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 2oxe_1_A DATA FIRST_RESID 18 DATA SEQUENCE KEVcYGQLGc FSDEKPWAGT LQRPVKLLPW SPEDIDTRFL LYTNENPNNF DATA SEQUENCE QLITGTEPDT IEASNFQLDR KTRFIIHGFL DKAEDSWPSD McKKMFEVEK DATA SEQUENCE VNcICVDWRH GSRAMYTQAV QNIRVVGAET AFLIQALSTQ LGYSLEDVHV DATA SEQUENCE IGHSLGAHTA AEAGRRLGGR VGRITGLDPA GPCFQDEPEE VRLDPSDAVF DATA SEQUENCE VDVIHTDSSP IVPSLGFGMS QKVGHLDFFP NGGKEMPGcX XXXXXXXXXX DATA SEQUENCE DGIWEGIGGF VScNHLRSFE YYSSSVLNPD GFLGYPcASY DEFQESKcFP DATA SEQUENCE cPAEGcPKMG HYADQFKGKT SAVEQTFFLN TGESGNFTSW RYKVSVTLSG DATA SEQUENCE KEKVNGYIRI ALYGSNENSK QYEIFKGSLK PDASHTCAID VDFNVGKIQK DATA SEQUENCE VKFLWNKXXX XXXEPKLGAS QITVQSGEDG TEYNFcSSDT VEENVLQSLY DATA SEQUENCE Pc 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.601 176.600 0.002 0.000 0.988 18 K CA 0.000 56.290 56.287 0.006 0.000 0.838 18 K CB 0.000 32.505 32.500 0.009 0.000 1.064 19 E N -0.521 119.670 120.200 -0.014 0.000 2.407 19 E HA 0.775 5.126 4.350 0.003 0.000 0.279 19 E C -1.521 175.042 176.600 -0.063 0.000 1.012 19 E CA -1.023 55.359 56.400 -0.030 0.000 0.800 19 E CB 2.227 31.904 29.700 -0.037 0.000 1.276 19 E HN 0.715 nan 8.360 nan 0.000 0.452 20 V N 0.449 120.304 119.914 -0.098 0.000 2.823 20 V HA 0.631 4.752 4.120 0.003 0.000 0.312 20 V C -1.344 174.565 176.094 -0.309 0.000 1.072 20 V CA -0.407 61.753 62.300 -0.233 0.000 0.937 20 V CB 1.705 33.339 31.823 -0.316 0.000 1.013 20 V HN 1.018 nan 8.190 nan 0.000 0.430 21 c N 4.609 122.971 118.600 -0.396 0.000 2.563 21 c HA 0.593 5.164 4.570 0.003 0.000 0.314 21 c C -0.692 173.186 174.090 -0.354 0.000 1.199 21 c CA -0.715 55.441 56.329 -0.288 0.000 1.564 21 c CB 1.131 43.563 42.510 -0.129 0.000 2.173 21 c HN 0.877 nan 8.230 nan 0.000 0.485 22 Y N 1.994 122.375 120.300 0.135 0.000 2.638 22 Y HA 0.441 4.993 4.550 0.003 0.000 0.367 22 Y C 1.326 177.251 175.900 0.042 0.000 1.001 22 Y CA 0.407 58.558 58.100 0.086 0.000 1.133 22 Y CB 0.512 39.037 38.460 0.107 0.000 1.199 22 Y HN 1.158 nan 8.280 nan 0.000 0.642 23 G N 1.060 109.944 108.800 0.139 0.000 2.672 23 G HA2 -0.422 3.539 3.960 0.003 0.000 0.324 23 G HA3 -0.422 3.539 3.960 0.003 0.000 0.324 23 G C 0.989 175.933 174.900 0.073 0.000 1.286 23 G CA 0.962 46.109 45.100 0.079 0.000 1.004 23 G HN 0.574 nan 8.290 nan 0.000 0.548 24 Q N 0.144 119.975 119.800 0.051 0.000 2.436 24 Q HA 0.233 4.574 4.340 0.003 0.000 0.209 24 Q C 2.607 178.674 176.000 0.113 0.000 0.965 24 Q CA 0.712 56.572 55.803 0.095 0.000 0.910 24 Q CB 0.005 28.828 28.738 0.140 0.000 0.980 24 Q HN 0.587 nan 8.270 nan 0.000 0.491 25 L N -0.197 121.068 121.223 0.070 0.000 2.554 25 L HA 0.085 4.427 4.340 0.003 0.000 0.226 25 L C 1.084 178.005 176.870 0.085 0.000 1.137 25 L CA 0.285 55.206 54.840 0.135 0.000 0.863 25 L CB -0.580 41.605 42.059 0.209 0.000 0.985 25 L HN 0.315 nan 8.230 nan 0.000 0.451 26 G N -0.691 108.131 108.800 0.037 0.000 2.632 26 G HA2 -0.232 3.729 3.960 0.003 0.000 0.224 26 G HA3 -0.232 3.729 3.960 0.003 0.000 0.224 26 G C -0.487 174.280 174.900 -0.221 0.000 1.341 26 G CA -0.468 44.562 45.100 -0.116 0.000 0.880 26 G HN 0.154 nan 8.290 nan 0.000 0.566 27 c N -0.725 117.641 118.600 -0.391 0.000 2.397 27 c HA 0.865 5.436 4.570 0.003 0.000 0.343 27 c C -0.448 173.232 174.090 -0.684 0.000 1.188 27 c CA -0.385 55.731 56.329 -0.356 0.000 1.992 27 c CB 0.604 42.996 42.510 -0.197 0.000 2.358 27 c HN 0.549 nan 8.230 nan 0.000 0.518 28 F N 1.445 121.267 119.950 -0.214 0.000 2.579 28 F HA 0.499 5.028 4.527 0.003 0.000 0.325 28 F C 0.447 176.104 175.800 -0.239 0.000 1.162 28 F CA -0.270 57.561 58.000 -0.281 0.000 0.946 28 F CB 1.452 40.297 39.000 -0.258 0.000 1.211 28 F HN 0.623 nan 8.300 nan 0.000 0.447 29 S N 0.037 115.676 115.700 -0.102 0.000 2.718 29 S HA 0.499 4.971 4.470 0.003 0.000 0.300 29 S C 0.062 174.678 174.600 0.027 0.000 1.117 29 S CA -0.605 57.584 58.200 -0.019 0.000 1.002 29 S CB 1.618 64.830 63.200 0.019 0.000 1.092 29 S HN 0.609 nan 8.310 nan 0.000 0.542 30 D N -0.759 119.684 120.400 0.073 0.000 2.368 30 D HA 0.079 4.721 4.640 0.003 0.000 0.218 30 D C 0.512 176.897 176.300 0.141 0.000 1.112 30 D CA -0.387 53.680 54.000 0.112 0.000 0.834 30 D CB -0.465 40.371 40.800 0.060 0.000 0.953 30 D HN 0.824 nan 8.370 nan 0.000 0.505 31 E N 1.119 121.418 120.200 0.164 0.000 2.422 31 E HA -0.006 4.345 4.350 0.003 0.000 0.260 31 E C -0.129 176.555 176.600 0.140 0.000 1.108 31 E CA -0.511 55.969 56.400 0.133 0.000 0.943 31 E CB 0.709 30.484 29.700 0.125 0.000 0.961 31 E HN -0.076 nan 8.360 nan 0.000 0.443 32 K N 2.125 122.549 120.400 0.039 0.000 2.485 32 K HA 0.043 4.364 4.320 0.003 0.000 0.277 32 K C -1.782 174.741 176.600 -0.130 0.000 0.990 32 K CA -1.075 55.186 56.287 -0.044 0.000 0.994 32 K CB 0.175 32.643 32.500 -0.052 0.000 0.906 32 K HN 0.489 nan 8.250 nan 0.000 0.488 33 P HA 0.084 nan 4.420 nan 0.000 0.266 33 P C 0.255 177.350 177.300 -0.342 0.000 1.381 33 P CA -0.058 62.846 63.100 -0.327 0.000 0.940 33 P CB 0.044 31.514 31.700 -0.384 0.000 1.435 34 W N 1.339 122.607 121.300 -0.054 0.000 2.388 34 W HA 0.173 4.834 4.660 0.002 0.000 0.294 34 W C 1.091 177.558 176.519 -0.087 0.000 1.212 34 W CA 0.774 58.081 57.345 -0.063 0.000 1.271 34 W CB -0.151 29.295 29.460 -0.023 0.000 1.126 34 W HN -0.007 nan 8.180 nan 0.000 0.535 35 A N -1.851 121.041 122.820 0.120 0.000 2.557 35 A HA 0.592 4.914 4.320 0.003 0.000 0.292 35 A C 0.575 178.166 177.584 0.012 0.000 1.139 35 A CA -0.204 51.859 52.037 0.042 0.000 0.665 35 A CB 0.296 19.331 19.000 0.059 0.000 1.285 35 A HN 0.597 nan 8.150 nan 0.000 0.433 36 G N -0.217 108.581 108.800 -0.003 0.000 2.221 36 G HA2 0.102 4.064 3.960 0.003 0.000 0.265 36 G HA3 0.102 4.064 3.960 0.003 0.000 0.265 36 G C 0.354 175.240 174.900 -0.024 0.000 1.041 36 G CA 1.455 46.550 45.100 -0.008 0.000 0.807 36 G HN 2.416 nan 8.290 nan 0.000 0.502 37 T N -3.069 111.461 114.554 -0.040 0.000 2.930 37 T HA 0.713 5.064 4.350 0.003 0.000 0.290 37 T C 1.646 176.315 174.700 -0.052 0.000 1.052 37 T CA -0.395 61.673 62.100 -0.053 0.000 1.017 37 T CB 1.725 70.545 68.868 -0.081 0.000 1.137 37 T HN 0.187 nan 8.240 nan 0.000 0.511 38 L N 0.244 121.438 121.223 -0.049 0.000 2.010 38 L HA -0.218 4.124 4.340 0.003 0.000 0.219 38 L C 2.980 179.820 176.870 -0.051 0.000 1.077 38 L CA 1.640 56.455 54.840 -0.042 0.000 0.773 38 L CB -0.894 41.142 42.059 -0.039 0.000 0.892 38 L HN 0.717 nan 8.230 nan 0.000 0.436 39 Q N 0.190 119.947 119.800 -0.070 0.000 2.224 39 Q HA -0.087 4.254 4.340 0.003 0.000 0.203 39 Q C 0.749 176.690 176.000 -0.099 0.000 0.970 39 Q CA 1.140 56.891 55.803 -0.087 0.000 0.865 39 Q CB 0.076 28.744 28.738 -0.118 0.000 0.922 39 Q HN 0.472 nan 8.270 nan 0.000 0.445 40 R N 0.153 120.594 120.500 -0.097 0.000 2.748 40 R HA 0.159 4.500 4.340 0.003 0.000 0.283 40 R C -1.824 174.443 176.300 -0.054 0.000 1.507 40 R CA -1.238 54.806 56.100 -0.093 0.000 1.666 40 R CB 0.953 31.180 30.300 -0.121 0.000 1.237 40 R HN 0.013 nan 8.270 nan 0.000 0.633 41 P HA -0.124 nan 4.420 nan 0.000 0.214 41 P C 0.402 177.694 177.300 -0.013 0.000 1.162 41 P CA 0.920 64.006 63.100 -0.022 0.000 0.879 41 P CB 0.211 31.903 31.700 -0.013 0.000 0.786 42 V N 1.666 121.573 119.914 -0.010 0.000 2.572 42 V HA 0.024 4.146 4.120 0.003 0.000 0.291 42 V C 0.965 177.058 176.094 -0.002 0.000 1.039 42 V CA -0.051 62.249 62.300 -0.001 0.000 1.055 42 V CB -0.260 31.566 31.823 0.004 0.000 0.969 42 V HN 0.021 nan 8.190 nan 0.000 0.482 43 K N 5.238 125.643 120.400 0.008 0.000 2.228 43 K HA 0.378 4.699 4.320 0.003 0.000 0.284 43 K C -0.625 175.984 176.600 0.015 0.000 1.088 43 K CA 0.018 56.314 56.287 0.015 0.000 0.941 43 K CB 0.074 32.587 32.500 0.020 0.000 1.158 43 K HN 0.491 nan 8.250 nan 0.000 0.438 44 L N 3.441 124.667 121.223 0.006 0.000 2.358 44 L HA 0.580 4.921 4.340 0.003 0.000 0.268 44 L C -0.281 176.588 176.870 -0.002 0.000 1.032 44 L CA -0.997 53.843 54.840 -0.001 0.000 0.805 44 L CB 1.027 43.066 42.059 -0.034 0.000 1.253 44 L HN 0.356 nan 8.230 nan 0.000 0.452 45 L N 1.646 122.869 121.223 0.000 0.000 2.388 45 L HA 0.536 4.877 4.340 0.003 0.000 0.264 45 L C -2.312 174.542 176.870 -0.026 0.000 0.998 45 L CA -1.888 52.946 54.840 -0.011 0.000 0.817 45 L CB 2.557 44.626 42.059 0.015 0.000 1.338 45 L HN 0.350 nan 8.230 nan 0.000 0.414 46 P HA -0.068 nan 4.420 nan 0.000 0.269 46 P C -0.858 176.495 177.300 0.088 0.000 1.217 46 P CA -0.184 62.832 63.100 -0.141 0.000 0.783 46 P CB 0.442 31.939 31.700 -0.338 0.000 0.898 47 W N 0.695 121.940 121.300 -0.092 0.000 2.049 47 W HA 0.124 4.785 4.660 0.002 0.000 0.356 47 W C 1.101 177.451 176.519 -0.282 0.000 1.323 47 W CA -0.555 56.734 57.345 -0.093 0.000 1.336 47 W CB -0.738 28.674 29.460 -0.080 0.000 1.176 47 W HN 0.344 nan 8.180 nan 0.000 0.623 48 S N 0.889 116.533 115.700 -0.093 0.000 2.572 48 S HA 0.107 4.578 4.470 0.003 0.000 0.279 48 S C -1.665 172.638 174.600 -0.494 0.000 1.341 48 S CA -0.817 57.037 58.200 -0.577 0.000 1.043 48 S CB 1.215 64.260 63.200 -0.258 0.000 0.887 48 S HN 0.149 nan 8.310 nan 0.000 0.516 49 P HA -0.183 nan 4.420 nan 0.000 0.216 49 P C 1.452 178.632 177.300 -0.200 0.000 1.150 49 P CA 1.393 64.284 63.100 -0.349 0.000 0.843 49 P CB -0.034 31.481 31.700 -0.308 0.000 0.787 50 E N -0.729 119.356 120.200 -0.193 0.000 2.208 50 E HA -0.155 4.197 4.350 0.003 0.000 0.193 50 E C 1.134 177.657 176.600 -0.129 0.000 0.988 50 E CA 1.104 57.421 56.400 -0.138 0.000 0.828 50 E CB -1.068 28.558 29.700 -0.124 0.000 0.763 50 E HN 0.277 nan 8.360 nan 0.000 0.478 51 D N 0.674 120.995 120.400 -0.131 0.000 2.249 51 D HA 0.096 4.738 4.640 0.003 0.000 0.205 51 D C 2.012 178.352 176.300 0.067 0.000 0.962 51 D CA 0.352 54.280 54.000 -0.121 0.000 0.860 51 D CB 0.064 40.710 40.800 -0.258 0.000 0.955 51 D HN 0.217 nan 8.370 nan 0.000 0.505 52 I N 0.149 120.787 120.570 0.113 0.000 2.584 52 I HA -0.131 4.041 4.170 0.003 0.000 0.255 52 I C 0.252 176.462 176.117 0.153 0.000 1.145 52 I CA 0.280 61.711 61.300 0.219 0.000 1.462 52 I CB 0.129 38.204 38.000 0.124 0.000 1.102 52 I HN -0.125 nan 8.210 nan 0.000 0.433 53 D N 1.932 122.349 120.400 0.028 0.000 2.699 53 D HA -0.154 4.487 4.640 0.003 0.000 0.239 53 D C -0.105 176.194 176.300 -0.002 0.000 1.136 53 D CA 0.472 54.468 54.000 -0.006 0.000 0.668 53 D CB -1.000 39.788 40.800 -0.020 0.000 1.060 53 D HN 0.149 nan 8.370 nan 0.000 0.429 54 T N 2.276 116.796 114.554 -0.056 0.000 2.908 54 T HA 0.203 4.555 4.350 0.003 0.000 0.301 54 T C 0.570 175.083 174.700 -0.311 0.000 1.019 54 T CA -0.043 61.950 62.100 -0.178 0.000 1.152 54 T CB 0.677 69.379 68.868 -0.277 0.000 0.966 54 T HN 0.116 nan 8.240 nan 0.000 0.540 55 R N 2.289 122.554 120.500 -0.392 0.000 2.575 55 R HA 0.355 4.697 4.340 0.003 0.000 0.293 55 R C -1.312 174.688 176.300 -0.500 0.000 0.983 55 R CA -0.636 55.246 56.100 -0.363 0.000 0.887 55 R CB 1.437 31.608 30.300 -0.215 0.000 1.184 55 R HN 0.545 nan 8.270 nan 0.000 0.445 56 F N 3.648 123.574 119.950 -0.039 0.000 2.334 56 F HA 0.388 4.917 4.527 0.003 0.000 0.367 56 F C 0.566 176.287 175.800 -0.133 0.000 1.115 56 F CA -0.729 57.256 58.000 -0.025 0.000 1.116 56 F CB 0.880 39.913 39.000 0.056 0.000 1.230 56 F HN 0.108 nan 8.300 nan 0.000 0.484 57 L N 5.436 126.603 121.223 -0.095 0.000 2.259 57 L HA 0.406 4.748 4.340 0.003 0.000 0.288 57 L C -0.475 176.291 176.870 -0.173 0.000 1.051 57 L CA -0.829 53.812 54.840 -0.331 0.000 0.824 57 L CB 0.847 42.501 42.059 -0.676 0.000 1.206 57 L HN 0.465 nan 8.230 nan 0.000 0.429 58 L N 4.446 125.594 121.223 -0.125 0.000 2.281 58 L HA 0.414 4.755 4.340 0.003 0.000 0.285 58 L C -0.893 175.879 176.870 -0.163 0.000 1.074 58 L CA 0.304 55.118 54.840 -0.043 0.000 0.817 58 L CB 0.274 42.363 42.059 0.050 0.000 1.168 58 L HN 0.244 nan 8.230 nan 0.000 0.434 59 Y N 3.125 123.537 120.300 0.187 0.000 2.420 59 Y HA 0.744 5.295 4.550 0.003 0.000 0.334 59 Y C 0.572 176.624 175.900 0.252 0.000 1.094 59 Y CA -0.558 57.693 58.100 0.252 0.000 1.126 59 Y CB 2.179 40.878 38.460 0.397 0.000 1.217 59 Y HN 0.590 nan 8.280 nan 0.000 0.462 60 T N 0.819 115.441 114.554 0.112 0.000 2.864 60 T HA 0.159 4.511 4.350 0.003 0.000 0.299 60 T C 0.478 174.680 174.700 -0.829 0.000 1.166 60 T CA -0.942 61.066 62.100 -0.152 0.000 1.007 60 T CB 1.395 70.221 68.868 -0.071 0.000 1.219 60 T HN 0.587 nan 8.240 nan 0.000 0.506 61 N N 0.740 119.014 118.700 -0.710 0.000 2.137 61 N HA -0.142 4.599 4.740 0.003 0.000 0.190 61 N C 1.403 176.666 175.510 -0.412 0.000 1.017 61 N CA 1.397 54.048 53.050 -0.664 0.000 0.859 61 N CB 0.023 38.399 38.487 -0.185 0.000 1.002 61 N HN 0.556 nan 8.380 nan 0.000 0.428 62 E N -0.134 119.912 120.200 -0.256 0.000 2.285 62 E HA 0.013 4.365 4.350 0.003 0.000 0.194 62 E C -0.265 176.249 176.600 -0.144 0.000 0.997 62 E CA 0.552 56.861 56.400 -0.153 0.000 0.845 62 E CB -0.050 29.597 29.700 -0.089 0.000 0.782 62 E HN 0.511 nan 8.360 nan 0.000 0.491 63 N N -0.461 118.135 118.700 -0.173 0.000 2.790 63 N HA 0.141 4.882 4.740 0.003 0.000 0.256 63 N C -2.620 172.852 175.510 -0.063 0.000 1.409 63 N CA -1.487 51.505 53.050 -0.097 0.000 0.799 63 N CB 1.381 39.836 38.487 -0.053 0.000 1.170 63 N HN -0.126 nan 8.380 nan 0.000 0.507 64 P HA 0.096 nan 4.420 nan 0.000 0.226 64 P C 0.558 178.013 177.300 0.258 0.000 1.161 64 P CA 0.747 63.828 63.100 -0.031 0.000 0.804 64 P CB 0.610 32.231 31.700 -0.131 0.000 0.829 65 N N -0.820 117.986 118.700 0.177 0.000 2.428 65 N HA 0.036 4.778 4.740 0.003 0.000 0.181 65 N C 0.301 175.957 175.510 0.245 0.000 1.028 65 N CA 0.628 53.782 53.050 0.173 0.000 0.877 65 N CB -0.425 38.105 38.487 0.071 0.000 1.064 65 N HN 0.104 nan 8.380 nan 0.000 0.434 66 N N 1.846 120.615 118.700 0.115 0.000 2.444 66 N HA 0.160 4.901 4.740 0.003 0.000 0.262 66 N C -0.468 174.945 175.510 -0.162 0.000 0.974 66 N CA -0.436 52.571 53.050 -0.072 0.000 0.933 66 N CB 1.052 39.442 38.487 -0.161 0.000 1.137 66 N HN 0.083 nan 8.380 nan 0.000 0.498 67 F N 0.207 120.028 119.950 -0.215 0.000 2.490 67 F HA 0.301 4.830 4.527 0.002 0.000 0.336 67 F C 0.384 176.024 175.800 -0.268 0.000 1.178 67 F CA -0.638 57.020 58.000 -0.570 0.000 1.301 67 F CB 0.400 38.911 39.000 -0.815 0.000 1.175 67 F HN 0.240 nan 8.300 nan 0.000 0.593 68 Q N 1.834 121.686 119.800 0.086 0.000 2.282 68 Q HA 0.487 4.829 4.340 0.003 0.000 0.260 68 Q C -1.459 174.643 176.000 0.170 0.000 0.964 68 Q CA -1.210 54.669 55.803 0.126 0.000 0.880 68 Q CB 2.383 31.148 28.738 0.044 0.000 1.286 68 Q HN 0.671 nan 8.270 nan 0.000 0.445 69 L N 4.967 126.303 121.223 0.188 0.000 2.261 69 L HA 0.447 4.789 4.340 0.003 0.000 0.289 69 L C -0.867 176.056 176.870 0.089 0.000 1.059 69 L CA 0.010 54.921 54.840 0.119 0.000 0.816 69 L CB 0.445 42.590 42.059 0.143 0.000 1.191 69 L HN 0.503 nan 8.230 nan 0.000 0.431 70 I N 1.411 122.039 120.570 0.096 0.000 2.646 70 I HA 0.852 5.023 4.170 0.003 0.000 0.299 70 I C -0.294 175.902 176.117 0.131 0.000 1.036 70 I CA -0.492 60.854 61.300 0.077 0.000 1.074 70 I CB 2.265 40.275 38.000 0.017 0.000 1.258 70 I HN 0.566 nan 8.210 nan 0.000 0.430 71 T N 0.377 114.980 114.554 0.082 0.000 2.906 71 T HA 0.545 4.896 4.350 0.003 0.000 0.295 71 T C 0.664 175.394 174.700 0.050 0.000 1.061 71 T CA -0.322 61.847 62.100 0.114 0.000 1.000 71 T CB 1.681 70.619 68.868 0.117 0.000 1.103 71 T HN 0.850 nan 8.240 nan 0.000 0.486 72 G N 0.399 109.255 108.800 0.094 0.000 2.494 72 G HA2 0.028 3.989 3.960 0.003 0.000 0.216 72 G HA3 0.028 3.989 3.960 0.003 0.000 0.216 72 G C 1.210 176.265 174.900 0.258 0.000 1.140 72 G CA 0.688 45.878 45.100 0.150 0.000 0.801 72 G HN 0.770 nan 8.290 nan 0.000 0.536 73 T N 1.285 115.979 114.554 0.234 0.000 2.746 73 T HA -0.056 4.295 4.350 0.003 0.000 0.267 73 T C 0.790 175.559 174.700 0.115 0.000 1.039 73 T CA 1.392 63.605 62.100 0.188 0.000 1.142 73 T CB -0.119 68.787 68.868 0.065 0.000 0.866 73 T HN 0.599 nan 8.240 nan 0.000 0.444 74 E N 1.692 121.937 120.200 0.075 0.000 2.683 74 E HA 0.223 4.574 4.350 0.003 0.000 0.224 74 E C -2.411 174.202 176.600 0.021 0.000 1.046 74 E CA -2.015 54.411 56.400 0.043 0.000 0.811 74 E CB 1.211 30.931 29.700 0.034 0.000 1.296 74 E HN 0.195 nan 8.360 nan 0.000 0.421 75 P HA -0.021 nan 4.420 nan 0.000 0.252 75 P C -0.383 176.899 177.300 -0.031 0.000 1.265 75 P CA 0.279 63.360 63.100 -0.032 0.000 0.775 75 P CB 0.354 32.026 31.700 -0.047 0.000 1.128 76 D N -0.382 120.012 120.400 -0.010 0.000 2.277 76 D HA -0.099 4.543 4.640 0.003 0.000 0.208 76 D C 2.137 178.435 176.300 -0.003 0.000 0.962 76 D CA 1.452 55.449 54.000 -0.005 0.000 0.865 76 D CB -0.628 40.175 40.800 0.004 0.000 0.939 76 D HN 0.245 nan 8.370 nan 0.000 0.510 77 T N -0.583 113.969 114.554 -0.002 0.000 2.720 77 T HA -0.147 4.204 4.350 0.003 0.000 0.268 77 T C 2.006 176.701 174.700 -0.008 0.000 1.037 77 T CA 0.704 62.806 62.100 0.004 0.000 1.144 77 T CB -0.319 68.559 68.868 0.015 0.000 0.864 77 T HN 0.057 nan 8.240 nan 0.000 0.444 78 I N 1.665 122.207 120.570 -0.047 0.000 2.142 78 I HA -0.111 4.060 4.170 0.003 0.000 0.240 78 I C 2.810 178.912 176.117 -0.025 0.000 1.078 78 I CA 1.544 62.790 61.300 -0.091 0.000 1.343 78 I CB -1.372 36.487 38.000 -0.236 0.000 1.046 78 I HN 0.376 nan 8.210 nan 0.000 0.405 79 E N 1.422 121.610 120.200 -0.020 0.000 2.048 79 E HA -0.273 4.079 4.350 0.003 0.000 0.202 79 E C 2.237 178.857 176.600 0.033 0.000 1.021 79 E CA 2.110 58.520 56.400 0.017 0.000 0.825 79 E CB 0.002 29.708 29.700 0.010 0.000 0.756 79 E HN 0.458 nan 8.360 nan 0.000 0.454 80 A N 1.016 123.850 122.820 0.022 0.000 1.986 80 A HA -0.154 4.167 4.320 0.003 0.000 0.220 80 A C 1.760 179.365 177.584 0.034 0.000 1.171 80 A CA 1.486 53.538 52.037 0.025 0.000 0.640 80 A CB -0.603 18.407 19.000 0.018 0.000 0.811 80 A HN 0.444 nan 8.150 nan 0.000 0.451 81 S N -0.750 114.977 115.700 0.046 0.000 2.640 81 S HA 0.170 4.641 4.470 0.003 0.000 0.262 81 S C 0.619 175.267 174.600 0.080 0.000 1.232 81 S CA 0.039 58.275 58.200 0.061 0.000 0.988 81 S CB 0.161 63.406 63.200 0.075 0.000 1.034 81 S HN 0.315 nan 8.310 nan 0.000 0.569 82 N N -0.440 118.304 118.700 0.074 0.000 2.461 82 N HA 0.199 4.941 4.740 0.003 0.000 0.188 82 N C -0.326 175.235 175.510 0.086 0.000 1.134 82 N CA -0.150 52.935 53.050 0.058 0.000 0.878 82 N CB -0.794 37.701 38.487 0.013 0.000 0.972 82 N HN 0.607 nan 8.380 nan 0.000 0.456 83 F N 2.025 121.969 119.950 -0.010 0.000 2.635 83 F HA -0.095 4.434 4.527 0.002 0.000 0.379 83 F C 0.479 176.285 175.800 0.010 0.000 1.094 83 F CA 0.480 58.471 58.000 -0.016 0.000 1.300 83 F CB 0.504 39.475 39.000 -0.049 0.000 1.035 83 F HN -0.012 nan 8.300 nan 0.000 0.581 84 Q N 6.955 126.565 119.800 -0.316 0.000 2.353 84 Q HA 0.266 4.608 4.340 0.003 0.000 0.268 84 Q C 0.601 176.556 176.000 -0.075 0.000 1.045 84 Q CA -0.628 55.122 55.803 -0.088 0.000 0.811 84 Q CB 2.113 30.805 28.738 -0.077 0.000 1.305 84 Q HN 0.809 nan 8.270 nan 0.000 0.447 85 L N 0.969 122.315 121.223 0.206 0.000 2.156 85 L HA -0.140 4.202 4.340 0.003 0.000 0.208 85 L C 1.449 178.468 176.870 0.249 0.000 1.095 85 L CA 1.028 56.097 54.840 0.382 0.000 0.770 85 L CB -0.197 42.051 42.059 0.315 0.000 0.914 85 L HN 0.632 nan 8.230 nan 0.000 0.439 86 D N 0.008 120.481 120.400 0.121 0.000 2.378 86 D HA -0.082 4.559 4.640 0.003 0.000 0.227 86 D C 0.776 177.110 176.300 0.057 0.000 1.012 86 D CA 0.291 54.331 54.000 0.067 0.000 0.905 86 D CB 0.084 40.913 40.800 0.047 0.000 0.895 86 D HN 0.277 nan 8.370 nan 0.000 0.532 87 R N 0.068 120.610 120.500 0.069 0.000 2.711 87 R HA 0.391 4.733 4.340 0.003 0.000 0.284 87 R C -0.124 176.254 176.300 0.129 0.000 0.968 87 R CA -0.911 55.218 56.100 0.048 0.000 0.924 87 R CB 1.791 32.069 30.300 -0.037 0.000 1.162 87 R HN -0.186 nan 8.270 nan 0.000 0.465 88 K N 0.344 120.819 120.400 0.124 0.000 2.336 88 K HA 0.082 4.404 4.320 0.003 0.000 0.262 88 K C -0.715 175.988 176.600 0.171 0.000 0.992 88 K CA 0.798 57.197 56.287 0.187 0.000 0.927 88 K CB 0.675 33.262 32.500 0.146 0.000 0.956 88 K HN 0.437 nan 8.250 nan 0.000 0.495 89 T N 3.309 118.010 114.554 0.245 0.000 2.937 89 T HA 0.435 4.786 4.350 0.003 0.000 0.297 89 T C -1.085 173.732 174.700 0.195 0.000 0.991 89 T CA -0.809 61.372 62.100 0.135 0.000 0.990 89 T CB 0.884 69.814 68.868 0.103 0.000 0.991 89 T HN 0.450 nan 8.240 nan 0.000 0.440 90 R N 2.050 122.603 120.500 0.088 0.000 2.534 90 R HA 0.584 4.925 4.340 0.003 0.000 0.301 90 R C -1.170 175.112 176.300 -0.030 0.000 0.961 90 R CA -0.717 55.456 56.100 0.120 0.000 0.871 90 R CB 1.615 31.995 30.300 0.134 0.000 1.170 90 R HN 0.412 nan 8.270 nan 0.000 0.446 91 F N 2.552 122.511 119.950 0.015 0.000 2.397 91 F HA 0.478 5.007 4.527 0.002 0.000 0.331 91 F C 0.472 176.248 175.800 -0.040 0.000 1.090 91 F CA -0.611 57.406 58.000 0.028 0.000 1.065 91 F CB 1.184 40.214 39.000 0.050 0.000 1.184 91 F HN 0.227 nan 8.300 nan 0.000 0.499 92 I N 4.608 125.271 120.570 0.155 0.000 2.411 92 I HA 0.347 4.519 4.170 0.003 0.000 0.284 92 I C -0.886 175.282 176.117 0.086 0.000 1.012 92 I CA -0.260 61.074 61.300 0.058 0.000 1.119 92 I CB 1.329 39.306 38.000 -0.040 0.000 1.261 92 I HN 0.356 nan 8.210 nan 0.000 0.448 93 I N 6.052 126.688 120.570 0.111 0.000 2.330 93 I HA 0.245 4.417 4.170 0.003 0.000 0.289 93 I C 0.194 176.437 176.117 0.210 0.000 1.001 93 I CA -0.735 60.645 61.300 0.133 0.000 1.193 93 I CB 0.873 38.928 38.000 0.092 0.000 1.345 93 I HN 0.638 nan 8.210 nan 0.000 0.461 94 H N 4.441 123.615 119.070 0.173 0.000 2.660 94 H HA 0.680 5.238 4.556 0.003 0.000 0.374 94 H C 0.386 175.943 175.328 0.382 0.000 1.291 94 H CA -0.318 55.853 56.048 0.204 0.000 1.437 94 H CB 0.691 30.350 29.762 -0.172 0.000 1.509 94 H HN 0.571 nan 8.280 nan 0.000 0.614 95 G N -0.159 108.939 108.800 0.498 0.000 3.039 95 G HA2 0.254 4.216 3.960 0.003 0.000 0.159 95 G HA3 0.254 4.216 3.960 0.003 0.000 0.159 95 G C -1.038 174.038 174.900 0.293 0.000 1.284 95 G CA -0.890 44.461 45.100 0.417 0.000 0.996 95 G HN 0.597 nan 8.290 nan 0.000 0.592 96 F N 0.885 120.913 119.950 0.130 0.000 2.572 96 F HA 0.294 4.822 4.527 0.002 0.000 0.370 96 F C 1.270 176.930 175.800 -0.234 0.000 1.103 96 F CA -0.525 57.433 58.000 -0.070 0.000 1.286 96 F CB -0.053 38.918 39.000 -0.048 0.000 1.105 96 F HN 0.299 nan 8.300 nan 0.000 0.583 97 L N 4.042 124.723 121.223 -0.904 0.000 3.739 97 L HA -0.322 4.019 4.340 0.003 0.000 0.442 97 L C -0.512 176.112 176.870 -0.409 0.000 1.241 97 L CA 0.736 55.102 54.840 -0.791 0.000 0.819 97 L CB -1.306 40.116 42.059 -1.061 0.000 1.679 97 L HN 0.664 nan 8.230 nan 0.000 0.889 98 D N -0.212 119.953 120.400 -0.393 0.000 2.714 98 D HA 0.746 5.388 4.640 0.003 0.000 0.278 98 D C -0.472 175.278 176.300 -0.916 0.000 1.102 98 D CA -0.247 53.502 54.000 -0.418 0.000 1.108 98 D CB 1.533 42.260 40.800 -0.121 0.000 1.444 98 D HN 0.267 nan 8.370 nan 0.000 0.568 99 K N -1.519 118.297 120.400 -0.974 0.000 2.533 99 K HA 0.808 5.130 4.320 0.003 0.000 0.284 99 K C -0.595 175.537 176.600 -0.781 0.000 1.025 99 K CA -0.770 54.917 56.287 -1.000 0.000 0.900 99 K CB 1.305 33.485 32.500 -0.534 0.000 1.519 99 K HN 0.169 nan 8.250 nan 0.000 0.432 100 A N 0.169 122.697 122.820 -0.487 0.000 1.963 100 A HA 0.138 4.460 4.320 0.003 0.000 0.207 100 A C 0.171 177.614 177.584 -0.234 0.000 1.243 100 A CA 0.179 51.995 52.037 -0.369 0.000 0.728 100 A CB -0.392 18.497 19.000 -0.185 0.000 0.895 100 A HN 0.704 nan 8.150 nan 0.000 0.467 101 E N 1.950 122.077 120.200 -0.122 0.000 2.529 101 E HA 0.005 4.356 4.350 0.003 0.000 0.259 101 E C -0.734 175.842 176.600 -0.040 0.000 0.966 101 E CA 0.346 56.760 56.400 0.023 0.000 0.937 101 E CB 0.066 29.811 29.700 0.073 0.000 0.923 101 E HN 0.327 nan 8.360 nan 0.000 0.468 102 D N 1.740 122.145 120.400 0.009 0.000 2.720 102 D HA -0.188 4.453 4.640 0.003 0.000 0.229 102 D C -0.207 176.047 176.300 -0.077 0.000 1.198 102 D CA 1.439 55.425 54.000 -0.023 0.000 0.639 102 D CB -1.049 39.750 40.800 -0.002 0.000 1.003 102 D HN 0.441 nan 8.370 nan 0.000 0.411 103 S N -1.270 114.342 115.700 -0.147 0.000 2.819 103 S HA 0.469 4.941 4.470 0.003 0.000 0.299 103 S C 1.265 175.720 174.600 -0.242 0.000 1.192 103 S CA -0.547 57.540 58.200 -0.188 0.000 0.847 103 S CB 0.996 64.023 63.200 -0.289 0.000 1.224 103 S HN 0.259 nan 8.310 nan 0.000 0.537 104 W N 0.028 121.193 121.300 -0.226 0.000 2.331 104 W HA 0.063 4.725 4.660 0.002 0.000 0.291 104 W C -1.897 174.459 176.519 -0.272 0.000 1.214 104 W CA 1.910 59.089 57.345 -0.276 0.000 1.228 104 W CB -2.753 26.392 29.460 -0.525 0.000 1.135 104 W HN 0.479 nan 8.180 nan 0.000 0.537 105 P HA -0.208 nan 4.420 nan 0.000 0.215 105 P C 2.361 179.448 177.300 -0.355 0.000 1.157 105 P CA 3.527 66.232 63.100 -0.659 0.000 0.863 105 P CB -0.318 30.876 31.700 -0.843 0.000 0.787 106 S N -0.878 114.597 115.700 -0.376 0.000 2.402 106 S HA -0.185 4.286 4.470 0.003 0.000 0.229 106 S C 1.966 176.370 174.600 -0.327 0.000 1.021 106 S CA 1.560 59.479 58.200 -0.468 0.000 0.974 106 S CB -1.478 61.499 63.200 -0.371 0.000 0.800 106 S HN 0.044 nan 8.310 nan 0.000 0.484 107 D N 1.033 121.328 120.400 -0.174 0.000 2.178 107 D HA -0.082 4.560 4.640 0.003 0.000 0.201 107 D C 1.938 178.207 176.300 -0.050 0.000 0.980 107 D CA 1.251 55.212 54.000 -0.066 0.000 0.842 107 D CB -0.296 40.517 40.800 0.022 0.000 0.948 107 D HN 0.493 nan 8.370 nan 0.000 0.472 108 M N -0.626 118.947 119.600 -0.045 0.000 2.156 108 M HA -0.134 4.347 4.480 0.003 0.000 0.264 108 M C 2.008 178.214 176.300 -0.157 0.000 1.067 108 M CA 1.109 56.402 55.300 -0.013 0.000 1.131 108 M CB -0.158 32.498 32.600 0.093 0.000 1.368 108 M HN 0.187 nan 8.290 nan 0.000 0.416 109 c N 0.772 119.210 118.600 -0.269 0.000 2.376 109 c HA -0.228 4.343 4.570 0.003 0.000 0.275 109 c C 2.630 176.275 174.090 -0.742 0.000 1.200 109 c CA 1.470 57.487 56.329 -0.520 0.000 1.756 109 c CB -1.139 41.117 42.510 -0.424 0.000 2.050 109 c HN 0.576 nan 8.230 nan 0.000 0.460 110 K N 0.585 120.814 120.400 -0.285 0.000 2.103 110 K HA -0.173 4.149 4.320 0.003 0.000 0.207 110 K C 2.151 178.730 176.600 -0.034 0.000 1.048 110 K CA 1.288 57.578 56.287 0.004 0.000 0.930 110 K CB -0.002 32.525 32.500 0.045 0.000 0.716 110 K HN 0.458 nan 8.250 nan 0.000 0.444 111 K N 0.167 120.505 120.400 -0.103 0.000 2.025 111 K HA -0.111 4.210 4.320 0.003 0.000 0.207 111 K C 2.109 178.631 176.600 -0.131 0.000 1.049 111 K CA 1.487 57.735 56.287 -0.066 0.000 0.933 111 K CB -0.262 32.213 32.500 -0.040 0.000 0.714 111 K HN 0.279 nan 8.250 nan 0.000 0.438 112 M N 0.119 119.545 119.600 -0.291 0.000 2.149 112 M HA -0.135 4.347 4.480 0.003 0.000 0.261 112 M C 1.858 178.050 176.300 -0.181 0.000 1.064 112 M CA 1.538 56.644 55.300 -0.325 0.000 1.102 112 M CB -0.488 31.867 32.600 -0.409 0.000 1.369 112 M HN -0.036 nan 8.290 nan 0.000 0.408 113 F N 0.645 120.603 119.950 0.013 0.000 2.451 113 F HA -0.100 4.428 4.527 0.003 0.000 0.299 113 F C 2.115 177.933 175.800 0.030 0.000 1.101 113 F CA 0.868 58.884 58.000 0.026 0.000 1.436 113 F CB -0.867 38.150 39.000 0.027 0.000 1.074 113 F HN 0.237 nan 8.300 nan 0.000 0.553 114 E N -0.131 120.166 120.200 0.161 0.000 2.427 114 E HA -0.038 4.314 4.350 0.003 0.000 0.196 114 E C 1.858 178.518 176.600 0.099 0.000 1.028 114 E CA 1.090 57.559 56.400 0.116 0.000 0.864 114 E CB 0.123 29.875 29.700 0.086 0.000 0.813 114 E HN 0.437 nan 8.360 nan 0.000 0.514 115 V N -2.197 117.774 119.914 0.095 0.000 3.480 115 V HA 0.194 4.315 4.120 0.003 0.000 0.263 115 V C 0.327 176.499 176.094 0.131 0.000 1.442 115 V CA -0.110 62.257 62.300 0.112 0.000 1.053 115 V CB 0.272 32.177 31.823 0.137 0.000 0.846 115 V HN 0.134 nan 8.190 nan 0.000 0.440 116 E N 0.349 120.627 120.200 0.130 0.000 2.449 116 E HA 0.602 4.953 4.350 0.003 0.000 0.278 116 E C -1.666 175.034 176.600 0.167 0.000 0.992 116 E CA -1.214 55.273 56.400 0.145 0.000 0.807 116 E CB 1.863 31.659 29.700 0.158 0.000 1.350 116 E HN -0.003 nan 8.360 nan 0.000 0.462 117 K N 0.717 121.204 120.400 0.146 0.000 2.234 117 K HA 0.564 4.885 4.320 0.003 0.000 0.277 117 K C -1.372 175.312 176.600 0.140 0.000 1.038 117 K CA -0.538 55.836 56.287 0.145 0.000 0.888 117 K CB 1.751 34.306 32.500 0.092 0.000 1.091 117 K HN 0.379 nan 8.250 nan 0.000 0.467 118 V N 3.339 123.361 119.914 0.181 0.000 3.077 118 V HA 0.358 4.479 4.120 0.003 0.000 0.299 118 V C -1.655 174.518 176.094 0.131 0.000 1.276 118 V CA -0.967 61.414 62.300 0.136 0.000 0.993 118 V CB 2.305 34.209 31.823 0.134 0.000 1.076 118 V HN 0.797 nan 8.190 nan 0.000 0.434 119 N N 3.662 122.343 118.700 -0.032 0.000 2.415 119 N HA 0.204 4.945 4.740 0.003 0.000 0.250 119 N C -0.521 174.989 175.510 0.001 0.000 1.127 119 N CA 0.033 53.025 53.050 -0.097 0.000 0.945 119 N CB 1.072 39.276 38.487 -0.472 0.000 1.196 119 N HN 0.659 nan 8.380 nan 0.000 0.499 120 c N 4.882 123.565 118.600 0.139 0.000 2.303 120 c HA 0.469 5.041 4.570 0.003 0.000 0.341 120 c C 0.311 174.461 174.090 0.100 0.000 1.244 120 c CA -0.654 55.734 56.329 0.099 0.000 1.765 120 c CB -1.419 41.168 42.510 0.128 0.000 2.379 120 c HN 0.563 nan 8.230 nan 0.000 0.530 121 I N 6.354 126.863 120.570 -0.102 0.000 2.382 121 I HA 0.291 4.462 4.170 0.003 0.000 0.286 121 I C -0.113 176.026 176.117 0.037 0.000 1.002 121 I CA -0.152 61.074 61.300 -0.122 0.000 1.135 121 I CB 0.953 38.617 38.000 -0.561 0.000 1.288 121 I HN 0.522 nan 8.210 nan 0.000 0.448 122 C N 6.264 125.658 119.300 0.157 0.000 2.347 122 C HA 0.365 4.827 4.460 0.003 0.000 0.353 122 C C 0.635 175.716 174.990 0.152 0.000 1.273 122 C CA -0.697 58.405 59.018 0.140 0.000 1.861 122 C CB 0.622 28.444 27.740 0.136 0.000 2.420 122 C HN 0.432 nan 8.230 nan 0.000 0.542 123 V N 4.388 124.418 119.914 0.194 0.000 2.368 123 V HA 0.202 4.324 4.120 0.003 0.000 0.266 123 V C 0.197 176.375 176.094 0.140 0.000 1.045 123 V CA 0.371 62.748 62.300 0.129 0.000 0.899 123 V CB 0.640 32.575 31.823 0.186 0.000 1.006 123 V HN 0.829 nan 8.190 nan 0.000 0.470 124 D N 6.601 127.020 120.400 0.032 0.000 2.414 124 D HA 0.246 4.887 4.640 0.003 0.000 0.232 124 D C -0.380 176.029 176.300 0.183 0.000 1.070 124 D CA -0.513 53.559 54.000 0.119 0.000 0.839 124 D CB 1.293 42.051 40.800 -0.071 0.000 1.079 124 D HN 0.718 nan 8.370 nan 0.000 0.521 125 W N 6.884 128.253 121.300 0.116 0.000 1.340 125 W HA 0.216 4.878 4.660 0.003 0.000 0.301 125 W C 0.926 177.528 176.519 0.138 0.000 0.834 125 W CA -0.621 56.744 57.345 0.033 0.000 2.473 125 W CB -0.819 28.583 29.460 -0.096 0.000 1.837 125 W HN 0.375 nan 8.180 nan 0.000 0.528 126 R N 0.706 121.167 120.500 -0.066 0.000 2.120 126 R HA -0.217 4.124 4.340 0.003 0.000 0.234 126 R C 0.902 177.040 176.300 -0.271 0.000 1.123 126 R CA 1.468 57.370 56.100 -0.330 0.000 0.975 126 R CB -1.027 29.003 30.300 -0.449 0.000 0.866 126 R HN 0.277 nan 8.270 nan 0.000 0.446 127 H N 0.083 119.155 119.070 0.003 0.000 2.436 127 H HA 0.054 4.612 4.556 0.003 0.000 0.294 127 H C 1.970 177.451 175.328 0.255 0.000 1.048 127 H CA 1.531 57.629 56.048 0.084 0.000 1.353 127 H CB 0.007 29.811 29.762 0.070 0.000 1.414 127 H HN 0.517 nan 8.280 nan 0.000 0.536 128 G N 0.122 109.169 108.800 0.412 0.000 2.712 128 G HA2 -0.150 3.812 3.960 0.003 0.000 0.212 128 G HA3 -0.150 3.812 3.960 0.003 0.000 0.212 128 G C 1.714 176.801 174.900 0.311 0.000 1.142 128 G CA 0.756 46.143 45.100 0.478 0.000 0.789 128 G HN 0.459 nan 8.290 nan 0.000 0.535 129 S N -0.684 115.010 115.700 -0.011 0.000 2.517 129 S HA 0.178 4.650 4.470 0.003 0.000 0.214 129 S C 1.272 175.740 174.600 -0.220 0.000 0.991 129 S CA -0.412 57.605 58.200 -0.305 0.000 0.906 129 S CB 0.131 62.697 63.200 -1.057 0.000 0.789 129 S HN 0.237 nan 8.310 nan 0.000 0.513 130 R N 1.784 122.207 120.500 -0.129 0.000 2.608 130 R HA 0.614 4.955 4.340 0.003 0.000 0.277 130 R C -0.497 175.879 176.300 0.126 0.000 1.341 130 R CA 0.270 56.316 56.100 -0.090 0.000 1.199 130 R CB -0.467 29.789 30.300 -0.074 0.000 1.156 130 R HN 0.455 nan 8.270 nan 0.000 0.558 131 A N 3.426 126.327 122.820 0.135 0.000 2.601 131 A HA 0.318 4.640 4.320 0.003 0.000 0.291 131 A C -1.052 176.706 177.584 0.290 0.000 1.075 131 A CA -0.978 51.176 52.037 0.195 0.000 0.671 131 A CB 0.974 19.891 19.000 -0.138 0.000 1.277 131 A HN 0.675 nan 8.150 nan 0.000 0.417 132 M N 1.198 120.927 119.600 0.215 0.000 2.248 132 M HA 0.114 4.595 4.480 0.003 0.000 0.343 132 M C 0.667 177.060 176.300 0.154 0.000 1.243 132 M CA 0.531 55.958 55.300 0.212 0.000 1.025 132 M CB 0.042 32.725 32.600 0.138 0.000 1.759 132 M HN 0.844 nan 8.290 nan 0.000 0.452 133 Y N 2.985 123.253 120.300 -0.053 0.000 2.151 133 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 133 Y C 2.160 177.923 175.900 -0.229 0.000 1.166 133 Y CA 2.660 60.506 58.100 -0.424 0.000 1.163 133 Y CB -0.581 37.563 38.460 -0.527 0.000 0.974 133 Y HN 0.854 nan 8.280 nan 0.000 0.511 134 T N -2.356 112.102 114.554 -0.160 0.000 3.007 134 T HA -0.145 4.207 4.350 0.003 0.000 0.270 134 T C 1.712 176.268 174.700 -0.240 0.000 1.107 134 T CA 1.137 63.097 62.100 -0.233 0.000 1.118 134 T CB -0.169 68.646 68.868 -0.088 0.000 0.889 134 T HN 0.300 nan 8.240 nan 0.000 0.506 135 Q N 0.901 120.569 119.800 -0.220 0.000 2.096 135 Q HA 0.256 4.598 4.340 0.003 0.000 0.197 135 Q C 2.716 178.483 176.000 -0.387 0.000 0.964 135 Q CA 1.520 57.128 55.803 -0.325 0.000 0.838 135 Q CB -0.705 27.796 28.738 -0.395 0.000 0.906 135 Q HN 0.682 nan 8.270 nan 0.000 0.444 136 A N 0.105 122.757 122.820 -0.279 0.000 1.902 136 A HA -0.130 4.192 4.320 0.003 0.000 0.217 136 A C 2.328 179.820 177.584 -0.153 0.000 1.181 136 A CA 1.546 53.521 52.037 -0.104 0.000 0.623 136 A CB -0.733 18.332 19.000 0.109 0.000 0.818 136 A HN 0.215 nan 8.150 nan 0.000 0.443 137 V N 0.129 119.845 119.914 -0.329 0.000 2.568 137 V HA -0.262 3.860 4.120 0.003 0.000 0.253 137 V C 2.673 178.679 176.094 -0.146 0.000 1.072 137 V CA 2.061 64.216 62.300 -0.241 0.000 1.084 137 V CB -0.641 30.910 31.823 -0.452 0.000 0.676 137 V HN 0.564 nan 8.190 nan 0.000 0.469 138 Q N -0.544 119.137 119.800 -0.200 0.000 2.123 138 Q HA -0.035 4.307 4.340 0.003 0.000 0.196 138 Q C 2.162 178.017 176.000 -0.242 0.000 0.958 138 Q CA 0.930 56.622 55.803 -0.185 0.000 0.841 138 Q CB -0.562 28.058 28.738 -0.196 0.000 0.915 138 Q HN 0.596 nan 8.270 nan 0.000 0.455 139 N N 1.214 119.745 118.700 -0.282 0.000 2.223 139 N HA -0.089 4.653 4.740 0.003 0.000 0.185 139 N C 1.895 177.193 175.510 -0.353 0.000 1.016 139 N CA 0.617 53.491 53.050 -0.294 0.000 0.863 139 N CB -0.302 38.045 38.487 -0.234 0.000 0.983 139 N HN 0.219 nan 8.380 nan 0.000 0.429 140 I N 1.169 121.512 120.570 -0.378 0.000 2.185 140 I HA -0.353 3.819 4.170 0.003 0.000 0.246 140 I C 2.233 178.174 176.117 -0.295 0.000 1.088 140 I CA 1.235 62.253 61.300 -0.470 0.000 1.347 140 I CB -0.027 37.822 38.000 -0.251 0.000 1.041 140 I HN 0.150 nan 8.210 nan 0.000 0.415 141 R N -0.328 120.060 120.500 -0.186 0.000 2.094 141 R HA -0.188 4.154 4.340 0.003 0.000 0.239 141 R C 2.184 178.448 176.300 -0.061 0.000 1.137 141 R CA 1.793 57.838 56.100 -0.092 0.000 0.943 141 R CB -0.675 29.545 30.300 -0.133 0.000 0.850 141 R HN 0.232 nan 8.270 nan 0.000 0.433 142 V N 0.494 120.221 119.914 -0.311 0.000 2.295 142 V HA -0.220 3.902 4.120 0.003 0.000 0.246 142 V C 2.316 178.308 176.094 -0.170 0.000 1.049 142 V CA 1.716 63.840 62.300 -0.294 0.000 1.024 142 V CB -0.337 31.214 31.823 -0.453 0.000 0.648 142 V HN 0.161 nan 8.190 nan 0.000 0.447 143 V N 0.997 120.737 119.914 -0.291 0.000 2.469 143 V HA -0.203 3.918 4.120 0.003 0.000 0.251 143 V C 2.567 178.548 176.094 -0.189 0.000 1.064 143 V CA 2.149 64.246 62.300 -0.338 0.000 1.066 143 V CB -1.439 29.928 31.823 -0.761 0.000 0.667 143 V HN 0.617 nan 8.190 nan 0.000 0.461 144 G N -0.625 108.086 108.800 -0.148 0.000 2.403 144 G HA2 -0.087 3.874 3.960 0.003 0.000 0.216 144 G HA3 -0.087 3.874 3.960 0.003 0.000 0.216 144 G C 1.749 176.661 174.900 0.021 0.000 1.154 144 G CA 0.903 45.966 45.100 -0.062 0.000 0.784 144 G HN 0.593 nan 8.290 nan 0.000 0.538 145 A N 1.054 123.922 122.820 0.081 0.000 1.855 145 A HA -0.007 4.315 4.320 0.003 0.000 0.215 145 A C 2.169 179.847 177.584 0.157 0.000 1.191 145 A CA 1.805 53.928 52.037 0.142 0.000 0.613 145 A CB -0.416 18.739 19.000 0.258 0.000 0.829 145 A HN 0.311 nan 8.150 nan 0.000 0.442 146 E N -0.370 119.909 120.200 0.132 0.000 2.086 146 E HA -0.207 4.144 4.350 0.003 0.000 0.200 146 E C 2.132 178.937 176.600 0.342 0.000 1.012 146 E CA 1.991 58.521 56.400 0.216 0.000 0.812 146 E CB -0.772 29.035 29.700 0.177 0.000 0.743 146 E HN 0.623 nan 8.360 nan 0.000 0.453 147 T N 1.241 115.957 114.554 0.270 0.000 2.674 147 T HA -0.123 4.228 4.350 0.003 0.000 0.265 147 T C 2.036 176.672 174.700 -0.107 0.000 1.039 147 T CA 1.623 63.768 62.100 0.075 0.000 1.150 147 T CB -0.327 68.529 68.868 -0.021 0.000 0.864 147 T HN 0.315 nan 8.240 nan 0.000 0.427 148 A N 0.898 123.698 122.820 -0.034 0.000 1.908 148 A HA -0.075 4.246 4.320 0.003 0.000 0.218 148 A C 2.043 179.626 177.584 -0.002 0.000 1.181 148 A CA 1.501 53.514 52.037 -0.039 0.000 0.627 148 A CB -1.120 17.882 19.000 0.002 0.000 0.818 148 A HN 0.493 nan 8.150 nan 0.000 0.445 149 F N -0.134 119.779 119.950 -0.061 0.000 2.126 149 F HA -0.189 4.340 4.527 0.003 0.000 0.299 149 F C 1.918 177.658 175.800 -0.101 0.000 1.096 149 F CA 1.850 59.820 58.000 -0.050 0.000 1.255 149 F CB -0.095 38.903 39.000 -0.003 0.000 0.997 149 F HN 0.258 nan 8.300 nan 0.000 0.479 150 L N 0.302 121.548 121.223 0.038 0.000 2.072 150 L HA -0.102 4.240 4.340 0.003 0.000 0.205 150 L C 2.089 178.858 176.870 -0.168 0.000 1.079 150 L CA 1.691 56.436 54.840 -0.158 0.000 0.752 150 L CB -0.744 41.000 42.059 -0.525 0.000 0.906 150 L HN 0.195 nan 8.230 nan 0.000 0.436 151 I N -0.765 119.707 120.570 -0.162 0.000 2.226 151 I HA -0.272 3.900 4.170 0.003 0.000 0.245 151 I C 2.457 178.527 176.117 -0.077 0.000 1.100 151 I CA 0.921 62.161 61.300 -0.099 0.000 1.374 151 I CB -0.443 37.473 38.000 -0.141 0.000 1.057 151 I HN 0.388 nan 8.210 nan 0.000 0.413 152 Q N 0.597 120.325 119.800 -0.121 0.000 2.170 152 Q HA -0.156 4.186 4.340 0.003 0.000 0.203 152 Q C 2.409 178.314 176.000 -0.159 0.000 0.976 152 Q CA 1.767 57.487 55.803 -0.138 0.000 0.858 152 Q CB -0.270 28.349 28.738 -0.198 0.000 0.907 152 Q HN 0.574 nan 8.270 nan 0.000 0.433 153 A N 0.498 123.195 122.820 -0.205 0.000 1.972 153 A HA -0.127 4.195 4.320 0.003 0.000 0.219 153 A C 2.204 179.707 177.584 -0.135 0.000 1.169 153 A CA 0.872 52.798 52.037 -0.185 0.000 0.635 153 A CB -0.564 18.330 19.000 -0.177 0.000 0.810 153 A HN 0.325 nan 8.150 nan 0.000 0.446 154 L N -1.033 120.111 121.223 -0.132 0.000 2.017 154 L HA -0.156 4.185 4.340 0.003 0.000 0.208 154 L C 2.942 179.834 176.870 0.036 0.000 1.073 154 L CA 1.587 56.359 54.840 -0.113 0.000 0.745 154 L CB -0.596 41.369 42.059 -0.157 0.000 0.894 154 L HN 0.505 nan 8.230 nan 0.000 0.432 155 S N -0.742 114.991 115.700 0.055 0.000 2.343 155 S HA -0.197 4.275 4.470 0.003 0.000 0.219 155 S C 2.000 176.613 174.600 0.022 0.000 1.033 155 S CA 2.115 60.358 58.200 0.072 0.000 1.014 155 S CB -0.204 63.024 63.200 0.046 0.000 0.915 155 S HN 0.405 nan 8.310 nan 0.000 0.435 156 T N 1.387 115.925 114.554 -0.027 0.000 2.622 156 T HA -0.116 4.235 4.350 0.003 0.000 0.266 156 T C 2.020 176.704 174.700 -0.028 0.000 1.047 156 T CA 1.813 63.888 62.100 -0.041 0.000 1.159 156 T CB -0.478 68.340 68.868 -0.083 0.000 0.863 156 T HN 0.337 nan 8.240 nan 0.000 0.422 157 Q N -0.011 119.765 119.800 -0.041 0.000 2.187 157 Q HA 0.241 4.583 4.340 0.003 0.000 0.199 157 Q C 1.750 177.747 176.000 -0.005 0.000 0.957 157 Q CA 0.838 56.622 55.803 -0.031 0.000 0.857 157 Q CB 0.054 28.761 28.738 -0.053 0.000 0.929 157 Q HN 0.467 nan 8.270 nan 0.000 0.453 158 L N -2.564 118.668 121.223 0.015 0.000 2.966 158 L HA 0.400 4.741 4.340 0.003 0.000 0.262 158 L C 0.791 177.725 176.870 0.108 0.000 1.165 158 L CA 0.166 55.044 54.840 0.062 0.000 0.978 158 L CB 0.516 42.615 42.059 0.066 0.000 1.337 158 L HN 0.238 nan 8.230 nan 0.000 0.563 159 G N 0.534 109.386 108.800 0.087 0.000 2.225 159 G HA2 -0.369 3.592 3.960 0.003 0.000 0.267 159 G HA3 -0.369 3.592 3.960 0.003 0.000 0.267 159 G C -0.024 174.948 174.900 0.120 0.000 1.024 159 G CA 0.108 45.256 45.100 0.081 0.000 0.784 159 G HN 0.387 nan 8.290 nan 0.000 0.507 160 Y N 1.246 121.577 120.300 0.051 0.000 2.377 160 Y HA 0.490 5.042 4.550 0.003 0.000 0.330 160 Y C 0.951 176.894 175.900 0.072 0.000 1.108 160 Y CA 0.374 58.528 58.100 0.090 0.000 1.308 160 Y CB 0.995 39.540 38.460 0.140 0.000 1.216 160 Y HN 0.236 nan 8.280 nan 0.000 0.518 161 S N 5.698 121.281 115.700 -0.196 0.000 2.548 161 S HA 0.173 4.645 4.470 0.003 0.000 0.277 161 S C 1.044 175.675 174.600 0.051 0.000 1.315 161 S CA -0.723 57.432 58.200 -0.076 0.000 1.050 161 S CB 0.320 63.439 63.200 -0.134 0.000 0.918 161 S HN 0.885 nan 8.310 nan 0.000 0.497 162 L N 3.618 124.902 121.223 0.101 0.000 2.456 162 L HA -0.011 4.331 4.340 0.003 0.000 0.224 162 L C 1.834 178.782 176.870 0.130 0.000 1.148 162 L CA 0.884 55.810 54.840 0.145 0.000 0.825 162 L CB -0.455 41.662 42.059 0.097 0.000 0.937 162 L HN 0.644 nan 8.230 nan 0.000 0.450 163 E N -0.009 120.236 120.200 0.075 0.000 2.347 163 E HA -0.139 4.213 4.350 0.003 0.000 0.196 163 E C 1.261 177.911 176.600 0.084 0.000 1.008 163 E CA 0.595 57.034 56.400 0.065 0.000 0.852 163 E CB 0.008 29.722 29.700 0.023 0.000 0.783 163 E HN 0.355 nan 8.360 nan 0.000 0.505 164 D N -0.627 119.830 120.400 0.094 0.000 2.349 164 D HA -0.008 4.633 4.640 0.003 0.000 0.215 164 D C -0.129 176.375 176.300 0.340 0.000 1.016 164 D CA 0.188 54.283 54.000 0.158 0.000 0.870 164 D CB 0.304 41.106 40.800 0.004 0.000 0.917 164 D HN -0.030 nan 8.370 nan 0.000 0.524 165 V N 1.152 121.286 119.914 0.366 0.000 2.530 165 V HA 0.114 4.236 4.120 0.003 0.000 0.282 165 V C 0.086 176.400 176.094 0.366 0.000 1.048 165 V CA -0.360 62.183 62.300 0.405 0.000 0.997 165 V CB 0.996 33.036 31.823 0.361 0.000 0.987 165 V HN 0.197 nan 8.190 nan 0.000 0.477 166 H N 3.401 122.634 119.070 0.272 0.000 2.529 166 H HA 0.677 5.234 4.556 0.003 0.000 0.348 166 H C -1.614 173.861 175.328 0.246 0.000 1.079 166 H CA -0.782 55.385 56.048 0.199 0.000 1.198 166 H CB 2.074 31.925 29.762 0.150 0.000 1.521 166 H HN 0.479 nan 8.280 nan 0.000 0.514 167 V N 7.733 127.753 119.914 0.177 0.000 2.376 167 V HA 0.252 4.374 4.120 0.003 0.000 0.287 167 V C -0.057 175.961 176.094 -0.127 0.000 1.015 167 V CA -0.555 61.767 62.300 0.036 0.000 0.834 167 V CB 1.148 32.977 31.823 0.009 0.000 1.001 167 V HN 0.591 nan 8.190 nan 0.000 0.428 168 I N 4.404 124.848 120.570 -0.210 0.000 2.330 168 I HA 0.691 4.863 4.170 0.003 0.000 0.289 168 I C 0.749 176.828 176.117 -0.064 0.000 1.001 168 I CA -0.103 61.050 61.300 -0.246 0.000 1.193 168 I CB 1.569 39.317 38.000 -0.421 0.000 1.345 168 I HN 0.677 nan 8.210 nan 0.000 0.461 169 G N 4.563 113.338 108.800 -0.042 0.000 2.513 169 G HA2 0.341 4.302 3.960 0.003 0.000 0.317 169 G HA3 0.341 4.302 3.960 0.003 0.000 0.317 169 G C -1.491 173.461 174.900 0.088 0.000 1.277 169 G CA -0.374 44.753 45.100 0.045 0.000 0.955 169 G HN 0.681 nan 8.290 nan 0.000 0.484 170 H N 2.324 121.477 119.070 0.138 0.000 2.467 170 H HA 0.515 5.072 4.556 0.002 0.000 0.326 170 H C 0.782 176.203 175.328 0.154 0.000 1.094 170 H CA 0.393 56.500 56.048 0.098 0.000 1.253 170 H CB 1.565 31.399 29.762 0.120 0.000 1.439 170 H HN 0.725 nan 8.280 nan 0.000 0.479 171 S N 2.840 118.321 115.700 -0.365 0.000 4.140 171 S HA -0.322 4.150 4.470 0.003 0.000 0.618 171 S C 1.775 176.375 174.600 0.001 0.000 1.896 171 S CA 1.255 59.381 58.200 -0.123 0.000 4.240 171 S CB -1.216 61.935 63.200 -0.082 0.000 0.208 171 S HN 0.736 nan 8.310 nan 0.000 0.487 172 L N 1.875 123.230 121.223 0.220 0.000 2.127 172 L HA -0.069 4.273 4.340 0.003 0.000 0.211 172 L C 2.674 179.612 176.870 0.113 0.000 1.089 172 L CA 1.624 56.609 54.840 0.242 0.000 0.757 172 L CB -1.022 41.317 42.059 0.468 0.000 0.899 172 L HN 0.773 nan 8.230 nan 0.000 0.434 173 G N -0.421 108.469 108.800 0.150 0.000 2.442 173 G HA2 -0.291 3.671 3.960 0.003 0.000 0.219 173 G HA3 -0.291 3.671 3.960 0.003 0.000 0.219 173 G C 1.749 176.623 174.900 -0.043 0.000 1.141 173 G CA 0.849 46.011 45.100 0.104 0.000 0.763 173 G HN 0.500 nan 8.290 nan 0.000 0.554 174 A N 0.186 122.908 122.820 -0.164 0.000 1.930 174 A HA -0.057 4.265 4.320 0.003 0.000 0.217 174 A C 2.152 179.527 177.584 -0.349 0.000 1.175 174 A CA 1.630 53.490 52.037 -0.295 0.000 0.627 174 A CB -0.558 18.183 19.000 -0.432 0.000 0.815 174 A HN 0.477 nan 8.150 nan 0.000 0.443 175 H N -0.474 118.460 119.070 -0.225 0.000 2.482 175 H HA -0.013 4.544 4.556 0.002 0.000 0.286 175 H C 2.164 177.425 175.328 -0.113 0.000 1.017 175 H CA 1.542 57.443 56.048 -0.245 0.000 1.322 175 H CB -0.569 28.834 29.762 -0.598 0.000 1.426 175 H HN 0.468 nan 8.280 nan 0.000 0.546 176 T N 1.315 115.847 114.554 -0.037 0.000 2.643 176 T HA -0.124 4.227 4.350 0.003 0.000 0.264 176 T C 2.438 177.094 174.700 -0.075 0.000 1.045 176 T CA 1.388 63.427 62.100 -0.101 0.000 1.155 176 T CB -0.551 68.179 68.868 -0.229 0.000 0.863 176 T HN 0.417 nan 8.240 nan 0.000 0.420 177 A N 2.050 124.824 122.820 -0.077 0.000 1.894 177 A HA -0.160 4.162 4.320 0.003 0.000 0.220 177 A C 2.698 180.260 177.584 -0.037 0.000 1.237 177 A CA 2.783 54.781 52.037 -0.065 0.000 0.660 177 A CB -1.502 17.458 19.000 -0.067 0.000 0.835 177 A HN 0.588 nan 8.150 nan 0.000 0.461 178 A N -0.871 121.937 122.820 -0.020 0.000 1.917 178 A HA -0.231 4.091 4.320 0.003 0.000 0.219 178 A C 1.985 179.603 177.584 0.057 0.000 1.182 178 A CA 2.489 54.542 52.037 0.026 0.000 0.633 178 A CB -0.612 18.425 19.000 0.062 0.000 0.819 178 A HN 0.648 nan 8.150 nan 0.000 0.448 179 E N 0.111 120.355 120.200 0.073 0.000 2.058 179 E HA -0.094 4.258 4.350 0.003 0.000 0.194 179 E C 2.060 178.692 176.600 0.053 0.000 0.997 179 E CA 1.778 58.237 56.400 0.099 0.000 0.801 179 E CB -0.528 29.232 29.700 0.100 0.000 0.746 179 E HN 0.483 nan 8.360 nan 0.000 0.450 180 A N 0.180 123.002 122.820 0.004 0.000 1.940 180 A HA -0.075 4.246 4.320 0.003 0.000 0.219 180 A C 2.466 180.043 177.584 -0.011 0.000 1.176 180 A CA 1.897 53.920 52.037 -0.023 0.000 0.631 180 A CB -1.391 17.556 19.000 -0.088 0.000 0.814 180 A HN 0.429 nan 8.150 nan 0.000 0.446 181 G N -0.589 108.212 108.800 0.001 0.000 2.446 181 G HA2 -0.277 3.684 3.960 0.003 0.000 0.217 181 G HA3 -0.277 3.684 3.960 0.003 0.000 0.217 181 G C 1.738 176.659 174.900 0.035 0.000 1.168 181 G CA 1.096 46.208 45.100 0.019 0.000 0.771 181 G HN 0.574 nan 8.290 nan 0.000 0.551 182 R N 0.062 120.592 120.500 0.049 0.000 2.082 182 R HA -0.106 4.236 4.340 0.003 0.000 0.234 182 R C 2.716 179.045 176.300 0.048 0.000 1.136 182 R CA 1.541 57.677 56.100 0.059 0.000 0.935 182 R CB -0.262 30.092 30.300 0.090 0.000 0.842 182 R HN 0.159 nan 8.270 nan 0.000 0.430 183 R N 0.143 120.670 120.500 0.045 0.000 2.185 183 R HA -0.114 4.228 4.340 0.003 0.000 0.247 183 R C 1.515 177.823 176.300 0.013 0.000 1.159 183 R CA 1.270 57.386 56.100 0.027 0.000 0.988 183 R CB -0.211 30.104 30.300 0.025 0.000 0.871 183 R HN 0.322 nan 8.270 nan 0.000 0.458 184 L N -1.201 120.030 121.223 0.013 0.000 2.818 184 L HA 0.329 4.670 4.340 0.003 0.000 0.243 184 L C 0.803 177.685 176.870 0.020 0.000 1.185 184 L CA 0.074 54.919 54.840 0.008 0.000 0.988 184 L CB 0.512 42.572 42.059 0.003 0.000 1.292 184 L HN 0.295 nan 8.230 nan 0.000 0.519 185 G N 0.498 109.313 108.800 0.025 0.000 2.305 185 G HA2 -0.248 3.714 3.960 0.003 0.000 0.287 185 G HA3 -0.248 3.714 3.960 0.003 0.000 0.287 185 G C 1.037 175.961 174.900 0.039 0.000 1.036 185 G CA 0.422 45.541 45.100 0.030 0.000 0.887 185 G HN 0.725 nan 8.290 nan 0.000 0.505 186 G N -1.310 107.517 108.800 0.046 0.000 2.203 186 G HA2 -0.370 3.591 3.960 0.003 0.000 0.263 186 G HA3 -0.370 3.591 3.960 0.003 0.000 0.263 186 G C 1.112 176.052 174.900 0.067 0.000 1.012 186 G CA 1.358 46.494 45.100 0.061 0.000 0.749 186 G HN 0.918 nan 8.290 nan 0.000 0.512 187 R N -0.946 119.586 120.500 0.055 0.000 2.210 187 R HA 0.238 4.580 4.340 0.003 0.000 0.203 187 R C 1.713 178.055 176.300 0.069 0.000 1.010 187 R CA 0.511 56.644 56.100 0.055 0.000 1.008 187 R CB 0.215 30.540 30.300 0.041 0.000 0.923 187 R HN 0.520 nan 8.270 nan 0.000 0.469 188 V N 1.534 121.491 119.914 0.072 0.000 2.681 188 V HA -0.080 4.041 4.120 0.003 0.000 0.306 188 V C 1.463 177.627 176.094 0.116 0.000 1.077 188 V CA 0.586 62.943 62.300 0.094 0.000 1.224 188 V CB 1.059 32.926 31.823 0.073 0.000 0.879 188 V HN 0.491 nan 8.190 nan 0.000 0.494 189 G N 6.446 115.327 108.800 0.134 0.000 2.469 189 G HA2 -0.174 3.788 3.960 0.003 0.000 0.219 189 G HA3 -0.174 3.788 3.960 0.003 0.000 0.219 189 G C 0.843 175.837 174.900 0.158 0.000 1.150 189 G CA 1.003 46.181 45.100 0.131 0.000 0.763 189 G HN 0.839 nan 8.290 nan 0.000 0.561 190 R N -1.059 119.542 120.500 0.168 0.000 2.561 190 R HA 0.507 4.849 4.340 0.003 0.000 0.266 190 R C -1.942 174.482 176.300 0.206 0.000 1.091 190 R CA -0.674 55.516 56.100 0.150 0.000 0.927 190 R CB 1.126 31.434 30.300 0.014 0.000 1.240 190 R HN 0.083 nan 8.270 nan 0.000 0.449 191 I N 2.433 123.055 120.570 0.087 0.000 2.509 191 I HA 0.339 4.511 4.170 0.003 0.000 0.293 191 I C -0.464 175.649 176.117 -0.006 0.000 1.020 191 I CA -0.731 60.611 61.300 0.070 0.000 1.088 191 I CB 2.589 40.597 38.000 0.014 0.000 1.267 191 I HN 0.509 nan 8.210 nan 0.000 0.430 192 T N 4.332 118.902 114.554 0.027 0.000 2.809 192 T HA 0.423 4.774 4.350 0.003 0.000 0.296 192 T C 0.093 174.729 174.700 -0.106 0.000 1.015 192 T CA -0.588 61.498 62.100 -0.025 0.000 0.954 192 T CB 1.334 70.249 68.868 0.078 0.000 0.950 192 T HN 0.767 nan 8.240 nan 0.000 0.450 193 G N 3.154 111.876 108.800 -0.131 0.000 2.329 193 G HA2 0.586 4.548 3.960 0.003 0.000 0.309 193 G HA3 0.586 4.548 3.960 0.003 0.000 0.309 193 G C -0.489 174.301 174.900 -0.184 0.000 1.110 193 G CA -0.581 44.411 45.100 -0.180 0.000 0.923 193 G HN 0.701 nan 8.290 nan 0.000 0.430 194 L N 2.809 123.949 121.223 -0.139 0.000 2.277 194 L HA 0.241 4.582 4.340 0.003 0.000 0.284 194 L C 0.111 176.945 176.870 -0.060 0.000 1.028 194 L CA -0.739 54.041 54.840 -0.100 0.000 0.835 194 L CB 1.223 43.246 42.059 -0.061 0.000 1.215 194 L HN 0.599 nan 8.230 nan 0.000 0.425 195 D N 2.800 123.121 120.400 -0.132 0.000 2.886 195 D HA -0.134 4.507 4.640 0.003 0.000 0.221 195 D C -2.298 174.000 176.300 -0.004 0.000 1.227 195 D CA 0.078 54.043 54.000 -0.058 0.000 0.746 195 D CB -0.086 40.728 40.800 0.023 0.000 0.935 195 D HN 0.174 nan 8.370 nan 0.000 0.399 196 P HA 0.162 nan 4.420 nan 0.000 0.266 196 P C -0.549 176.775 177.300 0.041 0.000 1.195 196 P CA -0.023 62.941 63.100 -0.227 0.000 0.768 196 P CB 0.783 32.247 31.700 -0.393 0.000 0.838 197 A N 3.478 126.367 122.820 0.115 0.000 2.546 197 A HA 0.309 4.631 4.320 0.003 0.000 0.243 197 A C 1.737 179.491 177.584 0.282 0.000 1.063 197 A CA 0.709 52.921 52.037 0.292 0.000 0.757 197 A CB -0.569 18.692 19.000 0.436 0.000 0.991 197 A HN 0.697 nan 8.150 nan 0.000 0.503 198 G N 2.667 111.495 108.800 0.047 0.000 2.417 198 G HA2 0.156 4.118 3.960 0.003 0.000 0.212 198 G HA3 0.156 4.118 3.960 0.003 0.000 0.212 198 G C -1.787 173.148 174.900 0.058 0.000 1.187 198 G CA 0.049 45.187 45.100 0.063 0.000 0.804 198 G HN 0.612 nan 8.290 nan 0.000 0.534 199 P HA 0.285 nan 4.420 nan 0.000 0.261 199 P C -0.020 177.331 177.300 0.086 0.000 1.203 199 P CA -0.035 63.024 63.100 -0.069 0.000 0.767 199 P CB 0.331 31.863 31.700 -0.280 0.000 0.785 200 C N 1.490 120.727 119.300 -0.105 0.000 4.657 200 C HA -0.152 4.309 4.460 0.003 0.000 0.259 200 C C 0.919 175.379 174.990 -0.884 0.000 1.235 200 C CA 0.394 59.152 59.018 -0.433 0.000 1.733 200 C CB -3.280 24.141 27.740 -0.533 0.000 1.495 200 C HN 0.626 nan 8.230 nan 0.000 0.704 201 F N -1.493 118.369 119.950 -0.147 0.000 2.533 201 F HA 0.216 4.744 4.527 0.002 0.000 0.313 201 F C 1.087 176.824 175.800 -0.105 0.000 0.834 201 F CA 0.298 58.168 58.000 -0.217 0.000 1.061 201 F CB -0.488 38.233 39.000 -0.465 0.000 0.915 201 F HN 0.156 nan 8.300 nan 0.000 0.693 202 Q N 1.907 121.788 119.800 0.134 0.000 2.304 202 Q HA -0.015 4.327 4.340 0.003 0.000 0.315 202 Q C -0.113 175.904 176.000 0.029 0.000 1.075 202 Q CA 1.148 57.004 55.803 0.088 0.000 0.988 202 Q CB -0.010 28.771 28.738 0.071 0.000 1.146 202 Q HN 0.327 nan 8.270 nan 0.000 0.383 203 D N 1.645 122.063 120.400 0.029 0.000 3.079 203 D HA -0.185 4.457 4.640 0.003 0.000 0.214 203 D C -0.847 175.438 176.300 -0.027 0.000 1.145 203 D CA 1.415 55.415 54.000 0.000 0.000 0.958 203 D CB -0.605 40.190 40.800 -0.008 0.000 1.117 203 D HN 0.724 nan 8.370 nan 0.000 0.416 204 E N -0.162 120.017 120.200 -0.035 0.000 2.250 204 E HA 0.450 4.802 4.350 0.003 0.000 0.265 204 E C -2.313 174.242 176.600 -0.075 0.000 1.033 204 E CA -1.783 54.569 56.400 -0.080 0.000 0.888 204 E CB 1.079 30.700 29.700 -0.133 0.000 1.151 204 E HN -0.050 nan 8.360 nan 0.000 0.412 205 P HA 0.026 nan 4.420 nan 0.000 0.272 205 P C -0.164 177.074 177.300 -0.104 0.000 1.223 205 P CA 0.167 63.200 63.100 -0.111 0.000 0.784 205 P CB 0.517 32.123 31.700 -0.156 0.000 0.923 206 E N 0.477 120.636 120.200 -0.068 0.000 2.267 206 E HA -0.263 4.089 4.350 0.003 0.000 0.197 206 E C 1.526 178.096 176.600 -0.050 0.000 0.998 206 E CA 1.017 57.395 56.400 -0.037 0.000 0.830 206 E CB -0.081 29.606 29.700 -0.022 0.000 0.751 206 E HN 0.541 nan 8.360 nan 0.000 0.491 207 E N 0.166 120.291 120.200 -0.125 0.000 2.153 207 E HA -0.152 4.199 4.350 0.003 0.000 0.194 207 E C 1.841 178.320 176.600 -0.200 0.000 0.988 207 E CA 1.372 57.672 56.400 -0.166 0.000 0.811 207 E CB 0.238 29.752 29.700 -0.310 0.000 0.746 207 E HN 0.262 nan 8.360 nan 0.000 0.466 208 V N -1.558 118.202 119.914 -0.257 0.000 3.643 208 V HA 0.313 4.434 4.120 0.003 0.000 0.280 208 V C 0.587 176.770 176.094 0.148 0.000 1.351 208 V CA 0.231 62.423 62.300 -0.179 0.000 1.073 208 V CB -0.505 31.074 31.823 -0.407 0.000 0.863 208 V HN 0.179 nan 8.190 nan 0.000 0.436 209 R N -0.190 120.385 120.500 0.125 0.000 2.930 209 R HA 0.720 5.062 4.340 0.003 0.000 0.257 209 R C -0.851 175.579 176.300 0.217 0.000 1.107 209 R CA -1.031 55.194 56.100 0.208 0.000 0.999 209 R CB 1.244 31.648 30.300 0.174 0.000 1.209 209 R HN 0.112 nan 8.270 nan 0.000 0.486 210 L N 2.165 123.586 121.223 0.331 0.000 2.456 210 L HA 0.257 4.598 4.340 0.003 0.000 0.272 210 L C -0.950 175.964 176.870 0.074 0.000 1.189 210 L CA 0.890 55.802 54.840 0.120 0.000 0.846 210 L CB 0.418 42.463 42.059 -0.023 0.000 1.111 210 L HN 0.883 nan 8.230 nan 0.000 0.475 211 D N 2.835 123.250 120.400 0.026 0.000 2.648 211 D HA 0.227 4.868 4.640 0.003 0.000 0.244 211 D C -2.723 173.548 176.300 -0.048 0.000 1.244 211 D CA -1.375 52.621 54.000 -0.006 0.000 0.772 211 D CB 1.243 42.046 40.800 0.005 0.000 1.379 211 D HN 0.177 nan 8.370 nan 0.000 0.428 212 P HA -0.176 nan 4.420 nan 0.000 0.219 212 P C 1.419 178.663 177.300 -0.094 0.000 1.144 212 P CA 1.984 64.917 63.100 -0.279 0.000 0.806 212 P CB 0.047 31.508 31.700 -0.397 0.000 0.771 213 S N -2.331 113.358 115.700 -0.018 0.000 2.561 213 S HA -0.047 4.424 4.470 0.003 0.000 0.225 213 S C 1.471 176.108 174.600 0.061 0.000 0.977 213 S CA 0.520 58.744 58.200 0.041 0.000 0.926 213 S CB -0.770 62.447 63.200 0.029 0.000 0.769 213 S HN 0.053 nan 8.310 nan 0.000 0.533 214 D N 2.009 122.440 120.400 0.052 0.000 2.269 214 D HA 0.357 4.999 4.640 0.003 0.000 0.208 214 D C 0.768 177.111 176.300 0.073 0.000 0.963 214 D CA 0.990 55.023 54.000 0.055 0.000 0.864 214 D CB 0.352 41.176 40.800 0.040 0.000 0.936 214 D HN 0.617 nan 8.370 nan 0.000 0.505 215 A N -1.021 121.866 122.820 0.111 0.000 2.609 215 A HA 0.406 4.728 4.320 0.003 0.000 0.291 215 A C 0.954 178.659 177.584 0.201 0.000 1.096 215 A CA -0.540 51.577 52.037 0.133 0.000 0.684 215 A CB 0.725 19.797 19.000 0.119 0.000 1.282 215 A HN -0.151 nan 8.150 nan 0.000 0.412 216 V N -0.374 119.642 119.914 0.170 0.000 2.392 216 V HA -0.071 4.051 4.120 0.003 0.000 0.249 216 V C 0.656 176.863 176.094 0.188 0.000 1.059 216 V CA 2.424 64.817 62.300 0.155 0.000 1.051 216 V CB -0.785 31.098 31.823 0.101 0.000 0.658 216 V HN 0.794 nan 8.190 nan 0.000 0.455 217 F N -0.060 119.914 119.950 0.039 0.000 2.579 217 F HA 0.657 5.186 4.527 0.003 0.000 0.325 217 F C -0.912 175.020 175.800 0.220 0.000 1.162 217 F CA -1.582 56.420 58.000 0.004 0.000 0.946 217 F CB 1.611 40.577 39.000 -0.058 0.000 1.211 217 F HN -0.282 nan 8.300 nan 0.000 0.447 218 V N 6.653 126.682 119.914 0.191 0.000 2.378 218 V HA 0.365 4.487 4.120 0.003 0.000 0.288 218 V C -1.124 174.829 176.094 -0.235 0.000 1.016 218 V CA -0.624 61.625 62.300 -0.086 0.000 0.840 218 V CB 1.553 33.379 31.823 0.005 0.000 0.994 218 V HN 0.684 nan 8.190 nan 0.000 0.431 219 D N 4.838 125.008 120.400 -0.384 0.000 2.502 219 D HA 0.533 5.175 4.640 0.003 0.000 0.249 219 D C -0.975 175.300 176.300 -0.041 0.000 1.092 219 D CA -0.457 53.440 54.000 -0.171 0.000 0.839 219 D CB 2.425 43.117 40.800 -0.181 0.000 1.264 219 D HN 0.211 nan 8.370 nan 0.000 0.511 220 V N 2.498 122.424 119.914 0.020 0.000 2.540 220 V HA 0.395 4.517 4.120 0.003 0.000 0.302 220 V C 0.230 176.295 176.094 -0.050 0.000 1.035 220 V CA -0.847 61.389 62.300 -0.107 0.000 0.873 220 V CB 1.722 33.404 31.823 -0.235 0.000 0.992 220 V HN 0.525 nan 8.190 nan 0.000 0.428 221 I N 4.595 125.078 120.570 -0.145 0.000 2.328 221 I HA 0.372 4.543 4.170 0.003 0.000 0.287 221 I C -0.101 175.877 176.117 -0.231 0.000 1.012 221 I CA -0.360 60.874 61.300 -0.110 0.000 1.195 221 I CB 0.512 38.462 38.000 -0.083 0.000 1.350 221 I HN 0.582 nan 8.210 nan 0.000 0.464 222 H N 5.207 124.146 119.070 -0.218 0.000 2.604 222 H HA 0.236 4.794 4.556 0.002 0.000 0.306 222 H C 0.596 175.909 175.328 -0.024 0.000 1.075 222 H CA -0.018 55.930 56.048 -0.165 0.000 1.357 222 H CB 1.484 31.020 29.762 -0.377 0.000 1.426 222 H HN 0.673 nan 8.280 nan 0.000 0.470 223 T N -1.269 113.357 114.554 0.121 0.000 3.009 223 T HA -0.011 4.341 4.350 0.003 0.000 0.267 223 T C 0.504 175.282 174.700 0.130 0.000 0.942 223 T CA -0.230 61.931 62.100 0.102 0.000 0.883 223 T CB 0.323 69.175 68.868 -0.026 0.000 1.192 223 T HN 0.400 nan 8.240 nan 0.000 0.524 224 D N 2.461 122.979 120.400 0.196 0.000 2.945 224 D HA 0.273 4.914 4.640 0.003 0.000 0.369 224 D C -0.445 175.984 176.300 0.215 0.000 1.294 224 D CA -0.295 53.830 54.000 0.207 0.000 0.778 224 D CB 0.572 41.535 40.800 0.272 0.000 1.188 224 D HN 0.397 nan 8.370 nan 0.000 0.479 225 S N 0.015 115.842 115.700 0.211 0.000 2.499 225 S HA 0.731 5.202 4.470 0.003 0.000 0.279 225 S C 0.058 174.744 174.600 0.143 0.000 1.219 225 S CA -0.519 57.810 58.200 0.215 0.000 1.062 225 S CB 1.534 64.912 63.200 0.296 0.000 0.978 225 S HN 0.256 nan 8.310 nan 0.000 0.489 226 S N 2.220 117.987 115.700 0.112 0.000 2.607 226 S HA 0.760 5.232 4.470 0.003 0.000 0.273 226 S C -3.284 171.342 174.600 0.043 0.000 1.148 226 S CA -1.436 56.800 58.200 0.059 0.000 0.833 226 S CB 1.327 64.545 63.200 0.031 0.000 1.130 226 S HN 0.562 nan 8.310 nan 0.000 0.470 227 P HA 0.244 nan 4.420 nan 0.000 0.273 227 P C 1.474 178.767 177.300 -0.011 0.000 1.250 227 P CA -0.720 62.382 63.100 0.005 0.000 0.793 227 P CB 0.237 31.930 31.700 -0.010 0.000 1.011 228 I N -1.671 118.891 120.570 -0.013 0.000 2.394 228 I HA -0.027 4.145 4.170 0.003 0.000 0.251 228 I C 0.434 176.530 176.117 -0.035 0.000 1.136 228 I CA 1.448 62.734 61.300 -0.024 0.000 1.425 228 I CB -0.871 37.116 38.000 -0.022 0.000 1.079 228 I HN -0.108 nan 8.210 nan 0.000 0.425 229 V N 4.622 124.513 119.914 -0.038 0.000 2.419 229 V HA 0.432 4.554 4.120 0.003 0.000 0.287 229 V C -2.265 173.793 176.094 -0.059 0.000 1.017 229 V CA -0.993 61.277 62.300 -0.050 0.000 0.844 229 V CB 1.196 32.996 31.823 -0.037 0.000 1.011 229 V HN 0.240 nan 8.190 nan 0.000 0.429 230 P HA 0.450 nan 4.420 nan 0.000 0.286 230 P C -0.355 176.854 177.300 -0.152 0.000 1.261 230 P CA -0.432 62.587 63.100 -0.135 0.000 0.821 230 P CB 1.388 32.978 31.700 -0.184 0.000 1.013 231 S N 1.322 116.918 115.700 -0.174 0.000 2.448 231 S HA 0.306 4.778 4.470 0.003 0.000 0.279 231 S C 0.305 174.764 174.600 -0.236 0.000 1.195 231 S CA -0.296 57.828 58.200 -0.126 0.000 1.051 231 S CB -0.585 62.606 63.200 -0.016 0.000 0.948 231 S HN 0.328 nan 8.310 nan 0.000 0.493 232 L N 4.059 125.225 121.223 -0.095 0.000 3.025 232 L HA 0.520 4.862 4.340 0.003 0.000 0.307 232 L C 0.423 177.360 176.870 0.112 0.000 1.303 232 L CA -0.304 54.509 54.840 -0.044 0.000 0.817 232 L CB 0.456 42.447 42.059 -0.113 0.000 1.227 232 L HN 0.836 nan 8.230 nan 0.000 0.571 233 G N -1.438 107.467 108.800 0.176 0.000 2.337 233 G HA2 0.088 4.049 3.960 0.003 0.000 0.298 233 G HA3 0.088 4.049 3.960 0.003 0.000 0.298 233 G C -1.058 173.953 174.900 0.186 0.000 1.335 233 G CA -0.538 44.674 45.100 0.187 0.000 0.875 233 G HN -0.161 nan 8.290 nan 0.000 0.579 234 F N 0.851 120.787 119.950 -0.024 0.000 2.706 234 F HA 0.459 4.987 4.527 0.002 0.000 0.308 234 F C 1.561 177.369 175.800 0.013 0.000 1.095 234 F CA 0.678 58.603 58.000 -0.125 0.000 1.244 234 F CB 0.775 39.455 39.000 -0.533 0.000 1.063 234 F HN 0.742 nan 8.300 nan 0.000 0.582 235 G N 0.789 109.727 108.800 0.229 0.000 2.504 235 G HA2 0.397 4.359 3.960 0.003 0.000 0.288 235 G HA3 0.397 4.359 3.960 0.003 0.000 0.288 235 G C -0.386 174.634 174.900 0.200 0.000 1.182 235 G CA -0.662 44.592 45.100 0.256 0.000 0.894 235 G HN -0.007 nan 8.290 nan 0.000 0.521 236 M N 1.270 121.013 119.600 0.239 0.000 2.185 236 M HA 0.135 4.616 4.480 0.003 0.000 0.357 236 M C 1.525 178.039 176.300 0.356 0.000 1.260 236 M CA -0.347 55.111 55.300 0.263 0.000 1.124 236 M CB 1.771 34.534 32.600 0.271 0.000 1.600 236 M HN 0.668 nan 8.290 nan 0.000 0.467 237 S N 1.396 117.233 115.700 0.228 0.000 2.478 237 S HA -0.028 4.443 4.470 0.003 0.000 0.222 237 S C 0.747 175.433 174.600 0.144 0.000 1.008 237 S CA -0.132 58.182 58.200 0.190 0.000 0.928 237 S CB 0.042 63.304 63.200 0.104 0.000 0.781 237 S HN 0.794 nan 8.310 nan 0.000 0.518 238 Q N 1.890 121.784 119.800 0.156 0.000 2.361 238 Q HA 0.109 4.451 4.340 0.003 0.000 0.276 238 Q C -0.928 175.186 176.000 0.190 0.000 1.022 238 Q CA 0.222 56.107 55.803 0.136 0.000 0.898 238 Q CB 0.449 29.261 28.738 0.123 0.000 1.246 238 Q HN 0.382 nan 8.270 nan 0.000 0.410 239 K N 2.866 123.350 120.400 0.140 0.000 2.258 239 K HA 0.185 4.507 4.320 0.003 0.000 0.284 239 K C 0.038 176.711 176.600 0.122 0.000 1.051 239 K CA -0.242 56.139 56.287 0.157 0.000 0.923 239 K CB 1.168 33.737 32.500 0.114 0.000 1.046 239 K HN 0.550 nan 8.250 nan 0.000 0.474 240 V N -0.885 119.108 119.914 0.131 0.000 3.111 240 V HA 0.388 4.510 4.120 0.003 0.000 0.343 240 V C 0.244 176.330 176.094 -0.014 0.000 1.417 240 V CA -0.319 62.014 62.300 0.054 0.000 1.142 240 V CB 0.508 32.373 31.823 0.071 0.000 1.114 240 V HN 0.726 nan 8.190 nan 0.000 0.520 241 G N -0.661 108.128 108.800 -0.019 0.000 3.140 241 G HA2 0.528 4.489 3.960 0.003 0.000 0.271 241 G HA3 0.528 4.489 3.960 0.003 0.000 0.271 241 G C -0.227 174.621 174.900 -0.087 0.000 1.370 241 G CA -0.317 44.742 45.100 -0.069 0.000 1.014 241 G HN 0.271 nan 8.290 nan 0.000 0.541 242 H N -1.175 117.950 119.070 0.093 0.000 2.395 242 H HA 0.190 4.748 4.556 0.003 0.000 0.299 242 H C 0.503 175.940 175.328 0.181 0.000 1.070 242 H CA 0.991 57.146 56.048 0.178 0.000 1.356 242 H CB -0.009 29.952 29.762 0.332 0.000 1.401 242 H HN -0.013 nan 8.280 nan 0.000 0.524 243 L N 0.832 122.219 121.223 0.272 0.000 2.362 243 L HA 0.377 4.718 4.340 0.003 0.000 0.275 243 L C -1.147 175.686 176.870 -0.062 0.000 0.998 243 L CA -0.679 54.234 54.840 0.122 0.000 0.820 243 L CB 2.254 44.405 42.059 0.153 0.000 1.270 243 L HN 0.056 nan 8.230 nan 0.000 0.415 244 D N 2.518 122.802 120.400 -0.193 0.000 2.505 244 D HA 0.492 5.134 4.640 0.003 0.000 0.250 244 D C -1.124 174.919 176.300 -0.429 0.000 1.164 244 D CA -0.125 53.751 54.000 -0.206 0.000 0.870 244 D CB 1.477 42.235 40.800 -0.070 0.000 1.160 244 D HN 0.122 nan 8.370 nan 0.000 0.549 245 F N 1.800 121.619 119.950 -0.218 0.000 2.408 245 F HA 0.471 4.999 4.527 0.002 0.000 0.344 245 F C -0.009 175.480 175.800 -0.519 0.000 1.112 245 F CA -0.827 57.033 58.000 -0.233 0.000 1.096 245 F CB 0.787 39.706 39.000 -0.137 0.000 1.129 245 F HN 0.277 nan 8.300 nan 0.000 0.486 246 F N 4.113 124.002 119.950 -0.102 0.000 2.449 246 F HA 0.325 4.853 4.527 0.002 0.000 0.344 246 F C -2.318 173.487 175.800 0.009 0.000 1.180 246 F CA -2.683 55.261 58.000 -0.092 0.000 1.209 246 F CB 0.203 39.015 39.000 -0.313 0.000 1.440 246 F HN 0.161 nan 8.300 nan 0.000 0.526 247 P HA -0.001 nan 4.420 nan 0.000 0.268 247 P C 0.042 177.378 177.300 0.060 0.000 1.204 247 P CA 0.361 63.502 63.100 0.068 0.000 0.768 247 P CB 0.648 32.302 31.700 -0.077 0.000 0.842 248 N N 1.892 120.611 118.700 0.032 0.000 2.741 248 N HA -0.241 4.500 4.740 0.003 0.000 0.251 248 N C 1.066 176.227 175.510 -0.582 0.000 1.112 248 N CA 1.717 54.714 53.050 -0.088 0.000 0.750 248 N CB -1.856 36.667 38.487 0.060 0.000 1.119 248 N HN 0.864 nan 8.380 nan 0.000 0.561 249 G N -1.664 106.682 108.800 -0.757 0.000 2.254 249 G HA2 -0.101 3.861 3.960 0.003 0.000 0.225 249 G HA3 -0.101 3.861 3.960 0.003 0.000 0.225 249 G C 1.034 175.934 174.900 0.001 0.000 1.003 249 G CA 1.028 45.697 45.100 -0.719 0.000 0.622 249 G HN 1.551 nan 8.290 nan 0.000 0.507 250 G N -1.369 107.487 108.800 0.093 0.000 2.258 250 G HA2 -0.175 3.787 3.960 0.003 0.000 0.233 250 G HA3 -0.175 3.787 3.960 0.003 0.000 0.233 250 G C 1.155 176.162 174.900 0.178 0.000 1.006 250 G CA 1.575 46.830 45.100 0.257 0.000 0.620 250 G HN 1.559 nan 8.290 nan 0.000 0.511 251 K N 0.073 120.534 120.400 0.101 0.000 2.121 251 K HA 0.369 4.690 4.320 0.003 0.000 0.203 251 K C 0.744 177.393 176.600 0.082 0.000 1.041 251 K CA 1.311 57.654 56.287 0.094 0.000 0.969 251 K CB 0.179 32.722 32.500 0.071 0.000 0.799 251 K HN 0.659 nan 8.250 nan 0.000 0.456 252 E N 0.472 120.710 120.200 0.063 0.000 2.241 252 E HA 0.360 4.712 4.350 0.003 0.000 0.263 252 E C -0.949 175.692 176.600 0.069 0.000 0.882 252 E CA -0.431 56.010 56.400 0.067 0.000 0.769 252 E CB 1.585 31.327 29.700 0.070 0.000 1.185 252 E HN 0.082 nan 8.360 nan 0.000 0.415 253 M N 3.302 122.942 119.600 0.067 0.000 2.233 253 M HA 0.321 4.802 4.480 0.003 0.000 0.355 253 M C -2.301 174.059 176.300 0.101 0.000 1.191 253 M CA -2.898 52.457 55.300 0.091 0.000 1.101 253 M CB -0.028 32.604 32.600 0.054 0.000 1.592 253 M HN 0.134 nan 8.290 nan 0.000 0.461 254 P HA 0.159 nan 4.420 nan 0.000 0.264 254 P C 0.826 178.219 177.300 0.156 0.000 1.193 254 P CA 0.804 63.995 63.100 0.152 0.000 0.763 254 P CB 0.598 32.410 31.700 0.187 0.000 0.810 255 G N 1.442 110.319 108.800 0.129 0.000 2.284 255 G HA2 -0.206 3.755 3.960 0.003 0.000 0.216 255 G HA3 -0.206 3.755 3.960 0.003 0.000 0.216 255 G C 0.195 175.141 174.900 0.077 0.000 1.009 255 G CA 0.018 45.192 45.100 0.124 0.000 0.625 255 G HN 0.660 nan 8.290 nan 0.000 0.501 269 G N 0.846 109.684 108.800 0.063 0.000 2.698 269 G HA2 -0.173 3.789 3.960 0.003 0.000 0.233 269 G HA3 -0.173 3.789 3.960 0.003 0.000 0.233 269 G C -0.480 174.477 174.900 0.095 0.000 1.352 269 G CA -0.576 44.565 45.100 0.067 0.000 0.879 269 G HN 0.593 nan 8.290 nan 0.000 0.567 270 I N -0.111 120.509 120.570 0.083 0.000 2.436 270 I HA 0.219 4.391 4.170 0.003 0.000 0.289 270 I C 0.290 176.488 176.117 0.135 0.000 1.083 270 I CA -0.223 61.135 61.300 0.096 0.000 1.372 270 I CB 0.486 38.515 38.000 0.048 0.000 1.408 270 I HN 0.533 nan 8.210 nan 0.000 0.516 271 W N 7.377 128.680 121.300 0.006 0.000 2.437 271 W HA 0.279 4.940 4.660 0.002 0.000 0.312 271 W C 0.204 176.727 176.519 0.006 0.000 1.242 271 W CA -0.327 57.021 57.345 0.006 0.000 1.340 271 W CB 0.494 29.958 29.460 0.007 0.000 1.327 271 W HN 0.431 nan 8.180 nan 0.000 0.476 272 E N 3.065 122.892 120.200 -0.622 0.000 2.167 272 E HA 0.400 4.751 4.350 0.003 0.000 0.284 272 E C 0.758 176.664 176.600 -1.157 0.000 1.016 272 E CA -0.024 55.988 56.400 -0.646 0.000 0.817 272 E CB 1.353 30.837 29.700 -0.360 0.000 1.080 272 E HN 0.556 nan 8.360 nan 0.000 0.397 273 G N 3.743 111.936 108.800 -1.012 0.000 3.774 273 G HA2 0.079 4.040 3.960 0.003 0.000 0.287 273 G HA3 0.079 4.040 3.960 0.003 0.000 0.287 273 G C 0.646 175.339 174.900 -0.346 0.000 1.030 273 G CA -0.228 44.377 45.100 -0.824 0.000 0.824 273 G HN 0.600 nan 8.290 nan 0.000 0.518 274 I N 0.968 121.363 120.570 -0.291 0.000 3.528 274 I HA 0.088 4.259 4.170 0.003 0.000 0.298 274 I C 1.686 177.682 176.117 -0.202 0.000 1.281 274 I CA 0.778 61.987 61.300 -0.152 0.000 1.269 274 I CB 0.384 38.321 38.000 -0.105 0.000 1.013 274 I HN 0.260 nan 8.210 nan 0.000 0.512 275 G N -0.470 108.109 108.800 -0.369 0.000 5.129 275 G HA2 0.157 4.119 3.960 0.003 0.000 0.253 275 G HA3 0.157 4.119 3.960 0.003 0.000 0.253 275 G C 1.087 175.491 174.900 -0.826 0.000 0.912 275 G CA 0.200 44.873 45.100 -0.710 0.000 0.729 275 G HN 0.316 nan 8.290 nan 0.000 0.373 276 G N 1.596 110.083 108.800 -0.523 0.000 2.469 276 G HA2 -0.209 3.752 3.960 0.003 0.000 0.220 276 G HA3 -0.209 3.752 3.960 0.003 0.000 0.220 276 G C 1.572 176.188 174.900 -0.473 0.000 1.136 276 G CA 1.417 46.339 45.100 -0.298 0.000 0.759 276 G HN 0.724 nan 8.290 nan 0.000 0.562 277 F N -0.358 119.235 119.950 -0.595 0.000 2.583 277 F HA 0.270 4.799 4.527 0.003 0.000 0.297 277 F C 1.690 177.395 175.800 -0.157 0.000 1.131 277 F CA 0.352 57.834 58.000 -0.862 0.000 1.467 277 F CB -0.270 38.201 39.000 -0.881 0.000 1.097 277 F HN 0.008 nan 8.300 nan 0.000 0.586 278 V N 0.204 119.906 119.914 -0.353 0.000 3.319 278 V HA 0.205 4.327 4.120 0.003 0.000 0.317 278 V C 0.880 176.925 176.094 -0.081 0.000 1.411 278 V CA -0.009 62.243 62.300 -0.078 0.000 1.112 278 V CB -0.635 31.121 31.823 -0.112 0.000 1.031 278 V HN 0.422 nan 8.190 nan 0.000 0.448 279 S N -0.543 115.103 115.700 -0.091 0.000 2.558 279 S HA -0.100 4.371 4.470 0.003 0.000 0.293 279 S C 1.690 176.282 174.600 -0.013 0.000 1.292 279 S CA 0.742 58.919 58.200 -0.038 0.000 1.063 279 S CB 0.655 63.859 63.200 0.006 0.000 0.831 279 S HN 0.677 nan 8.310 nan 0.000 0.499 280 c N 5.664 124.237 118.600 -0.044 0.000 2.376 280 c HA -0.150 4.422 4.570 0.003 0.000 0.275 280 c C 2.525 176.536 174.090 -0.132 0.000 1.200 280 c CA 1.785 58.061 56.329 -0.088 0.000 1.756 280 c CB -1.867 40.607 42.510 -0.060 0.000 2.050 280 c HN 1.000 nan 8.230 nan 0.000 0.460 281 N N -0.275 118.390 118.700 -0.058 0.000 2.149 281 N HA -0.172 4.570 4.740 0.003 0.000 0.188 281 N C 1.544 177.023 175.510 -0.052 0.000 1.019 281 N CA 2.039 55.058 53.050 -0.051 0.000 0.857 281 N CB -0.884 37.624 38.487 0.036 0.000 0.997 281 N HN 0.814 nan 8.380 nan 0.000 0.426 282 H N 0.603 119.623 119.070 -0.083 0.000 2.395 282 H HA 0.155 4.712 4.556 0.003 0.000 0.299 282 H C 1.853 177.100 175.328 -0.134 0.000 1.070 282 H CA 1.110 57.148 56.048 -0.016 0.000 1.356 282 H CB -0.153 29.656 29.762 0.078 0.000 1.401 282 H HN 0.103 nan 8.280 nan 0.000 0.524 283 L N -0.403 120.603 121.223 -0.362 0.000 2.418 283 L HA 0.060 4.401 4.340 0.003 0.000 0.218 283 L C 2.426 178.441 176.870 -1.425 0.000 1.125 283 L CA 0.558 54.855 54.840 -0.906 0.000 0.835 283 L CB -0.254 41.471 42.059 -0.558 0.000 0.953 283 L HN 0.165 nan 8.230 nan 0.000 0.454 284 R N 0.967 120.908 120.500 -0.933 0.000 2.193 284 R HA -0.149 4.193 4.340 0.003 0.000 0.229 284 R C 2.593 178.129 176.300 -1.273 0.000 1.110 284 R CA 1.407 56.830 56.100 -1.127 0.000 0.988 284 R CB -0.088 29.653 30.300 -0.932 0.000 0.871 284 R HN 0.476 nan 8.270 nan 0.000 0.458 285 S N 0.198 115.357 115.700 -0.902 0.000 2.359 285 S HA -0.225 4.246 4.470 0.003 0.000 0.224 285 S C 1.847 176.117 174.600 -0.550 0.000 1.035 285 S CA 1.441 59.293 58.200 -0.579 0.000 1.018 285 S CB -0.856 62.142 63.200 -0.338 0.000 0.876 285 S HN 0.570 nan 8.310 nan 0.000 0.448 286 F N 1.477 121.019 119.950 -0.680 0.000 2.456 286 F HA 0.391 4.919 4.527 0.002 0.000 0.298 286 F C 2.036 177.596 175.800 -0.401 0.000 1.104 286 F CA 0.331 57.957 58.000 -0.624 0.000 1.435 286 F CB -0.616 37.680 39.000 -1.174 0.000 1.078 286 F HN 0.126 nan 8.300 nan 0.000 0.546 287 E N 0.140 119.931 120.200 -0.683 0.000 2.106 287 E HA -0.158 4.193 4.350 0.003 0.000 0.192 287 E C 1.846 178.343 176.600 -0.171 0.000 0.984 287 E CA 1.319 57.498 56.400 -0.368 0.000 0.806 287 E CB -0.328 29.006 29.700 -0.610 0.000 0.750 287 E HN 0.441 nan 8.360 nan 0.000 0.458 288 Y N -0.504 119.563 120.300 -0.388 0.000 2.163 288 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 288 Y C 2.171 177.788 175.900 -0.473 0.000 1.136 288 Y CA 0.895 58.669 58.100 -0.543 0.000 1.147 288 Y CB -1.144 36.860 38.460 -0.760 0.000 0.987 288 Y HN 0.160 nan 8.280 nan 0.000 0.509 289 Y N 0.411 120.580 120.300 -0.219 0.000 2.097 289 Y HA -0.298 4.254 4.550 0.002 0.000 0.282 289 Y C 2.675 178.556 175.900 -0.031 0.000 1.152 289 Y CA 2.113 60.129 58.100 -0.140 0.000 1.136 289 Y CB -0.410 38.001 38.460 -0.083 0.000 0.975 289 Y HN 0.010 nan 8.280 nan 0.000 0.498 290 S N -0.845 115.004 115.700 0.248 0.000 2.370 290 S HA -0.274 4.198 4.470 0.003 0.000 0.226 290 S C 2.192 176.869 174.600 0.129 0.000 1.033 290 S CA 1.460 59.780 58.200 0.200 0.000 1.011 290 S CB -0.723 62.605 63.200 0.214 0.000 0.852 290 S HN 0.573 nan 8.310 nan 0.000 0.457 291 S N 1.391 117.198 115.700 0.178 0.000 2.402 291 S HA -0.104 4.368 4.470 0.003 0.000 0.229 291 S C 2.053 176.823 174.600 0.284 0.000 1.021 291 S CA 1.535 59.904 58.200 0.282 0.000 0.974 291 S CB -0.387 63.126 63.200 0.521 0.000 0.800 291 S HN 0.686 nan 8.310 nan 0.000 0.484 292 S N 0.588 116.374 115.700 0.143 0.000 2.453 292 S HA 0.004 4.475 4.470 0.003 0.000 0.231 292 S C 1.750 176.428 174.600 0.130 0.000 1.005 292 S CA 0.916 59.217 58.200 0.169 0.000 0.949 292 S CB -0.659 62.482 63.200 -0.098 0.000 0.774 292 S HN 0.350 nan 8.310 nan 0.000 0.510 293 V N 2.164 122.044 119.914 -0.056 0.000 2.332 293 V HA -0.151 3.971 4.120 0.003 0.000 0.248 293 V C 2.383 178.538 176.094 0.102 0.000 1.055 293 V CA 1.961 64.164 62.300 -0.162 0.000 1.038 293 V CB -0.830 30.814 31.823 -0.299 0.000 0.651 293 V HN 0.525 nan 8.190 nan 0.000 0.450 294 L N -0.829 120.468 121.223 0.123 0.000 2.408 294 L HA 0.203 4.544 4.340 0.003 0.000 0.215 294 L C 0.508 177.476 176.870 0.163 0.000 1.081 294 L CA 0.421 55.343 54.840 0.137 0.000 0.840 294 L CB -0.165 41.956 42.059 0.104 0.000 1.002 294 L HN 0.339 nan 8.230 nan 0.000 0.468 295 N N 1.035 119.856 118.700 0.203 0.000 2.936 295 N HA 0.189 4.931 4.740 0.003 0.000 0.243 295 N C -2.091 173.539 175.510 0.199 0.000 1.149 295 N CA -1.094 52.074 53.050 0.196 0.000 0.914 295 N CB 1.413 40.020 38.487 0.200 0.000 1.179 295 N HN -0.072 nan 8.380 nan 0.000 0.502 296 P HA -0.138 nan 4.420 nan 0.000 0.215 296 P C 0.537 177.869 177.300 0.054 0.000 1.157 296 P CA 1.475 64.594 63.100 0.031 0.000 0.868 296 P CB 0.229 31.662 31.700 -0.445 0.000 0.788 297 D N -1.908 118.506 120.400 0.023 0.000 2.643 297 D HA 0.111 4.753 4.640 0.003 0.000 0.244 297 D C 1.323 177.415 176.300 -0.348 0.000 1.257 297 D CA -0.157 53.813 54.000 -0.050 0.000 0.831 297 D CB -0.662 40.164 40.800 0.042 0.000 1.043 297 D HN 0.083 nan 8.370 nan 0.000 0.488 298 G N -0.076 108.434 108.800 -0.483 0.000 2.744 298 G HA2 0.030 3.991 3.960 0.003 0.000 0.211 298 G HA3 0.030 3.991 3.960 0.003 0.000 0.211 298 G C 0.051 174.072 174.900 -1.466 0.000 1.143 298 G CA -0.037 44.296 45.100 -1.278 0.000 0.788 298 G HN 0.227 nan 8.290 nan 0.000 0.534 299 F N 0.609 120.274 119.950 -0.475 0.000 2.710 299 F HA 0.444 4.973 4.527 0.002 0.000 0.345 299 F C -0.234 175.340 175.800 -0.376 0.000 1.362 299 F CA -0.983 56.772 58.000 -0.409 0.000 1.175 299 F CB 0.789 39.556 39.000 -0.389 0.000 1.561 299 F HN -0.249 nan 8.300 nan 0.000 0.593 300 L N 1.873 122.937 121.223 -0.266 0.000 2.319 300 L HA 0.617 4.958 4.340 0.003 0.000 0.280 300 L C 0.889 177.612 176.870 -0.244 0.000 1.099 300 L CA -0.485 54.179 54.840 -0.293 0.000 0.828 300 L CB 0.853 42.689 42.059 -0.372 0.000 1.150 300 L HN 0.581 nan 8.230 nan 0.000 0.442 301 G N 2.269 110.929 108.800 -0.232 0.000 2.348 301 G HA2 0.494 4.456 3.960 0.003 0.000 0.312 301 G HA3 0.494 4.456 3.960 0.003 0.000 0.312 301 G C -1.320 173.511 174.900 -0.116 0.000 1.126 301 G CA -0.249 44.847 45.100 -0.007 0.000 0.865 301 G HN 0.344 nan 8.290 nan 0.000 0.474 302 Y N 1.720 122.173 120.300 0.256 0.000 2.341 302 Y HA 0.361 4.912 4.550 0.003 0.000 0.337 302 Y C -1.953 174.225 175.900 0.462 0.000 1.014 302 Y CA -2.500 55.815 58.100 0.360 0.000 1.111 302 Y CB 2.193 40.907 38.460 0.424 0.000 1.194 302 Y HN 0.342 nan 8.280 nan 0.000 0.462 303 P HA 0.074 nan 4.420 nan 0.000 0.266 303 P C -0.745 176.695 177.300 0.232 0.000 1.215 303 P CA 0.321 63.543 63.100 0.203 0.000 0.763 303 P CB 0.302 32.129 31.700 0.212 0.000 0.806 304 c N 3.240 121.948 118.600 0.180 0.000 3.247 304 c HA 0.529 5.101 4.570 0.003 0.000 0.375 304 c C 1.478 175.752 174.090 0.307 0.000 1.102 304 c CA 0.024 56.531 56.329 0.297 0.000 1.227 304 c CB 0.888 43.694 42.510 0.493 0.000 1.586 304 c HN 0.620 nan 8.230 nan 0.000 0.544 305 A N 2.439 125.368 122.820 0.180 0.000 1.898 305 A HA 0.332 4.653 4.320 0.003 0.000 0.214 305 A C 0.901 178.583 177.584 0.163 0.000 1.183 305 A CA 1.567 53.686 52.037 0.137 0.000 0.622 305 A CB -0.266 18.762 19.000 0.047 0.000 0.824 305 A HN 1.669 nan 8.150 nan 0.000 0.444 306 S N -3.622 112.047 115.700 -0.052 0.000 2.599 306 S HA 0.490 4.961 4.470 0.003 0.000 0.287 306 S C 0.225 174.285 174.600 -0.901 0.000 1.105 306 S CA -0.296 57.694 58.200 -0.351 0.000 0.899 306 S CB 0.782 63.877 63.200 -0.176 0.000 1.100 306 S HN 0.333 nan 8.310 nan 0.000 0.482 307 Y N 1.561 121.075 120.300 -1.310 0.000 2.224 307 Y HA -0.074 4.477 4.550 0.002 0.000 0.289 307 Y C 1.575 177.276 175.900 -0.332 0.000 1.146 307 Y CA 1.973 59.472 58.100 -1.001 0.000 1.182 307 Y CB -0.532 37.638 38.460 -0.483 0.000 0.983 307 Y HN 0.777 nan 8.280 nan 0.000 0.524 308 D N 0.313 120.524 120.400 -0.315 0.000 2.104 308 D HA -0.205 4.437 4.640 0.003 0.000 0.194 308 D C 1.999 178.155 176.300 -0.239 0.000 0.994 308 D CA 1.802 55.639 54.000 -0.272 0.000 0.830 308 D CB -0.262 40.448 40.800 -0.151 0.000 0.959 308 D HN 0.550 nan 8.370 nan 0.000 0.452 309 E N -0.480 119.610 120.200 -0.183 0.000 2.118 309 E HA -0.183 4.168 4.350 0.003 0.000 0.195 309 E C 1.942 178.499 176.600 -0.071 0.000 0.992 309 E CA 0.546 56.883 56.400 -0.104 0.000 0.804 309 E CB -0.172 29.497 29.700 -0.052 0.000 0.741 309 E HN 0.253 nan 8.360 nan 0.000 0.458 310 F N 1.850 121.657 119.950 -0.238 0.000 2.113 310 F HA -0.168 4.360 4.527 0.002 0.000 0.297 310 F C 2.306 177.959 175.800 -0.245 0.000 1.103 310 F CA 1.306 59.207 58.000 -0.165 0.000 1.248 310 F CB -0.090 38.870 39.000 -0.066 0.000 0.999 310 F HN -0.115 nan 8.300 nan 0.000 0.475 311 Q N 0.456 119.980 119.800 -0.459 0.000 2.152 311 Q HA -0.235 4.107 4.340 0.003 0.000 0.206 311 Q C 1.752 177.510 176.000 -0.402 0.000 0.985 311 Q CA 2.031 57.518 55.803 -0.528 0.000 0.863 311 Q CB -0.485 27.935 28.738 -0.530 0.000 0.904 311 Q HN 0.634 nan 8.270 nan 0.000 0.422 312 E N -0.223 119.795 120.200 -0.303 0.000 2.489 312 E HA 0.056 4.407 4.350 0.003 0.000 0.193 312 E C 0.063 176.536 176.600 -0.211 0.000 1.057 312 E CA 0.053 56.325 56.400 -0.214 0.000 0.866 312 E CB 0.382 29.994 29.700 -0.146 0.000 0.916 312 E HN 0.068 nan 8.360 nan 0.000 0.500 313 S N -1.273 114.252 115.700 -0.292 0.000 3.593 313 S HA -0.220 4.251 4.470 0.003 0.000 0.301 313 S C 1.212 175.767 174.600 -0.076 0.000 1.209 313 S CA 1.031 59.071 58.200 -0.266 0.000 0.878 313 S CB -1.910 61.105 63.200 -0.307 0.000 1.000 313 S HN 0.568 nan 8.310 nan 0.000 0.578 314 K N -0.878 119.501 120.400 -0.034 0.000 2.365 314 K HA 0.321 4.642 4.320 0.003 0.000 0.197 314 K C 0.759 177.432 176.600 0.121 0.000 1.042 314 K CA 1.235 57.545 56.287 0.039 0.000 0.987 314 K CB -0.263 32.249 32.500 0.022 0.000 0.779 314 K HN 0.738 nan 8.250 nan 0.000 0.484 315 c N 0.785 119.493 118.600 0.181 0.000 2.508 315 c HA 0.692 5.263 4.570 0.003 0.000 0.330 315 c C -0.693 173.634 174.090 0.396 0.000 1.435 315 c CA -1.047 55.470 56.329 0.313 0.000 1.712 315 c CB -2.297 40.474 42.510 0.435 0.000 2.741 315 c HN 0.524 nan 8.230 nan 0.000 0.562 316 F N 2.237 122.254 119.950 0.112 0.000 2.615 316 F HA 0.632 5.161 4.527 0.003 0.000 0.312 316 F C -2.270 173.586 175.800 0.094 0.000 1.119 316 F CA -1.183 56.865 58.000 0.080 0.000 0.979 316 F CB 1.622 40.567 39.000 -0.091 0.000 1.266 316 F HN 0.113 nan 8.300 nan 0.000 0.444 317 P HA 0.287 nan 4.420 nan 0.000 0.318 317 P C -0.556 176.680 177.300 -0.107 0.000 1.309 317 P CA -0.282 62.330 63.100 -0.814 0.000 0.736 317 P CB 0.454 31.746 31.700 -0.680 0.000 1.440 318 c N 1.342 119.920 118.600 -0.037 0.000 2.679 318 c HA 0.189 4.760 4.570 0.003 0.000 0.417 318 c C -1.556 172.559 174.090 0.042 0.000 1.302 318 c CA -0.506 55.841 56.329 0.029 0.000 1.973 318 c CB -1.055 41.414 42.510 -0.068 0.000 2.715 318 c HN 0.505 nan 8.230 nan 0.000 0.628 319 P HA 0.094 nan 4.420 nan 0.000 0.268 319 P C 0.313 177.651 177.300 0.062 0.000 1.208 319 P CA 0.300 63.458 63.100 0.096 0.000 0.777 319 P CB 0.438 32.231 31.700 0.154 0.000 0.875 320 A N 2.401 125.248 122.820 0.046 0.000 1.884 320 A HA -0.299 4.023 4.320 0.003 0.000 0.219 320 A C 2.401 180.001 177.584 0.027 0.000 1.197 320 A CA 3.045 55.097 52.037 0.026 0.000 0.637 320 A CB -1.972 17.038 19.000 0.018 0.000 0.827 320 A HN 0.627 nan 8.150 nan 0.000 0.450 321 E N -1.237 118.982 120.200 0.032 0.000 2.114 321 E HA 0.219 4.571 4.350 0.003 0.000 0.199 321 E C 1.707 178.333 176.600 0.042 0.000 1.008 321 E CA 2.298 58.709 56.400 0.019 0.000 0.810 321 E CB -1.089 28.609 29.700 -0.004 0.000 0.739 321 E HN 2.362 nan 8.360 nan 0.000 0.456 322 G N -3.209 105.641 108.800 0.084 0.000 2.339 322 G HA2 0.255 4.217 3.960 0.003 0.000 0.381 322 G HA3 0.255 4.217 3.960 0.003 0.000 0.381 322 G C -0.489 174.490 174.900 0.131 0.000 1.400 322 G CA -0.457 44.692 45.100 0.082 0.000 1.002 322 G HN 0.762 nan 8.290 nan 0.000 0.633 323 c N 2.151 120.748 118.600 -0.005 0.000 2.459 323 c HA 0.754 5.325 4.570 0.003 0.000 0.374 323 c C -1.371 172.587 174.090 -0.220 0.000 1.241 323 c CA -0.733 55.495 56.329 -0.168 0.000 2.352 323 c CB 1.005 43.287 42.510 -0.381 0.000 2.490 323 c HN 0.669 nan 8.230 nan 0.000 0.583 324 P HA 0.179 nan 4.420 nan 0.000 0.275 324 P C -1.266 175.844 177.300 -0.318 0.000 1.227 324 P CA -0.025 62.683 63.100 -0.654 0.000 0.781 324 P CB 0.451 31.366 31.700 -1.308 0.000 0.906 325 K N 2.993 123.304 120.400 -0.147 0.000 2.263 325 K HA 0.295 4.616 4.320 0.003 0.000 0.282 325 K C 0.583 177.040 176.600 -0.238 0.000 1.089 325 K CA -0.430 55.778 56.287 -0.132 0.000 0.907 325 K CB 0.443 32.942 32.500 -0.002 0.000 1.148 325 K HN 0.517 nan 8.250 nan 0.000 0.470 326 M N 3.030 122.329 119.600 -0.502 0.000 2.238 326 M HA 0.088 4.570 4.480 0.003 0.000 0.350 326 M C 0.497 176.463 176.300 -0.557 0.000 1.321 326 M CA 1.370 56.054 55.300 -1.027 0.000 1.097 326 M CB 0.040 31.815 32.600 -1.375 0.000 1.713 326 M HN 0.935 nan 8.290 nan 0.000 0.455 327 G N 2.995 111.507 108.800 -0.480 0.000 2.408 327 G HA2 -0.272 3.689 3.960 0.003 0.000 0.204 327 G HA3 -0.272 3.689 3.960 0.003 0.000 0.204 327 G C -0.000 174.633 174.900 -0.444 0.000 1.186 327 G CA 0.306 45.139 45.100 -0.446 0.000 1.139 327 G HN 0.876 nan 8.290 nan 0.000 0.563 328 H N -0.127 118.427 119.070 -0.860 0.000 2.456 328 H HA 0.112 4.669 4.556 0.003 0.000 0.296 328 H C 1.839 176.846 175.328 -0.535 0.000 1.079 328 H CA 2.443 58.037 56.048 -0.757 0.000 1.322 328 H CB -0.071 29.161 29.762 -0.882 0.000 1.388 328 H HN 0.417 nan 8.280 nan 0.000 0.538 329 Y N -1.277 118.993 120.300 -0.050 0.000 2.607 329 Y HA 0.366 4.918 4.550 0.003 0.000 0.266 329 Y C 1.922 177.831 175.900 0.014 0.000 1.178 329 Y CA 0.186 58.281 58.100 -0.008 0.000 1.226 329 Y CB 0.160 38.638 38.460 0.030 0.000 1.144 329 Y HN 0.271 nan 8.280 nan 0.000 0.528 330 A N 0.457 123.347 122.820 0.116 0.000 2.076 330 A HA -0.236 4.086 4.320 0.003 0.000 0.220 330 A C 1.805 179.567 177.584 0.296 0.000 1.160 330 A CA 1.968 54.144 52.037 0.232 0.000 0.653 330 A CB -0.487 18.700 19.000 0.311 0.000 0.801 330 A HN 0.554 nan 8.150 nan 0.000 0.455 331 D N -0.588 119.939 120.400 0.212 0.000 2.350 331 D HA -0.154 4.488 4.640 0.003 0.000 0.216 331 D C 1.527 177.796 176.300 -0.052 0.000 0.968 331 D CA 1.130 55.142 54.000 0.020 0.000 0.894 331 D CB -0.551 40.260 40.800 0.019 0.000 0.909 331 D HN 0.580 nan 8.370 nan 0.000 0.520 332 Q N -1.209 118.626 119.800 0.059 0.000 2.425 332 Q HA 0.121 4.463 4.340 0.003 0.000 0.204 332 Q C -0.197 175.841 176.000 0.062 0.000 0.933 332 Q CA -0.416 55.418 55.803 0.051 0.000 0.939 332 Q CB 0.020 28.816 28.738 0.096 0.000 1.044 332 Q HN 0.242 nan 8.270 nan 0.000 0.513 333 F N 3.008 122.909 119.950 -0.081 0.000 2.557 333 F HA -0.023 4.505 4.527 0.003 0.000 0.384 333 F C 0.077 175.810 175.800 -0.111 0.000 1.057 333 F CA -0.649 57.301 58.000 -0.083 0.000 1.169 333 F CB 0.213 39.176 39.000 -0.061 0.000 1.070 333 F HN -0.305 nan 8.300 nan 0.000 0.554 334 K N 3.770 123.855 120.400 -0.525 0.000 2.436 334 K HA 0.445 4.766 4.320 0.003 0.000 0.282 334 K C 0.823 176.925 176.600 -0.829 0.000 1.044 334 K CA -0.005 55.962 56.287 -0.533 0.000 1.028 334 K CB -0.189 32.105 32.500 -0.344 0.000 0.919 334 K HN 1.810 nan 8.250 nan 0.000 0.474 335 G N 2.240 110.740 108.800 -0.501 0.000 2.149 335 G HA2 -0.393 3.569 3.960 0.003 0.000 0.235 335 G HA3 -0.393 3.569 3.960 0.003 0.000 0.235 335 G C 0.802 175.536 174.900 -0.276 0.000 1.018 335 G CA 0.448 45.327 45.100 -0.368 0.000 0.728 335 G HN 0.943 nan 8.290 nan 0.000 0.508 336 K N -0.590 119.647 120.400 -0.272 0.000 2.281 336 K HA -0.082 4.240 4.320 0.003 0.000 0.203 336 K C 1.610 178.226 176.600 0.027 0.000 1.046 336 K CA 1.891 58.186 56.287 0.014 0.000 0.938 336 K CB -0.246 32.010 32.500 -0.407 0.000 0.737 336 K HN 0.852 nan 8.250 nan 0.000 0.458 337 T N -1.769 112.711 114.554 -0.124 0.000 3.296 337 T HA 0.177 4.529 4.350 0.003 0.000 0.285 337 T C 1.197 175.901 174.700 0.007 0.000 1.014 337 T CA -0.129 61.894 62.100 -0.128 0.000 0.920 337 T CB 0.631 69.288 68.868 -0.351 0.000 1.143 337 T HN 0.257 nan 8.240 nan 0.000 0.522 338 S N 0.691 116.411 115.700 0.033 0.000 2.436 338 S HA 0.574 5.045 4.470 0.003 0.000 0.228 338 S C 0.906 175.561 174.600 0.092 0.000 1.014 338 S CA 0.068 58.291 58.200 0.039 0.000 0.950 338 S CB -0.060 63.144 63.200 0.006 0.000 0.784 338 S HN 0.999 nan 8.310 nan 0.000 0.504 339 A N 0.948 123.860 122.820 0.153 0.000 2.572 339 A HA 0.696 5.017 4.320 0.003 0.000 0.295 339 A C -0.500 177.214 177.584 0.216 0.000 1.072 339 A CA -0.533 51.595 52.037 0.152 0.000 0.691 339 A CB 1.352 20.416 19.000 0.107 0.000 1.291 339 A HN 0.909 nan 8.150 nan 0.000 0.404 340 V N -0.815 119.182 119.914 0.139 0.000 2.716 340 V HA 0.733 4.855 4.120 0.003 0.000 0.304 340 V C 0.250 176.368 176.094 0.040 0.000 1.053 340 V CA 0.216 62.559 62.300 0.072 0.000 0.984 340 V CB 0.638 32.454 31.823 -0.010 0.000 1.021 340 V HN 1.140 nan 8.190 nan 0.000 0.467 341 E N 0.242 120.452 120.200 0.018 0.000 2.791 341 E HA -0.227 4.125 4.350 0.003 0.000 0.271 341 E C -0.151 176.421 176.600 -0.047 0.000 1.044 341 E CA 0.896 57.295 56.400 -0.001 0.000 0.814 341 E CB -1.350 28.350 29.700 0.000 0.000 1.400 341 E HN 0.964 nan 8.360 nan 0.000 0.423 342 Q N 1.217 120.989 119.800 -0.047 0.000 2.257 342 Q HA 0.066 4.407 4.340 0.003 0.000 0.273 342 Q C -0.027 175.644 176.000 -0.548 0.000 1.153 342 Q CA 0.508 56.178 55.803 -0.222 0.000 0.922 342 Q CB 0.295 29.005 28.738 -0.047 0.000 1.242 342 Q HN 0.055 nan 8.270 nan 0.000 0.409 343 T N 3.357 117.583 114.554 -0.546 0.000 2.907 343 T HA 0.389 4.741 4.350 0.003 0.000 0.298 343 T C -0.353 173.783 174.700 -0.939 0.000 1.017 343 T CA 0.062 61.857 62.100 -0.509 0.000 1.118 343 T CB 0.253 68.991 68.868 -0.216 0.000 0.948 343 T HN 0.260 nan 8.240 nan 0.000 0.531 344 F N 1.461 121.205 119.950 -0.343 0.000 2.569 344 F HA 0.624 5.153 4.527 0.002 0.000 0.312 344 F C -0.671 174.926 175.800 -0.339 0.000 1.109 344 F CA -1.193 56.646 58.000 -0.268 0.000 0.919 344 F CB 1.663 40.422 39.000 -0.402 0.000 1.211 344 F HN 0.447 nan 8.300 nan 0.000 0.446 345 F N 3.389 123.449 119.950 0.183 0.000 2.563 345 F HA 0.839 5.367 4.527 0.002 0.000 0.316 345 F C -0.418 175.136 175.800 -0.410 0.000 1.076 345 F CA -0.952 57.015 58.000 -0.055 0.000 0.921 345 F CB 2.096 41.025 39.000 -0.118 0.000 1.209 345 F HN 0.335 nan 8.300 nan 0.000 0.462 346 L N -0.094 121.042 121.223 -0.145 0.000 2.630 346 L HA 0.774 5.115 4.340 0.003 0.000 0.258 346 L C -1.711 175.246 176.870 0.146 0.000 1.072 346 L CA -1.058 53.736 54.840 -0.077 0.000 0.885 346 L CB 2.173 44.302 42.059 0.116 0.000 1.502 346 L HN 0.336 nan 8.230 nan 0.000 0.406 347 N N 0.022 118.903 118.700 0.300 0.000 2.269 347 N HA 0.735 5.477 4.740 0.003 0.000 0.304 347 N C -0.968 174.628 175.510 0.143 0.000 1.072 347 N CA -0.163 53.059 53.050 0.287 0.000 0.802 347 N CB 2.317 41.030 38.487 0.376 0.000 1.348 347 N HN 0.936 nan 8.380 nan 0.000 0.484 348 T N -2.368 112.252 114.554 0.111 0.000 2.940 348 T HA 0.745 5.096 4.350 0.003 0.000 0.288 348 T C 0.591 175.408 174.700 0.195 0.000 1.045 348 T CA -0.902 61.248 62.100 0.083 0.000 1.018 348 T CB 1.174 70.007 68.868 -0.057 0.000 1.151 348 T HN 0.324 nan 8.240 nan 0.000 0.529 349 G N -0.191 108.759 108.800 0.251 0.000 2.636 349 G HA2 0.352 4.314 3.960 0.003 0.000 0.246 349 G HA3 0.352 4.314 3.960 0.003 0.000 0.246 349 G C 0.637 175.791 174.900 0.423 0.000 1.216 349 G CA -0.147 45.134 45.100 0.302 0.000 0.854 349 G HN 0.988 nan 8.290 nan 0.000 0.572 350 E N -1.088 119.310 120.200 0.330 0.000 2.318 350 E HA 0.146 4.497 4.350 0.003 0.000 0.193 350 E C 0.923 177.771 176.600 0.414 0.000 0.998 350 E CA 0.632 57.229 56.400 0.330 0.000 0.859 350 E CB 0.130 29.955 29.700 0.208 0.000 0.812 350 E HN 0.401 nan 8.360 nan 0.000 0.492 351 S N -1.580 114.285 115.700 0.275 0.000 2.625 351 S HA 0.670 5.142 4.470 0.003 0.000 0.271 351 S C 0.634 174.929 174.600 -0.508 0.000 1.161 351 S CA -0.668 57.530 58.200 -0.002 0.000 0.820 351 S CB 1.497 64.712 63.200 0.025 0.000 1.137 351 S HN 0.510 nan 8.310 nan 0.000 0.470 352 G N 2.676 111.047 108.800 -0.715 0.000 2.559 352 G HA2 -0.368 3.593 3.960 0.003 0.000 0.282 352 G HA3 -0.368 3.593 3.960 0.003 0.000 0.282 352 G C 0.435 174.890 174.900 -0.742 0.000 1.177 352 G CA 0.997 45.773 45.100 -0.540 0.000 0.960 352 G HN 1.648 nan 8.290 nan 0.000 0.540 353 N N 0.538 119.030 118.700 -0.347 0.000 2.463 353 N HA 0.356 5.097 4.740 0.003 0.000 0.181 353 N C 1.372 176.956 175.510 0.124 0.000 1.078 353 N CA 1.322 54.321 53.050 -0.085 0.000 0.902 353 N CB -0.163 38.351 38.487 0.045 0.000 0.970 353 N HN 1.094 nan 8.380 nan 0.000 0.451 354 F N -1.244 118.847 119.950 0.235 0.000 2.825 354 F HA -0.331 4.198 4.527 0.002 0.000 0.358 354 F C 0.521 176.371 175.800 0.083 0.000 0.639 354 F CA 0.865 59.044 58.000 0.299 0.000 1.153 354 F CB -2.727 36.620 39.000 0.578 0.000 1.610 354 F HN 0.228 nan 8.300 nan 0.000 0.305 355 T N -1.424 113.137 114.554 0.011 0.000 2.903 355 T HA 0.458 4.810 4.350 0.003 0.000 0.314 355 T C 0.147 174.757 174.700 -0.150 0.000 1.078 355 T CA 0.263 62.113 62.100 -0.416 0.000 1.114 355 T CB 1.997 70.765 68.868 -0.167 0.000 0.987 355 T HN 0.535 nan 8.240 nan 0.000 0.548 356 S N 1.629 117.080 115.700 -0.415 0.000 2.537 356 S HA 0.523 4.994 4.470 0.003 0.000 0.271 356 S C -2.053 172.404 174.600 -0.238 0.000 1.148 356 S CA -0.918 57.256 58.200 -0.042 0.000 0.868 356 S CB 1.088 64.302 63.200 0.024 0.000 1.115 356 S HN 0.772 nan 8.310 nan 0.000 0.461 357 W N 2.689 123.997 121.300 0.012 0.000 2.785 357 W HA 0.484 5.145 4.660 0.002 0.000 0.333 357 W C -0.033 176.463 176.519 -0.038 0.000 1.062 357 W CA -0.848 56.486 57.345 -0.019 0.000 1.233 357 W CB 2.209 31.638 29.460 -0.053 0.000 1.413 357 W HN 0.642 nan 8.180 nan 0.000 0.489 358 R N 1.794 122.368 120.500 0.124 0.000 2.349 358 R HA 0.422 4.763 4.340 0.003 0.000 0.299 358 R C -1.661 174.558 176.300 -0.136 0.000 1.027 358 R CA 0.019 56.168 56.100 0.081 0.000 0.958 358 R CB 0.536 30.945 30.300 0.182 0.000 1.047 358 R HN 0.344 nan 8.270 nan 0.000 0.468 359 Y N 1.527 121.856 120.300 0.048 0.000 2.457 359 Y HA 0.351 4.902 4.550 0.002 0.000 0.343 359 Y C -0.308 175.424 175.900 -0.279 0.000 0.994 359 Y CA -0.892 57.224 58.100 0.026 0.000 1.031 359 Y CB 2.056 40.521 38.460 0.009 0.000 1.246 359 Y HN 0.357 nan 8.280 nan 0.000 0.449 360 K N 2.772 123.073 120.400 -0.165 0.000 2.240 360 K HA 0.692 5.014 4.320 0.003 0.000 0.271 360 K C -1.706 174.897 176.600 0.004 0.000 1.018 360 K CA -0.463 55.661 56.287 -0.272 0.000 0.874 360 K CB 0.867 33.115 32.500 -0.421 0.000 1.098 360 K HN 0.536 nan 8.250 nan 0.000 0.458 361 V N 3.204 123.112 119.914 -0.009 0.000 2.409 361 V HA 0.298 4.420 4.120 0.003 0.000 0.291 361 V C -0.673 175.456 176.094 0.058 0.000 1.020 361 V CA -0.735 61.599 62.300 0.058 0.000 0.848 361 V CB 1.760 33.613 31.823 0.051 0.000 0.990 361 V HN 0.769 nan 8.190 nan 0.000 0.430 362 S N 3.572 119.321 115.700 0.081 0.000 2.478 362 S HA 0.687 5.158 4.470 0.003 0.000 0.312 362 S C -0.642 174.009 174.600 0.086 0.000 1.094 362 S CA -0.511 57.729 58.200 0.066 0.000 1.081 362 S CB 1.812 65.038 63.200 0.042 0.000 1.007 362 S HN 0.643 nan 8.310 nan 0.000 0.475 363 V N 3.575 123.542 119.914 0.088 0.000 2.588 363 V HA 0.817 4.939 4.120 0.003 0.000 0.304 363 V C -0.417 175.700 176.094 0.039 0.000 1.042 363 V CA -0.233 62.117 62.300 0.084 0.000 0.877 363 V CB 1.986 33.898 31.823 0.148 0.000 0.996 363 V HN 0.886 nan 8.190 nan 0.000 0.425 364 T N 7.240 121.786 114.554 -0.014 0.000 2.807 364 T HA 0.655 5.006 4.350 0.003 0.000 0.279 364 T C -0.527 174.114 174.700 -0.099 0.000 0.993 364 T CA -0.504 61.564 62.100 -0.052 0.000 0.970 364 T CB 0.881 69.713 68.868 -0.060 0.000 0.950 364 T HN 0.653 nan 8.240 nan 0.000 0.441 365 L N 3.754 124.917 121.223 -0.099 0.000 2.439 365 L HA 0.721 5.062 4.340 0.003 0.000 0.259 365 L C 0.611 177.385 176.870 -0.160 0.000 1.129 365 L CA -0.844 53.896 54.840 -0.166 0.000 0.803 365 L CB 1.547 43.540 42.059 -0.110 0.000 1.161 365 L HN 0.888 nan 8.230 nan 0.000 0.462 366 S N -0.436 115.144 115.700 -0.201 0.000 2.595 366 S HA 0.990 5.461 4.470 0.003 0.000 0.281 366 S C -0.485 174.024 174.600 -0.152 0.000 1.117 366 S CA -0.173 57.938 58.200 -0.148 0.000 0.873 366 S CB 2.356 65.480 63.200 -0.126 0.000 1.108 366 S HN 1.138 nan 8.310 nan 0.000 0.477 367 G N -0.349 108.385 108.800 -0.109 0.000 2.341 367 G HA2 0.492 4.454 3.960 0.003 0.000 0.293 367 G HA3 0.492 4.454 3.960 0.003 0.000 0.293 367 G C -0.469 174.389 174.900 -0.070 0.000 1.298 367 G CA 0.010 45.050 45.100 -0.100 0.000 0.868 367 G HN 1.290 nan 8.290 nan 0.000 0.540 368 K N -1.469 118.896 120.400 -0.058 0.000 2.402 368 K HA 0.843 5.165 4.320 0.003 0.000 0.204 368 K C 0.505 177.083 176.600 -0.036 0.000 1.056 368 K CA 2.227 58.491 56.287 -0.038 0.000 1.069 368 K CB 0.387 32.874 32.500 -0.022 0.000 0.888 368 K HN 2.123 nan 8.250 nan 0.000 0.546 369 E N -1.096 119.073 120.200 -0.052 0.000 2.390 369 E HA 0.620 4.972 4.350 0.003 0.000 0.280 369 E C -0.980 175.582 176.600 -0.063 0.000 0.992 369 E CA -0.313 56.062 56.400 -0.042 0.000 0.790 369 E CB 0.411 30.097 29.700 -0.023 0.000 1.248 369 E HN 0.781 nan 8.360 nan 0.000 0.447 370 K N 0.492 120.869 120.400 -0.038 0.000 2.267 370 K HA 0.734 5.055 4.320 0.003 0.000 0.282 370 K C -0.221 176.366 176.600 -0.021 0.000 1.078 370 K CA -0.006 56.261 56.287 -0.033 0.000 0.903 370 K CB 0.965 nan 32.500 nan 0.000 1.111 370 K HN 1.372 nan 8.250 nan 0.000 0.475 371 V N 2.608 122.492 119.914 -0.050 0.000 2.630 371 V HA 0.424 4.545 4.120 0.003 0.000 0.305 371 V C -0.813 175.316 176.094 0.058 0.000 1.046 371 V CA -1.099 61.199 62.300 -0.002 0.000 0.934 371 V CB 1.893 33.682 31.823 -0.058 0.000 1.003 371 V HN 0.940 nan 8.190 nan 0.000 0.451 372 N N 5.441 124.204 118.700 0.106 0.000 2.767 372 N HA 0.472 5.214 4.740 0.003 0.000 0.238 372 N C 0.078 175.690 175.510 0.170 0.000 1.083 372 N CA 0.288 53.411 53.050 0.123 0.000 0.964 372 N CB 1.345 39.889 38.487 0.095 0.000 1.252 372 N HN 0.911 nan 8.380 nan 0.000 0.512 373 G N 0.415 109.339 108.800 0.207 0.000 3.039 373 G HA2 0.589 4.551 3.960 0.003 0.000 0.202 373 G HA3 0.589 4.551 3.960 0.003 0.000 0.202 373 G C -1.648 173.419 174.900 0.279 0.000 1.151 373 G CA -0.478 44.768 45.100 0.243 0.000 0.836 373 G HN 0.397 nan 8.290 nan 0.000 0.598 374 Y N -1.532 118.878 120.300 0.184 0.000 2.609 374 Y HA 0.770 5.321 4.550 0.003 0.000 0.336 374 Y C -1.393 174.592 175.900 0.140 0.000 1.129 374 Y CA -1.717 56.449 58.100 0.109 0.000 1.040 374 Y CB 1.276 39.742 38.460 0.011 0.000 1.310 374 Y HN 0.394 nan 8.280 nan 0.000 0.460 375 I N 2.650 123.406 120.570 0.309 0.000 2.377 375 I HA 0.565 4.736 4.170 0.003 0.000 0.293 375 I C -0.054 176.165 176.117 0.169 0.000 0.987 375 I CA -0.816 60.597 61.300 0.188 0.000 1.185 375 I CB 1.322 39.502 38.000 0.300 0.000 1.341 375 I HN 0.699 nan 8.210 nan 0.000 0.455 376 R N 5.390 125.889 120.500 -0.002 0.000 2.803 376 R HA 0.818 5.159 4.340 0.003 0.000 0.276 376 R C -0.551 175.757 176.300 0.013 0.000 0.978 376 R CA -0.701 55.424 56.100 0.042 0.000 0.939 376 R CB 2.768 33.081 30.300 0.022 0.000 1.179 376 R HN 0.609 nan 8.270 nan 0.000 0.472 377 I N 0.358 120.994 120.570 0.110 0.000 2.686 377 I HA 0.723 4.894 4.170 0.003 0.000 0.295 377 I C -0.522 175.688 176.117 0.155 0.000 1.114 377 I CA -0.928 60.455 61.300 0.139 0.000 1.038 377 I CB 2.449 40.556 38.000 0.178 0.000 1.238 377 I HN 0.818 nan 8.210 nan 0.000 0.420 378 A N 6.325 129.224 122.820 0.131 0.000 2.374 378 A HA 0.842 5.164 4.320 0.003 0.000 0.317 378 A C -1.412 176.218 177.584 0.076 0.000 1.094 378 A CA -0.535 51.568 52.037 0.109 0.000 0.765 378 A CB 1.471 20.539 19.000 0.113 0.000 1.268 378 A HN 0.499 nan 8.150 nan 0.000 0.438 379 L N 1.617 122.807 121.223 -0.056 0.000 2.307 379 L HA 0.448 4.790 4.340 0.003 0.000 0.284 379 L C -1.293 175.436 176.870 -0.236 0.000 1.023 379 L CA -0.049 54.712 54.840 -0.131 0.000 0.810 379 L CB 0.664 42.572 42.059 -0.252 0.000 1.231 379 L HN 0.748 nan 8.230 nan 0.000 0.423 380 Y N 1.275 121.478 120.300 -0.163 0.000 2.331 380 Y HA 0.636 5.188 4.550 0.003 0.000 0.334 380 Y C 0.704 176.540 175.900 -0.108 0.000 0.960 380 Y CA -0.418 57.617 58.100 -0.110 0.000 1.130 380 Y CB 2.320 40.705 38.460 -0.125 0.000 1.164 380 Y HN 0.690 nan 8.280 nan 0.000 0.458 381 G N 0.066 108.892 108.800 0.043 0.000 3.251 381 G HA2 0.358 4.320 3.960 0.003 0.000 0.248 381 G HA3 0.358 4.320 3.960 0.003 0.000 0.248 381 G C 0.240 175.160 174.900 0.033 0.000 1.320 381 G CA -0.303 44.803 45.100 0.011 0.000 0.982 381 G HN 0.525 nan 8.290 nan 0.000 0.575 382 S N -0.743 114.969 115.700 0.020 0.000 2.470 382 S HA 0.030 4.502 4.470 0.003 0.000 0.222 382 S C 1.539 176.148 174.600 0.016 0.000 1.024 382 S CA 0.576 58.790 58.200 0.023 0.000 0.931 382 S CB -0.027 63.186 63.200 0.022 0.000 0.791 382 S HN 0.392 nan 8.310 nan 0.000 0.513 383 N N 1.866 120.575 118.700 0.017 0.000 2.182 383 N HA 0.284 5.026 4.740 0.003 0.000 0.186 383 N C 1.007 176.500 175.510 -0.029 0.000 1.036 383 N CA 1.559 54.610 53.050 0.001 0.000 0.850 383 N CB -0.291 38.206 38.487 0.017 0.000 1.010 383 N HN 0.783 nan 8.380 nan 0.000 0.432 384 E N 0.406 120.603 120.200 -0.005 0.000 2.221 384 E HA 0.421 4.773 4.350 0.003 0.000 0.242 384 E C -1.585 175.010 176.600 -0.008 0.000 1.218 384 E CA -0.719 55.635 56.400 -0.076 0.000 0.912 384 E CB 0.795 30.316 29.700 -0.298 0.000 1.771 384 E HN 0.357 nan 8.360 nan 0.000 0.490 385 N N -0.017 118.629 118.700 -0.091 0.000 2.229 385 N HA 0.501 5.243 4.740 0.003 0.000 0.298 385 N C -0.031 175.468 175.510 -0.019 0.000 1.114 385 N CA 0.140 53.078 53.050 -0.187 0.000 0.776 385 N CB 2.237 40.293 38.487 -0.719 0.000 1.501 385 N HN 0.858 nan 8.380 nan 0.000 0.474 386 S N 0.284 115.998 115.700 0.023 0.000 2.617 386 S HA 0.170 4.642 4.470 0.003 0.000 0.259 386 S C 0.449 175.020 174.600 -0.048 0.000 1.301 386 S CA -0.471 57.828 58.200 0.165 0.000 0.984 386 S CB 0.679 63.951 63.200 0.121 0.000 0.954 386 S HN 0.775 nan 8.310 nan 0.000 0.572 387 K N 0.283 120.633 120.400 -0.083 0.000 2.140 387 K HA 0.239 4.561 4.320 0.003 0.000 0.237 387 K C -0.342 176.045 176.600 -0.355 0.000 1.045 387 K CA -0.747 55.395 56.287 -0.241 0.000 0.896 387 K CB 0.127 32.453 32.500 -0.290 0.000 1.122 387 K HN 0.692 nan 8.250 nan 0.000 0.503 388 Q N 0.365 119.987 119.800 -0.296 0.000 2.327 388 Q HA 0.174 4.515 4.340 0.003 0.000 0.254 388 Q C -1.255 174.532 176.000 -0.355 0.000 0.952 388 Q CA -0.155 55.529 55.803 -0.198 0.000 0.884 388 Q CB 0.602 29.285 28.738 -0.091 0.000 1.224 388 Q HN 0.424 nan 8.270 nan 0.000 0.422 389 Y N -0.008 120.299 120.300 0.013 0.000 2.446 389 Y HA 0.217 4.768 4.550 0.003 0.000 0.345 389 Y C 0.046 175.972 175.900 0.043 0.000 0.984 389 Y CA -0.966 57.147 58.100 0.023 0.000 1.058 389 Y CB 1.620 40.090 38.460 0.017 0.000 1.220 389 Y HN 0.575 nan 8.280 nan 0.000 0.455 390 E N 2.286 122.597 120.200 0.186 0.000 2.354 390 E HA 0.259 4.611 4.350 0.003 0.000 0.269 390 E C -0.255 176.434 176.600 0.149 0.000 1.036 390 E CA 0.344 56.828 56.400 0.140 0.000 0.876 390 E CB 0.642 30.364 29.700 0.038 0.000 1.009 390 E HN 0.787 nan 8.360 nan 0.000 0.416 391 I N 3.238 123.909 120.570 0.168 0.000 4.197 391 I HA 0.201 4.373 4.170 0.003 0.000 0.307 391 I C -0.302 175.961 176.117 0.243 0.000 1.236 391 I CA -0.096 61.313 61.300 0.182 0.000 1.321 391 I CB 0.730 38.849 38.000 0.198 0.000 1.309 391 I HN 0.415 nan 8.210 nan 0.000 0.450 392 F N 1.414 121.379 119.950 0.025 0.000 2.631 392 F HA 0.661 5.190 4.527 0.003 0.000 0.308 392 F C -0.631 175.170 175.800 0.003 0.000 1.097 392 F CA -0.543 57.423 58.000 -0.056 0.000 0.952 392 F CB 1.242 40.046 39.000 -0.326 0.000 1.307 392 F HN -0.356 nan 8.300 nan 0.000 0.450 393 K N 2.349 122.220 120.400 -0.882 0.000 2.482 393 K HA 0.879 5.201 4.320 0.003 0.000 0.251 393 K C -0.209 175.942 176.600 -0.748 0.000 0.936 393 K CA -0.276 55.700 56.287 -0.519 0.000 0.791 393 K CB 1.057 33.358 32.500 -0.331 0.000 1.213 393 K HN 2.018 nan 8.250 nan 0.000 0.428 394 G N -0.166 108.481 108.800 -0.254 0.000 2.204 394 G HA2 0.172 4.133 3.960 0.003 0.000 0.153 394 G HA3 0.172 4.133 3.960 0.003 0.000 0.153 394 G C 0.008 174.992 174.900 0.140 0.000 1.295 394 G CA 0.122 45.175 45.100 -0.078 0.000 1.257 394 G HN 1.552 nan 8.290 nan 0.000 0.495 395 S N 0.453 116.305 115.700 0.252 0.000 2.488 395 S HA 0.544 5.015 4.470 0.003 0.000 0.278 395 S C 0.270 175.035 174.600 0.274 0.000 1.259 395 S CA -0.248 58.090 58.200 0.230 0.000 1.061 395 S CB -0.390 62.923 63.200 0.189 0.000 0.910 395 S HN 0.681 nan 8.310 nan 0.000 0.491 396 L N 4.527 125.841 121.223 0.152 0.000 2.387 396 L HA 0.466 4.807 4.340 0.003 0.000 0.259 396 L C 0.518 177.398 176.870 0.016 0.000 1.050 396 L CA -0.739 54.156 54.840 0.090 0.000 0.922 396 L CB 0.378 42.461 42.059 0.040 0.000 1.280 396 L HN 0.622 nan 8.230 nan 0.000 0.449 397 K N 2.608 123.031 120.400 0.038 0.000 2.144 397 K HA 0.697 5.019 4.320 0.003 0.000 0.270 397 K C -2.740 173.839 176.600 -0.034 0.000 1.005 397 K CA -1.614 54.669 56.287 -0.006 0.000 0.932 397 K CB -0.099 32.403 32.500 0.003 0.000 1.021 397 K HN 0.166 nan 8.250 nan 0.000 0.462 398 P HA 0.214 nan 4.420 nan 0.000 0.272 398 P C -0.606 176.654 177.300 -0.067 0.000 1.223 398 P CA 0.399 63.454 63.100 -0.076 0.000 0.784 398 P CB 0.585 32.240 31.700 -0.075 0.000 0.923 399 D N -2.055 118.299 120.400 -0.076 0.000 2.653 399 D HA -0.181 4.461 4.640 0.003 0.000 0.184 399 D C 0.244 176.486 176.300 -0.096 0.000 0.993 399 D CA 1.846 55.799 54.000 -0.077 0.000 1.027 399 D CB -2.050 38.711 40.800 -0.065 0.000 1.089 399 D HN 0.553 nan 8.370 nan 0.000 0.447 400 A N 0.315 123.075 122.820 -0.099 0.000 2.488 400 A HA 0.510 4.832 4.320 0.003 0.000 0.249 400 A C 0.594 178.038 177.584 -0.234 0.000 1.083 400 A CA 0.396 52.326 52.037 -0.179 0.000 0.768 400 A CB 0.543 19.476 19.000 -0.112 0.000 1.017 400 A HN 0.074 nan 8.150 nan 0.000 0.496 401 S N 2.255 117.735 115.700 -0.367 0.000 2.462 401 S HA 0.524 4.996 4.470 0.003 0.000 0.294 401 S C -0.544 173.712 174.600 -0.573 0.000 1.144 401 S CA -0.453 57.561 58.200 -0.309 0.000 1.088 401 S CB 0.398 63.481 63.200 -0.195 0.000 1.009 401 S HN 0.707 nan 8.310 nan 0.000 0.484 402 H N 1.595 120.591 119.070 -0.124 0.000 2.689 402 H HA 0.385 4.943 4.556 0.003 0.000 0.346 402 H C -0.609 174.699 175.328 -0.034 0.000 1.037 402 H CA -0.441 55.528 56.048 -0.132 0.000 1.234 402 H CB 1.772 31.426 29.762 -0.179 0.000 1.572 402 H HN 0.451 nan 8.280 nan 0.000 0.524 403 T N 1.907 116.500 114.554 0.065 0.000 2.888 403 T HA 0.441 4.792 4.350 0.003 0.000 0.284 403 T C -0.260 174.469 174.700 0.048 0.000 1.017 403 T CA -0.468 61.653 62.100 0.036 0.000 1.022 403 T CB 1.480 70.338 68.868 -0.017 0.000 1.013 403 T HN 0.642 nan 8.240 nan 0.000 0.465 404 C N 2.037 121.342 119.300 0.008 0.000 3.181 404 C HA 0.745 5.207 4.460 0.003 0.000 0.362 404 C C -0.702 174.227 174.990 -0.103 0.000 1.125 404 C CA -0.565 58.439 59.018 -0.022 0.000 1.265 404 C CB 0.033 27.798 27.740 0.042 0.000 1.632 404 C HN 1.152 nan 8.230 nan 0.000 0.525 405 A N 4.778 127.491 122.820 -0.178 0.000 2.306 405 A HA 0.871 5.192 4.320 0.003 0.000 0.314 405 A C -0.469 177.004 177.584 -0.185 0.000 1.164 405 A CA -0.410 51.468 52.037 -0.265 0.000 0.822 405 A CB 0.414 19.151 19.000 -0.437 0.000 1.130 405 A HN 1.305 nan 8.150 nan 0.000 0.496 406 I N -1.397 119.070 120.570 -0.172 0.000 2.785 406 I HA 0.584 4.756 4.170 0.003 0.000 0.302 406 I C -1.443 174.613 176.117 -0.101 0.000 1.069 406 I CA -0.965 60.222 61.300 -0.189 0.000 1.045 406 I CB 2.553 40.285 38.000 -0.447 0.000 1.236 406 I HN 0.314 nan 8.210 nan 0.000 0.429 407 D N 4.833 125.203 120.400 -0.051 0.000 2.473 407 D HA 0.350 4.992 4.640 0.003 0.000 0.226 407 D C -0.341 176.035 176.300 0.128 0.000 1.089 407 D CA -0.123 53.930 54.000 0.089 0.000 0.883 407 D CB 2.147 43.036 40.800 0.149 0.000 1.029 407 D HN 0.255 nan 8.370 nan 0.000 0.517 408 V N 2.153 122.163 119.914 0.159 0.000 2.546 408 V HA 0.036 4.157 4.120 0.003 0.000 0.284 408 V C 1.042 177.287 176.094 0.250 0.000 1.050 408 V CA -0.356 62.035 62.300 0.151 0.000 0.981 408 V CB 1.704 33.510 31.823 -0.029 0.000 0.990 408 V HN 0.320 nan 8.190 nan 0.000 0.474 409 D N 2.462 123.018 120.400 0.259 0.000 2.347 409 D HA 0.116 4.758 4.640 0.003 0.000 0.213 409 D C -0.003 176.602 176.300 0.507 0.000 0.985 409 D CA 0.906 55.129 54.000 0.373 0.000 0.879 409 D CB 0.070 41.076 40.800 0.344 0.000 0.919 409 D HN 0.528 nan 8.370 nan 0.000 0.526 410 F N -1.703 118.372 119.950 0.209 0.000 2.613 410 F HA 0.468 4.997 4.527 0.002 0.000 0.314 410 F C -0.408 175.015 175.800 -0.629 0.000 1.075 410 F CA -1.590 56.319 58.000 -0.152 0.000 0.945 410 F CB 0.690 39.623 39.000 -0.111 0.000 1.310 410 F HN -0.439 nan 8.300 nan 0.000 0.467 411 N N 1.817 119.833 118.700 -1.139 0.000 2.415 411 N HA 0.136 4.878 4.740 0.003 0.000 0.250 411 N C 1.036 176.333 175.510 -0.355 0.000 1.127 411 N CA 0.081 52.449 53.050 -1.137 0.000 0.945 411 N CB 1.514 39.294 38.487 -1.178 0.000 1.196 411 N HN 0.798 nan 8.380 nan 0.000 0.499 412 V N 2.025 121.753 119.914 -0.310 0.000 2.809 412 V HA 0.198 4.320 4.120 0.003 0.000 0.256 412 V C 1.313 177.382 176.094 -0.043 0.000 1.080 412 V CA 0.951 63.194 62.300 -0.095 0.000 1.102 412 V CB -1.424 30.262 31.823 -0.228 0.000 0.705 412 V HN 0.728 nan 8.190 nan 0.000 0.475 413 G N 0.533 109.298 108.800 -0.057 0.000 2.598 413 G HA2 -0.353 3.608 3.960 0.003 0.000 0.244 413 G HA3 -0.353 3.608 3.960 0.003 0.000 0.244 413 G C -0.083 174.811 174.900 -0.009 0.000 1.302 413 G CA 0.264 45.359 45.100 -0.008 0.000 0.903 413 G HN 0.898 nan 8.290 nan 0.000 0.575 414 K N 0.339 120.740 120.400 0.003 0.000 2.430 414 K HA 0.221 4.543 4.320 0.003 0.000 0.280 414 K C 0.597 177.080 176.600 -0.195 0.000 1.063 414 K CA -0.095 56.150 56.287 -0.070 0.000 1.071 414 K CB -0.278 32.248 32.500 0.042 0.000 0.899 414 K HN 0.371 nan 8.250 nan 0.000 0.473 415 I N 6.416 126.686 120.570 -0.500 0.000 2.389 415 I HA -0.092 4.080 4.170 0.003 0.000 0.295 415 I C 1.469 177.552 176.117 -0.057 0.000 1.117 415 I CA -0.257 60.860 61.300 -0.305 0.000 1.317 415 I CB 0.914 38.706 38.000 -0.346 0.000 1.431 415 I HN 0.684 nan 8.210 nan 0.000 0.521 416 Q N 5.360 125.162 119.800 0.004 0.000 2.049 416 Q HA -0.034 4.307 4.340 0.003 0.000 0.198 416 Q C 0.935 177.001 176.000 0.110 0.000 0.971 416 Q CA 1.291 57.150 55.803 0.093 0.000 0.833 416 Q CB -0.288 28.491 28.738 0.068 0.000 0.896 416 Q HN 0.727 nan 8.270 nan 0.000 0.434 417 K N -0.064 120.252 120.400 -0.140 0.000 2.548 417 K HA 0.657 4.979 4.320 0.003 0.000 0.282 417 K C -0.773 175.432 176.600 -0.659 0.000 1.006 417 K CA -0.243 55.764 56.287 -0.467 0.000 0.892 417 K CB 1.457 33.790 32.500 -0.279 0.000 1.499 417 K HN 0.079 nan 8.250 nan 0.000 0.433 418 V N -2.258 117.170 119.914 -0.810 0.000 3.126 418 V HA 0.857 4.978 4.120 0.003 0.000 0.314 418 V C -0.598 175.347 176.094 -0.248 0.000 1.138 418 V CA -1.164 60.886 62.300 -0.418 0.000 1.034 418 V CB 1.833 33.392 31.823 -0.440 0.000 1.075 418 V HN 0.815 nan 8.190 nan 0.000 0.442 419 K N 1.531 121.911 120.400 -0.033 0.000 2.482 419 K HA 0.561 4.883 4.320 0.003 0.000 0.251 419 K C -1.774 174.900 176.600 0.124 0.000 0.936 419 K CA -0.304 55.986 56.287 0.005 0.000 0.791 419 K CB 2.676 35.186 32.500 0.017 0.000 1.213 419 K HN 0.761 nan 8.250 nan 0.000 0.428 420 F N 4.123 124.069 119.950 -0.006 0.000 2.422 420 F HA 0.685 5.214 4.527 0.003 0.000 0.333 420 F C -1.362 174.483 175.800 0.076 0.000 1.095 420 F CA -0.836 57.193 58.000 0.048 0.000 1.038 420 F CB 0.897 39.926 39.000 0.048 0.000 1.156 420 F HN 0.450 nan 8.300 nan 0.000 0.483 421 L N 7.289 127.971 121.223 -0.901 0.000 2.482 421 L HA 0.505 4.847 4.340 0.003 0.000 0.263 421 L C -1.998 174.421 176.870 -0.752 0.000 0.957 421 L CA -0.383 54.050 54.840 -0.678 0.000 0.836 421 L CB 1.719 43.601 42.059 -0.294 0.000 1.324 421 L HN 0.885 nan 8.230 nan 0.000 0.406 422 W N 4.079 124.972 121.300 -0.679 0.000 3.033 422 W HA 0.679 5.340 4.660 0.003 0.000 0.336 422 W C -2.043 174.239 176.519 -0.395 0.000 1.173 422 W CA -0.878 56.172 57.345 -0.492 0.000 1.185 422 W CB 1.297 30.599 29.460 -0.263 0.000 1.425 422 W HN 0.769 nan 8.180 nan 0.000 0.536 423 N N 0.233 118.541 118.700 -0.654 0.000 2.484 423 N HA 0.642 5.384 4.740 0.003 0.000 0.269 423 N C -1.018 174.208 175.510 -0.474 0.000 1.237 423 N CA -0.819 51.744 53.050 -0.811 0.000 0.838 423 N CB 1.741 39.826 38.487 -0.670 0.000 1.593 423 N HN 0.757 nan 8.380 nan 0.000 0.485 432 P HA 0.526 nan 4.420 nan 0.000 0.317 432 P C -0.834 176.605 177.300 0.232 0.000 1.301 432 P CA -0.527 62.666 63.100 0.155 0.000 0.799 432 P CB 1.323 33.076 31.700 0.089 0.000 1.344 433 K N -0.439 120.042 120.400 0.136 0.000 2.143 433 K HA 0.589 4.910 4.320 0.003 0.000 0.272 433 K C -0.924 175.681 176.600 0.009 0.000 1.001 433 K CA -0.524 55.848 56.287 0.143 0.000 0.915 433 K CB 0.449 33.001 32.500 0.086 0.000 1.047 433 K HN 0.349 nan 8.250 nan 0.000 0.458 434 L N 1.698 122.922 121.223 0.002 0.000 2.472 434 L HA 0.709 5.051 4.340 0.003 0.000 0.260 434 L C -0.928 175.900 176.870 -0.070 0.000 0.963 434 L CA -0.033 54.631 54.840 -0.293 0.000 0.829 434 L CB 2.223 43.635 42.059 -1.079 0.000 1.348 434 L HN 0.715 nan 8.230 nan 0.000 0.408 435 G N 1.746 110.430 108.800 -0.193 0.000 2.749 435 G HA2 0.831 4.792 3.960 0.003 0.000 0.300 435 G HA3 0.831 4.792 3.960 0.003 0.000 0.300 435 G C -2.022 172.400 174.900 -0.796 0.000 1.352 435 G CA -0.256 44.654 45.100 -0.317 0.000 0.789 435 G HN 0.924 nan 8.290 nan 0.000 0.509 436 A N -0.502 121.771 122.820 -0.912 0.000 2.330 436 A HA 0.665 4.986 4.320 0.003 0.000 0.313 436 A C 0.926 178.331 177.584 -0.298 0.000 1.124 436 A CA 0.396 52.017 52.037 -0.692 0.000 0.774 436 A CB 1.649 20.142 19.000 -0.846 0.000 1.198 436 A HN 1.663 nan 8.150 nan 0.000 0.465 437 S N 1.725 117.313 115.700 -0.187 0.000 2.421 437 S HA 0.118 4.589 4.470 0.003 0.000 0.224 437 S C 0.644 175.223 174.600 -0.034 0.000 1.035 437 S CA 0.732 58.879 58.200 -0.088 0.000 0.953 437 S CB -0.054 63.103 63.200 -0.071 0.000 0.810 437 S HN 0.788 nan 8.310 nan 0.000 0.497 438 Q N -0.314 119.466 119.800 -0.032 0.000 2.315 438 Q HA 0.674 5.016 4.340 0.003 0.000 0.273 438 Q C -2.083 173.948 176.000 0.052 0.000 1.053 438 Q CA -0.577 55.241 55.803 0.025 0.000 0.817 438 Q CB 1.946 30.693 28.738 0.016 0.000 1.326 438 Q HN 0.468 nan 8.270 nan 0.000 0.423 439 I N 2.602 123.253 120.570 0.134 0.000 2.447 439 I HA 0.373 4.544 4.170 0.003 0.000 0.287 439 I C -0.827 175.443 176.117 0.254 0.000 1.023 439 I CA -0.511 60.900 61.300 0.185 0.000 1.083 439 I CB 2.361 40.481 38.000 0.200 0.000 1.245 439 I HN 0.531 nan 8.210 nan 0.000 0.434 440 T N 5.661 120.325 114.554 0.183 0.000 2.771 440 T HA 0.549 4.901 4.350 0.003 0.000 0.281 440 T C -0.295 174.536 174.700 0.218 0.000 0.982 440 T CA -0.546 61.657 62.100 0.172 0.000 0.978 440 T CB 1.691 70.616 68.868 0.095 0.000 0.930 440 T HN 0.172 nan 8.240 nan 0.000 0.447 441 V N 3.568 123.663 119.914 0.301 0.000 2.487 441 V HA 0.494 4.616 4.120 0.003 0.000 0.298 441 V C -0.230 176.098 176.094 0.390 0.000 1.028 441 V CA -0.902 61.604 62.300 0.343 0.000 0.860 441 V CB 1.684 33.740 31.823 0.389 0.000 0.991 441 V HN 0.845 nan 8.190 nan 0.000 0.427 442 Q N 2.301 122.337 119.800 0.393 0.000 2.333 442 Q HA 0.466 4.808 4.340 0.003 0.000 0.265 442 Q C -0.235 176.100 176.000 0.559 0.000 0.989 442 Q CA -0.248 55.801 55.803 0.409 0.000 0.842 442 Q CB 1.745 30.725 28.738 0.402 0.000 1.262 442 Q HN 0.841 nan 8.270 nan 0.000 0.451 443 S N 2.604 118.566 115.700 0.437 0.000 2.481 443 S HA 0.212 4.683 4.470 0.003 0.000 0.276 443 S C 1.232 175.883 174.600 0.086 0.000 1.247 443 S CA 0.243 58.624 58.200 0.303 0.000 1.053 443 S CB 0.698 64.109 63.200 0.352 0.000 0.925 443 S HN 0.856 nan 8.310 nan 0.000 0.491 444 G N 3.715 112.554 108.800 0.065 0.000 2.442 444 G HA2 -0.216 3.746 3.960 0.003 0.000 0.219 444 G HA3 -0.216 3.746 3.960 0.003 0.000 0.219 444 G C 1.156 176.051 174.900 -0.008 0.000 1.141 444 G CA 1.036 46.101 45.100 -0.058 0.000 0.763 444 G HN 0.824 nan 8.290 nan 0.000 0.554 445 E N 1.038 121.274 120.200 0.059 0.000 2.006 445 E HA -0.143 4.209 4.350 0.003 0.000 0.192 445 E C 1.771 178.381 176.600 0.016 0.000 0.993 445 E CA 1.530 57.964 56.400 0.057 0.000 0.808 445 E CB -0.018 29.776 29.700 0.157 0.000 0.764 445 E HN 0.488 nan 8.360 nan 0.000 0.449 446 D N -1.971 118.451 120.400 0.037 0.000 2.369 446 D HA 0.133 4.774 4.640 0.003 0.000 0.211 446 D C 1.194 177.487 176.300 -0.013 0.000 1.077 446 D CA 0.684 54.697 54.000 0.022 0.000 0.842 446 D CB 0.645 41.477 40.800 0.053 0.000 0.947 446 D HN 0.431 nan 8.370 nan 0.000 0.509 447 G N 0.090 108.862 108.800 -0.046 0.000 2.234 447 G HA2 -0.308 3.653 3.960 0.003 0.000 0.260 447 G HA3 -0.308 3.653 3.960 0.003 0.000 0.260 447 G C 0.548 175.413 174.900 -0.058 0.000 0.987 447 G CA 0.477 45.526 45.100 -0.084 0.000 0.625 447 G HN 0.462 nan 8.290 nan 0.000 0.532 448 T N 0.880 115.401 114.554 -0.055 0.000 2.933 448 T HA 0.375 4.727 4.350 0.003 0.000 0.306 448 T C 0.182 174.709 174.700 -0.287 0.000 1.045 448 T CA 0.934 62.918 62.100 -0.194 0.000 1.143 448 T CB 1.540 70.277 68.868 -0.219 0.000 1.003 448 T HN 0.472 nan 8.240 nan 0.000 0.540 449 E N 1.672 121.634 120.200 -0.396 0.000 2.176 449 E HA 0.383 4.735 4.350 0.003 0.000 0.267 449 E C -1.438 174.894 176.600 -0.447 0.000 0.893 449 E CA -0.694 55.547 56.400 -0.266 0.000 0.761 449 E CB 0.791 30.426 29.700 -0.110 0.000 1.133 449 E HN 0.605 nan 8.360 nan 0.000 0.409 450 Y N 2.841 123.139 120.300 -0.003 0.000 2.328 450 Y HA 0.381 4.932 4.550 0.003 0.000 0.337 450 Y C -0.003 175.664 175.900 -0.389 0.000 0.966 450 Y CA -1.136 56.846 58.100 -0.197 0.000 1.136 450 Y CB 1.295 39.714 38.460 -0.068 0.000 1.170 450 Y HN 0.383 nan 8.280 nan 0.000 0.470 451 N N 3.972 122.415 118.700 -0.429 0.000 2.430 451 N HA 0.501 5.243 4.740 0.003 0.000 0.292 451 N C -1.373 173.743 175.510 -0.657 0.000 1.051 451 N CA -0.437 52.393 53.050 -0.367 0.000 0.917 451 N CB 1.548 39.936 38.487 -0.165 0.000 1.164 451 N HN 0.446 nan 8.380 nan 0.000 0.484 452 F N -0.129 119.870 119.950 0.082 0.000 2.599 452 F HA 0.548 5.077 4.527 0.003 0.000 0.311 452 F C -0.133 175.692 175.800 0.041 0.000 1.076 452 F CA -0.790 57.249 58.000 0.064 0.000 0.937 452 F CB 1.759 40.782 39.000 0.039 0.000 1.282 452 F HN 0.209 nan 8.300 nan 0.000 0.460 453 c N 0.856 119.608 118.600 0.253 0.000 3.090 453 c HA 0.879 5.450 4.570 0.003 0.000 0.305 453 c C -0.649 173.541 174.090 0.166 0.000 1.292 453 c CA -0.920 55.503 56.329 0.157 0.000 1.482 453 c CB 1.847 44.435 42.510 0.130 0.000 1.897 453 c HN 0.835 nan 8.230 nan 0.000 0.469 454 S N -0.018 115.747 115.700 0.108 0.000 2.579 454 S HA 0.327 4.798 4.470 0.003 0.000 0.290 454 S C 0.003 174.636 174.600 0.056 0.000 1.123 454 S CA -0.325 57.949 58.200 0.123 0.000 0.894 454 S CB 1.236 64.487 63.200 0.086 0.000 1.095 454 S HN 0.733 nan 8.310 nan 0.000 0.450 455 S N 2.023 117.762 115.700 0.065 0.000 2.593 455 S HA 0.166 4.638 4.470 0.003 0.000 0.217 455 S C 0.267 174.879 174.600 0.021 0.000 0.966 455 S CA -0.052 58.166 58.200 0.029 0.000 0.914 455 S CB -0.117 63.101 63.200 0.030 0.000 0.776 455 S HN 0.670 nan 8.310 nan 0.000 0.523 456 D N 2.696 123.118 120.400 0.038 0.000 2.358 456 D HA 0.369 5.011 4.640 0.003 0.000 0.244 456 D C 0.255 176.564 176.300 0.015 0.000 1.163 456 D CA 0.506 54.530 54.000 0.039 0.000 0.945 456 D CB 1.321 42.163 40.800 0.071 0.000 1.152 456 D HN 0.249 nan 8.370 nan 0.000 0.451 457 T N -2.149 112.427 114.554 0.037 0.000 2.912 457 T HA 0.628 4.980 4.350 0.003 0.000 0.299 457 T C -0.172 174.599 174.700 0.118 0.000 1.052 457 T CA -0.904 61.224 62.100 0.047 0.000 0.996 457 T CB 1.243 70.116 68.868 0.008 0.000 1.070 457 T HN 0.213 nan 8.240 nan 0.000 0.465 458 V N -2.717 117.328 119.914 0.218 0.000 3.126 458 V HA 1.053 5.174 4.120 0.003 0.000 0.314 458 V C 0.055 176.393 176.094 0.406 0.000 1.138 458 V CA -1.031 61.428 62.300 0.264 0.000 1.034 458 V CB 0.859 32.832 31.823 0.249 0.000 1.075 458 V HN 1.329 nan 8.190 nan 0.000 0.442 459 E N 0.240 120.597 120.200 0.262 0.000 2.373 459 E HA 0.317 4.668 4.350 0.003 0.000 0.263 459 E C 0.328 176.923 176.600 -0.008 0.000 1.073 459 E CA -0.013 56.516 56.400 0.214 0.000 0.894 459 E CB 0.354 nan 29.700 nan 0.000 1.008 459 E HN 1.167 nan 8.360 nan 0.000 0.420 460 E N 1.016 120.936 120.200 -0.466 0.000 2.892 460 E HA -0.227 4.125 4.350 0.003 0.000 0.273 460 E C -0.164 176.075 176.600 -0.601 0.000 0.921 460 E CA 1.120 56.829 56.400 -1.152 0.000 0.968 460 E CB -0.025 29.058 29.700 -1.028 0.000 0.941 460 E HN 0.666 nan 8.360 nan 0.000 0.492 461 N N 0.836 119.174 118.700 -0.604 0.000 2.955 461 N HA -0.189 4.553 4.740 0.003 0.000 0.230 461 N C -0.746 174.642 175.510 -0.203 0.000 0.891 461 N CA 1.080 53.926 53.050 -0.340 0.000 1.002 461 N CB -1.065 37.264 38.487 -0.263 0.000 1.063 461 N HN 0.270 nan 8.380 nan 0.000 0.601 462 V N 2.504 122.325 119.914 -0.156 0.000 2.455 462 V HA 0.157 4.278 4.120 0.003 0.000 0.273 462 V C 1.172 177.256 176.094 -0.016 0.000 1.045 462 V CA -0.241 62.028 62.300 -0.052 0.000 0.976 462 V CB 1.081 32.908 31.823 0.007 0.000 0.993 462 V HN 0.106 nan 8.190 nan 0.000 0.475 463 L N 5.738 126.948 121.223 -0.021 0.000 2.536 463 L HA 0.168 4.509 4.340 0.003 0.000 0.282 463 L C 0.869 177.755 176.870 0.027 0.000 1.174 463 L CA 0.458 55.295 54.840 -0.005 0.000 0.989 463 L CB 0.007 42.056 42.059 -0.016 0.000 1.311 463 L HN 0.725 nan 8.230 nan 0.000 0.455 464 Q N 2.753 122.617 119.800 0.107 0.000 2.332 464 Q HA 0.185 4.526 4.340 0.003 0.000 0.263 464 Q C -0.368 175.633 176.000 0.001 0.000 0.979 464 Q CA -0.372 55.495 55.803 0.106 0.000 0.885 464 Q CB 1.042 29.923 28.738 0.238 0.000 1.218 464 Q HN 0.636 nan 8.270 nan 0.000 0.405 465 S N 4.035 119.657 115.700 -0.130 0.000 2.478 465 S HA 0.542 5.014 4.470 0.003 0.000 0.312 465 S C -0.673 173.540 174.600 -0.645 0.000 1.094 465 S CA -0.914 57.077 58.200 -0.348 0.000 1.081 465 S CB 1.082 64.046 63.200 -0.393 0.000 1.007 465 S HN 0.498 nan 8.310 nan 0.000 0.475 466 L N 2.818 123.715 121.223 -0.544 0.000 2.399 466 L HA 0.593 4.935 4.340 0.003 0.000 0.265 466 L C -0.761 175.758 176.870 -0.585 0.000 1.089 466 L CA -0.392 54.157 54.840 -0.484 0.000 0.802 466 L CB 0.390 42.386 42.059 -0.105 0.000 1.180 466 L HN 0.732 nan 8.230 nan 0.000 0.454 467 Y N 0.096 120.495 120.300 0.165 0.000 2.536 467 Y HA 0.532 5.083 4.550 0.003 0.000 0.347 467 Y C -2.255 173.852 175.900 0.345 0.000 1.000 467 Y CA -3.092 55.142 58.100 0.224 0.000 1.051 467 Y CB 0.637 39.162 38.460 0.109 0.000 1.259 467 Y HN 0.431 nan 8.280 nan 0.000 0.468 468 P HA 0.040 nan 4.420 nan 0.000 0.264 468 P C -0.683 176.682 177.300 0.108 0.000 1.183 468 P CA 0.084 63.306 63.100 0.204 0.000 0.763 468 P CB 0.281 32.088 31.700 0.178 0.000 0.807 469 c N 0.000 118.600 118.600 -0.001 0.000 2.653 469 c HA 0.000 4.572 4.570 0.003 0.000 0.325 469 c CA 0.000 56.335 56.329 0.010 0.000 1.963 469 c CB 0.000 42.534 42.510 0.040 0.000 2.134 469 c HN 0.000 nan 8.230 nan 0.000 0.568