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 1aov_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPKTTVRWC TISSAEEKKC NSLKDHMQQE RVTLSCVQKA TYLDCIKAIS DATA SEQUENCE NNEADAISLD GGQVFEAGLA PYKLKPIAAE VYERSGGSTT SYYAVAVVKK DATA SEQUENCE GTDFMIKDLR GKTSCHTGLG RSAGWNIPIG TLIHREDIEW EGIESGISEQ DATA SEQUENCE AVAKFFSASC VPGATIEQKL CRQCKGDAKT KCLRNGPYSG YSGAFQCLKD DATA SEQUENCE GKGDVAFVKH TTVQENAPEE KDEYELLCLD GSRQPVDSYK TCNWARVAAH DATA SEQUENCE AVVARDDSKI DDIWSFLGMQ AYSLGVDTTS DFHLFGPPGK KDPVLKDLLF DATA SEQUENCE KDSAIMLKRV PELMDSQLYL GFEYYSAIQS LRKDQLTVGP RENKIQWCAV DATA SEQUENCE GKDEKSKCDR WSVVSNGEVE CTILDDNKDC IVKITKGEAD AISLDGGFVY DATA SEQUENCE TAGVCGLVPV VGESYEDETQ CSKDEEQPAY YFAVAVVKKS SAITWNNLQG DATA SEQUENCE KKSCHTAVGR TAGWNIPMGL IHNKTGSCDF DDYFSEGCAP GSPPNSRLCK DATA SEQUENCE LCQGSGENLL EKCVASSHEK YYGYTGALRC LVEQGDVAFI KHSTVGENVS DATA SEQUENCE GSNKDDWAKG LTRDDFELLC TNGKRAKTMD YKTCHLAKVP THAVVARPEK DATA SEQUENCE ANKIRELLEG QEKLFGLHGT EKERFMMFQS QTKDLLFKAL TKCLVKLRQG DATA SEQUENCE ITYKEFLGDE YYASVASLNT CNPSDLLQVC TFLEDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 P HA 0.750 nan 4.420 nan 0.000 0.297 2 P C -2.662 174.659 177.300 0.036 0.000 1.331 2 P CA -0.646 62.476 63.100 0.036 0.000 0.803 2 P CB 1.350 33.068 31.700 0.028 0.000 0.929 3 P HA 0.502 nan 4.420 nan 0.000 0.346 3 P C -1.099 176.221 177.300 0.034 0.000 0.924 3 P CA -0.359 62.763 63.100 0.036 0.000 0.740 3 P CB 1.845 33.570 31.700 0.042 0.000 1.286 4 K N 0.273 120.692 120.400 0.031 0.000 3.017 4 K HA 0.213 4.534 4.320 0.002 0.000 0.178 4 K C -0.460 176.154 176.600 0.024 0.000 1.103 4 K CA 0.129 56.432 56.287 0.027 0.000 1.084 4 K CB -0.059 32.453 32.500 0.020 0.000 0.711 4 K HN 0.693 nan 8.250 nan 0.000 0.416 5 T N -0.774 113.797 114.554 0.029 0.000 2.899 5 T HA 0.430 4.781 4.350 0.002 0.000 0.284 5 T C 0.575 175.281 174.700 0.010 0.000 1.004 5 T CA -0.270 61.843 62.100 0.022 0.000 1.043 5 T CB 1.498 70.384 68.868 0.030 0.000 1.013 5 T HN -0.004 nan 8.240 nan 0.000 0.518 6 T N 0.895 115.447 114.554 -0.002 0.000 2.902 6 T HA 0.598 4.949 4.350 0.002 0.000 0.280 6 T C -0.348 174.340 174.700 -0.020 0.000 0.992 6 T CA -0.721 61.363 62.100 -0.027 0.000 1.015 6 T CB 1.222 70.074 68.868 -0.027 0.000 1.044 6 T HN 0.553 nan 8.240 nan 0.000 0.520 7 V N 1.725 121.609 119.914 -0.051 0.000 2.638 7 V HA 0.429 4.550 4.120 0.002 0.000 0.306 7 V C -0.465 175.628 176.094 -0.001 0.000 1.052 7 V CA -1.025 61.271 62.300 -0.007 0.000 0.885 7 V CB 2.038 33.868 31.823 0.012 0.000 0.999 7 V HN 0.735 nan 8.190 nan 0.000 0.424 8 R N 4.083 124.599 120.500 0.027 0.000 2.280 8 R HA 0.253 4.593 4.340 0.002 0.000 0.326 8 R C -0.557 175.765 176.300 0.036 0.000 1.080 8 R CA -0.300 55.817 56.100 0.029 0.000 1.002 8 R CB 1.008 31.307 30.300 -0.002 0.000 1.136 8 R HN 0.723 nan 8.270 nan 0.000 0.509 9 W N 3.962 125.254 121.300 -0.013 0.000 2.202 9 W HA 0.201 4.862 4.660 0.001 0.000 0.332 9 W C -0.341 176.196 176.519 0.029 0.000 1.263 9 W CA -0.636 56.728 57.345 0.032 0.000 1.223 9 W CB 1.376 30.856 29.460 0.033 0.000 1.128 9 W HN 0.417 nan 8.180 nan 0.000 0.573 10 C N 5.838 124.881 119.300 -0.428 0.000 2.355 10 C HA 0.689 5.150 4.460 0.002 0.000 0.332 10 C C 0.287 175.313 174.990 0.060 0.000 1.255 10 C CA -0.062 58.878 59.018 -0.130 0.000 1.792 10 C CB 0.165 27.792 27.740 -0.188 0.000 2.300 10 C HN 0.625 nan 8.230 nan 0.000 0.515 11 T N 4.799 119.424 114.554 0.117 0.000 2.887 11 T HA 0.490 4.841 4.350 0.002 0.000 0.288 11 T C 0.570 175.325 174.700 0.091 0.000 1.021 11 T CA -0.668 61.518 62.100 0.143 0.000 1.000 11 T CB 1.463 70.419 68.868 0.147 0.000 1.034 11 T HN 0.802 nan 8.240 nan 0.000 0.467 12 I N -0.791 119.838 120.570 0.098 0.000 4.057 12 I HA 0.315 4.485 4.170 0.002 0.000 0.334 12 I C 0.301 176.459 176.117 0.068 0.000 1.308 12 I CA -0.431 60.914 61.300 0.076 0.000 1.125 12 I CB -1.022 37.036 38.000 0.096 0.000 1.034 12 I HN 0.697 nan 8.210 nan 0.000 0.401 13 S N 0.498 116.242 115.700 0.073 0.000 2.568 13 S HA 0.483 4.954 4.470 0.002 0.000 0.293 13 S C 0.937 175.571 174.600 0.057 0.000 1.089 13 S CA 0.221 58.458 58.200 0.060 0.000 0.945 13 S CB 1.776 65.013 63.200 0.061 0.000 1.077 13 S HN 0.317 nan 8.310 nan 0.000 0.485 14 S N 2.541 118.269 115.700 0.047 0.000 2.370 14 S HA -0.088 4.383 4.470 0.002 0.000 0.226 14 S C 2.139 176.766 174.600 0.046 0.000 1.033 14 S CA 1.053 59.279 58.200 0.043 0.000 1.011 14 S CB -1.326 61.895 63.200 0.035 0.000 0.852 14 S HN 1.226 nan 8.310 nan 0.000 0.457 15 A N 1.723 124.569 122.820 0.044 0.000 1.902 15 A HA -0.135 4.186 4.320 0.002 0.000 0.217 15 A C 2.193 179.806 177.584 0.049 0.000 1.181 15 A CA 1.704 53.767 52.037 0.043 0.000 0.623 15 A CB -0.839 18.184 19.000 0.038 0.000 0.818 15 A HN 0.610 nan 8.150 nan 0.000 0.443 16 E N -0.771 119.462 120.200 0.054 0.000 2.031 16 E HA -0.246 4.105 4.350 0.002 0.000 0.193 16 E C 2.041 178.683 176.600 0.070 0.000 0.994 16 E CA 1.414 57.849 56.400 0.060 0.000 0.800 16 E CB -0.115 29.631 29.700 0.077 0.000 0.752 16 E HN 0.676 nan 8.360 nan 0.000 0.447 17 E N 0.890 121.135 120.200 0.075 0.000 2.130 17 E HA -0.287 4.064 4.350 0.002 0.000 0.196 17 E C 1.807 178.449 176.600 0.070 0.000 0.998 17 E CA 1.756 58.201 56.400 0.076 0.000 0.806 17 E CB -0.070 29.668 29.700 0.063 0.000 0.738 17 E HN -0.035 nan 8.360 nan 0.000 0.459 18 K N 1.169 121.608 120.400 0.065 0.000 1.987 18 K HA -0.215 4.106 4.320 0.002 0.000 0.216 18 K C 2.093 178.752 176.600 0.099 0.000 1.051 18 K CA 2.345 58.674 56.287 0.069 0.000 0.942 18 K CB -0.423 32.112 32.500 0.060 0.000 0.722 18 K HN 0.116 nan 8.250 nan 0.000 0.444 19 K N -0.329 120.137 120.400 0.109 0.000 2.148 19 K HA -0.130 4.191 4.320 0.002 0.000 0.204 19 K C 2.244 178.961 176.600 0.194 0.000 1.050 19 K CA 1.364 57.766 56.287 0.191 0.000 0.942 19 K CB -0.442 32.125 32.500 0.113 0.000 0.724 19 K HN 0.363 nan 8.250 nan 0.000 0.446 20 C N 1.623 120.983 119.300 0.100 0.000 2.413 20 C HA -0.080 4.381 4.460 0.002 0.000 0.276 20 C C 2.334 177.353 174.990 0.049 0.000 1.236 20 C CA 1.160 60.218 59.018 0.066 0.000 1.735 20 C CB -1.143 26.652 27.740 0.092 0.000 2.031 20 C HN 0.576 nan 8.230 nan 0.000 0.474 21 N N 0.206 118.936 118.700 0.050 0.000 2.331 21 N HA -0.094 4.647 4.740 0.002 0.000 0.180 21 N C 1.960 177.469 175.510 -0.002 0.000 1.019 21 N CA 1.281 54.342 53.050 0.019 0.000 0.881 21 N CB -0.516 37.985 38.487 0.023 0.000 0.972 21 N HN 0.557 nan 8.380 nan 0.000 0.435 22 S N 1.021 116.750 115.700 0.048 0.000 2.383 22 S HA -0.085 4.386 4.470 0.002 0.000 0.229 22 S C 1.844 176.253 174.600 -0.320 0.000 1.030 22 S CA 0.588 58.812 58.200 0.040 0.000 1.002 22 S CB -0.190 63.198 63.200 0.314 0.000 0.829 22 S HN 0.201 nan 8.310 nan 0.000 0.467 23 L N 2.714 123.663 121.223 -0.458 0.000 1.961 23 L HA -0.114 4.227 4.340 0.002 0.000 0.210 23 L C 2.294 179.003 176.870 -0.267 0.000 1.072 23 L CA 2.801 57.216 54.840 -0.708 0.000 0.749 23 L CB -1.198 40.795 42.059 -0.109 0.000 0.889 23 L HN 0.450 nan 8.230 nan 0.000 0.432 24 K N -0.874 119.465 120.400 -0.102 0.000 2.089 24 K HA -0.233 4.088 4.320 0.002 0.000 0.210 24 K C 1.641 178.202 176.600 -0.065 0.000 1.048 24 K CA 2.091 58.344 56.287 -0.056 0.000 0.926 24 K CB -1.043 31.424 32.500 -0.054 0.000 0.714 24 K HN 0.380 nan 8.250 nan 0.000 0.448 25 D N 0.641 120.982 120.400 -0.099 0.000 2.104 25 D HA -0.172 4.469 4.640 0.002 0.000 0.194 25 D C 1.896 178.081 176.300 -0.191 0.000 0.994 25 D CA 1.592 55.512 54.000 -0.134 0.000 0.830 25 D CB -0.607 40.102 40.800 -0.153 0.000 0.959 25 D HN 0.467 nan 8.370 nan 0.000 0.452 26 H N -0.487 118.448 119.070 -0.225 0.000 2.460 26 H HA -0.070 4.487 4.556 0.002 0.000 0.297 26 H C 1.142 176.397 175.328 -0.122 0.000 1.103 26 H CA 1.334 57.261 56.048 -0.202 0.000 1.292 26 H CB 0.031 29.597 29.762 -0.328 0.000 1.376 26 H HN 0.154 nan 8.280 nan 0.000 0.531 27 M N -0.468 119.139 119.600 0.012 0.000 3.568 27 M HA 0.242 4.723 4.480 0.002 0.000 0.386 27 M C 0.029 176.345 176.300 0.027 0.000 1.765 27 M CA -0.241 55.076 55.300 0.028 0.000 0.568 27 M CB 1.163 33.805 32.600 0.071 0.000 1.428 27 M HN -0.051 nan 8.290 nan 0.000 0.493 28 Q N 1.738 121.530 119.800 -0.013 0.000 2.226 28 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 28 Q C 1.401 177.401 176.000 -0.001 0.000 0.975 28 Q CA 1.732 57.527 55.803 -0.013 0.000 0.866 28 Q CB 0.035 28.755 28.738 -0.030 0.000 0.915 28 Q HN 0.901 nan 8.270 nan 0.000 0.440 29 Q N 0.184 119.983 119.800 -0.002 0.000 2.476 29 Q HA -0.005 4.336 4.340 0.002 0.000 0.215 29 Q C -0.364 175.647 176.000 0.018 0.000 0.966 29 Q CA 0.475 56.280 55.803 0.002 0.000 0.976 29 Q CB 0.255 28.988 28.738 -0.008 0.000 0.988 29 Q HN 0.029 nan 8.270 nan 0.000 0.526 30 E N -0.343 119.878 120.200 0.035 0.000 2.431 30 E HA 0.354 4.705 4.350 0.002 0.000 0.268 30 E C 0.424 177.055 176.600 0.052 0.000 0.953 30 E CA -0.828 55.601 56.400 0.049 0.000 0.810 30 E CB 1.069 30.816 29.700 0.078 0.000 1.369 30 E HN -0.106 nan 8.360 nan 0.000 0.440 31 R N -0.398 120.137 120.500 0.057 0.000 2.070 31 R HA 0.045 4.386 4.340 0.002 0.000 0.233 31 R C 0.171 176.506 176.300 0.060 0.000 1.137 31 R CA 0.881 57.013 56.100 0.052 0.000 0.945 31 R CB -0.411 29.920 30.300 0.052 0.000 0.845 31 R HN 0.233 nan 8.270 nan 0.000 0.430 32 V N 2.971 122.942 119.914 0.094 0.000 2.328 32 V HA 0.153 4.274 4.120 0.002 0.000 0.278 32 V C 0.398 176.535 176.094 0.070 0.000 1.021 32 V CA -0.528 61.828 62.300 0.092 0.000 0.838 32 V CB 1.257 33.169 31.823 0.148 0.000 0.999 32 V HN 0.355 nan 8.190 nan 0.000 0.447 33 T N 3.197 117.741 114.554 -0.017 0.000 2.912 33 T HA 0.792 5.143 4.350 0.002 0.000 0.280 33 T C -0.542 174.009 174.700 -0.249 0.000 0.989 33 T CA -0.683 61.365 62.100 -0.087 0.000 0.995 33 T CB 2.017 70.861 68.868 -0.041 0.000 1.077 33 T HN 0.334 nan 8.240 nan 0.000 0.531 34 L N 0.415 121.450 121.223 -0.313 0.000 2.322 34 L HA 0.812 5.152 4.340 0.002 0.000 0.269 34 L C -0.202 176.587 176.870 -0.134 0.000 1.012 34 L CA -0.217 54.413 54.840 -0.351 0.000 0.815 34 L CB 2.223 43.934 42.059 -0.579 0.000 1.295 34 L HN 0.930 nan 8.230 nan 0.000 0.438 35 S N 1.474 117.138 115.700 -0.060 0.000 2.595 35 S HA 0.798 5.269 4.470 0.002 0.000 0.281 35 S C -1.578 173.054 174.600 0.054 0.000 1.117 35 S CA -0.550 57.646 58.200 -0.006 0.000 0.873 35 S CB 1.126 64.324 63.200 -0.003 0.000 1.108 35 S HN 0.772 nan 8.310 nan 0.000 0.477 36 C N 2.526 121.859 119.300 0.056 0.000 2.498 36 C HA 0.856 5.317 4.460 0.002 0.000 0.316 36 C C -0.682 174.346 174.990 0.063 0.000 1.209 36 C CA -0.649 58.425 59.018 0.094 0.000 1.518 36 C CB 0.625 28.414 27.740 0.082 0.000 2.147 36 C HN 0.651 nan 8.230 nan 0.000 0.483 37 V N 3.002 122.953 119.914 0.062 0.000 2.638 37 V HA 0.500 4.620 4.120 0.002 0.000 0.306 37 V C -0.451 175.668 176.094 0.042 0.000 1.052 37 V CA -0.398 61.923 62.300 0.034 0.000 0.885 37 V CB 1.707 33.537 31.823 0.012 0.000 0.999 37 V HN 0.908 nan 8.190 nan 0.000 0.424 38 Q N 3.314 123.135 119.800 0.036 0.000 2.257 38 Q HA 0.622 4.963 4.340 0.002 0.000 0.262 38 Q C -1.143 174.870 176.000 0.021 0.000 0.997 38 Q CA -0.744 55.083 55.803 0.039 0.000 0.873 38 Q CB 1.972 30.735 28.738 0.041 0.000 1.312 38 Q HN 0.581 nan 8.270 nan 0.000 0.450 39 K N -0.088 120.324 120.400 0.020 0.000 2.367 39 K HA 0.534 4.855 4.320 0.002 0.000 0.272 39 K C -0.306 176.300 176.600 0.010 0.000 1.046 39 K CA -0.133 56.157 56.287 0.004 0.000 0.895 39 K CB 1.264 33.755 32.500 -0.014 0.000 1.512 39 K HN 0.607 nan 8.250 nan 0.000 0.433 40 A N -0.025 122.792 122.820 -0.005 0.000 1.973 40 A HA 0.168 4.489 4.320 0.002 0.000 0.210 40 A C 0.182 177.760 177.584 -0.010 0.000 1.200 40 A CA 1.023 53.059 52.037 -0.001 0.000 0.707 40 A CB 0.163 19.157 19.000 -0.010 0.000 0.862 40 A HN 0.511 nan 8.150 nan 0.000 0.461 41 T N -0.618 113.902 114.554 -0.057 0.000 2.824 41 T HA 0.392 4.743 4.350 0.002 0.000 0.282 41 T C 0.657 175.251 174.700 -0.177 0.000 0.993 41 T CA -0.068 61.954 62.100 -0.131 0.000 0.967 41 T CB 1.139 69.865 68.868 -0.236 0.000 0.960 41 T HN 0.406 nan 8.240 nan 0.000 0.441 42 Y N 2.661 122.968 120.300 0.011 0.000 2.173 42 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 42 Y C 1.845 177.724 175.900 -0.036 0.000 1.192 42 Y CA 1.272 59.375 58.100 0.005 0.000 1.176 42 Y CB -0.836 37.644 38.460 0.034 0.000 0.969 42 Y HN 0.478 nan 8.280 nan 0.000 0.519 43 L N 1.372 121.978 121.223 -1.029 0.000 1.994 43 L HA -0.193 4.148 4.340 0.002 0.000 0.208 43 L C 2.005 178.655 176.870 -0.367 0.000 1.071 43 L CA 2.252 56.653 54.840 -0.731 0.000 0.745 43 L CB -0.997 40.572 42.059 -0.816 0.000 0.892 43 L HN 0.275 nan 8.230 nan 0.000 0.431 44 D N -0.720 119.512 120.400 -0.281 0.000 2.116 44 D HA -0.227 4.414 4.640 0.002 0.000 0.193 44 D C 2.299 178.517 176.300 -0.136 0.000 0.998 44 D CA 1.909 55.809 54.000 -0.167 0.000 0.836 44 D CB -0.586 40.147 40.800 -0.112 0.000 0.951 44 D HN 0.491 nan 8.370 nan 0.000 0.449 45 C N 1.092 120.323 119.300 -0.116 0.000 2.401 45 C HA -0.150 4.311 4.460 0.002 0.000 0.276 45 C C 2.889 177.820 174.990 -0.099 0.000 1.233 45 C CA -0.007 58.963 59.018 -0.081 0.000 1.753 45 C CB -1.228 26.488 27.740 -0.041 0.000 2.029 45 C HN 0.340 nan 8.230 nan 0.000 0.478 46 I N 1.883 122.372 120.570 -0.135 0.000 2.099 46 I HA -0.265 3.906 4.170 0.002 0.000 0.239 46 I C 2.618 178.594 176.117 -0.235 0.000 1.066 46 I CA 2.006 63.190 61.300 -0.194 0.000 1.324 46 I CB -0.550 37.263 38.000 -0.311 0.000 1.037 46 I HN 0.498 nan 8.210 nan 0.000 0.401 47 K N 1.407 121.636 120.400 -0.285 0.000 2.283 47 K HA -0.009 4.312 4.320 0.002 0.000 0.202 47 K C 1.902 178.487 176.600 -0.025 0.000 1.048 47 K CA 1.344 57.559 56.287 -0.120 0.000 0.948 47 K CB -0.338 32.124 32.500 -0.064 0.000 0.742 47 K HN 0.286 nan 8.250 nan 0.000 0.458 48 A N 1.260 124.048 122.820 -0.054 0.000 2.206 48 A HA 0.103 4.424 4.320 0.002 0.000 0.211 48 A C 1.858 179.426 177.584 -0.027 0.000 1.158 48 A CA 0.474 52.492 52.037 -0.032 0.000 0.761 48 A CB -0.374 18.600 19.000 -0.043 0.000 0.801 48 A HN 0.256 nan 8.150 nan 0.000 0.473 49 I N -0.650 119.903 120.570 -0.029 0.000 3.790 49 I HA -0.083 4.088 4.170 0.002 0.000 0.305 49 I C 2.360 178.492 176.117 0.024 0.000 1.253 49 I CA 1.007 62.296 61.300 -0.018 0.000 1.355 49 I CB 0.136 38.112 38.000 -0.040 0.000 1.137 49 I HN 0.373 nan 8.210 nan 0.000 0.435 50 S N 0.322 116.062 115.700 0.067 0.000 2.406 50 S HA 0.046 4.517 4.470 0.002 0.000 0.228 50 S C 0.862 175.509 174.600 0.079 0.000 1.020 50 S CA 0.410 58.684 58.200 0.123 0.000 0.965 50 S CB -0.406 62.973 63.200 0.299 0.000 0.798 50 S HN 0.316 nan 8.310 nan 0.000 0.488 51 N N 2.995 121.731 118.700 0.060 0.000 2.421 51 N HA 0.202 4.943 4.740 0.002 0.000 0.285 51 N C -1.062 174.461 175.510 0.020 0.000 1.027 51 N CA -0.279 52.794 53.050 0.037 0.000 0.918 51 N CB 1.125 39.632 38.487 0.034 0.000 1.152 51 N HN 0.404 nan 8.380 nan 0.000 0.485 52 N N 1.456 120.165 118.700 0.015 0.000 2.819 52 N HA 0.009 4.750 4.740 0.002 0.000 0.284 52 N C -0.063 175.449 175.510 0.002 0.000 1.196 52 N CA 0.119 53.174 53.050 0.008 0.000 1.114 52 N CB 0.336 38.829 38.487 0.010 0.000 1.437 52 N HN 0.371 nan 8.380 nan 0.000 0.518 53 E N 0.999 121.197 120.200 -0.004 0.000 2.340 53 E HA 0.395 4.746 4.350 0.002 0.000 0.198 53 E C -0.202 176.389 176.600 -0.015 0.000 0.961 53 E CA 0.251 56.647 56.400 -0.007 0.000 0.905 53 E CB 0.842 30.536 29.700 -0.010 0.000 0.884 53 E HN 0.564 nan 8.360 nan 0.000 0.491 54 A N -0.306 122.499 122.820 -0.025 0.000 2.593 54 A HA 0.574 4.895 4.320 0.002 0.000 0.290 54 A C -0.806 176.743 177.584 -0.057 0.000 1.126 54 A CA -0.579 51.430 52.037 -0.047 0.000 0.695 54 A CB 0.991 19.949 19.000 -0.071 0.000 1.290 54 A HN -0.072 nan 8.150 nan 0.000 0.414 55 D N -0.667 119.678 120.400 -0.092 0.000 2.457 55 D HA 0.478 5.119 4.640 0.002 0.000 0.254 55 D C 0.301 176.512 176.300 -0.149 0.000 1.097 55 D CA 1.428 55.382 54.000 -0.077 0.000 0.870 55 D CB 1.237 42.027 40.800 -0.016 0.000 1.253 55 D HN 1.015 nan 8.370 nan 0.000 0.500 56 A N 0.528 123.125 122.820 -0.371 0.000 2.594 56 A HA 0.650 4.971 4.320 0.002 0.000 0.296 56 A C -1.582 175.341 177.584 -1.103 0.000 1.056 56 A CA -0.741 50.946 52.037 -0.583 0.000 0.693 56 A CB 0.883 19.561 19.000 -0.537 0.000 1.278 56 A HN 0.076 nan 8.150 nan 0.000 0.408 57 I N -1.478 118.720 120.570 -0.621 0.000 3.004 57 I HA 0.674 4.845 4.170 0.002 0.000 0.305 57 I C -0.146 176.070 176.117 0.165 0.000 1.312 57 I CA -0.806 60.311 61.300 -0.306 0.000 0.992 57 I CB 2.238 40.185 38.000 -0.088 0.000 1.282 57 I HN 0.413 nan 8.210 nan 0.000 0.449 58 S N 3.203 119.163 115.700 0.432 0.000 2.409 58 S HA 0.589 5.060 4.470 0.002 0.000 0.308 58 S C -0.443 174.377 174.600 0.367 0.000 1.080 58 S CA -0.369 58.148 58.200 0.528 0.000 1.081 58 S CB -0.203 63.437 63.200 0.733 0.000 1.009 58 S HN 0.372 nan 8.310 nan 0.000 0.502 59 L N 3.867 125.251 121.223 0.268 0.000 2.387 59 L HA 0.560 4.901 4.340 0.002 0.000 0.266 59 L C 0.295 177.142 176.870 -0.037 0.000 1.059 59 L CA -0.368 54.552 54.840 0.134 0.000 0.801 59 L CB 1.415 43.538 42.059 0.107 0.000 1.223 59 L HN 0.620 nan 8.230 nan 0.000 0.456 60 D N -0.586 119.716 120.400 -0.164 0.000 2.225 60 D HA 0.379 5.020 4.640 0.002 0.000 0.249 60 D C 1.269 177.483 176.300 -0.143 0.000 1.052 60 D CA 0.200 53.971 54.000 -0.382 0.000 0.909 60 D CB 1.598 42.313 40.800 -0.141 0.000 1.186 60 D HN 0.603 nan 8.370 nan 0.000 0.431 61 G N 2.402 111.164 108.800 -0.064 0.000 2.703 61 G HA2 -0.361 3.600 3.960 0.002 0.000 0.222 61 G HA3 -0.361 3.600 3.960 0.002 0.000 0.222 61 G C 1.323 176.330 174.900 0.179 0.000 1.183 61 G CA 1.126 46.322 45.100 0.161 0.000 0.775 61 G HN 0.652 nan 8.290 nan 0.000 0.615 62 G N -0.553 108.318 108.800 0.119 0.000 2.421 62 G HA2 -0.037 3.924 3.960 0.002 0.000 0.217 62 G HA3 -0.037 3.924 3.960 0.002 0.000 0.217 62 G C 1.822 176.722 174.900 0.001 0.000 1.143 62 G CA 1.084 46.162 45.100 -0.037 0.000 0.784 62 G HN 0.542 nan 8.290 nan 0.000 0.541 63 Q N -0.307 119.449 119.800 -0.074 0.000 2.046 63 Q HA -0.046 4.295 4.340 0.002 0.000 0.200 63 Q C 2.733 178.778 176.000 0.076 0.000 0.975 63 Q CA 1.368 57.089 55.803 -0.137 0.000 0.836 63 Q CB -0.470 28.021 28.738 -0.412 0.000 0.896 63 Q HN 0.328 nan 8.270 nan 0.000 0.428 64 V N 0.851 120.820 119.914 0.092 0.000 2.380 64 V HA -0.281 3.840 4.120 0.002 0.000 0.251 64 V C 1.923 178.142 176.094 0.208 0.000 1.063 64 V CA 1.902 64.297 62.300 0.159 0.000 1.055 64 V CB -0.570 31.366 31.823 0.189 0.000 0.657 64 V HN 0.413 nan 8.190 nan 0.000 0.455 65 F N 2.510 122.488 119.950 0.047 0.000 2.027 65 F HA -0.307 4.221 4.527 0.001 0.000 0.297 65 F C 2.592 178.443 175.800 0.085 0.000 1.129 65 F CA 2.929 60.957 58.000 0.047 0.000 1.195 65 F CB -0.729 38.221 39.000 -0.083 0.000 0.960 65 F HN 0.525 nan 8.300 nan 0.000 0.485 66 E N 0.402 120.856 120.200 0.423 0.000 2.268 66 E HA -0.101 4.250 4.350 0.002 0.000 0.195 66 E C 2.030 178.748 176.600 0.196 0.000 0.995 66 E CA 0.826 57.401 56.400 0.293 0.000 0.836 66 E CB -0.604 29.308 29.700 0.353 0.000 0.763 66 E HN 0.469 nan 8.360 nan 0.000 0.491 67 A N 1.651 124.571 122.820 0.165 0.000 2.070 67 A HA -0.005 4.316 4.320 0.002 0.000 0.220 67 A C 2.372 180.053 177.584 0.162 0.000 1.159 67 A CA 1.280 53.392 52.037 0.124 0.000 0.656 67 A CB -0.807 18.257 19.000 0.108 0.000 0.800 67 A HN 0.430 nan 8.150 nan 0.000 0.453 68 G N -1.339 107.520 108.800 0.099 0.000 2.712 68 G HA2 0.300 4.261 3.960 0.002 0.000 0.212 68 G HA3 0.300 4.261 3.960 0.002 0.000 0.212 68 G C 0.372 175.293 174.900 0.035 0.000 1.142 68 G CA -0.023 45.108 45.100 0.051 0.000 0.789 68 G HN 0.324 nan 8.290 nan 0.000 0.535 69 L N 1.637 122.899 121.223 0.064 0.000 2.305 69 L HA 0.602 4.943 4.340 0.002 0.000 0.281 69 L C 0.895 177.770 176.870 0.007 0.000 1.085 69 L CA -0.786 54.064 54.840 0.016 0.000 0.813 69 L CB 1.145 43.209 42.059 0.007 0.000 1.157 69 L HN 0.122 nan 8.230 nan 0.000 0.436 70 A N 6.772 129.539 122.820 -0.087 0.000 2.587 70 A HA 0.242 4.563 4.320 0.002 0.000 0.235 70 A C -1.485 175.863 177.584 -0.393 0.000 1.044 70 A CA -0.336 51.579 52.037 -0.203 0.000 0.754 70 A CB -0.455 18.465 19.000 -0.134 0.000 0.968 70 A HN 0.729 nan 8.150 nan 0.000 0.509 71 P HA 0.134 nan 4.420 nan 0.000 0.261 71 P C -0.911 176.056 177.300 -0.555 0.000 1.268 71 P CA 0.428 63.178 63.100 -0.584 0.000 0.833 71 P CB 0.012 31.423 31.700 -0.482 0.000 1.231 72 Y N 1.693 121.993 120.300 -0.000 0.000 2.342 72 Y HA 0.465 5.016 4.550 0.001 0.000 0.338 72 Y C 0.855 176.754 175.900 -0.003 0.000 0.965 72 Y CA -1.601 56.499 58.100 0.001 0.000 1.159 72 Y CB 1.260 39.727 38.460 0.011 0.000 1.157 72 Y HN -0.226 nan 8.280 nan 0.000 0.486 73 K N 5.230 125.682 120.400 0.086 0.000 2.473 73 K HA 0.439 4.760 4.320 0.002 0.000 0.246 73 K C -1.575 175.066 176.600 0.068 0.000 1.011 73 K CA -0.191 56.130 56.287 0.058 0.000 0.984 73 K CB 0.423 32.926 32.500 0.004 0.000 1.250 73 K HN 0.818 nan 8.250 nan 0.000 0.454 74 L N 3.062 124.341 121.223 0.094 0.000 2.322 74 L HA 0.509 4.850 4.340 0.002 0.000 0.279 74 L C 0.090 176.993 176.870 0.054 0.000 1.036 74 L CA -0.973 53.910 54.840 0.071 0.000 0.807 74 L CB 1.365 43.471 42.059 0.078 0.000 1.226 74 L HN 0.604 nan 8.230 nan 0.000 0.433 75 K N 1.822 122.242 120.400 0.032 0.000 2.328 75 K HA 0.676 4.997 4.320 0.002 0.000 0.246 75 K C -2.886 173.715 176.600 0.002 0.000 0.955 75 K CA -2.111 54.186 56.287 0.016 0.000 0.817 75 K CB 1.716 34.209 32.500 -0.011 0.000 1.208 75 K HN 0.106 nan 8.250 nan 0.000 0.432 76 P HA 0.126 nan 4.420 nan 0.000 0.275 76 P C -0.036 177.171 177.300 -0.156 0.000 1.276 76 P CA -0.442 62.611 63.100 -0.078 0.000 0.782 76 P CB 0.231 31.818 31.700 -0.189 0.000 0.851 77 I N 0.621 121.136 120.570 -0.092 0.000 3.783 77 I HA 0.547 4.717 4.170 0.002 0.000 0.310 77 I C 0.480 176.472 176.117 -0.210 0.000 1.274 77 I CA -0.080 61.134 61.300 -0.144 0.000 1.294 77 I CB 0.300 38.273 38.000 -0.045 0.000 1.051 77 I HN 0.116 nan 8.210 nan 0.000 0.435 78 A N 1.159 123.914 122.820 -0.109 0.000 2.540 78 A HA 0.879 5.200 4.320 0.002 0.000 0.297 78 A C -0.913 176.687 177.584 0.027 0.000 1.056 78 A CA -0.091 51.904 52.037 -0.070 0.000 0.700 78 A CB 1.197 20.294 19.000 0.161 0.000 1.280 78 A HN 0.341 nan 8.150 nan 0.000 0.398 79 A N 1.463 124.308 122.820 0.042 0.000 2.435 79 A HA 0.866 5.187 4.320 0.002 0.000 0.296 79 A C -0.340 177.298 177.584 0.091 0.000 1.147 79 A CA -0.599 51.534 52.037 0.161 0.000 0.775 79 A CB 0.932 20.109 19.000 0.295 0.000 1.340 79 A HN 0.805 nan 8.150 nan 0.000 0.427 80 E N -0.590 119.631 120.200 0.036 0.000 2.280 80 E HA 0.584 4.935 4.350 0.002 0.000 0.261 80 E C -1.114 175.249 176.600 -0.394 0.000 1.088 80 E CA -0.693 55.547 56.400 -0.267 0.000 0.915 80 E CB 1.688 31.122 29.700 -0.444 0.000 1.141 80 E HN 0.316 nan 8.360 nan 0.000 0.433 81 V N 1.212 120.765 119.914 -0.601 0.000 2.876 81 V HA 0.195 4.316 4.120 0.002 0.000 0.312 81 V C -1.110 174.615 176.094 -0.614 0.000 1.085 81 V CA -0.503 61.537 62.300 -0.433 0.000 0.945 81 V CB 1.348 33.079 31.823 -0.153 0.000 1.017 81 V HN 0.716 nan 8.190 nan 0.000 0.428 82 Y N -0.282 120.038 120.300 0.033 0.000 2.476 82 Y HA 0.359 4.910 4.550 0.001 0.000 0.261 82 Y C 1.031 176.946 175.900 0.025 0.000 1.077 82 Y CA -0.555 57.554 58.100 0.016 0.000 1.240 82 Y CB 0.512 38.993 38.460 0.034 0.000 1.317 82 Y HN 0.505 nan 8.280 nan 0.000 0.540 83 E N 1.901 122.205 120.200 0.174 0.000 2.391 83 E HA 0.119 4.470 4.350 0.002 0.000 0.255 83 E C 0.823 177.474 176.600 0.086 0.000 1.187 83 E CA -0.090 56.386 56.400 0.127 0.000 0.941 83 E CB 0.828 30.597 29.700 0.116 0.000 1.010 83 E HN 0.177 nan 8.360 nan 0.000 0.458 84 R N -0.090 120.452 120.500 0.070 0.000 2.055 84 R HA 0.194 4.535 4.340 0.002 0.000 0.190 84 R C 0.343 176.671 176.300 0.047 0.000 1.443 84 R CA 0.080 56.211 56.100 0.051 0.000 1.188 84 R CB -0.548 29.774 30.300 0.038 0.000 1.068 84 R HN 0.185 nan 8.270 nan 0.000 0.475 85 S N 0.378 116.104 115.700 0.044 0.000 2.475 85 S HA 0.584 5.055 4.470 0.002 0.000 0.281 85 S C 0.399 175.030 174.600 0.051 0.000 1.198 85 S CA 0.074 58.298 58.200 0.040 0.000 1.063 85 S CB 1.368 64.586 63.200 0.031 0.000 0.972 85 S HN 0.799 nan 8.310 nan 0.000 0.486 86 G N 2.206 111.036 108.800 0.050 0.000 2.906 86 G HA2 0.235 4.195 3.960 0.002 0.000 0.196 86 G HA3 0.235 4.195 3.960 0.002 0.000 0.196 86 G C 0.345 175.277 174.900 0.053 0.000 2.215 86 G CA 0.177 45.310 45.100 0.055 0.000 1.518 86 G HN 1.398 nan 8.290 nan 0.000 0.495 87 G N -0.900 107.936 108.800 0.059 0.000 2.302 87 G HA2 0.580 4.541 3.960 0.002 0.000 0.108 87 G HA3 0.580 4.541 3.960 0.002 0.000 0.108 87 G C 0.067 175.004 174.900 0.062 0.000 0.930 87 G CA 1.385 46.519 45.100 0.056 0.000 1.168 87 G HN 2.271 nan 8.290 nan 0.000 0.398 88 S N -0.722 115.017 115.700 0.066 0.000 2.638 88 S HA 0.863 5.334 4.470 0.002 0.000 0.274 88 S C -0.917 173.730 174.600 0.079 0.000 1.157 88 S CA 0.376 58.616 58.200 0.067 0.000 0.826 88 S CB 2.011 65.243 63.200 0.054 0.000 1.139 88 S HN 1.491 nan 8.310 nan 0.000 0.474 89 T N -0.793 113.813 114.554 0.087 0.000 2.840 89 T HA 0.585 4.936 4.350 0.002 0.000 0.317 89 T C -0.546 174.207 174.700 0.089 0.000 1.401 89 T CA -0.664 61.498 62.100 0.103 0.000 1.028 89 T CB 1.656 70.632 68.868 0.181 0.000 1.317 89 T HN 0.586 nan 8.240 nan 0.000 0.495 90 T N 1.758 116.338 114.554 0.045 0.000 3.296 90 T HA 0.559 4.910 4.350 0.002 0.000 0.285 90 T C -0.254 174.477 174.700 0.053 0.000 1.014 90 T CA -0.088 62.042 62.100 0.050 0.000 0.920 90 T CB -0.533 68.299 68.868 -0.061 0.000 1.143 90 T HN 0.886 nan 8.240 nan 0.000 0.522 91 S N 0.551 116.319 115.700 0.114 0.000 2.636 91 S HA 0.824 5.295 4.470 0.002 0.000 0.268 91 S C -1.831 172.889 174.600 0.199 0.000 1.159 91 S CA -1.061 57.109 58.200 -0.050 0.000 0.815 91 S CB 1.874 64.907 63.200 -0.278 0.000 1.130 91 S HN 0.324 nan 8.310 nan 0.000 0.471 92 Y N -2.476 117.788 120.300 -0.060 0.000 2.713 92 Y HA 0.833 5.383 4.550 0.002 0.000 0.335 92 Y C -2.294 173.437 175.900 -0.281 0.000 1.222 92 Y CA -1.684 56.395 58.100 -0.034 0.000 1.061 92 Y CB 0.273 38.758 38.460 0.041 0.000 1.314 92 Y HN 0.777 nan 8.280 nan 0.000 0.453 93 Y N 0.278 120.676 120.300 0.163 0.000 2.504 93 Y HA 0.800 5.351 4.550 0.001 0.000 0.344 93 Y C -0.313 175.688 175.900 0.170 0.000 1.023 93 Y CA -1.180 56.971 58.100 0.085 0.000 1.020 93 Y CB 2.496 41.011 38.460 0.092 0.000 1.282 93 Y HN 1.029 nan 8.280 nan 0.000 0.454 94 A N 2.322 125.318 122.820 0.292 0.000 2.312 94 A HA 0.909 5.230 4.320 0.002 0.000 0.326 94 A C -0.780 176.983 177.584 0.299 0.000 1.172 94 A CA -0.522 51.659 52.037 0.239 0.000 0.821 94 A CB 0.539 19.627 19.000 0.147 0.000 1.166 94 A HN 0.735 nan 8.150 nan 0.000 0.493 95 V N -1.798 118.259 119.914 0.237 0.000 3.158 95 V HA 0.946 5.067 4.120 0.002 0.000 0.311 95 V C 0.044 176.201 176.094 0.104 0.000 1.181 95 V CA -0.657 61.805 62.300 0.270 0.000 1.054 95 V CB 1.444 33.387 31.823 0.200 0.000 1.085 95 V HN 1.597 nan 8.190 nan 0.000 0.446 96 A N 1.044 123.934 122.820 0.117 0.000 2.285 96 A HA 0.783 5.104 4.320 0.002 0.000 0.310 96 A C -0.570 176.968 177.584 -0.077 0.000 1.266 96 A CA -0.567 51.349 52.037 -0.202 0.000 0.832 96 A CB 0.869 19.769 19.000 -0.168 0.000 1.163 96 A HN 1.005 nan 8.150 nan 0.000 0.499 97 V N 3.788 123.622 119.914 -0.133 0.000 2.546 97 V HA 0.469 4.590 4.120 0.002 0.000 0.284 97 V C 0.615 176.687 176.094 -0.036 0.000 1.050 97 V CA 0.002 62.277 62.300 -0.042 0.000 0.981 97 V CB 1.069 32.871 31.823 -0.036 0.000 0.990 97 V HN 0.924 nan 8.190 nan 0.000 0.474 98 V N 2.451 122.375 119.914 0.016 0.000 3.181 98 V HA 0.700 4.821 4.120 0.002 0.000 0.314 98 V C -0.492 175.664 176.094 0.103 0.000 1.173 98 V CA -1.210 61.083 62.300 -0.011 0.000 1.052 98 V CB 2.083 33.773 31.823 -0.222 0.000 1.123 98 V HN 0.696 nan 8.190 nan 0.000 0.454 99 K N 1.117 121.547 120.400 0.050 0.000 2.159 99 K HA 0.405 4.726 4.320 0.002 0.000 0.266 99 K C -0.634 175.925 176.600 -0.069 0.000 0.975 99 K CA -0.668 55.638 56.287 0.032 0.000 0.865 99 K CB 1.910 34.428 32.500 0.031 0.000 1.087 99 K HN 0.742 nan 8.250 nan 0.000 0.446 100 K N 0.792 121.126 120.400 -0.110 0.000 2.416 100 K HA 0.049 4.370 4.320 0.002 0.000 0.283 100 K C 0.687 177.237 176.600 -0.083 0.000 1.037 100 K CA 1.076 57.306 56.287 -0.095 0.000 0.995 100 K CB 0.256 32.696 32.500 -0.099 0.000 0.938 100 K HN 0.829 nan 8.250 nan 0.000 0.475 101 G N 2.371 111.132 108.800 -0.065 0.000 2.339 101 G HA2 -0.263 3.698 3.960 0.002 0.000 0.209 101 G HA3 -0.263 3.698 3.960 0.002 0.000 0.209 101 G C 0.019 174.908 174.900 -0.019 0.000 1.015 101 G CA 0.029 45.105 45.100 -0.040 0.000 0.635 101 G HN 0.768 nan 8.290 nan 0.000 0.499 102 T N 0.497 115.038 114.554 -0.021 0.000 2.919 102 T HA 0.513 4.864 4.350 0.002 0.000 0.302 102 T C -0.626 174.065 174.700 -0.015 0.000 1.031 102 T CA 0.300 62.425 62.100 0.042 0.000 1.127 102 T CB 1.806 70.753 68.868 0.132 0.000 0.952 102 T HN 0.139 nan 8.240 nan 0.000 0.540 103 D N 2.786 123.240 120.400 0.090 0.000 2.634 103 D HA 0.311 4.952 4.640 0.002 0.000 0.318 103 D C -0.668 175.728 176.300 0.159 0.000 1.226 103 D CA -0.221 53.811 54.000 0.053 0.000 0.899 103 D CB 0.068 40.902 40.800 0.056 0.000 1.025 103 D HN 0.633 nan 8.370 nan 0.000 0.501 104 F N -0.900 119.080 119.950 0.051 0.000 2.576 104 F HA 0.664 5.192 4.527 0.001 0.000 0.313 104 F C -0.605 175.243 175.800 0.081 0.000 1.078 104 F CA -1.124 56.915 58.000 0.065 0.000 0.921 104 F CB 1.405 40.450 39.000 0.076 0.000 1.232 104 F HN -0.282 nan 8.300 nan 0.000 0.459 105 M N 3.115 122.862 119.600 0.246 0.000 2.821 105 M HA 0.394 4.875 4.480 0.002 0.000 0.294 105 M C 1.355 177.821 176.300 0.277 0.000 1.195 105 M CA -0.846 54.550 55.300 0.162 0.000 0.784 105 M CB 1.932 34.587 32.600 0.091 0.000 1.755 105 M HN 1.021 nan 8.290 nan 0.000 0.477 106 I N 1.662 122.364 120.570 0.220 0.000 2.300 106 I HA -0.373 3.798 4.170 0.002 0.000 0.252 106 I C 2.276 178.532 176.117 0.231 0.000 1.119 106 I CA 1.956 63.406 61.300 0.249 0.000 1.384 106 I CB -0.069 37.980 38.000 0.082 0.000 1.062 106 I HN 0.673 nan 8.210 nan 0.000 0.426 107 K N -0.617 119.885 120.400 0.169 0.000 2.211 107 K HA -0.141 4.180 4.320 0.002 0.000 0.203 107 K C 0.762 177.464 176.600 0.171 0.000 1.050 107 K CA 1.445 57.822 56.287 0.150 0.000 0.945 107 K CB -0.325 32.237 32.500 0.103 0.000 0.732 107 K HN 0.292 nan 8.250 nan 0.000 0.451 108 D N 1.212 121.733 120.400 0.201 0.000 2.325 108 D HA 0.067 4.708 4.640 0.002 0.000 0.234 108 D C 1.059 177.432 176.300 0.122 0.000 1.122 108 D CA 0.203 54.296 54.000 0.155 0.000 0.850 108 D CB 0.193 41.114 40.800 0.202 0.000 0.921 108 D HN 0.225 nan 8.370 nan 0.000 0.513 109 L N 0.005 121.374 121.223 0.244 0.000 2.610 109 L HA 0.017 4.358 4.340 0.002 0.000 0.232 109 L C 1.259 178.016 176.870 -0.188 0.000 1.149 109 L CA 0.164 55.141 54.840 0.228 0.000 0.872 109 L CB 0.066 42.486 42.059 0.602 0.000 0.992 109 L HN -0.238 nan 8.230 nan 0.000 0.447 110 R N 1.253 121.556 120.500 -0.328 0.000 2.343 110 R HA 0.172 4.513 4.340 0.002 0.000 0.326 110 R C 0.462 176.443 176.300 -0.531 0.000 1.055 110 R CA 0.672 56.291 56.100 -0.800 0.000 0.961 110 R CB 0.099 30.142 30.300 -0.427 0.000 0.978 110 R HN 0.312 nan 8.270 nan 0.000 0.443 111 G N 3.290 111.658 108.800 -0.720 0.000 2.341 111 G HA2 -0.257 3.704 3.960 0.002 0.000 0.278 111 G HA3 -0.257 3.704 3.960 0.002 0.000 0.278 111 G C -0.204 174.597 174.900 -0.165 0.000 1.111 111 G CA 0.026 44.916 45.100 -0.351 0.000 0.982 111 G HN 0.440 nan 8.290 nan 0.000 0.502 112 K N -0.235 120.172 120.400 0.012 0.000 2.177 112 K HA 0.821 5.142 4.320 0.002 0.000 0.238 112 K C 0.797 177.550 176.600 0.256 0.000 1.015 112 K CA 0.064 56.419 56.287 0.115 0.000 0.922 112 K CB 1.016 33.617 32.500 0.168 0.000 1.127 112 K HN 0.329 nan 8.250 nan 0.000 0.469 113 T N -0.491 114.116 114.554 0.088 0.000 2.837 113 T HA 0.577 4.928 4.350 0.002 0.000 0.285 113 T C -0.586 174.103 174.700 -0.018 0.000 0.984 113 T CA -0.555 61.578 62.100 0.056 0.000 1.049 113 T CB 0.265 69.144 68.868 0.018 0.000 0.947 113 T HN 0.519 nan 8.240 nan 0.000 0.472 114 S N 2.925 118.553 115.700 -0.119 0.000 2.568 114 S HA 0.728 5.199 4.470 0.002 0.000 0.293 114 S C -0.644 173.932 174.600 -0.040 0.000 1.089 114 S CA -0.920 57.157 58.200 -0.205 0.000 0.945 114 S CB 0.699 63.548 63.200 -0.585 0.000 1.077 114 S HN 0.909 nan 8.310 nan 0.000 0.485 115 C N 2.639 121.892 119.300 -0.079 0.000 2.379 115 C HA 0.736 5.197 4.460 0.002 0.000 0.323 115 C C 0.161 175.173 174.990 0.036 0.000 1.262 115 C CA -0.538 58.454 59.018 -0.042 0.000 1.581 115 C CB -0.284 27.336 27.740 -0.201 0.000 2.221 115 C HN 0.947 nan 8.230 nan 0.000 0.497 116 H N 0.068 119.122 119.070 -0.027 0.000 2.906 116 H HA 0.354 4.911 4.556 0.001 0.000 0.337 116 H C 0.609 175.922 175.328 -0.026 0.000 1.257 116 H CA -0.144 55.922 56.048 0.031 0.000 1.192 116 H CB 2.120 31.940 29.762 0.097 0.000 1.912 116 H HN 0.656 nan 8.280 nan 0.000 0.573 117 T N -1.841 112.754 114.554 0.069 0.000 2.976 117 T HA 0.309 4.660 4.350 0.002 0.000 0.257 117 T C 0.950 175.603 174.700 -0.077 0.000 1.051 117 T CA 0.459 62.500 62.100 -0.098 0.000 1.141 117 T CB 0.473 69.150 68.868 -0.319 0.000 0.881 117 T HN 0.750 nan 8.240 nan 0.000 0.461 118 G N 0.620 109.400 108.800 -0.033 0.000 2.387 118 G HA2 0.458 4.419 3.960 0.002 0.000 0.294 118 G HA3 0.458 4.419 3.960 0.002 0.000 0.294 118 G C -1.988 172.838 174.900 -0.122 0.000 1.509 118 G CA -0.899 44.152 45.100 -0.081 0.000 0.806 118 G HN 0.457 nan 8.290 nan 0.000 0.546 119 L N 1.111 122.181 121.223 -0.255 0.000 2.380 119 L HA 0.574 4.915 4.340 0.002 0.000 0.273 119 L C 1.412 178.099 176.870 -0.304 0.000 1.138 119 L CA 1.812 56.361 54.840 -0.486 0.000 0.832 119 L CB 1.000 42.715 42.059 -0.573 0.000 1.124 119 L HN 2.295 nan 8.230 nan 0.000 0.454 120 G N 3.147 111.757 108.800 -0.316 0.000 2.198 120 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 120 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 120 G C 0.358 175.278 174.900 0.032 0.000 1.025 120 G CA 0.394 45.453 45.100 -0.067 0.000 0.769 120 G HN 0.697 nan 8.290 nan 0.000 0.507 121 R N -0.117 120.430 120.500 0.079 0.000 2.407 121 R HA 0.558 4.899 4.340 0.002 0.000 0.303 121 R C 1.473 177.844 176.300 0.118 0.000 0.981 121 R CA -0.054 56.085 56.100 0.065 0.000 0.905 121 R CB 1.161 31.458 30.300 -0.004 0.000 1.099 121 R HN 0.170 nan 8.270 nan 0.000 0.459 122 S N 1.840 117.603 115.700 0.105 0.000 2.343 122 S HA -0.228 4.243 4.470 0.002 0.000 0.219 122 S C 2.025 176.660 174.600 0.058 0.000 1.033 122 S CA 1.548 59.810 58.200 0.103 0.000 1.014 122 S CB -0.223 63.037 63.200 0.101 0.000 0.915 122 S HN 0.788 nan 8.310 nan 0.000 0.435 123 A N 1.237 124.111 122.820 0.090 0.000 1.917 123 A HA 0.021 4.341 4.320 0.002 0.000 0.219 123 A C 2.155 179.766 177.584 0.044 0.000 1.182 123 A CA 1.831 53.938 52.037 0.116 0.000 0.633 123 A CB -1.100 18.096 19.000 0.327 0.000 0.819 123 A HN 0.564 nan 8.150 nan 0.000 0.448 124 G N -4.019 104.805 108.800 0.039 0.000 3.159 124 G HA2 0.230 4.191 3.960 0.002 0.000 0.232 124 G HA3 0.230 4.191 3.960 0.002 0.000 0.232 124 G C 0.950 175.982 174.900 0.219 0.000 1.116 124 G CA 0.508 45.649 45.100 0.069 0.000 0.767 124 G HN 0.600 nan 8.290 nan 0.000 0.547 125 W N 0.065 121.314 121.300 -0.084 0.000 4.705 125 W HA 0.076 4.737 4.660 0.002 0.000 0.194 125 W C 1.485 177.904 176.519 -0.168 0.000 0.966 125 W CA 0.166 57.451 57.345 -0.101 0.000 2.145 125 W CB -0.250 29.149 29.460 -0.100 0.000 0.852 125 W HN 0.196 nan 8.180 nan 0.000 0.946 126 N N 1.169 119.801 118.700 -0.114 0.000 2.069 126 N HA -0.216 4.525 4.740 0.002 0.000 0.191 126 N C 1.680 177.047 175.510 -0.239 0.000 1.031 126 N CA 1.894 54.836 53.050 -0.179 0.000 0.852 126 N CB -0.163 38.330 38.487 0.009 0.000 1.018 126 N HN -0.064 nan 8.380 nan 0.000 0.423 127 I N 1.525 122.006 120.570 -0.149 0.000 2.072 127 I HA -0.148 4.023 4.170 0.002 0.000 0.235 127 I C -0.578 175.402 176.117 -0.228 0.000 1.058 127 I CA 1.555 62.793 61.300 -0.102 0.000 1.320 127 I CB -2.325 35.651 38.000 -0.041 0.000 1.047 127 I HN 0.087 nan 8.210 nan 0.000 0.397 128 P HA -0.136 nan 4.420 nan 0.000 0.214 128 P C 2.090 179.040 177.300 -0.584 0.000 1.162 128 P CA 1.580 64.205 63.100 -0.792 0.000 0.879 128 P CB -0.020 30.475 31.700 -2.008 0.000 0.786 129 I N 0.327 120.433 120.570 -0.773 0.000 2.163 129 I HA -0.145 4.026 4.170 0.002 0.000 0.243 129 I C 2.708 178.500 176.117 -0.541 0.000 1.085 129 I CA 2.130 62.970 61.300 -0.767 0.000 1.347 129 I CB -2.123 35.028 38.000 -1.415 0.000 1.044 129 I HN 0.045 nan 8.210 nan 0.000 0.408 130 G N -0.112 108.395 108.800 -0.489 0.000 2.422 130 G HA2 -0.193 3.768 3.960 0.002 0.000 0.218 130 G HA3 -0.193 3.768 3.960 0.002 0.000 0.218 130 G C 1.650 176.319 174.900 -0.385 0.000 1.140 130 G CA 1.187 46.031 45.100 -0.425 0.000 0.775 130 G HN 0.320 nan 8.290 nan 0.000 0.545 131 T N 1.681 116.105 114.554 -0.217 0.000 2.595 131 T HA -0.097 4.254 4.350 0.002 0.000 0.264 131 T C 2.370 177.031 174.700 -0.064 0.000 1.058 131 T CA 1.097 63.152 62.100 -0.075 0.000 1.166 131 T CB -0.394 68.567 68.868 0.155 0.000 0.863 131 T HN 0.144 nan 8.240 nan 0.000 0.415 132 L N 0.110 121.300 121.223 -0.055 0.000 2.261 132 L HA -0.085 4.256 4.340 0.002 0.000 0.216 132 L C 2.365 179.133 176.870 -0.171 0.000 1.114 132 L CA 0.889 55.655 54.840 -0.124 0.000 0.777 132 L CB -0.645 41.274 42.059 -0.234 0.000 0.910 132 L HN 0.291 nan 8.230 nan 0.000 0.440 133 I N -1.238 119.228 120.570 -0.174 0.000 2.141 133 I HA -0.263 3.907 4.170 0.002 0.000 0.236 133 I C 2.601 178.757 176.117 0.065 0.000 1.071 133 I CA 0.961 62.224 61.300 -0.062 0.000 1.345 133 I CB -0.341 37.613 38.000 -0.076 0.000 1.066 133 I HN 0.218 nan 8.210 nan 0.000 0.406 134 H N 1.057 120.122 119.070 -0.008 0.000 2.422 134 H HA -0.118 4.439 4.556 0.001 0.000 0.298 134 H C 2.367 177.699 175.328 0.007 0.000 1.098 134 H CA 1.245 57.296 56.048 0.005 0.000 1.315 134 H CB -0.337 29.418 29.762 -0.012 0.000 1.382 134 H HN 0.269 nan 8.280 nan 0.000 0.523 135 R N -0.336 120.236 120.500 0.119 0.000 2.070 135 R HA -0.137 4.203 4.340 0.002 0.000 0.233 135 R C 1.712 178.049 176.300 0.062 0.000 1.137 135 R CA 1.954 58.094 56.100 0.066 0.000 0.945 135 R CB 0.250 30.567 30.300 0.028 0.000 0.845 135 R HN 0.404 nan 8.270 nan 0.000 0.430 136 E N -2.161 118.071 120.200 0.054 0.000 1.370 136 E HA -0.129 4.221 4.350 0.002 0.000 0.224 136 E C 0.680 177.314 176.600 0.056 0.000 1.057 136 E CA 0.828 57.265 56.400 0.061 0.000 1.245 136 E CB -1.210 28.526 29.700 0.061 0.000 4.556 136 E HN 0.031 nan 8.360 nan 0.000 0.730 137 D N 1.474 121.901 120.400 0.045 0.000 2.347 137 D HA -0.191 4.450 4.640 0.002 0.000 0.189 137 D C 0.760 177.071 176.300 0.019 0.000 1.020 137 D CA 2.126 56.175 54.000 0.082 0.000 0.875 137 D CB -0.239 40.567 40.800 0.010 0.000 0.928 137 D HN 0.466 nan 8.370 nan 0.000 0.454 138 I N 1.365 121.805 120.570 -0.216 0.000 2.306 138 I HA 0.092 4.263 4.170 0.002 0.000 0.288 138 I C 0.120 176.267 176.117 0.051 0.000 1.036 138 I CA -0.181 61.022 61.300 -0.162 0.000 1.221 138 I CB 0.940 38.704 38.000 -0.394 0.000 1.385 138 I HN -0.247 nan 8.210 nan 0.000 0.472 139 E N 5.648 125.931 120.200 0.138 0.000 1.999 139 E HA -0.023 4.328 4.350 0.002 0.000 0.296 139 E C -0.881 175.857 176.600 0.230 0.000 1.187 139 E CA -0.157 56.339 56.400 0.161 0.000 1.229 139 E CB 0.204 29.980 29.700 0.127 0.000 1.131 139 E HN 0.404 nan 8.360 nan 0.000 0.478 140 W N 2.571 123.879 121.300 0.013 0.000 2.288 140 W HA 0.256 4.917 4.660 0.001 0.000 0.325 140 W C -0.629 175.904 176.519 0.023 0.000 1.019 140 W CA -0.769 56.587 57.345 0.019 0.000 1.403 140 W CB 0.573 30.035 29.460 0.004 0.000 1.226 140 W HN 0.112 nan 8.180 nan 0.000 0.391 141 E N 3.626 123.680 120.200 -0.243 0.000 2.267 141 E HA 0.491 4.841 4.350 0.002 0.000 0.248 141 E C 0.105 176.552 176.600 -0.256 0.000 0.899 141 E CA -0.274 55.977 56.400 -0.248 0.000 0.764 141 E CB 0.886 30.527 29.700 -0.098 0.000 1.227 141 E HN 0.662 nan 8.360 nan 0.000 0.421 142 G N 4.575 113.181 108.800 -0.323 0.000 2.970 142 G HA2 -0.208 3.753 3.960 0.002 0.000 0.249 142 G HA3 -0.208 3.753 3.960 0.002 0.000 0.249 142 G C -0.307 174.448 174.900 -0.242 0.000 1.113 142 G CA -0.425 44.535 45.100 -0.234 0.000 1.119 142 G HN 0.601 nan 8.290 nan 0.000 0.552 143 I N 0.582 120.973 120.570 -0.299 0.000 2.308 143 I HA 0.344 4.515 4.170 0.002 0.000 0.293 143 I C 0.745 176.812 176.117 -0.083 0.000 1.078 143 I CA -0.603 60.596 61.300 -0.168 0.000 1.292 143 I CB 0.439 38.381 38.000 -0.097 0.000 1.423 143 I HN 0.382 nan 8.210 nan 0.000 0.493 144 E N 4.064 124.229 120.200 -0.058 0.000 2.279 144 E HA 0.112 4.463 4.350 0.002 0.000 0.199 144 E C 0.353 176.946 176.600 -0.011 0.000 0.893 144 E CA 0.362 56.743 56.400 -0.032 0.000 0.978 144 E CB 0.528 30.208 29.700 -0.035 0.000 0.964 144 E HN 0.529 nan 8.360 nan 0.000 0.486 145 S N 0.190 115.883 115.700 -0.010 0.000 2.552 145 S HA 0.353 4.824 4.470 0.002 0.000 0.183 145 S C -0.569 174.034 174.600 0.006 0.000 0.841 145 S CA 0.065 58.268 58.200 0.005 0.000 1.048 145 S CB 0.023 63.226 63.200 0.005 0.000 1.714 145 S HN 0.230 nan 8.310 nan 0.000 0.488 146 G N 1.544 110.345 108.800 0.002 0.000 2.379 146 G HA2 0.640 4.601 3.960 0.002 0.000 0.327 146 G HA3 0.640 4.601 3.960 0.002 0.000 0.327 146 G C -0.301 174.628 174.900 0.048 0.000 1.145 146 G CA -0.657 44.447 45.100 0.007 0.000 0.905 146 G HN 0.521 nan 8.290 nan 0.000 0.466 147 I N 1.643 122.252 120.570 0.065 0.000 2.692 147 I HA 0.134 4.305 4.170 0.002 0.000 0.284 147 I C 1.260 177.478 176.117 0.168 0.000 1.159 147 I CA 0.295 61.653 61.300 0.098 0.000 1.423 147 I CB 1.285 39.331 38.000 0.077 0.000 1.380 147 I HN 0.704 nan 8.210 nan 0.000 0.580 148 S N 3.806 119.644 115.700 0.229 0.000 3.894 148 S HA 0.164 4.635 4.470 0.002 0.000 0.189 148 S C 1.190 176.057 174.600 0.444 0.000 1.096 148 S CA -0.516 57.962 58.200 0.463 0.000 1.481 148 S CB 0.126 63.597 63.200 0.451 0.000 1.321 148 S HN 0.564 nan 8.310 nan 0.000 0.828 149 E N 1.162 121.558 120.200 0.327 0.000 2.164 149 E HA -0.210 4.141 4.350 0.002 0.000 0.206 149 E C 0.847 177.379 176.600 -0.113 0.000 1.032 149 E CA 1.640 57.956 56.400 -0.139 0.000 0.832 149 E CB -0.435 29.241 29.700 -0.040 0.000 0.742 149 E HN 0.519 nan 8.360 nan 0.000 0.460 150 Q N -0.998 118.814 119.800 0.019 0.000 2.414 150 Q HA 0.219 4.560 4.340 0.002 0.000 0.286 150 Q C 0.626 176.675 176.000 0.082 0.000 0.941 150 Q CA 0.298 56.129 55.803 0.047 0.000 0.951 150 Q CB 0.361 29.100 28.738 0.001 0.000 1.188 150 Q HN 0.215 nan 8.270 nan 0.000 0.418 151 A N -0.416 122.449 122.820 0.076 0.000 2.208 151 A HA -0.026 4.295 4.320 0.002 0.000 0.209 151 A C 1.827 179.494 177.584 0.137 0.000 1.161 151 A CA 0.795 52.911 52.037 0.131 0.000 0.782 151 A CB -0.332 18.797 19.000 0.215 0.000 0.816 151 A HN 0.423 nan 8.150 nan 0.000 0.477 152 V N -2.297 117.701 119.914 0.140 0.000 2.688 152 V HA -0.172 3.949 4.120 0.002 0.000 0.256 152 V C 2.282 178.571 176.094 0.325 0.000 1.084 152 V CA 1.834 64.280 62.300 0.242 0.000 1.103 152 V CB -1.509 30.491 31.823 0.296 0.000 0.688 152 V HN 0.497 nan 8.190 nan 0.000 0.480 153 A N 0.684 123.639 122.820 0.225 0.000 1.927 153 A HA -0.299 4.022 4.320 0.002 0.000 0.220 153 A C 2.165 179.838 177.584 0.148 0.000 1.185 153 A CA 2.643 54.786 52.037 0.177 0.000 0.639 153 A CB -0.672 18.397 19.000 0.116 0.000 0.820 153 A HN 0.576 nan 8.150 nan 0.000 0.451 154 K N -1.655 118.830 120.400 0.142 0.000 2.155 154 K HA 0.072 4.393 4.320 0.002 0.000 0.203 154 K C 1.479 178.123 176.600 0.073 0.000 1.052 154 K CA 1.059 57.406 56.287 0.100 0.000 0.948 154 K CB -0.410 32.157 32.500 0.112 0.000 0.728 154 K HN 0.564 nan 8.250 nan 0.000 0.448 155 F N -0.500 119.441 119.950 -0.016 0.000 2.147 155 F HA 0.185 4.713 4.527 0.001 0.000 0.291 155 F C 0.100 175.766 175.800 -0.224 0.000 1.093 155 F CA 0.626 58.529 58.000 -0.161 0.000 1.263 155 F CB 0.289 39.133 39.000 -0.260 0.000 1.036 155 F HN -0.213 nan 8.300 nan 0.000 0.481 156 F N 0.453 120.468 119.950 0.109 0.000 2.443 156 F HA 0.232 4.760 4.527 0.002 0.000 0.335 156 F C 1.579 177.386 175.800 0.012 0.000 1.104 156 F CA -0.296 57.727 58.000 0.040 0.000 1.013 156 F CB 1.363 40.498 39.000 0.225 0.000 1.136 156 F HN -0.072 nan 8.300 nan 0.000 0.470 157 S N 1.636 117.427 115.700 0.152 0.000 2.419 157 S HA 0.307 4.778 4.470 0.002 0.000 0.233 157 S C 0.579 175.236 174.600 0.095 0.000 1.016 157 S CA 0.598 58.842 58.200 0.074 0.000 0.974 157 S CB -0.185 63.029 63.200 0.024 0.000 0.786 157 S HN 0.884 nan 8.310 nan 0.000 0.492 158 A N -0.845 122.056 122.820 0.136 0.000 2.583 158 A HA 0.704 5.025 4.320 0.002 0.000 0.292 158 A C -0.661 176.979 177.584 0.094 0.000 1.045 158 A CA -0.498 51.595 52.037 0.094 0.000 0.672 158 A CB 0.701 19.735 19.000 0.058 0.000 1.283 158 A HN 0.356 nan 8.150 nan 0.000 0.419 159 S N -1.365 114.368 115.700 0.057 0.000 2.661 159 S HA 0.675 5.146 4.470 0.002 0.000 0.268 159 S C -1.462 173.154 174.600 0.026 0.000 1.162 159 S CA -0.130 58.085 58.200 0.024 0.000 0.817 159 S CB 1.420 64.617 63.200 -0.006 0.000 1.141 159 S HN 1.944 nan 8.310 nan 0.000 0.477 160 C N 2.406 121.724 119.300 0.030 0.000 2.383 160 C HA 0.793 5.254 4.460 0.002 0.000 0.330 160 C C -1.331 173.656 174.990 -0.005 0.000 1.168 160 C CA -0.078 58.967 59.018 0.046 0.000 1.374 160 C CB -0.906 26.899 27.740 0.108 0.000 2.014 160 C HN 0.606 nan 8.230 nan 0.000 0.439 161 V N 8.609 128.470 119.914 -0.087 0.000 2.357 161 V HA 0.369 4.490 4.120 0.002 0.000 0.281 161 V C -2.219 173.788 176.094 -0.144 0.000 1.015 161 V CA -1.217 60.970 62.300 -0.188 0.000 0.827 161 V CB 1.568 33.190 31.823 -0.335 0.000 1.018 161 V HN 0.727 nan 8.190 nan 0.000 0.432 162 P HA 0.219 nan 4.420 nan 0.000 0.265 162 P C 1.033 178.255 177.300 -0.128 0.000 1.193 162 P CA 1.176 64.227 63.100 -0.083 0.000 0.765 162 P CB 0.710 32.384 31.700 -0.044 0.000 0.823 163 G N 1.674 110.408 108.800 -0.110 0.000 2.153 163 G HA2 -0.133 3.828 3.960 0.002 0.000 0.252 163 G HA3 -0.133 3.828 3.960 0.002 0.000 0.252 163 G C 0.312 175.119 174.900 -0.155 0.000 0.994 163 G CA 0.008 45.037 45.100 -0.119 0.000 0.698 163 G HN 0.840 nan 8.290 nan 0.000 0.521 164 A N -0.058 122.660 122.820 -0.170 0.000 2.290 164 A HA 0.825 5.146 4.320 0.002 0.000 0.310 164 A C 1.004 178.513 177.584 -0.124 0.000 1.202 164 A CA 0.732 52.655 52.037 -0.190 0.000 0.837 164 A CB 0.850 19.707 19.000 -0.238 0.000 1.139 164 A HN 1.340 nan 8.150 nan 0.000 0.509 165 T N -0.285 114.201 114.554 -0.112 0.000 3.337 165 T HA 0.285 4.636 4.350 0.002 0.000 0.299 165 T C 0.517 175.178 174.700 -0.065 0.000 0.998 165 T CA 0.058 62.112 62.100 -0.077 0.000 0.948 165 T CB -0.434 68.394 68.868 -0.067 0.000 1.170 165 T HN 0.609 nan 8.240 nan 0.000 0.508 166 I N -2.473 118.053 120.570 -0.073 0.000 4.327 166 I HA 0.529 4.700 4.170 0.002 0.000 0.331 166 I C 0.040 176.138 176.117 -0.032 0.000 1.348 166 I CA -0.302 60.968 61.300 -0.050 0.000 1.152 166 I CB -0.261 37.706 38.000 -0.056 0.000 1.151 166 I HN 0.051 nan 8.210 nan 0.000 0.410 167 E N 0.636 120.813 120.200 -0.038 0.000 2.433 167 E HA 0.465 4.815 4.350 0.002 0.000 0.264 167 E C 0.024 176.612 176.600 -0.020 0.000 0.960 167 E CA -0.267 56.122 56.400 -0.018 0.000 0.866 167 E CB 1.947 31.642 29.700 -0.007 0.000 1.615 167 E HN -0.149 nan 8.360 nan 0.000 0.442 168 Q N -0.124 119.673 119.800 -0.005 0.000 2.445 168 Q HA 0.206 4.547 4.340 0.002 0.000 0.257 168 Q C 1.282 177.285 176.000 0.004 0.000 0.806 168 Q CA 0.398 56.198 55.803 -0.006 0.000 0.987 168 Q CB 0.426 29.163 28.738 -0.002 0.000 1.248 168 Q HN 0.369 nan 8.270 nan 0.000 0.542 169 K N 0.878 121.290 120.400 0.019 0.000 2.209 169 K HA -0.009 4.312 4.320 0.002 0.000 0.204 169 K C 1.980 178.599 176.600 0.032 0.000 1.048 169 K CA 0.842 57.148 56.287 0.032 0.000 0.940 169 K CB 0.016 32.547 32.500 0.052 0.000 0.729 169 K HN 0.141 nan 8.250 nan 0.000 0.451 170 L N 0.293 121.527 121.223 0.018 0.000 2.275 170 L HA -0.160 4.181 4.340 0.002 0.000 0.215 170 L C 1.977 178.830 176.870 -0.028 0.000 1.119 170 L CA 0.648 55.482 54.840 -0.010 0.000 0.790 170 L CB -0.517 41.515 42.059 -0.046 0.000 0.919 170 L HN 0.321 nan 8.230 nan 0.000 0.443 171 C N -1.610 117.677 119.300 -0.021 0.000 2.735 171 C HA 0.082 4.543 4.460 0.002 0.000 0.271 171 C C 2.707 177.699 174.990 0.003 0.000 1.281 171 C CA -0.565 58.441 59.018 -0.020 0.000 1.719 171 C CB -0.549 27.172 27.740 -0.030 0.000 2.024 171 C HN 0.449 nan 8.230 nan 0.000 0.566 172 R N 1.560 122.068 120.500 0.013 0.000 2.094 172 R HA -0.158 4.183 4.340 0.002 0.000 0.239 172 R C 1.854 178.177 176.300 0.038 0.000 1.137 172 R CA 1.614 57.726 56.100 0.021 0.000 0.943 172 R CB -0.147 30.168 30.300 0.026 0.000 0.850 172 R HN 0.469 nan 8.270 nan 0.000 0.433 173 Q N -0.352 119.485 119.800 0.063 0.000 2.373 173 Q HA 0.049 4.390 4.340 0.002 0.000 0.206 173 Q C -0.167 175.955 176.000 0.203 0.000 0.942 173 Q CA 0.168 56.038 55.803 0.113 0.000 0.953 173 Q CB 0.010 28.806 28.738 0.097 0.000 1.022 173 Q HN 0.327 nan 8.270 nan 0.000 0.502 174 C N 2.217 121.586 119.300 0.114 0.000 2.514 174 C HA 0.305 4.765 4.460 0.002 0.000 0.392 174 C C 0.953 175.854 174.990 -0.150 0.000 1.294 174 C CA -1.150 57.915 59.018 0.079 0.000 1.957 174 C CB 0.053 27.804 27.740 0.019 0.000 2.541 174 C HN 0.269 nan 8.230 nan 0.000 0.569 175 K N 2.029 122.065 120.400 -0.607 0.000 2.237 175 K HA 0.561 4.881 4.320 0.002 0.000 0.270 175 K C 0.784 177.159 176.600 -0.375 0.000 1.015 175 K CA 0.823 56.760 56.287 -0.584 0.000 0.949 175 K CB 0.523 32.426 32.500 -0.995 0.000 0.976 175 K HN 1.050 nan 8.250 nan 0.000 0.472 176 G N 3.061 111.722 108.800 -0.231 0.000 2.174 176 G HA2 -0.156 3.805 3.960 0.002 0.000 0.070 176 G HA3 -0.156 3.805 3.960 0.002 0.000 0.070 176 G C -0.513 174.327 174.900 -0.101 0.000 1.120 176 G CA 0.032 45.038 45.100 -0.156 0.000 1.194 176 G HN 0.604 nan 8.290 nan 0.000 0.435 177 D N -0.383 119.968 120.400 -0.082 0.000 2.685 177 D HA 0.668 5.309 4.640 0.002 0.000 0.257 177 D C 1.770 178.039 176.300 -0.051 0.000 1.472 177 D CA 2.060 56.025 54.000 -0.059 0.000 1.125 177 D CB 0.317 41.087 40.800 -0.050 0.000 0.969 177 D HN 1.093 nan 8.370 nan 0.000 0.281 178 A N -0.837 121.954 122.820 -0.047 0.000 1.547 178 A HA 0.106 4.427 4.320 0.002 0.000 0.206 178 A C 1.556 179.116 177.584 -0.040 0.000 1.773 178 A CA 0.604 52.618 52.037 -0.039 0.000 1.530 178 A CB -0.513 18.469 19.000 -0.030 0.000 1.435 178 A HN 0.081 nan 8.150 nan 0.000 0.420 179 K N 0.628 121.006 120.400 -0.037 0.000 2.026 179 K HA -0.131 4.190 4.320 0.002 0.000 0.208 179 K C 1.897 178.471 176.600 -0.043 0.000 1.048 179 K CA 2.503 58.768 56.287 -0.036 0.000 0.929 179 K CB -0.217 32.264 32.500 -0.032 0.000 0.713 179 K HN 0.631 nan 8.250 nan 0.000 0.439 180 T N -0.694 113.831 114.554 -0.048 0.000 3.055 180 T HA -0.047 4.304 4.350 0.002 0.000 0.265 180 T C 1.540 176.200 174.700 -0.066 0.000 1.111 180 T CA 1.007 63.074 62.100 -0.054 0.000 1.118 180 T CB -0.175 68.659 68.868 -0.056 0.000 0.909 180 T HN 0.396 nan 8.240 nan 0.000 0.501 181 K N 0.320 120.676 120.400 -0.073 0.000 2.209 181 K HA 0.047 4.368 4.320 0.002 0.000 0.204 181 K C 1.627 178.187 176.600 -0.066 0.000 1.048 181 K CA 0.978 57.212 56.287 -0.090 0.000 0.940 181 K CB -0.628 31.817 32.500 -0.092 0.000 0.729 181 K HN 0.332 nan 8.250 nan 0.000 0.451 182 C N 2.136 121.403 119.300 -0.055 0.000 2.470 182 C HA 0.430 4.891 4.460 0.002 0.000 0.311 182 C C -0.110 174.845 174.990 -0.058 0.000 1.387 182 C CA -1.001 57.985 59.018 -0.052 0.000 1.783 182 C CB -1.545 26.163 27.740 -0.054 0.000 2.416 182 C HN 0.381 nan 8.230 nan 0.000 0.558 183 L N 0.894 122.084 121.223 -0.055 0.000 2.399 183 L HA 0.380 4.721 4.340 0.002 0.000 0.266 183 L C 1.566 178.404 176.870 -0.053 0.000 1.114 183 L CA -0.403 54.405 54.840 -0.053 0.000 0.804 183 L CB 0.545 42.576 42.059 -0.048 0.000 1.146 183 L HN 0.270 nan 8.230 nan 0.000 0.451 184 R N 1.353 121.820 120.500 -0.055 0.000 2.261 184 R HA -0.159 4.182 4.340 0.002 0.000 0.236 184 R C 0.653 176.927 176.300 -0.044 0.000 1.141 184 R CA 1.392 57.458 56.100 -0.056 0.000 1.001 184 R CB -0.236 30.031 30.300 -0.056 0.000 0.866 184 R HN 0.694 nan 8.270 nan 0.000 0.468 185 N N -0.833 117.844 118.700 -0.038 0.000 2.171 185 N HA 0.007 4.748 4.740 0.002 0.000 0.212 185 N C 0.464 175.955 175.510 -0.032 0.000 1.184 185 N CA 0.059 53.091 53.050 -0.030 0.000 0.888 185 N CB -0.054 38.416 38.487 -0.027 0.000 1.038 185 N HN -0.024 nan 8.380 nan 0.000 0.517 186 G N 2.412 111.188 108.800 -0.040 0.000 2.225 186 G HA2 0.104 4.065 3.960 0.002 0.000 0.245 186 G HA3 0.104 4.065 3.960 0.002 0.000 0.245 186 G C -1.093 173.778 174.900 -0.048 0.000 1.249 186 G CA -0.669 44.398 45.100 -0.055 0.000 0.919 186 G HN 0.101 nan 8.290 nan 0.000 0.486 187 P HA -0.145 nan 4.420 nan 0.000 0.226 187 P C 0.370 177.701 177.300 0.050 0.000 1.146 187 P CA 0.853 63.924 63.100 -0.048 0.000 0.773 187 P CB 0.222 31.863 31.700 -0.098 0.000 0.772 188 Y N 0.583 120.862 120.300 -0.036 0.000 2.470 188 Y HA 0.113 4.664 4.550 0.002 0.000 0.284 188 Y C 1.565 177.442 175.900 -0.038 0.000 1.188 188 Y CA -1.154 56.925 58.100 -0.036 0.000 1.269 188 Y CB -0.896 37.542 38.460 -0.037 0.000 1.094 188 Y HN 0.013 nan 8.280 nan 0.000 0.518 189 S N -1.052 114.707 115.700 0.098 0.000 2.652 189 S HA 0.685 5.156 4.470 0.002 0.000 0.270 189 S C 0.823 175.415 174.600 -0.014 0.000 1.243 189 S CA -0.070 58.141 58.200 0.018 0.000 0.999 189 S CB 1.662 64.856 63.200 -0.011 0.000 0.973 189 S HN 0.648 nan 8.310 nan 0.000 0.544 190 G N 0.975 109.719 108.800 -0.094 0.000 2.698 190 G HA2 -0.259 3.702 3.960 0.002 0.000 0.233 190 G HA3 -0.259 3.702 3.960 0.002 0.000 0.233 190 G C -0.024 174.750 174.900 -0.210 0.000 1.352 190 G CA 0.394 45.379 45.100 -0.192 0.000 0.879 190 G HN 0.807 nan 8.290 nan 0.000 0.567 191 Y N 0.686 120.993 120.300 0.011 0.000 2.079 191 Y HA -0.081 4.470 4.550 0.001 0.000 0.267 191 Y C 3.483 179.395 175.900 0.021 0.000 1.104 191 Y CA 2.494 60.595 58.100 0.001 0.000 1.086 191 Y CB -1.120 37.321 38.460 -0.033 0.000 0.989 191 Y HN 0.538 nan 8.280 nan 0.000 0.477 192 S N -0.004 115.810 115.700 0.190 0.000 2.400 192 S HA -0.303 4.168 4.470 0.002 0.000 0.234 192 S C 2.269 176.951 174.600 0.137 0.000 1.049 192 S CA 1.356 59.647 58.200 0.150 0.000 1.039 192 S CB -1.295 61.969 63.200 0.107 0.000 0.856 192 S HN 0.698 nan 8.310 nan 0.000 0.465 193 G N 1.288 110.146 108.800 0.098 0.000 2.414 193 G HA2 0.013 3.973 3.960 0.002 0.000 0.215 193 G HA3 0.013 3.973 3.960 0.002 0.000 0.215 193 G C 1.600 176.505 174.900 0.008 0.000 1.188 193 G CA 0.830 45.992 45.100 0.105 0.000 0.783 193 G HN 0.626 nan 8.290 nan 0.000 0.537 194 A N 0.299 123.114 122.820 -0.008 0.000 1.940 194 A HA 0.021 4.342 4.320 0.002 0.000 0.219 194 A C 2.178 179.697 177.584 -0.108 0.000 1.176 194 A CA 1.707 53.695 52.037 -0.082 0.000 0.631 194 A CB -0.560 18.421 19.000 -0.033 0.000 0.814 194 A HN 0.388 nan 8.150 nan 0.000 0.446 195 F N 0.678 120.540 119.950 -0.146 0.000 2.102 195 F HA -0.158 4.369 4.527 0.001 0.000 0.298 195 F C 2.355 178.034 175.800 -0.202 0.000 1.105 195 F CA 2.160 60.047 58.000 -0.189 0.000 1.239 195 F CB -0.727 38.166 39.000 -0.179 0.000 0.991 195 F HN 0.321 nan 8.300 nan 0.000 0.474 196 Q N 0.355 119.932 119.800 -0.372 0.000 2.135 196 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 196 Q C 2.541 178.245 176.000 -0.494 0.000 0.981 196 Q CA 2.128 57.676 55.803 -0.424 0.000 0.856 196 Q CB -1.433 27.262 28.738 -0.071 0.000 0.902 196 Q HN 0.588 nan 8.270 nan 0.000 0.425 197 C N -0.568 118.297 119.300 -0.726 0.000 2.385 197 C HA -0.186 4.274 4.460 0.002 0.000 0.275 197 C C 2.557 177.223 174.990 -0.541 0.000 1.207 197 C CA 1.271 59.642 59.018 -1.079 0.000 1.760 197 C CB -1.383 25.584 27.740 -1.288 0.000 2.051 197 C HN 0.722 nan 8.230 nan 0.000 0.467 198 L N 1.394 122.337 121.223 -0.467 0.000 2.046 198 L HA -0.082 4.259 4.340 0.002 0.000 0.208 198 L C 2.618 179.314 176.870 -0.290 0.000 1.077 198 L CA 2.412 57.068 54.840 -0.307 0.000 0.747 198 L CB -0.959 40.943 42.059 -0.262 0.000 0.896 198 L HN 0.415 nan 8.230 nan 0.000 0.432 199 K N -0.960 119.133 120.400 -0.513 0.000 2.283 199 K HA -0.138 4.183 4.320 0.002 0.000 0.202 199 K C 0.794 177.288 176.600 -0.176 0.000 1.048 199 K CA 1.207 57.285 56.287 -0.349 0.000 0.948 199 K CB -0.029 32.120 32.500 -0.585 0.000 0.742 199 K HN 0.396 nan 8.250 nan 0.000 0.458 200 D N -0.065 120.227 120.400 -0.180 0.000 2.319 200 D HA 0.049 4.690 4.640 0.002 0.000 0.230 200 D C 0.700 176.976 176.300 -0.040 0.000 1.094 200 D CA 0.701 54.664 54.000 -0.061 0.000 0.856 200 D CB 0.416 41.235 40.800 0.031 0.000 0.915 200 D HN 0.441 nan 8.370 nan 0.000 0.517 201 G N 1.809 110.573 108.800 -0.061 0.000 2.233 201 G HA2 -0.348 3.613 3.960 0.002 0.000 0.270 201 G HA3 -0.348 3.613 3.960 0.002 0.000 0.270 201 G C 1.080 175.967 174.900 -0.022 0.000 1.011 201 G CA 0.233 45.318 45.100 -0.026 0.000 0.762 201 G HN 0.307 nan 8.290 nan 0.000 0.511 202 K N 0.040 120.407 120.400 -0.056 0.000 2.417 202 K HA 0.285 4.606 4.320 0.002 0.000 0.196 202 K C 1.373 177.933 176.600 -0.066 0.000 1.023 202 K CA 0.704 56.970 56.287 -0.035 0.000 1.122 202 K CB 0.779 33.275 32.500 -0.006 0.000 0.850 202 K HN 0.523 nan 8.250 nan 0.000 0.521 203 G N -0.046 108.707 108.800 -0.078 0.000 2.975 203 G HA2 0.230 4.191 3.960 0.002 0.000 0.291 203 G HA3 0.230 4.191 3.960 0.002 0.000 0.291 203 G C -0.693 174.201 174.900 -0.010 0.000 1.334 203 G CA -0.342 44.717 45.100 -0.068 0.000 0.843 203 G HN -0.119 nan 8.290 nan 0.000 0.548 204 D N -1.443 118.965 120.400 0.013 0.000 2.399 204 D HA 0.180 4.821 4.640 0.002 0.000 0.269 204 D C 0.243 176.664 176.300 0.201 0.000 1.105 204 D CA 0.696 54.787 54.000 0.152 0.000 0.844 204 D CB 1.824 42.692 40.800 0.112 0.000 1.372 204 D HN 0.430 nan 8.370 nan 0.000 0.517 205 V N -0.564 119.333 119.914 -0.027 0.000 2.711 205 V HA 0.864 4.985 4.120 0.002 0.000 0.304 205 V C -0.834 174.999 176.094 -0.434 0.000 1.097 205 V CA -1.426 60.724 62.300 -0.249 0.000 0.906 205 V CB 1.612 33.135 31.823 -0.501 0.000 1.015 205 V HN 0.014 nan 8.190 nan 0.000 0.427 206 A N 4.121 126.714 122.820 -0.378 0.000 2.271 206 A HA 0.864 5.185 4.320 0.002 0.000 0.317 206 A C -0.888 176.449 177.584 -0.412 0.000 1.245 206 A CA -0.351 51.498 52.037 -0.314 0.000 0.857 206 A CB 0.378 19.306 19.000 -0.120 0.000 1.175 206 A HN 0.744 nan 8.150 nan 0.000 0.512 207 F N 3.131 122.879 119.950 -0.336 0.000 2.438 207 F HA 0.406 4.933 4.527 0.001 0.000 0.360 207 F C 0.879 176.573 175.800 -0.177 0.000 1.118 207 F CA 0.344 58.123 58.000 -0.367 0.000 1.164 207 F CB 0.892 39.551 39.000 -0.569 0.000 1.131 207 F HN 0.526 nan 8.300 nan 0.000 0.527 208 V N 0.713 120.672 119.914 0.076 0.000 3.204 208 V HA 0.649 4.770 4.120 0.002 0.000 0.308 208 V C -0.658 175.568 176.094 0.221 0.000 1.324 208 V CA -1.383 61.030 62.300 0.188 0.000 1.042 208 V CB 1.649 33.552 31.823 0.134 0.000 1.167 208 V HN 0.500 nan 8.190 nan 0.000 0.478 209 K N -0.151 120.360 120.400 0.184 0.000 2.106 209 K HA 0.455 4.776 4.320 0.002 0.000 0.246 209 K C 1.263 177.880 176.600 0.028 0.000 0.987 209 K CA 0.039 56.369 56.287 0.072 0.000 0.904 209 K CB 0.975 33.315 32.500 -0.267 0.000 1.071 209 K HN 0.914 nan 8.250 nan 0.000 0.453 210 H N 0.803 119.849 119.070 -0.041 0.000 2.319 210 H HA -0.154 4.403 4.556 0.001 0.000 0.297 210 H C 1.264 176.415 175.328 -0.295 0.000 1.097 210 H CA 2.441 58.375 56.048 -0.190 0.000 1.285 210 H CB -1.408 28.151 29.762 -0.338 0.000 1.368 210 H HN 0.809 nan 8.280 nan 0.000 0.495 211 T N -0.927 112.964 114.554 -1.103 0.000 2.929 211 T HA -0.130 4.221 4.350 0.002 0.000 0.271 211 T C 1.850 176.258 174.700 -0.487 0.000 1.085 211 T CA 1.655 63.265 62.100 -0.816 0.000 1.125 211 T CB -1.048 67.370 68.868 -0.749 0.000 0.874 211 T HN 0.461 nan 8.240 nan 0.000 0.494 212 T N 2.210 116.507 114.554 -0.428 0.000 2.685 212 T HA -0.124 4.227 4.350 0.002 0.000 0.268 212 T C 2.076 176.479 174.700 -0.495 0.000 1.034 212 T CA 1.436 63.315 62.100 -0.369 0.000 1.149 212 T CB -0.739 67.965 68.868 -0.274 0.000 0.860 212 T HN 0.346 nan 8.240 nan 0.000 0.449 213 V N 1.040 120.641 119.914 -0.522 0.000 2.515 213 V HA -0.146 3.975 4.120 0.002 0.000 0.250 213 V C 2.619 178.476 176.094 -0.396 0.000 1.058 213 V CA 1.532 63.469 62.300 -0.605 0.000 1.064 213 V CB -0.684 30.879 31.823 -0.434 0.000 0.675 213 V HN 0.329 nan 8.190 nan 0.000 0.461 214 Q N 0.257 119.871 119.800 -0.310 0.000 2.119 214 Q HA -0.162 4.178 4.340 0.002 0.000 0.201 214 Q C 2.175 178.055 176.000 -0.200 0.000 0.972 214 Q CA 1.664 57.334 55.803 -0.221 0.000 0.847 214 Q CB -0.149 28.464 28.738 -0.209 0.000 0.903 214 Q HN 0.704 nan 8.270 nan 0.000 0.433 215 E N -0.747 119.311 120.200 -0.236 0.000 2.106 215 E HA -0.131 4.220 4.350 0.002 0.000 0.192 215 E C 1.425 177.948 176.600 -0.128 0.000 0.984 215 E CA 1.259 57.553 56.400 -0.176 0.000 0.806 215 E CB 0.027 29.614 29.700 -0.189 0.000 0.750 215 E HN 0.392 nan 8.360 nan 0.000 0.458 216 N N -0.572 118.021 118.700 -0.179 0.000 2.439 216 N HA 0.073 4.814 4.740 0.002 0.000 0.176 216 N C 0.554 176.046 175.510 -0.030 0.000 1.029 216 N CA 0.821 53.833 53.050 -0.063 0.000 0.886 216 N CB 0.724 39.214 38.487 0.004 0.000 1.057 216 N HN 0.008 nan 8.380 nan 0.000 0.437 217 A N 0.288 123.033 122.820 -0.124 0.000 2.643 217 A HA 0.301 4.622 4.320 0.002 0.000 0.295 217 A C -1.760 175.821 177.584 -0.004 0.000 1.065 217 A CA -0.678 51.355 52.037 -0.006 0.000 0.986 217 A CB 0.091 19.119 19.000 0.046 0.000 1.212 217 A HN 0.031 nan 8.150 nan 0.000 0.516 218 P HA -0.179 nan 4.420 nan 0.000 0.229 218 P C 0.620 177.916 177.300 -0.007 0.000 1.150 218 P CA 1.171 64.249 63.100 -0.037 0.000 0.765 218 P CB 0.335 32.006 31.700 -0.049 0.000 0.783 219 E N 1.185 121.395 120.200 0.017 0.000 2.033 219 E HA -0.128 4.223 4.350 0.002 0.000 0.189 219 E C 1.562 178.186 176.600 0.039 0.000 0.979 219 E CA 1.042 57.458 56.400 0.027 0.000 0.802 219 E CB -0.376 29.345 29.700 0.035 0.000 0.763 219 E HN 0.523 nan 8.360 nan 0.000 0.449 220 E N 1.704 121.952 120.200 0.079 0.000 2.585 220 E HA 0.070 4.420 4.350 0.002 0.000 0.206 220 E C 1.052 177.747 176.600 0.159 0.000 1.007 220 E CA -0.204 56.255 56.400 0.099 0.000 1.028 220 E CB 0.090 29.873 29.700 0.138 0.000 1.087 220 E HN 0.171 nan 8.360 nan 0.000 0.455 221 K N 1.769 122.243 120.400 0.123 0.000 2.103 221 K HA -0.230 4.090 4.320 0.002 0.000 0.207 221 K C 1.369 178.037 176.600 0.112 0.000 1.048 221 K CA 1.807 58.176 56.287 0.138 0.000 0.930 221 K CB -0.454 32.059 32.500 0.021 0.000 0.716 221 K HN 0.209 nan 8.250 nan 0.000 0.444 222 D N 1.364 121.786 120.400 0.037 0.000 2.403 222 D HA -0.179 4.462 4.640 0.002 0.000 0.227 222 D C 0.739 177.000 176.300 -0.065 0.000 0.995 222 D CA 0.900 54.896 54.000 -0.007 0.000 0.928 222 D CB 0.000 40.792 40.800 -0.013 0.000 0.887 222 D HN 0.566 nan 8.370 nan 0.000 0.529 223 E N -1.313 118.796 120.200 -0.152 0.000 2.472 223 E HA 0.072 4.423 4.350 0.002 0.000 0.196 223 E C -0.376 175.896 176.600 -0.547 0.000 1.033 223 E CA -0.096 56.087 56.400 -0.361 0.000 0.886 223 E CB 0.338 29.773 29.700 -0.442 0.000 0.944 223 E HN 0.276 nan 8.360 nan 0.000 0.492 224 Y N 0.654 120.960 120.300 0.010 0.000 2.528 224 Y HA 0.462 5.013 4.550 0.001 0.000 0.335 224 Y C 0.362 176.250 175.900 -0.020 0.000 1.093 224 Y CA -0.848 57.259 58.100 0.011 0.000 1.134 224 Y CB 1.439 39.911 38.460 0.021 0.000 1.253 224 Y HN -0.220 nan 8.280 nan 0.000 0.478 225 E N 0.792 121.078 120.200 0.143 0.000 2.446 225 E HA 0.589 4.940 4.350 0.002 0.000 0.276 225 E C -1.620 175.011 176.600 0.051 0.000 0.969 225 E CA -0.953 55.480 56.400 0.055 0.000 0.800 225 E CB 2.639 32.336 29.700 -0.006 0.000 1.341 225 E HN 0.404 nan 8.360 nan 0.000 0.460 226 L N 1.620 122.870 121.223 0.045 0.000 2.325 226 L HA 0.483 4.824 4.340 0.002 0.000 0.278 226 L C -0.687 176.226 176.870 0.071 0.000 1.023 226 L CA -0.922 53.964 54.840 0.077 0.000 0.811 226 L CB 1.083 43.200 42.059 0.098 0.000 1.249 226 L HN 0.298 nan 8.230 nan 0.000 0.431 227 L N 3.613 124.919 121.223 0.138 0.000 2.321 227 L HA 0.383 4.724 4.340 0.002 0.000 0.272 227 L C -0.096 176.898 176.870 0.206 0.000 1.050 227 L CA -0.172 54.761 54.840 0.155 0.000 0.893 227 L CB 0.330 42.511 42.059 0.204 0.000 1.272 227 L HN 0.723 nan 8.230 nan 0.000 0.435 228 C N 2.146 121.486 119.300 0.068 0.000 2.459 228 C HA 0.330 4.791 4.460 0.002 0.000 0.374 228 C C 1.913 176.818 174.990 -0.140 0.000 1.241 228 C CA -1.127 57.862 59.018 -0.048 0.000 2.352 228 C CB 0.205 27.928 27.740 -0.027 0.000 2.490 228 C HN 0.853 nan 8.230 nan 0.000 0.583 229 L N 1.238 122.280 121.223 -0.302 0.000 2.450 229 L HA -0.077 4.264 4.340 0.002 0.000 0.224 229 L C 1.861 178.641 176.870 -0.150 0.000 1.149 229 L CA 1.258 55.902 54.840 -0.327 0.000 0.816 229 L CB -0.844 40.976 42.059 -0.398 0.000 0.932 229 L HN 0.819 nan 8.230 nan 0.000 0.449 230 D N -0.031 120.316 120.400 -0.088 0.000 2.325 230 D HA 0.067 4.708 4.640 0.002 0.000 0.225 230 D C 1.337 177.624 176.300 -0.022 0.000 1.096 230 D CA 0.496 54.471 54.000 -0.042 0.000 0.844 230 D CB 0.124 40.908 40.800 -0.026 0.000 0.925 230 D HN 0.251 nan 8.370 nan 0.000 0.513 231 G N -0.093 108.693 108.800 -0.023 0.000 2.160 231 G HA2 -0.221 3.740 3.960 0.002 0.000 0.244 231 G HA3 -0.221 3.740 3.960 0.002 0.000 0.244 231 G C 0.026 174.935 174.900 0.014 0.000 1.022 231 G CA 0.289 45.394 45.100 0.009 0.000 0.741 231 G HN 0.513 nan 8.290 nan 0.000 0.508 232 S N -1.335 114.368 115.700 0.004 0.000 2.667 232 S HA 0.872 5.343 4.470 0.002 0.000 0.292 232 S C -0.032 174.572 174.600 0.007 0.000 1.126 232 S CA -1.062 57.141 58.200 0.005 0.000 0.881 232 S CB 2.183 65.383 63.200 0.001 0.000 1.132 232 S HN 0.503 nan 8.310 nan 0.000 0.492 233 R N 0.193 120.693 120.500 -0.000 0.000 2.778 233 R HA 0.699 5.040 4.340 0.002 0.000 0.277 233 R C -1.008 175.295 176.300 0.005 0.000 0.977 233 R CA -0.668 55.431 56.100 -0.002 0.000 0.950 233 R CB 1.584 31.866 30.300 -0.029 0.000 1.165 233 R HN 0.601 nan 8.270 nan 0.000 0.474 234 Q N 0.873 120.682 119.800 0.015 0.000 2.391 234 Q HA 0.360 4.701 4.340 0.002 0.000 0.279 234 Q C -2.656 173.360 176.000 0.026 0.000 1.028 234 Q CA -2.100 53.715 55.803 0.019 0.000 0.836 234 Q CB 3.316 32.069 28.738 0.025 0.000 1.414 234 Q HN 0.295 nan 8.270 nan 0.000 0.397 235 P HA -0.047 nan 4.420 nan 0.000 0.270 235 P C 0.586 177.907 177.300 0.036 0.000 1.223 235 P CA -0.086 63.029 63.100 0.025 0.000 0.785 235 P CB 0.642 32.352 31.700 0.016 0.000 0.923 236 V N 1.208 121.137 119.914 0.025 0.000 2.257 236 V HA -0.311 3.810 4.120 0.002 0.000 0.257 236 V C 1.325 177.416 176.094 -0.005 0.000 1.077 236 V CA 2.400 64.699 62.300 -0.003 0.000 1.063 236 V CB -1.012 30.801 31.823 -0.017 0.000 0.664 236 V HN 0.608 nan 8.190 nan 0.000 0.450 237 D N -0.515 119.893 120.400 0.015 0.000 2.363 237 D HA 0.006 4.647 4.640 0.002 0.000 0.226 237 D C 1.668 178.085 176.300 0.195 0.000 1.020 237 D CA 0.611 54.649 54.000 0.063 0.000 0.892 237 D CB -0.020 40.804 40.800 0.041 0.000 0.900 237 D HN 0.429 nan 8.370 nan 0.000 0.531 238 S N 0.369 116.152 115.700 0.139 0.000 2.679 238 S HA -0.010 4.461 4.470 0.002 0.000 0.233 238 S C 1.224 175.883 174.600 0.097 0.000 0.951 238 S CA -0.549 57.708 58.200 0.095 0.000 0.973 238 S CB -0.492 62.735 63.200 0.045 0.000 0.778 238 S HN 0.383 nan 8.310 nan 0.000 0.477 239 Y N 2.197 122.424 120.300 -0.121 0.000 2.193 239 Y HA -0.062 4.489 4.550 0.001 0.000 0.285 239 Y C 1.422 177.147 175.900 -0.291 0.000 1.166 239 Y CA 0.747 58.738 58.100 -0.183 0.000 1.181 239 Y CB -0.959 37.346 38.460 -0.258 0.000 0.976 239 Y HN 0.109 nan 8.280 nan 0.000 0.520 240 K N 0.112 120.026 120.400 -0.811 0.000 2.442 240 K HA -0.012 4.309 4.320 0.002 0.000 0.198 240 K C 0.860 177.314 176.600 -0.244 0.000 1.042 240 K CA 1.409 57.251 56.287 -0.740 0.000 0.958 240 K CB -0.225 31.808 32.500 -0.778 0.000 0.766 240 K HN 0.625 nan 8.250 nan 0.000 0.474 241 T N -3.102 111.362 114.554 -0.149 0.000 3.145 241 T HA 0.173 4.524 4.350 0.002 0.000 0.281 241 T C 0.114 174.808 174.700 -0.011 0.000 1.003 241 T CA -0.560 61.507 62.100 -0.054 0.000 0.901 241 T CB 0.097 68.936 68.868 -0.047 0.000 1.112 241 T HN 0.076 nan 8.240 nan 0.000 0.535 242 C N 3.736 123.042 119.300 0.011 0.000 3.430 242 C HA 0.627 5.088 4.460 0.002 0.000 0.268 242 C C -1.273 173.797 174.990 0.133 0.000 1.101 242 C CA -0.827 58.224 59.018 0.056 0.000 1.286 242 C CB -1.577 26.198 27.740 0.060 0.000 1.795 242 C HN 0.771 nan 8.230 nan 0.000 0.569 243 N N 0.328 119.127 118.700 0.165 0.000 2.235 243 N HA 0.513 5.254 4.740 0.002 0.000 0.293 243 N C -0.189 175.471 175.510 0.251 0.000 1.083 243 N CA -0.837 52.395 53.050 0.302 0.000 0.801 243 N CB 0.671 39.422 38.487 0.440 0.000 1.559 243 N HN 0.308 nan 8.380 nan 0.000 0.472 244 W N 1.652 123.024 121.300 0.120 0.000 2.699 244 W HA 0.479 5.140 4.660 0.002 0.000 0.249 244 W C 0.265 176.799 176.519 0.025 0.000 1.280 244 W CA 1.210 58.599 57.345 0.075 0.000 1.345 244 W CB -0.327 29.184 29.460 0.086 0.000 1.128 244 W HN 0.967 nan 8.180 nan 0.000 0.642 245 A N -1.005 121.942 122.820 0.212 0.000 2.586 245 A HA 0.395 4.716 4.320 0.002 0.000 0.347 245 A C 0.624 178.211 177.584 0.005 0.000 0.785 245 A CA -0.281 51.791 52.037 0.057 0.000 0.574 245 A CB -0.054 18.956 19.000 0.017 0.000 1.568 245 A HN 0.047 nan 8.150 nan 0.000 0.382 246 R N -1.463 118.609 120.500 -0.713 0.000 3.492 246 R HA -0.138 4.203 4.340 0.002 0.000 0.481 246 R C -0.256 175.626 176.300 -0.697 0.000 0.932 246 R CA 1.171 56.807 56.100 -0.773 0.000 1.170 246 R CB -2.491 27.381 30.300 -0.714 0.000 1.892 246 R HN 1.602 nan 8.270 nan 0.000 0.493 247 V N 1.556 120.970 119.914 -0.832 0.000 2.267 247 V HA 0.499 4.620 4.120 0.002 0.000 0.254 247 V C 1.302 176.847 176.094 -0.915 0.000 1.144 247 V CA -0.152 61.651 62.300 -0.828 0.000 0.992 247 V CB 0.752 32.288 31.823 -0.478 0.000 1.199 247 V HN 0.326 nan 8.190 nan 0.000 0.493 248 A N 4.154 126.586 122.820 -0.647 0.000 2.598 248 A HA 0.440 4.761 4.320 0.002 0.000 0.239 248 A C 1.260 178.661 177.584 -0.306 0.000 1.032 248 A CA 0.571 52.274 52.037 -0.556 0.000 0.760 248 A CB -0.151 18.393 19.000 -0.759 0.000 0.946 248 A HN 1.590 nan 8.150 nan 0.000 0.512 249 A N 2.848 125.659 122.820 -0.015 0.000 2.677 249 A HA 0.022 4.343 4.320 0.002 0.000 0.238 249 A C 0.595 178.450 177.584 0.453 0.000 1.157 249 A CA 0.444 52.749 52.037 0.446 0.000 0.879 249 A CB -0.408 18.895 19.000 0.506 0.000 1.054 249 A HN 0.894 nan 8.150 nan 0.000 0.521 250 H N 0.026 119.368 119.070 0.453 0.000 3.046 250 H HA 0.267 4.824 4.556 0.002 0.000 0.303 250 H C 0.590 176.141 175.328 0.371 0.000 1.002 250 H CA 0.829 57.111 56.048 0.390 0.000 1.460 250 H CB 0.425 30.428 29.762 0.402 0.000 1.493 250 H HN 0.747 nan 8.280 nan 0.000 0.559 251 A N 5.094 128.154 122.820 0.401 0.000 2.260 251 A HA 0.303 4.624 4.320 0.002 0.000 0.308 251 A C 0.157 177.932 177.584 0.317 0.000 1.254 251 A CA -0.690 51.559 52.037 0.353 0.000 0.874 251 A CB 0.560 19.802 19.000 0.404 0.000 1.153 251 A HN 0.509 nan 8.150 nan 0.000 0.527 252 V N 3.793 123.900 119.914 0.322 0.000 2.572 252 V HA 0.307 4.428 4.120 0.002 0.000 0.291 252 V C 0.498 176.709 176.094 0.194 0.000 1.039 252 V CA 0.152 62.663 62.300 0.353 0.000 1.055 252 V CB 0.703 32.820 31.823 0.489 0.000 0.969 252 V HN 0.779 nan 8.190 nan 0.000 0.482 253 V N 2.318 122.313 119.914 0.136 0.000 2.960 253 V HA 1.099 5.220 4.120 0.002 0.000 0.315 253 V C -0.072 176.040 176.094 0.031 0.000 1.087 253 V CA -0.316 62.029 62.300 0.076 0.000 0.982 253 V CB 1.487 33.359 31.823 0.081 0.000 1.039 253 V HN 1.169 nan 8.190 nan 0.000 0.437 254 A N 2.006 124.842 122.820 0.026 0.000 2.524 254 A HA 0.782 5.103 4.320 0.002 0.000 0.303 254 A C -0.679 176.917 177.584 0.021 0.000 1.195 254 A CA -1.160 50.885 52.037 0.013 0.000 0.651 254 A CB 1.092 20.108 19.000 0.027 0.000 1.323 254 A HN 0.829 nan 8.150 nan 0.000 0.479 255 R N -0.085 120.428 120.500 0.020 0.000 2.490 255 R HA 0.265 4.606 4.340 0.002 0.000 0.278 255 R C 0.190 176.500 176.300 0.016 0.000 1.069 255 R CA 0.219 56.333 56.100 0.023 0.000 1.080 255 R CB 0.704 31.018 30.300 0.022 0.000 1.030 255 R HN 0.882 nan 8.270 nan 0.000 0.491 256 D N 1.373 121.779 120.400 0.012 0.000 2.084 256 D HA -0.126 4.515 4.640 0.002 0.000 0.196 256 D C -0.464 175.838 176.300 0.003 0.000 0.985 256 D CA 1.143 55.143 54.000 0.001 0.000 0.826 256 D CB 0.183 40.980 40.800 -0.005 0.000 0.978 256 D HN 0.553 nan 8.370 nan 0.000 0.456 257 D N 0.322 120.725 120.400 0.005 0.000 2.558 257 D HA 0.413 5.054 4.640 0.002 0.000 0.221 257 D C -0.752 175.555 176.300 0.012 0.000 1.143 257 D CA -0.124 53.879 54.000 0.005 0.000 1.010 257 D CB 0.848 41.650 40.800 0.003 0.000 1.068 257 D HN -0.095 nan 8.370 nan 0.000 0.511 258 S N 0.083 115.793 115.700 0.015 0.000 2.656 258 S HA 0.103 4.574 4.470 0.002 0.000 0.265 258 S C -0.624 173.995 174.600 0.032 0.000 1.132 258 S CA -1.162 57.051 58.200 0.023 0.000 0.819 258 S CB 0.627 63.842 63.200 0.025 0.000 1.119 258 S HN 0.455 nan 8.310 nan 0.000 0.476 259 K N 2.138 122.561 120.400 0.040 0.000 2.942 259 K HA 0.071 4.392 4.320 0.002 0.000 0.249 259 K C 1.587 178.236 176.600 0.080 0.000 0.911 259 K CA 0.774 57.094 56.287 0.055 0.000 1.100 259 K CB -1.218 31.313 32.500 0.052 0.000 0.952 259 K HN 0.634 nan 8.250 nan 0.000 0.467 260 I N -1.971 118.645 120.570 0.077 0.000 2.145 260 I HA -0.349 3.822 4.170 0.002 0.000 0.244 260 I C 0.991 177.205 176.117 0.162 0.000 1.075 260 I CA 1.663 63.027 61.300 0.107 0.000 1.332 260 I CB -0.501 37.538 38.000 0.065 0.000 1.033 260 I HN 0.080 nan 8.210 nan 0.000 0.410 261 D N 1.761 122.246 120.400 0.140 0.000 2.149 261 D HA -0.215 4.426 4.640 0.002 0.000 0.194 261 D C 1.838 178.263 176.300 0.209 0.000 1.001 261 D CA 1.905 56.016 54.000 0.186 0.000 0.849 261 D CB -0.223 40.654 40.800 0.127 0.000 0.939 261 D HN 0.504 nan 8.370 nan 0.000 0.449 262 D N -0.328 120.170 120.400 0.163 0.000 2.117 262 D HA -0.093 4.548 4.640 0.002 0.000 0.197 262 D C 2.214 178.645 176.300 0.219 0.000 0.987 262 D CA 0.625 54.720 54.000 0.159 0.000 0.829 262 D CB -0.223 40.648 40.800 0.118 0.000 0.961 262 D HN 0.335 nan 8.370 nan 0.000 0.460 263 I N -0.062 120.658 120.570 0.250 0.000 2.202 263 I HA -0.185 3.986 4.170 0.002 0.000 0.242 263 I C 2.602 178.964 176.117 0.407 0.000 1.091 263 I CA 0.791 62.298 61.300 0.345 0.000 1.368 263 I CB -0.437 37.765 38.000 0.336 0.000 1.058 263 I HN 0.146 nan 8.210 nan 0.000 0.410 264 W N 2.230 123.637 121.300 0.178 0.000 2.374 264 W HA -0.201 4.460 4.660 0.002 0.000 0.288 264 W C 2.260 178.850 176.519 0.118 0.000 1.218 264 W CA 1.429 58.852 57.345 0.129 0.000 1.245 264 W CB 0.018 29.516 29.460 0.064 0.000 1.126 264 W HN 0.114 nan 8.180 nan 0.000 0.545 265 S N 0.611 116.341 115.700 0.050 0.000 2.383 265 S HA -0.192 4.279 4.470 0.002 0.000 0.227 265 S C 1.384 175.962 174.600 -0.037 0.000 1.026 265 S CA 1.481 59.639 58.200 -0.070 0.000 0.981 265 S CB -0.821 62.417 63.200 0.064 0.000 0.818 265 S HN 0.397 nan 8.310 nan 0.000 0.472 266 F N 2.187 122.120 119.950 -0.029 0.000 2.098 266 F HA 0.010 4.538 4.527 0.001 0.000 0.294 266 F C 1.748 177.509 175.800 -0.065 0.000 1.107 266 F CA 0.870 58.862 58.000 -0.013 0.000 1.234 266 F CB -0.533 38.505 39.000 0.065 0.000 1.002 266 F HN 0.038 nan 8.300 nan 0.000 0.472 267 L N 1.171 122.324 121.223 -0.116 0.000 2.013 267 L HA -0.100 4.241 4.340 0.002 0.000 0.212 267 L C 2.804 179.393 176.870 -0.469 0.000 1.073 267 L CA 1.971 56.654 54.840 -0.261 0.000 0.753 267 L CB -1.882 40.201 42.059 0.040 0.000 0.890 267 L HN 0.349 nan 8.230 nan 0.000 0.432 268 G N -1.109 107.299 108.800 -0.653 0.000 2.672 268 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 268 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 268 G C 1.590 176.358 174.900 -0.219 0.000 1.238 268 G CA 1.171 45.886 45.100 -0.641 0.000 0.791 268 G HN 0.241 nan 8.290 nan 0.000 0.606 269 M N 1.229 120.710 119.600 -0.199 0.000 2.117 269 M HA -0.108 4.373 4.480 0.002 0.000 0.262 269 M C 2.836 178.972 176.300 -0.275 0.000 1.065 269 M CA 2.097 57.377 55.300 -0.034 0.000 1.114 269 M CB -0.761 31.782 32.600 -0.095 0.000 1.361 269 M HN 0.585 nan 8.290 nan 0.000 0.408 270 Q N 0.183 119.666 119.800 -0.528 0.000 2.084 270 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 270 Q C 1.787 177.527 176.000 -0.434 0.000 0.978 270 Q CA 2.298 57.750 55.803 -0.586 0.000 0.844 270 Q CB -1.320 26.850 28.738 -0.948 0.000 0.898 270 Q HN 0.387 nan 8.270 nan 0.000 0.426 271 A N 0.065 122.701 122.820 -0.308 0.000 2.084 271 A HA -0.141 4.180 4.320 0.002 0.000 0.221 271 A C 1.281 178.797 177.584 -0.113 0.000 1.161 271 A CA 1.558 53.502 52.037 -0.155 0.000 0.653 271 A CB -0.707 18.278 19.000 -0.024 0.000 0.802 271 A HN 0.858 nan 8.150 nan 0.000 0.457 272 Y N -4.483 115.711 120.300 -0.176 0.000 2.791 272 Y HA 0.428 4.979 4.550 0.002 0.000 0.263 272 Y C 1.404 177.238 175.900 -0.110 0.000 1.089 272 Y CA -0.029 58.005 58.100 -0.111 0.000 1.253 272 Y CB -0.500 37.913 38.460 -0.078 0.000 1.360 272 Y HN 0.029 nan 8.280 nan 0.000 0.569 273 S N 1.016 115.959 115.700 -1.262 0.000 2.395 273 S HA 0.111 4.582 4.470 0.002 0.000 0.225 273 S C 0.986 175.333 174.600 -0.423 0.000 1.027 273 S CA 1.049 58.815 58.200 -0.725 0.000 0.965 273 S CB -0.097 62.818 63.200 -0.474 0.000 0.812 273 S HN 0.422 nan 8.310 nan 0.000 0.482 274 L N 1.801 122.783 121.223 -0.402 0.000 3.108 274 L HA 0.427 4.768 4.340 0.002 0.000 0.251 274 L C 1.089 177.763 176.870 -0.326 0.000 1.315 274 L CA -0.650 54.007 54.840 -0.306 0.000 1.048 274 L CB 0.115 42.059 42.059 -0.191 0.000 1.432 274 L HN 0.209 nan 8.230 nan 0.000 0.543 275 G N 0.024 108.667 108.800 -0.262 0.000 2.624 275 G HA2 0.227 4.188 3.960 0.002 0.000 0.217 275 G HA3 0.227 4.188 3.960 0.002 0.000 0.217 275 G C 1.247 176.118 174.900 -0.047 0.000 1.506 275 G CA 0.216 45.223 45.100 -0.154 0.000 1.072 275 G HN -0.003 nan 8.290 nan 0.000 0.568 276 V N -0.937 119.042 119.914 0.109 0.000 2.568 276 V HA 0.028 4.149 4.120 0.002 0.000 0.253 276 V C 0.722 176.881 176.094 0.109 0.000 1.072 276 V CA 1.996 64.398 62.300 0.170 0.000 1.084 276 V CB -0.765 31.162 31.823 0.173 0.000 0.676 276 V HN 0.514 nan 8.190 nan 0.000 0.469 277 D N 0.001 120.433 120.400 0.053 0.000 2.542 277 D HA 0.355 4.996 4.640 0.002 0.000 0.252 277 D C -0.591 175.682 176.300 -0.044 0.000 1.222 277 D CA -0.177 53.842 54.000 0.031 0.000 0.895 277 D CB 1.544 42.362 40.800 0.031 0.000 1.207 277 D HN 0.190 nan 8.370 nan 0.000 0.558 278 T N 2.910 117.407 114.554 -0.094 0.000 2.795 278 T HA 0.170 4.521 4.350 0.002 0.000 0.282 278 T C 1.410 176.034 174.700 -0.126 0.000 0.980 278 T CA -0.461 61.516 62.100 -0.206 0.000 1.012 278 T CB 1.599 70.187 68.868 -0.466 0.000 0.936 278 T HN 0.338 nan 8.240 nan 0.000 0.457 279 T N 2.234 116.732 114.554 -0.095 0.000 2.869 279 T HA -0.063 4.288 4.350 0.002 0.000 0.270 279 T C 1.315 175.990 174.700 -0.042 0.000 1.082 279 T CA 1.581 63.652 62.100 -0.049 0.000 1.123 279 T CB 0.053 68.899 68.868 -0.038 0.000 0.856 279 T HN 0.531 nan 8.240 nan 0.000 0.499 280 S N -1.514 114.136 115.700 -0.083 0.000 4.274 280 S HA 0.228 4.699 4.470 0.002 0.000 0.171 280 S C 0.601 175.122 174.600 -0.132 0.000 1.154 280 S CA -0.315 57.851 58.200 -0.057 0.000 1.145 280 S CB 0.016 63.204 63.200 -0.019 0.000 1.986 280 S HN 0.186 nan 8.310 nan 0.000 0.795 281 D N -0.012 120.317 120.400 -0.119 0.000 2.525 281 D HA 0.341 4.982 4.640 0.002 0.000 0.248 281 D C -0.122 176.088 176.300 -0.150 0.000 1.000 281 D CA 0.054 53.999 54.000 -0.092 0.000 0.923 281 D CB 0.179 41.019 40.800 0.066 0.000 1.101 281 D HN 0.196 nan 8.370 nan 0.000 0.493 282 F N 1.904 121.675 119.950 -0.298 0.000 2.504 282 F HA 0.236 4.764 4.527 0.002 0.000 0.369 282 F C -0.026 175.519 175.800 -0.424 0.000 1.082 282 F CA -0.082 57.707 58.000 -0.351 0.000 1.216 282 F CB 0.255 38.732 39.000 -0.871 0.000 1.108 282 F HN -0.084 nan 8.300 nan 0.000 0.554 283 H N 5.628 124.182 119.070 -0.861 0.000 2.499 283 H HA 0.315 4.872 4.556 0.002 0.000 0.340 283 H C 0.474 175.267 175.328 -0.891 0.000 1.148 283 H CA -0.751 54.924 56.048 -0.622 0.000 1.215 283 H CB 1.548 31.084 29.762 -0.377 0.000 1.529 283 H HN 0.553 nan 8.280 nan 0.000 0.510 284 L N 1.511 122.361 121.223 -0.622 0.000 2.529 284 L HA 0.243 4.584 4.340 0.002 0.000 0.223 284 L C -0.808 175.584 176.870 -0.797 0.000 1.113 284 L CA 0.822 55.230 54.840 -0.720 0.000 0.861 284 L CB -0.381 41.172 42.059 -0.845 0.000 1.012 284 L HN 0.446 nan 8.230 nan 0.000 0.461 285 F N -0.947 119.007 119.950 0.006 0.000 2.562 285 F HA 0.652 5.180 4.527 0.002 0.000 0.319 285 F C 0.522 176.311 175.800 -0.019 0.000 1.154 285 F CA -1.386 56.631 58.000 0.028 0.000 0.931 285 F CB 1.587 40.619 39.000 0.053 0.000 1.198 285 F HN -0.178 nan 8.300 nan 0.000 0.444 286 G N 3.465 112.289 108.800 0.040 0.000 3.191 286 G HA2 0.489 4.450 3.960 0.002 0.000 0.309 286 G HA3 0.489 4.450 3.960 0.002 0.000 0.309 286 G C -2.595 172.245 174.900 -0.101 0.000 1.596 286 G CA -1.095 43.928 45.100 -0.128 0.000 0.955 286 G HN 0.368 nan 8.290 nan 0.000 0.508 287 P HA 0.243 nan 4.420 nan 0.000 0.263 287 P C -2.129 175.150 177.300 -0.035 0.000 1.448 287 P CA -0.341 62.744 63.100 -0.024 0.000 0.983 287 P CB 1.109 32.816 31.700 0.011 0.000 1.481 288 P HA 0.238 nan 4.420 nan 0.000 0.325 288 P C 0.620 177.900 177.300 -0.034 0.000 1.298 288 P CA -0.332 62.743 63.100 -0.042 0.000 0.771 288 P CB -0.009 31.660 31.700 -0.053 0.000 1.389 289 G N 0.214 108.997 108.800 -0.029 0.000 2.329 289 G HA2 -0.347 3.614 3.960 0.002 0.000 0.282 289 G HA3 -0.347 3.614 3.960 0.002 0.000 0.282 289 G C 0.531 175.419 174.900 -0.020 0.000 0.798 289 G CA 1.180 46.266 45.100 -0.023 0.000 0.978 289 G HN 0.878 nan 8.290 nan 0.000 0.476 290 K N -1.007 119.381 120.400 -0.020 0.000 4.926 290 K HA -0.232 4.089 4.320 0.002 0.000 0.412 290 K C 0.790 177.380 176.600 -0.015 0.000 0.867 290 K CA 1.463 57.740 56.287 -0.017 0.000 0.998 290 K CB -0.186 32.305 32.500 -0.014 0.000 1.967 290 K HN 0.686 nan 8.250 nan 0.000 0.314 291 K N 2.385 122.775 120.400 -0.017 0.000 2.155 291 K HA 0.095 4.416 4.320 0.002 0.000 0.237 291 K C 0.038 176.633 176.600 -0.008 0.000 1.040 291 K CA -0.676 55.602 56.287 -0.015 0.000 0.912 291 K CB 0.266 32.754 32.500 -0.020 0.000 1.137 291 K HN 0.459 nan 8.250 nan 0.000 0.498 292 D N 0.436 120.832 120.400 -0.005 0.000 2.424 292 D HA 0.044 4.684 4.640 0.002 0.000 0.244 292 D C -1.839 174.463 176.300 0.002 0.000 1.134 292 D CA -1.795 52.205 54.000 -0.000 0.000 0.881 292 D CB 0.939 41.740 40.800 0.002 0.000 1.191 292 D HN 0.101 nan 8.370 nan 0.000 0.445 293 P HA -0.202 nan 4.420 nan 0.000 0.217 293 P C 1.182 178.491 177.300 0.015 0.000 1.151 293 P CA 1.378 64.484 63.100 0.009 0.000 0.849 293 P CB 0.058 31.764 31.700 0.009 0.000 0.787 294 V N -4.567 115.357 119.914 0.016 0.000 3.306 294 V HA -0.025 4.096 4.120 0.002 0.000 0.264 294 V C 1.922 178.029 176.094 0.022 0.000 1.149 294 V CA 1.059 63.372 62.300 0.022 0.000 1.143 294 V CB -1.409 30.427 31.823 0.022 0.000 0.767 294 V HN 0.040 nan 8.190 nan 0.000 0.476 295 L N -0.292 120.939 121.223 0.015 0.000 2.156 295 L HA 0.099 4.440 4.340 0.002 0.000 0.208 295 L C 1.414 178.291 176.870 0.011 0.000 1.095 295 L CA 1.113 55.959 54.840 0.010 0.000 0.770 295 L CB -0.101 41.959 42.059 0.001 0.000 0.914 295 L HN 0.311 nan 8.230 nan 0.000 0.439 296 K N 0.376 120.784 120.400 0.013 0.000 2.118 296 K HA 0.145 4.465 4.320 0.002 0.000 0.267 296 K C -0.381 176.237 176.600 0.030 0.000 0.991 296 K CA -0.564 55.732 56.287 0.015 0.000 0.916 296 K CB 0.856 33.360 32.500 0.006 0.000 1.041 296 K HN -0.017 nan 8.250 nan 0.000 0.455 297 D N 0.471 120.895 120.400 0.041 0.000 2.907 297 D HA -0.150 4.491 4.640 0.002 0.000 0.226 297 D C -0.744 175.600 176.300 0.073 0.000 1.141 297 D CA 0.585 54.624 54.000 0.065 0.000 0.779 297 D CB -1.233 39.597 40.800 0.049 0.000 1.095 297 D HN 0.153 nan 8.370 nan 0.000 0.430 298 L N 0.530 121.781 121.223 0.046 0.000 2.361 298 L HA 0.288 4.629 4.340 0.002 0.000 0.278 298 L C 1.906 178.750 176.870 -0.045 0.000 1.113 298 L CA 0.319 55.172 54.840 0.023 0.000 0.849 298 L CB 0.086 42.151 42.059 0.011 0.000 1.155 298 L HN 0.317 nan 8.230 nan 0.000 0.452 299 L N 1.227 122.407 121.223 -0.072 0.000 2.848 299 L HA -0.344 3.997 4.340 0.002 0.000 0.400 299 L C -0.372 176.266 176.870 -0.387 0.000 2.308 299 L CA 1.323 55.942 54.840 -0.369 0.000 2.916 299 L CB -1.102 40.448 42.059 -0.849 0.000 1.824 299 L HN 0.373 nan 8.230 nan 0.000 0.807 300 F N -0.511 119.580 119.950 0.235 0.000 2.620 300 F HA 0.527 5.054 4.527 0.001 0.000 0.320 300 F C 0.402 176.326 175.800 0.206 0.000 1.069 300 F CA -1.212 56.957 58.000 0.282 0.000 0.953 300 F CB 1.084 40.343 39.000 0.431 0.000 1.322 300 F HN -0.210 nan 8.300 nan 0.000 0.479 301 K N 1.158 121.740 120.400 0.303 0.000 2.382 301 K HA 0.067 4.388 4.320 0.002 0.000 0.275 301 K C 0.120 176.840 176.600 0.200 0.000 1.009 301 K CA -0.110 56.269 56.287 0.153 0.000 0.970 301 K CB 0.583 33.144 32.500 0.101 0.000 0.934 301 K HN 0.491 nan 8.250 nan 0.000 0.479 302 D N 0.840 121.326 120.400 0.144 0.000 2.224 302 D HA -0.115 4.526 4.640 0.002 0.000 0.205 302 D C 1.476 177.854 176.300 0.129 0.000 0.965 302 D CA 1.098 55.190 54.000 0.153 0.000 0.852 302 D CB -0.022 40.822 40.800 0.074 0.000 0.947 302 D HN 0.476 nan 8.370 nan 0.000 0.494 303 S N 0.883 116.641 115.700 0.097 0.000 2.419 303 S HA -0.066 4.405 4.470 0.002 0.000 0.235 303 S C 1.355 176.064 174.600 0.182 0.000 1.019 303 S CA 0.608 58.874 58.200 0.111 0.000 0.982 303 S CB -0.380 62.840 63.200 0.033 0.000 0.789 303 S HN 0.342 nan 8.310 nan 0.000 0.490 304 A N 1.737 124.603 122.820 0.076 0.000 2.498 304 A HA 0.523 4.844 4.320 0.002 0.000 0.239 304 A C 1.082 178.422 177.584 -0.405 0.000 1.068 304 A CA -0.176 51.655 52.037 -0.342 0.000 0.766 304 A CB -0.184 18.287 19.000 -0.882 0.000 1.003 304 A HN 0.578 nan 8.150 nan 0.000 0.497 305 I N -1.398 118.938 120.570 -0.390 0.000 4.323 305 I HA 0.484 4.655 4.170 0.002 0.000 0.328 305 I C 0.050 176.094 176.117 -0.122 0.000 1.310 305 I CA -0.004 61.216 61.300 -0.132 0.000 1.186 305 I CB 0.324 38.313 38.000 -0.017 0.000 1.130 305 I HN 0.502 nan 8.210 nan 0.000 0.411 306 M N 1.878 121.274 119.600 -0.341 0.000 2.373 306 M HA 0.505 4.986 4.480 0.002 0.000 0.290 306 M C -2.530 173.673 176.300 -0.161 0.000 1.143 306 M CA -0.419 54.815 55.300 -0.110 0.000 0.949 306 M CB 2.649 35.220 32.600 -0.048 0.000 1.756 306 M HN 0.055 nan 8.290 nan 0.000 0.494 307 L N 4.349 125.587 121.223 0.025 0.000 2.294 307 L HA 0.552 4.893 4.340 0.002 0.000 0.283 307 L C -0.452 176.588 176.870 0.284 0.000 1.015 307 L CA -0.592 54.302 54.840 0.090 0.000 0.831 307 L CB 1.483 43.606 42.059 0.106 0.000 1.217 307 L HN 0.705 nan 8.230 nan 0.000 0.420 308 K N 4.247 124.765 120.400 0.195 0.000 2.138 308 K HA 0.412 4.733 4.320 0.002 0.000 0.263 308 K C -0.379 176.100 176.600 -0.203 0.000 0.965 308 K CA -0.756 55.612 56.287 0.135 0.000 0.868 308 K CB 1.819 34.385 32.500 0.110 0.000 1.083 308 K HN 0.510 nan 8.250 nan 0.000 0.443 309 R N 2.158 122.241 120.500 -0.695 0.000 2.531 309 R HA 0.211 4.552 4.340 0.002 0.000 0.273 309 R C -0.800 174.996 176.300 -0.840 0.000 1.070 309 R CA -0.501 54.866 56.100 -1.223 0.000 1.112 309 R CB 0.996 30.224 30.300 -1.787 0.000 1.049 309 R HN 0.313 nan 8.270 nan 0.000 0.508 310 V N 5.610 125.060 119.914 -0.774 0.000 2.432 310 V HA 0.198 4.319 4.120 0.002 0.000 0.275 310 V C -1.998 173.735 176.094 -0.602 0.000 1.043 310 V CA -1.850 59.982 62.300 -0.779 0.000 0.925 310 V CB 1.362 32.840 31.823 -0.576 0.000 0.985 310 V HN 0.804 nan 8.190 nan 0.000 0.466 311 P HA -0.057 nan 4.420 nan 0.000 0.247 311 P C 1.028 178.179 177.300 -0.249 0.000 1.141 311 P CA 0.526 63.418 63.100 -0.347 0.000 0.858 311 P CB 0.133 31.658 31.700 -0.292 0.000 0.804 312 E N 1.546 121.622 120.200 -0.205 0.000 2.396 312 E HA -0.259 4.092 4.350 0.002 0.000 0.209 312 E C 1.197 177.733 176.600 -0.106 0.000 1.056 312 E CA 0.968 57.281 56.400 -0.144 0.000 0.851 312 E CB -0.032 29.602 29.700 -0.109 0.000 0.754 312 E HN 0.315 nan 8.360 nan 0.000 0.504 313 L N 0.136 121.302 121.223 -0.095 0.000 2.567 313 L HA 0.131 4.472 4.340 0.002 0.000 0.225 313 L C 0.602 177.433 176.870 -0.064 0.000 1.119 313 L CA 0.243 55.042 54.840 -0.069 0.000 0.871 313 L CB 0.050 42.075 42.059 -0.057 0.000 1.036 313 L HN 0.041 nan 8.230 nan 0.000 0.459 314 M N 1.081 120.633 119.600 -0.079 0.000 2.239 314 M HA 0.242 4.723 4.480 0.002 0.000 0.348 314 M C -0.519 175.755 176.300 -0.045 0.000 1.239 314 M CA 0.084 55.351 55.300 -0.055 0.000 1.114 314 M CB 0.054 32.597 32.600 -0.094 0.000 1.641 314 M HN 0.342 nan 8.290 nan 0.000 0.453 315 D N 1.928 122.319 120.400 -0.015 0.000 2.523 315 D HA 0.409 5.050 4.640 0.002 0.000 0.236 315 D C 0.394 176.715 176.300 0.036 0.000 1.094 315 D CA -0.069 53.924 54.000 -0.012 0.000 0.942 315 D CB 0.344 41.119 40.800 -0.041 0.000 1.447 315 D HN 0.639 nan 8.370 nan 0.000 0.479 316 S N 0.870 116.602 115.700 0.054 0.000 2.407 316 S HA -0.481 3.990 4.470 0.002 0.000 0.244 316 S C 1.767 176.420 174.600 0.088 0.000 1.077 316 S CA 2.276 60.547 58.200 0.118 0.000 1.159 316 S CB -1.063 62.176 63.200 0.067 0.000 1.045 316 S HN 0.747 nan 8.310 nan 0.000 0.438 317 Q N 0.955 120.685 119.800 -0.117 0.000 2.133 317 Q HA -0.138 4.203 4.340 0.002 0.000 0.208 317 Q C 2.217 178.089 176.000 -0.214 0.000 0.991 317 Q CA 1.959 57.487 55.803 -0.457 0.000 0.867 317 Q CB -0.312 28.056 28.738 -0.616 0.000 0.911 317 Q HN 0.728 nan 8.270 nan 0.000 0.417 318 L N -0.841 120.345 121.223 -0.062 0.000 2.131 318 L HA -0.112 4.229 4.340 0.002 0.000 0.206 318 L C 2.320 179.273 176.870 0.138 0.000 1.087 318 L CA 0.766 55.615 54.840 0.016 0.000 0.767 318 L CB -0.477 41.593 42.059 0.018 0.000 0.917 318 L HN 0.332 nan 8.230 nan 0.000 0.441 319 Y N 0.848 121.168 120.300 0.033 0.000 2.133 319 Y HA -0.190 4.361 4.550 0.002 0.000 0.287 319 Y C 2.200 178.147 175.900 0.078 0.000 1.134 319 Y CA 1.344 59.493 58.100 0.083 0.000 1.133 319 Y CB -0.438 38.087 38.460 0.109 0.000 0.987 319 Y HN -0.004 nan 8.280 nan 0.000 0.502 320 L N 0.012 121.244 121.223 0.014 0.000 2.353 320 L HA 0.035 4.376 4.340 0.002 0.000 0.220 320 L C 1.414 178.324 176.870 0.067 0.000 1.133 320 L CA 0.717 55.552 54.840 -0.008 0.000 0.798 320 L CB -1.321 40.856 42.059 0.198 0.000 0.922 320 L HN 0.509 nan 8.230 nan 0.000 0.445 321 G N -0.750 108.098 108.800 0.079 0.000 2.782 321 G HA2 -0.346 3.614 3.960 0.002 0.000 0.228 321 G HA3 -0.346 3.614 3.960 0.002 0.000 0.228 321 G C -0.045 174.995 174.900 0.233 0.000 1.372 321 G CA 0.078 45.243 45.100 0.108 0.000 0.862 321 G HN 0.014 nan 8.290 nan 0.000 0.547 322 F N 1.110 121.093 119.950 0.056 0.000 2.025 322 F HA 0.091 4.619 4.527 0.001 0.000 0.291 322 F C 2.747 178.650 175.800 0.173 0.000 1.150 322 F CA 2.384 60.444 58.000 0.100 0.000 1.166 322 F CB -0.844 38.184 39.000 0.047 0.000 0.995 322 F HN 0.692 nan 8.300 nan 0.000 0.474 323 E N -0.283 119.876 120.200 -0.069 0.000 2.351 323 E HA -0.402 3.949 4.350 0.002 0.000 0.249 323 E C 2.067 178.645 176.600 -0.036 0.000 1.062 323 E CA 2.733 59.049 56.400 -0.141 0.000 1.066 323 E CB -1.622 28.093 29.700 0.025 0.000 0.955 323 E HN 0.577 nan 8.360 nan 0.000 0.504 324 Y N 0.173 120.432 120.300 -0.069 0.000 2.200 324 Y HA -0.240 4.311 4.550 0.001 0.000 0.290 324 Y C 2.278 178.169 175.900 -0.015 0.000 1.137 324 Y CA 1.581 59.646 58.100 -0.059 0.000 1.163 324 Y CB -0.979 37.449 38.460 -0.054 0.000 0.988 324 Y HN 0.193 nan 8.280 nan 0.000 0.518 325 Y N 0.894 121.203 120.300 0.014 0.000 2.081 325 Y HA -0.309 4.241 4.550 0.001 0.000 0.280 325 Y C 2.786 178.717 175.900 0.051 0.000 1.163 325 Y CA 2.648 60.781 58.100 0.056 0.000 1.135 325 Y CB -0.722 37.834 38.460 0.161 0.000 0.970 325 Y HN 0.206 nan 8.280 nan 0.000 0.498 326 S N 0.098 115.823 115.700 0.043 0.000 2.402 326 S HA -0.116 4.355 4.470 0.002 0.000 0.229 326 S C 2.253 176.799 174.600 -0.090 0.000 1.021 326 S CA 0.719 58.934 58.200 0.026 0.000 0.974 326 S CB -1.040 62.103 63.200 -0.094 0.000 0.800 326 S HN 0.530 nan 8.310 nan 0.000 0.484 327 A N 2.271 124.988 122.820 -0.172 0.000 1.902 327 A HA 0.037 4.358 4.320 0.002 0.000 0.217 327 A C 2.185 179.595 177.584 -0.291 0.000 1.181 327 A CA 1.449 53.347 52.037 -0.231 0.000 0.623 327 A CB -0.814 18.128 19.000 -0.097 0.000 0.818 327 A HN 0.551 nan 8.150 nan 0.000 0.443 328 I N -0.750 119.596 120.570 -0.373 0.000 2.353 328 I HA -0.229 3.942 4.170 0.002 0.000 0.248 328 I C 2.612 178.481 176.117 -0.414 0.000 1.119 328 I CA 0.822 61.779 61.300 -0.572 0.000 1.417 328 I CB -0.457 36.865 38.000 -1.131 0.000 1.078 328 I HN 0.331 nan 8.210 nan 0.000 0.421 329 Q N 0.916 120.575 119.800 -0.235 0.000 2.096 329 Q HA -0.198 4.143 4.340 0.002 0.000 0.208 329 Q C 2.460 178.494 176.000 0.057 0.000 0.993 329 Q CA 2.177 57.975 55.803 -0.008 0.000 0.862 329 Q CB -0.545 28.290 28.738 0.162 0.000 0.915 329 Q HN 0.515 nan 8.270 nan 0.000 0.416 330 S N 1.518 117.181 115.700 -0.063 0.000 2.365 330 S HA -0.195 4.276 4.470 0.002 0.000 0.221 330 S C 2.081 176.788 174.600 0.178 0.000 1.037 330 S CA 1.902 60.071 58.200 -0.052 0.000 1.060 330 S CB -0.499 62.405 63.200 -0.493 0.000 0.974 330 S HN 0.453 nan 8.310 nan 0.000 0.427 331 L N -0.291 120.931 121.223 -0.001 0.000 2.307 331 L HA 0.388 4.729 4.340 0.002 0.000 0.211 331 L C 2.062 179.016 176.870 0.142 0.000 1.099 331 L CA 1.084 55.950 54.840 0.044 0.000 0.816 331 L CB -0.620 41.344 42.059 -0.159 0.000 0.952 331 L HN -0.002 nan 8.230 nan 0.000 0.455 332 R N 0.740 121.249 120.500 0.016 0.000 2.200 332 R HA 0.152 4.493 4.340 0.002 0.000 0.208 332 R C 0.535 176.882 176.300 0.079 0.000 1.033 332 R CA 0.773 56.870 56.100 -0.004 0.000 1.000 332 R CB 0.186 30.368 30.300 -0.196 0.000 0.906 332 R HN 0.480 nan 8.270 nan 0.000 0.462 333 K N -0.217 120.248 120.400 0.107 0.000 2.208 333 K HA 0.130 4.451 4.320 0.002 0.000 0.240 333 K C -0.850 175.832 176.600 0.137 0.000 1.088 333 K CA -0.853 55.503 56.287 0.116 0.000 0.902 333 K CB 0.553 33.115 32.500 0.104 0.000 1.355 333 K HN -0.161 nan 8.250 nan 0.000 0.526 334 D N 1.651 122.077 120.400 0.044 0.000 2.443 334 D HA -0.110 4.530 4.640 0.002 0.000 0.234 334 D C -0.339 175.865 176.300 -0.159 0.000 1.172 334 D CA 0.791 54.735 54.000 -0.094 0.000 0.878 334 D CB 0.576 41.323 40.800 -0.088 0.000 1.204 334 D HN 0.104 nan 8.370 nan 0.000 0.453 335 Q N 1.953 121.345 119.800 -0.681 0.000 2.317 335 Q HA 0.060 4.401 4.340 0.002 0.000 0.286 335 Q C -0.745 175.069 176.000 -0.310 0.000 1.198 335 Q CA 0.633 55.760 55.803 -1.127 0.000 0.973 335 Q CB 0.027 27.942 28.738 -1.372 0.000 1.207 335 Q HN 0.359 nan 8.270 nan 0.000 0.416 336 L N 2.993 124.228 121.223 0.019 0.000 2.490 336 L HA 0.238 4.579 4.340 0.002 0.000 0.256 336 L C 0.293 177.266 176.870 0.172 0.000 1.089 336 L CA -0.327 54.565 54.840 0.086 0.000 0.916 336 L CB 1.309 43.444 42.059 0.126 0.000 1.188 336 L HN 0.422 nan 8.230 nan 0.000 0.476 337 T N -2.187 112.426 114.554 0.099 0.000 3.331 337 T HA 0.342 4.692 4.350 0.002 0.000 0.282 337 T C 0.209 174.951 174.700 0.069 0.000 1.010 337 T CA -0.264 61.901 62.100 0.108 0.000 0.928 337 T CB 0.164 69.109 68.868 0.129 0.000 1.154 337 T HN 0.126 nan 8.240 nan 0.000 0.516 338 V N -0.360 119.581 119.914 0.045 0.000 2.886 338 V HA 0.703 4.824 4.120 0.002 0.000 0.368 338 V C 0.522 176.630 176.094 0.024 0.000 1.313 338 V CA -0.533 61.789 62.300 0.036 0.000 1.491 338 V CB 0.496 32.335 31.823 0.028 0.000 1.345 338 V HN 0.588 nan 8.190 nan 0.000 0.646 339 G N 1.884 110.698 108.800 0.024 0.000 4.379 339 G HA2 0.394 4.355 3.960 0.002 0.000 0.243 339 G HA3 0.394 4.355 3.960 0.002 0.000 0.243 339 G C -1.398 173.509 174.900 0.010 0.000 1.009 339 G CA -0.286 44.819 45.100 0.008 0.000 0.646 339 G HN 0.299 nan 8.290 nan 0.000 0.475 340 P HA -0.039 nan 4.420 nan 0.000 0.218 340 P C 1.021 178.346 177.300 0.043 0.000 1.152 340 P CA 0.734 63.862 63.100 0.047 0.000 0.826 340 P CB 0.357 32.088 31.700 0.052 0.000 0.790 341 R N -0.291 120.225 120.500 0.027 0.000 2.642 341 R HA 0.201 4.542 4.340 0.002 0.000 0.435 341 R C 0.197 176.502 176.300 0.009 0.000 1.046 341 R CA -0.354 55.757 56.100 0.018 0.000 1.103 341 R CB -1.112 29.200 30.300 0.020 0.000 1.425 341 R HN 0.029 nan 8.270 nan 0.000 0.586 342 E N 1.636 121.839 120.200 0.005 0.000 1.114 342 E HA -0.276 4.075 4.350 0.002 0.000 0.196 342 E C -0.946 175.653 176.600 -0.002 0.000 0.451 342 E CA 0.667 57.067 56.400 0.000 0.000 0.494 342 E CB -1.205 28.491 29.700 -0.007 0.000 1.032 342 E HN 0.510 nan 8.360 nan 0.000 0.254 343 N N 3.538 122.240 118.700 0.004 0.000 2.754 343 N HA -0.194 4.547 4.740 0.002 0.000 0.277 343 N C -0.881 174.630 175.510 0.002 0.000 1.204 343 N CA 0.733 53.786 53.050 0.006 0.000 0.982 343 N CB -0.309 38.185 38.487 0.011 0.000 1.143 343 N HN 0.496 nan 8.380 nan 0.000 0.578 344 K N 0.377 120.774 120.400 -0.004 0.000 4.186 344 K HA 0.038 4.359 4.320 0.002 0.000 0.571 344 K C -1.784 174.804 176.600 -0.019 0.000 1.218 344 K CA -0.481 55.797 56.287 -0.015 0.000 0.972 344 K CB 0.243 32.732 32.500 -0.019 0.000 1.208 344 K HN 0.043 nan 8.250 nan 0.000 0.446 345 I N 3.226 123.777 120.570 -0.031 0.000 2.433 345 I HA 0.239 4.410 4.170 0.002 0.000 0.292 345 I C -0.247 175.857 176.117 -0.021 0.000 1.001 345 I CA -0.559 60.733 61.300 -0.014 0.000 1.119 345 I CB 1.857 39.873 38.000 0.026 0.000 1.289 345 I HN 0.446 nan 8.210 nan 0.000 0.438 346 Q N 5.619 125.400 119.800 -0.032 0.000 2.349 346 Q HA 0.177 4.518 4.340 0.002 0.000 0.254 346 Q C -0.551 175.435 176.000 -0.024 0.000 0.980 346 Q CA -0.080 55.705 55.803 -0.032 0.000 0.924 346 Q CB 1.651 30.354 28.738 -0.059 0.000 1.209 346 Q HN 0.543 nan 8.270 nan 0.000 0.445 347 W N 3.558 124.780 121.300 -0.131 0.000 2.365 347 W HA 0.290 4.951 4.660 0.001 0.000 0.316 347 W C -0.850 175.625 176.519 -0.074 0.000 1.164 347 W CA -0.775 56.507 57.345 -0.106 0.000 1.204 347 W CB 1.460 30.846 29.460 -0.124 0.000 1.213 347 W HN 0.516 nan 8.180 nan 0.000 0.539 348 C N 6.591 125.649 119.300 -0.402 0.000 2.298 348 C HA 0.773 5.234 4.460 0.002 0.000 0.323 348 C C 0.287 175.209 174.990 -0.113 0.000 1.284 348 C CA -0.224 58.679 59.018 -0.193 0.000 1.577 348 C CB -0.564 27.030 27.740 -0.244 0.000 2.249 348 C HN 0.661 nan 8.230 nan 0.000 0.497 349 A N 4.711 127.546 122.820 0.025 0.000 2.294 349 A HA 0.825 5.146 4.320 0.002 0.000 0.330 349 A C -0.863 176.723 177.584 0.004 0.000 1.133 349 A CA -0.403 51.679 52.037 0.075 0.000 0.836 349 A CB 1.005 20.086 19.000 0.135 0.000 1.190 349 A HN 0.837 nan 8.150 nan 0.000 0.492 350 V N 1.123 121.044 119.914 0.011 0.000 2.378 350 V HA 0.667 4.787 4.120 0.002 0.000 0.288 350 V C 0.564 176.665 176.094 0.012 0.000 1.016 350 V CA 0.510 62.803 62.300 -0.011 0.000 0.840 350 V CB 0.285 32.090 31.823 -0.029 0.000 0.994 350 V HN 2.061 nan 8.190 nan 0.000 0.431 351 G N 4.841 113.644 108.800 0.006 0.000 2.999 351 G HA2 -0.136 3.825 3.960 0.002 0.000 0.686 351 G HA3 -0.136 3.825 3.960 0.002 0.000 0.686 351 G C 0.293 175.206 174.900 0.021 0.000 1.057 351 G CA -0.457 44.650 45.100 0.013 0.000 0.784 351 G HN 0.565 nan 8.290 nan 0.000 0.575 352 K N 1.020 121.429 120.400 0.015 0.000 2.144 352 K HA -0.151 4.170 4.320 0.002 0.000 0.209 352 K C 2.035 178.650 176.600 0.024 0.000 1.047 352 K CA 2.026 58.323 56.287 0.016 0.000 0.927 352 K CB -0.316 32.190 32.500 0.010 0.000 0.716 352 K HN 0.682 nan 8.250 nan 0.000 0.454 353 D N 0.648 121.064 120.400 0.027 0.000 2.092 353 D HA -0.148 4.493 4.640 0.002 0.000 0.193 353 D C 1.873 178.202 176.300 0.050 0.000 0.994 353 D CA 0.969 54.991 54.000 0.035 0.000 0.828 353 D CB -0.038 40.783 40.800 0.035 0.000 0.963 353 D HN 0.342 nan 8.370 nan 0.000 0.450 354 E N 0.170 120.404 120.200 0.057 0.000 2.118 354 E HA -0.217 4.134 4.350 0.002 0.000 0.195 354 E C 1.941 178.596 176.600 0.091 0.000 0.992 354 E CA 0.918 57.365 56.400 0.080 0.000 0.804 354 E CB 0.056 29.806 29.700 0.084 0.000 0.741 354 E HN -0.001 nan 8.360 nan 0.000 0.458 355 K N 0.977 121.417 120.400 0.067 0.000 1.985 355 K HA -0.105 4.216 4.320 0.002 0.000 0.210 355 K C 2.130 178.758 176.600 0.048 0.000 1.047 355 K CA 1.835 58.157 56.287 0.058 0.000 0.932 355 K CB -0.603 31.917 32.500 0.033 0.000 0.716 355 K HN -0.081 nan 8.250 nan 0.000 0.439 356 S N 0.789 116.510 115.700 0.034 0.000 2.372 356 S HA -0.242 4.229 4.470 0.002 0.000 0.227 356 S C 1.954 176.564 174.600 0.017 0.000 1.044 356 S CA 1.950 60.161 58.200 0.018 0.000 1.050 356 S CB -0.386 62.827 63.200 0.021 0.000 0.901 356 S HN 0.417 nan 8.310 nan 0.000 0.447 357 K N 0.195 120.629 120.400 0.057 0.000 2.057 357 K HA -0.081 4.240 4.320 0.002 0.000 0.206 357 K C 2.487 179.140 176.600 0.088 0.000 1.050 357 K CA 1.261 57.604 56.287 0.093 0.000 0.935 357 K CB -0.401 32.186 32.500 0.144 0.000 0.715 357 K HN 0.429 nan 8.250 nan 0.000 0.439 358 C N 1.766 121.146 119.300 0.132 0.000 2.435 358 C HA -0.091 4.370 4.460 0.002 0.000 0.279 358 C C 1.857 176.885 174.990 0.062 0.000 1.321 358 C CA 1.060 60.194 59.018 0.194 0.000 1.752 358 C CB -0.872 26.984 27.740 0.194 0.000 1.959 358 C HN 0.530 nan 8.230 nan 0.000 0.500 359 D N 0.230 120.627 120.400 -0.005 0.000 2.123 359 D HA -0.117 4.524 4.640 0.002 0.000 0.196 359 D C 2.430 178.635 176.300 -0.158 0.000 0.992 359 D CA 0.861 54.825 54.000 -0.061 0.000 0.833 359 D CB -0.520 40.253 40.800 -0.045 0.000 0.954 359 D HN 0.412 nan 8.370 nan 0.000 0.455 360 R N 0.051 120.398 120.500 -0.255 0.000 2.083 360 R HA -0.144 4.197 4.340 0.002 0.000 0.237 360 R C 2.110 177.925 176.300 -0.807 0.000 1.137 360 R CA 0.793 56.564 56.100 -0.548 0.000 0.951 360 R CB -0.943 28.919 30.300 -0.731 0.000 0.851 360 R HN 0.317 nan 8.270 nan 0.000 0.434 361 W N 1.288 121.997 121.300 -0.986 0.000 2.317 361 W HA -0.195 4.466 4.660 0.001 0.000 0.318 361 W C 2.377 178.639 176.519 -0.428 0.000 1.227 361 W CA 1.592 58.493 57.345 -0.740 0.000 1.269 361 W CB -1.085 28.231 29.460 -0.240 0.000 1.155 361 W HN 0.053 nan 8.180 nan 0.000 0.484 362 S N -0.196 115.456 115.700 -0.080 0.000 2.377 362 S HA -0.255 4.216 4.470 0.002 0.000 0.224 362 S C 1.979 176.516 174.600 -0.106 0.000 1.042 362 S CA 2.579 60.708 58.200 -0.119 0.000 1.086 362 S CB -0.962 62.183 63.200 -0.092 0.000 0.995 362 S HN 0.034 nan 8.310 nan 0.000 0.428 363 V N 0.781 120.616 119.914 -0.133 0.000 2.215 363 V HA -0.176 3.945 4.120 0.002 0.000 0.249 363 V C 2.301 178.340 176.094 -0.092 0.000 1.054 363 V CA 2.196 64.428 62.300 -0.113 0.000 1.012 363 V CB -0.863 30.874 31.823 -0.143 0.000 0.639 363 V HN 0.473 nan 8.190 nan 0.000 0.448 364 V N 0.749 120.560 119.914 -0.171 0.000 2.720 364 V HA -0.166 3.955 4.120 0.002 0.000 0.256 364 V C 2.485 178.635 176.094 0.093 0.000 1.082 364 V CA 2.226 64.468 62.300 -0.097 0.000 1.101 364 V CB -0.154 31.452 31.823 -0.361 0.000 0.693 364 V HN 0.822 nan 8.190 nan 0.000 0.479 365 S N -0.639 115.111 115.700 0.083 0.000 2.603 365 S HA 0.020 4.491 4.470 0.002 0.000 0.220 365 S C 0.701 175.371 174.600 0.116 0.000 0.967 365 S CA 0.528 58.858 58.200 0.216 0.000 0.920 365 S CB -0.750 62.549 63.200 0.165 0.000 0.773 365 S HN 0.776 nan 8.310 nan 0.000 0.529 366 N N 1.152 119.888 118.700 0.060 0.000 2.727 366 N HA -0.114 4.627 4.740 0.002 0.000 0.251 366 N C 0.584 176.097 175.510 0.006 0.000 1.040 366 N CA 0.489 53.556 53.050 0.029 0.000 0.712 366 N CB -1.687 36.825 38.487 0.042 0.000 0.912 366 N HN 0.850 nan 8.380 nan 0.000 0.545 367 G N -0.910 107.878 108.800 -0.021 0.000 2.168 367 G HA2 -0.390 3.571 3.960 0.002 0.000 0.257 367 G HA3 -0.390 3.571 3.960 0.002 0.000 0.257 367 G C 0.968 175.838 174.900 -0.050 0.000 0.997 367 G CA 0.659 45.732 45.100 -0.044 0.000 0.708 367 G HN 0.476 nan 8.290 nan 0.000 0.520 368 E N -0.937 119.240 120.200 -0.039 0.000 2.118 368 E HA 0.000 4.351 4.350 0.002 0.000 0.195 368 E C 1.499 178.037 176.600 -0.104 0.000 0.992 368 E CA 1.257 57.631 56.400 -0.043 0.000 0.804 368 E CB -0.064 29.636 29.700 -0.001 0.000 0.741 368 E HN 0.675 nan 8.360 nan 0.000 0.458 369 V N 0.655 120.442 119.914 -0.212 0.000 2.628 369 V HA 0.242 4.363 4.120 0.002 0.000 0.306 369 V C -0.675 175.282 176.094 -0.229 0.000 1.045 369 V CA -0.559 61.567 62.300 -0.290 0.000 0.905 369 V CB 1.866 33.294 31.823 -0.658 0.000 0.997 369 V HN -0.002 nan 8.190 nan 0.000 0.436 370 E N 4.099 124.217 120.200 -0.137 0.000 2.355 370 E HA 0.740 5.091 4.350 0.002 0.000 0.261 370 E C -1.411 175.168 176.600 -0.035 0.000 0.943 370 E CA -0.715 55.636 56.400 -0.081 0.000 0.806 370 E CB 2.105 31.772 29.700 -0.055 0.000 1.286 370 E HN 0.846 nan 8.360 nan 0.000 0.424 371 C N -0.369 118.926 119.300 -0.008 0.000 2.609 371 C HA 0.782 5.243 4.460 0.002 0.000 0.313 371 C C -0.062 174.941 174.990 0.021 0.000 1.175 371 C CA -0.767 58.275 59.018 0.040 0.000 1.434 371 C CB 0.865 28.639 27.740 0.058 0.000 2.005 371 C HN 0.589 nan 8.230 nan 0.000 0.471 372 T N 1.729 116.296 114.554 0.023 0.000 2.926 372 T HA 0.834 5.184 4.350 0.002 0.000 0.289 372 T C -1.041 173.660 174.700 0.002 0.000 1.054 372 T CA -0.264 61.831 62.100 -0.008 0.000 1.015 372 T CB 1.632 70.476 68.868 -0.041 0.000 1.167 372 T HN 0.849 nan 8.240 nan 0.000 0.526 373 I N 1.133 121.694 120.570 -0.015 0.000 2.827 373 I HA 0.753 4.924 4.170 0.002 0.000 0.298 373 I C -1.967 174.132 176.117 -0.030 0.000 1.235 373 I CA -0.645 60.649 61.300 -0.010 0.000 1.021 373 I CB 1.468 39.468 38.000 0.000 0.000 1.259 373 I HN 0.662 nan 8.210 nan 0.000 0.427 374 L N 3.967 125.171 121.223 -0.032 0.000 2.485 374 L HA 0.554 4.895 4.340 0.002 0.000 0.245 374 L C -0.563 176.286 176.870 -0.035 0.000 1.137 374 L CA -0.639 54.175 54.840 -0.044 0.000 0.954 374 L CB 1.896 43.915 42.059 -0.067 0.000 1.560 374 L HN 0.493 nan 8.230 nan 0.000 0.403 375 D N -0.833 119.543 120.400 -0.040 0.000 2.398 375 D HA 0.219 4.860 4.640 0.002 0.000 0.210 375 D C -0.877 175.401 176.300 -0.037 0.000 1.094 375 D CA 0.331 54.313 54.000 -0.031 0.000 0.839 375 D CB 0.614 41.398 40.800 -0.027 0.000 0.963 375 D HN 0.311 nan 8.370 nan 0.000 0.506 376 D N -0.635 119.728 120.400 -0.062 0.000 2.599 376 D HA 0.162 4.803 4.640 0.002 0.000 0.252 376 D C 0.656 176.865 176.300 -0.152 0.000 1.232 376 D CA -0.572 53.380 54.000 -0.080 0.000 0.819 376 D CB 1.591 42.347 40.800 -0.073 0.000 1.401 376 D HN -0.267 nan 8.370 nan 0.000 0.429 377 N N 0.609 119.173 118.700 -0.227 0.000 2.135 377 N HA -0.126 4.615 4.740 0.002 0.000 0.186 377 N C 1.490 176.730 175.510 -0.451 0.000 1.027 377 N CA 0.815 53.581 53.050 -0.474 0.000 0.849 377 N CB 0.215 38.124 38.487 -0.963 0.000 1.002 377 N HN 0.280 nan 8.380 nan 0.000 0.425 378 K N 1.495 121.708 120.400 -0.311 0.000 2.030 378 K HA -0.224 4.097 4.320 0.002 0.000 0.222 378 K C 1.382 177.888 176.600 -0.157 0.000 1.056 378 K CA 2.005 58.192 56.287 -0.166 0.000 0.957 378 K CB -0.266 32.198 32.500 -0.059 0.000 0.727 378 K HN 0.057 nan 8.250 nan 0.000 0.452 379 D N -0.610 119.708 120.400 -0.137 0.000 2.078 379 D HA -0.145 4.496 4.640 0.002 0.000 0.193 379 D C 2.085 178.292 176.300 -0.155 0.000 0.990 379 D CA 1.439 55.365 54.000 -0.124 0.000 0.827 379 D CB -0.728 40.013 40.800 -0.098 0.000 0.975 379 D HN 0.288 nan 8.370 nan 0.000 0.451 380 C N 0.505 119.694 119.300 -0.184 0.000 2.398 380 C HA -0.142 4.319 4.460 0.002 0.000 0.279 380 C C 2.798 177.655 174.990 -0.222 0.000 1.250 380 C CA 0.167 59.064 59.018 -0.202 0.000 1.786 380 C CB -1.080 26.522 27.740 -0.230 0.000 2.018 380 C HN 0.344 nan 8.230 nan 0.000 0.494 381 I N 0.259 120.687 120.570 -0.237 0.000 2.142 381 I HA -0.189 3.982 4.170 0.002 0.000 0.240 381 I C 2.381 178.389 176.117 -0.183 0.000 1.078 381 I CA 1.553 62.721 61.300 -0.220 0.000 1.343 381 I CB -0.525 37.349 38.000 -0.210 0.000 1.046 381 I HN 0.146 nan 8.210 nan 0.000 0.405 382 V N 0.748 120.568 119.914 -0.157 0.000 2.332 382 V HA -0.302 3.819 4.120 0.002 0.000 0.248 382 V C 2.356 178.363 176.094 -0.146 0.000 1.055 382 V CA 1.752 63.970 62.300 -0.135 0.000 1.038 382 V CB -0.865 30.891 31.823 -0.111 0.000 0.651 382 V HN 0.390 nan 8.190 nan 0.000 0.450 383 K N -0.420 119.890 120.400 -0.149 0.000 2.280 383 K HA -0.029 4.292 4.320 0.002 0.000 0.202 383 K C 1.991 178.485 176.600 -0.176 0.000 1.047 383 K CA 1.245 57.444 56.287 -0.147 0.000 0.942 383 K CB -0.178 32.239 32.500 -0.138 0.000 0.739 383 K HN 0.479 nan 8.250 nan 0.000 0.457 384 I N 0.817 121.267 120.570 -0.200 0.000 2.339 384 I HA -0.199 3.972 4.170 0.002 0.000 0.245 384 I C 2.295 178.268 176.117 -0.239 0.000 1.096 384 I CA 1.250 62.413 61.300 -0.228 0.000 1.408 384 I CB -0.655 37.202 38.000 -0.239 0.000 1.092 384 I HN 0.187 nan 8.210 nan 0.000 0.423 385 T N -0.727 113.702 114.554 -0.209 0.000 2.849 385 T HA -0.182 4.169 4.350 0.002 0.000 0.270 385 T C 1.623 176.184 174.700 -0.232 0.000 1.066 385 T CA 1.109 63.087 62.100 -0.204 0.000 1.130 385 T CB -0.331 68.451 68.868 -0.144 0.000 0.864 385 T HN 0.316 nan 8.240 nan 0.000 0.481 386 K N 0.743 121.020 120.400 -0.205 0.000 2.404 386 K HA 0.348 4.669 4.320 0.002 0.000 0.194 386 K C 1.496 177.987 176.600 -0.181 0.000 1.023 386 K CA 0.287 56.469 56.287 -0.175 0.000 1.094 386 K CB 0.158 32.571 32.500 -0.146 0.000 0.841 386 K HN 0.473 nan 8.250 nan 0.000 0.523 387 G N 2.186 110.820 108.800 -0.275 0.000 2.168 387 G HA2 -0.306 3.655 3.960 0.002 0.000 0.257 387 G HA3 -0.306 3.655 3.960 0.002 0.000 0.257 387 G C 0.432 175.262 174.900 -0.117 0.000 0.997 387 G CA 0.616 45.567 45.100 -0.247 0.000 0.708 387 G HN 0.476 nan 8.290 nan 0.000 0.520 388 E N -0.442 119.690 120.200 -0.113 0.000 2.400 388 E HA 0.470 4.821 4.350 0.002 0.000 0.195 388 E C 1.298 177.837 176.600 -0.102 0.000 1.012 388 E CA 0.709 57.060 56.400 -0.083 0.000 0.875 388 E CB 0.384 30.038 29.700 -0.076 0.000 0.859 388 E HN 0.820 nan 8.360 nan 0.000 0.498 389 A N 0.240 122.976 122.820 -0.140 0.000 2.527 389 A HA 0.371 4.692 4.320 0.002 0.000 0.293 389 A C -0.571 176.899 177.584 -0.189 0.000 1.117 389 A CA -0.726 51.215 52.037 -0.159 0.000 0.723 389 A CB 1.477 20.364 19.000 -0.189 0.000 1.313 389 A HN -0.138 nan 8.150 nan 0.000 0.411 390 D N -0.187 120.091 120.400 -0.204 0.000 2.652 390 D HA 0.425 5.066 4.640 0.002 0.000 0.261 390 D C 0.679 176.809 176.300 -0.284 0.000 1.024 390 D CA 1.653 55.528 54.000 -0.207 0.000 0.958 390 D CB 0.493 41.210 40.800 -0.138 0.000 1.113 390 D HN 0.793 nan 8.370 nan 0.000 0.471 391 A N 0.131 122.684 122.820 -0.445 0.000 2.556 391 A HA 0.731 5.052 4.320 0.002 0.000 0.294 391 A C -1.418 175.493 177.584 -1.122 0.000 1.091 391 A CA -0.524 51.131 52.037 -0.637 0.000 0.704 391 A CB 2.055 20.711 19.000 -0.574 0.000 1.300 391 A HN 0.138 nan 8.150 nan 0.000 0.406 392 I N 0.145 120.183 120.570 -0.886 0.000 2.827 392 I HA 0.440 4.611 4.170 0.002 0.000 0.298 392 I C -0.422 175.518 176.117 -0.295 0.000 1.235 392 I CA -0.356 60.480 61.300 -0.774 0.000 1.021 392 I CB 2.274 39.996 38.000 -0.463 0.000 1.259 392 I HN 0.590 nan 8.210 nan 0.000 0.427 393 S N 6.791 122.510 115.700 0.031 0.000 2.455 393 S HA 0.481 4.952 4.470 0.002 0.000 0.278 393 S C -0.515 174.134 174.600 0.082 0.000 1.216 393 S CA -0.332 57.979 58.200 0.186 0.000 1.055 393 S CB -0.206 63.137 63.200 0.239 0.000 0.939 393 S HN 0.361 nan 8.310 nan 0.000 0.494 394 L N 3.593 124.872 121.223 0.093 0.000 2.334 394 L HA 0.473 4.814 4.340 0.002 0.000 0.273 394 L C 0.128 177.100 176.870 0.170 0.000 1.013 394 L CA -1.066 53.839 54.840 0.108 0.000 0.816 394 L CB 1.776 43.892 42.059 0.094 0.000 1.278 394 L HN 0.607 nan 8.230 nan 0.000 0.431 395 D N 0.858 121.349 120.400 0.152 0.000 2.339 395 D HA 0.136 4.777 4.640 0.002 0.000 0.245 395 D C 1.332 177.782 176.300 0.250 0.000 1.115 395 D CA 0.253 54.321 54.000 0.113 0.000 0.917 395 D CB 1.752 42.555 40.800 0.005 0.000 1.192 395 D HN 0.605 nan 8.370 nan 0.000 0.428 396 G N 2.265 111.262 108.800 0.329 0.000 2.663 396 G HA2 -0.344 3.617 3.960 0.002 0.000 0.222 396 G HA3 -0.344 3.617 3.960 0.002 0.000 0.222 396 G C 1.319 176.292 174.900 0.122 0.000 1.146 396 G CA 1.229 46.535 45.100 0.343 0.000 0.764 396 G HN 0.679 nan 8.290 nan 0.000 0.608 397 G N 0.263 109.100 108.800 0.061 0.000 2.552 397 G HA2 -0.150 3.811 3.960 0.002 0.000 0.216 397 G HA3 -0.150 3.811 3.960 0.002 0.000 0.216 397 G C 1.571 176.464 174.900 -0.012 0.000 1.240 397 G CA 0.986 46.024 45.100 -0.104 0.000 0.796 397 G HN 0.262 nan 8.290 nan 0.000 0.568 398 F N 0.988 120.980 119.950 0.069 0.000 2.141 398 F HA -0.174 4.354 4.527 0.001 0.000 0.300 398 F C 2.982 178.793 175.800 0.018 0.000 1.079 398 F CA 0.740 58.760 58.000 0.032 0.000 1.264 398 F CB -0.989 38.010 39.000 -0.002 0.000 1.011 398 F HN -0.031 nan 8.300 nan 0.000 0.487 399 V N -0.695 119.383 119.914 0.273 0.000 2.282 399 V HA -0.372 3.749 4.120 0.002 0.000 0.249 399 V C 2.123 178.296 176.094 0.131 0.000 1.057 399 V CA 2.264 64.676 62.300 0.186 0.000 1.032 399 V CB -1.089 30.907 31.823 0.287 0.000 0.645 399 V HN 0.438 nan 8.190 nan 0.000 0.447 400 Y N 1.347 121.685 120.300 0.064 0.000 2.053 400 Y HA -0.311 4.240 4.550 0.001 0.000 0.277 400 Y C 2.647 178.446 175.900 -0.168 0.000 1.159 400 Y CA 2.537 60.675 58.100 0.064 0.000 1.125 400 Y CB -0.898 37.572 38.460 0.018 0.000 0.969 400 Y HN 0.228 nan 8.280 nan 0.000 0.492 401 T N 1.106 115.623 114.554 -0.062 0.000 2.595 401 T HA -0.270 4.081 4.350 0.002 0.000 0.264 401 T C 2.127 176.671 174.700 -0.259 0.000 1.058 401 T CA 2.146 64.153 62.100 -0.154 0.000 1.166 401 T CB -1.129 67.804 68.868 0.109 0.000 0.863 401 T HN 0.540 nan 8.240 nan 0.000 0.415 402 A N 1.353 124.080 122.820 -0.156 0.000 1.927 402 A HA -0.050 4.271 4.320 0.002 0.000 0.220 402 A C 2.613 179.993 177.584 -0.341 0.000 1.185 402 A CA 2.234 54.150 52.037 -0.202 0.000 0.639 402 A CB -1.498 17.420 19.000 -0.137 0.000 0.820 402 A HN 0.565 nan 8.150 nan 0.000 0.451 403 G N -0.905 107.568 108.800 -0.545 0.000 2.422 403 G HA2 -0.079 3.882 3.960 0.002 0.000 0.218 403 G HA3 -0.079 3.882 3.960 0.002 0.000 0.218 403 G C 1.477 175.712 174.900 -1.108 0.000 1.146 403 G CA 1.238 45.764 45.100 -0.956 0.000 0.769 403 G HN 0.363 nan 8.290 nan 0.000 0.547 404 V N 1.050 120.344 119.914 -1.033 0.000 2.307 404 V HA -0.167 3.953 4.120 0.002 0.000 0.245 404 V C 2.657 178.568 176.094 -0.305 0.000 1.045 404 V CA 1.568 63.544 62.300 -0.539 0.000 1.024 404 V CB -0.659 30.877 31.823 -0.479 0.000 0.651 404 V HN 0.501 nan 8.190 nan 0.000 0.449 405 C N 1.403 120.538 119.300 -0.274 0.000 2.511 405 C HA 0.463 4.924 4.460 0.002 0.000 0.300 405 C C 1.907 176.799 174.990 -0.164 0.000 1.393 405 C CA 0.020 58.934 59.018 -0.175 0.000 1.637 405 C CB -1.786 25.863 27.740 -0.151 0.000 1.637 405 C HN 0.886 nan 8.230 nan 0.000 0.595 406 G N 0.424 109.114 108.800 -0.185 0.000 2.143 406 G HA2 -0.229 3.732 3.960 0.002 0.000 0.249 406 G HA3 -0.229 3.732 3.960 0.002 0.000 0.249 406 G C -0.100 174.728 174.900 -0.120 0.000 0.981 406 G CA -0.188 44.840 45.100 -0.121 0.000 0.665 406 G HN 0.595 nan 8.290 nan 0.000 0.528 407 L N 0.411 121.538 121.223 -0.160 0.000 2.292 407 L HA 0.696 5.037 4.340 0.002 0.000 0.284 407 L C 0.601 177.402 176.870 -0.115 0.000 1.065 407 L CA -0.958 53.796 54.840 -0.143 0.000 0.806 407 L CB 1.677 43.636 42.059 -0.166 0.000 1.175 407 L HN 0.010 nan 8.230 nan 0.000 0.431 408 V N 5.561 125.426 119.914 -0.080 0.000 2.472 408 V HA 0.481 4.602 4.120 0.002 0.000 0.290 408 V C -1.979 174.072 176.094 -0.071 0.000 1.037 408 V CA -2.150 60.125 62.300 -0.042 0.000 0.908 408 V CB 2.041 33.851 31.823 -0.021 0.000 0.985 408 V HN 0.578 nan 8.190 nan 0.000 0.454 409 P HA 0.044 nan 4.420 nan 0.000 0.265 409 P C 0.065 177.292 177.300 -0.123 0.000 1.187 409 P CA 0.388 63.376 63.100 -0.186 0.000 0.766 409 P CB 1.301 32.768 31.700 -0.388 0.000 0.820 410 V N 2.846 122.700 119.914 -0.100 0.000 3.264 410 V HA 0.098 4.219 4.120 0.002 0.000 0.217 410 V C 0.824 176.911 176.094 -0.012 0.000 1.236 410 V CA 0.568 62.851 62.300 -0.028 0.000 1.287 410 V CB -0.045 31.791 31.823 0.022 0.000 1.241 410 V HN 0.443 nan 8.190 nan 0.000 0.518 411 V N -0.174 119.758 119.914 0.030 0.000 2.540 411 V HA 0.949 5.070 4.120 0.002 0.000 0.302 411 V C 0.019 176.133 176.094 0.033 0.000 1.035 411 V CA -0.341 61.988 62.300 0.049 0.000 0.873 411 V CB 0.851 32.746 31.823 0.120 0.000 0.992 411 V HN 0.352 nan 8.190 nan 0.000 0.428 412 G N 2.120 110.917 108.800 -0.005 0.000 2.367 412 G HA2 0.562 4.522 3.960 0.002 0.000 0.314 412 G HA3 0.562 4.522 3.960 0.002 0.000 0.314 412 G C -0.524 174.356 174.900 -0.033 0.000 1.130 412 G CA -0.604 44.498 45.100 0.003 0.000 0.864 412 G HN 0.797 nan 8.290 nan 0.000 0.486 413 E N 0.694 120.859 120.200 -0.059 0.000 2.257 413 E HA 0.264 4.615 4.350 0.002 0.000 0.278 413 E C -0.342 175.848 176.600 -0.683 0.000 1.049 413 E CA 0.110 56.354 56.400 -0.259 0.000 0.876 413 E CB 1.283 30.929 29.700 -0.090 0.000 1.035 413 E HN 0.255 nan 8.360 nan 0.000 0.419 414 S N 2.757 118.106 115.700 -0.586 0.000 2.482 414 S HA 0.317 4.788 4.470 0.002 0.000 0.303 414 S C -0.534 173.790 174.600 -0.460 0.000 1.091 414 S CA -0.602 57.234 58.200 -0.607 0.000 1.057 414 S CB 0.435 63.472 63.200 -0.271 0.000 1.031 414 S HN 0.419 nan 8.310 nan 0.000 0.485 415 Y N 1.444 121.707 120.300 -0.062 0.000 2.507 415 Y HA 0.456 5.007 4.550 0.002 0.000 0.254 415 Y C 0.175 176.056 175.900 -0.032 0.000 1.171 415 Y CA -0.599 57.463 58.100 -0.063 0.000 1.238 415 Y CB 0.164 38.601 38.460 -0.038 0.000 1.148 415 Y HN 0.503 nan 8.280 nan 0.000 0.525 416 E N 1.021 121.262 120.200 0.068 0.000 2.182 416 E HA 0.121 4.471 4.350 0.002 0.000 0.258 416 E C 0.015 176.637 176.600 0.035 0.000 0.879 416 E CA -0.289 56.147 56.400 0.060 0.000 0.754 416 E CB 0.642 30.377 29.700 0.058 0.000 1.162 416 E HN 0.169 nan 8.360 nan 0.000 0.419 417 D N 2.655 123.082 120.400 0.045 0.000 2.400 417 D HA -0.149 4.491 4.640 0.002 0.000 0.242 417 D C 0.138 176.479 176.300 0.068 0.000 1.077 417 D CA 0.671 54.705 54.000 0.056 0.000 0.943 417 D CB 0.309 41.147 40.800 0.064 0.000 0.882 417 D HN 0.468 nan 8.370 nan 0.000 0.529 418 E N -0.875 119.355 120.200 0.051 0.000 2.535 418 E HA 0.006 4.357 4.350 0.002 0.000 0.216 418 E C 1.615 178.236 176.600 0.035 0.000 0.845 418 E CA 0.540 56.968 56.400 0.046 0.000 1.306 418 E CB 0.795 30.523 29.700 0.047 0.000 1.291 418 E HN 0.331 nan 8.360 nan 0.000 0.635 419 T N -1.084 113.488 114.554 0.029 0.000 3.395 419 T HA 0.105 4.456 4.350 0.002 0.000 0.230 419 T C 0.587 175.294 174.700 0.011 0.000 0.958 419 T CA -0.046 62.068 62.100 0.023 0.000 1.377 419 T CB -0.154 68.730 68.868 0.027 0.000 1.124 419 T HN -0.206 nan 8.240 nan 0.000 0.425 420 Q N 0.167 119.966 119.800 -0.002 0.000 2.431 420 Q HA 0.589 4.930 4.340 0.002 0.000 0.249 420 Q C -0.608 175.383 176.000 -0.016 0.000 1.025 420 Q CA -0.400 55.394 55.803 -0.015 0.000 0.835 420 Q CB 1.138 29.854 28.738 -0.036 0.000 1.207 420 Q HN 0.594 nan 8.270 nan 0.000 0.490 421 C N -0.161 119.137 119.300 -0.002 0.000 4.304 421 C HA 0.292 4.753 4.460 0.002 0.000 0.455 421 C C 1.214 176.210 174.990 0.010 0.000 1.625 421 C CA 0.520 59.541 59.018 0.005 0.000 2.132 421 C CB 0.012 27.766 27.740 0.022 0.000 3.225 421 C HN 0.908 nan 8.230 nan 0.000 0.669 422 S N 0.785 116.490 115.700 0.007 0.000 6.434 422 S HA 0.098 4.569 4.470 0.002 0.000 0.095 422 S C 0.889 175.493 174.600 0.006 0.000 1.248 422 S CA -0.151 58.054 58.200 0.008 0.000 1.312 422 S CB 0.013 63.219 63.200 0.011 0.000 1.909 422 S HN 0.274 nan 8.310 nan 0.000 0.583 423 K N 1.492 121.895 120.400 0.006 0.000 2.099 423 K HA 0.271 4.592 4.320 0.002 0.000 0.203 423 K C 1.388 177.991 176.600 0.005 0.000 1.047 423 K CA 1.060 57.350 56.287 0.005 0.000 0.963 423 K CB -0.408 32.095 32.500 0.005 0.000 0.759 423 K HN 0.287 nan 8.250 nan 0.000 0.451 424 D N 1.998 122.402 120.400 0.006 0.000 2.254 424 D HA -0.173 4.468 4.640 0.002 0.000 0.201 424 D C 0.103 176.404 176.300 0.002 0.000 0.998 424 D CA 1.038 55.042 54.000 0.006 0.000 0.885 424 D CB -0.006 40.799 40.800 0.010 0.000 0.915 424 D HN 0.383 nan 8.370 nan 0.000 0.460 425 E N -0.431 119.768 120.200 -0.002 0.000 2.283 425 E HA 0.201 4.552 4.350 0.002 0.000 0.278 425 E C 0.477 177.071 176.600 -0.011 0.000 1.027 425 E CA -0.375 56.019 56.400 -0.011 0.000 0.843 425 E CB 1.509 31.201 29.700 -0.013 0.000 1.062 425 E HN 0.203 nan 8.360 nan 0.000 0.401 426 E N 3.305 123.494 120.200 -0.019 0.000 2.444 426 E HA 0.123 4.473 4.350 0.002 0.000 0.203 426 E C -0.221 176.360 176.600 -0.032 0.000 0.847 426 E CA 0.139 56.529 56.400 -0.017 0.000 1.142 426 E CB 0.474 30.168 29.700 -0.010 0.000 1.125 426 E HN 0.503 nan 8.360 nan 0.000 0.521 427 Q N 0.426 120.189 119.800 -0.061 0.000 2.386 427 Q HA 0.413 4.754 4.340 0.002 0.000 0.274 427 Q C -2.756 173.158 176.000 -0.142 0.000 1.011 427 Q CA -2.340 53.403 55.803 -0.101 0.000 0.867 427 Q CB 2.742 31.377 28.738 -0.171 0.000 1.409 427 Q HN 0.065 nan 8.270 nan 0.000 0.395 428 P HA 0.042 nan 4.420 nan 0.000 0.268 428 P C -1.041 176.105 177.300 -0.256 0.000 1.204 428 P CA -0.009 62.983 63.100 -0.180 0.000 0.768 428 P CB 0.574 32.170 31.700 -0.174 0.000 0.842 429 A N 4.818 127.548 122.820 -0.150 0.000 2.457 429 A HA 0.314 4.635 4.320 0.002 0.000 0.298 429 A C 0.460 178.078 177.584 0.056 0.000 1.288 429 A CA -0.477 51.537 52.037 -0.038 0.000 0.956 429 A CB -1.049 17.975 19.000 0.039 0.000 1.135 429 A HN 0.407 nan 8.150 nan 0.000 0.535 430 Y N 1.745 121.965 120.300 -0.133 0.000 2.227 430 Y HA 0.298 4.849 4.550 0.002 0.000 0.405 430 Y C 0.949 176.792 175.900 -0.096 0.000 1.290 430 Y CA -0.740 57.256 58.100 -0.175 0.000 1.892 430 Y CB -1.050 37.195 38.460 -0.358 0.000 1.626 430 Y HN 0.699 nan 8.280 nan 0.000 0.700 431 Y N -2.777 117.464 120.300 -0.098 0.000 2.698 431 Y HA 0.466 5.016 4.550 0.001 0.000 0.185 431 Y C 1.297 176.816 175.900 -0.636 0.000 1.078 431 Y CA -0.965 57.012 58.100 -0.205 0.000 1.571 431 Y CB -0.859 37.573 38.460 -0.048 0.000 1.086 431 Y HN 0.356 nan 8.280 nan 0.000 0.487 432 F N 0.141 120.042 119.950 -0.080 0.000 2.422 432 F HA 0.665 5.193 4.527 0.002 0.000 0.235 432 F C -0.181 175.323 175.800 -0.493 0.000 1.125 432 F CA 0.714 58.456 58.000 -0.430 0.000 0.977 432 F CB 0.071 38.815 39.000 -0.428 0.000 1.085 432 F HN 0.570 nan 8.300 nan 0.000 0.635 433 A N -0.047 122.838 122.820 0.109 0.000 1.923 433 A HA 0.444 4.765 4.320 0.002 0.000 0.322 433 A C -1.902 175.753 177.584 0.119 0.000 0.702 433 A CA -0.179 51.904 52.037 0.077 0.000 0.530 433 A CB -0.724 18.265 19.000 -0.018 0.000 1.493 433 A HN 0.899 nan 8.150 nan 0.000 0.353 434 V N 1.026 121.017 119.914 0.127 0.000 3.120 434 V HA 0.904 5.024 4.120 0.002 0.000 0.303 434 V C -0.330 175.862 176.094 0.164 0.000 1.238 434 V CA 0.147 62.527 62.300 0.134 0.000 1.008 434 V CB 2.102 34.020 31.823 0.157 0.000 1.064 434 V HN 2.626 nan 8.190 nan 0.000 0.434 435 A N 5.016 127.930 122.820 0.158 0.000 2.256 435 A HA 0.802 5.123 4.320 0.002 0.000 0.317 435 A C -0.717 176.877 177.584 0.018 0.000 1.318 435 A CA -0.410 51.699 52.037 0.120 0.000 0.894 435 A CB 1.004 20.185 19.000 0.303 0.000 1.165 435 A HN 1.058 nan 8.150 nan 0.000 0.525 436 V N 3.039 122.905 119.914 -0.079 0.000 2.837 436 V HA 0.687 4.808 4.120 0.002 0.000 0.310 436 V C 0.500 176.524 176.094 -0.117 0.000 1.059 436 V CA -0.027 62.233 62.300 -0.067 0.000 1.004 436 V CB 1.364 33.120 31.823 -0.113 0.000 1.045 436 V HN 1.074 nan 8.190 nan 0.000 0.465 437 V N 1.136 121.036 119.914 -0.023 0.000 3.076 437 V HA 0.696 4.817 4.120 0.002 0.000 0.311 437 V C -0.627 175.581 176.094 0.190 0.000 1.461 437 V CA -0.939 61.366 62.300 0.009 0.000 1.029 437 V CB 1.692 33.531 31.823 0.026 0.000 1.061 437 V HN 0.732 nan 8.190 nan 0.000 0.474 438 K N -0.677 119.841 120.400 0.196 0.000 2.066 438 K HA 0.569 4.890 4.320 0.002 0.000 0.261 438 K C 1.016 177.677 176.600 0.102 0.000 0.992 438 K CA -0.797 55.645 56.287 0.258 0.000 1.309 438 K CB 0.181 32.822 32.500 0.235 0.000 2.459 438 K HN 0.460 nan 8.250 nan 0.000 0.942 439 K N 1.379 121.805 120.400 0.044 0.000 1.969 439 K HA -0.062 4.259 4.320 0.002 0.000 0.216 439 K C 0.797 177.406 176.600 0.015 0.000 1.048 439 K CA 1.401 57.693 56.287 0.009 0.000 0.948 439 K CB -1.128 31.367 32.500 -0.008 0.000 0.726 439 K HN 0.656 nan 8.250 nan 0.000 0.442 440 S N 2.081 117.791 115.700 0.018 0.000 3.211 440 S HA -0.065 4.405 4.470 0.002 0.000 0.375 440 S C 0.492 175.104 174.600 0.020 0.000 0.945 440 S CA 0.012 58.221 58.200 0.016 0.000 1.951 440 S CB -0.492 62.719 63.200 0.018 0.000 1.183 440 S HN 0.141 nan 8.310 nan 0.000 0.649 441 S N 2.256 117.965 115.700 0.015 0.000 3.870 441 S HA 0.392 4.863 4.470 0.002 0.000 0.198 441 S C 1.296 175.907 174.600 0.019 0.000 1.336 441 S CA 0.037 58.248 58.200 0.018 0.000 1.049 441 S CB -0.826 62.380 63.200 0.011 0.000 1.412 441 S HN 0.897 nan 8.310 nan 0.000 0.448 442 A N 1.400 124.233 122.820 0.022 0.000 2.055 442 A HA 0.437 4.758 4.320 0.002 0.000 0.205 442 A C 0.522 178.122 177.584 0.028 0.000 1.235 442 A CA 0.042 52.091 52.037 0.020 0.000 0.822 442 A CB 0.134 19.143 19.000 0.015 0.000 0.903 442 A HN 0.568 nan 8.150 nan 0.000 0.473 443 I N 1.412 122.004 120.570 0.036 0.000 2.440 443 I HA 0.425 4.596 4.170 0.002 0.000 0.294 443 I C 0.501 176.661 176.117 0.072 0.000 0.995 443 I CA 0.199 61.528 61.300 0.049 0.000 1.306 443 I CB 1.885 39.914 38.000 0.049 0.000 1.407 443 I HN 0.333 nan 8.210 nan 0.000 0.501 444 T N 0.956 115.565 114.554 0.091 0.000 2.816 444 T HA 0.160 4.511 4.350 0.002 0.000 0.299 444 T C 0.399 175.217 174.700 0.196 0.000 1.230 444 T CA -0.781 61.402 62.100 0.139 0.000 1.007 444 T CB 1.096 70.029 68.868 0.109 0.000 1.289 444 T HN 0.760 nan 8.240 nan 0.000 0.508 445 W N 1.921 123.263 121.300 0.070 0.000 2.332 445 W HA -0.163 4.498 4.660 0.002 0.000 0.321 445 W C 1.268 177.844 176.519 0.095 0.000 1.219 445 W CA 1.903 59.309 57.345 0.101 0.000 1.277 445 W CB -0.307 29.205 29.460 0.086 0.000 1.161 445 W HN 0.786 nan 8.180 nan 0.000 0.476 446 N N 1.259 119.974 118.700 0.024 0.000 2.609 446 N HA -0.152 4.589 4.740 0.002 0.000 0.190 446 N C 0.769 176.231 175.510 -0.079 0.000 1.157 446 N CA 1.180 54.180 53.050 -0.082 0.000 0.918 446 N CB -0.561 37.941 38.487 0.026 0.000 0.978 446 N HN 0.401 nan 8.380 nan 0.000 0.448 447 N N 0.576 119.242 118.700 -0.057 0.000 2.171 447 N HA 0.011 4.752 4.740 0.002 0.000 0.212 447 N C 1.183 176.638 175.510 -0.092 0.000 1.184 447 N CA -0.269 52.748 53.050 -0.056 0.000 0.888 447 N CB -0.333 38.147 38.487 -0.012 0.000 1.038 447 N HN -0.035 nan 8.380 nan 0.000 0.517 448 L N 1.104 122.252 121.223 -0.126 0.000 2.261 448 L HA -0.006 4.335 4.340 0.002 0.000 0.216 448 L C 1.178 177.840 176.870 -0.347 0.000 1.114 448 L CA 1.090 55.862 54.840 -0.113 0.000 0.777 448 L CB -0.664 41.345 42.059 -0.083 0.000 0.910 448 L HN 0.384 nan 8.230 nan 0.000 0.440 449 Q N -0.639 118.821 119.800 -0.568 0.000 2.286 449 Q HA 0.243 4.584 4.340 0.002 0.000 0.290 449 Q C 1.166 176.888 176.000 -0.463 0.000 1.049 449 Q CA 0.819 56.049 55.803 -0.955 0.000 0.923 449 Q CB 0.149 28.500 28.738 -0.645 0.000 1.183 449 Q HN 0.447 nan 8.270 nan 0.000 0.383 450 G N 2.873 111.420 108.800 -0.420 0.000 2.179 450 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 450 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 450 G C -0.025 174.890 174.900 0.025 0.000 0.977 450 G CA 0.204 45.230 45.100 -0.123 0.000 0.641 450 G HN 0.511 nan 8.290 nan 0.000 0.533 451 K N 0.082 120.562 120.400 0.133 0.000 2.440 451 K HA 0.533 4.854 4.320 0.002 0.000 0.252 451 K C 0.551 177.241 176.600 0.150 0.000 1.044 451 K CA -0.291 56.086 56.287 0.150 0.000 0.962 451 K CB 0.266 32.860 32.500 0.157 0.000 1.269 451 K HN 0.260 nan 8.250 nan 0.000 0.505 452 K N 1.103 121.503 120.400 -0.001 0.000 2.316 452 K HA 0.216 4.537 4.320 0.002 0.000 0.267 452 K C -0.460 175.970 176.600 -0.283 0.000 1.025 452 K CA -0.316 55.919 56.287 -0.086 0.000 0.896 452 K CB 1.132 33.597 32.500 -0.059 0.000 1.124 452 K HN 0.586 nan 8.250 nan 0.000 0.451 453 S N 0.884 116.245 115.700 -0.566 0.000 2.593 453 S HA 0.540 5.011 4.470 0.002 0.000 0.297 453 S C -0.136 174.281 174.600 -0.304 0.000 1.112 453 S CA -0.919 56.892 58.200 -0.647 0.000 1.043 453 S CB 1.002 63.499 63.200 -1.173 0.000 1.054 453 S HN 0.545 nan 8.310 nan 0.000 0.516 454 C N 2.169 121.263 119.300 -0.343 0.000 2.351 454 C HA 0.792 5.252 4.460 0.002 0.000 0.326 454 C C -0.484 174.461 174.990 -0.075 0.000 1.272 454 C CA -0.622 58.301 59.018 -0.159 0.000 1.650 454 C CB -0.578 26.986 27.740 -0.293 0.000 2.257 454 C HN 0.975 nan 8.230 nan 0.000 0.505 455 H N -0.471 118.680 119.070 0.135 0.000 2.768 455 H HA 0.397 4.954 4.556 0.001 0.000 0.371 455 H C 1.233 176.668 175.328 0.178 0.000 1.151 455 H CA -0.019 56.192 56.048 0.270 0.000 1.165 455 H CB 1.181 31.207 29.762 0.440 0.000 1.722 455 H HN 0.669 nan 8.280 nan 0.000 0.543 456 T N -0.418 114.294 114.554 0.263 0.000 2.737 456 T HA 0.153 4.504 4.350 0.002 0.000 0.269 456 T C 0.800 175.502 174.700 0.004 0.000 1.040 456 T CA 0.988 63.109 62.100 0.035 0.000 1.142 456 T CB -0.060 68.786 68.868 -0.038 0.000 0.861 456 T HN 0.887 nan 8.240 nan 0.000 0.456 457 A N -0.760 122.153 122.820 0.155 0.000 2.583 457 A HA 0.524 4.844 4.320 0.002 0.000 0.300 457 A C -0.643 176.980 177.584 0.064 0.000 0.966 457 A CA -0.664 51.469 52.037 0.159 0.000 0.673 457 A CB 0.310 19.454 19.000 0.241 0.000 1.297 457 A HN 0.371 nan 8.150 nan 0.000 0.418 458 V N 0.792 120.596 119.914 -0.183 0.000 3.185 458 V HA 0.515 4.636 4.120 0.002 0.000 0.305 458 V C 1.857 177.773 176.094 -0.297 0.000 1.090 458 V CA 1.431 63.382 62.300 -0.583 0.000 1.107 458 V CB 1.043 32.240 31.823 -1.043 0.000 1.061 458 V HN 2.747 nan 8.190 nan 0.000 0.480 459 G N 2.143 110.763 108.800 -0.299 0.000 2.166 459 G HA2 -0.255 3.706 3.960 0.002 0.000 0.260 459 G HA3 -0.255 3.706 3.960 0.002 0.000 0.260 459 G C 0.247 175.187 174.900 0.065 0.000 0.986 459 G CA 0.440 45.506 45.100 -0.057 0.000 0.683 459 G HN 0.639 nan 8.290 nan 0.000 0.527 460 R N -0.447 120.145 120.500 0.154 0.000 2.664 460 R HA 0.566 4.907 4.340 0.002 0.000 0.286 460 R C 1.702 178.121 176.300 0.197 0.000 0.967 460 R CA -0.108 56.086 56.100 0.156 0.000 0.933 460 R CB 0.854 31.231 30.300 0.129 0.000 1.146 460 R HN 0.159 nan 8.270 nan 0.000 0.468 461 T N 1.360 116.014 114.554 0.166 0.000 2.486 461 T HA -0.295 4.056 4.350 0.002 0.000 0.257 461 T C 1.919 176.684 174.700 0.108 0.000 1.175 461 T CA 1.837 64.002 62.100 0.108 0.000 1.207 461 T CB -0.437 68.484 68.868 0.088 0.000 0.864 461 T HN 0.750 nan 8.240 nan 0.000 0.405 462 A N 1.583 124.524 122.820 0.202 0.000 1.869 462 A HA -0.047 4.274 4.320 0.002 0.000 0.218 462 A C 2.631 180.370 177.584 0.257 0.000 1.203 462 A CA 2.378 54.563 52.037 0.245 0.000 0.638 462 A CB -1.507 17.755 19.000 0.436 0.000 0.831 462 A HN 0.627 nan 8.150 nan 0.000 0.450 463 G N -3.675 105.314 108.800 0.316 0.000 2.595 463 G HA2 0.043 4.004 3.960 0.002 0.000 0.213 463 G HA3 0.043 4.004 3.960 0.002 0.000 0.213 463 G C 1.359 176.521 174.900 0.437 0.000 1.141 463 G CA 0.731 46.061 45.100 0.384 0.000 0.806 463 G HN 0.637 nan 8.290 nan 0.000 0.530 464 W N 0.418 121.800 121.300 0.136 0.000 3.614 464 W HA 0.080 4.741 4.660 0.001 0.000 0.229 464 W C 1.676 178.178 176.519 -0.028 0.000 0.916 464 W CA 0.210 57.590 57.345 0.060 0.000 2.162 464 W CB 0.093 29.540 29.460 -0.023 0.000 1.061 464 W HN 0.061 nan 8.180 nan 0.000 0.704 465 N N 1.508 120.211 118.700 0.005 0.000 2.039 465 N HA -0.191 4.550 4.740 0.002 0.000 0.193 465 N C 1.618 177.038 175.510 -0.150 0.000 1.044 465 N CA 2.360 55.362 53.050 -0.081 0.000 0.847 465 N CB -0.953 37.571 38.487 0.061 0.000 1.030 465 N HN 0.069 nan 8.380 nan 0.000 0.422 466 I N 1.702 122.207 120.570 -0.108 0.000 2.113 466 I HA -0.142 4.029 4.170 0.002 0.000 0.238 466 I C -0.615 175.426 176.117 -0.126 0.000 1.070 466 I CA 1.370 62.606 61.300 -0.107 0.000 1.332 466 I CB -2.616 35.309 38.000 -0.125 0.000 1.044 466 I HN 0.112 nan 8.210 nan 0.000 0.402 467 P HA -0.191 nan 4.420 nan 0.000 0.213 467 P C 1.884 179.054 177.300 -0.217 0.000 1.170 467 P CA 1.816 64.755 63.100 -0.269 0.000 0.902 467 P CB -0.187 30.909 31.700 -1.006 0.000 0.789 468 M N -0.768 118.583 119.600 -0.416 0.000 2.213 468 M HA -0.018 4.463 4.480 0.002 0.000 0.263 468 M C 2.443 178.674 176.300 -0.115 0.000 1.062 468 M CA 1.661 56.744 55.300 -0.363 0.000 1.105 468 M CB -2.433 29.602 32.600 -0.941 0.000 1.385 468 M HN 0.021 nan 8.290 nan 0.000 0.417 469 G N 0.749 109.474 108.800 -0.126 0.000 2.484 469 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 469 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 469 G C 1.453 176.381 174.900 0.046 0.000 1.219 469 G CA 0.444 45.537 45.100 -0.011 0.000 0.791 469 G HN 0.288 nan 8.290 nan 0.000 0.550 470 L N 0.930 122.181 121.223 0.047 0.000 2.021 470 L HA -0.086 4.255 4.340 0.002 0.000 0.215 470 L C 2.902 179.833 176.870 0.101 0.000 1.074 470 L CA 1.089 56.001 54.840 0.120 0.000 0.760 470 L CB -1.053 41.147 42.059 0.236 0.000 0.889 470 L HN 0.252 nan 8.230 nan 0.000 0.433 471 I N -1.542 119.038 120.570 0.017 0.000 2.226 471 I HA -0.343 3.828 4.170 0.002 0.000 0.245 471 I C 2.556 178.529 176.117 -0.240 0.000 1.100 471 I CA 1.369 62.518 61.300 -0.250 0.000 1.374 471 I CB -0.399 37.321 38.000 -0.467 0.000 1.057 471 I HN 0.349 nan 8.210 nan 0.000 0.413 472 H N 1.071 120.035 119.070 -0.178 0.000 2.491 472 H HA -0.125 4.432 4.556 0.001 0.000 0.290 472 H C 1.973 177.240 175.328 -0.101 0.000 1.050 472 H CA 1.345 57.308 56.048 -0.142 0.000 1.309 472 H CB -0.162 29.603 29.762 0.005 0.000 1.392 472 H HN 0.209 nan 8.280 nan 0.000 0.554 473 N N 0.511 119.130 118.700 -0.134 0.000 2.120 473 N HA -0.133 4.608 4.740 0.002 0.000 0.188 473 N C 1.535 176.948 175.510 -0.161 0.000 1.024 473 N CA 1.265 54.226 53.050 -0.148 0.000 0.852 473 N CB 0.069 38.536 38.487 -0.033 0.000 1.003 473 N HN 0.447 nan 8.380 nan 0.000 0.424 474 K N -0.355 119.965 120.400 -0.133 0.000 2.031 474 K HA -0.052 4.269 4.320 0.002 0.000 0.205 474 K C 2.079 178.572 176.600 -0.178 0.000 1.049 474 K CA 1.743 57.953 56.287 -0.128 0.000 0.939 474 K CB -0.202 32.224 32.500 -0.124 0.000 0.717 474 K HN 0.357 nan 8.250 nan 0.000 0.438 475 T N -2.744 111.664 114.554 -0.243 0.000 3.014 475 T HA 0.085 4.436 4.350 0.002 0.000 0.263 475 T C 1.579 176.164 174.700 -0.193 0.000 1.078 475 T CA 0.703 62.678 62.100 -0.210 0.000 1.135 475 T CB -0.011 68.715 68.868 -0.237 0.000 0.895 475 T HN 0.369 nan 8.240 nan 0.000 0.480 476 G N 1.473 110.078 108.800 -0.325 0.000 2.155 476 G HA2 -0.250 3.711 3.960 0.002 0.000 0.257 476 G HA3 -0.250 3.711 3.960 0.002 0.000 0.257 476 G C 0.201 175.089 174.900 -0.021 0.000 0.983 476 G CA 0.508 45.447 45.100 -0.270 0.000 0.676 476 G HN 1.358 nan 8.290 nan 0.000 0.528 477 S N -1.955 113.783 115.700 0.063 0.000 2.599 477 S HA 0.580 5.051 4.470 0.002 0.000 0.294 477 S C 0.323 174.874 174.600 -0.082 0.000 1.094 477 S CA -0.272 57.943 58.200 0.025 0.000 0.931 477 S CB 2.125 65.277 63.200 -0.079 0.000 1.093 477 S HN 0.693 nan 8.310 nan 0.000 0.488 478 C N 1.687 120.844 119.300 -0.237 0.000 2.293 478 C HA 0.355 4.816 4.460 0.002 0.000 0.380 478 C C 1.274 175.845 174.990 -0.699 0.000 1.343 478 C CA -0.429 58.293 59.018 -0.492 0.000 1.754 478 C CB -2.392 25.293 27.740 -0.092 0.000 2.265 478 C HN 0.936 nan 8.230 nan 0.000 0.579 479 D N 0.540 120.513 120.400 -0.711 0.000 2.347 479 D HA -0.026 4.615 4.640 0.002 0.000 0.215 479 D C 1.553 177.648 176.300 -0.341 0.000 0.976 479 D CA 0.376 54.133 54.000 -0.405 0.000 0.884 479 D CB -0.067 40.600 40.800 -0.221 0.000 0.915 479 D HN 0.383 nan 8.370 nan 0.000 0.526 480 F N 1.170 121.170 119.950 0.083 0.000 2.084 480 F HA -0.426 4.102 4.527 0.002 0.000 0.240 480 F C 2.157 178.111 175.800 0.256 0.000 1.101 480 F CA 1.929 60.023 58.000 0.157 0.000 1.657 480 F CB -1.556 37.609 39.000 0.276 0.000 0.785 480 F HN 0.142 nan 8.300 nan 0.000 0.430 481 D N 0.212 120.842 120.400 0.383 0.000 2.088 481 D HA -0.210 4.431 4.640 0.002 0.000 0.191 481 D C 1.014 177.461 176.300 0.245 0.000 0.992 481 D CA 1.776 55.957 54.000 0.302 0.000 0.831 481 D CB -0.557 40.369 40.800 0.210 0.000 0.973 481 D HN 0.326 nan 8.370 nan 0.000 0.447 482 D N -0.832 119.658 120.400 0.149 0.000 2.608 482 D HA -0.007 4.634 4.640 0.002 0.000 0.224 482 D C -0.144 176.228 176.300 0.119 0.000 1.123 482 D CA -0.114 53.948 54.000 0.104 0.000 1.030 482 D CB -0.576 40.257 40.800 0.055 0.000 1.093 482 D HN 0.243 nan 8.370 nan 0.000 0.497 483 Y N 1.849 122.137 120.300 -0.020 0.000 3.006 483 Y HA 0.278 4.829 4.550 0.002 0.000 0.236 483 Y C -0.640 175.173 175.900 -0.145 0.000 1.088 483 Y CA -0.204 57.802 58.100 -0.157 0.000 1.307 483 Y CB 0.022 38.321 38.460 -0.268 0.000 1.445 483 Y HN -0.072 nan 8.280 nan 0.000 0.433 484 F N 0.572 120.503 119.950 -0.031 0.000 2.380 484 F HA 0.330 4.858 4.527 0.001 0.000 0.321 484 F C 1.971 177.758 175.800 -0.022 0.000 1.103 484 F CA 0.595 58.546 58.000 -0.082 0.000 1.067 484 F CB 1.200 40.257 39.000 0.095 0.000 1.265 484 F HN -0.043 nan 8.300 nan 0.000 0.517 485 S N -0.060 115.747 115.700 0.178 0.000 2.368 485 S HA -0.034 4.437 4.470 0.002 0.000 0.224 485 S C -0.020 174.646 174.600 0.111 0.000 1.029 485 S CA 1.382 59.642 58.200 0.099 0.000 0.988 485 S CB -0.482 62.757 63.200 0.066 0.000 0.838 485 S HN 0.744 nan 8.310 nan 0.000 0.462 486 E N -2.648 117.631 120.200 0.132 0.000 2.382 486 E HA 0.511 4.862 4.350 0.002 0.000 0.280 486 E C -0.341 176.306 176.600 0.078 0.000 1.161 486 E CA -0.759 55.709 56.400 0.113 0.000 0.905 486 E CB 0.376 30.122 29.700 0.076 0.000 1.268 486 E HN 0.319 nan 8.360 nan 0.000 0.426 487 G N -0.522 108.325 108.800 0.078 0.000 2.510 487 G HA2 0.486 4.447 3.960 0.002 0.000 0.277 487 G HA3 0.486 4.447 3.960 0.002 0.000 0.277 487 G C -1.607 173.348 174.900 0.092 0.000 1.223 487 G CA -0.024 45.096 45.100 0.034 0.000 0.887 487 G HN 0.958 nan 8.290 nan 0.000 0.485 488 C N 0.208 119.586 119.300 0.130 0.000 2.482 488 C HA 0.917 5.378 4.460 0.002 0.000 0.317 488 C C -0.182 174.963 174.990 0.257 0.000 1.197 488 C CA 0.483 59.604 59.018 0.172 0.000 1.432 488 C CB 0.214 28.062 27.740 0.180 0.000 2.062 488 C HN 1.828 nan 8.230 nan 0.000 0.471 489 A N 7.210 130.132 122.820 0.169 0.000 2.599 489 A HA 0.694 5.015 4.320 0.002 0.000 0.281 489 A C -3.055 174.543 177.584 0.024 0.000 1.137 489 A CA -0.931 51.178 52.037 0.119 0.000 0.767 489 A CB 0.783 19.764 19.000 -0.032 0.000 1.266 489 A HN 0.662 nan 8.150 nan 0.000 0.420 490 P HA 0.271 nan 4.420 nan 0.000 0.264 490 P C 1.221 178.482 177.300 -0.064 0.000 1.183 490 P CA 2.325 65.454 63.100 0.048 0.000 0.763 490 P CB 0.790 32.597 31.700 0.178 0.000 0.807 491 G N 1.569 110.317 108.800 -0.087 0.000 2.179 491 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 491 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 491 G C 0.530 175.347 174.900 -0.138 0.000 0.977 491 G CA -0.003 45.024 45.100 -0.123 0.000 0.641 491 G HN 0.575 nan 8.290 nan 0.000 0.533 492 S N 2.162 117.785 115.700 -0.128 0.000 2.576 492 S HA 0.438 4.908 4.470 0.002 0.000 0.272 492 S C -1.616 172.942 174.600 -0.070 0.000 1.352 492 S CA -0.068 58.059 58.200 -0.121 0.000 1.021 492 S CB 1.011 64.164 63.200 -0.079 0.000 0.887 492 S HN 0.383 nan 8.310 nan 0.000 0.542 493 P HA 0.205 nan 4.420 nan 0.000 0.270 493 P C -2.361 174.931 177.300 -0.013 0.000 1.242 493 P CA -1.453 61.627 63.100 -0.032 0.000 0.768 493 P CB 0.384 32.072 31.700 -0.021 0.000 0.820 494 P HA -0.199 nan 4.420 nan 0.000 0.221 494 P C 1.043 178.350 177.300 0.011 0.000 1.141 494 P CA 1.483 64.582 63.100 -0.002 0.000 0.794 494 P CB -0.289 31.406 31.700 -0.007 0.000 0.764 495 N N -2.198 116.510 118.700 0.013 0.000 2.463 495 N HA -0.045 4.696 4.740 0.002 0.000 0.181 495 N C 0.536 176.067 175.510 0.035 0.000 1.078 495 N CA 0.097 53.160 53.050 0.022 0.000 0.902 495 N CB -0.672 37.826 38.487 0.019 0.000 0.970 495 N HN -0.129 nan 8.380 nan 0.000 0.451 496 S N 0.398 116.121 115.700 0.038 0.000 2.533 496 S HA 0.081 4.552 4.470 0.002 0.000 0.282 496 S C 1.291 175.933 174.600 0.070 0.000 1.304 496 S CA -0.646 57.590 58.200 0.059 0.000 1.063 496 S CB 0.452 63.685 63.200 0.056 0.000 0.881 496 S HN 0.269 nan 8.310 nan 0.000 0.493 497 R N 3.431 123.984 120.500 0.089 0.000 2.211 497 R HA -0.090 4.251 4.340 0.002 0.000 0.240 497 R C 1.177 177.545 176.300 0.113 0.000 1.144 497 R CA 1.180 57.338 56.100 0.097 0.000 0.992 497 R CB -0.502 29.866 30.300 0.113 0.000 0.869 497 R HN 0.667 nan 8.270 nan 0.000 0.462 498 L N -0.346 120.956 121.223 0.132 0.000 2.645 498 L HA 0.057 4.398 4.340 0.002 0.000 0.234 498 L C 1.201 178.130 176.870 0.099 0.000 1.165 498 L CA -0.185 54.739 54.840 0.141 0.000 0.944 498 L CB 0.242 42.416 42.059 0.193 0.000 1.149 498 L HN 0.150 nan 8.230 nan 0.000 0.446 499 C N -1.658 117.688 119.300 0.077 0.000 3.403 499 C HA 0.097 4.558 4.460 0.002 0.000 0.317 499 C C 2.456 177.487 174.990 0.067 0.000 1.346 499 C CA -0.449 58.606 59.018 0.062 0.000 1.743 499 C CB 0.320 28.081 27.740 0.035 0.000 2.308 499 C HN 0.390 nan 8.230 nan 0.000 0.675 500 K N 1.801 122.243 120.400 0.069 0.000 2.044 500 K HA -0.065 4.256 4.320 0.002 0.000 0.210 500 K C 1.535 178.179 176.600 0.073 0.000 1.049 500 K CA 1.670 57.994 56.287 0.062 0.000 0.927 500 K CB -0.345 32.191 32.500 0.060 0.000 0.713 500 K HN 0.451 nan 8.250 nan 0.000 0.443 501 L N -0.097 121.181 121.223 0.092 0.000 2.509 501 L HA 0.058 4.399 4.340 0.002 0.000 0.222 501 L C 0.394 177.402 176.870 0.228 0.000 1.123 501 L CA -0.429 54.487 54.840 0.127 0.000 0.856 501 L CB -0.185 41.925 42.059 0.083 0.000 0.985 501 L HN 0.064 nan 8.230 nan 0.000 0.456 502 C N 1.337 120.754 119.300 0.195 0.000 2.642 502 C HA 0.003 4.463 4.460 0.002 0.000 0.420 502 C C 1.756 176.759 174.990 0.021 0.000 1.349 502 C CA -0.343 58.786 59.018 0.185 0.000 1.821 502 C CB 0.491 28.300 27.740 0.115 0.000 2.637 502 C HN 0.464 nan 8.230 nan 0.000 0.605 503 Q N 1.526 121.208 119.800 -0.196 0.000 2.319 503 Q HA 0.214 4.555 4.340 0.002 0.000 0.209 503 Q C 1.334 177.225 176.000 -0.181 0.000 0.884 503 Q CA 0.791 56.464 55.803 -0.217 0.000 0.938 503 Q CB 0.247 28.758 28.738 -0.377 0.000 1.098 503 Q HN 1.177 nan 8.270 nan 0.000 0.517 504 G N 1.604 110.304 108.800 -0.166 0.000 2.569 504 G HA2 -0.267 3.694 3.960 0.002 0.000 0.259 504 G HA3 -0.267 3.694 3.960 0.002 0.000 0.259 504 G C -0.270 174.557 174.900 -0.122 0.000 1.263 504 G CA -0.037 44.998 45.100 -0.108 0.000 0.928 504 G HN 0.244 nan 8.290 nan 0.000 0.572 505 S N 1.896 117.545 115.700 -0.085 0.000 3.024 505 S HA 0.461 4.932 4.470 0.002 0.000 0.316 505 S C 1.458 176.000 174.600 -0.098 0.000 1.197 505 S CA 1.215 59.358 58.200 -0.094 0.000 1.097 505 S CB -0.248 62.897 63.200 -0.092 0.000 1.471 505 S HN 2.423 nan 8.310 nan 0.000 0.543 506 G N 3.338 112.065 108.800 -0.122 0.000 2.687 506 G HA2 -0.324 3.637 3.960 0.002 0.000 0.303 506 G HA3 -0.324 3.637 3.960 0.002 0.000 0.303 506 G C 0.313 175.145 174.900 -0.112 0.000 1.209 506 G CA 0.668 45.704 45.100 -0.107 0.000 0.968 506 G HN 0.617 nan 8.290 nan 0.000 0.549 507 E N 1.359 121.516 120.200 -0.072 0.000 2.858 507 E HA 0.205 4.556 4.350 0.002 0.000 0.195 507 E C -0.193 176.382 176.600 -0.041 0.000 0.952 507 E CA 0.340 56.705 56.400 -0.057 0.000 1.294 507 E CB -0.485 29.192 29.700 -0.039 0.000 1.048 507 E HN 0.581 nan 8.360 nan 0.000 0.485 508 N N 1.943 120.618 118.700 -0.042 0.000 2.663 508 N HA 0.306 5.046 4.740 0.002 0.000 0.250 508 N C 0.756 176.248 175.510 -0.030 0.000 1.129 508 N CA -0.012 53.019 53.050 -0.032 0.000 0.995 508 N CB 1.184 39.652 38.487 -0.031 0.000 1.324 508 N HN 0.135 nan 8.380 nan 0.000 0.512 509 L N 1.127 122.335 121.223 -0.025 0.000 3.601 509 L HA -0.464 3.877 4.340 0.002 0.000 0.053 509 L C 0.922 177.779 176.870 -0.021 0.000 4.292 509 L CA 1.905 56.733 54.840 -0.020 0.000 0.729 509 L CB -1.481 40.569 42.059 -0.015 0.000 3.467 509 L HN 0.376 nan 8.230 nan 0.000 0.777 510 L N -0.262 120.950 121.223 -0.018 0.000 2.386 510 L HA -0.295 4.046 4.340 0.002 0.000 0.248 510 L C 1.448 178.313 176.870 -0.008 0.000 1.129 510 L CA 2.698 57.533 54.840 -0.008 0.000 0.812 510 L CB -1.488 40.569 42.059 -0.004 0.000 0.995 510 L HN 0.736 nan 8.230 nan 0.000 0.419 511 E N -1.442 118.752 120.200 -0.010 0.000 3.303 511 E HA 0.107 4.458 4.350 0.002 0.000 0.215 511 E C 0.823 177.404 176.600 -0.032 0.000 1.181 511 E CA -0.148 56.243 56.400 -0.015 0.000 0.998 511 E CB 0.764 30.468 29.700 0.008 0.000 1.312 511 E HN 0.193 nan 8.360 nan 0.000 0.412 512 K N 0.231 120.613 120.400 -0.030 0.000 2.127 512 K HA -0.174 4.146 4.320 0.002 0.000 0.208 512 K C 0.728 177.311 176.600 -0.029 0.000 1.047 512 K CA 1.273 57.541 56.287 -0.031 0.000 0.927 512 K CB 0.062 32.551 32.500 -0.018 0.000 0.716 512 K HN 0.398 nan 8.250 nan 0.000 0.450 513 C N 0.878 120.158 119.300 -0.034 0.000 3.151 513 C HA 0.380 4.841 4.460 0.002 0.000 0.249 513 C C -0.646 174.308 174.990 -0.060 0.000 2.249 513 C CA -0.947 58.053 59.018 -0.029 0.000 1.517 513 C CB -0.418 27.312 27.740 -0.017 0.000 2.989 513 C HN 0.046 nan 8.230 nan 0.000 0.476 514 V N 2.288 122.149 119.914 -0.087 0.000 2.644 514 V HA 0.587 4.708 4.120 0.002 0.000 0.295 514 V C 0.830 176.783 176.094 -0.236 0.000 1.053 514 V CA 0.068 62.281 62.300 -0.145 0.000 0.987 514 V CB 1.683 33.419 31.823 -0.145 0.000 1.006 514 V HN 0.579 nan 8.190 nan 0.000 0.472 515 A N 4.170 126.818 122.820 -0.287 0.000 2.922 515 A HA 0.655 4.976 4.320 0.002 0.000 0.298 515 A C 0.290 177.408 177.584 -0.778 0.000 1.588 515 A CA 0.198 51.947 52.037 -0.480 0.000 1.288 515 A CB -0.588 18.282 19.000 -0.218 0.000 1.130 515 A HN 1.131 nan 8.150 nan 0.000 0.557 516 S N -0.620 114.430 115.700 -1.083 0.000 2.595 516 S HA 0.313 4.784 4.470 0.002 0.000 0.270 516 S C 0.179 174.451 174.600 -0.548 0.000 1.145 516 S CA -0.126 57.575 58.200 -0.831 0.000 0.825 516 S CB 0.515 63.474 63.200 -0.403 0.000 1.107 516 S HN 0.536 nan 8.310 nan 0.000 0.461 517 S N 0.597 116.248 115.700 -0.081 0.000 2.894 517 S HA 0.031 4.502 4.470 0.002 0.000 0.231 517 S C 0.452 175.139 174.600 0.145 0.000 0.971 517 S CA 0.126 58.420 58.200 0.157 0.000 1.005 517 S CB -0.997 62.321 63.200 0.196 0.000 0.799 517 S HN 0.722 nan 8.310 nan 0.000 0.527 518 H N 0.594 119.607 119.070 -0.095 0.000 2.487 518 H HA 0.289 4.846 4.556 0.001 0.000 0.290 518 H C 0.210 175.480 175.328 -0.096 0.000 1.081 518 H CA -0.123 55.876 56.048 -0.082 0.000 1.116 518 H CB 0.448 30.156 29.762 -0.090 0.000 1.560 518 H HN 0.355 nan 8.280 nan 0.000 0.548 519 E N 0.753 120.955 120.200 0.003 0.000 2.293 519 E HA 0.151 4.502 4.350 0.002 0.000 0.270 519 E C 0.438 177.003 176.600 -0.059 0.000 0.879 519 E CA -0.714 55.660 56.400 -0.043 0.000 0.756 519 E CB 1.724 31.402 29.700 -0.038 0.000 1.208 519 E HN -0.105 nan 8.360 nan 0.000 0.428 520 K N 2.348 122.623 120.400 -0.209 0.000 2.148 520 K HA -0.070 4.251 4.320 0.002 0.000 0.204 520 K C 0.038 176.466 176.600 -0.288 0.000 1.050 520 K CA 1.097 57.177 56.287 -0.344 0.000 0.942 520 K CB 0.044 32.156 32.500 -0.647 0.000 0.724 520 K HN 0.524 nan 8.250 nan 0.000 0.446 521 Y N -1.092 119.197 120.300 -0.019 0.000 2.720 521 Y HA 0.140 4.690 4.550 0.001 0.000 0.277 521 Y C -0.451 175.463 175.900 0.022 0.000 1.144 521 Y CA -1.220 56.851 58.100 -0.050 0.000 1.221 521 Y CB -0.511 37.916 38.460 -0.054 0.000 1.163 521 Y HN -0.021 nan 8.280 nan 0.000 0.537 522 Y N 1.080 121.400 120.300 0.033 0.000 2.299 522 Y HA 0.576 5.127 4.550 0.002 0.000 0.326 522 Y C 0.871 176.749 175.900 -0.036 0.000 1.164 522 Y CA 0.526 58.626 58.100 -0.000 0.000 1.234 522 Y CB 0.518 38.967 38.460 -0.017 0.000 1.219 522 Y HN 0.417 nan 8.280 nan 0.000 0.497 523 G N 3.680 111.877 108.800 -1.005 0.000 2.660 523 G HA2 -0.320 3.641 3.960 0.002 0.000 0.215 523 G HA3 -0.320 3.641 3.960 0.002 0.000 0.215 523 G C -0.272 174.345 174.900 -0.473 0.000 1.345 523 G CA 0.063 44.617 45.100 -0.911 0.000 0.877 523 G HN 0.637 nan 8.290 nan 0.000 0.549 524 Y N 0.401 120.587 120.300 -0.190 0.000 2.184 524 Y HA -0.003 4.548 4.550 0.001 0.000 0.290 524 Y C 3.464 179.303 175.900 -0.101 0.000 1.129 524 Y CA 2.362 60.392 58.100 -0.117 0.000 1.144 524 Y CB -1.187 37.214 38.460 -0.099 0.000 0.995 524 Y HN 0.598 nan 8.280 nan 0.000 0.513 525 T N -0.341 114.257 114.554 0.073 0.000 2.635 525 T HA -0.216 4.135 4.350 0.002 0.000 0.267 525 T C 2.314 176.974 174.700 -0.066 0.000 1.040 525 T CA 1.691 63.827 62.100 0.060 0.000 1.156 525 T CB -1.095 67.837 68.868 0.106 0.000 0.863 525 T HN 0.572 nan 8.240 nan 0.000 0.430 526 G N 1.171 109.925 108.800 -0.078 0.000 2.446 526 G HA2 -0.093 3.868 3.960 0.002 0.000 0.217 526 G HA3 -0.093 3.868 3.960 0.002 0.000 0.217 526 G C 1.864 176.707 174.900 -0.095 0.000 1.168 526 G CA 1.027 46.087 45.100 -0.067 0.000 0.771 526 G HN 0.607 nan 8.290 nan 0.000 0.551 527 A N 0.377 123.142 122.820 -0.091 0.000 1.908 527 A HA 0.020 4.340 4.320 0.002 0.000 0.218 527 A C 2.364 179.804 177.584 -0.241 0.000 1.181 527 A CA 1.740 53.690 52.037 -0.144 0.000 0.627 527 A CB -0.479 18.483 19.000 -0.062 0.000 0.818 527 A HN 0.457 nan 8.150 nan 0.000 0.445 528 L N -0.030 121.070 121.223 -0.205 0.000 2.079 528 L HA -0.147 4.194 4.340 0.002 0.000 0.210 528 L C 2.430 179.081 176.870 -0.365 0.000 1.081 528 L CA 2.416 57.111 54.840 -0.241 0.000 0.752 528 L CB -0.549 41.475 42.059 -0.059 0.000 0.896 528 L HN 0.502 nan 8.230 nan 0.000 0.433 529 R N -1.590 118.492 120.500 -0.696 0.000 2.115 529 R HA -0.162 4.179 4.340 0.002 0.000 0.226 529 R C 2.473 178.468 176.300 -0.509 0.000 1.100 529 R CA 1.377 56.868 56.100 -1.015 0.000 0.980 529 R CB -0.736 28.617 30.300 -1.578 0.000 0.875 529 R HN 0.586 nan 8.270 nan 0.000 0.445 530 C N 0.456 119.415 119.300 -0.570 0.000 2.435 530 C HA 0.045 4.506 4.460 0.002 0.000 0.279 530 C C 2.504 177.181 174.990 -0.523 0.000 1.321 530 C CA 0.314 58.792 59.018 -0.901 0.000 1.752 530 C CB -1.114 26.025 27.740 -1.001 0.000 1.959 530 C HN 0.612 nan 8.230 nan 0.000 0.500 531 L N 0.119 121.122 121.223 -0.367 0.000 2.017 531 L HA -0.118 4.223 4.340 0.002 0.000 0.208 531 L C 2.628 179.423 176.870 -0.126 0.000 1.073 531 L CA 1.671 56.357 54.840 -0.255 0.000 0.745 531 L CB -0.407 41.481 42.059 -0.285 0.000 0.894 531 L HN 0.238 nan 8.230 nan 0.000 0.432 532 V N -0.159 119.713 119.914 -0.070 0.000 2.295 532 V HA -0.298 3.823 4.120 0.002 0.000 0.246 532 V C 2.282 178.408 176.094 0.053 0.000 1.049 532 V CA 2.039 64.394 62.300 0.093 0.000 1.024 532 V CB -0.416 31.566 31.823 0.264 0.000 0.648 532 V HN 0.487 nan 8.190 nan 0.000 0.447 533 E N -1.123 119.070 120.200 -0.012 0.000 2.076 533 E HA -0.150 4.201 4.350 0.002 0.000 0.190 533 E C 2.062 178.660 176.600 -0.002 0.000 0.979 533 E CA 1.145 57.569 56.400 0.041 0.000 0.807 533 E CB 0.127 29.902 29.700 0.127 0.000 0.761 533 E HN 0.563 nan 8.360 nan 0.000 0.454 534 Q N -1.265 118.477 119.800 -0.097 0.000 2.521 534 Q HA 0.168 4.509 4.340 0.002 0.000 0.215 534 Q C 0.474 176.404 176.000 -0.117 0.000 0.750 534 Q CA 0.439 56.193 55.803 -0.081 0.000 0.945 534 Q CB 0.655 29.358 28.738 -0.058 0.000 1.320 534 Q HN 0.155 nan 8.270 nan 0.000 0.501 535 G N 0.532 109.207 108.800 -0.207 0.000 2.554 535 G HA2 0.091 4.052 3.960 0.002 0.000 0.238 535 G HA3 0.091 4.052 3.960 0.002 0.000 0.238 535 G C -0.435 174.368 174.900 -0.163 0.000 1.259 535 G CA -0.041 44.935 45.100 -0.207 0.000 0.843 535 G HN 0.076 nan 8.290 nan 0.000 0.582 536 D N -0.764 119.541 120.400 -0.158 0.000 2.259 536 D HA 0.058 4.699 4.640 0.002 0.000 0.216 536 D C 0.924 177.123 176.300 -0.168 0.000 0.961 536 D CA 0.776 54.707 54.000 -0.115 0.000 0.878 536 D CB 0.315 41.077 40.800 -0.064 0.000 1.009 536 D HN 0.209 nan 8.370 nan 0.000 0.490 537 V N 0.218 119.952 119.914 -0.300 0.000 2.638 537 V HA 0.795 4.915 4.120 0.002 0.000 0.306 537 V C -0.543 175.117 176.094 -0.724 0.000 1.052 537 V CA -1.425 60.602 62.300 -0.454 0.000 0.885 537 V CB 1.789 33.335 31.823 -0.462 0.000 0.999 537 V HN 0.094 nan 8.190 nan 0.000 0.424 538 A N 3.898 126.305 122.820 -0.688 0.000 2.331 538 A HA 0.925 5.246 4.320 0.002 0.000 0.320 538 A C -1.223 175.964 177.584 -0.661 0.000 1.138 538 A CA -0.331 51.352 52.037 -0.590 0.000 0.790 538 A CB 0.725 19.508 19.000 -0.361 0.000 1.206 538 A HN 0.620 nan 8.150 nan 0.000 0.470 539 F N 2.108 121.994 119.950 -0.106 0.000 2.388 539 F HA 0.752 5.280 4.527 0.001 0.000 0.358 539 F C 0.116 175.943 175.800 0.045 0.000 1.122 539 F CA -0.466 57.525 58.000 -0.015 0.000 1.056 539 F CB 1.294 40.279 39.000 -0.026 0.000 1.155 539 F HN 0.507 nan 8.300 nan 0.000 0.461 540 I N 1.754 122.440 120.570 0.192 0.000 3.395 540 I HA 0.339 4.510 4.170 0.002 0.000 0.318 540 I C -1.435 174.685 176.117 0.005 0.000 1.262 540 I CA -1.084 60.295 61.300 0.133 0.000 0.910 540 I CB 2.301 40.335 38.000 0.057 0.000 1.329 540 I HN 0.528 nan 8.210 nan 0.000 0.485 541 K N 0.198 120.449 120.400 -0.249 0.000 2.087 541 K HA 0.323 4.644 4.320 0.002 0.000 0.255 541 K C 0.491 176.939 176.600 -0.254 0.000 0.988 541 K CA -0.101 56.041 56.287 -0.241 0.000 0.915 541 K CB 0.922 33.107 32.500 -0.525 0.000 1.043 541 K HN 0.728 nan 8.250 nan 0.000 0.457 542 H N -0.630 118.185 119.070 -0.425 0.000 2.560 542 H HA -0.029 4.528 4.556 0.001 0.000 0.283 542 H C 0.442 175.483 175.328 -0.479 0.000 1.028 542 H CA 1.273 56.820 56.048 -0.834 0.000 1.221 542 H CB 0.082 28.941 29.762 -1.505 0.000 1.363 542 H HN 0.623 nan 8.280 nan 0.000 0.594 543 S N -1.207 114.049 115.700 -0.741 0.000 2.535 543 S HA -0.014 4.457 4.470 0.002 0.000 0.214 543 S C 1.667 176.110 174.600 -0.262 0.000 0.980 543 S CA 0.258 58.135 58.200 -0.538 0.000 0.907 543 S CB 0.095 62.995 63.200 -0.499 0.000 0.790 543 S HN 0.441 nan 8.310 nan 0.000 0.510 544 T N 3.086 117.496 114.554 -0.241 0.000 2.720 544 T HA -0.081 4.269 4.350 0.002 0.000 0.268 544 T C 1.939 176.624 174.700 -0.025 0.000 1.037 544 T CA 1.568 63.600 62.100 -0.112 0.000 1.144 544 T CB -0.615 68.193 68.868 -0.099 0.000 0.864 544 T HN 0.301 nan 8.240 nan 0.000 0.444 545 V N 1.366 121.281 119.914 0.002 0.000 2.261 545 V HA -0.056 4.065 4.120 0.002 0.000 0.246 545 V C 2.417 178.570 176.094 0.099 0.000 1.047 545 V CA 1.821 64.175 62.300 0.090 0.000 1.015 545 V CB -1.238 30.687 31.823 0.170 0.000 0.642 545 V HN 0.585 nan 8.190 nan 0.000 0.446 546 G N -0.899 107.936 108.800 0.059 0.000 3.471 546 G HA2 0.194 4.155 3.960 0.002 0.000 0.254 546 G HA3 0.194 4.155 3.960 0.002 0.000 0.254 546 G C 0.679 175.582 174.900 0.005 0.000 1.199 546 G CA 0.059 45.182 45.100 0.039 0.000 1.683 546 G HN 0.580 nan 8.290 nan 0.000 0.625 547 E N -0.957 119.253 120.200 0.016 0.000 2.653 547 E HA 0.054 4.405 4.350 0.002 0.000 0.218 547 E C 0.936 177.555 176.600 0.031 0.000 0.911 547 E CA -0.139 56.266 56.400 0.008 0.000 1.355 547 E CB 0.527 30.222 29.700 -0.009 0.000 1.314 547 E HN 0.264 nan 8.360 nan 0.000 0.686 548 N N -0.474 118.258 118.700 0.053 0.000 2.266 548 N HA 0.039 4.780 4.740 0.002 0.000 0.217 548 N C 1.280 176.779 175.510 -0.018 0.000 1.211 548 N CA 0.213 53.287 53.050 0.040 0.000 0.881 548 N CB 1.172 39.748 38.487 0.148 0.000 1.153 548 N HN -0.084 nan 8.380 nan 0.000 0.489 549 V N 1.405 121.343 119.914 0.040 0.000 2.278 549 V HA 0.045 4.166 4.120 0.002 0.000 0.231 549 V C 0.433 176.512 176.094 -0.025 0.000 1.048 549 V CA 1.268 63.587 62.300 0.032 0.000 1.015 549 V CB -0.206 31.702 31.823 0.141 0.000 0.652 549 V HN 0.113 nan 8.190 nan 0.000 0.466 550 S N 0.600 116.291 115.700 -0.015 0.000 2.681 550 S HA 0.466 4.936 4.470 0.002 0.000 0.313 550 S C 0.680 175.259 174.600 -0.034 0.000 1.137 550 S CA 0.367 58.548 58.200 -0.032 0.000 1.045 550 S CB 0.098 63.283 63.200 -0.025 0.000 1.208 550 S HN 1.095 nan 8.310 nan 0.000 0.523 551 G N 2.380 111.149 108.800 -0.051 0.000 2.273 551 G HA2 -0.287 3.674 3.960 0.002 0.000 0.280 551 G HA3 -0.287 3.674 3.960 0.002 0.000 0.280 551 G C 0.602 175.476 174.900 -0.043 0.000 1.047 551 G CA 0.498 45.568 45.100 -0.051 0.000 0.869 551 G HN 0.673 nan 8.290 nan 0.000 0.502 552 S N -1.170 114.503 115.700 -0.046 0.000 2.566 552 S HA 0.139 4.610 4.470 0.002 0.000 0.234 552 S C 0.777 175.355 174.600 -0.037 0.000 1.075 552 S CA 0.500 58.682 58.200 -0.029 0.000 0.926 552 S CB 0.429 63.621 63.200 -0.013 0.000 0.811 552 S HN 0.713 nan 8.310 nan 0.000 0.518 553 N N 1.431 120.087 118.700 -0.074 0.000 2.392 553 N HA 0.237 4.978 4.740 0.002 0.000 0.283 553 N C -1.184 174.231 175.510 -0.160 0.000 1.003 553 N CA -0.327 52.667 53.050 -0.092 0.000 0.892 553 N CB 0.658 39.072 38.487 -0.121 0.000 1.193 553 N HN 0.039 nan 8.380 nan 0.000 0.487 554 K N 2.246 122.580 120.400 -0.110 0.000 3.127 554 K HA 0.217 4.537 4.320 0.002 0.000 0.236 554 K C -1.027 175.498 176.600 -0.124 0.000 1.271 554 K CA -0.418 55.799 56.287 -0.116 0.000 1.224 554 K CB 0.393 32.856 32.500 -0.063 0.000 1.482 554 K HN 0.456 nan 8.250 nan 0.000 0.435 555 D N 0.706 120.973 120.400 -0.223 0.000 2.272 555 D HA 0.089 4.730 4.640 0.002 0.000 0.247 555 D C 0.571 176.729 176.300 -0.238 0.000 0.990 555 D CA -0.352 53.565 54.000 -0.138 0.000 0.931 555 D CB 1.611 42.436 40.800 0.042 0.000 1.195 555 D HN 0.076 nan 8.370 nan 0.000 0.477 556 D N 0.919 121.288 120.400 -0.052 0.000 2.149 556 D HA -0.136 4.505 4.640 0.002 0.000 0.198 556 D C 2.106 178.402 176.300 -0.007 0.000 0.990 556 D CA 0.849 54.833 54.000 -0.026 0.000 0.839 556 D CB -0.043 40.784 40.800 0.045 0.000 0.948 556 D HN 0.655 nan 8.370 nan 0.000 0.460 557 W N 1.688 123.014 121.300 0.044 0.000 2.342 557 W HA -0.062 4.599 4.660 0.001 0.000 0.297 557 W C 1.720 178.276 176.519 0.063 0.000 1.213 557 W CA 1.167 58.547 57.345 0.058 0.000 1.251 557 W CB -0.983 28.522 29.460 0.076 0.000 1.136 557 W HN -0.074 nan 8.180 nan 0.000 0.526 558 A N 1.003 123.236 122.820 -0.979 0.000 2.132 558 A HA -0.009 4.312 4.320 0.002 0.000 0.213 558 A C 2.084 179.419 177.584 -0.414 0.000 1.154 558 A CA 0.968 52.424 52.037 -0.969 0.000 0.753 558 A CB -0.612 17.489 19.000 -1.498 0.000 0.826 558 A HN 0.258 nan 8.150 nan 0.000 0.469 559 K N -0.440 119.793 120.400 -0.278 0.000 2.097 559 K HA -0.223 4.098 4.320 0.002 0.000 0.214 559 K C 1.442 177.973 176.600 -0.115 0.000 1.052 559 K CA 1.619 57.809 56.287 -0.162 0.000 0.932 559 K CB -0.329 32.111 32.500 -0.100 0.000 0.716 559 K HN 0.466 nan 8.250 nan 0.000 0.455 560 G N -0.024 108.723 108.800 -0.088 0.000 3.523 560 G HA2 0.202 4.163 3.960 0.002 0.000 0.270 560 G HA3 0.202 4.163 3.960 0.002 0.000 0.270 560 G C -0.110 174.744 174.900 -0.076 0.000 1.134 560 G CA -0.382 44.677 45.100 -0.068 0.000 0.825 560 G HN 0.007 nan 8.290 nan 0.000 0.534 561 L N 0.563 121.732 121.223 -0.090 0.000 2.312 561 L HA 0.573 4.914 4.340 0.002 0.000 0.281 561 L C 0.181 177.001 176.870 -0.083 0.000 1.070 561 L CA -0.171 54.623 54.840 -0.078 0.000 0.805 561 L CB 1.913 43.966 42.059 -0.011 0.000 1.174 561 L HN -0.067 nan 8.230 nan 0.000 0.434 562 T N 0.724 115.198 114.554 -0.133 0.000 2.900 562 T HA 0.258 4.609 4.350 0.002 0.000 0.303 562 T C 0.757 175.363 174.700 -0.157 0.000 1.142 562 T CA -0.716 61.319 62.100 -0.107 0.000 1.007 562 T CB 1.741 70.552 68.868 -0.096 0.000 1.156 562 T HN 0.675 nan 8.240 nan 0.000 0.490 563 R N 1.594 122.053 120.500 -0.068 0.000 2.211 563 R HA -0.104 4.237 4.340 0.002 0.000 0.240 563 R C 1.283 177.521 176.300 -0.104 0.000 1.144 563 R CA 1.915 57.992 56.100 -0.039 0.000 0.992 563 R CB -0.529 29.780 30.300 0.015 0.000 0.869 563 R HN 0.705 nan 8.270 nan 0.000 0.462 564 D N 1.180 121.500 120.400 -0.133 0.000 2.378 564 D HA -0.124 4.517 4.640 0.002 0.000 0.227 564 D C 0.140 176.319 176.300 -0.202 0.000 1.012 564 D CA 0.639 54.564 54.000 -0.125 0.000 0.905 564 D CB -0.067 40.675 40.800 -0.095 0.000 0.895 564 D HN 0.187 nan 8.370 nan 0.000 0.532 565 D N -0.404 119.757 120.400 -0.398 0.000 2.312 565 D HA 0.018 4.659 4.640 0.002 0.000 0.211 565 D C -0.293 175.619 176.300 -0.646 0.000 0.964 565 D CA 0.676 54.292 54.000 -0.640 0.000 0.877 565 D CB -0.049 40.113 40.800 -1.064 0.000 0.924 565 D HN 0.244 nan 8.370 nan 0.000 0.515 566 F N 0.402 120.351 119.950 -0.003 0.000 2.547 566 F HA 0.446 4.974 4.527 0.001 0.000 0.316 566 F C 0.407 176.200 175.800 -0.013 0.000 1.121 566 F CA -1.258 56.741 58.000 -0.002 0.000 0.911 566 F CB 1.621 40.629 39.000 0.014 0.000 1.179 566 F HN -0.371 nan 8.300 nan 0.000 0.443 567 E N 1.660 121.972 120.200 0.187 0.000 2.281 567 E HA 0.653 5.004 4.350 0.002 0.000 0.262 567 E C -1.486 175.154 176.600 0.067 0.000 0.933 567 E CA -1.129 55.321 56.400 0.082 0.000 0.809 567 E CB 2.370 32.097 29.700 0.046 0.000 1.242 567 E HN 0.240 nan 8.360 nan 0.000 0.418 568 L N 1.622 122.857 121.223 0.021 0.000 2.309 568 L HA 0.359 4.699 4.340 0.002 0.000 0.282 568 L C -0.400 176.482 176.870 0.019 0.000 1.036 568 L CA -0.197 54.655 54.840 0.021 0.000 0.806 568 L CB 0.794 42.839 42.059 -0.025 0.000 1.220 568 L HN 0.404 nan 8.230 nan 0.000 0.429 569 L N 2.867 124.118 121.223 0.047 0.000 2.260 569 L HA 0.327 4.668 4.340 0.002 0.000 0.289 569 L C -0.485 176.373 176.870 -0.019 0.000 1.057 569 L CA -0.352 54.533 54.840 0.077 0.000 0.811 569 L CB 0.867 43.050 42.059 0.205 0.000 1.184 569 L HN 0.662 nan 8.230 nan 0.000 0.429 570 C N 1.243 120.518 119.300 -0.042 0.000 2.466 570 C HA 0.191 4.652 4.460 0.002 0.000 0.379 570 C C 2.013 176.897 174.990 -0.177 0.000 1.251 570 C CA -0.585 58.354 59.018 -0.131 0.000 2.263 570 C CB 0.992 28.670 27.740 -0.103 0.000 2.511 570 C HN 0.911 nan 8.230 nan 0.000 0.573 571 T N 0.771 115.131 114.554 -0.324 0.000 2.788 571 T HA -0.201 4.150 4.350 0.002 0.000 0.268 571 T C 1.441 176.093 174.700 -0.080 0.000 1.044 571 T CA 1.743 63.597 62.100 -0.410 0.000 1.139 571 T CB -0.543 68.097 68.868 -0.380 0.000 0.867 571 T HN 0.821 nan 8.240 nan 0.000 0.454 572 N N 2.475 121.139 118.700 -0.060 0.000 2.513 572 N HA 0.058 4.799 4.740 0.002 0.000 0.187 572 N C 1.560 177.100 175.510 0.050 0.000 1.056 572 N CA 1.426 54.476 53.050 0.001 0.000 0.907 572 N CB -0.848 37.623 38.487 -0.026 0.000 0.954 572 N HN 0.711 nan 8.380 nan 0.000 0.445 573 G N -1.029 107.822 108.800 0.085 0.000 2.307 573 G HA2 -0.250 3.711 3.960 0.002 0.000 0.210 573 G HA3 -0.250 3.711 3.960 0.002 0.000 0.210 573 G C 0.077 175.026 174.900 0.083 0.000 1.005 573 G CA 0.106 45.277 45.100 0.118 0.000 0.634 573 G HN 0.512 nan 8.290 nan 0.000 0.496 574 K N 0.332 120.755 120.400 0.038 0.000 2.273 574 K HA 0.746 5.067 4.320 0.002 0.000 0.240 574 K C 0.692 177.301 176.600 0.015 0.000 1.056 574 K CA -0.244 56.054 56.287 0.018 0.000 0.910 574 K CB 0.547 33.042 32.500 -0.007 0.000 1.196 574 K HN 0.266 nan 8.250 nan 0.000 0.509 575 R N -0.896 119.604 120.500 0.001 0.000 2.905 575 R HA 0.760 5.101 4.340 0.002 0.000 0.260 575 R C -1.184 175.096 176.300 -0.033 0.000 1.086 575 R CA -0.909 55.189 56.100 -0.003 0.000 0.978 575 R CB 2.119 32.428 30.300 0.015 0.000 1.215 575 R HN 0.697 nan 8.270 nan 0.000 0.480 576 A N 0.801 123.595 122.820 -0.044 0.000 2.493 576 A HA 0.475 4.796 4.320 0.002 0.000 0.300 576 A C -1.740 175.794 177.584 -0.083 0.000 1.152 576 A CA -0.709 51.283 52.037 -0.074 0.000 0.643 576 A CB 1.094 20.026 19.000 -0.114 0.000 1.316 576 A HN 0.425 nan 8.150 nan 0.000 0.469 577 K N 0.834 121.165 120.400 -0.115 0.000 2.339 577 K HA 0.385 4.706 4.320 0.002 0.000 0.286 577 K C 1.467 177.949 176.600 -0.197 0.000 1.050 577 K CA 0.833 57.048 56.287 -0.119 0.000 0.956 577 K CB 0.538 32.968 32.500 -0.117 0.000 0.990 577 K HN 0.830 nan 8.250 nan 0.000 0.475 578 T N 1.952 116.431 114.554 -0.125 0.000 2.649 578 T HA -0.307 4.044 4.350 0.002 0.000 0.268 578 T C 1.642 176.053 174.700 -0.481 0.000 1.036 578 T CA 1.638 63.637 62.100 -0.168 0.000 1.157 578 T CB -0.351 68.553 68.868 0.060 0.000 0.861 578 T HN 0.685 nan 8.240 nan 0.000 0.445 579 M N 1.683 121.119 119.600 -0.274 0.000 2.771 579 M HA -0.020 4.461 4.480 0.002 0.000 0.246 579 M C 0.110 176.179 176.300 -0.385 0.000 1.054 579 M CA 0.955 56.108 55.300 -0.246 0.000 1.068 579 M CB -0.236 32.300 32.600 -0.107 0.000 1.452 579 M HN 0.227 nan 8.290 nan 0.000 0.549 580 D N -0.775 119.244 120.400 -0.634 0.000 2.441 580 D HA 0.071 4.712 4.640 0.002 0.000 0.287 580 D C -0.371 175.523 176.300 -0.677 0.000 1.198 580 D CA -0.180 53.532 54.000 -0.481 0.000 0.894 580 D CB 0.437 41.053 40.800 -0.306 0.000 1.070 580 D HN 0.151 nan 8.370 nan 0.000 0.499 581 Y N 1.288 121.453 120.300 -0.226 0.000 2.301 581 Y HA 0.100 4.651 4.550 0.001 0.000 0.295 581 Y C 2.299 177.797 175.900 -0.670 0.000 1.126 581 Y CA 0.569 58.352 58.100 -0.528 0.000 1.154 581 Y CB 0.098 38.070 38.460 -0.814 0.000 1.075 581 Y HN 0.113 nan 8.280 nan 0.000 0.534 582 K N -0.663 119.619 120.400 -0.198 0.000 2.280 582 K HA -0.103 4.218 4.320 0.002 0.000 0.202 582 K C 1.667 178.369 176.600 0.170 0.000 1.047 582 K CA 1.733 58.113 56.287 0.154 0.000 0.942 582 K CB -0.222 32.420 32.500 0.237 0.000 0.739 582 K HN 0.235 nan 8.250 nan 0.000 0.457 583 T N -0.317 114.210 114.554 -0.046 0.000 2.983 583 T HA -0.008 4.343 4.350 0.002 0.000 0.250 583 T C 0.665 175.178 174.700 -0.312 0.000 1.037 583 T CA 0.418 62.439 62.100 -0.132 0.000 1.142 583 T CB 0.182 68.988 68.868 -0.103 0.000 0.876 583 T HN 0.222 nan 8.240 nan 0.000 0.455 584 C N 4.740 123.859 119.300 -0.303 0.000 2.271 584 C HA 0.657 5.118 4.460 0.002 0.000 0.323 584 C C -0.804 174.029 174.990 -0.262 0.000 1.245 584 C CA -0.602 58.230 59.018 -0.310 0.000 1.548 584 C CB -1.427 26.190 27.740 -0.204 0.000 2.214 584 C HN 0.702 nan 8.230 nan 0.000 0.477 585 H N 3.795 122.810 119.070 -0.092 0.000 3.068 585 H HA 0.231 4.788 4.556 0.002 0.000 0.342 585 H C -0.461 174.805 175.328 -0.104 0.000 1.284 585 H CA -0.830 55.186 56.048 -0.053 0.000 1.181 585 H CB 0.676 30.467 29.762 0.049 0.000 1.898 585 H HN 0.422 nan 8.280 nan 0.000 0.540 586 L N 0.670 121.928 121.223 0.058 0.000 2.095 586 L HA 0.263 4.604 4.340 0.002 0.000 0.204 586 L C 0.782 177.667 176.870 0.025 0.000 1.080 586 L CA 1.531 56.316 54.840 -0.093 0.000 0.759 586 L CB -0.009 41.979 42.059 -0.119 0.000 0.914 586 L HN 0.830 nan 8.230 nan 0.000 0.439 587 A N -1.142 121.718 122.820 0.065 0.000 2.562 587 A HA 0.365 4.686 4.320 0.002 0.000 0.305 587 A C 0.236 177.641 177.584 -0.299 0.000 1.059 587 A CA -0.526 51.452 52.037 -0.098 0.000 0.835 587 A CB 0.723 19.617 19.000 -0.178 0.000 1.299 587 A HN 0.163 nan 8.150 nan 0.000 0.392 588 K N -0.130 119.270 120.400 -1.666 0.000 3.391 588 K HA -0.135 4.185 4.320 0.002 0.000 0.307 588 K C -0.252 175.853 176.600 -0.825 0.000 1.304 588 K CA 0.949 56.362 56.287 -1.455 0.000 0.904 588 K CB -1.361 30.382 32.500 -1.262 0.000 1.293 588 K HN 0.882 nan 8.250 nan 0.000 0.470 589 V N 2.668 122.142 119.914 -0.733 0.000 2.405 589 V HA 0.151 4.272 4.120 0.002 0.000 0.264 589 V C -1.467 174.444 176.094 -0.304 0.000 1.048 589 V CA -1.498 60.430 62.300 -0.620 0.000 0.966 589 V CB 0.901 32.212 31.823 -0.854 0.000 1.015 589 V HN 0.106 nan 8.190 nan 0.000 0.477 590 P HA 0.114 nan 4.420 nan 0.000 0.272 590 P C 0.288 177.646 177.300 0.098 0.000 1.240 590 P CA -0.075 63.018 63.100 -0.011 0.000 0.791 590 P CB 0.533 31.962 31.700 -0.451 0.000 0.978 591 T N -0.789 113.858 114.554 0.156 0.000 2.732 591 T HA 0.054 4.405 4.350 0.002 0.000 0.365 591 T C 0.613 175.600 174.700 0.478 0.000 1.077 591 T CA -0.012 62.252 62.100 0.274 0.000 1.044 591 T CB -0.728 68.144 68.868 0.006 0.000 1.220 591 T HN 0.423 nan 8.240 nan 0.000 0.517 592 H N -0.463 118.837 119.070 0.384 0.000 2.551 592 H HA 0.590 5.147 4.556 0.001 0.000 0.358 592 H C 0.195 175.673 175.328 0.249 0.000 1.151 592 H CA -0.816 55.431 56.048 0.331 0.000 1.374 592 H CB 0.932 30.889 29.762 0.326 0.000 1.473 592 H HN 0.904 nan 8.280 nan 0.000 0.574 593 A N 1.532 124.513 122.820 0.269 0.000 2.469 593 A HA 0.525 4.846 4.320 0.002 0.000 0.299 593 A C -0.523 177.111 177.584 0.083 0.000 1.098 593 A CA -0.743 51.312 52.037 0.031 0.000 0.737 593 A CB 1.227 19.957 19.000 -0.450 0.000 1.312 593 A HN 0.552 nan 8.150 nan 0.000 0.414 594 V N -0.010 119.965 119.914 0.101 0.000 2.617 594 V HA 0.858 4.979 4.120 0.002 0.000 0.298 594 V C 0.002 176.072 176.094 -0.040 0.000 1.048 594 V CA -0.362 61.990 62.300 0.087 0.000 0.964 594 V CB 0.871 32.840 31.823 0.244 0.000 1.004 594 V HN 1.495 nan 8.190 nan 0.000 0.466 595 V N 1.290 121.141 119.914 -0.106 0.000 2.864 595 V HA 1.102 5.223 4.120 0.002 0.000 0.314 595 V C 0.077 176.070 176.094 -0.168 0.000 1.073 595 V CA -0.007 62.217 62.300 -0.126 0.000 0.956 595 V CB 0.862 32.610 31.823 -0.126 0.000 1.023 595 V HN 1.900 nan 8.190 nan 0.000 0.435 596 A N 2.768 125.502 122.820 -0.144 0.000 2.534 596 A HA 0.833 5.153 4.320 0.002 0.000 0.300 596 A C -0.482 177.018 177.584 -0.139 0.000 1.223 596 A CA -1.225 50.715 52.037 -0.161 0.000 0.666 596 A CB 1.257 20.175 19.000 -0.137 0.000 1.316 596 A HN 0.879 nan 8.150 nan 0.000 0.468 597 R N 0.424 120.834 120.500 -0.150 0.000 2.615 597 R HA 0.305 4.646 4.340 0.002 0.000 0.270 597 R C -1.653 174.595 176.300 -0.085 0.000 1.081 597 R CA -1.285 54.734 56.100 -0.136 0.000 1.154 597 R CB 0.464 30.649 30.300 -0.192 0.000 1.063 597 R HN 0.506 nan 8.270 nan 0.000 0.519 598 P HA -0.192 nan 4.420 nan 0.000 0.216 598 P C 0.101 177.389 177.300 -0.021 0.000 1.150 598 P CA 1.526 64.608 63.100 -0.029 0.000 0.837 598 P CB 0.305 31.996 31.700 -0.016 0.000 0.786 599 E N 0.349 120.539 120.200 -0.018 0.000 2.072 599 E HA -0.129 4.222 4.350 0.002 0.000 0.191 599 E C 2.067 178.661 176.600 -0.009 0.000 0.985 599 E CA 1.050 57.450 56.400 -0.001 0.000 0.801 599 E CB -0.653 29.063 29.700 0.027 0.000 0.750 599 E HN 0.194 nan 8.360 nan 0.000 0.452 600 K N 0.513 120.894 120.400 -0.031 0.000 2.296 600 K HA 0.148 4.469 4.320 0.002 0.000 0.200 600 K C 1.943 178.535 176.600 -0.013 0.000 1.048 600 K CA 0.720 56.990 56.287 -0.028 0.000 0.966 600 K CB -0.226 32.238 32.500 -0.060 0.000 0.754 600 K HN 0.152 nan 8.250 nan 0.000 0.466 601 A N 2.260 125.070 122.820 -0.017 0.000 1.879 601 A HA -0.314 4.007 4.320 0.002 0.000 0.222 601 A C 1.955 179.548 177.584 0.014 0.000 1.368 601 A CA 2.549 54.583 52.037 -0.005 0.000 0.707 601 A CB -1.166 17.829 19.000 -0.008 0.000 0.846 601 A HN 0.450 nan 8.150 nan 0.000 0.468 602 N N -0.821 117.888 118.700 0.015 0.000 2.520 602 N HA -0.094 4.647 4.740 0.002 0.000 0.185 602 N C 1.579 177.108 175.510 0.032 0.000 1.068 602 N CA 1.266 54.330 53.050 0.023 0.000 0.911 602 N CB -0.077 38.421 38.487 0.019 0.000 0.961 602 N HN 0.768 nan 8.380 nan 0.000 0.446 603 K N 0.057 120.476 120.400 0.032 0.000 2.308 603 K HA 0.107 4.428 4.320 0.002 0.000 0.197 603 K C 1.528 178.162 176.600 0.057 0.000 1.049 603 K CA 0.368 56.678 56.287 0.038 0.000 0.991 603 K CB 0.035 32.552 32.500 0.028 0.000 0.836 603 K HN 0.057 nan 8.250 nan 0.000 0.500 604 I N 1.568 122.176 120.570 0.063 0.000 2.127 604 I HA -0.276 3.895 4.170 0.002 0.000 0.241 604 I C 2.774 178.971 176.117 0.133 0.000 1.075 604 I CA 1.476 62.841 61.300 0.108 0.000 1.334 604 I CB -0.342 37.718 38.000 0.100 0.000 1.040 604 I HN 0.222 nan 8.210 nan 0.000 0.405 605 R N 1.105 121.664 120.500 0.099 0.000 2.113 605 R HA -0.251 4.090 4.340 0.002 0.000 0.244 605 R C 2.140 178.493 176.300 0.088 0.000 1.142 605 R CA 2.093 58.248 56.100 0.092 0.000 0.953 605 R CB -0.197 30.139 30.300 0.060 0.000 0.860 605 R HN 0.406 nan 8.270 nan 0.000 0.438 606 E N -0.216 120.027 120.200 0.073 0.000 2.047 606 E HA -0.206 4.145 4.350 0.002 0.000 0.191 606 E C 1.931 178.580 176.600 0.082 0.000 0.987 606 E CA 1.274 57.713 56.400 0.064 0.000 0.799 606 E CB -0.268 29.461 29.700 0.049 0.000 0.752 606 E HN 0.216 nan 8.360 nan 0.000 0.449 607 L N 1.160 122.441 121.223 0.095 0.000 1.991 607 L HA -0.268 4.073 4.340 0.002 0.000 0.221 607 L C 2.040 179.003 176.870 0.156 0.000 1.079 607 L CA 1.869 56.776 54.840 0.111 0.000 0.778 607 L CB -0.497 41.629 42.059 0.112 0.000 0.893 607 L HN 0.139 nan 8.230 nan 0.000 0.437 608 L N -0.776 120.561 121.223 0.190 0.000 2.056 608 L HA -0.185 4.156 4.340 0.002 0.000 0.207 608 L C 2.656 179.609 176.870 0.138 0.000 1.078 608 L CA 1.655 56.629 54.840 0.223 0.000 0.749 608 L CB -0.670 41.546 42.059 0.262 0.000 0.901 608 L HN 0.470 nan 8.230 nan 0.000 0.433 609 E N 0.166 120.426 120.200 0.100 0.000 2.160 609 E HA -0.197 4.154 4.350 0.002 0.000 0.195 609 E C 2.091 178.713 176.600 0.037 0.000 0.991 609 E CA 1.160 57.595 56.400 0.058 0.000 0.810 609 E CB -0.053 29.676 29.700 0.049 0.000 0.742 609 E HN 0.498 nan 8.360 nan 0.000 0.466 610 G N 0.425 109.258 108.800 0.056 0.000 2.404 610 G HA2 -0.245 3.716 3.960 0.002 0.000 0.214 610 G HA3 -0.245 3.716 3.960 0.002 0.000 0.214 610 G C 1.484 176.405 174.900 0.035 0.000 1.189 610 G CA 0.349 45.472 45.100 0.038 0.000 0.789 610 G HN 0.156 nan 8.290 nan 0.000 0.533 611 Q N 0.520 120.402 119.800 0.136 0.000 2.152 611 Q HA -0.121 4.220 4.340 0.002 0.000 0.206 611 Q C 2.293 178.328 176.000 0.058 0.000 0.985 611 Q CA 1.244 57.202 55.803 0.259 0.000 0.863 611 Q CB -0.428 28.622 28.738 0.521 0.000 0.904 611 Q HN 0.634 nan 8.270 nan 0.000 0.422 612 E N 0.686 120.858 120.200 -0.045 0.000 2.031 612 E HA -0.155 4.196 4.350 0.002 0.000 0.193 612 E C 1.940 178.418 176.600 -0.202 0.000 0.994 612 E CA 0.828 57.113 56.400 -0.191 0.000 0.800 612 E CB 0.054 29.689 29.700 -0.107 0.000 0.752 612 E HN 0.291 nan 8.360 nan 0.000 0.447 613 K N 0.050 120.365 120.400 -0.142 0.000 2.189 613 K HA -0.216 4.105 4.320 0.002 0.000 0.207 613 K C 1.972 178.413 176.600 -0.266 0.000 1.046 613 K CA 1.096 57.291 56.287 -0.153 0.000 0.928 613 K CB -0.054 32.381 32.500 -0.107 0.000 0.720 613 K HN 0.057 nan 8.250 nan 0.000 0.458 614 L N -1.663 119.293 121.223 -0.445 0.000 2.253 614 L HA 0.041 4.382 4.340 0.002 0.000 0.205 614 L C 1.239 177.444 176.870 -1.109 0.000 1.078 614 L CA 1.442 55.760 54.840 -0.871 0.000 0.805 614 L CB 0.107 41.400 42.059 -1.276 0.000 0.963 614 L HN 0.035 nan 8.230 nan 0.000 0.459 615 F N -1.538 118.292 119.950 -0.200 0.000 2.798 615 F HA 0.467 4.995 4.527 0.002 0.000 0.328 615 F C 1.371 176.807 175.800 -0.605 0.000 1.098 615 F CA -0.638 57.149 58.000 -0.356 0.000 1.172 615 F CB -0.802 37.969 39.000 -0.380 0.000 1.072 615 F HN -0.089 nan 8.300 nan 0.000 0.555 616 G N 0.145 108.643 108.800 -0.503 0.000 2.508 616 G HA2 0.254 4.215 3.960 0.002 0.000 0.278 616 G HA3 0.254 4.215 3.960 0.002 0.000 0.278 616 G C 0.861 175.542 174.900 -0.364 0.000 1.389 616 G CA -0.440 44.244 45.100 -0.692 0.000 1.050 616 G HN 0.105 nan 8.290 nan 0.000 0.522 617 L N -0.958 120.124 121.223 -0.234 0.000 2.456 617 L HA -0.054 4.287 4.340 0.002 0.000 0.225 617 L C 1.056 177.565 176.870 -0.602 0.000 1.142 617 L CA 1.602 56.251 54.840 -0.319 0.000 0.796 617 L CB -0.485 41.405 42.059 -0.282 0.000 0.920 617 L HN 0.624 nan 8.230 nan 0.000 0.446 618 H N -2.478 116.549 119.070 -0.071 0.000 3.407 618 H HA 0.310 4.867 4.556 0.002 0.000 0.222 618 H C 0.607 175.876 175.328 -0.097 0.000 1.357 618 H CA -0.101 55.908 56.048 -0.064 0.000 1.145 618 H CB -0.126 29.611 29.762 -0.042 0.000 2.622 618 H HN 0.082 nan 8.280 nan 0.000 0.556 619 G N -0.090 108.660 108.800 -0.084 0.000 2.483 619 G HA2 0.076 4.037 3.960 0.002 0.000 0.248 619 G HA3 0.076 4.037 3.960 0.002 0.000 0.248 619 G C 1.001 175.819 174.900 -0.138 0.000 1.248 619 G CA -0.063 44.940 45.100 -0.163 0.000 0.838 619 G HN 0.280 nan 8.290 nan 0.000 0.566 620 T N 0.642 115.082 114.554 -0.191 0.000 2.720 620 T HA -0.082 4.269 4.350 0.002 0.000 0.268 620 T C 1.348 175.973 174.700 -0.124 0.000 1.037 620 T CA 1.391 63.401 62.100 -0.150 0.000 1.144 620 T CB 0.002 68.764 68.868 -0.177 0.000 0.864 620 T HN 0.493 nan 8.240 nan 0.000 0.444 621 E N 0.755 120.840 120.200 -0.191 0.000 2.609 621 E HA 0.092 4.443 4.350 0.002 0.000 0.208 621 E C 1.200 177.870 176.600 0.117 0.000 1.013 621 E CA -0.078 56.318 56.400 -0.007 0.000 1.093 621 E CB 0.343 30.100 29.700 0.096 0.000 1.129 621 E HN 0.677 nan 8.360 nan 0.000 0.450 622 K N 0.785 121.205 120.400 0.034 0.000 2.504 622 K HA -0.069 4.252 4.320 0.002 0.000 0.195 622 K C 1.297 177.935 176.600 0.064 0.000 1.036 622 K CA 0.738 57.062 56.287 0.062 0.000 0.984 622 K CB 0.149 32.619 32.500 -0.051 0.000 0.788 622 K HN -0.028 nan 8.250 nan 0.000 0.488 623 E N 1.985 122.232 120.200 0.077 0.000 2.285 623 E HA -0.126 4.225 4.350 0.002 0.000 0.194 623 E C 1.514 178.173 176.600 0.098 0.000 0.997 623 E CA 0.523 56.964 56.400 0.068 0.000 0.845 623 E CB -0.039 29.693 29.700 0.053 0.000 0.782 623 E HN 0.439 nan 8.360 nan 0.000 0.491 624 R N -0.413 120.183 120.500 0.161 0.000 2.055 624 R HA 0.188 4.529 4.340 0.002 0.000 0.221 624 R C 0.264 176.699 176.300 0.224 0.000 1.154 624 R CA 0.677 56.881 56.100 0.174 0.000 0.975 624 R CB 0.148 30.584 30.300 0.226 0.000 0.869 624 R HN 0.107 nan 8.270 nan 0.000 0.437 625 F N 0.669 120.638 119.950 0.032 0.000 2.588 625 F HA 0.377 4.905 4.527 0.001 0.000 0.318 625 F C -1.221 174.550 175.800 -0.048 0.000 1.155 625 F CA -1.338 56.590 58.000 -0.121 0.000 0.967 625 F CB 1.809 40.550 39.000 -0.432 0.000 1.236 625 F HN -0.238 nan 8.300 nan 0.000 0.455 626 M N 8.019 127.221 119.600 -0.664 0.000 2.055 626 M HA 0.235 4.716 4.480 0.002 0.000 0.347 626 M C 0.688 176.289 176.300 -1.166 0.000 1.123 626 M CA -0.239 54.664 55.300 -0.660 0.000 1.035 626 M CB 1.406 33.814 32.600 -0.321 0.000 1.484 626 M HN 1.026 nan 8.290 nan 0.000 0.428 627 M N 3.007 121.829 119.600 -1.298 0.000 2.192 627 M HA -0.244 4.237 4.480 0.002 0.000 0.256 627 M C 0.103 176.045 176.300 -0.596 0.000 1.076 627 M CA 2.044 56.585 55.300 -1.265 0.000 1.075 627 M CB 0.011 31.844 32.600 -1.279 0.000 1.368 627 M HN 0.586 nan 8.290 nan 0.000 0.406 628 F N -1.335 118.353 119.950 -0.436 0.000 2.678 628 F HA 0.299 4.827 4.527 0.002 0.000 0.305 628 F C 1.076 176.782 175.800 -0.155 0.000 1.090 628 F CA -0.199 57.665 58.000 -0.226 0.000 1.272 628 F CB -0.380 38.492 39.000 -0.214 0.000 1.060 628 F HN 0.077 nan 8.300 nan 0.000 0.576 629 Q N 0.966 120.729 119.800 -0.063 0.000 2.245 629 Q HA 0.494 4.835 4.340 0.002 0.000 0.256 629 Q C -0.683 175.306 176.000 -0.018 0.000 0.942 629 Q CA -0.085 55.696 55.803 -0.035 0.000 0.896 629 Q CB 1.670 30.366 28.738 -0.070 0.000 1.272 629 Q HN 0.115 nan 8.270 nan 0.000 0.442 630 S N 2.290 118.005 115.700 0.024 0.000 2.638 630 S HA 0.266 4.737 4.470 0.002 0.000 0.302 630 S C 0.481 175.107 174.600 0.043 0.000 1.096 630 S CA -0.831 57.398 58.200 0.047 0.000 0.953 630 S CB 1.753 64.990 63.200 0.062 0.000 1.107 630 S HN 0.622 nan 8.310 nan 0.000 0.503 631 Q N 0.757 120.588 119.800 0.052 0.000 2.245 631 Q HA -0.006 4.335 4.340 0.002 0.000 0.201 631 Q C 1.495 177.517 176.000 0.036 0.000 0.955 631 Q CA 1.436 57.265 55.803 0.042 0.000 0.870 631 Q CB -0.172 28.592 28.738 0.044 0.000 0.945 631 Q HN 0.937 nan 8.270 nan 0.000 0.461 632 T N -2.309 112.269 114.554 0.041 0.000 2.121 632 T HA 0.298 4.649 4.350 0.002 0.000 0.197 632 T C 1.182 175.907 174.700 0.040 0.000 0.822 632 T CA -0.473 61.649 62.100 0.037 0.000 1.195 632 T CB 0.933 69.822 68.868 0.036 0.000 3.009 632 T HN -0.245 nan 8.240 nan 0.000 0.449 633 K N 0.639 121.066 120.400 0.046 0.000 2.446 633 K HA 0.351 4.672 4.320 0.002 0.000 0.238 633 K C -0.469 176.171 176.600 0.066 0.000 1.193 633 K CA 0.298 56.614 56.287 0.048 0.000 0.782 633 K CB -0.206 32.320 32.500 0.042 0.000 1.506 633 K HN 0.503 nan 8.250 nan 0.000 0.417 634 D N 1.748 122.194 120.400 0.077 0.000 2.454 634 D HA 0.323 4.964 4.640 0.002 0.000 0.225 634 D C -0.597 175.759 176.300 0.094 0.000 1.081 634 D CA 0.003 54.066 54.000 0.105 0.000 0.864 634 D CB 0.875 41.751 40.800 0.127 0.000 1.040 634 D HN 0.049 nan 8.370 nan 0.000 0.517 635 L N 4.166 125.448 121.223 0.098 0.000 2.446 635 L HA 0.301 4.642 4.340 0.002 0.000 0.268 635 L C 1.004 177.922 176.870 0.080 0.000 0.975 635 L CA -0.570 54.322 54.840 0.086 0.000 0.848 635 L CB 1.568 43.678 42.059 0.086 0.000 1.225 635 L HN 0.341 nan 8.230 nan 0.000 0.410 636 L N 1.206 122.457 121.223 0.048 0.000 3.982 636 L HA -0.385 3.956 4.340 0.002 0.000 0.053 636 L C 0.151 176.923 176.870 -0.164 0.000 4.051 636 L CA 1.655 56.444 54.840 -0.084 0.000 0.965 636 L CB -1.363 40.602 42.059 -0.156 0.000 3.355 636 L HN 0.297 nan 8.230 nan 0.000 0.862 637 F N 0.575 120.622 119.950 0.163 0.000 2.348 637 F HA 0.446 4.974 4.527 0.002 0.000 0.308 637 F C 0.770 176.649 175.800 0.131 0.000 1.175 637 F CA -0.199 57.895 58.000 0.157 0.000 1.080 637 F CB 0.238 39.273 39.000 0.057 0.000 1.341 637 F HN 0.015 nan 8.300 nan 0.000 0.518 638 K N 1.174 121.760 120.400 0.310 0.000 2.273 638 K HA 0.443 4.764 4.320 0.002 0.000 0.287 638 K C 0.646 177.278 176.600 0.053 0.000 1.089 638 K CA 0.304 56.681 56.287 0.151 0.000 0.909 638 K CB 0.512 32.984 32.500 -0.047 0.000 1.123 638 K HN 0.620 nan 8.250 nan 0.000 0.473 639 A N 5.069 127.926 122.820 0.062 0.000 1.968 639 A HA -0.214 4.107 4.320 0.002 0.000 0.227 639 A C 1.073 178.650 177.584 -0.011 0.000 1.381 639 A CA 1.986 54.045 52.037 0.036 0.000 0.697 639 A CB -0.875 18.141 19.000 0.027 0.000 0.836 639 A HN 0.706 nan 8.150 nan 0.000 0.497 640 L N 0.692 121.874 121.223 -0.069 0.000 3.035 640 L HA 0.146 4.487 4.340 0.002 0.000 0.232 640 L C -0.314 176.546 176.870 -0.018 0.000 1.341 640 L CA -0.444 54.360 54.840 -0.059 0.000 1.177 640 L CB -0.404 41.608 42.059 -0.078 0.000 1.555 640 L HN 0.157 nan 8.230 nan 0.000 0.473 641 T N -0.176 114.353 114.554 -0.042 0.000 2.845 641 T HA 0.253 4.604 4.350 0.002 0.000 0.288 641 T C 0.990 175.540 174.700 -0.249 0.000 0.980 641 T CA -0.505 61.538 62.100 -0.095 0.000 1.071 641 T CB 2.150 70.690 68.868 -0.547 0.000 0.941 641 T HN 0.182 nan 8.240 nan 0.000 0.487 642 K N 0.796 121.092 120.400 -0.174 0.000 2.286 642 K HA 0.232 4.553 4.320 0.002 0.000 0.203 642 K C 0.979 177.582 176.600 0.005 0.000 1.078 642 K CA 0.452 56.703 56.287 -0.060 0.000 0.957 642 K CB 0.024 32.521 32.500 -0.005 0.000 1.018 642 K HN 0.801 nan 8.250 nan 0.000 0.484 643 C N -0.927 118.317 119.300 -0.094 0.000 3.291 643 C HA 0.677 5.137 4.460 0.002 0.000 0.316 643 C C -1.061 173.884 174.990 -0.075 0.000 1.391 643 C CA -1.294 57.739 59.018 0.025 0.000 1.394 643 C CB 0.430 28.187 27.740 0.028 0.000 1.744 643 C HN 0.189 nan 8.230 nan 0.000 0.461 644 L N 2.676 123.904 121.223 0.008 0.000 2.335 644 L HA 0.454 4.795 4.340 0.002 0.000 0.268 644 L C -0.168 176.702 176.870 -0.001 0.000 1.037 644 L CA -0.412 54.420 54.840 -0.013 0.000 0.895 644 L CB 1.088 43.178 42.059 0.052 0.000 1.266 644 L HN 0.639 nan 8.230 nan 0.000 0.439 645 V N 2.963 122.858 119.914 -0.031 0.000 2.521 645 V HA 0.032 4.153 4.120 0.002 0.000 0.286 645 V C 0.653 176.749 176.094 0.002 0.000 1.034 645 V CA -0.361 61.928 62.300 -0.019 0.000 1.045 645 V CB 0.682 32.479 31.823 -0.043 0.000 0.974 645 V HN 0.619 nan 8.190 nan 0.000 0.480 646 K N 5.754 126.160 120.400 0.010 0.000 2.378 646 K HA 0.371 4.692 4.320 0.002 0.000 0.288 646 K C -0.535 176.072 176.600 0.012 0.000 1.057 646 K CA 0.025 56.322 56.287 0.017 0.000 0.971 646 K CB 0.362 32.874 32.500 0.020 0.000 0.975 646 K HN 0.519 nan 8.250 nan 0.000 0.475 647 L N 3.321 124.550 121.223 0.010 0.000 2.334 647 L HA 0.355 4.696 4.340 0.002 0.000 0.277 647 L C 0.944 177.822 176.870 0.014 0.000 1.075 647 L CA -0.842 54.006 54.840 0.014 0.000 0.804 647 L CB 0.933 42.991 42.059 -0.002 0.000 1.174 647 L HN 0.469 nan 8.230 nan 0.000 0.438 648 R N 1.450 121.961 120.500 0.018 0.000 2.679 648 R HA 0.112 4.453 4.340 0.002 0.000 0.269 648 R C -0.203 176.106 176.300 0.014 0.000 1.076 648 R CA -0.433 55.676 56.100 0.015 0.000 1.160 648 R CB 0.587 30.896 30.300 0.014 0.000 1.054 648 R HN 0.601 nan 8.270 nan 0.000 0.507 649 Q N 0.219 120.026 119.800 0.012 0.000 2.308 649 Q HA -0.056 4.285 4.340 0.002 0.000 0.313 649 Q C 0.582 176.587 176.000 0.010 0.000 1.075 649 Q CA 1.300 57.109 55.803 0.010 0.000 0.995 649 Q CB 0.303 29.047 28.738 0.010 0.000 1.107 649 Q HN 0.918 nan 8.270 nan 0.000 0.380 650 G N 3.749 112.554 108.800 0.008 0.000 2.314 650 G HA2 -0.284 3.677 3.960 0.002 0.000 0.292 650 G HA3 -0.284 3.677 3.960 0.002 0.000 0.292 650 G C -0.092 174.818 174.900 0.017 0.000 1.059 650 G CA 0.199 45.305 45.100 0.010 0.000 0.982 650 G HN 0.655 nan 8.290 nan 0.000 0.505 651 I N 1.687 122.270 120.570 0.023 0.000 2.588 651 I HA 0.506 4.677 4.170 0.002 0.000 0.283 651 I C 1.211 177.364 176.117 0.059 0.000 1.119 651 I CA 0.438 61.762 61.300 0.041 0.000 1.419 651 I CB 0.765 38.794 38.000 0.049 0.000 1.394 651 I HN 0.478 nan 8.210 nan 0.000 0.562 652 T N 4.833 119.418 114.554 0.052 0.000 2.897 652 T HA 0.155 4.506 4.350 0.002 0.000 0.294 652 T C 1.115 175.897 174.700 0.136 0.000 1.004 652 T CA 0.293 62.431 62.100 0.064 0.000 1.106 652 T CB 0.578 69.412 68.868 -0.057 0.000 0.949 652 T HN 0.666 nan 8.240 nan 0.000 0.520 653 Y N 2.638 122.981 120.300 0.072 0.000 2.139 653 Y HA -0.154 4.397 4.550 0.001 0.000 0.282 653 Y C 2.131 178.158 175.900 0.212 0.000 1.179 653 Y CA 1.459 59.660 58.100 0.170 0.000 1.161 653 Y CB -0.998 37.548 38.460 0.143 0.000 0.970 653 Y HN 0.654 nan 8.280 nan 0.000 0.511 654 K N 0.546 120.680 120.400 -0.444 0.000 2.113 654 K HA -0.216 4.105 4.320 0.002 0.000 0.208 654 K C 1.949 178.447 176.600 -0.169 0.000 1.047 654 K CA 2.075 58.062 56.287 -0.501 0.000 0.928 654 K CB -0.275 31.729 32.500 -0.826 0.000 0.716 654 K HN 0.591 nan 8.250 nan 0.000 0.446 655 E N 0.193 120.351 120.200 -0.070 0.000 2.028 655 E HA -0.173 4.178 4.350 0.002 0.000 0.191 655 E C 1.875 178.515 176.600 0.067 0.000 0.988 655 E CA 0.966 57.363 56.400 -0.004 0.000 0.799 655 E CB -0.207 29.506 29.700 0.022 0.000 0.755 655 E HN 0.210 nan 8.360 nan 0.000 0.447 656 F N 1.611 121.567 119.950 0.011 0.000 2.120 656 F HA -0.196 4.332 4.527 0.002 0.000 0.300 656 F C 1.808 177.655 175.800 0.077 0.000 1.095 656 F CA 1.419 59.440 58.000 0.035 0.000 1.249 656 F CB -0.075 38.966 39.000 0.068 0.000 0.995 656 F HN -0.077 nan 8.300 nan 0.000 0.480 657 L N -0.170 121.009 121.223 -0.074 0.000 2.418 657 L HA 0.214 4.554 4.340 0.002 0.000 0.218 657 L C 1.229 178.119 176.870 0.033 0.000 1.125 657 L CA 0.318 55.115 54.840 -0.071 0.000 0.835 657 L CB -1.469 40.662 42.059 0.119 0.000 0.953 657 L HN 0.343 nan 8.230 nan 0.000 0.454 658 G N 0.766 109.582 108.800 0.028 0.000 2.797 658 G HA2 -0.246 3.715 3.960 0.002 0.000 0.686 658 G HA3 -0.246 3.715 3.960 0.002 0.000 0.686 658 G C 0.118 175.084 174.900 0.110 0.000 1.452 658 G CA -0.167 44.967 45.100 0.056 0.000 0.986 658 G HN 0.211 nan 8.290 nan 0.000 0.595 659 D N 1.297 121.745 120.400 0.080 0.000 2.172 659 D HA -0.110 4.531 4.640 0.002 0.000 0.196 659 D C 2.142 178.529 176.300 0.145 0.000 0.999 659 D CA 1.940 56.006 54.000 0.110 0.000 0.856 659 D CB 0.058 40.895 40.800 0.063 0.000 0.934 659 D HN 0.712 nan 8.370 nan 0.000 0.453 660 E N -0.595 119.672 120.200 0.112 0.000 2.017 660 E HA -0.162 4.189 4.350 0.002 0.000 0.193 660 E C 2.014 178.704 176.600 0.150 0.000 0.997 660 E CA 0.627 57.086 56.400 0.099 0.000 0.804 660 E CB -0.275 29.460 29.700 0.058 0.000 0.757 660 E HN 0.242 nan 8.360 nan 0.000 0.448 661 Y N -0.236 120.055 120.300 -0.016 0.000 2.163 661 Y HA -0.240 4.311 4.550 0.001 0.000 0.288 661 Y C 2.120 178.002 175.900 -0.030 0.000 1.136 661 Y CA 1.225 59.299 58.100 -0.043 0.000 1.147 661 Y CB -0.906 37.520 38.460 -0.057 0.000 0.987 661 Y HN 0.179 nan 8.280 nan 0.000 0.509 662 Y N 0.366 120.694 120.300 0.045 0.000 2.151 662 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 662 Y C 2.526 178.412 175.900 -0.023 0.000 1.166 662 Y CA 2.356 60.438 58.100 -0.030 0.000 1.163 662 Y CB -0.697 37.754 38.460 -0.016 0.000 0.974 662 Y HN 0.105 nan 8.280 nan 0.000 0.511 663 A N -0.917 121.937 122.820 0.056 0.000 1.898 663 A HA -0.144 4.177 4.320 0.002 0.000 0.216 663 A C 2.355 179.895 177.584 -0.074 0.000 1.181 663 A CA 1.753 53.789 52.037 -0.001 0.000 0.620 663 A CB -1.065 17.980 19.000 0.076 0.000 0.819 663 A HN 0.520 nan 8.150 nan 0.000 0.442 664 S N -0.261 115.429 115.700 -0.015 0.000 2.359 664 S HA -0.206 4.265 4.470 0.002 0.000 0.222 664 S C 1.910 176.455 174.600 -0.091 0.000 1.038 664 S CA 1.465 59.663 58.200 -0.003 0.000 1.051 664 S CB -1.126 62.128 63.200 0.089 0.000 0.944 664 S HN 0.466 nan 8.310 nan 0.000 0.433 665 V N 2.278 122.070 119.914 -0.203 0.000 2.261 665 V HA -0.171 3.950 4.120 0.002 0.000 0.246 665 V C 2.600 178.367 176.094 -0.546 0.000 1.047 665 V CA 2.033 64.076 62.300 -0.430 0.000 1.015 665 V CB -1.253 30.124 31.823 -0.744 0.000 0.642 665 V HN 0.512 nan 8.190 nan 0.000 0.446 666 A N -0.822 121.601 122.820 -0.661 0.000 1.917 666 A HA -0.269 4.051 4.320 0.002 0.000 0.219 666 A C 2.582 180.092 177.584 -0.123 0.000 1.182 666 A CA 2.803 54.592 52.037 -0.413 0.000 0.633 666 A CB -1.083 17.694 19.000 -0.372 0.000 0.819 666 A HN 0.677 nan 8.150 nan 0.000 0.448 667 S N -0.857 114.799 115.700 -0.073 0.000 2.357 667 S HA -0.082 4.389 4.470 0.002 0.000 0.221 667 S C 1.988 176.718 174.600 0.217 0.000 1.031 667 S CA 1.135 59.388 58.200 0.088 0.000 0.982 667 S CB -0.414 62.824 63.200 0.064 0.000 0.853 667 S HN 0.484 nan 8.310 nan 0.000 0.458 668 L N 2.104 123.372 121.223 0.075 0.000 2.081 668 L HA -0.114 4.227 4.340 0.002 0.000 0.212 668 L C 1.479 178.337 176.870 -0.020 0.000 1.080 668 L CA 2.199 57.046 54.840 0.012 0.000 0.754 668 L CB -1.868 40.151 42.059 -0.067 0.000 0.893 668 L HN 0.395 nan 8.230 nan 0.000 0.433 669 N N -0.853 117.826 118.700 -0.034 0.000 2.494 669 N HA -0.106 4.635 4.740 0.002 0.000 0.182 669 N C 1.566 177.113 175.510 0.061 0.000 1.076 669 N CA 1.146 54.199 53.050 0.005 0.000 0.908 669 N CB 0.112 38.603 38.487 0.007 0.000 0.967 669 N HN 0.535 nan 8.380 nan 0.000 0.449 670 T N -3.047 111.568 114.554 0.102 0.000 3.051 670 T HA -0.035 4.316 4.350 0.002 0.000 0.269 670 T C 1.958 176.718 174.700 0.100 0.000 1.127 670 T CA 0.471 62.648 62.100 0.127 0.000 1.107 670 T CB -0.648 68.328 68.868 0.180 0.000 0.898 670 T HN 0.178 nan 8.240 nan 0.000 0.517 671 C N 1.606 120.923 119.300 0.029 0.000 2.610 671 C HA 0.219 4.680 4.460 0.002 0.000 0.285 671 C C 1.404 176.412 174.990 0.030 0.000 1.267 671 C CA 0.796 59.803 59.018 -0.018 0.000 1.716 671 C CB -1.144 26.538 27.740 -0.096 0.000 2.117 671 C HN 0.833 nan 8.230 nan 0.000 0.481 672 N N 0.200 118.919 118.700 0.031 0.000 2.690 672 N HA 0.372 5.113 4.740 0.002 0.000 0.255 672 N C -3.020 172.507 175.510 0.029 0.000 1.195 672 N CA -0.748 52.322 53.050 0.033 0.000 0.790 672 N CB 0.771 39.282 38.487 0.040 0.000 1.216 672 N HN 0.180 nan 8.380 nan 0.000 0.528 673 P HA 0.229 nan 4.420 nan 0.000 0.274 673 P C -0.411 176.910 177.300 0.034 0.000 1.237 673 P CA -0.456 62.671 63.100 0.044 0.000 0.793 673 P CB 1.045 32.778 31.700 0.053 0.000 0.977 674 S N -0.170 115.555 115.700 0.042 0.000 2.693 674 S HA 0.205 4.675 4.470 0.002 0.000 0.276 674 S C 0.942 175.554 174.600 0.020 0.000 1.192 674 S CA -0.343 57.876 58.200 0.032 0.000 0.994 674 S CB 0.572 63.801 63.200 0.048 0.000 1.012 674 S HN 0.531 nan 8.310 nan 0.000 0.550 675 D N 0.750 121.153 120.400 0.006 0.000 2.133 675 D HA -0.238 4.403 4.640 0.002 0.000 0.192 675 D C 1.664 177.960 176.300 -0.006 0.000 1.001 675 D CA 1.504 55.497 54.000 -0.011 0.000 0.844 675 D CB -0.669 40.119 40.800 -0.021 0.000 0.944 675 D HN 0.412 nan 8.370 nan 0.000 0.447 676 L N -0.752 120.475 121.223 0.007 0.000 2.109 676 L HA 0.073 4.414 4.340 0.002 0.000 0.207 676 L C 2.195 179.073 176.870 0.012 0.000 1.086 676 L CA 1.119 55.960 54.840 0.002 0.000 0.760 676 L CB -0.736 41.324 42.059 0.003 0.000 0.910 676 L HN 0.124 nan 8.230 nan 0.000 0.437 677 L N -0.714 120.530 121.223 0.035 0.000 2.201 677 L HA -0.149 4.192 4.340 0.002 0.000 0.212 677 L C 2.450 179.340 176.870 0.033 0.000 1.105 677 L CA 1.519 56.381 54.840 0.037 0.000 0.775 677 L CB -0.576 41.534 42.059 0.084 0.000 0.913 677 L HN 0.408 nan 8.230 nan 0.000 0.440 678 Q N -1.073 118.745 119.800 0.030 0.000 2.030 678 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 678 Q C 2.284 178.312 176.000 0.047 0.000 0.986 678 Q CA 2.717 58.535 55.803 0.026 0.000 0.843 678 Q CB -0.373 28.358 28.738 -0.010 0.000 0.904 678 Q HN 0.615 nan 8.270 nan 0.000 0.420 679 V N -2.052 117.881 119.914 0.032 0.000 2.358 679 V HA -0.226 3.895 4.120 0.002 0.000 0.246 679 V C 2.052 178.207 176.094 0.101 0.000 1.047 679 V CA 1.761 64.109 62.300 0.081 0.000 1.035 679 V CB -1.007 30.842 31.823 0.043 0.000 0.658 679 V HN 0.444 nan 8.190 nan 0.000 0.452 680 C N 1.137 120.457 119.300 0.034 0.000 2.419 680 C HA -0.074 4.387 4.460 0.002 0.000 0.281 680 C C 2.936 177.935 174.990 0.014 0.000 1.336 680 C CA 1.630 60.647 59.018 -0.003 0.000 1.770 680 C CB -1.617 26.086 27.740 -0.062 0.000 1.929 680 C HN 0.726 nan 8.230 nan 0.000 0.509 681 T N 0.621 115.205 114.554 0.049 0.000 2.812 681 T HA -0.114 4.237 4.350 0.002 0.000 0.264 681 T C 1.494 176.268 174.700 0.124 0.000 1.042 681 T CA 1.180 63.323 62.100 0.071 0.000 1.140 681 T CB -0.368 68.551 68.868 0.085 0.000 0.870 681 T HN 0.524 nan 8.240 nan 0.000 0.445 682 F N 1.712 121.659 119.950 -0.006 0.000 2.186 682 F HA 0.127 4.655 4.527 0.002 0.000 0.299 682 F C 1.591 177.404 175.800 0.022 0.000 1.090 682 F CA 0.907 58.908 58.000 0.003 0.000 1.307 682 F CB -0.393 38.597 39.000 -0.017 0.000 1.019 682 F HN 0.046 nan 8.300 nan 0.000 0.489 683 L N 0.009 121.210 121.223 -0.037 0.000 2.599 683 L HA 0.039 4.380 4.340 0.002 0.000 0.230 683 L C 0.432 177.245 176.870 -0.096 0.000 1.141 683 L CA 0.260 55.026 54.840 -0.123 0.000 0.877 683 L CB -0.515 41.539 42.059 -0.009 0.000 1.009 683 L HN -0.020 nan 8.230 nan 0.000 0.447 684 E N 1.159 121.324 120.200 -0.057 0.000 1.802 684 E HA 0.005 4.356 4.350 0.002 0.000 0.265 684 E C -0.218 176.346 176.600 -0.060 0.000 1.168 684 E CA 0.010 56.386 56.400 -0.039 0.000 1.033 684 E CB 0.366 30.065 29.700 -0.002 0.000 1.095 684 E HN 0.258 nan 8.360 nan 0.000 0.436 685 D N 1.683 122.028 120.400 -0.091 0.000 1.831 685 D HA -0.132 4.509 4.640 0.002 0.000 0.046 685 D C -0.761 175.460 176.300 -0.132 0.000 1.453 685 D CA 0.603 54.536 54.000 -0.112 0.000 0.622 685 D CB -0.047 40.622 40.800 -0.219 0.000 3.230 685 D HN 0.280 nan 8.370 nan 0.000 0.191 686 K N 0.000 120.278 120.400 -0.203 0.000 2.780 686 K HA 0.000 4.321 4.320 0.002 0.000 0.191 686 K CA 0.000 56.160 56.287 -0.211 0.000 0.838 686 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543