CB 2.683 44.809 42.059 0.111 0.000 1.370 210 L HN -0.014 nan 8.230 nan 0.000 0.416 211 E N 1.100 121.349 120.200 0.081 0.000 2.275 211 E HA 0.500 4.850 4.350 -0.000 0.000 0.270 211 E C -1.814 174.829 176.600 0.072 0.000 0.882 211 E CA -0.501 55.931 56.400 0.053 0.000 0.758 211 E CB 3.080 32.758 29.700 -0.036 0.000 1.195 211 E HN 0.198 nan 8.360 nan 0.000 0.419 212 F N 1.349 121.195 119.950 -0.173 0.000 2.576 212 F HA 0.721 5.248 4.527 -0.000 0.000 0.313 212 F C -0.856 174.644 175.800 -0.499 0.000 1.078 212 F CA -0.393 57.356 58.000 -0.417 0.000 0.921 212 F CB 2.055 40.647 39.000 -0.681 0.000 1.232 212 F HN 0.549 nan 8.300 nan 0.000 0.459 213 A N 1.658 124.132 122.820 -0.576 0.000 2.574 213 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 213 A C -1.145 176.280 177.584 -0.266 0.000 1.062 213 A CA -0.445 51.415 52.037 -0.295 0.000 0.686 213 A CB 1.555 20.455 19.000 -0.168 0.000 1.285 213 A HN 0.790 nan 8.150 nan 0.000 0.403 214 T N -0.992 113.558 114.554 -0.008 0.000 2.909 214 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 214 T C -0.835 173.910 174.700 0.075 0.000 1.073 214 T CA -0.432 61.702 62.100 0.057 0.000 0.999 214 T CB 1.152 70.158 68.868 0.229 0.000 1.098 214 T HN 0.555 nan 8.240 nan 0.000 0.477 215 I N 2.577 123.193 120.570 0.078 0.000 2.437 215 I HA 0.448 4.618 4.170 -0.000 0.000 0.279 215 I C 0.540 176.771 176.117 0.191 0.000 1.028 215 I CA -0.741 60.640 61.300 0.136 0.000 1.142 215 I CB 1.171 39.289 38.000 0.197 0.000 1.266 215 I HN 0.534 nan 8.210 nan 0.000 0.461 216 R N 3.002 123.621 120.500 0.198 0.000 3.310 216 R HA 0.765 5.105 4.340 -0.000 0.000 0.214 216 R C 0.673 177.101 176.300 0.214 0.000 1.680 216 R CA -0.350 55.868 56.100 0.196 0.000 0.927 216 R CB 0.739 31.133 30.300 0.157 0.000 2.186 216 R HN 0.560 nan 8.270 nan 0.000 0.538 217 A N -0.126 122.703 122.820 0.016 0.000 1.975 217 A HA 0.096 4.416 4.320 -0.000 0.000 0.197 217 A C 1.017 178.601 177.584 -0.001 0.000 1.537 217 A CA 0.181 52.226 52.037 0.013 0.000 0.972 217 A CB -0.134 18.875 19.000 0.015 0.000 1.019 217 A HN 0.686 nan 8.150 nan 0.000 0.488 218 N N 0.464 119.156 118.700 -0.013 0.000 2.410 218 N HA 0.086 4.826 4.740 -0.000 0.000 0.231 218 N C 0.597 176.089 175.510 -0.030 0.000 1.172 218 N CA 0.630 53.667 53.050 -0.021 0.000 0.849 218 N CB -0.061 38.408 38.487 -0.030 0.000 1.116 218 N HN 0.562 nan 8.380 nan 0.000 0.485 219 E N -0.123 120.063 120.200 -0.022 0.000 3.213 219 E HA -0.365 3.985 4.350 -0.000 0.000 0.374 219 E C -1.102 175.467 176.600 -0.051 0.000 1.500 219 E CA 1.690 58.071 56.400 -0.031 0.000 1.497 219 E CB -0.614 29.089 29.700 0.006 0.000 1.692 219 E HN 0.350 nan 8.360 nan 0.000 0.494 220 Y N 0.698 121.003 120.300 0.008 0.000 2.380 220 Y HA 0.261 4.811 4.550 -0.000 0.000 0.320 220 Y C -1.442 174.503 175.900 0.075 0.000 1.272 220 Y CA -0.575 57.548 58.100 0.039 0.000 1.165 220 Y CB 0.757 39.238 38.460 0.035 0.000 1.319 220 Y HN 0.364 nan 8.280 nan 0.000 0.443 221 Q N 5.386 124.890 119.800 -0.494 0.000 2.230 221 Q HA 0.451 4.791 4.340 -0.000 0.000 0.253 221 Q C -1.273 174.289 176.000 -0.730 0.000 0.919 221 Q CA -1.021 54.548 55.803 -0.390 0.000 0.908 221 Q CB 2.224 30.846 28.738 -0.194 0.000 1.245 221 Q HN 0.494 nan 8.270 nan 0.000 0.437 222 K N 2.928 123.151 120.400 -0.295 0.000 2.668 222 K HA 0.306 4.626 4.320 -0.000 0.000 0.246 222 K C -1.537 175.176 176.600 0.187 0.000 0.976 222 K CA -0.566 55.658 56.287 -0.105 0.000 0.902 222 K CB 0.747 33.318 32.500 0.119 0.000 1.172 222 K HN 0.470 nan 8.250 nan 0.000 0.452 223 I N 5.639 126.283 120.570 0.123 0.000 2.308 223 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 223 I C 0.021 176.334 176.117 0.326 0.000 1.078 223 I CA -0.015 61.385 61.300 0.166 0.000 1.292 223 I CB -0.041 37.987 38.000 0.048 0.000 1.423 223 I HN 0.462 nan 8.210 nan 0.000 0.493 224 F N 5.325 125.324 119.950 0.081 0.000 2.629 224 F HA 0.015 4.542 4.527 -0.000 0.000 0.369 224 F C 1.191 177.035 175.800 0.072 0.000 1.125 224 F CA -0.181 57.876 58.000 0.095 0.000 1.330 224 F CB 0.396 39.482 39.000 0.143 0.000 1.071 224 F HN 0.363 nan 8.300 nan 0.000 0.595 225 K N 3.982 124.507 120.400 0.208 0.000 2.087 225 K HA 0.199 4.519 4.320 -0.000 0.000 0.255 225 K C -1.792 174.903 176.600 0.159 0.000 0.988 225 K CA -1.572 54.798 56.287 0.138 0.000 0.915 225 K CB 0.937 33.482 32.500 0.075 0.000 1.043 225 K HN 0.176 nan 8.250 nan 0.000 0.457 226 P HA -0.330 nan 4.420 nan 0.000 0.219 226 P C 1.283 178.716 177.300 0.222 0.000 1.159 226 P CA 1.565 64.813 63.100 0.247 0.000 0.944 226 P CB 0.207 32.049 31.700 0.236 0.000 0.792 227 Q N 0.174 120.032 119.800 0.096 0.000 2.077 227 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 227 Q C 1.999 177.982 176.000 -0.028 0.000 0.989 227 Q CA 2.088 57.878 55.803 -0.022 0.000 0.853 227 Q CB -1.010 27.711 28.738 -0.029 0.000 0.907 227 Q HN 0.363 nan 8.270 nan 0.000 0.418 228 E N -0.476 119.727 120.200 0.004 0.000 2.118 228 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 228 E C 2.041 178.674 176.600 0.054 0.000 0.992 228 E CA 1.386 57.765 56.400 -0.034 0.000 0.804 228 E CB -0.256 29.370 29.700 -0.122 0.000 0.741 228 E HN 0.485 nan 8.360 nan 0.000 0.458 229 I N 1.059 121.720 120.570 0.151 0.000 2.286 229 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 229 I C 2.617 178.763 176.117 0.048 0.000 1.104 229 I CA 0.900 62.282 61.300 0.137 0.000 1.397 229 I CB -0.239 37.883 38.000 0.202 0.000 1.072 229 I HN 0.006 nan 8.210 nan 0.000 0.417 230 K N 1.088 121.492 120.400 0.007 0.000 2.063 230 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 230 K C 1.573 178.102 176.600 -0.120 0.000 1.048 230 K CA 1.950 58.139 56.287 -0.163 0.000 0.928 230 K CB -0.012 32.166 32.500 -0.537 0.000 0.713 230 K HN 0.233 nan 8.250 nan 0.000 0.442 231 D N 0.899 121.240 120.400 -0.097 0.000 2.081 231 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 231 D C 1.815 178.076 176.300 -0.065 0.000 0.986 231 D CA 1.072 55.023 54.000 -0.082 0.000 0.837 231 D CB -0.432 40.320 40.800 -0.079 0.000 0.985 231 D HN 0.215 nan 8.370 nan 0.000 0.448 232 I N 0.495 121.030 120.570 -0.058 0.000 2.623 232 I HA -0.217 3.953 4.170 -0.000 0.000 0.261 232 I C 1.820 177.884 176.117 -0.089 0.000 1.204 232 I CA 0.786 62.045 61.300 -0.068 0.000 1.444 232 I CB -0.055 37.898 38.000 -0.078 0.000 1.094 232 I HN -0.065 nan 8.210 nan 0.000 0.451 233 L N -0.860 120.317 121.223 -0.077 0.000 2.131 233 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 233 L C 2.360 179.208 176.870 -0.037 0.000 1.087 233 L CA 1.427 56.234 54.840 -0.054 0.000 0.767 233 L CB -0.470 41.578 42.059 -0.017 0.000 0.917 233 L HN 0.119 nan 8.230 nan 0.000 0.441 234 V N -0.558 119.331 119.914 -0.043 0.000 2.323 234 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 234 V C 2.567 178.644 176.094 -0.029 0.000 1.041 234 V CA 1.166 63.444 62.300 -0.035 0.000 1.025 234 V CB -0.699 31.096 31.823 -0.045 0.000 0.656 234 V HN 0.336 nan 8.190 nan 0.000 0.451 235 K N 1.253 121.633 120.400 -0.033 0.000 2.020 235 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 235 K C 2.168 178.757 176.600 -0.018 0.000 1.050 235 K CA 2.206 58.478 56.287 -0.025 0.000 0.929 235 K CB -1.738 30.746 32.500 -0.026 0.000 0.714 235 K HN 0.688 nan 8.250 nan 0.000 0.443 236 T N -1.830 112.712 114.554 -0.021 0.000 3.139 236 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 236 T C 1.206 175.903 174.700 -0.006 0.000 1.164 236 T CA 0.891 62.984 62.100 -0.011 0.000 1.075 236 T CB -0.487 68.372 68.868 -0.014 0.000 0.904 236 T HN 0.456 nan 8.240 nan 0.000 0.540 237 G N 1.007 109.801 108.800 -0.010 0.000 2.165 237 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 237 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 237 G C 0.437 175.335 174.900 -0.002 0.000 1.035 237 G CA 0.076 45.172 45.100 -0.005 0.000 0.744 237 G HN 0.515 nan 8.290 nan 0.000 0.501 238 I N 0.112 120.680 120.570 -0.004 0.000 4.187 238 I HA 0.126 4.296 4.170 -0.000 0.000 0.326 238 I C 1.532 177.651 176.117 0.004 0.000 1.302 238 I CA 1.334 62.636 61.300 0.003 0.000 1.196 238 I CB -1.298 36.706 38.000 0.006 0.000 1.095 238 I HN 0.305 nan 8.210 nan 0.000 0.411 239 T N 0.000 114.551 114.554 -0.005 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 239 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658