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 3k9g_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPKIITIASI KGGVGKSTSA IILATLLSKN NKVLLIDMDT QASITSYFYE DATA SEQUENCE KIEKLGINFT KFNIYEILKE NVDIDSTIIN VDNNLDLIPS YLTLHNFSED DATA SEQUENCE KIEHKDFLLK TSLGTLYYKY DYIVIDTNPS LDVTLKNALL CSDYVIIPMT DATA SEQUENCE AEKWAVESLD LFNFFVRKLN LFLPIFLIIT RFKKNRTHKT LFEILKTKDR DATA SEQUENCE FLGTISEXXX XXXXXXXXXX XXXNKDYIKE YENILEIFLK KI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.594 176.600 -0.009 0.000 0.988 5 K CA 0.000 56.289 56.287 0.003 0.000 0.838 5 K CB 0.000 32.505 32.500 0.009 0.000 1.064 6 P HA 0.266 nan 4.420 nan 0.000 0.269 6 P C -0.859 176.431 177.300 -0.017 0.000 1.209 6 P CA -0.167 62.929 63.100 -0.008 0.000 0.776 6 P CB 0.523 32.270 31.700 0.078 0.000 0.876 7 K N 2.180 122.523 120.400 -0.095 0.000 2.297 7 K HA 0.382 4.702 4.320 -0.000 0.000 0.286 7 K C 0.042 176.765 176.600 0.206 0.000 1.053 7 K CA -0.289 56.040 56.287 0.070 0.000 0.940 7 K CB 0.479 33.029 32.500 0.082 0.000 1.019 7 K HN 0.430 nan 8.250 nan 0.000 0.475 8 I N 5.422 126.120 120.570 0.213 0.000 2.330 8 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 8 I C -0.257 176.020 176.117 0.266 0.000 1.001 8 I CA -0.715 60.702 61.300 0.195 0.000 1.193 8 I CB 0.928 38.996 38.000 0.113 0.000 1.345 8 I HN 0.392 nan 8.210 nan 0.000 0.461 9 I N 5.423 126.151 120.570 0.262 0.000 2.389 9 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 9 I C 0.111 176.317 176.117 0.149 0.000 0.999 9 I CA -0.300 61.154 61.300 0.256 0.000 1.129 9 I CB 1.878 39.995 38.000 0.195 0.000 1.288 9 I HN 0.445 nan 8.210 nan 0.000 0.444 10 T N 6.773 121.422 114.554 0.158 0.000 2.771 10 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 10 T C 0.093 174.848 174.700 0.091 0.000 0.954 10 T CA -0.256 61.919 62.100 0.125 0.000 1.045 10 T CB 0.539 69.505 68.868 0.163 0.000 0.917 10 T HN 0.178 nan 8.240 nan 0.000 0.484 11 I N 3.684 124.282 120.570 0.047 0.000 2.304 11 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 11 I C 0.446 176.575 176.117 0.019 0.000 1.018 11 I CA -0.744 60.560 61.300 0.007 0.000 1.260 11 I CB 0.180 38.167 38.000 -0.021 0.000 1.390 11 I HN 0.638 nan 8.210 nan 0.000 0.475 12 A N 4.781 127.592 122.820 -0.015 0.000 2.469 12 A HA 0.875 5.195 4.320 -0.000 0.000 0.299 12 A C -0.524 176.992 177.584 -0.114 0.000 1.098 12 A CA -0.600 51.425 52.037 -0.020 0.000 0.737 12 A CB 2.122 21.156 19.000 0.057 0.000 1.312 12 A HN 0.601 nan 8.150 nan 0.000 0.414 13 S N 0.043 115.708 115.700 -0.058 0.000 2.548 13 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 13 S C 0.042 174.649 174.600 0.012 0.000 1.150 13 S CA -0.077 58.080 58.200 -0.071 0.000 0.907 13 S CB 0.783 63.961 63.200 -0.038 0.000 1.108 13 S HN 1.486 nan 8.310 nan 0.000 0.459 14 I N 0.229 120.824 120.570 0.041 0.000 3.793 14 I HA 0.483 4.653 4.170 -0.000 0.000 0.315 14 I C 0.406 176.544 176.117 0.036 0.000 1.275 14 I CA -0.424 60.909 61.300 0.056 0.000 1.214 14 I CB -0.783 37.265 38.000 0.079 0.000 1.018 14 I HN 0.479 nan 8.210 nan 0.000 0.439 15 K N 1.887 122.307 120.400 0.032 0.000 2.185 15 K HA 0.721 5.041 4.320 -0.000 0.000 0.269 15 K C 0.247 176.864 176.600 0.027 0.000 0.987 15 K CA -0.085 56.224 56.287 0.036 0.000 0.865 15 K CB 0.841 33.370 32.500 0.048 0.000 1.090 15 K HN 0.401 nan 8.250 nan 0.000 0.450 16 G N -0.715 108.101 108.800 0.027 0.000 2.539 16 G HA2 0.491 4.451 3.960 -0.000 0.000 0.258 16 G HA3 0.491 4.451 3.960 -0.000 0.000 0.258 16 G C 1.089 176.004 174.900 0.024 0.000 1.202 16 G CA 0.525 45.639 45.100 0.023 0.000 0.851 16 G HN 2.014 nan 8.290 nan 0.000 0.556 17 G N -1.271 107.541 108.800 0.020 0.000 2.132 17 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.228 17 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.228 17 G C 0.663 175.579 174.900 0.025 0.000 1.000 17 G CA 0.791 45.903 45.100 0.021 0.000 0.693 17 G HN 2.038 nan 8.290 nan 0.000 0.515 18 V N -2.628 117.301 119.914 0.025 0.000 3.214 18 V HA 0.663 4.783 4.120 -0.000 0.000 0.330 18 V C 1.615 177.729 176.094 0.034 0.000 1.403 18 V CA 0.587 62.906 62.300 0.031 0.000 1.143 18 V CB 0.009 31.848 31.823 0.028 0.000 1.098 18 V HN 2.122 nan 8.190 nan 0.000 0.463 19 G N 1.674 110.491 108.800 0.028 0.000 2.323 19 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.292 19 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.292 19 G C 0.820 175.733 174.900 0.021 0.000 1.040 19 G CA 1.072 46.189 45.100 0.029 0.000 0.942 19 G HN 0.743 nan 8.290 nan 0.000 0.506 20 K N -0.259 120.144 120.400 0.005 0.000 1.985 20 K HA -0.070 4.250 4.320 -0.000 0.000 0.210 20 K C 2.617 179.201 176.600 -0.027 0.000 1.047 20 K CA 1.846 58.129 56.287 -0.006 0.000 0.932 20 K CB -0.292 32.204 32.500 -0.007 0.000 0.716 20 K HN 0.356 nan 8.250 nan 0.000 0.439 21 S N 0.152 115.829 115.700 -0.038 0.000 2.406 21 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 21 S C 1.870 176.391 174.600 -0.133 0.000 1.020 21 S CA 1.511 59.670 58.200 -0.069 0.000 0.965 21 S CB -0.252 62.916 63.200 -0.054 0.000 0.798 21 S HN 0.435 nan 8.310 nan 0.000 0.488 22 T N 2.259 116.736 114.554 -0.128 0.000 2.684 22 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 22 T C 2.146 176.698 174.700 -0.245 0.000 1.036 22 T CA 1.587 63.568 62.100 -0.198 0.000 1.148 22 T CB -0.410 68.390 68.868 -0.114 0.000 0.863 22 T HN 0.352 nan 8.240 nan 0.000 0.436 23 S N 1.308 116.943 115.700 -0.109 0.000 2.370 23 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 23 S C 2.563 177.073 174.600 -0.151 0.000 1.033 23 S CA 1.007 59.169 58.200 -0.062 0.000 1.011 23 S CB -0.575 62.696 63.200 0.118 0.000 0.852 23 S HN 0.599 nan 8.310 nan 0.000 0.457 24 A N 1.289 124.036 122.820 -0.122 0.000 1.902 24 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 24 A C 2.090 179.589 177.584 -0.142 0.000 1.181 24 A CA 1.311 53.281 52.037 -0.111 0.000 0.623 24 A CB -0.703 18.254 19.000 -0.070 0.000 0.818 24 A HN 0.470 nan 8.150 nan 0.000 0.443 25 I N -0.338 120.110 120.570 -0.204 0.000 2.179 25 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 25 I C 2.320 178.293 176.117 -0.241 0.000 1.088 25 I CA 1.345 62.507 61.300 -0.230 0.000 1.357 25 I CB -0.247 37.458 38.000 -0.491 0.000 1.051 25 I HN 0.311 nan 8.210 nan 0.000 0.409 26 I N 0.097 120.449 120.570 -0.363 0.000 2.202 26 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 26 I C 2.410 178.360 176.117 -0.277 0.000 1.091 26 I CA 1.363 62.418 61.300 -0.409 0.000 1.368 26 I CB -0.340 37.168 38.000 -0.821 0.000 1.058 26 I HN 0.171 nan 8.210 nan 0.000 0.410 27 L N 0.705 121.781 121.223 -0.244 0.000 2.012 27 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 27 L C 2.890 179.667 176.870 -0.155 0.000 1.073 27 L CA 1.484 56.227 54.840 -0.161 0.000 0.748 27 L CB -0.795 41.171 42.059 -0.156 0.000 0.891 27 L HN 0.246 nan 8.230 nan 0.000 0.431 28 A N -0.446 122.294 122.820 -0.133 0.000 1.902 28 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 28 A C 2.367 179.909 177.584 -0.068 0.000 1.181 28 A CA 2.372 54.351 52.037 -0.096 0.000 0.623 28 A CB -0.946 18.020 19.000 -0.058 0.000 0.818 28 A HN 0.406 nan 8.150 nan 0.000 0.443 29 T N 0.502 115.021 114.554 -0.059 0.000 2.746 29 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 29 T C 1.797 176.474 174.700 -0.038 0.000 1.039 29 T CA 1.426 63.513 62.100 -0.022 0.000 1.142 29 T CB -0.367 68.496 68.868 -0.010 0.000 0.866 29 T HN 0.373 nan 8.240 nan 0.000 0.444 30 L N 0.354 121.535 121.223 -0.070 0.000 2.046 30 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 30 L C 2.455 179.283 176.870 -0.070 0.000 1.077 30 L CA 1.103 55.907 54.840 -0.061 0.000 0.747 30 L CB -0.584 41.437 42.059 -0.064 0.000 0.896 30 L HN 0.250 nan 8.230 nan 0.000 0.432 31 L N -0.273 120.880 121.223 -0.117 0.000 2.191 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 31 L C 2.730 179.573 176.870 -0.045 0.000 1.103 31 L CA 1.352 56.096 54.840 -0.160 0.000 0.769 31 L CB -0.495 41.361 42.059 -0.339 0.000 0.908 31 L HN 0.393 nan 8.230 nan 0.000 0.438 32 S N -1.170 114.521 115.700 -0.016 0.000 2.515 32 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 32 S C 1.815 176.433 174.600 0.030 0.000 0.987 32 S CA 0.265 58.482 58.200 0.028 0.000 0.936 32 S CB -0.105 63.111 63.200 0.027 0.000 0.766 32 S HN 0.276 nan 8.310 nan 0.000 0.528 33 K N 1.810 122.219 120.400 0.015 0.000 2.155 33 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 33 K C 0.413 177.028 176.600 0.026 0.000 1.052 33 K CA 1.017 57.314 56.287 0.017 0.000 0.948 33 K CB -0.454 32.050 32.500 0.007 0.000 0.728 33 K HN 0.571 nan 8.250 nan 0.000 0.448 34 N N -0.095 118.626 118.700 0.035 0.000 2.184 34 N HA 0.098 4.838 4.740 -0.000 0.000 0.234 34 N C -0.853 174.704 175.510 0.079 0.000 1.282 34 N CA -0.186 52.892 53.050 0.047 0.000 0.877 34 N CB 0.746 39.258 38.487 0.041 0.000 1.184 34 N HN 0.019 nan 8.380 nan 0.000 0.510 35 N N 0.034 118.794 118.700 0.101 0.000 2.610 35 N HA 0.339 5.079 4.740 -0.000 0.000 0.264 35 N C -1.042 174.560 175.510 0.152 0.000 1.348 35 N CA -0.542 52.604 53.050 0.161 0.000 0.819 35 N CB 1.249 39.920 38.487 0.307 0.000 1.521 35 N HN -0.030 nan 8.380 nan 0.000 0.497 36 K N 0.426 120.928 120.400 0.168 0.000 2.248 36 K HA 0.614 4.933 4.320 -0.000 0.000 0.281 36 K C -0.487 176.310 176.600 0.328 0.000 1.054 36 K CA -0.547 55.855 56.287 0.190 0.000 0.903 36 K CB 0.443 33.003 32.500 0.100 0.000 1.077 36 K HN 0.364 nan 8.250 nan 0.000 0.474 37 V N 2.613 122.703 119.914 0.292 0.000 2.588 37 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 37 V C -0.920 175.175 176.094 0.001 0.000 1.042 37 V CA -1.010 61.404 62.300 0.190 0.000 0.877 37 V CB 1.514 33.398 31.823 0.101 0.000 0.996 37 V HN 0.832 nan 8.190 nan 0.000 0.425 38 L N 5.324 126.365 121.223 -0.304 0.000 2.296 38 L HA 0.692 5.032 4.340 -0.000 0.000 0.286 38 L C -0.946 175.779 176.870 -0.241 0.000 1.023 38 L CA -0.328 54.200 54.840 -0.520 0.000 0.812 38 L CB 1.420 42.828 42.059 -1.085 0.000 1.223 38 L HN 0.610 nan 8.230 nan 0.000 0.421 39 L N 6.606 127.723 121.223 -0.178 0.000 2.282 39 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 39 L C -0.749 176.064 176.870 -0.095 0.000 1.033 39 L CA -0.015 54.763 54.840 -0.104 0.000 0.807 39 L CB 1.000 43.012 42.059 -0.078 0.000 1.209 39 L HN 0.522 nan 8.230 nan 0.000 0.423 40 I N 4.302 124.836 120.570 -0.059 0.000 2.355 40 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 40 I C -0.484 175.628 176.117 -0.009 0.000 0.999 40 I CA -0.678 60.600 61.300 -0.038 0.000 1.163 40 I CB 1.486 39.466 38.000 -0.033 0.000 1.316 40 I HN 0.488 nan 8.210 nan 0.000 0.454 41 D N 8.148 128.549 120.400 0.003 0.000 2.402 41 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 41 D C 0.165 176.472 176.300 0.012 0.000 1.226 41 D CA 0.061 54.071 54.000 0.016 0.000 0.918 41 D CB 0.739 41.559 40.800 0.033 0.000 1.043 41 D HN 0.430 nan 8.370 nan 0.000 0.506 42 M N 2.209 121.813 119.600 0.007 0.000 2.866 42 M HA 0.121 4.601 4.480 -0.000 0.000 0.319 42 M C -0.093 176.203 176.300 -0.007 0.000 1.244 42 M CA -0.403 54.896 55.300 -0.001 0.000 0.974 42 M CB 0.456 33.059 32.600 0.006 0.000 1.291 42 M HN 0.112 nan 8.290 nan 0.000 0.513 43 D N 0.656 121.048 120.400 -0.014 0.000 2.303 43 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 43 D C 1.203 177.457 176.300 -0.076 0.000 1.068 43 D CA 0.039 54.019 54.000 -0.032 0.000 0.830 43 D CB 1.717 42.508 40.800 -0.014 0.000 1.109 43 D HN 0.303 nan 8.370 nan 0.000 0.496 44 T N 1.441 115.901 114.554 -0.158 0.000 2.778 44 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 44 T C 1.347 175.931 174.700 -0.193 0.000 1.050 44 T CA 1.071 62.968 62.100 -0.339 0.000 1.137 44 T CB 0.001 68.406 68.868 -0.770 0.000 0.860 44 T HN 0.330 nan 8.240 nan 0.000 0.468 45 Q N 1.126 120.878 119.800 -0.081 0.000 2.369 45 Q HA 0.332 4.672 4.340 -0.000 0.000 0.206 45 Q C 1.789 177.788 176.000 -0.001 0.000 0.963 45 Q CA 0.841 56.637 55.803 -0.012 0.000 0.894 45 Q CB -0.666 28.075 28.738 0.005 0.000 0.965 45 Q HN 0.859 nan 8.270 nan 0.000 0.475 46 A N 0.461 123.278 122.820 -0.005 0.000 2.791 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.292 46 A C 1.495 179.096 177.584 0.029 0.000 1.487 46 A CA 0.816 52.865 52.037 0.020 0.000 0.760 46 A CB -2.109 16.917 19.000 0.043 0.000 1.031 46 A HN 0.327 nan 8.150 nan 0.000 0.503 47 S N -0.764 114.948 115.700 0.021 0.000 2.382 47 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 47 S C 1.743 176.372 174.600 0.049 0.000 1.027 47 S CA 1.461 59.677 58.200 0.026 0.000 0.991 47 S CB -0.294 62.908 63.200 0.004 0.000 0.823 47 S HN 0.717 nan 8.310 nan 0.000 0.469 48 I N 1.519 122.121 120.570 0.054 0.000 2.252 48 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 48 I C 2.494 178.750 176.117 0.232 0.000 1.102 48 I CA 1.091 62.459 61.300 0.113 0.000 1.385 48 I CB -0.732 37.341 38.000 0.122 0.000 1.064 48 I HN 0.253 nan 8.210 nan 0.000 0.414 49 T N -0.354 114.286 114.554 0.143 0.000 2.746 49 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 49 T C 2.104 176.866 174.700 0.102 0.000 1.039 49 T CA 1.852 64.008 62.100 0.093 0.000 1.142 49 T CB -0.255 68.594 68.868 -0.033 0.000 0.866 49 T HN 0.327 nan 8.240 nan 0.000 0.444 50 S N 0.085 115.835 115.700 0.083 0.000 2.368 50 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 50 S C 1.868 176.528 174.600 0.100 0.000 1.030 50 S CA 1.226 59.473 58.200 0.078 0.000 0.999 50 S CB -0.616 62.603 63.200 0.033 0.000 0.844 50 S HN 0.600 nan 8.310 nan 0.000 0.459 51 Y N 0.791 121.050 120.300 -0.068 0.000 2.151 51 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 51 Y C 1.366 177.095 175.900 -0.285 0.000 1.166 51 Y CA 2.007 59.969 58.100 -0.230 0.000 1.163 51 Y CB -0.421 37.794 38.460 -0.409 0.000 0.974 51 Y HN 0.367 nan 8.280 nan 0.000 0.511 52 F N -1.559 118.461 119.950 0.116 0.000 2.732 52 F HA 0.049 4.576 4.527 -0.000 0.000 0.303 52 F C 1.698 177.487 175.800 -0.018 0.000 1.110 52 F CA -0.262 57.745 58.000 0.012 0.000 1.355 52 F CB -0.943 38.091 39.000 0.057 0.000 1.081 52 F HN 0.118 nan 8.300 nan 0.000 0.565 53 Y N 1.877 122.194 120.300 0.029 0.000 2.151 53 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 53 Y C 2.360 178.282 175.900 0.036 0.000 1.166 53 Y CA 2.345 60.448 58.100 0.006 0.000 1.163 53 Y CB -0.726 37.744 38.460 0.016 0.000 0.974 53 Y HN 0.209 nan 8.280 nan 0.000 0.511 54 E N 0.511 120.695 120.200 -0.027 0.000 2.033 54 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 54 E C 2.250 178.774 176.600 -0.127 0.000 1.011 54 E CA 2.921 59.261 56.400 -0.101 0.000 0.815 54 E CB -1.464 28.209 29.700 -0.045 0.000 0.755 54 E HN 0.620 nan 8.360 nan 0.000 0.451 55 K N 0.328 120.702 120.400 -0.044 0.000 2.063 55 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 55 K C 2.338 178.901 176.600 -0.060 0.000 1.048 55 K CA 1.523 57.798 56.287 -0.019 0.000 0.928 55 K CB -0.794 31.745 32.500 0.064 0.000 0.713 55 K HN 0.562 nan 8.250 nan 0.000 0.442 56 I N 0.479 120.996 120.570 -0.088 0.000 2.286 56 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 56 I C 2.823 178.867 176.117 -0.122 0.000 1.115 56 I CA 1.527 62.774 61.300 -0.089 0.000 1.392 56 I CB -0.049 37.895 38.000 -0.094 0.000 1.065 56 I HN 0.559 nan 8.210 nan 0.000 0.418 57 E N 1.631 121.642 120.200 -0.315 0.000 2.047 57 E HA -0.269 4.080 4.350 -0.000 0.000 0.191 57 E C 2.512 179.040 176.600 -0.120 0.000 0.987 57 E CA 1.794 58.024 56.400 -0.283 0.000 0.799 57 E CB 0.035 29.451 29.700 -0.473 0.000 0.752 57 E HN 0.420 nan 8.360 nan 0.000 0.449 58 K N 0.930 121.267 120.400 -0.105 0.000 2.113 58 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 58 K C 2.029 178.607 176.600 -0.036 0.000 1.047 58 K CA 1.680 57.934 56.287 -0.055 0.000 0.928 58 K CB -1.041 31.432 32.500 -0.046 0.000 0.716 58 K HN 0.195 nan 8.250 nan 0.000 0.446 59 L N -0.659 120.544 121.223 -0.034 0.000 2.552 59 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 59 L C 1.667 178.533 176.870 -0.006 0.000 1.146 59 L CA 0.462 55.290 54.840 -0.019 0.000 0.858 59 L CB -0.200 41.847 42.059 -0.019 0.000 0.969 59 L HN 0.602 nan 8.230 nan 0.000 0.451 60 G N 1.155 109.954 108.800 -0.003 0.000 2.273 60 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 60 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 60 G C 0.185 175.111 174.900 0.043 0.000 1.047 60 G CA -0.255 44.854 45.100 0.015 0.000 0.869 60 G HN 0.154 nan 8.290 nan 0.000 0.502 61 I N 0.550 121.168 120.570 0.081 0.000 2.496 61 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 61 I C 0.802 177.024 176.117 0.174 0.000 1.080 61 I CA -0.987 60.394 61.300 0.135 0.000 1.404 61 I CB 1.002 39.103 38.000 0.168 0.000 1.403 61 I HN 0.195 nan 8.210 nan 0.000 0.539 62 N N 6.563 125.355 118.700 0.153 0.000 2.895 62 N HA 0.017 4.757 4.740 -0.000 0.000 0.277 62 N C 0.755 176.315 175.510 0.082 0.000 1.185 62 N CA -0.345 52.735 53.050 0.049 0.000 1.106 62 N CB -0.344 38.198 38.487 0.091 0.000 1.422 62 N HN 0.413 nan 8.380 nan 0.000 0.521 63 F N -0.247 119.733 119.950 0.049 0.000 2.771 63 F HA 0.170 4.697 4.527 -0.000 0.000 0.299 63 F C 1.519 177.186 175.800 -0.222 0.000 1.177 63 F CA -0.169 57.841 58.000 0.016 0.000 1.450 63 F CB -0.761 38.286 39.000 0.078 0.000 1.114 63 F HN 0.041 nan 8.300 nan 0.000 0.587 64 T N 0.465 114.597 114.554 -0.703 0.000 2.759 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 64 T C 2.176 176.634 174.700 -0.404 0.000 1.042 64 T CA 2.462 64.070 62.100 -0.821 0.000 1.140 64 T CB -0.279 68.209 68.868 -0.633 0.000 0.864 64 T HN 0.596 nan 8.240 nan 0.000 0.455 65 K N 0.231 120.440 120.400 -0.319 0.000 2.313 65 K HA 0.340 4.660 4.320 -0.000 0.000 0.197 65 K C 0.550 176.849 176.600 -0.502 0.000 1.061 65 K CA 0.197 56.210 56.287 -0.457 0.000 0.980 65 K CB -0.027 32.050 32.500 -0.706 0.000 0.888 65 K HN 0.346 nan 8.250 nan 0.000 0.502 66 F N 2.114 122.067 119.950 0.004 0.000 2.307 66 F HA 0.405 4.932 4.527 -0.000 0.000 0.369 66 F C 0.048 175.903 175.800 0.092 0.000 1.076 66 F CA -1.443 56.583 58.000 0.043 0.000 1.149 66 F CB 0.614 39.638 39.000 0.040 0.000 1.410 66 F HN 0.509 nan 8.300 nan 0.000 0.481 67 N N 0.352 119.182 118.700 0.216 0.000 3.020 67 N HA 0.289 5.029 4.740 -0.000 0.000 0.248 67 N C 0.178 175.774 175.510 0.144 0.000 1.480 67 N CA -0.814 52.357 53.050 0.202 0.000 0.874 67 N CB 0.510 39.153 38.487 0.259 0.000 1.433 67 N HN 0.107 nan 8.380 nan 0.000 0.530 68 I N -0.358 120.285 120.570 0.122 0.000 2.264 68 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 68 I C 1.571 177.711 176.117 0.038 0.000 1.111 68 I CA 1.414 62.748 61.300 0.056 0.000 1.382 68 I CB -0.593 37.423 38.000 0.027 0.000 1.060 68 I HN 0.701 nan 8.210 nan 0.000 0.418 69 Y N 1.606 121.881 120.300 -0.042 0.000 2.181 69 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 69 Y C 2.322 178.196 175.900 -0.043 0.000 1.146 69 Y CA 1.854 59.903 58.100 -0.086 0.000 1.164 69 Y CB -0.317 38.145 38.460 0.003 0.000 0.982 69 Y HN 0.231 nan 8.280 nan 0.000 0.515 70 E N 0.288 120.449 120.200 -0.065 0.000 2.204 70 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 70 E C 2.360 178.894 176.600 -0.110 0.000 0.989 70 E CA 1.270 57.586 56.400 -0.141 0.000 0.824 70 E CB -0.303 29.362 29.700 -0.059 0.000 0.756 70 E HN 0.604 nan 8.360 nan 0.000 0.477 71 I N 0.591 121.127 120.570 -0.056 0.000 2.202 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 71 I C 2.359 178.428 176.117 -0.080 0.000 1.091 71 I CA 0.861 62.139 61.300 -0.036 0.000 1.368 71 I CB -0.307 37.690 38.000 -0.006 0.000 1.058 71 I HN 0.048 nan 8.210 nan 0.000 0.410 72 L N 0.500 121.630 121.223 -0.155 0.000 2.131 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 72 L C 2.167 178.974 176.870 -0.104 0.000 1.092 72 L CA 1.056 55.794 54.840 -0.171 0.000 0.759 72 L CB -0.503 41.285 42.059 -0.452 0.000 0.903 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 K N 0.467 120.733 120.400 -0.222 0.000 2.487 73 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 73 K C 0.176 176.724 176.600 -0.087 0.000 1.027 73 K CA 0.158 56.339 56.287 -0.178 0.000 1.054 73 K CB 0.028 32.303 32.500 -0.375 0.000 0.824 73 K HN 0.319 nan 8.250 nan 0.000 0.510 74 E N -0.166 119.998 120.200 -0.061 0.000 2.586 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.259 74 E C 0.020 176.603 176.600 -0.029 0.000 1.107 74 E CA 0.590 56.975 56.400 -0.024 0.000 0.754 74 E CB -1.914 27.785 29.700 -0.001 0.000 1.335 74 E HN 0.491 nan 8.360 nan 0.000 0.411 75 N N -0.285 118.381 118.700 -0.056 0.000 2.392 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 75 N C 0.364 175.859 175.510 -0.026 0.000 1.066 75 N CA 0.712 53.731 53.050 -0.051 0.000 0.895 75 N CB 0.785 39.222 38.487 -0.085 0.000 0.988 75 N HN 0.162 nan 8.380 nan 0.000 0.457 76 V N -2.322 117.595 119.914 0.004 0.000 3.159 76 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 76 V C -1.380 174.771 176.094 0.094 0.000 1.190 76 V CA -1.219 61.133 62.300 0.085 0.000 1.037 76 V CB 2.036 33.961 31.823 0.171 0.000 1.060 76 V HN -0.207 nan 8.190 nan 0.000 0.437 77 D N 0.648 121.121 120.400 0.121 0.000 2.302 77 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 77 D C 0.998 177.350 176.300 0.087 0.000 1.094 77 D CA 0.210 54.260 54.000 0.083 0.000 0.897 77 D CB 1.566 42.405 40.800 0.065 0.000 1.200 77 D HN 0.734 nan 8.370 nan 0.000 0.429 78 I N 2.544 123.152 120.570 0.064 0.000 2.151 78 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 78 I C 1.275 177.425 176.117 0.054 0.000 1.080 78 I CA 1.535 62.871 61.300 0.060 0.000 1.339 78 I CB 0.074 38.105 38.000 0.053 0.000 1.039 78 I HN 0.507 nan 8.210 nan 0.000 0.409 79 D N 0.235 120.661 120.400 0.043 0.000 2.182 79 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 79 D C 2.266 178.555 176.300 -0.019 0.000 0.986 79 D CA 1.789 55.803 54.000 0.024 0.000 0.847 79 D CB -0.063 40.747 40.800 0.017 0.000 0.942 79 D HN 0.525 nan 8.370 nan 0.000 0.467 80 S N -0.061 115.619 115.700 -0.032 0.000 2.555 80 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 80 S C 1.836 176.303 174.600 -0.223 0.000 0.978 80 S CA 1.353 59.450 58.200 -0.172 0.000 0.934 80 S CB -0.190 62.916 63.200 -0.157 0.000 0.766 80 S HN 0.286 nan 8.310 nan 0.000 0.533 81 T N -0.978 113.567 114.554 -0.015 0.000 3.044 81 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 81 T C 0.565 175.275 174.700 0.016 0.000 1.081 81 T CA -0.425 61.712 62.100 0.061 0.000 1.040 81 T CB -0.523 68.430 68.868 0.142 0.000 0.962 81 T HN 0.395 nan 8.240 nan 0.000 0.506 82 I N 2.154 122.718 120.570 -0.010 0.000 2.471 82 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 82 I C -0.353 175.747 176.117 -0.029 0.000 1.079 82 I CA -0.414 60.882 61.300 -0.007 0.000 1.398 82 I CB 0.807 38.827 38.000 0.033 0.000 1.403 82 I HN 0.202 nan 8.210 nan 0.000 0.530 83 I N 6.695 127.238 120.570 -0.045 0.000 2.418 83 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 83 I C 0.146 176.210 176.117 -0.089 0.000 1.008 83 I CA -0.536 60.726 61.300 -0.063 0.000 1.104 83 I CB 1.529 39.487 38.000 -0.070 0.000 1.264 83 I HN 0.575 nan 8.210 nan 0.000 0.438 84 N N 5.702 124.362 118.700 -0.067 0.000 2.442 84 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 84 N C 0.540 175.984 175.510 -0.110 0.000 1.138 84 N CA 0.001 53.008 53.050 -0.072 0.000 0.956 84 N CB 1.501 39.967 38.487 -0.036 0.000 1.067 84 N HN 0.591 nan 8.380 nan 0.000 0.474 85 V N -0.452 119.354 119.914 -0.181 0.000 3.612 85 V HA 0.417 4.537 4.120 -0.000 0.000 0.268 85 V C 0.178 176.216 176.094 -0.093 0.000 1.365 85 V CA 0.068 62.231 62.300 -0.229 0.000 1.044 85 V CB 0.551 31.958 31.823 -0.695 0.000 0.820 85 V HN 0.502 nan 8.190 nan 0.000 0.444 86 D N -0.221 120.139 120.400 -0.066 0.000 2.665 86 D HA 0.269 4.909 4.640 -0.000 0.000 0.287 86 D C -1.290 175.013 176.300 0.006 0.000 1.266 86 D CA -0.599 53.409 54.000 0.015 0.000 0.830 86 D CB 1.635 42.480 40.800 0.074 0.000 1.356 86 D HN 0.076 nan 8.370 nan 0.000 0.437 87 N N 1.827 120.540 118.700 0.022 0.000 2.434 87 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 87 N C -0.063 175.463 175.510 0.027 0.000 1.256 87 N CA 0.491 53.553 53.050 0.020 0.000 0.914 87 N CB 0.042 38.542 38.487 0.021 0.000 1.088 87 N HN 0.365 nan 8.380 nan 0.000 0.478 88 N N -0.126 118.594 118.700 0.033 0.000 2.800 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 88 N C -1.217 174.333 175.510 0.067 0.000 1.078 88 N CA 0.536 53.620 53.050 0.056 0.000 0.804 88 N CB -1.056 37.465 38.487 0.057 0.000 1.135 88 N HN 0.487 nan 8.380 nan 0.000 0.565 89 L N 0.753 121.993 121.223 0.029 0.000 2.377 89 L HA 0.482 4.822 4.340 -0.000 0.000 0.270 89 L C -0.884 175.945 176.870 -0.069 0.000 0.991 89 L CA -0.616 54.215 54.840 -0.017 0.000 0.851 89 L CB 1.157 43.193 42.059 -0.039 0.000 1.218 89 L HN -0.049 nan 8.230 nan 0.000 0.420 90 D N 3.472 123.844 120.400 -0.046 0.000 2.268 90 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 90 D C -1.086 175.108 176.300 -0.176 0.000 1.008 90 D CA -0.068 53.884 54.000 -0.081 0.000 0.939 90 D CB 2.465 43.292 40.800 0.046 0.000 1.170 90 D HN 0.383 nan 8.370 nan 0.000 0.468 91 L N 1.097 122.213 121.223 -0.178 0.000 2.436 91 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 91 L C -1.476 175.331 176.870 -0.104 0.000 0.974 91 L CA -0.412 54.318 54.840 -0.184 0.000 0.826 91 L CB 1.532 43.415 42.059 -0.293 0.000 1.291 91 L HN 0.334 nan 8.230 nan 0.000 0.406 92 I N 7.469 127.994 120.570 -0.074 0.000 2.312 92 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 92 I C -2.080 174.037 176.117 0.001 0.000 1.008 92 I CA -1.683 59.605 61.300 -0.020 0.000 1.226 92 I CB 1.530 39.523 38.000 -0.012 0.000 1.371 92 I HN 0.478 nan 8.210 nan 0.000 0.468 93 P HA 0.176 nan 4.420 nan 0.000 0.278 93 P C -0.604 176.751 177.300 0.092 0.000 1.258 93 P CA -0.419 62.695 63.100 0.024 0.000 0.811 93 P CB 1.679 33.358 31.700 -0.035 0.000 1.063 94 S N 0.119 115.877 115.700 0.097 0.000 2.681 94 S HA 0.659 5.129 4.470 -0.000 0.000 0.299 94 S C -1.544 173.238 174.600 0.304 0.000 1.113 94 S CA -0.367 57.922 58.200 0.147 0.000 1.013 94 S CB 0.270 63.512 63.200 0.070 0.000 1.076 94 S HN 0.480 nan 8.310 nan 0.000 0.534 95 Y N 1.959 122.336 120.300 0.129 0.000 2.581 95 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 95 Y C 0.428 176.372 175.900 0.074 0.000 1.108 95 Y CA -1.025 57.179 58.100 0.173 0.000 1.033 95 Y CB 0.783 39.387 38.460 0.239 0.000 1.318 95 Y HN 0.579 nan 8.280 nan 0.000 0.459 96 L N 0.228 121.089 121.223 -0.604 0.000 2.261 96 L HA -0.031 4.309 4.340 -0.000 0.000 0.216 96 L C 1.647 178.381 176.870 -0.226 0.000 1.114 96 L CA 2.469 57.097 54.840 -0.353 0.000 0.777 96 L CB -1.887 39.944 42.059 -0.381 0.000 0.910 96 L HN 0.770 nan 8.230 nan 0.000 0.440 97 T N -2.192 112.208 114.554 -0.258 0.000 2.897 97 T HA -0.203 4.146 4.350 -0.000 0.000 0.271 97 T C 1.798 176.128 174.700 -0.617 0.000 1.084 97 T CA 1.254 63.226 62.100 -0.214 0.000 1.123 97 T CB -0.757 68.173 68.868 0.103 0.000 0.865 97 T HN 0.317 nan 8.240 nan 0.000 0.496 98 L N 1.291 122.260 121.223 -0.422 0.000 2.263 98 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 98 L C 2.399 179.091 176.870 -0.297 0.000 1.111 98 L CA 1.608 56.207 54.840 -0.403 0.000 0.773 98 L CB -1.000 40.958 42.059 -0.169 0.000 0.906 98 L HN 0.376 nan 8.230 nan 0.000 0.439 99 H N -0.305 118.634 119.070 -0.219 0.000 2.422 99 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 99 H C 1.882 177.150 175.328 -0.101 0.000 1.098 99 H CA 1.862 57.836 56.048 -0.124 0.000 1.315 99 H CB -0.287 29.405 29.762 -0.118 0.000 1.382 99 H HN 0.599 nan 8.280 nan 0.000 0.523 100 N N -0.060 118.592 118.700 -0.080 0.000 2.396 100 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 100 N C 1.583 177.176 175.510 0.138 0.000 1.028 100 N CA 0.198 53.249 53.050 0.001 0.000 0.893 100 N CB -0.162 38.325 38.487 -0.000 0.000 0.967 100 N HN 0.091 nan 8.380 nan 0.000 0.440 101 F N 2.453 122.400 119.950 -0.005 0.000 2.120 101 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 101 F C 2.456 178.325 175.800 0.114 0.000 1.095 101 F CA 1.463 59.577 58.000 0.189 0.000 1.249 101 F CB -0.662 38.462 39.000 0.207 0.000 0.995 101 F HN 0.037 nan 8.300 nan 0.000 0.480 102 S N -0.754 114.960 115.700 0.022 0.000 2.442 102 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 102 S C 1.584 176.130 174.600 -0.090 0.000 1.007 102 S CA 1.336 59.481 58.200 -0.092 0.000 0.965 102 S CB -0.431 62.771 63.200 0.003 0.000 0.773 102 S HN 0.500 nan 8.310 nan 0.000 0.504 103 E N 1.196 121.380 120.200 -0.027 0.000 2.364 103 E HA 0.185 4.535 4.350 -0.000 0.000 0.196 103 E C -0.375 176.221 176.600 -0.007 0.000 0.990 103 E CA 0.031 56.423 56.400 -0.013 0.000 0.886 103 E CB -0.357 29.351 29.700 0.014 0.000 0.866 103 E HN 0.538 nan 8.360 nan 0.000 0.493 104 D N 2.166 122.576 120.400 0.016 0.000 2.488 104 D HA 0.104 4.744 4.640 -0.000 0.000 0.238 104 D C 0.402 176.689 176.300 -0.021 0.000 1.138 104 D CA 0.595 54.622 54.000 0.045 0.000 0.873 104 D CB 0.539 41.427 40.800 0.148 0.000 1.183 104 D HN -0.021 nan 8.370 nan 0.000 0.458 105 K N 2.585 122.988 120.400 0.005 0.000 2.253 105 K HA 0.577 4.896 4.320 -0.000 0.000 0.277 105 K C -0.042 176.562 176.600 0.006 0.000 1.053 105 K CA -0.432 55.851 56.287 -0.007 0.000 0.892 105 K CB 0.266 32.767 32.500 0.003 0.000 1.102 105 K HN 0.506 nan 8.250 nan 0.000 0.469 106 I N 1.242 121.810 120.570 -0.004 0.000 2.752 106 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 106 I C 0.371 176.503 176.117 0.026 0.000 1.219 106 I CA -1.272 60.042 61.300 0.023 0.000 1.030 106 I CB 2.329 40.359 38.000 0.049 0.000 1.259 106 I HN 0.743 nan 8.210 nan 0.000 0.423 107 E N 1.531 121.755 120.200 0.039 0.000 2.338 107 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 107 E C 0.649 177.294 176.600 0.075 0.000 1.029 107 E CA 0.389 56.816 56.400 0.045 0.000 0.872 107 E CB -0.094 29.628 29.700 0.036 0.000 1.015 107 E HN 1.614 nan 8.360 nan 0.000 0.417 108 H N -0.037 119.089 119.070 0.093 0.000 2.770 108 H HA -0.200 4.356 4.556 -0.000 0.000 0.309 108 H C 1.387 176.837 175.328 0.204 0.000 1.206 108 H CA 1.818 57.969 56.048 0.172 0.000 1.147 108 H CB -2.528 27.317 29.762 0.138 0.000 1.422 108 H HN 0.722 nan 8.280 nan 0.000 0.420 109 K N -0.217 120.258 120.400 0.124 0.000 2.147 109 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 109 K C 1.469 178.138 176.600 0.115 0.000 1.049 109 K CA 1.474 57.820 56.287 0.098 0.000 0.936 109 K CB -0.031 32.447 32.500 -0.037 0.000 0.722 109 K HN 0.667 nan 8.250 nan 0.000 0.446 110 D N -0.437 119.983 120.400 0.033 0.000 2.264 110 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 110 D C 0.724 176.868 176.300 -0.260 0.000 0.966 110 D CA 1.015 54.919 54.000 -0.161 0.000 0.864 110 D CB 0.043 40.615 40.800 -0.379 0.000 0.933 110 D HN 0.220 nan 8.370 nan 0.000 0.499 111 F N -0.297 119.697 119.950 0.073 0.000 2.653 111 F HA 0.272 4.799 4.527 -0.000 0.000 0.304 111 F C 1.741 177.584 175.800 0.071 0.000 1.092 111 F CA -0.215 57.821 58.000 0.060 0.000 1.279 111 F CB -0.009 39.013 39.000 0.037 0.000 1.044 111 F HN -0.140 nan 8.300 nan 0.000 0.564 112 L N -0.495 120.860 121.223 0.220 0.000 2.042 112 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 112 L C 2.448 179.386 176.870 0.113 0.000 1.076 112 L CA 1.044 55.986 54.840 0.171 0.000 0.749 112 L CB -0.514 41.662 42.059 0.194 0.000 0.893 112 L HN 0.236 nan 8.230 nan 0.000 0.432 113 L N 0.046 121.323 121.223 0.091 0.000 2.109 113 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 113 L C 2.523 179.438 176.870 0.075 0.000 1.086 113 L CA 1.704 56.577 54.840 0.055 0.000 0.760 113 L CB -0.601 41.477 42.059 0.033 0.000 0.910 113 L HN 0.119 nan 8.230 nan 0.000 0.437 114 K N -1.286 119.178 120.400 0.106 0.000 2.063 114 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 114 K C 1.850 178.520 176.600 0.115 0.000 1.048 114 K CA 2.002 58.365 56.287 0.126 0.000 0.928 114 K CB -0.183 32.441 32.500 0.205 0.000 0.713 114 K HN 0.408 nan 8.250 nan 0.000 0.442 115 T N -0.031 114.598 114.554 0.125 0.000 2.643 115 T HA -0.171 4.179 4.350 -0.000 0.000 0.264 115 T C 1.929 176.670 174.700 0.068 0.000 1.045 115 T CA 1.729 63.883 62.100 0.090 0.000 1.155 115 T CB -0.448 68.475 68.868 0.091 0.000 0.863 115 T HN 0.364 nan 8.240 nan 0.000 0.420 116 S N 0.875 116.614 115.700 0.064 0.000 2.370 116 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 116 S C 2.085 176.717 174.600 0.053 0.000 1.033 116 S CA 1.065 59.295 58.200 0.051 0.000 1.011 116 S CB -0.597 62.627 63.200 0.039 0.000 0.852 116 S HN 0.445 nan 8.310 nan 0.000 0.457 117 L N 0.846 122.104 121.223 0.057 0.000 2.131 117 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 117 L C 2.864 179.774 176.870 0.067 0.000 1.092 117 L CA 1.025 55.902 54.840 0.062 0.000 0.759 117 L CB -1.042 41.053 42.059 0.059 0.000 0.903 117 L HN 0.512 nan 8.230 nan 0.000 0.435 118 G N -0.187 108.650 108.800 0.061 0.000 2.450 118 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 118 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 118 G C 1.610 176.537 174.900 0.045 0.000 1.130 118 G CA 1.270 46.401 45.100 0.052 0.000 0.760 118 G HN 0.463 nan 8.290 nan 0.000 0.557 119 T N -2.020 112.561 114.554 0.046 0.000 3.163 119 T HA 0.258 4.607 4.350 -0.000 0.000 0.260 119 T C 1.502 176.229 174.700 0.044 0.000 1.156 119 T CA 1.172 63.296 62.100 0.039 0.000 1.072 119 T CB 0.137 69.027 68.868 0.037 0.000 0.937 119 T HN 0.207 nan 8.240 nan 0.000 0.528 120 L N -1.723 119.537 121.223 0.060 0.000 3.610 120 L HA 0.474 4.814 4.340 -0.000 0.000 0.178 120 L C 2.190 179.117 176.870 0.095 0.000 1.158 120 L CA 0.919 55.808 54.840 0.082 0.000 0.852 120 L CB -0.875 41.253 42.059 0.116 0.000 1.595 120 L HN 0.156 nan 8.230 nan 0.000 0.621 121 Y N -1.782 118.604 120.300 0.142 0.000 2.578 121 Y HA -0.639 3.911 4.550 -0.000 0.000 0.488 121 Y C 2.655 178.635 175.900 0.133 0.000 0.909 121 Y CA 4.799 62.991 58.100 0.153 0.000 3.342 121 Y CB -3.044 35.470 38.460 0.090 0.000 0.890 121 Y HN 1.074 nan 8.280 nan 0.000 0.577 122 Y N 0.196 120.526 120.300 0.049 0.000 2.374 122 Y HA -0.087 4.463 4.550 -0.000 0.000 0.277 122 Y C 2.630 178.485 175.900 -0.075 0.000 1.212 122 Y CA 4.278 62.375 58.100 -0.005 0.000 1.334 122 Y CB -2.109 36.343 38.460 -0.013 0.000 0.970 122 Y HN 1.656 nan 8.280 nan 0.000 0.568 123 K N -1.017 119.285 120.400 -0.163 0.000 2.296 123 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 123 K C 0.249 176.524 176.600 -0.543 0.000 1.048 123 K CA 1.033 57.089 56.287 -0.386 0.000 0.966 123 K CB -0.442 31.730 32.500 -0.547 0.000 0.754 123 K HN 0.800 nan 8.250 nan 0.000 0.466 124 Y N 0.472 120.774 120.300 0.004 0.000 2.420 124 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 124 Y C 0.812 176.707 175.900 -0.010 0.000 1.094 124 Y CA -1.452 56.656 58.100 0.014 0.000 1.126 124 Y CB 2.104 40.581 38.460 0.030 0.000 1.217 124 Y HN 0.071 nan 8.280 nan 0.000 0.462 125 D N 0.896 121.390 120.400 0.157 0.000 2.183 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 125 D C -0.524 175.652 176.300 -0.207 0.000 0.962 125 D CA 1.549 55.537 54.000 -0.019 0.000 0.849 125 D CB 0.211 41.038 40.800 0.045 0.000 0.978 125 D HN 0.413 nan 8.370 nan 0.000 0.488 126 Y N -0.580 119.807 120.300 0.145 0.000 2.512 126 Y HA 0.488 5.038 4.550 -0.000 0.000 0.348 126 Y C -0.184 175.750 175.900 0.057 0.000 0.990 126 Y CA -0.841 57.324 58.100 0.109 0.000 1.033 126 Y CB 2.258 40.770 38.460 0.087 0.000 1.259 126 Y HN -0.330 nan 8.280 nan 0.000 0.461 127 I N 3.378 124.063 120.570 0.191 0.000 2.418 127 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 127 I C -1.229 174.940 176.117 0.087 0.000 1.008 127 I CA -0.975 60.355 61.300 0.051 0.000 1.104 127 I CB 1.655 39.659 38.000 0.007 0.000 1.264 127 I HN 0.224 nan 8.210 nan 0.000 0.438 128 V N 7.438 127.371 119.914 0.031 0.000 2.384 128 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 128 V C -0.078 176.019 176.094 0.006 0.000 1.020 128 V CA -0.430 61.886 62.300 0.027 0.000 0.850 128 V CB 1.854 33.672 31.823 -0.009 0.000 0.987 128 V HN 0.475 nan 8.190 nan 0.000 0.436 129 I N 3.633 124.219 120.570 0.026 0.000 2.355 129 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 129 I C -0.553 175.579 176.117 0.025 0.000 0.999 129 I CA -0.399 60.915 61.300 0.023 0.000 1.163 129 I CB 1.762 39.787 38.000 0.042 0.000 1.316 129 I HN 0.509 nan 8.210 nan 0.000 0.454 130 D N 5.168 125.576 120.400 0.014 0.000 2.249 130 D HA 0.386 5.026 4.640 -0.000 0.000 0.246 130 D C -0.260 176.053 176.300 0.022 0.000 1.114 130 D CA 0.064 54.072 54.000 0.013 0.000 0.854 130 D CB 1.146 41.947 40.800 0.002 0.000 1.132 130 D HN 0.611 nan 8.370 nan 0.000 0.461 131 T N 0.857 115.431 114.554 0.033 0.000 2.942 131 T HA 0.445 4.795 4.350 -0.000 0.000 0.289 131 T C 0.177 174.894 174.700 0.030 0.000 1.044 131 T CA -1.087 61.038 62.100 0.042 0.000 1.023 131 T CB 1.014 69.930 68.868 0.080 0.000 1.123 131 T HN 0.275 nan 8.240 nan 0.000 0.512 132 N N 1.761 120.474 118.700 0.023 0.000 2.479 132 N HA 0.278 5.018 4.740 -0.000 0.000 0.257 132 N C -2.200 173.324 175.510 0.024 0.000 1.232 132 N CA -1.624 51.433 53.050 0.011 0.000 0.920 132 N CB 0.532 39.016 38.487 -0.004 0.000 1.105 132 N HN 0.402 nan 8.380 nan 0.000 0.444 133 P HA 0.161 nan 4.420 nan 0.000 0.230 133 P C -1.310 175.996 177.300 0.009 0.000 1.791 133 P CA 0.044 63.157 63.100 0.022 0.000 1.020 133 P CB -0.065 31.646 31.700 0.019 0.000 1.977 134 S N 1.067 116.764 115.700 -0.005 0.000 2.537 134 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 134 S C -0.480 174.044 174.600 -0.126 0.000 1.142 134 S CA -0.673 57.499 58.200 -0.046 0.000 0.870 134 S CB 1.313 64.499 63.200 -0.024 0.000 1.112 134 S HN 0.156 nan 8.310 nan 0.000 0.466 135 L N 3.822 124.898 121.223 -0.245 0.000 2.282 135 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 135 L C -0.490 176.215 176.870 -0.275 0.000 1.075 135 L CA -0.172 54.331 54.840 -0.562 0.000 0.839 135 L CB -0.375 41.174 42.059 -0.849 0.000 1.219 135 L HN 0.730 nan 8.230 nan 0.000 0.434 136 D N 1.169 121.504 120.400 -0.109 0.000 2.759 136 D HA 0.058 4.698 4.640 -0.000 0.000 0.321 136 D C 0.210 176.587 176.300 0.128 0.000 1.267 136 D CA -0.745 53.279 54.000 0.039 0.000 0.933 136 D CB 1.459 42.275 40.800 0.026 0.000 1.431 136 D HN -0.096 nan 8.370 nan 0.000 0.504 137 V N -0.141 119.829 119.914 0.093 0.000 2.809 137 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 137 V C 1.553 177.780 176.094 0.222 0.000 1.080 137 V CA 2.492 64.845 62.300 0.088 0.000 1.102 137 V CB -0.779 30.997 31.823 -0.079 0.000 0.705 137 V HN 0.744 nan 8.190 nan 0.000 0.475 138 T N 0.717 115.436 114.554 0.275 0.000 2.737 138 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 138 T C 1.774 176.580 174.700 0.176 0.000 1.038 138 T CA 1.845 64.124 62.100 0.298 0.000 1.144 138 T CB -0.333 68.669 68.868 0.223 0.000 0.866 138 T HN 0.399 nan 8.240 nan 0.000 0.434 139 L N 1.325 122.635 121.223 0.144 0.000 2.046 139 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 139 L C 2.195 179.161 176.870 0.159 0.000 1.077 139 L CA 1.801 56.725 54.840 0.140 0.000 0.747 139 L CB -0.541 41.579 42.059 0.102 0.000 0.896 139 L HN 0.099 nan 8.230 nan 0.000 0.432 140 K N -0.556 119.950 120.400 0.176 0.000 2.063 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 140 K C 2.023 178.621 176.600 -0.003 0.000 1.048 140 K CA 1.598 57.928 56.287 0.072 0.000 0.928 140 K CB -0.380 32.123 32.500 0.004 0.000 0.713 140 K HN 0.458 nan 8.250 nan 0.000 0.442 141 N N 0.648 119.379 118.700 0.051 0.000 2.094 141 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 141 N C 1.831 177.360 175.510 0.031 0.000 1.023 141 N CA 1.404 54.477 53.050 0.037 0.000 0.857 141 N CB -0.096 38.465 38.487 0.124 0.000 1.013 141 N HN 0.213 nan 8.380 nan 0.000 0.426 142 A N 1.606 124.463 122.820 0.062 0.000 1.873 142 A HA -0.055 4.264 4.320 -0.000 0.000 0.215 142 A C 2.358 179.982 177.584 0.066 0.000 1.186 142 A CA 0.853 52.931 52.037 0.067 0.000 0.616 142 A CB -0.759 18.294 19.000 0.088 0.000 0.823 142 A HN 0.178 nan 8.150 nan 0.000 0.442 143 L N -0.743 120.521 121.223 0.069 0.000 2.083 143 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 143 L C 2.314 179.188 176.870 0.007 0.000 1.083 143 L CA 0.922 55.799 54.840 0.061 0.000 0.752 143 L CB -0.484 41.607 42.059 0.052 0.000 0.899 143 L HN 0.348 nan 8.230 nan 0.000 0.433 144 L N -1.499 119.698 121.223 -0.042 0.000 2.478 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.223 144 L C 2.104 178.982 176.870 0.013 0.000 1.140 144 L CA 0.272 55.072 54.840 -0.067 0.000 0.842 144 L CB -0.278 41.644 42.059 -0.228 0.000 0.953 144 L HN 0.357 nan 8.230 nan 0.000 0.452 145 C N -1.440 117.879 119.300 0.031 0.000 2.673 145 C HA 0.143 4.603 4.460 -0.000 0.000 0.264 145 C C 1.432 176.453 174.990 0.053 0.000 1.304 145 C CA -0.368 58.683 59.018 0.055 0.000 1.727 145 C CB -0.570 27.204 27.740 0.057 0.000 1.932 145 C HN 0.275 nan 8.230 nan 0.000 0.563 146 S N 1.147 116.878 115.700 0.051 0.000 2.617 146 S HA 0.239 4.709 4.470 -0.000 0.000 0.283 146 S C 0.286 174.889 174.600 0.005 0.000 1.189 146 S CA -0.394 57.843 58.200 0.062 0.000 1.036 146 S CB 1.083 64.347 63.200 0.107 0.000 1.014 146 S HN 0.398 nan 8.310 nan 0.000 0.522 147 D N -0.262 120.103 120.400 -0.057 0.000 2.379 147 D HA 0.147 4.787 4.640 -0.000 0.000 0.218 147 D C -0.518 175.446 176.300 -0.561 0.000 1.006 147 D CA 1.150 54.929 54.000 -0.368 0.000 0.893 147 D CB 0.342 40.822 40.800 -0.534 0.000 1.019 147 D HN 0.509 nan 8.370 nan 0.000 0.503 148 Y N -0.545 119.908 120.300 0.254 0.000 2.588 148 Y HA 0.479 5.029 4.550 -0.000 0.000 0.343 148 Y C -0.405 175.665 175.900 0.285 0.000 1.065 148 Y CA -1.179 57.130 58.100 0.348 0.000 1.038 148 Y CB 1.931 40.688 38.460 0.495 0.000 1.297 148 Y HN -0.427 nan 8.280 nan 0.000 0.467 149 V N 3.354 123.557 119.914 0.483 0.000 2.656 149 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 149 V C -0.615 175.645 176.094 0.276 0.000 1.051 149 V CA -0.825 61.663 62.300 0.313 0.000 0.893 149 V CB 2.057 34.063 31.823 0.305 0.000 0.999 149 V HN 0.588 nan 8.190 nan 0.000 0.426 150 I N 5.124 125.755 120.570 0.100 0.000 2.406 150 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 150 I C -0.771 175.326 176.117 -0.033 0.000 0.999 150 I CA -0.427 60.884 61.300 0.019 0.000 1.124 150 I CB 1.929 39.836 38.000 -0.155 0.000 1.289 150 I HN 0.431 nan 8.210 nan 0.000 0.441 151 I N 8.380 128.924 120.570 -0.044 0.000 2.359 151 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 151 I C -2.381 173.710 176.117 -0.043 0.000 1.018 151 I CA -1.914 59.322 61.300 -0.107 0.000 1.173 151 I CB 1.577 39.450 38.000 -0.212 0.000 1.326 151 I HN 0.208 nan 8.210 nan 0.000 0.462 152 P HA 0.287 nan 4.420 nan 0.000 0.287 152 P C -0.930 176.375 177.300 0.008 0.000 1.294 152 P CA -0.322 62.777 63.100 -0.002 0.000 0.776 152 P CB 0.931 32.639 31.700 0.013 0.000 0.889 153 M N 1.404 121.025 119.600 0.035 0.000 2.658 153 M HA 0.783 5.263 4.480 -0.000 0.000 0.295 153 M C -0.735 175.610 176.300 0.074 0.000 1.248 153 M CA -0.679 54.648 55.300 0.045 0.000 0.843 153 M CB 2.453 35.078 32.600 0.042 0.000 1.749 153 M HN 0.188 nan 8.290 nan 0.000 0.464 154 T N -1.102 113.495 114.554 0.072 0.000 2.908 154 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 154 T C -0.140 174.609 174.700 0.082 0.000 1.034 154 T CA -0.750 61.401 62.100 0.084 0.000 1.010 154 T CB 1.673 70.579 68.868 0.063 0.000 1.068 154 T HN 0.923 nan 8.240 nan 0.000 0.481 155 A N 2.305 125.180 122.820 0.092 0.000 2.489 155 A HA 0.497 4.817 4.320 -0.000 0.000 0.289 155 A C 0.368 177.973 177.584 0.034 0.000 1.216 155 A CA 0.017 52.097 52.037 0.073 0.000 0.883 155 A CB -0.623 18.423 19.000 0.077 0.000 1.110 155 A HN 0.773 nan 8.150 nan 0.000 0.523 156 E N 1.402 121.615 120.200 0.021 0.000 2.430 156 E HA 0.213 4.563 4.350 -0.000 0.000 0.279 156 E C -0.919 175.653 176.600 -0.047 0.000 1.003 156 E CA -1.189 55.210 56.400 -0.002 0.000 0.801 156 E CB 1.281 30.999 29.700 0.030 0.000 1.313 156 E HN 0.405 nan 8.360 nan 0.000 0.459 157 K N 0.571 120.904 120.400 -0.112 0.000 2.484 157 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 157 K C -0.217 176.298 176.600 -0.142 0.000 1.013 157 K CA 0.874 56.967 56.287 -0.323 0.000 1.029 157 K CB -0.166 32.074 32.500 -0.434 0.000 0.902 157 K HN 0.647 nan 8.250 nan 0.000 0.481 158 W N 0.074 121.382 121.300 0.012 0.000 2.279 158 W HA -0.320 4.340 4.660 -0.000 0.000 0.275 158 W C 1.277 177.806 176.519 0.017 0.000 1.083 158 W CA 0.326 57.678 57.345 0.011 0.000 0.504 158 W CB -2.126 27.339 29.460 0.007 0.000 2.112 158 W HN 0.714 nan 8.180 nan 0.000 1.261 159 A N -0.143 122.772 122.820 0.160 0.000 1.877 159 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 159 A C 1.700 179.353 177.584 0.115 0.000 1.186 159 A CA 2.354 54.461 52.037 0.117 0.000 0.620 159 A CB -0.746 18.298 19.000 0.072 0.000 0.822 159 A HN 0.341 nan 8.150 nan 0.000 0.443 160 V N -0.162 119.817 119.914 0.109 0.000 2.427 160 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 160 V C 2.405 178.575 176.094 0.127 0.000 1.051 160 V CA 2.219 64.578 62.300 0.099 0.000 1.048 160 V CB -0.845 31.023 31.823 0.074 0.000 0.666 160 V HN 0.553 nan 8.190 nan 0.000 0.456 161 E N 0.421 120.729 120.200 0.180 0.000 2.106 161 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 161 E C 2.421 179.093 176.600 0.121 0.000 0.984 161 E CA 1.420 57.916 56.400 0.159 0.000 0.806 161 E CB -0.329 29.501 29.700 0.216 0.000 0.750 161 E HN 0.514 nan 8.360 nan 0.000 0.458 162 S N 0.337 116.121 115.700 0.139 0.000 2.383 162 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 162 S C 1.743 176.428 174.600 0.142 0.000 1.026 162 S CA 0.532 58.802 58.200 0.118 0.000 0.981 162 S CB -0.172 63.096 63.200 0.113 0.000 0.818 162 S HN 0.131 nan 8.310 nan 0.000 0.472 163 L N 2.369 123.670 121.223 0.129 0.000 2.027 163 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 163 L C 1.561 178.547 176.870 0.194 0.000 1.074 163 L CA 1.806 56.728 54.840 0.136 0.000 0.745 163 L CB -0.822 41.289 42.059 0.088 0.000 0.898 163 L HN 0.069 nan 8.230 nan 0.000 0.433 164 D N -0.489 120.006 120.400 0.159 0.000 2.133 164 D HA -0.249 4.391 4.640 -0.000 0.000 0.195 164 D C 2.328 178.756 176.300 0.213 0.000 0.997 164 D CA 1.422 55.524 54.000 0.171 0.000 0.840 164 D CB -0.275 40.599 40.800 0.124 0.000 0.947 164 D HN 0.333 nan 8.370 nan 0.000 0.452 165 L N -0.452 120.873 121.223 0.169 0.000 2.017 165 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 165 L C 2.304 179.323 176.870 0.248 0.000 1.073 165 L CA 1.110 56.038 54.840 0.148 0.000 0.745 165 L CB -0.305 41.794 42.059 0.067 0.000 0.894 165 L HN 0.003 nan 8.230 nan 0.000 0.432 166 F N 0.927 120.948 119.950 0.117 0.000 2.102 166 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 166 F C 2.483 178.411 175.800 0.213 0.000 1.105 166 F CA 1.822 59.903 58.000 0.135 0.000 1.239 166 F CB -0.315 38.735 39.000 0.084 0.000 0.991 166 F HN 0.171 nan 8.300 nan 0.000 0.474 167 N N 0.077 119.028 118.700 0.419 0.000 2.061 167 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 167 N C 1.985 177.604 175.510 0.181 0.000 1.030 167 N CA 1.765 54.981 53.050 0.277 0.000 0.856 167 N CB -0.749 37.880 38.487 0.236 0.000 1.023 167 N HN 0.338 nan 8.380 nan 0.000 0.424 168 F N 0.807 120.806 119.950 0.081 0.000 2.095 168 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 168 F C 2.258 178.069 175.800 0.019 0.000 1.104 168 F CA 1.220 59.245 58.000 0.043 0.000 1.232 168 F CB -0.517 38.517 39.000 0.056 0.000 0.987 168 F HN -0.048 nan 8.300 nan 0.000 0.475 169 F N 0.012 120.013 119.950 0.083 0.000 2.126 169 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 169 F C 2.185 177.862 175.800 -0.206 0.000 1.096 169 F CA 1.734 59.679 58.000 -0.092 0.000 1.255 169 F CB -0.781 38.081 39.000 -0.230 0.000 0.997 169 F HN -0.199 nan 8.300 nan 0.000 0.479 170 V N 0.755 120.579 119.914 -0.149 0.000 2.295 170 V HA -0.311 3.808 4.120 -0.000 0.000 0.246 170 V C 2.493 178.424 176.094 -0.273 0.000 1.049 170 V CA 2.269 64.439 62.300 -0.217 0.000 1.024 170 V CB -0.656 31.121 31.823 -0.077 0.000 0.648 170 V HN 0.270 nan 8.190 nan 0.000 0.447 171 R N 0.604 120.956 120.500 -0.247 0.000 2.083 171 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 171 R C 2.494 178.583 176.300 -0.352 0.000 1.137 171 R CA 2.066 57.980 56.100 -0.310 0.000 0.951 171 R CB -0.634 29.478 30.300 -0.315 0.000 0.851 171 R HN 0.560 nan 8.270 nan 0.000 0.434 172 K N 1.216 121.392 120.400 -0.372 0.000 2.442 172 K HA -0.028 4.292 4.320 -0.000 0.000 0.198 172 K C 1.823 178.216 176.600 -0.344 0.000 1.044 172 K CA 1.103 57.192 56.287 -0.329 0.000 0.948 172 K CB -0.631 31.711 32.500 -0.263 0.000 0.762 172 K HN 0.208 nan 8.250 nan 0.000 0.472 173 L N 0.058 121.034 121.223 -0.411 0.000 2.492 173 L HA 0.028 4.367 4.340 -0.000 0.000 0.223 173 L C -0.224 176.475 176.870 -0.286 0.000 1.132 173 L CA -0.015 54.602 54.840 -0.372 0.000 0.850 173 L CB -0.231 41.579 42.059 -0.415 0.000 0.966 173 L HN 0.497 nan 8.230 nan 0.000 0.454 174 N N 0.606 119.110 118.700 -0.326 0.000 2.814 174 N HA -0.141 4.599 4.740 -0.000 0.000 0.247 174 N C -0.741 174.449 175.510 -0.533 0.000 1.089 174 N CA 0.655 53.477 53.050 -0.380 0.000 0.682 174 N CB -1.716 36.642 38.487 -0.214 0.000 0.970 174 N HN 0.242 nan 8.380 nan 0.000 0.554 175 L N -0.515 120.366 121.223 -0.570 0.000 2.330 175 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 175 L C -0.038 176.410 176.870 -0.704 0.000 1.013 175 L CA -0.825 53.715 54.840 -0.499 0.000 0.816 175 L CB 0.879 42.803 42.059 -0.224 0.000 1.287 175 L HN -0.100 nan 8.230 nan 0.000 0.435 176 F N 3.382 123.324 119.950 -0.013 0.000 2.363 176 F HA 0.433 4.960 4.527 0.000 0.000 0.366 176 F C -0.464 175.342 175.800 0.009 0.000 1.083 176 F CA -0.442 57.555 58.000 -0.004 0.000 1.176 176 F CB 1.074 40.070 39.000 -0.006 0.000 1.432 176 F HN 0.073 nan 8.300 nan 0.000 0.482 177 L N 6.234 127.519 121.223 0.104 0.000 2.415 177 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 177 L C -2.582 174.377 176.870 0.150 0.000 0.984 177 L CA -2.308 52.593 54.840 0.102 0.000 0.853 177 L CB 1.135 43.237 42.059 0.072 0.000 1.215 177 L HN 0.055 nan 8.230 nan 0.000 0.419 178 P HA 0.307 nan 4.420 nan 0.000 0.275 178 P C -0.856 176.584 177.300 0.233 0.000 1.227 178 P CA 0.068 63.274 63.100 0.177 0.000 0.781 178 P CB 1.095 32.963 31.700 0.279 0.000 0.906 179 I N 3.035 123.640 120.570 0.058 0.000 2.389 179 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 179 I C -0.032 176.046 176.117 -0.066 0.000 0.999 179 I CA -0.691 60.680 61.300 0.119 0.000 1.129 179 I CB 0.786 38.864 38.000 0.131 0.000 1.288 179 I HN 0.154 nan 8.210 nan 0.000 0.444 180 F N 6.044 126.092 119.950 0.163 0.000 2.458 180 F HA 0.622 5.149 4.527 -0.000 0.000 0.330 180 F C -0.101 175.731 175.800 0.053 0.000 1.082 180 F CA -0.684 57.398 58.000 0.137 0.000 0.995 180 F CB 1.466 40.596 39.000 0.217 0.000 1.170 180 F HN 0.122 nan 8.300 nan 0.000 0.478 181 L N 4.094 125.447 121.223 0.216 0.000 2.346 181 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 181 L C -0.867 176.054 176.870 0.085 0.000 1.006 181 L CA -0.693 54.239 54.840 0.154 0.000 0.817 181 L CB 2.095 44.297 42.059 0.239 0.000 1.272 181 L HN 0.494 nan 8.230 nan 0.000 0.421 182 I N 3.150 123.748 120.570 0.048 0.000 2.545 182 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 182 I C -0.534 175.638 176.117 0.092 0.000 1.040 182 I CA -0.515 60.776 61.300 -0.015 0.000 1.068 182 I CB 2.683 40.625 38.000 -0.096 0.000 1.251 182 I HN 0.414 nan 8.210 nan 0.000 0.424 183 I N 5.102 125.769 120.570 0.162 0.000 2.312 183 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 183 I C 0.689 176.861 176.117 0.091 0.000 1.031 183 I CA -0.055 61.346 61.300 0.168 0.000 1.293 183 I CB 1.052 39.209 38.000 0.261 0.000 1.403 183 I HN 0.644 nan 8.210 nan 0.000 0.484 184 T N 1.761 116.366 114.554 0.085 0.000 2.897 184 T HA 0.626 4.976 4.350 -0.000 0.000 0.278 184 T C 0.921 175.691 174.700 0.118 0.000 0.981 184 T CA -0.128 62.012 62.100 0.066 0.000 0.973 184 T CB 1.343 70.239 68.868 0.047 0.000 1.092 184 T HN 0.854 nan 8.240 nan 0.000 0.543 185 R N -1.078 119.481 120.500 0.097 0.000 3.416 185 R HA -0.160 4.180 4.340 -0.000 0.000 0.263 185 R C -0.186 176.177 176.300 0.106 0.000 1.053 185 R CA 0.922 57.071 56.100 0.082 0.000 0.705 185 R CB -3.032 27.302 30.300 0.055 0.000 1.124 185 R HN 0.862 nan 8.270 nan 0.000 0.444 186 F N 1.710 121.647 119.950 -0.021 0.000 2.467 186 F HA 0.486 5.013 4.527 -0.000 0.000 0.362 186 F C 0.373 176.143 175.800 -0.051 0.000 1.090 186 F CA -0.945 57.035 58.000 -0.032 0.000 1.202 186 F CB 1.210 40.186 39.000 -0.039 0.000 1.113 186 F HN 0.193 nan 8.300 nan 0.000 0.541 187 K N 6.535 126.475 120.400 -0.768 0.000 2.354 187 K HA 0.235 4.555 4.320 -0.000 0.000 0.257 187 K C 0.940 177.063 176.600 -0.795 0.000 1.062 187 K CA -0.104 55.850 56.287 -0.556 0.000 0.971 187 K CB 1.168 33.467 32.500 -0.334 0.000 1.305 187 K HN 0.813 nan 8.250 nan 0.000 0.449 188 K N 1.372 121.418 120.400 -0.589 0.000 2.152 188 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 188 K C 1.541 177.964 176.600 -0.294 0.000 1.048 188 K CA 2.182 58.215 56.287 -0.424 0.000 0.933 188 K CB -1.202 31.205 32.500 -0.155 0.000 0.721 188 K HN 0.691 nan 8.250 nan 0.000 0.447 189 N N 1.032 119.585 118.700 -0.245 0.000 2.362 189 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 189 N C 0.855 176.250 175.510 -0.192 0.000 1.166 189 N CA -0.138 52.805 53.050 -0.179 0.000 0.831 189 N CB -0.212 38.195 38.487 -0.133 0.000 1.008 189 N HN 0.521 nan 8.380 nan 0.000 0.472 190 R N -0.415 119.934 120.500 -0.251 0.000 2.543 190 R HA 0.296 4.636 4.340 -0.000 0.000 0.277 190 R C 1.649 177.840 176.300 -0.181 0.000 1.074 190 R CA 0.759 56.733 56.100 -0.210 0.000 1.076 190 R CB 0.626 30.790 30.300 -0.226 0.000 0.993 190 R HN 0.439 nan 8.270 nan 0.000 0.459 191 T N 2.416 116.844 114.554 -0.209 0.000 2.698 191 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 191 T C 0.708 175.202 174.700 -0.343 0.000 1.044 191 T CA 1.121 63.023 62.100 -0.329 0.000 1.149 191 T CB -0.032 68.550 68.868 -0.477 0.000 0.864 191 T HN 0.499 nan 8.240 nan 0.000 0.419 192 H N 1.642 120.689 119.070 -0.039 0.000 2.700 192 H HA 0.351 4.907 4.556 -0.000 0.000 0.269 192 H C -0.375 174.948 175.328 -0.007 0.000 1.222 192 H CA -0.526 55.510 56.048 -0.021 0.000 1.254 192 H CB 0.697 30.443 29.762 -0.026 0.000 1.413 192 H HN 0.379 nan 8.280 nan 0.000 0.507 193 K N 1.812 122.283 120.400 0.118 0.000 2.737 193 K HA -0.002 4.317 4.320 -0.000 0.000 0.251 193 K C 1.356 178.059 176.600 0.172 0.000 1.280 193 K CA -0.097 56.273 56.287 0.138 0.000 1.219 193 K CB 0.364 32.960 32.500 0.159 0.000 1.587 193 K HN 0.398 nan 8.250 nan 0.000 0.279 194 T N 0.736 115.362 114.554 0.119 0.000 2.857 194 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 194 T C 1.605 176.340 174.700 0.059 0.000 1.048 194 T CA 0.798 62.940 62.100 0.070 0.000 1.139 194 T CB 0.079 68.960 68.868 0.021 0.000 0.874 194 T HN 0.322 nan 8.240 nan 0.000 0.455 195 L N 0.490 121.764 121.223 0.085 0.000 2.027 195 L HA 0.163 4.503 4.340 -0.000 0.000 0.206 195 L C 1.994 178.890 176.870 0.043 0.000 1.074 195 L CA 1.812 56.690 54.840 0.063 0.000 0.745 195 L CB -1.214 40.901 42.059 0.094 0.000 0.898 195 L HN 0.387 nan 8.230 nan 0.000 0.433 196 F N 0.541 120.478 119.950 -0.022 0.000 2.126 196 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 196 F C 2.358 178.043 175.800 -0.191 0.000 1.096 196 F CA 1.883 59.811 58.000 -0.119 0.000 1.255 196 F CB -0.148 38.895 39.000 0.072 0.000 0.997 196 F HN 0.188 nan 8.300 nan 0.000 0.479 197 E N 0.359 120.537 120.200 -0.037 0.000 2.208 197 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 197 E C 2.496 178.977 176.600 -0.200 0.000 0.988 197 E CA 1.131 57.450 56.400 -0.136 0.000 0.828 197 E CB -0.340 29.370 29.700 0.017 0.000 0.763 197 E HN 0.517 nan 8.360 nan 0.000 0.478 198 I N 0.638 121.111 120.570 -0.162 0.000 2.233 198 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 198 I C 2.342 178.309 176.117 -0.249 0.000 1.093 198 I CA 0.907 62.115 61.300 -0.153 0.000 1.380 198 I CB -0.152 37.798 38.000 -0.084 0.000 1.067 198 I HN 0.051 nan 8.210 nan 0.000 0.413 199 L N 0.775 121.762 121.223 -0.394 0.000 2.179 199 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 199 L C 3.052 179.427 176.870 -0.825 0.000 1.096 199 L CA 1.055 55.569 54.840 -0.545 0.000 0.779 199 L CB -0.889 40.785 42.059 -0.643 0.000 0.922 199 L HN 0.182 nan 8.230 nan 0.000 0.443 200 K N 0.511 120.266 120.400 -1.074 0.000 2.281 200 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 200 K C 1.937 178.325 176.600 -0.354 0.000 1.046 200 K CA 1.900 57.617 56.287 -0.949 0.000 0.938 200 K CB -1.543 30.311 32.500 -1.076 0.000 0.737 200 K HN 0.603 nan 8.250 nan 0.000 0.458 201 T N -1.599 112.790 114.554 -0.276 0.000 3.081 201 T HA 0.146 4.496 4.350 -0.000 0.000 0.255 201 T C 0.682 175.343 174.700 -0.065 0.000 1.113 201 T CA -0.126 61.897 62.100 -0.129 0.000 1.082 201 T CB -0.103 68.698 68.868 -0.111 0.000 0.939 201 T HN 0.465 nan 8.240 nan 0.000 0.506 202 K N 2.012 122.373 120.400 -0.064 0.000 2.322 202 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 202 K C 0.164 176.800 176.600 0.060 0.000 1.042 202 K CA -0.447 55.839 56.287 -0.002 0.000 0.958 202 K CB 0.925 33.425 32.500 0.000 0.000 0.984 202 K HN -0.022 nan 8.250 nan 0.000 0.473 203 D N 2.147 122.570 120.400 0.037 0.000 2.149 203 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 203 D C 1.073 177.423 176.300 0.084 0.000 0.990 203 D CA 1.386 55.419 54.000 0.056 0.000 0.839 203 D CB 0.209 41.027 40.800 0.030 0.000 0.948 203 D HN 0.406 nan 8.370 nan 0.000 0.460 204 R N -0.299 120.208 120.500 0.013 0.000 2.335 204 R HA 0.075 4.415 4.340 -0.000 0.000 0.223 204 R C 0.218 176.631 176.300 0.188 0.000 0.940 204 R CA -0.413 55.659 56.100 -0.046 0.000 1.086 204 R CB -0.181 29.773 30.300 -0.577 0.000 1.073 204 R HN 0.085 nan 8.270 nan 0.000 0.504 205 F N 1.250 121.226 119.950 0.044 0.000 2.472 205 F HA 0.093 4.620 4.527 -0.000 0.000 0.364 205 F C 0.956 176.804 175.800 0.081 0.000 1.090 205 F CA -0.383 57.639 58.000 0.037 0.000 1.188 205 F CB 0.610 39.582 39.000 -0.046 0.000 1.105 205 F HN -0.165 nan 8.300 nan 0.000 0.536 206 L N 5.007 125.913 121.223 -0.529 0.000 2.253 206 L HA 0.411 4.751 4.340 -0.000 0.000 0.205 206 L C 1.311 177.726 176.870 -0.758 0.000 1.078 206 L CA 0.618 55.199 54.840 -0.431 0.000 0.805 206 L CB -0.738 41.205 42.059 -0.193 0.000 0.963 206 L HN 0.894 nan 8.230 nan 0.000 0.459 207 G N -0.520 107.466 108.800 -1.357 0.000 2.339 207 G HA2 0.172 4.132 3.960 -0.000 0.000 0.275 207 G HA3 0.172 4.132 3.960 -0.000 0.000 0.275 207 G C -1.056 173.562 174.900 -0.470 0.000 1.323 207 G CA -0.184 44.403 45.100 -0.855 0.000 0.927 207 G HN 0.022 nan 8.290 nan 0.000 0.486 208 T N -1.624 112.759 114.554 -0.285 0.000 2.887 208 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 208 T C -0.586 173.974 174.700 -0.234 0.000 1.021 208 T CA -0.835 61.097 62.100 -0.280 0.000 1.000 208 T CB 1.863 70.311 68.868 -0.700 0.000 1.034 208 T HN 0.820 nan 8.240 nan 0.000 0.467 209 I N 2.528 122.998 120.570 -0.166 0.000 2.362 209 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 209 I C 0.669 176.804 176.117 0.030 0.000 0.994 209 I CA -0.680 60.522 61.300 -0.163 0.000 1.158 209 I CB 1.179 38.994 38.000 -0.308 0.000 1.315 209 I HN 0.762 nan 8.210 nan 0.000 0.451 210 S N 4.350 120.087 115.700 0.061 0.000 2.573 210 S HA 0.042 4.512 4.470 -0.000 0.000 0.277 210 S C 0.420 175.060 174.600 0.068 0.000 1.346 210 S CA -0.191 58.076 58.200 0.110 0.000 1.034 210 S CB 0.881 64.124 63.200 0.072 0.000 0.879 210 S HN 0.647 nan 8.310 nan 0.000 0.528 229 K N 0.536 120.947 120.400 0.019 0.000 2.234 229 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 229 K C 1.205 177.822 176.600 0.029 0.000 1.011 229 K CA 0.984 57.285 56.287 0.023 0.000 0.889 229 K CB -1.317 31.199 32.500 0.026 0.000 1.011 229 K HN 1.022 nan 8.250 nan 0.000 0.505 230 D N -1.340 119.077 120.400 0.028 0.000 2.310 230 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 230 D C 2.097 178.424 176.300 0.045 0.000 0.965 230 D CA 2.180 56.198 54.000 0.029 0.000 0.879 230 D CB -1.024 39.789 40.800 0.022 0.000 0.921 230 D HN 0.948 nan 8.370 nan 0.000 0.510 231 Y N 0.692 121.030 120.300 0.062 0.000 2.145 231 Y HA 0.075 4.625 4.550 -0.000 0.000 0.286 231 Y C 2.642 178.650 175.900 0.180 0.000 1.145 231 Y CA 1.653 59.820 58.100 0.112 0.000 1.148 231 Y CB -0.593 37.933 38.460 0.111 0.000 0.981 231 Y HN 0.342 nan 8.280 nan 0.000 0.507 232 I N 1.311 121.952 120.570 0.118 0.000 2.394 232 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 232 I C 2.734 178.918 176.117 0.112 0.000 1.136 232 I CA 1.386 62.755 61.300 0.114 0.000 1.425 232 I CB -1.713 36.311 38.000 0.039 0.000 1.079 232 I HN 0.508 nan 8.210 nan 0.000 0.425 233 K N 0.905 121.346 120.400 0.068 0.000 2.148 233 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 233 K C 1.925 178.540 176.600 0.025 0.000 1.050 233 K CA 1.381 57.691 56.287 0.039 0.000 0.942 233 K CB -0.900 31.614 32.500 0.023 0.000 0.724 233 K HN 0.510 nan 8.250 nan 0.000 0.446 234 E N -1.169 119.042 120.200 0.018 0.000 2.072 234 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 234 E C 1.968 178.498 176.600 -0.116 0.000 0.985 234 E CA 1.120 57.481 56.400 -0.065 0.000 0.801 234 E CB -0.227 29.409 29.700 -0.108 0.000 0.750 234 E HN 0.738 nan 8.360 nan 0.000 0.452 235 Y N 1.545 121.814 120.300 -0.052 0.000 2.181 235 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 235 Y C 2.259 178.115 175.900 -0.072 0.000 1.146 235 Y CA 1.351 59.409 58.100 -0.070 0.000 1.164 235 Y CB -0.012 38.405 38.460 -0.071 0.000 0.982 235 Y HN 0.055 nan 8.280 nan 0.000 0.515 236 E N -0.109 120.149 120.200 0.097 0.000 2.070 236 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 236 E C 1.861 178.461 176.600 -0.001 0.000 1.004 236 E CA 1.512 57.931 56.400 0.032 0.000 0.805 236 E CB -0.331 29.382 29.700 0.022 0.000 0.744 236 E HN 0.451 nan 8.360 nan 0.000 0.451 237 N N 0.255 118.944 118.700 -0.018 0.000 2.043 237 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 237 N C 1.674 177.145 175.510 -0.065 0.000 1.037 237 N CA 1.073 54.098 53.050 -0.043 0.000 0.851 237 N CB -0.031 38.421 38.487 -0.058 0.000 1.027 237 N HN 0.044 nan 8.380 nan 0.000 0.422 238 I N 0.361 120.872 120.570 -0.097 0.000 2.163 238 I HA -0.201 3.968 4.170 -0.000 0.000 0.243 238 I C 2.105 178.185 176.117 -0.061 0.000 1.085 238 I CA 0.904 62.129 61.300 -0.124 0.000 1.347 238 I CB -1.234 36.653 38.000 -0.187 0.000 1.044 238 I HN 0.261 nan 8.210 nan 0.000 0.408 239 L N 0.933 122.135 121.223 -0.035 0.000 2.027 239 L HA -0.187 4.152 4.340 -0.000 0.000 0.206 239 L C 2.544 179.426 176.870 0.020 0.000 1.074 239 L CA 1.898 56.731 54.840 -0.011 0.000 0.745 239 L CB -0.934 41.107 42.059 -0.029 0.000 0.898 239 L HN 0.341 nan 8.230 nan 0.000 0.433 240 E N -0.385 119.810 120.200 -0.008 0.000 2.070 240 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 240 E C 2.231 178.815 176.600 -0.026 0.000 1.004 240 E CA 2.052 58.442 56.400 -0.017 0.000 0.805 240 E CB -0.258 29.430 29.700 -0.020 0.000 0.744 240 E HN 0.630 nan 8.360 nan 0.000 0.451 241 I N 0.263 120.818 120.570 -0.025 0.000 2.252 241 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 241 I C 2.295 178.389 176.117 -0.039 0.000 1.102 241 I CA 0.872 62.153 61.300 -0.032 0.000 1.385 241 I CB -0.346 37.627 38.000 -0.045 0.000 1.064 241 I HN 0.196 nan 8.210 nan 0.000 0.414 242 F N 1.803 121.625 119.950 -0.214 0.000 2.069 242 F HA -0.235 4.292 4.527 0.000 0.000 0.298 242 F C 2.195 177.786 175.800 -0.349 0.000 1.113 242 F CA 1.777 59.555 58.000 -0.370 0.000 1.214 242 F CB -0.397 38.360 39.000 -0.405 0.000 0.978 242 F HN -0.125 nan 8.300 nan 0.000 0.474 243 L N -0.226 120.839 121.223 -0.263 0.000 2.191 243 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 243 L C 2.326 179.038 176.870 -0.263 0.000 1.103 243 L CA 1.232 55.882 54.840 -0.318 0.000 0.769 243 L CB -0.611 41.392 42.059 -0.093 0.000 0.908 243 L HN 0.083 nan 8.230 nan 0.000 0.438 244 K N 0.326 120.616 120.400 -0.183 0.000 2.103 244 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 244 K C 2.038 178.557 176.600 -0.135 0.000 1.052 244 K CA 1.231 57.445 56.287 -0.121 0.000 0.945 244 K CB 0.054 32.513 32.500 -0.069 0.000 0.722 244 K HN 0.112 nan 8.250 nan 0.000 0.443 245 K N 0.247 120.534 120.400 -0.187 0.000 2.228 245 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 245 K C 0.933 177.456 176.600 -0.128 0.000 1.051 245 K CA 0.445 56.677 56.287 -0.092 0.000 0.960 245 K CB -0.120 32.409 32.500 0.048 0.000 0.743 245 K HN 0.245 nan 8.250 nan 0.000 0.458 246 I N 0.000 120.339 120.570 -0.385 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.104 61.300 -0.327 0.000 1.566 246 I CB 0.000 37.470 38.000 -0.884 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494