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 3er8_1_C DATA FIRST_RESID 12 DATA SEQUENCE NITLKIIETY LGRVPSVNEY HMLKSQARNI QKITVFNKDI FVSLVKKNKK DATA SEQUENCE RFFSDVNTSA SEIKDRILSY FSKQTQTYNI GKLFTIIELQ SVLVTTYTDI DATA SEQUENCE LGVLTIXXXX XXXXXXXXNV TSMEELARDM LNSMNVAVXX XXXXXXXXXV DATA SEQUENCE SSLVKNVNKL MEEYLRRHNK SCICYGSYSL YLINPNIRYG DIDILQTNSR DATA SEQUENCE TFLIDLAFLI KFITGNNIIL SKIPYLRNYM VIKDENDNHI IDSFNIRQDT DATA SEQUENCE MNVVPKIFID NIYIVDPTFQ LLNMIKMFSQ IDRLEDLSKD PEKFNARMAT DATA SEQUENCE MLEYVRYTHG IVFDGKRNNM PMKCIIDENN RIVTVTTKDY FSFKKCLVYL DATA SEQUENCE DENVLSSDIL DLNADTSCDF ESVTNSVYLI HDNIMYTYFS NTILLSDKGK DATA SEQUENCE VHEISARGLC AHILLYQMLT SGEYKQCLSD LLNSMMNRDK IPIYSHTERD DATA SEQUENCE KKPGRHGFIN IEKDIIVF 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.534 175.510 0.040 0.000 1.280 12 N CA 0.000 53.069 53.050 0.031 0.000 0.885 12 N CB 0.000 38.499 38.487 0.020 0.000 1.341 13 I N 2.570 123.167 120.570 0.046 0.000 2.614 13 I HA -0.154 4.017 4.170 0.002 0.000 0.258 13 I C 2.269 178.427 176.117 0.069 0.000 1.189 13 I CA 1.715 63.041 61.300 0.045 0.000 1.462 13 I CB -0.382 37.638 38.000 0.033 0.000 1.092 13 I HN 0.402 nan 8.210 nan 0.000 0.442 14 T N -0.092 114.525 114.554 0.106 0.000 2.720 14 T HA -0.256 4.095 4.350 0.002 0.000 0.268 14 T C 1.979 176.809 174.700 0.216 0.000 1.037 14 T CA 1.013 63.206 62.100 0.154 0.000 1.144 14 T CB -0.739 68.262 68.868 0.223 0.000 0.864 14 T HN 0.335 nan 8.240 nan 0.000 0.444 15 L N 0.609 121.951 121.223 0.199 0.000 1.978 15 L HA -0.231 4.110 4.340 0.002 0.000 0.218 15 L C 2.905 179.824 176.870 0.083 0.000 1.075 15 L CA 2.129 57.023 54.840 0.089 0.000 0.767 15 L CB -0.375 41.652 42.059 -0.054 0.000 0.890 15 L HN 0.324 nan 8.230 nan 0.000 0.434 16 K N -0.462 119.972 120.400 0.058 0.000 2.025 16 K HA -0.160 4.161 4.320 0.002 0.000 0.207 16 K C 2.044 178.684 176.600 0.066 0.000 1.049 16 K CA 1.299 57.617 56.287 0.051 0.000 0.933 16 K CB -0.114 32.407 32.500 0.037 0.000 0.714 16 K HN 0.256 nan 8.250 nan 0.000 0.438 17 I N 1.794 122.402 120.570 0.064 0.000 2.113 17 I HA -0.343 3.828 4.170 0.002 0.000 0.242 17 I C 2.343 178.505 176.117 0.074 0.000 1.057 17 I CA 1.859 63.190 61.300 0.052 0.000 1.314 17 I CB -1.074 36.938 38.000 0.019 0.000 1.022 17 I HN 0.213 nan 8.210 nan 0.000 0.408 18 I N 0.107 120.728 120.570 0.084 0.000 2.394 18 I HA -0.257 3.915 4.170 0.002 0.000 0.251 18 I C 2.538 178.735 176.117 0.133 0.000 1.136 18 I CA 1.246 62.610 61.300 0.107 0.000 1.425 18 I CB -0.389 37.686 38.000 0.125 0.000 1.079 18 I HN 0.359 nan 8.210 nan 0.000 0.425 19 E N 0.810 121.072 120.200 0.104 0.000 2.122 19 E HA -0.124 4.228 4.350 0.002 0.000 0.190 19 E C 1.697 178.338 176.600 0.068 0.000 0.977 19 E CA 1.052 57.496 56.400 0.074 0.000 0.820 19 E CB 0.214 29.946 29.700 0.054 0.000 0.770 19 E HN 0.294 nan 8.360 nan 0.000 0.462 20 T N 0.116 114.721 114.554 0.084 0.000 3.160 20 T HA -0.062 4.290 4.350 0.002 0.000 0.257 20 T C 0.570 175.345 174.700 0.125 0.000 1.147 20 T CA 0.499 62.647 62.100 0.080 0.000 1.064 20 T CB -0.112 68.802 68.868 0.076 0.000 0.949 20 T HN 0.289 nan 8.240 nan 0.000 0.526 21 Y N 0.417 120.706 120.300 -0.019 0.000 2.609 21 Y HA 0.403 4.954 4.550 0.002 0.000 0.281 21 Y C 1.519 177.377 175.900 -0.070 0.000 1.132 21 Y CA 0.077 58.155 58.100 -0.036 0.000 1.264 21 Y CB 0.128 38.566 38.460 -0.036 0.000 1.325 21 Y HN 0.036 nan 8.280 nan 0.000 0.514 22 L N -0.163 121.041 121.223 -0.032 0.000 2.552 22 L HA 0.150 4.491 4.340 0.002 0.000 0.227 22 L C 1.607 178.364 176.870 -0.188 0.000 1.146 22 L CA 0.911 55.651 54.840 -0.167 0.000 0.858 22 L CB -0.732 41.275 42.059 -0.086 0.000 0.969 22 L HN 0.546 nan 8.230 nan 0.000 0.451 23 G N 1.592 110.322 108.800 -0.117 0.000 2.187 23 G HA2 -0.319 3.642 3.960 0.002 0.000 0.261 23 G HA3 -0.319 3.642 3.960 0.002 0.000 0.261 23 G C 0.355 175.225 174.900 -0.050 0.000 1.000 23 G CA 0.988 46.036 45.100 -0.088 0.000 0.718 23 G HN 0.595 nan 8.290 nan 0.000 0.519 24 R N -2.887 117.595 120.500 -0.030 0.000 2.909 24 R HA 0.741 5.082 4.340 0.002 0.000 0.262 24 R C -0.981 175.339 176.300 0.033 0.000 1.095 24 R CA -0.952 55.159 56.100 0.019 0.000 0.965 24 R CB 0.871 31.203 30.300 0.054 0.000 1.300 24 R HN 0.246 nan 8.270 nan 0.000 0.442 25 V N 1.981 121.926 119.914 0.052 0.000 2.465 25 V HA 0.336 4.457 4.120 0.002 0.000 0.279 25 V C -2.095 174.039 176.094 0.066 0.000 1.045 25 V CA -1.826 60.504 62.300 0.049 0.000 0.938 25 V CB 1.147 32.993 31.823 0.038 0.000 0.986 25 V HN 0.635 nan 8.190 nan 0.000 0.467 26 P HA 0.125 nan 4.420 nan 0.000 0.267 26 P C -0.120 177.241 177.300 0.103 0.000 1.209 26 P CA 0.085 63.246 63.100 0.102 0.000 0.763 26 P CB 0.372 32.160 31.700 0.147 0.000 0.816 27 S N 1.817 117.580 115.700 0.105 0.000 2.603 27 S HA 0.098 4.569 4.470 0.002 0.000 0.268 27 S C 1.375 176.050 174.600 0.124 0.000 1.317 27 S CA -0.672 57.584 58.200 0.093 0.000 1.012 27 S CB 0.444 63.694 63.200 0.082 0.000 0.926 27 S HN 0.156 nan 8.310 nan 0.000 0.539 28 V N 2.050 122.025 119.914 0.101 0.000 2.380 28 V HA -0.219 3.902 4.120 0.002 0.000 0.251 28 V C 2.734 178.922 176.094 0.157 0.000 1.063 28 V CA 2.476 64.856 62.300 0.133 0.000 1.055 28 V CB -1.607 30.260 31.823 0.073 0.000 0.657 28 V HN 1.004 nan 8.190 nan 0.000 0.455 29 N N 0.559 119.322 118.700 0.105 0.000 2.084 29 N HA -0.213 4.529 4.740 0.002 0.000 0.190 29 N C 1.807 177.391 175.510 0.124 0.000 1.030 29 N CA 2.141 55.248 53.050 0.096 0.000 0.849 29 N CB -0.196 38.329 38.487 0.063 0.000 1.012 29 N HN 0.607 nan 8.380 nan 0.000 0.423 30 E N -1.274 118.988 120.200 0.103 0.000 2.072 30 E HA -0.213 4.139 4.350 0.002 0.000 0.191 30 E C 1.622 178.269 176.600 0.078 0.000 0.985 30 E CA 0.945 57.382 56.400 0.062 0.000 0.801 30 E CB -0.350 29.381 29.700 0.052 0.000 0.750 30 E HN 0.514 nan 8.360 nan 0.000 0.452 31 Y N 1.044 121.380 120.300 0.060 0.000 2.315 31 Y HA -0.280 4.272 4.550 0.002 0.000 0.288 31 Y C 2.217 178.172 175.900 0.092 0.000 1.154 31 Y CA 1.954 60.090 58.100 0.060 0.000 1.229 31 Y CB -0.248 38.246 38.460 0.058 0.000 0.980 31 Y HN 0.123 nan 8.280 nan 0.000 0.540 32 H N -0.571 118.450 119.070 -0.082 0.000 2.284 32 H HA -0.134 4.423 4.556 0.002 0.000 0.304 32 H C 2.135 177.400 175.328 -0.105 0.000 1.069 32 H CA 2.529 58.510 56.048 -0.112 0.000 1.327 32 H CB -0.205 29.566 29.762 0.016 0.000 1.387 32 H HN 0.174 nan 8.280 nan 0.000 0.498 33 M N 0.081 119.688 119.600 0.013 0.000 2.126 33 M HA -0.173 4.308 4.480 0.002 0.000 0.259 33 M C 2.580 178.944 176.300 0.105 0.000 1.073 33 M CA 1.506 56.868 55.300 0.103 0.000 1.103 33 M CB -1.155 31.567 32.600 0.203 0.000 1.284 33 M HN 0.328 nan 8.290 nan 0.000 0.420 34 L N 0.084 121.294 121.223 -0.021 0.000 2.127 34 L HA -0.241 4.101 4.340 0.002 0.000 0.211 34 L C 2.560 179.369 176.870 -0.102 0.000 1.089 34 L CA 1.265 56.078 54.840 -0.045 0.000 0.757 34 L CB -0.928 41.057 42.059 -0.125 0.000 0.899 34 L HN 0.420 nan 8.230 nan 0.000 0.434 35 K N 0.791 121.035 120.400 -0.259 0.000 2.148 35 K HA -0.328 3.994 4.320 0.002 0.000 0.213 35 K C 2.120 178.599 176.600 -0.202 0.000 1.050 35 K CA 2.334 58.400 56.287 -0.369 0.000 0.932 35 K CB -0.215 31.921 32.500 -0.607 0.000 0.717 35 K HN 0.461 nan 8.250 nan 0.000 0.462 36 S N -0.474 115.136 115.700 -0.149 0.000 2.515 36 S HA -0.049 4.423 4.470 0.002 0.000 0.231 36 S C 1.103 175.659 174.600 -0.075 0.000 0.987 36 S CA 0.472 58.609 58.200 -0.106 0.000 0.936 36 S CB 0.207 63.343 63.200 -0.106 0.000 0.766 36 S HN 0.322 nan 8.310 nan 0.000 0.528 37 Q N 0.226 119.989 119.800 -0.061 0.000 2.189 37 Q HA 0.503 4.845 4.340 0.002 0.000 0.221 37 Q C 1.524 177.454 176.000 -0.116 0.000 0.848 37 Q CA 0.444 56.205 55.803 -0.071 0.000 1.007 37 Q CB 0.133 28.853 28.738 -0.031 0.000 1.116 37 Q HN 0.623 nan 8.270 nan 0.000 0.481 38 A N 0.643 123.404 122.820 -0.098 0.000 2.019 38 A HA -0.181 4.140 4.320 0.002 0.000 0.219 38 A C 2.158 179.695 177.584 -0.077 0.000 1.164 38 A CA 1.434 53.422 52.037 -0.083 0.000 0.644 38 A CB -0.170 18.801 19.000 -0.047 0.000 0.805 38 A HN 0.251 nan 8.150 nan 0.000 0.449 39 R N -0.662 119.795 120.500 -0.072 0.000 2.100 39 R HA -0.001 4.340 4.340 0.002 0.000 0.220 39 R C 1.586 177.840 176.300 -0.076 0.000 1.091 39 R CA 0.992 57.057 56.100 -0.059 0.000 0.986 39 R CB -0.118 30.154 30.300 -0.045 0.000 0.888 39 R HN 0.519 nan 8.270 nan 0.000 0.444 40 N N 0.449 119.087 118.700 -0.102 0.000 2.300 40 N HA -0.071 4.671 4.740 0.002 0.000 0.179 40 N C 1.798 177.197 175.510 -0.185 0.000 1.016 40 N CA 0.991 53.969 53.050 -0.120 0.000 0.876 40 N CB 0.134 38.557 38.487 -0.107 0.000 0.979 40 N HN 0.250 nan 8.380 nan 0.000 0.432 41 I N 1.307 121.710 120.570 -0.279 0.000 2.286 41 I HA -0.221 3.951 4.170 0.002 0.000 0.245 41 I C 2.741 178.712 176.117 -0.243 0.000 1.104 41 I CA 0.846 61.838 61.300 -0.513 0.000 1.397 41 I CB -0.161 37.405 38.000 -0.723 0.000 1.072 41 I HN 0.160 nan 8.210 nan 0.000 0.417 42 Q N 1.751 121.473 119.800 -0.129 0.000 1.993 42 Q HA -0.290 4.052 4.340 0.002 0.000 0.202 42 Q C 2.248 178.250 176.000 0.004 0.000 0.984 42 Q CA 1.840 57.623 55.803 -0.034 0.000 0.837 42 Q CB -0.139 28.588 28.738 -0.018 0.000 0.902 42 Q HN 0.318 nan 8.270 nan 0.000 0.423 43 K N 0.052 120.442 120.400 -0.016 0.000 2.362 43 K HA -0.154 4.167 4.320 0.002 0.000 0.202 43 K C 1.847 178.469 176.600 0.037 0.000 1.045 43 K CA 1.100 57.393 56.287 0.011 0.000 0.936 43 K CB -0.063 32.420 32.500 -0.028 0.000 0.747 43 K HN 0.329 nan 8.250 nan 0.000 0.467 44 I N -0.420 120.163 120.570 0.022 0.000 2.429 44 I HA -0.176 3.996 4.170 0.002 0.000 0.247 44 I C 2.041 178.302 176.117 0.241 0.000 1.099 44 I CA 0.805 62.165 61.300 0.100 0.000 1.422 44 I CB -0.307 37.741 38.000 0.080 0.000 1.112 44 I HN 0.159 nan 8.210 nan 0.000 0.430 45 T N 1.134 115.803 114.554 0.192 0.000 2.595 45 T HA -0.157 4.194 4.350 0.002 0.000 0.264 45 T C 1.858 176.654 174.700 0.160 0.000 1.058 45 T CA 1.549 63.764 62.100 0.191 0.000 1.166 45 T CB -0.382 68.579 68.868 0.154 0.000 0.863 45 T HN 0.082 nan 8.240 nan 0.000 0.415 46 V N 1.009 121.003 119.914 0.134 0.000 3.140 46 V HA -0.038 4.083 4.120 0.002 0.000 0.269 46 V C 0.804 177.000 176.094 0.170 0.000 1.149 46 V CA 0.535 62.906 62.300 0.118 0.000 1.162 46 V CB -1.300 30.580 31.823 0.096 0.000 0.756 46 V HN 0.353 nan 8.190 nan 0.000 0.523 47 F N 2.265 122.236 119.950 0.036 0.000 2.445 47 F HA 0.311 4.840 4.527 0.002 0.000 0.359 47 F C 0.769 176.576 175.800 0.010 0.000 1.101 47 F CA -1.328 56.693 58.000 0.034 0.000 1.177 47 F CB 0.135 39.163 39.000 0.048 0.000 1.110 47 F HN -0.008 nan 8.300 nan 0.000 0.522 48 N N 5.343 123.783 118.700 -0.432 0.000 2.399 48 N HA -0.079 4.662 4.740 0.002 0.000 0.284 48 N C 0.213 175.408 175.510 -0.525 0.000 1.283 48 N CA 0.197 53.017 53.050 -0.383 0.000 0.972 48 N CB 0.335 38.644 38.487 -0.296 0.000 1.328 48 N HN 0.528 nan 8.380 nan 0.000 0.486 49 K N 1.919 122.115 120.400 -0.340 0.000 2.706 49 K HA 0.056 4.378 4.320 0.002 0.000 0.217 49 K C 0.443 176.853 176.600 -0.317 0.000 1.019 49 K CA 0.039 56.074 56.287 -0.421 0.000 1.181 49 K CB 0.248 32.509 32.500 -0.398 0.000 0.940 49 K HN 0.463 nan 8.250 nan 0.000 0.491 50 D N -0.789 119.475 120.400 -0.226 0.000 3.099 50 D HA 0.005 4.647 4.640 0.002 0.000 0.291 50 D C 1.489 177.727 176.300 -0.104 0.000 1.209 50 D CA 0.076 53.986 54.000 -0.149 0.000 1.032 50 D CB 0.319 41.047 40.800 -0.120 0.000 1.324 50 D HN 0.102 nan 8.370 nan 0.000 0.440 51 I N 1.481 121.987 120.570 -0.106 0.000 2.502 51 I HA -0.240 3.932 4.170 0.002 0.000 0.258 51 I C 1.879 177.978 176.117 -0.029 0.000 1.172 51 I CA 0.973 62.235 61.300 -0.063 0.000 1.430 51 I CB -0.650 37.311 38.000 -0.065 0.000 1.086 51 I HN -0.059 nan 8.210 nan 0.000 0.440 52 F N 1.386 121.220 119.950 -0.193 0.000 2.102 52 F HA -0.188 4.340 4.527 0.002 0.000 0.298 52 F C 2.371 178.108 175.800 -0.105 0.000 1.105 52 F CA 2.082 60.007 58.000 -0.125 0.000 1.239 52 F CB -0.593 38.261 39.000 -0.244 0.000 0.991 52 F HN -0.081 nan 8.300 nan 0.000 0.474 53 V N -1.006 118.847 119.914 -0.103 0.000 2.568 53 V HA -0.288 3.833 4.120 0.002 0.000 0.253 53 V C 2.469 178.490 176.094 -0.121 0.000 1.072 53 V CA 1.943 64.158 62.300 -0.141 0.000 1.084 53 V CB -1.067 30.686 31.823 -0.117 0.000 0.676 53 V HN 0.319 nan 8.190 nan 0.000 0.469 54 S N -0.292 115.353 115.700 -0.092 0.000 2.402 54 S HA 0.007 4.478 4.470 0.002 0.000 0.229 54 S C 1.773 176.351 174.600 -0.037 0.000 1.021 54 S CA 1.210 59.380 58.200 -0.051 0.000 0.974 54 S CB -0.160 63.021 63.200 -0.032 0.000 0.800 54 S HN 0.518 nan 8.310 nan 0.000 0.484 55 L N 0.373 121.553 121.223 -0.071 0.000 2.202 55 L HA 0.071 4.412 4.340 0.002 0.000 0.205 55 L C 2.135 179.019 176.870 0.024 0.000 1.083 55 L CA 0.640 55.488 54.840 0.013 0.000 0.790 55 L CB -0.709 41.428 42.059 0.131 0.000 0.942 55 L HN 0.178 nan 8.230 nan 0.000 0.452 56 V N 0.334 120.164 119.914 -0.141 0.000 2.626 56 V HA -0.224 3.898 4.120 0.002 0.000 0.252 56 V C 2.411 178.506 176.094 0.003 0.000 1.067 56 V CA 1.573 63.830 62.300 -0.071 0.000 1.081 56 V CB -0.578 31.190 31.823 -0.091 0.000 0.686 56 V HN 0.427 nan 8.190 nan 0.000 0.468 57 K N 0.378 120.774 120.400 -0.006 0.000 2.076 57 K HA -0.069 4.253 4.320 0.002 0.000 0.204 57 K C 1.754 178.391 176.600 0.062 0.000 1.051 57 K CA 0.623 56.924 56.287 0.024 0.000 0.949 57 K CB -0.097 32.406 32.500 0.004 0.000 0.726 57 K HN 0.222 nan 8.250 nan 0.000 0.443 58 K N 1.190 121.626 120.400 0.062 0.000 3.277 58 K HA -0.062 4.259 4.320 0.002 0.000 0.291 58 K C 0.195 176.887 176.600 0.153 0.000 0.994 58 K CA 0.345 56.684 56.287 0.086 0.000 1.147 58 K CB -0.081 32.460 32.500 0.068 0.000 1.185 58 K HN 0.058 nan 8.250 nan 0.000 0.422 59 N N -0.779 118.035 118.700 0.190 0.000 2.216 59 N HA -0.064 4.677 4.740 0.002 0.000 0.282 59 N C 1.024 176.762 175.510 0.380 0.000 0.914 59 N CA -0.155 53.097 53.050 0.336 0.000 0.805 59 N CB 0.013 38.662 38.487 0.271 0.000 1.883 59 N HN -0.068 nan 8.380 nan 0.000 0.871 60 K N 1.622 122.156 120.400 0.225 0.000 2.113 60 K HA -0.161 4.161 4.320 0.002 0.000 0.208 60 K C 1.004 177.765 176.600 0.268 0.000 1.047 60 K CA 1.866 58.305 56.287 0.253 0.000 0.928 60 K CB -0.045 32.529 32.500 0.123 0.000 0.716 60 K HN 0.408 nan 8.250 nan 0.000 0.446 61 K N -0.517 119.985 120.400 0.171 0.000 2.444 61 K HA 0.081 4.402 4.320 0.002 0.000 0.193 61 K C 1.824 178.458 176.600 0.056 0.000 1.024 61 K CA 0.518 56.866 56.287 0.103 0.000 1.077 61 K CB 0.314 32.852 32.500 0.064 0.000 0.833 61 K HN -0.053 nan 8.250 nan 0.000 0.517 62 R N -0.886 119.664 120.500 0.082 0.000 2.287 62 R HA 0.264 4.605 4.340 0.002 0.000 0.197 62 R C 0.178 176.204 176.300 -0.457 0.000 0.900 62 R CA 0.565 56.564 56.100 -0.169 0.000 1.052 62 R CB 0.361 30.570 30.300 -0.151 0.000 1.117 62 R HN 0.324 nan 8.270 nan 0.000 0.568 63 F N -2.350 117.712 119.950 0.186 0.000 2.925 63 F HA 0.265 4.794 4.527 0.002 0.000 0.355 63 F C 0.057 175.701 175.800 -0.260 0.000 1.073 63 F CA -0.227 57.797 58.000 0.039 0.000 1.127 63 F CB 0.765 39.853 39.000 0.146 0.000 1.123 63 F HN -0.198 nan 8.300 nan 0.000 0.551 64 F N -0.462 119.600 119.950 0.187 0.000 2.749 64 F HA 0.308 4.836 4.527 0.002 0.000 0.380 64 F C 1.455 177.300 175.800 0.075 0.000 1.365 64 F CA -0.359 57.715 58.000 0.124 0.000 1.186 64 F CB -0.063 39.014 39.000 0.127 0.000 1.080 64 F HN -0.258 nan 8.300 nan 0.000 0.513 65 S N 0.097 115.872 115.700 0.125 0.000 2.359 65 S HA -0.212 4.260 4.470 0.002 0.000 0.222 65 S C 1.295 175.942 174.600 0.078 0.000 1.038 65 S CA 1.889 60.139 58.200 0.083 0.000 1.051 65 S CB -0.363 62.855 63.200 0.030 0.000 0.944 65 S HN 0.608 nan 8.310 nan 0.000 0.433 66 D N 1.864 122.294 120.400 0.050 0.000 2.906 66 D HA -0.013 4.628 4.640 0.002 0.000 0.237 66 D C -0.578 175.767 176.300 0.074 0.000 1.201 66 D CA 0.154 54.181 54.000 0.044 0.000 0.998 66 D CB -0.558 40.251 40.800 0.015 0.000 1.183 66 D HN 0.075 nan 8.370 nan 0.000 0.436 67 V N 1.772 121.747 119.914 0.103 0.000 2.326 67 V HA 0.046 4.167 4.120 0.002 0.000 0.281 67 V C 0.499 176.642 176.094 0.082 0.000 1.015 67 V CA -0.962 61.409 62.300 0.118 0.000 0.823 67 V CB 1.121 33.053 31.823 0.183 0.000 1.009 67 V HN 0.219 nan 8.190 nan 0.000 0.436 68 N N 4.619 123.358 118.700 0.065 0.000 3.059 68 N HA 0.035 4.776 4.740 0.002 0.000 0.321 68 N C 0.262 175.801 175.510 0.048 0.000 1.224 68 N CA 0.231 53.310 53.050 0.048 0.000 1.197 68 N CB 0.145 38.656 38.487 0.039 0.000 1.453 68 N HN 0.883 nan 8.380 nan 0.000 0.544 69 T N -3.210 111.374 114.554 0.051 0.000 3.041 69 T HA 0.280 4.632 4.350 0.002 0.000 0.321 69 T C 0.069 174.794 174.700 0.041 0.000 1.184 69 T CA -1.026 61.102 62.100 0.046 0.000 1.050 69 T CB 1.225 70.124 68.868 0.053 0.000 1.159 69 T HN 0.110 nan 8.240 nan 0.000 0.469 70 S N 1.753 117.472 115.700 0.032 0.000 2.584 70 S HA 0.480 4.952 4.470 0.002 0.000 0.270 70 S C 1.632 176.247 174.600 0.024 0.000 1.346 70 S CA -0.340 57.875 58.200 0.025 0.000 1.018 70 S CB 0.450 63.661 63.200 0.019 0.000 0.899 70 S HN 1.532 nan 8.310 nan 0.000 0.542 71 A N 1.658 124.490 122.820 0.019 0.000 2.255 71 A HA 0.141 4.462 4.320 0.002 0.000 0.206 71 A C 1.899 179.484 177.584 0.002 0.000 1.193 71 A CA 0.706 52.751 52.037 0.013 0.000 0.794 71 A CB -0.943 18.063 19.000 0.010 0.000 0.794 71 A HN 0.767 nan 8.150 nan 0.000 0.481 72 S N -0.714 114.989 115.700 0.005 0.000 2.492 72 S HA 0.004 4.476 4.470 0.002 0.000 0.218 72 S C 1.607 176.207 174.600 0.001 0.000 1.016 72 S CA 0.527 58.726 58.200 -0.002 0.000 0.916 72 S CB 0.070 63.270 63.200 0.001 0.000 0.791 72 S HN 0.747 nan 8.310 nan 0.000 0.513 73 E N 1.077 121.285 120.200 0.014 0.000 2.033 73 E HA 0.027 4.378 4.350 0.002 0.000 0.189 73 E C 0.488 177.102 176.600 0.025 0.000 0.979 73 E CA 0.782 57.197 56.400 0.026 0.000 0.802 73 E CB -0.145 29.579 29.700 0.039 0.000 0.763 73 E HN 0.302 nan 8.360 nan 0.000 0.449 74 I N 1.393 121.978 120.570 0.026 0.000 3.535 74 I HA -0.078 4.094 4.170 0.002 0.000 0.307 74 I C 1.528 177.624 176.117 -0.035 0.000 1.200 74 I CA 0.904 62.220 61.300 0.027 0.000 1.193 74 I CB -0.273 37.749 38.000 0.036 0.000 1.003 74 I HN -0.027 nan 8.210 nan 0.000 0.505 75 K N -0.352 120.016 120.400 -0.053 0.000 2.658 75 K HA 0.036 4.357 4.320 0.002 0.000 0.202 75 K C 1.241 177.786 176.600 -0.092 0.000 1.563 75 K CA 0.433 56.670 56.287 -0.084 0.000 1.129 75 K CB 0.305 32.773 32.500 -0.054 0.000 1.507 75 K HN 0.099 nan 8.250 nan 0.000 0.581 76 D N 1.371 121.740 120.400 -0.052 0.000 2.154 76 D HA 0.047 4.688 4.640 0.002 0.000 0.211 76 D C 1.768 178.051 176.300 -0.029 0.000 0.977 76 D CA 1.074 55.055 54.000 -0.031 0.000 0.869 76 D CB 0.216 41.015 40.800 -0.002 0.000 1.022 76 D HN 0.069 nan 8.370 nan 0.000 0.461 77 R N 0.271 120.771 120.500 0.001 0.000 2.190 77 R HA -0.217 4.125 4.340 0.002 0.000 0.255 77 R C 2.398 178.654 176.300 -0.074 0.000 1.143 77 R CA 1.463 57.600 56.100 0.061 0.000 0.965 77 R CB -0.673 29.732 30.300 0.175 0.000 0.889 77 R HN 0.351 nan 8.270 nan 0.000 0.448 78 I N 0.808 121.131 120.570 -0.411 0.000 2.062 78 I HA -0.349 3.823 4.170 0.002 0.000 0.216 78 I C 2.410 178.514 176.117 -0.020 0.000 1.036 78 I CA 1.424 62.365 61.300 -0.599 0.000 1.339 78 I CB -0.691 36.967 38.000 -0.570 0.000 1.093 78 I HN 0.129 nan 8.210 nan 0.000 0.389 79 L N 0.386 121.545 121.223 -0.106 0.000 2.186 79 L HA -0.362 3.979 4.340 0.002 0.000 0.221 79 L C 2.676 179.598 176.870 0.086 0.000 1.087 79 L CA 1.761 56.582 54.840 -0.031 0.000 0.794 79 L CB -0.972 41.042 42.059 -0.075 0.000 0.893 79 L HN 0.397 nan 8.230 nan 0.000 0.442 80 S N -1.397 114.351 115.700 0.080 0.000 2.356 80 S HA -0.233 4.238 4.470 0.002 0.000 0.223 80 S C 1.949 176.636 174.600 0.145 0.000 1.032 80 S CA 1.263 59.518 58.200 0.092 0.000 1.005 80 S CB -0.301 62.956 63.200 0.094 0.000 0.867 80 S HN 0.479 nan 8.310 nan 0.000 0.449 81 Y N 1.183 121.562 120.300 0.132 0.000 2.109 81 Y HA -0.040 4.512 4.550 0.002 0.000 0.285 81 Y C 1.677 177.600 175.900 0.039 0.000 1.131 81 Y CA 1.725 59.900 58.100 0.124 0.000 1.121 81 Y CB -0.909 37.699 38.460 0.248 0.000 0.987 81 Y HN 0.302 nan 8.280 nan 0.000 0.495 82 F N -0.692 119.277 119.950 0.032 0.000 2.500 82 F HA -0.178 4.351 4.527 0.002 0.000 0.294 82 F C 2.122 177.807 175.800 -0.192 0.000 1.101 82 F CA 1.734 59.685 58.000 -0.082 0.000 1.484 82 F CB -0.497 38.472 39.000 -0.051 0.000 1.110 82 F HN 0.037 nan 8.300 nan 0.000 0.603 83 S N -0.860 114.792 115.700 -0.080 0.000 3.082 83 S HA 0.084 4.555 4.470 0.002 0.000 0.253 83 S C 1.215 175.666 174.600 -0.249 0.000 0.961 83 S CA -0.573 57.511 58.200 -0.193 0.000 1.129 83 S CB -0.264 62.871 63.200 -0.109 0.000 1.083 83 S HN 0.419 nan 8.310 nan 0.000 0.605 84 K N 0.465 120.691 120.400 -0.289 0.000 2.591 84 K HA 0.104 4.426 4.320 0.002 0.000 0.197 84 K C 0.816 177.227 176.600 -0.316 0.000 1.026 84 K CA 0.370 56.501 56.287 -0.260 0.000 1.127 84 K CB -0.056 32.301 32.500 -0.239 0.000 0.871 84 K HN 0.219 nan 8.250 nan 0.000 0.507 85 Q N 0.872 120.423 119.800 -0.415 0.000 2.331 85 Q HA -0.073 4.269 4.340 0.002 0.000 0.203 85 Q C 2.045 177.783 176.000 -0.436 0.000 0.944 85 Q CA 1.766 57.303 55.803 -0.442 0.000 0.892 85 Q CB -0.055 28.274 28.738 -0.681 0.000 0.983 85 Q HN 0.620 nan 8.270 nan 0.000 0.482 86 T N -1.912 112.412 114.554 -0.383 0.000 2.732 86 T HA -0.171 4.180 4.350 0.002 0.000 0.261 86 T C 1.872 176.314 174.700 -0.430 0.000 1.040 86 T CA 1.105 62.985 62.100 -0.366 0.000 1.145 86 T CB -0.173 68.566 68.868 -0.215 0.000 0.866 86 T HN 0.008 nan 8.240 nan 0.000 0.427 87 Q N 1.264 120.913 119.800 -0.252 0.000 2.079 87 Q HA 0.164 4.506 4.340 0.002 0.000 0.200 87 Q C 0.962 176.880 176.000 -0.135 0.000 0.974 87 Q CA 1.002 56.734 55.803 -0.118 0.000 0.840 87 Q CB -0.611 28.097 28.738 -0.051 0.000 0.898 87 Q HN 0.470 nan 8.270 nan 0.000 0.430 88 T N 0.333 114.755 114.554 -0.220 0.000 2.761 88 T HA 0.104 4.455 4.350 0.002 0.000 0.296 88 T C -0.310 174.236 174.700 -0.256 0.000 0.934 88 T CA 0.014 62.026 62.100 -0.147 0.000 1.091 88 T CB 0.211 69.001 68.868 -0.131 0.000 0.896 88 T HN 0.204 nan 8.240 nan 0.000 0.515 89 Y N 1.917 122.187 120.300 -0.050 0.000 2.445 89 Y HA 0.253 4.804 4.550 0.002 0.000 0.247 89 Y C 1.445 177.316 175.900 -0.048 0.000 1.129 89 Y CA -0.609 57.463 58.100 -0.046 0.000 1.251 89 Y CB 0.285 38.726 38.460 -0.032 0.000 1.176 89 Y HN 0.560 nan 8.280 nan 0.000 0.522 90 N N 1.488 120.237 118.700 0.082 0.000 2.468 90 N HA -0.037 4.705 4.740 0.002 0.000 0.265 90 N C 0.947 176.440 175.510 -0.030 0.000 1.199 90 N CA -0.157 52.913 53.050 0.034 0.000 0.928 90 N CB 0.560 39.065 38.487 0.030 0.000 1.059 90 N HN 0.035 nan 8.380 nan 0.000 0.467 91 I N 3.846 124.391 120.570 -0.041 0.000 2.286 91 I HA -0.145 4.026 4.170 0.002 0.000 0.248 91 I C 2.317 178.336 176.117 -0.165 0.000 1.115 91 I CA 1.164 62.376 61.300 -0.146 0.000 1.392 91 I CB -1.752 36.201 38.000 -0.078 0.000 1.065 91 I HN 0.789 nan 8.210 nan 0.000 0.418 92 G N 0.839 109.645 108.800 0.010 0.000 2.404 92 G HA2 -0.205 3.756 3.960 0.002 0.000 0.215 92 G HA3 -0.205 3.756 3.960 0.002 0.000 0.215 92 G C 1.771 176.721 174.900 0.083 0.000 1.174 92 G CA 0.217 45.385 45.100 0.113 0.000 0.780 92 G HN 0.331 nan 8.290 nan 0.000 0.537 93 K N -0.101 120.314 120.400 0.026 0.000 2.211 93 K HA 0.130 4.451 4.320 0.002 0.000 0.203 93 K C 2.416 179.012 176.600 -0.006 0.000 1.050 93 K CA 0.235 56.534 56.287 0.020 0.000 0.945 93 K CB -0.173 32.332 32.500 0.008 0.000 0.732 93 K HN 0.282 nan 8.250 nan 0.000 0.451 94 L N -0.151 121.028 121.223 -0.073 0.000 1.961 94 L HA -0.183 4.158 4.340 0.002 0.000 0.210 94 L C 2.159 179.018 176.870 -0.019 0.000 1.072 94 L CA 1.294 56.069 54.840 -0.107 0.000 0.749 94 L CB -0.596 41.321 42.059 -0.238 0.000 0.889 94 L HN 0.038 nan 8.230 nan 0.000 0.432 95 F N 0.477 120.437 119.950 0.017 0.000 2.141 95 F HA -0.301 4.227 4.527 0.002 0.000 0.300 95 F C 2.664 178.474 175.800 0.016 0.000 1.079 95 F CA 1.857 59.860 58.000 0.005 0.000 1.264 95 F CB -1.495 37.503 39.000 -0.004 0.000 1.011 95 F HN 0.124 nan 8.300 nan 0.000 0.487 96 T N -0.507 114.169 114.554 0.202 0.000 2.985 96 T HA 0.015 4.366 4.350 0.002 0.000 0.266 96 T C 2.113 176.893 174.700 0.134 0.000 1.076 96 T CA 0.883 63.067 62.100 0.140 0.000 1.135 96 T CB -0.139 68.790 68.868 0.103 0.000 0.890 96 T HN 0.217 nan 8.240 nan 0.000 0.480 97 I N 0.090 120.716 120.570 0.095 0.000 3.228 97 I HA 0.156 4.327 4.170 0.002 0.000 0.279 97 I C 1.779 177.942 176.117 0.076 0.000 1.221 97 I CA 0.544 61.876 61.300 0.053 0.000 1.458 97 I CB 0.031 37.954 38.000 -0.128 0.000 1.105 97 I HN 0.196 nan 8.210 nan 0.000 0.445 98 I N 0.318 120.956 120.570 0.113 0.000 2.500 98 I HA -0.173 3.998 4.170 0.002 0.000 0.252 98 I C 2.427 178.583 176.117 0.066 0.000 1.142 98 I CA 1.060 62.423 61.300 0.106 0.000 1.451 98 I CB -0.154 37.897 38.000 0.084 0.000 1.093 98 I HN 0.223 nan 8.210 nan 0.000 0.430 99 E N 1.068 121.325 120.200 0.094 0.000 2.299 99 E HA -0.065 4.287 4.350 0.002 0.000 0.193 99 E C 2.241 178.893 176.600 0.087 0.000 0.998 99 E CA 0.511 56.953 56.400 0.069 0.000 0.851 99 E CB 0.368 30.111 29.700 0.073 0.000 0.795 99 E HN 0.479 nan 8.360 nan 0.000 0.492 100 L N 0.190 121.503 121.223 0.150 0.000 2.202 100 L HA -0.048 4.293 4.340 0.002 0.000 0.205 100 L C 2.539 179.484 176.870 0.126 0.000 1.083 100 L CA 0.515 55.499 54.840 0.242 0.000 0.790 100 L CB -0.128 42.176 42.059 0.407 0.000 0.942 100 L HN 0.059 nan 8.230 nan 0.000 0.452 101 Q N -0.388 119.442 119.800 0.051 0.000 2.124 101 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 101 Q C 2.351 178.212 176.000 -0.232 0.000 0.977 101 Q CA 1.724 57.406 55.803 -0.202 0.000 0.850 101 Q CB -0.019 28.620 28.738 -0.165 0.000 0.901 101 Q HN 0.397 nan 8.270 nan 0.000 0.429 102 S N 0.224 115.851 115.700 -0.122 0.000 2.419 102 S HA -0.105 4.367 4.470 0.002 0.000 0.233 102 S C 1.998 176.520 174.600 -0.131 0.000 1.016 102 S CA 0.876 58.992 58.200 -0.141 0.000 0.974 102 S CB -0.104 63.045 63.200 -0.085 0.000 0.786 102 S HN 0.160 nan 8.310 nan 0.000 0.492 103 V N 1.880 121.750 119.914 -0.074 0.000 2.594 103 V HA -0.121 4.000 4.120 0.002 0.000 0.253 103 V C 1.965 178.036 176.094 -0.039 0.000 1.069 103 V CA 1.312 63.601 62.300 -0.019 0.000 1.082 103 V CB -0.694 31.166 31.823 0.062 0.000 0.680 103 V HN 0.447 nan 8.190 nan 0.000 0.469 104 L N -0.729 120.390 121.223 -0.173 0.000 2.049 104 L HA -0.041 4.301 4.340 0.002 0.000 0.203 104 L C 2.400 179.167 176.870 -0.172 0.000 1.074 104 L CA 0.824 55.583 54.840 -0.135 0.000 0.749 104 L CB -0.735 41.073 42.059 -0.418 0.000 0.907 104 L HN 0.139 nan 8.230 nan 0.000 0.439 105 V N 0.016 119.595 119.914 -0.557 0.000 2.794 105 V HA -0.248 3.873 4.120 0.002 0.000 0.260 105 V C 2.293 178.070 176.094 -0.529 0.000 1.103 105 V CA 2.236 63.816 62.300 -1.198 0.000 1.125 105 V CB -1.158 30.026 31.823 -1.065 0.000 0.702 105 V HN 0.750 nan 8.190 nan 0.000 0.494 106 T N -4.539 109.899 114.554 -0.193 0.000 2.969 106 T HA 0.012 4.363 4.350 0.002 0.000 0.258 106 T C 1.434 176.170 174.700 0.061 0.000 0.962 106 T CA 0.848 62.922 62.100 -0.044 0.000 0.903 106 T CB 0.518 69.357 68.868 -0.047 0.000 1.177 106 T HN 0.533 nan 8.240 nan 0.000 0.511 107 T N -2.079 112.539 114.554 0.107 0.000 2.987 107 T HA 0.181 4.532 4.350 0.002 0.000 0.248 107 T C 1.515 176.366 174.700 0.252 0.000 0.997 107 T CA 0.208 62.404 62.100 0.161 0.000 1.013 107 T CB -0.729 68.222 68.868 0.138 0.000 1.077 107 T HN 0.121 nan 8.240 nan 0.000 0.483 108 Y N 3.141 123.563 120.300 0.203 0.000 2.096 108 Y HA -0.262 4.289 4.550 0.002 0.000 0.276 108 Y C 2.447 178.503 175.900 0.260 0.000 1.209 108 Y CA 2.163 60.428 58.100 0.275 0.000 1.137 108 Y CB -1.081 37.653 38.460 0.457 0.000 0.956 108 Y HN 0.250 nan 8.280 nan 0.000 0.506 109 T N 0.334 115.018 114.554 0.217 0.000 2.555 109 T HA -0.223 4.128 4.350 0.002 0.000 0.264 109 T C 1.445 176.184 174.700 0.065 0.000 1.083 109 T CA 1.909 64.066 62.100 0.095 0.000 1.179 109 T CB -0.506 68.472 68.868 0.183 0.000 0.863 109 T HN 0.446 nan 8.240 nan 0.000 0.412 110 D N 0.440 120.915 120.400 0.126 0.000 2.310 110 D HA -0.022 4.619 4.640 0.002 0.000 0.212 110 D C 1.791 178.232 176.300 0.235 0.000 0.965 110 D CA 0.579 54.673 54.000 0.156 0.000 0.879 110 D CB 0.016 40.896 40.800 0.134 0.000 0.921 110 D HN 0.313 nan 8.370 nan 0.000 0.510 111 I N 0.011 120.704 120.570 0.206 0.000 3.313 111 I HA -0.018 4.154 4.170 0.002 0.000 0.233 111 I C 2.346 178.740 176.117 0.461 0.000 1.050 111 I CA 0.482 61.972 61.300 0.318 0.000 1.499 111 I CB -0.908 37.272 38.000 0.300 0.000 1.373 111 I HN -0.068 nan 8.210 nan 0.000 0.458 112 L N 0.169 121.475 121.223 0.139 0.000 2.513 112 L HA 0.187 4.529 4.340 0.002 0.000 0.222 112 L C 2.387 179.070 176.870 -0.313 0.000 1.096 112 L CA 0.556 55.392 54.840 -0.007 0.000 0.857 112 L CB -0.530 41.527 42.059 -0.004 0.000 1.026 112 L HN 0.279 nan 8.230 nan 0.000 0.469 113 G N 0.643 109.122 108.800 -0.535 0.000 2.480 113 G HA2 -0.226 3.736 3.960 0.002 0.000 0.216 113 G HA3 -0.226 3.736 3.960 0.002 0.000 0.216 113 G C 1.526 176.369 174.900 -0.096 0.000 1.200 113 G CA 1.055 45.931 45.100 -0.373 0.000 0.782 113 G HN 0.126 nan 8.290 nan 0.000 0.554 114 V N 1.662 121.555 119.914 -0.034 0.000 2.418 114 V HA -0.238 3.883 4.120 0.002 0.000 0.258 114 V C 2.722 178.819 176.094 0.005 0.000 1.088 114 V CA 1.444 63.731 62.300 -0.022 0.000 1.091 114 V CB -0.608 31.164 31.823 -0.085 0.000 0.669 114 V HN 0.389 nan 8.190 nan 0.000 0.461 115 L N 0.834 122.085 121.223 0.046 0.000 2.661 115 L HA -0.091 4.250 4.340 0.002 0.000 0.236 115 L C 0.946 177.976 176.870 0.266 0.000 1.176 115 L CA 1.512 56.439 54.840 0.146 0.000 0.836 115 L CB -1.161 40.957 42.059 0.097 0.000 0.960 115 L HN 0.689 nan 8.230 nan 0.000 0.455 116 T N -2.650 111.999 114.554 0.158 0.000 3.296 116 T HA 0.645 4.996 4.350 0.002 0.000 0.333 116 T C -0.442 174.303 174.700 0.075 0.000 1.280 116 T CA -0.426 61.760 62.100 0.143 0.000 1.558 116 T CB 0.654 69.613 68.868 0.152 0.000 0.929 116 T HN -0.005 nan 8.240 nan 0.000 0.596 131 V N 1.476 121.398 119.914 0.013 0.000 2.490 131 V HA -0.150 3.971 4.120 0.002 0.000 0.250 131 V C 2.406 178.500 176.094 -0.000 0.000 1.061 131 V CA 2.807 65.116 62.300 0.015 0.000 1.064 131 V CB -1.736 30.108 31.823 0.036 0.000 0.670 131 V HN 0.559 nan 8.190 nan 0.000 0.461 132 T N 0.753 115.306 114.554 -0.001 0.000 2.721 132 T HA -0.277 4.075 4.350 0.002 0.000 0.268 132 T C 1.890 176.581 174.700 -0.015 0.000 1.038 132 T CA 2.320 64.418 62.100 -0.004 0.000 1.145 132 T CB -1.349 67.517 68.868 -0.004 0.000 0.858 132 T HN 1.009 nan 8.240 nan 0.000 0.459 133 S N -0.377 115.308 115.700 -0.026 0.000 2.603 133 S HA 0.187 4.659 4.470 0.002 0.000 0.229 133 S C 1.478 176.044 174.600 -0.058 0.000 0.972 133 S CA 0.406 58.582 58.200 -0.039 0.000 0.935 133 S CB -0.357 62.815 63.200 -0.047 0.000 0.769 133 S HN 0.416 nan 8.310 nan 0.000 0.536 134 M N 0.523 120.090 119.600 -0.054 0.000 2.300 134 M HA 0.419 4.900 4.480 0.002 0.000 0.313 134 M C 1.305 177.582 176.300 -0.038 0.000 0.988 134 M CA 0.099 55.351 55.300 -0.080 0.000 1.012 134 M CB 0.313 32.847 32.600 -0.110 0.000 1.586 134 M HN 0.180 nan 8.290 nan 0.000 0.562 135 E N 0.534 120.726 120.200 -0.014 0.000 2.097 135 E HA -0.258 4.094 4.350 0.002 0.000 0.196 135 E C 1.207 177.811 176.600 0.006 0.000 1.000 135 E CA 1.833 58.237 56.400 0.006 0.000 0.804 135 E CB 0.002 29.707 29.700 0.009 0.000 0.740 135 E HN 0.553 nan 8.360 nan 0.000 0.454 136 E N 0.728 120.926 120.200 -0.003 0.000 2.204 136 E HA -0.180 4.171 4.350 0.002 0.000 0.195 136 E C 1.801 178.403 176.600 0.003 0.000 0.990 136 E CA 0.529 56.930 56.400 0.001 0.000 0.821 136 E CB -0.245 29.453 29.700 -0.003 0.000 0.750 136 E HN 0.151 nan 8.360 nan 0.000 0.477 137 L N 0.523 121.740 121.223 -0.011 0.000 2.068 137 L HA 0.190 4.532 4.340 0.002 0.000 0.204 137 L C 2.111 178.994 176.870 0.022 0.000 1.076 137 L CA 1.884 56.720 54.840 -0.006 0.000 0.753 137 L CB -0.940 41.073 42.059 -0.077 0.000 0.910 137 L HN 0.109 nan 8.230 nan 0.000 0.439 138 A N -0.578 122.257 122.820 0.025 0.000 1.969 138 A HA -0.174 4.147 4.320 0.002 0.000 0.218 138 A C 2.406 180.015 177.584 0.042 0.000 1.169 138 A CA 1.416 53.484 52.037 0.052 0.000 0.635 138 A CB -0.512 18.535 19.000 0.079 0.000 0.810 138 A HN 0.446 nan 8.150 nan 0.000 0.445 139 R N 0.521 121.041 120.500 0.033 0.000 2.070 139 R HA -0.162 4.179 4.340 0.002 0.000 0.233 139 R C 1.839 178.149 176.300 0.017 0.000 1.137 139 R CA 2.057 58.174 56.100 0.028 0.000 0.945 139 R CB -0.720 29.593 30.300 0.023 0.000 0.845 139 R HN 0.557 nan 8.270 nan 0.000 0.430 140 D N -0.601 119.809 120.400 0.017 0.000 2.108 140 D HA -0.219 4.422 4.640 0.002 0.000 0.190 140 D C 1.839 178.142 176.300 0.005 0.000 0.995 140 D CA 2.375 56.385 54.000 0.016 0.000 0.834 140 D CB -0.031 40.785 40.800 0.028 0.000 0.967 140 D HN 0.269 nan 8.370 nan 0.000 0.446 141 M N -0.375 119.228 119.600 0.005 0.000 2.067 141 M HA -0.108 4.373 4.480 0.002 0.000 0.260 141 M C 2.545 178.790 176.300 -0.092 0.000 1.069 141 M CA 1.049 56.334 55.300 -0.025 0.000 1.117 141 M CB -0.508 32.091 32.600 -0.002 0.000 1.334 141 M HN 0.132 nan 8.290 nan 0.000 0.407 142 L N 0.245 121.408 121.223 -0.101 0.000 2.021 142 L HA -0.309 4.033 4.340 0.002 0.000 0.215 142 L C 2.338 179.131 176.870 -0.129 0.000 1.074 142 L CA 1.277 56.013 54.840 -0.173 0.000 0.760 142 L CB -0.964 41.066 42.059 -0.049 0.000 0.889 142 L HN 0.456 nan 8.230 nan 0.000 0.433 143 N N -0.718 117.949 118.700 -0.054 0.000 2.396 143 N HA -0.106 4.635 4.740 0.002 0.000 0.180 143 N C 1.950 177.442 175.510 -0.030 0.000 1.028 143 N CA 1.017 54.050 53.050 -0.027 0.000 0.893 143 N CB 0.136 38.620 38.487 -0.004 0.000 0.967 143 N HN 0.216 nan 8.380 nan 0.000 0.440 144 S N 0.616 116.291 115.700 -0.041 0.000 2.382 144 S HA -0.002 4.469 4.470 0.002 0.000 0.228 144 S C 1.860 176.446 174.600 -0.023 0.000 1.027 144 S CA 0.988 59.172 58.200 -0.027 0.000 0.991 144 S CB 0.049 63.231 63.200 -0.029 0.000 0.823 144 S HN 0.374 nan 8.310 nan 0.000 0.469 145 M N 0.559 120.117 119.600 -0.070 0.000 2.492 145 M HA 0.136 4.617 4.480 0.002 0.000 0.255 145 M C 0.167 176.447 176.300 -0.033 0.000 1.139 145 M CA 0.003 55.270 55.300 -0.054 0.000 1.096 145 M CB -0.134 32.350 32.600 -0.193 0.000 1.360 145 M HN -0.014 nan 8.290 nan 0.000 0.480 146 N N 2.467 121.141 118.700 -0.044 0.000 2.309 146 N HA -0.032 4.710 4.740 0.002 0.000 0.293 146 N C 0.326 175.844 175.510 0.013 0.000 1.327 146 N CA 0.501 53.545 53.050 -0.009 0.000 1.054 146 N CB 0.469 38.956 38.487 -0.000 0.000 1.474 146 N HN 0.220 nan 8.380 nan 0.000 0.486 147 V N -0.712 119.211 119.914 0.014 0.000 3.509 147 V HA 0.406 4.527 4.120 0.002 0.000 0.286 147 V C 0.652 176.747 176.094 0.000 0.000 1.618 147 V CA -0.413 61.896 62.300 0.014 0.000 1.088 147 V CB -0.252 31.586 31.823 0.025 0.000 0.909 147 V HN 0.336 nan 8.190 nan 0.000 0.429 148 A N 0.861 123.686 122.820 0.008 0.000 2.386 148 A HA 0.710 5.031 4.320 0.002 0.000 0.246 148 A C 0.790 178.378 177.584 0.007 0.000 1.089 148 A CA 0.763 52.804 52.037 0.006 0.000 0.790 148 A CB 0.570 19.590 19.000 0.032 0.000 1.042 148 A HN 1.550 nan 8.150 nan 0.000 0.497 162 S N -0.133 115.553 115.700 -0.023 0.000 2.640 162 S HA 0.496 4.967 4.470 0.002 0.000 0.262 162 S C 1.486 176.074 174.600 -0.020 0.000 1.232 162 S CA 0.628 58.819 58.200 -0.014 0.000 0.988 162 S CB 1.547 64.746 63.200 -0.001 0.000 1.034 162 S HN 1.138 nan 8.310 nan 0.000 0.569 163 S N -0.452 115.242 115.700 -0.010 0.000 2.368 163 S HA 0.015 4.487 4.470 0.002 0.000 0.224 163 S C 1.795 176.387 174.600 -0.015 0.000 1.029 163 S CA 0.951 59.143 58.200 -0.013 0.000 0.988 163 S CB -1.011 62.188 63.200 -0.002 0.000 0.838 163 S HN 0.590 nan 8.310 nan 0.000 0.462 164 L N 1.174 122.400 121.223 0.004 0.000 2.191 164 L HA -0.050 4.291 4.340 0.002 0.000 0.212 164 L C 2.373 179.236 176.870 -0.013 0.000 1.103 164 L CA 0.499 55.347 54.840 0.013 0.000 0.769 164 L CB -0.609 41.488 42.059 0.064 0.000 0.908 164 L HN 0.191 nan 8.230 nan 0.000 0.438 165 V N 0.460 120.361 119.914 -0.021 0.000 2.277 165 V HA -0.408 3.714 4.120 0.002 0.000 0.253 165 V C 2.451 178.516 176.094 -0.048 0.000 1.067 165 V CA 2.277 64.551 62.300 -0.043 0.000 1.047 165 V CB -0.500 31.280 31.823 -0.071 0.000 0.649 165 V HN 0.522 nan 8.190 nan 0.000 0.447 166 K N -0.285 120.083 120.400 -0.053 0.000 2.098 166 K HA -0.060 4.261 4.320 0.002 0.000 0.203 166 K C 1.965 178.525 176.600 -0.067 0.000 1.051 166 K CA 1.164 57.417 56.287 -0.056 0.000 0.957 166 K CB -0.345 32.115 32.500 -0.066 0.000 0.738 166 K HN 0.420 nan 8.250 nan 0.000 0.447 167 N N 0.909 119.555 118.700 -0.090 0.000 2.430 167 N HA -0.137 4.604 4.740 0.002 0.000 0.186 167 N C 1.197 176.558 175.510 -0.249 0.000 1.032 167 N CA 0.763 53.708 53.050 -0.175 0.000 0.893 167 N CB 0.156 38.538 38.487 -0.175 0.000 0.957 167 N HN -0.049 nan 8.380 nan 0.000 0.442 168 V N -0.070 119.771 119.914 -0.120 0.000 2.581 168 V HA -0.011 4.110 4.120 0.002 0.000 0.240 168 V C 1.874 177.950 176.094 -0.031 0.000 1.054 168 V CA 0.599 62.859 62.300 -0.067 0.000 1.076 168 V CB -0.513 31.317 31.823 0.011 0.000 0.748 168 V HN 0.346 nan 8.190 nan 0.000 0.474 169 N N 0.740 119.427 118.700 -0.021 0.000 2.187 169 N HA -0.236 4.506 4.740 0.002 0.000 0.194 169 N C 1.742 177.255 175.510 0.005 0.000 1.002 169 N CA 1.364 54.402 53.050 -0.021 0.000 0.882 169 N CB -0.174 38.347 38.487 0.057 0.000 1.003 169 N HN 0.379 nan 8.380 nan 0.000 0.443 170 K N 1.052 121.481 120.400 0.048 0.000 2.057 170 K HA -0.015 4.306 4.320 0.002 0.000 0.206 170 K C 2.159 178.901 176.600 0.236 0.000 1.050 170 K CA 0.227 56.596 56.287 0.136 0.000 0.935 170 K CB -0.655 31.915 32.500 0.116 0.000 0.715 170 K HN 0.276 nan 8.250 nan 0.000 0.439 171 L N 0.458 121.754 121.223 0.122 0.000 2.046 171 L HA -0.169 4.173 4.340 0.002 0.000 0.208 171 L C 2.324 179.145 176.870 -0.082 0.000 1.077 171 L CA 1.054 55.810 54.840 -0.140 0.000 0.747 171 L CB -0.108 41.869 42.059 -0.136 0.000 0.896 171 L HN 0.167 nan 8.230 nan 0.000 0.432 172 M N -0.718 118.884 119.600 0.003 0.000 2.296 172 M HA -0.178 4.304 4.480 0.002 0.000 0.265 172 M C 1.987 178.313 176.300 0.044 0.000 1.064 172 M CA 1.409 56.728 55.300 0.033 0.000 1.109 172 M CB -0.885 31.688 32.600 -0.044 0.000 1.396 172 M HN 0.285 nan 8.290 nan 0.000 0.430 173 E N -0.280 119.932 120.200 0.020 0.000 2.118 173 E HA -0.210 4.142 4.350 0.002 0.000 0.195 173 E C 1.971 178.648 176.600 0.128 0.000 0.992 173 E CA 0.861 57.292 56.400 0.051 0.000 0.804 173 E CB -0.008 29.763 29.700 0.118 0.000 0.741 173 E HN 0.410 nan 8.360 nan 0.000 0.458 174 E N 0.244 120.555 120.200 0.185 0.000 2.047 174 E HA -0.168 4.183 4.350 0.002 0.000 0.191 174 E C 1.865 178.549 176.600 0.140 0.000 0.987 174 E CA 0.805 57.322 56.400 0.195 0.000 0.799 174 E CB -0.286 29.602 29.700 0.313 0.000 0.752 174 E HN 0.295 nan 8.360 nan 0.000 0.449 175 Y N 1.462 121.793 120.300 0.051 0.000 2.069 175 Y HA -0.247 4.304 4.550 0.002 0.000 0.278 175 Y C 2.423 178.381 175.900 0.097 0.000 1.175 175 Y CA 1.606 59.770 58.100 0.106 0.000 1.134 175 Y CB -0.508 38.001 38.460 0.080 0.000 0.965 175 Y HN 0.008 nan 8.280 nan 0.000 0.498 176 L N -0.713 120.602 121.223 0.153 0.000 2.081 176 L HA -0.325 4.016 4.340 0.002 0.000 0.212 176 L C 2.571 179.483 176.870 0.069 0.000 1.080 176 L CA 1.657 56.561 54.840 0.106 0.000 0.754 176 L CB -0.462 41.658 42.059 0.101 0.000 0.893 176 L HN 0.222 nan 8.230 nan 0.000 0.433 177 R N -0.643 119.879 120.500 0.037 0.000 2.051 177 R HA -0.041 4.300 4.340 0.002 0.000 0.225 177 R C 2.315 178.589 176.300 -0.043 0.000 1.155 177 R CA 0.713 56.826 56.100 0.021 0.000 0.945 177 R CB -0.261 30.053 30.300 0.023 0.000 0.840 177 R HN 0.210 nan 8.270 nan 0.000 0.432 178 R N 0.673 121.076 120.500 -0.161 0.000 2.211 178 R HA -0.077 4.264 4.340 0.002 0.000 0.240 178 R C 0.195 176.117 176.300 -0.631 0.000 1.144 178 R CA 1.126 56.993 56.100 -0.389 0.000 0.992 178 R CB -0.517 29.474 30.300 -0.516 0.000 0.869 178 R HN 0.447 nan 8.270 nan 0.000 0.462 179 H N -0.379 118.567 119.070 -0.207 0.000 2.569 179 H HA 0.281 4.839 4.556 0.002 0.000 0.247 179 H C 0.227 175.528 175.328 -0.045 0.000 1.346 179 H CA -0.536 55.390 56.048 -0.204 0.000 1.502 179 H CB 0.289 29.769 29.762 -0.470 0.000 1.512 179 H HN 0.154 nan 8.280 nan 0.000 0.502 180 N N 1.105 119.894 118.700 0.147 0.000 2.142 180 N HA -0.090 4.652 4.740 0.002 0.000 0.186 180 N C 0.886 176.494 175.510 0.163 0.000 1.023 180 N CA 0.792 54.007 53.050 0.276 0.000 0.852 180 N CB 0.369 39.091 38.487 0.391 0.000 0.998 180 N HN 0.308 nan 8.380 nan 0.000 0.424 181 K N 0.264 120.704 120.400 0.067 0.000 2.387 181 K HA 0.125 4.446 4.320 0.002 0.000 0.198 181 K C 0.441 177.037 176.600 -0.007 0.000 1.022 181 K CA 0.170 56.445 56.287 -0.020 0.000 1.128 181 K CB 0.770 33.245 32.500 -0.041 0.000 0.853 181 K HN 0.083 nan 8.250 nan 0.000 0.523 182 S N -0.484 115.228 115.700 0.020 0.000 2.941 182 S HA 0.262 4.733 4.470 0.002 0.000 0.251 182 S C -0.343 174.257 174.600 -0.000 0.000 1.029 182 S CA -0.721 57.475 58.200 -0.007 0.000 1.062 182 S CB 0.054 63.226 63.200 -0.047 0.000 0.977 182 S HN 0.230 nan 8.310 nan 0.000 0.552 183 C N 1.136 120.457 119.300 0.034 0.000 3.224 183 C HA 0.515 4.976 4.460 0.002 0.000 0.433 183 C C -1.156 173.894 174.990 0.100 0.000 0.960 183 C CA -0.621 58.431 59.018 0.056 0.000 1.253 183 C CB 0.042 27.834 27.740 0.087 0.000 1.640 183 C HN 0.828 nan 8.230 nan 0.000 0.591 184 I N 5.000 125.631 120.570 0.102 0.000 2.646 184 I HA 0.797 4.969 4.170 0.002 0.000 0.299 184 I C -0.084 176.144 176.117 0.186 0.000 1.036 184 I CA -0.146 61.241 61.300 0.144 0.000 1.074 184 I CB 1.490 39.545 38.000 0.092 0.000 1.258 184 I HN 0.823 nan 8.210 nan 0.000 0.430 185 C N 6.808 126.242 119.300 0.223 0.000 2.486 185 C HA 0.878 5.339 4.460 0.002 0.000 0.348 185 C C -0.680 174.540 174.990 0.385 0.000 1.203 185 C CA -0.259 58.920 59.018 0.268 0.000 1.911 185 C CB 1.110 28.977 27.740 0.211 0.000 2.340 185 C HN 0.868 nan 8.230 nan 0.000 0.511 186 Y N 1.302 121.669 120.300 0.112 0.000 2.952 186 Y HA 0.703 5.255 4.550 0.002 0.000 0.346 186 Y C 0.071 176.034 175.900 0.104 0.000 1.388 186 Y CA 0.043 58.208 58.100 0.109 0.000 1.097 186 Y CB 0.220 38.749 38.460 0.115 0.000 1.732 186 Y HN 1.750 nan 8.280 nan 0.000 0.431 187 G N 0.831 109.482 108.800 -0.248 0.000 2.601 187 G HA2 -0.170 3.791 3.960 0.002 0.000 0.224 187 G HA3 -0.170 3.791 3.960 0.002 0.000 0.224 187 G C 0.391 175.260 174.900 -0.052 0.000 1.171 187 G CA 0.148 45.066 45.100 -0.303 0.000 1.009 187 G HN 1.164 nan 8.290 nan 0.000 0.589 188 S N -0.856 114.829 115.700 -0.026 0.000 2.371 188 S HA 0.086 4.557 4.470 0.002 0.000 0.219 188 S C 1.767 176.436 174.600 0.115 0.000 1.040 188 S CA 1.668 59.896 58.200 0.045 0.000 0.958 188 S CB -0.392 62.836 63.200 0.047 0.000 0.860 188 S HN 0.694 nan 8.310 nan 0.000 0.487 189 Y N 2.504 122.801 120.300 -0.006 0.000 2.298 189 Y HA -0.212 4.340 4.550 0.002 0.000 0.287 189 Y C 2.640 178.551 175.900 0.018 0.000 1.164 189 Y CA 1.340 59.407 58.100 -0.055 0.000 1.229 189 Y CB -0.382 37.911 38.460 -0.279 0.000 0.977 189 Y HN 0.277 nan 8.280 nan 0.000 0.538 190 S N -0.151 115.599 115.700 0.083 0.000 2.345 190 S HA -0.168 4.304 4.470 0.002 0.000 0.220 190 S C 1.948 176.514 174.600 -0.056 0.000 1.031 190 S CA 1.573 59.791 58.200 0.030 0.000 0.996 190 S CB -0.561 62.701 63.200 0.105 0.000 0.882 190 S HN 0.553 nan 8.310 nan 0.000 0.445 191 L N 0.404 121.624 121.223 -0.005 0.000 2.265 191 L HA -0.083 4.258 4.340 0.002 0.000 0.215 191 L C 2.409 179.261 176.870 -0.030 0.000 1.117 191 L CA 1.512 56.348 54.840 -0.005 0.000 0.782 191 L CB -0.794 41.289 42.059 0.040 0.000 0.914 191 L HN 0.483 nan 8.230 nan 0.000 0.441 192 Y N 0.726 120.931 120.300 -0.158 0.000 2.274 192 Y HA -0.173 4.378 4.550 0.002 0.000 0.290 192 Y C 2.145 177.908 175.900 -0.229 0.000 1.145 192 Y CA 1.208 59.202 58.100 -0.176 0.000 1.203 192 Y CB -0.002 38.320 38.460 -0.230 0.000 0.984 192 Y HN -0.001 nan 8.280 nan 0.000 0.533 193 L N 0.259 121.131 121.223 -0.584 0.000 2.610 193 L HA -0.084 4.257 4.340 0.002 0.000 0.232 193 L C 1.528 178.207 176.870 -0.318 0.000 1.149 193 L CA 0.670 55.177 54.840 -0.556 0.000 0.872 193 L CB -0.644 41.190 42.059 -0.375 0.000 0.992 193 L HN 0.396 nan 8.230 nan 0.000 0.447 194 I N -0.481 119.958 120.570 -0.218 0.000 2.900 194 I HA 0.028 4.200 4.170 0.002 0.000 0.251 194 I C 0.987 177.064 176.117 -0.067 0.000 1.102 194 I CA 0.502 61.758 61.300 -0.072 0.000 1.457 194 I CB -0.512 37.494 38.000 0.011 0.000 1.285 194 I HN 0.223 nan 8.210 nan 0.000 0.459 195 N N 2.803 121.464 118.700 -0.064 0.000 2.626 195 N HA 0.282 5.023 4.740 0.002 0.000 0.242 195 N C -2.401 173.079 175.510 -0.050 0.000 1.005 195 N CA -1.921 51.111 53.050 -0.030 0.000 0.905 195 N CB 1.592 40.094 38.487 0.025 0.000 1.128 195 N HN -0.184 nan 8.380 nan 0.000 0.512 196 P HA -0.031 nan 4.420 nan 0.000 0.247 196 P C -0.244 177.140 177.300 0.139 0.000 1.215 196 P CA 0.801 63.860 63.100 -0.069 0.000 0.752 196 P CB 0.039 31.687 31.700 -0.086 0.000 0.927 197 N N -1.484 117.280 118.700 0.106 0.000 2.184 197 N HA 0.076 4.817 4.740 0.002 0.000 0.206 197 N C 0.123 175.697 175.510 0.107 0.000 1.151 197 N CA -0.024 53.083 53.050 0.095 0.000 0.878 197 N CB 0.684 39.201 38.487 0.049 0.000 1.014 197 N HN 0.119 nan 8.380 nan 0.000 0.512 198 I N 2.919 123.584 120.570 0.159 0.000 2.293 198 I HA 0.107 4.278 4.170 0.002 0.000 0.299 198 I C 0.514 176.735 176.117 0.173 0.000 1.153 198 I CA -0.214 61.170 61.300 0.140 0.000 1.302 198 I CB -0.529 37.550 38.000 0.132 0.000 1.460 198 I HN -0.229 nan 8.210 nan 0.000 0.552 199 R N 5.925 126.464 120.500 0.066 0.000 2.537 199 R HA 0.017 4.358 4.340 0.002 0.000 0.281 199 R C -0.674 175.638 176.300 0.020 0.000 0.988 199 R CA 0.501 56.587 56.100 -0.022 0.000 1.077 199 R CB 0.031 30.293 30.300 -0.063 0.000 0.932 199 R HN 0.464 nan 8.270 nan 0.000 0.409 200 Y N -1.535 118.700 120.300 -0.109 0.000 2.425 200 Y HA 0.650 5.201 4.550 0.002 0.000 0.344 200 Y C 0.353 176.203 175.900 -0.082 0.000 0.969 200 Y CA -1.548 56.512 58.100 -0.066 0.000 1.052 200 Y CB 1.899 40.368 38.460 0.014 0.000 1.215 200 Y HN 0.545 nan 8.280 nan 0.000 0.451 201 G N 2.945 111.786 108.800 0.069 0.000 4.867 201 G HA2 0.479 4.440 3.960 0.002 0.000 0.258 201 G HA3 0.479 4.440 3.960 0.002 0.000 0.258 201 G C -1.555 173.347 174.900 0.003 0.000 0.999 201 G CA -0.052 45.032 45.100 -0.026 0.000 0.797 201 G HN 0.936 nan 8.290 nan 0.000 0.505 202 D N -0.446 120.008 120.400 0.090 0.000 2.842 202 D HA 0.069 4.711 4.640 0.002 0.000 0.248 202 D C -1.289 174.984 176.300 -0.045 0.000 1.140 202 D CA -0.514 53.472 54.000 -0.023 0.000 0.728 202 D CB 0.366 41.107 40.800 -0.098 0.000 1.595 202 D HN 0.039 nan 8.370 nan 0.000 0.450 203 I N 1.079 121.573 120.570 -0.128 0.000 2.411 203 I HA 0.213 4.384 4.170 0.002 0.000 0.284 203 I C -0.659 175.365 176.117 -0.155 0.000 1.012 203 I CA -0.689 60.475 61.300 -0.226 0.000 1.119 203 I CB 1.410 39.169 38.000 -0.401 0.000 1.261 203 I HN 0.165 nan 8.210 nan 0.000 0.448 204 D N 8.412 128.685 120.400 -0.212 0.000 2.225 204 D HA 0.577 5.219 4.640 0.002 0.000 0.248 204 D C -0.187 176.058 176.300 -0.092 0.000 1.096 204 D CA 0.052 53.888 54.000 -0.273 0.000 0.863 204 D CB 2.337 42.714 40.800 -0.706 0.000 1.156 204 D HN 0.436 nan 8.370 nan 0.000 0.450 205 I N -2.176 118.455 120.570 0.101 0.000 3.191 205 I HA 0.544 4.716 4.170 0.002 0.000 0.313 205 I C -1.482 174.783 176.117 0.247 0.000 1.193 205 I CA -1.161 60.264 61.300 0.208 0.000 0.968 205 I CB 2.051 40.079 38.000 0.045 0.000 1.262 205 I HN 0.060 nan 8.210 nan 0.000 0.456 206 L N 2.157 123.494 121.223 0.190 0.000 2.365 206 L HA 0.647 4.989 4.340 0.002 0.000 0.273 206 L C -0.969 175.949 176.870 0.079 0.000 1.000 206 L CA -0.497 54.434 54.840 0.151 0.000 0.819 206 L CB 1.930 44.049 42.059 0.100 0.000 1.284 206 L HN 0.675 nan 8.230 nan 0.000 0.418 207 Q N 0.249 120.092 119.800 0.072 0.000 2.309 207 Q HA 0.258 4.599 4.340 0.002 0.000 0.273 207 Q C -0.217 175.810 176.000 0.044 0.000 1.040 207 Q CA -0.687 55.134 55.803 0.030 0.000 0.834 207 Q CB 2.531 31.256 28.738 -0.023 0.000 1.345 207 Q HN 0.712 nan 8.270 nan 0.000 0.414 208 T N -1.301 113.267 114.554 0.024 0.000 3.473 208 T HA 0.091 4.443 4.350 0.002 0.000 0.247 208 T C 0.392 175.109 174.700 0.028 0.000 1.010 208 T CA 0.291 62.403 62.100 0.019 0.000 0.940 208 T CB -0.505 68.364 68.868 0.002 0.000 1.068 208 T HN 0.755 nan 8.240 nan 0.000 0.604 209 N N -0.834 117.898 118.700 0.052 0.000 1.961 209 N HA -0.103 4.638 4.740 0.002 0.000 0.219 209 N C 0.816 176.403 175.510 0.129 0.000 1.432 209 N CA 0.499 53.592 53.050 0.071 0.000 0.747 209 N CB -0.789 37.737 38.487 0.064 0.000 1.121 209 N HN 0.353 nan 8.380 nan 0.000 0.575 210 S N 0.024 115.810 115.700 0.144 0.000 2.547 210 S HA -0.177 4.294 4.470 0.002 0.000 0.255 210 S C 1.604 176.327 174.600 0.205 0.000 0.977 210 S CA 0.941 59.285 58.200 0.240 0.000 0.960 210 S CB -0.255 63.075 63.200 0.218 0.000 0.746 210 S HN 0.473 nan 8.310 nan 0.000 0.532 211 R N 0.531 121.103 120.500 0.120 0.000 2.128 211 R HA 0.054 4.395 4.340 0.002 0.000 0.211 211 R C 1.998 178.340 176.300 0.070 0.000 1.067 211 R CA 1.200 57.339 56.100 0.066 0.000 1.010 211 R CB -0.457 29.849 30.300 0.010 0.000 0.922 211 R HN 0.418 nan 8.270 nan 0.000 0.457 212 T N 1.125 115.736 114.554 0.095 0.000 2.812 212 T HA -0.114 4.237 4.350 0.002 0.000 0.264 212 T C 1.225 175.997 174.700 0.120 0.000 1.042 212 T CA 1.326 63.486 62.100 0.100 0.000 1.140 212 T CB -0.321 68.610 68.868 0.106 0.000 0.870 212 T HN 0.188 nan 8.240 nan 0.000 0.445 213 F N 2.256 122.218 119.950 0.021 0.000 2.000 213 F HA -0.121 4.407 4.527 0.002 0.000 0.296 213 F C 2.020 177.795 175.800 -0.042 0.000 1.159 213 F CA 1.329 59.314 58.000 -0.026 0.000 1.183 213 F CB -0.936 38.026 39.000 -0.063 0.000 0.959 213 F HN 0.014 nan 8.300 nan 0.000 0.490 214 L N 0.120 121.120 121.223 -0.372 0.000 2.089 214 L HA -0.313 4.028 4.340 0.002 0.000 0.213 214 L C 2.569 179.241 176.870 -0.330 0.000 1.079 214 L CA 1.755 56.319 54.840 -0.460 0.000 0.758 214 L CB -0.851 41.135 42.059 -0.123 0.000 0.891 214 L HN 0.356 nan 8.230 nan 0.000 0.433 215 I N -0.273 120.202 120.570 -0.158 0.000 2.072 215 I HA -0.332 3.839 4.170 0.002 0.000 0.235 215 I C 2.266 178.361 176.117 -0.038 0.000 1.058 215 I CA 1.542 62.797 61.300 -0.076 0.000 1.320 215 I CB -0.571 37.463 38.000 0.056 0.000 1.047 215 I HN 0.296 nan 8.210 nan 0.000 0.397 216 D N 0.845 121.263 120.400 0.031 0.000 2.157 216 D HA -0.244 4.398 4.640 0.002 0.000 0.191 216 D C 2.000 178.288 176.300 -0.020 0.000 1.004 216 D CA 1.472 55.543 54.000 0.119 0.000 0.854 216 D CB -0.475 40.452 40.800 0.211 0.000 0.936 216 D HN 0.225 nan 8.370 nan 0.000 0.446 217 L N 0.483 121.549 121.223 -0.262 0.000 2.201 217 L HA -0.003 4.339 4.340 0.002 0.000 0.212 217 L C 2.044 178.765 176.870 -0.248 0.000 1.105 217 L CA 1.423 56.088 54.840 -0.291 0.000 0.775 217 L CB -0.377 41.365 42.059 -0.528 0.000 0.913 217 L HN -0.039 nan 8.230 nan 0.000 0.440 218 A N -1.613 121.037 122.820 -0.284 0.000 2.067 218 A HA -0.064 4.258 4.320 0.002 0.000 0.217 218 A C 2.057 179.372 177.584 -0.449 0.000 1.156 218 A CA 1.029 52.868 52.037 -0.331 0.000 0.683 218 A CB -0.835 17.950 19.000 -0.358 0.000 0.808 218 A HN 0.470 nan 8.150 nan 0.000 0.455 219 F N -1.134 118.559 119.950 -0.429 0.000 2.367 219 F HA -0.004 4.524 4.527 0.002 0.000 0.298 219 F C 1.928 177.224 175.800 -0.839 0.000 1.094 219 F CA 0.605 58.166 58.000 -0.732 0.000 1.409 219 F CB 0.181 38.813 39.000 -0.614 0.000 1.064 219 F HN 0.276 nan 8.300 nan 0.000 0.528 220 L N 0.427 121.473 121.223 -0.294 0.000 2.034 220 L HA -0.080 4.261 4.340 0.002 0.000 0.203 220 L C 2.005 178.684 176.870 -0.318 0.000 1.074 220 L CA 1.733 56.411 54.840 -0.270 0.000 0.748 220 L CB -0.785 41.178 42.059 -0.161 0.000 0.905 220 L HN 0.057 nan 8.230 nan 0.000 0.439 221 I N -0.381 120.040 120.570 -0.249 0.000 2.623 221 I HA -0.316 3.855 4.170 0.002 0.000 0.261 221 I C 2.325 178.349 176.117 -0.156 0.000 1.204 221 I CA 1.188 62.392 61.300 -0.159 0.000 1.444 221 I CB -0.322 37.631 38.000 -0.078 0.000 1.094 221 I HN 0.390 nan 8.210 nan 0.000 0.451 222 K N 1.376 121.630 120.400 -0.243 0.000 2.065 222 K HA -0.038 4.283 4.320 0.002 0.000 0.211 222 K C 2.114 178.724 176.600 0.016 0.000 1.025 222 K CA 0.830 57.014 56.287 -0.173 0.000 0.948 222 K CB -0.356 31.948 32.500 -0.327 0.000 0.798 222 K HN 0.026 nan 8.250 nan 0.000 0.450 223 F N 1.388 121.337 119.950 -0.001 0.000 2.106 223 F HA -0.345 4.183 4.527 0.002 0.000 0.299 223 F C 2.279 178.060 175.800 -0.031 0.000 1.082 223 F CA 0.908 58.918 58.000 0.016 0.000 1.244 223 F CB -0.330 38.695 39.000 0.041 0.000 0.997 223 F HN 0.145 nan 8.300 nan 0.000 0.486 224 I N -0.563 120.054 120.570 0.078 0.000 2.130 224 I HA -0.226 3.945 4.170 0.002 0.000 0.234 224 I C 2.423 178.557 176.117 0.028 0.000 1.067 224 I CA 1.606 62.895 61.300 -0.019 0.000 1.339 224 I CB -0.731 37.107 38.000 -0.269 0.000 1.073 224 I HN 0.060 nan 8.210 nan 0.000 0.405 225 T N -0.231 114.332 114.554 0.016 0.000 2.668 225 T HA -0.025 4.326 4.350 0.002 0.000 0.262 225 T C 1.341 176.071 174.700 0.051 0.000 1.045 225 T CA 1.787 63.921 62.100 0.056 0.000 1.152 225 T CB -0.348 68.554 68.868 0.057 0.000 0.864 225 T HN 0.703 nan 8.240 nan 0.000 0.419 226 G N 1.431 110.256 108.800 0.042 0.000 2.154 226 G HA2 -0.176 3.785 3.960 0.002 0.000 0.186 226 G HA3 -0.176 3.785 3.960 0.002 0.000 0.186 226 G C -0.036 174.876 174.900 0.021 0.000 1.000 226 G CA -0.238 44.892 45.100 0.051 0.000 0.664 226 G HN 0.517 nan 8.290 nan 0.000 0.513 227 N N 0.802 119.501 118.700 -0.001 0.000 2.514 227 N HA 0.201 4.942 4.740 0.002 0.000 0.277 227 N C -0.570 174.906 175.510 -0.058 0.000 1.126 227 N CA -0.315 52.723 53.050 -0.021 0.000 0.978 227 N CB 0.358 38.835 38.487 -0.016 0.000 1.106 227 N HN 0.092 nan 8.380 nan 0.000 0.461 228 N N 4.477 123.141 118.700 -0.059 0.000 2.868 228 N HA 0.101 4.842 4.740 0.002 0.000 0.252 228 N C 0.155 175.600 175.510 -0.109 0.000 1.130 228 N CA -0.337 52.660 53.050 -0.088 0.000 1.026 228 N CB 0.203 38.653 38.487 -0.062 0.000 1.335 228 N HN 0.518 nan 8.380 nan 0.000 0.516 229 I N -0.482 120.004 120.570 -0.140 0.000 2.779 229 I HA 0.330 4.501 4.170 0.002 0.000 0.285 229 I C 0.010 176.034 176.117 -0.154 0.000 1.134 229 I CA -0.046 61.171 61.300 -0.139 0.000 1.398 229 I CB 0.356 38.265 38.000 -0.152 0.000 1.404 229 I HN 0.039 nan 8.210 nan 0.000 0.587 230 I N 5.630 126.116 120.570 -0.140 0.000 2.418 230 I HA 0.354 4.525 4.170 0.002 0.000 0.287 230 I C -0.215 175.828 176.117 -0.123 0.000 1.008 230 I CA -0.874 60.340 61.300 -0.142 0.000 1.104 230 I CB 1.508 39.400 38.000 -0.181 0.000 1.264 230 I HN 0.571 nan 8.210 nan 0.000 0.438 231 L N 5.171 126.342 121.223 -0.087 0.000 2.268 231 L HA 0.327 4.668 4.340 0.002 0.000 0.289 231 L C 0.240 177.114 176.870 0.007 0.000 1.064 231 L CA 0.134 54.940 54.840 -0.056 0.000 0.824 231 L CB 0.855 42.893 42.059 -0.036 0.000 1.202 231 L HN 0.642 nan 8.230 nan 0.000 0.433 232 S N 4.778 120.450 115.700 -0.047 0.000 2.537 232 S HA 0.440 4.911 4.470 0.002 0.000 0.301 232 S C -0.651 173.924 174.600 -0.041 0.000 1.092 232 S CA -0.727 57.470 58.200 -0.005 0.000 1.048 232 S CB 1.384 64.531 63.200 -0.089 0.000 1.053 232 S HN 0.608 nan 8.310 nan 0.000 0.501 233 K N 4.816 125.268 120.400 0.086 0.000 2.394 233 K HA 0.448 4.769 4.320 0.002 0.000 0.260 233 K C -1.064 175.602 176.600 0.110 0.000 0.967 233 K CA -0.517 55.812 56.287 0.069 0.000 0.855 233 K CB 0.581 33.268 32.500 0.312 0.000 1.101 233 K HN 0.640 nan 8.250 nan 0.000 0.433 234 I N 8.074 128.641 120.570 -0.005 0.000 2.379 234 I HA 0.097 4.269 4.170 0.002 0.000 0.290 234 I C -1.142 175.035 176.117 0.100 0.000 1.063 234 I CA -1.985 59.390 61.300 0.125 0.000 1.351 234 I CB 1.237 39.266 38.000 0.048 0.000 1.410 234 I HN 0.599 nan 8.210 nan 0.000 0.505 235 P HA -0.226 nan 4.420 nan 0.000 0.214 235 P C 1.174 178.533 177.300 0.098 0.000 1.163 235 P CA 1.760 64.901 63.100 0.068 0.000 0.883 235 P CB -0.172 31.521 31.700 -0.012 0.000 0.788 236 Y N -1.332 119.013 120.300 0.076 0.000 2.542 236 Y HA 0.362 4.913 4.550 0.002 0.000 0.326 236 Y C 0.360 176.323 175.900 0.106 0.000 1.218 236 Y CA -0.535 57.609 58.100 0.073 0.000 1.277 236 Y CB -0.685 37.814 38.460 0.065 0.000 1.064 236 Y HN -0.216 nan 8.280 nan 0.000 0.499 237 L N 2.303 123.504 121.223 -0.037 0.000 2.376 237 L HA 0.387 4.728 4.340 0.002 0.000 0.275 237 L C -0.367 176.514 176.870 0.018 0.000 0.987 237 L CA -1.057 53.784 54.840 0.002 0.000 0.828 237 L CB 1.684 43.830 42.059 0.146 0.000 1.249 237 L HN 0.200 nan 8.230 nan 0.000 0.409 238 R N 4.921 125.364 120.500 -0.095 0.000 2.457 238 R HA 0.081 4.422 4.340 0.002 0.000 0.335 238 R C -0.051 176.178 176.300 -0.119 0.000 1.003 238 R CA 0.513 56.545 56.100 -0.112 0.000 1.003 238 R CB -0.549 29.660 30.300 -0.151 0.000 0.950 238 R HN 0.603 nan 8.270 nan 0.000 0.428 239 N N 3.163 121.861 118.700 -0.004 0.000 2.648 239 N HA -0.294 4.447 4.740 0.002 0.000 0.265 239 N C -1.696 173.962 175.510 0.248 0.000 1.100 239 N CA 0.887 53.971 53.050 0.057 0.000 0.715 239 N CB -1.278 37.213 38.487 0.007 0.000 0.881 239 N HN 0.550 nan 8.380 nan 0.000 0.548 240 Y N 0.763 121.135 120.300 0.121 0.000 2.406 240 Y HA 0.687 5.238 4.550 0.002 0.000 0.340 240 Y C -0.854 175.133 175.900 0.146 0.000 0.975 240 Y CA -1.040 57.207 58.100 0.245 0.000 1.056 240 Y CB 1.309 39.984 38.460 0.358 0.000 1.210 240 Y HN 0.213 nan 8.280 nan 0.000 0.448 241 M N 6.905 126.444 119.600 -0.103 0.000 2.386 241 M HA 0.585 5.066 4.480 0.002 0.000 0.293 241 M C -1.821 174.283 176.300 -0.326 0.000 1.120 241 M CA -1.067 54.087 55.300 -0.244 0.000 0.909 241 M CB 2.453 35.045 32.600 -0.012 0.000 1.661 241 M HN 0.507 nan 8.290 nan 0.000 0.452 242 V N 4.819 124.500 119.914 -0.389 0.000 2.925 242 V HA 0.674 4.795 4.120 0.002 0.000 0.311 242 V C -1.307 174.670 176.094 -0.195 0.000 1.104 242 V CA -0.628 61.501 62.300 -0.284 0.000 0.954 242 V CB 2.518 34.086 31.823 -0.424 0.000 1.022 242 V HN 0.801 nan 8.190 nan 0.000 0.427 243 I N 4.880 125.368 120.570 -0.136 0.000 2.498 243 I HA 0.624 4.795 4.170 0.002 0.000 0.301 243 I C -0.056 176.008 176.117 -0.089 0.000 0.984 243 I CA -0.685 60.546 61.300 -0.116 0.000 1.204 243 I CB 1.537 39.469 38.000 -0.113 0.000 1.362 243 I HN 0.505 nan 8.210 nan 0.000 0.471 244 K N 2.136 122.483 120.400 -0.089 0.000 2.466 244 K HA 0.421 4.742 4.320 0.002 0.000 0.260 244 K C -1.508 175.055 176.600 -0.061 0.000 1.011 244 K CA -0.963 55.291 56.287 -0.055 0.000 0.871 244 K CB 1.890 34.346 32.500 -0.074 0.000 1.404 244 K HN 0.709 nan 8.250 nan 0.000 0.450 245 D N -0.551 119.825 120.400 -0.040 0.000 2.432 245 D HA 0.073 4.715 4.640 0.002 0.000 0.258 245 D C 0.557 176.823 176.300 -0.057 0.000 1.146 245 D CA -0.413 53.560 54.000 -0.044 0.000 1.015 245 D CB 0.522 41.309 40.800 -0.022 0.000 1.107 245 D HN 0.528 nan 8.370 nan 0.000 0.529 246 E N -0.271 119.897 120.200 -0.053 0.000 2.114 246 E HA -0.266 4.085 4.350 0.002 0.000 0.199 246 E C 0.680 177.248 176.600 -0.053 0.000 1.008 246 E CA 1.385 57.752 56.400 -0.055 0.000 0.810 246 E CB -0.515 29.161 29.700 -0.040 0.000 0.739 246 E HN 0.500 nan 8.360 nan 0.000 0.456 247 N N 0.995 119.671 118.700 -0.039 0.000 2.362 247 N HA -0.051 4.690 4.740 0.002 0.000 0.211 247 N C -0.398 175.090 175.510 -0.037 0.000 1.170 247 N CA -0.146 52.883 53.050 -0.035 0.000 0.828 247 N CB 0.321 38.795 38.487 -0.023 0.000 1.034 247 N HN 0.057 nan 8.380 nan 0.000 0.475 248 D N 0.819 121.188 120.400 -0.051 0.000 2.981 248 D HA -0.150 4.491 4.640 0.002 0.000 0.223 248 D C -0.987 175.299 176.300 -0.024 0.000 1.151 248 D CA 0.695 54.663 54.000 -0.054 0.000 0.827 248 D CB -1.164 39.601 40.800 -0.057 0.000 1.101 248 D HN 0.361 nan 8.370 nan 0.000 0.426 249 N N 0.640 119.335 118.700 -0.009 0.000 2.421 249 N HA 0.074 4.816 4.740 0.002 0.000 0.285 249 N C -0.032 175.520 175.510 0.070 0.000 1.027 249 N CA -0.298 52.766 53.050 0.024 0.000 0.918 249 N CB 0.917 39.411 38.487 0.011 0.000 1.152 249 N HN 0.350 nan 8.380 nan 0.000 0.485 250 H N 2.713 121.766 119.070 -0.028 0.000 3.107 250 H HA 0.023 4.581 4.556 0.002 0.000 0.301 250 H C 0.651 175.966 175.328 -0.022 0.000 0.981 250 H CA -0.105 55.929 56.048 -0.023 0.000 1.443 250 H CB 0.642 30.399 29.762 -0.007 0.000 1.479 250 H HN 0.549 nan 8.280 nan 0.000 0.564 251 I N 4.567 125.331 120.570 0.323 0.000 2.834 251 I HA 0.068 4.240 4.170 0.002 0.000 0.239 251 I C -0.004 176.258 176.117 0.242 0.000 1.073 251 I CA 0.137 61.536 61.300 0.164 0.000 1.459 251 I CB 0.362 38.406 38.000 0.073 0.000 1.288 251 I HN 0.453 nan 8.210 nan 0.000 0.455 252 I N 0.510 121.242 120.570 0.271 0.000 2.752 252 I HA 0.263 4.435 4.170 0.002 0.000 0.295 252 I C -1.759 174.452 176.117 0.157 0.000 1.219 252 I CA -0.700 60.752 61.300 0.254 0.000 1.030 252 I CB 1.652 39.734 38.000 0.136 0.000 1.259 252 I HN 0.262 nan 8.210 nan 0.000 0.423 253 D N 4.155 124.668 120.400 0.188 0.000 2.650 253 D HA 0.849 5.490 4.640 0.002 0.000 0.255 253 D C -1.021 175.386 176.300 0.178 0.000 1.135 253 D CA -0.693 53.380 54.000 0.122 0.000 1.099 253 D CB 1.573 42.474 40.800 0.168 0.000 1.273 253 D HN 0.450 nan 8.370 nan 0.000 0.628 254 S N -1.677 114.170 115.700 0.245 0.000 2.580 254 S HA 0.447 4.918 4.470 0.002 0.000 0.281 254 S C -2.078 172.730 174.600 0.346 0.000 1.129 254 S CA -0.878 57.450 58.200 0.214 0.000 0.862 254 S CB 0.191 63.546 63.200 0.259 0.000 1.090 254 S HN 0.413 nan 8.310 nan 0.000 0.451 255 F N 2.515 122.588 119.950 0.205 0.000 2.480 255 F HA 0.478 5.006 4.527 0.002 0.000 0.329 255 F C 0.576 176.436 175.800 0.100 0.000 1.091 255 F CA -0.955 57.130 58.000 0.142 0.000 0.972 255 F CB 1.969 41.004 39.000 0.059 0.000 1.150 255 F HN 0.645 nan 8.300 nan 0.000 0.467 256 N N 3.609 122.468 118.700 0.265 0.000 2.417 256 N HA 0.693 5.434 4.740 0.002 0.000 0.300 256 N C -1.470 174.078 175.510 0.062 0.000 1.102 256 N CA -0.645 52.485 53.050 0.134 0.000 0.886 256 N CB 1.800 40.346 38.487 0.098 0.000 1.203 256 N HN 0.558 nan 8.380 nan 0.000 0.496 257 I N -1.283 119.312 120.570 0.041 0.000 2.802 257 I HA 0.507 4.678 4.170 0.002 0.000 0.298 257 I C -0.505 175.611 176.117 -0.002 0.000 1.176 257 I CA -1.098 60.209 61.300 0.012 0.000 1.025 257 I CB 2.075 40.084 38.000 0.015 0.000 1.243 257 I HN 0.407 nan 8.210 nan 0.000 0.424 258 R N 2.145 122.634 120.500 -0.018 0.000 2.861 258 R HA 0.022 4.363 4.340 0.002 0.000 0.268 258 R C 0.851 177.135 176.300 -0.027 0.000 1.027 258 R CA -0.161 55.921 56.100 -0.029 0.000 1.163 258 R CB 0.308 30.580 30.300 -0.047 0.000 1.060 258 R HN 0.700 nan 8.270 nan 0.000 0.483 259 Q N 1.366 121.148 119.800 -0.031 0.000 2.084 259 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 259 Q C 0.925 176.900 176.000 -0.041 0.000 0.978 259 Q CA 1.808 57.590 55.803 -0.033 0.000 0.844 259 Q CB -0.190 28.529 28.738 -0.032 0.000 0.898 259 Q HN 0.564 nan 8.270 nan 0.000 0.426 260 D N -0.819 119.553 120.400 -0.046 0.000 2.321 260 D HA -0.226 4.416 4.640 0.002 0.000 0.194 260 D C 1.617 177.890 176.300 -0.044 0.000 1.013 260 D CA 2.593 56.560 54.000 -0.054 0.000 0.863 260 D CB -0.302 40.454 40.800 -0.075 0.000 1.011 260 D HN 0.350 nan 8.370 nan 0.000 0.457 261 T N 1.080 115.612 114.554 -0.037 0.000 2.699 261 T HA -0.242 4.109 4.350 0.002 0.000 0.268 261 T C 1.811 176.506 174.700 -0.007 0.000 1.036 261 T CA 1.714 63.819 62.100 0.009 0.000 1.147 261 T CB -0.325 68.559 68.868 0.027 0.000 0.862 261 T HN 0.087 nan 8.240 nan 0.000 0.446 262 M N 1.701 121.284 119.600 -0.029 0.000 2.419 262 M HA -0.099 4.382 4.480 0.002 0.000 0.260 262 M C 1.356 177.607 176.300 -0.081 0.000 1.073 262 M CA 1.199 56.468 55.300 -0.051 0.000 1.056 262 M CB -0.638 31.933 32.600 -0.048 0.000 1.394 262 M HN 0.102 nan 8.290 nan 0.000 0.444 263 N N -0.473 118.185 118.700 -0.070 0.000 2.240 263 N HA 0.003 4.745 4.740 0.002 0.000 0.187 263 N C 1.676 177.134 175.510 -0.088 0.000 1.042 263 N CA 1.837 54.836 53.050 -0.085 0.000 0.861 263 N CB -0.926 37.520 38.487 -0.068 0.000 1.026 263 N HN 0.431 nan 8.380 nan 0.000 0.441 264 V N 0.264 120.148 119.914 -0.050 0.000 2.944 264 V HA -0.037 4.084 4.120 0.002 0.000 0.265 264 V C 0.912 176.910 176.094 -0.160 0.000 1.125 264 V CA 0.634 62.900 62.300 -0.058 0.000 1.145 264 V CB -1.291 30.578 31.823 0.077 0.000 0.725 264 V HN -0.078 nan 8.190 nan 0.000 0.510 265 V N 4.359 124.172 119.914 -0.169 0.000 2.421 265 V HA 0.202 4.323 4.120 0.002 0.000 0.271 265 V C -1.620 174.298 176.094 -0.294 0.000 1.031 265 V CA -1.363 60.760 62.300 -0.296 0.000 1.032 265 V CB 0.101 31.800 31.823 -0.207 0.000 1.009 265 V HN 0.457 nan 8.190 nan 0.000 0.477 266 P HA 0.088 nan 4.420 nan 0.000 0.260 266 P C -0.558 176.666 177.300 -0.127 0.000 1.185 266 P CA 0.128 63.073 63.100 -0.258 0.000 0.763 266 P CB 0.367 31.868 31.700 -0.332 0.000 0.776 267 K N 3.230 123.621 120.400 -0.014 0.000 2.295 267 K HA 0.735 5.056 4.320 0.002 0.000 0.239 267 K C -0.751 175.988 176.600 0.232 0.000 0.991 267 K CA -1.173 55.187 56.287 0.122 0.000 0.845 267 K CB 1.649 34.226 32.500 0.128 0.000 1.197 267 K HN 0.152 nan 8.250 nan 0.000 0.441 268 I N 1.889 122.633 120.570 0.290 0.000 2.533 268 I HA 0.320 4.491 4.170 0.002 0.000 0.290 268 I C -1.216 175.028 176.117 0.212 0.000 1.056 268 I CA -0.858 60.584 61.300 0.237 0.000 1.057 268 I CB 1.566 39.651 38.000 0.143 0.000 1.240 268 I HN 0.673 nan 8.210 nan 0.000 0.423 269 F N 6.466 126.368 119.950 -0.081 0.000 2.404 269 F HA 0.574 5.103 4.527 0.002 0.000 0.345 269 F C 0.173 175.864 175.800 -0.183 0.000 1.110 269 F CA 0.017 57.800 58.000 -0.360 0.000 1.130 269 F CB 0.850 39.554 39.000 -0.493 0.000 1.129 269 F HN 0.333 nan 8.300 nan 0.000 0.500 270 I N 1.415 121.537 120.570 -0.745 0.000 3.621 270 I HA 0.133 4.304 4.170 0.002 0.000 0.208 270 I C -0.137 175.606 176.117 -0.623 0.000 0.501 270 I CA -0.751 60.257 61.300 -0.486 0.000 3.078 270 I CB 0.206 38.035 38.000 -0.284 0.000 1.484 270 I HN 0.156 nan 8.210 nan 0.000 0.533 271 D N 3.094 123.247 120.400 -0.412 0.000 2.736 271 D HA 0.053 4.694 4.640 0.002 0.000 0.228 271 D C -0.126 175.952 176.300 -0.371 0.000 1.077 271 D CA 0.452 54.273 54.000 -0.299 0.000 1.096 271 D CB -0.960 39.745 40.800 -0.159 0.000 1.138 271 D HN 0.309 nan 8.370 nan 0.000 0.461 272 N N -0.214 118.075 118.700 -0.686 0.000 2.815 272 N HA -0.213 4.528 4.740 0.002 0.000 0.247 272 N C 0.129 175.351 175.510 -0.480 0.000 1.030 272 N CA 0.797 53.528 53.050 -0.532 0.000 0.881 272 N CB -1.451 37.001 38.487 -0.058 0.000 1.134 272 N HN 0.562 nan 8.380 nan 0.000 0.582 273 I N -3.206 116.971 120.570 -0.655 0.000 2.509 273 I HA 0.481 4.653 4.170 0.002 0.000 0.293 273 I C -0.457 175.506 176.117 -0.256 0.000 1.020 273 I CA -1.106 60.056 61.300 -0.230 0.000 1.088 273 I CB 1.175 39.148 38.000 -0.045 0.000 1.267 273 I HN -0.193 nan 8.210 nan 0.000 0.430 274 Y N 6.414 126.769 120.300 0.093 0.000 2.359 274 Y HA 0.531 5.083 4.550 0.002 0.000 0.334 274 Y C 0.471 176.425 175.900 0.091 0.000 1.058 274 Y CA -0.345 57.843 58.100 0.146 0.000 1.244 274 Y CB 1.200 39.779 38.460 0.197 0.000 1.187 274 Y HN 0.533 nan 8.280 nan 0.000 0.510 275 I N -0.202 120.495 120.570 0.212 0.000 2.530 275 I HA 0.522 4.693 4.170 0.002 0.000 0.297 275 I C -0.724 175.490 176.117 0.162 0.000 1.011 275 I CA -1.336 60.064 61.300 0.166 0.000 1.107 275 I CB 1.625 39.676 38.000 0.086 0.000 1.285 275 I HN 0.160 nan 8.210 nan 0.000 0.436 276 V N 5.369 125.385 119.914 0.172 0.000 2.450 276 V HA -0.120 4.001 4.120 0.002 0.000 0.264 276 V C 0.811 176.976 176.094 0.119 0.000 0.996 276 V CA 0.631 63.014 62.300 0.139 0.000 1.138 276 V CB -0.972 30.960 31.823 0.182 0.000 1.051 276 V HN 0.947 nan 8.190 nan 0.000 0.470 277 D N 8.180 128.629 120.400 0.082 0.000 4.262 277 D HA -0.138 4.503 4.640 0.002 0.000 0.186 277 D C -1.410 174.886 176.300 -0.007 0.000 1.090 277 D CA -0.477 53.549 54.000 0.043 0.000 0.711 277 D CB 1.067 41.922 40.800 0.091 0.000 1.194 277 D HN 0.297 nan 8.370 nan 0.000 0.627 278 P HA -0.113 nan 4.420 nan 0.000 0.222 278 P C 1.138 178.371 177.300 -0.112 0.000 1.142 278 P CA 1.092 63.991 63.100 -0.334 0.000 0.788 278 P CB 0.190 31.351 31.700 -0.898 0.000 0.767 279 T N -1.516 113.053 114.554 0.025 0.000 2.812 279 T HA -0.103 4.249 4.350 0.002 0.000 0.264 279 T C 1.389 176.217 174.700 0.213 0.000 1.042 279 T CA 0.836 63.077 62.100 0.235 0.000 1.140 279 T CB -0.892 68.211 68.868 0.391 0.000 0.870 279 T HN 0.038 nan 8.240 nan 0.000 0.445 280 F N 2.035 122.013 119.950 0.046 0.000 2.084 280 F HA -0.059 4.469 4.527 0.002 0.000 0.296 280 F C 2.590 178.413 175.800 0.039 0.000 1.111 280 F CA 1.248 59.255 58.000 0.011 0.000 1.224 280 F CB -0.507 38.468 39.000 -0.041 0.000 0.991 280 F HN 0.079 nan 8.300 nan 0.000 0.471 281 Q N -0.320 119.560 119.800 0.132 0.000 2.133 281 Q HA -0.263 4.078 4.340 0.002 0.000 0.208 281 Q C 2.162 178.182 176.000 0.035 0.000 0.991 281 Q CA 1.977 57.828 55.803 0.079 0.000 0.867 281 Q CB -0.666 28.155 28.738 0.139 0.000 0.911 281 Q HN 0.442 nan 8.270 nan 0.000 0.417 282 L N 0.510 121.772 121.223 0.064 0.000 2.093 282 L HA -0.115 4.226 4.340 0.002 0.000 0.208 282 L C 2.044 178.955 176.870 0.069 0.000 1.085 282 L CA 1.288 56.190 54.840 0.104 0.000 0.755 282 L CB -0.648 41.502 42.059 0.153 0.000 0.904 282 L HN 0.185 nan 8.230 nan 0.000 0.435 283 L N 0.228 121.450 121.223 -0.001 0.000 2.046 283 L HA -0.200 4.141 4.340 0.002 0.000 0.208 283 L C 2.131 178.957 176.870 -0.073 0.000 1.077 283 L CA 1.938 56.758 54.840 -0.033 0.000 0.747 283 L CB -0.974 41.025 42.059 -0.102 0.000 0.896 283 L HN 0.481 nan 8.230 nan 0.000 0.432 284 N N -1.268 117.319 118.700 -0.189 0.000 2.550 284 N HA -0.182 4.560 4.740 0.002 0.000 0.186 284 N C 1.641 177.139 175.510 -0.021 0.000 1.110 284 N CA 0.821 53.779 53.050 -0.152 0.000 0.912 284 N CB -0.137 38.195 38.487 -0.259 0.000 0.968 284 N HN 0.464 nan 8.380 nan 0.000 0.448 285 M N -0.963 118.661 119.600 0.040 0.000 2.476 285 M HA 0.134 4.615 4.480 0.002 0.000 0.262 285 M C 0.626 177.020 176.300 0.157 0.000 1.111 285 M CA 0.605 55.952 55.300 0.078 0.000 1.127 285 M CB 0.247 32.955 32.600 0.179 0.000 1.376 285 M HN 0.064 nan 8.290 nan 0.000 0.465 286 I N 0.226 120.905 120.570 0.181 0.000 2.406 286 I HA -0.176 3.996 4.170 0.002 0.000 0.249 286 I C 2.136 178.378 176.117 0.208 0.000 1.122 286 I CA 1.315 62.756 61.300 0.236 0.000 1.431 286 I CB -0.690 37.409 38.000 0.165 0.000 1.087 286 I HN 0.220 nan 8.210 nan 0.000 0.424 287 K N 0.557 121.050 120.400 0.156 0.000 2.442 287 K HA -0.129 4.192 4.320 0.002 0.000 0.198 287 K C 2.037 178.679 176.600 0.069 0.000 1.042 287 K CA 0.825 57.223 56.287 0.184 0.000 0.958 287 K CB 0.013 32.615 32.500 0.170 0.000 0.766 287 K HN 0.305 nan 8.250 nan 0.000 0.474 288 M N -0.303 119.294 119.600 -0.005 0.000 2.115 288 M HA -0.050 4.431 4.480 0.002 0.000 0.261 288 M C 1.089 177.261 176.300 -0.214 0.000 1.079 288 M CA 1.482 56.676 55.300 -0.176 0.000 1.143 288 M CB -0.057 32.330 32.600 -0.355 0.000 1.332 288 M HN 0.071 nan 8.290 nan 0.000 0.421 289 F N 0.129 120.059 119.950 -0.033 0.000 2.529 289 F HA -0.138 4.390 4.527 0.002 0.000 0.297 289 F C 2.657 178.471 175.800 0.023 0.000 1.114 289 F CA 0.989 58.963 58.000 -0.044 0.000 1.467 289 F CB -0.525 38.437 39.000 -0.063 0.000 1.096 289 F HN 0.266 nan 8.300 nan 0.000 0.586 290 S N -0.510 115.308 115.700 0.196 0.000 2.522 290 S HA -0.116 4.355 4.470 0.002 0.000 0.227 290 S C 1.028 175.712 174.600 0.140 0.000 0.986 290 S CA 0.026 58.362 58.200 0.226 0.000 0.929 290 S CB -0.260 63.179 63.200 0.399 0.000 0.769 290 S HN 0.290 nan 8.310 nan 0.000 0.529 291 Q N 1.781 121.605 119.800 0.041 0.000 2.377 291 Q HA 0.247 4.589 4.340 0.002 0.000 0.249 291 Q C 1.053 177.069 176.000 0.027 0.000 1.005 291 Q CA -0.263 55.533 55.803 -0.012 0.000 0.912 291 Q CB -0.155 28.539 28.738 -0.074 0.000 1.223 291 Q HN 0.191 nan 8.270 nan 0.000 0.459 292 I N 3.319 123.933 120.570 0.072 0.000 2.188 292 I HA -0.441 3.731 4.170 0.002 0.000 0.246 292 I C 0.517 176.682 176.117 0.080 0.000 1.033 292 I CA 1.929 63.307 61.300 0.129 0.000 1.307 292 I CB -0.358 37.835 38.000 0.321 0.000 1.005 292 I HN 0.775 nan 8.210 nan 0.000 0.421 293 D N 0.360 120.793 120.400 0.054 0.000 2.205 293 D HA -0.233 4.409 4.640 0.002 0.000 0.190 293 D C 2.223 178.545 176.300 0.036 0.000 1.002 293 D CA 1.355 55.381 54.000 0.044 0.000 0.848 293 D CB -0.445 40.374 40.800 0.031 0.000 0.975 293 D HN 0.219 nan 8.370 nan 0.000 0.449 294 R N 0.194 120.686 120.500 -0.013 0.000 2.153 294 R HA -0.162 4.179 4.340 0.002 0.000 0.252 294 R C 2.540 178.855 176.300 0.026 0.000 1.158 294 R CA 0.643 56.693 56.100 -0.083 0.000 0.975 294 R CB -1.130 28.969 30.300 -0.335 0.000 0.871 294 R HN 0.372 nan 8.270 nan 0.000 0.450 295 L N 0.721 122.001 121.223 0.096 0.000 1.994 295 L HA -0.186 4.155 4.340 0.002 0.000 0.208 295 L C 2.295 179.228 176.870 0.106 0.000 1.071 295 L CA 1.544 56.472 54.840 0.147 0.000 0.745 295 L CB -0.510 41.608 42.059 0.098 0.000 0.892 295 L HN 0.278 nan 8.230 nan 0.000 0.431 296 E N -0.177 120.071 120.200 0.079 0.000 2.204 296 E HA -0.214 4.137 4.350 0.002 0.000 0.195 296 E C 1.557 178.212 176.600 0.091 0.000 0.990 296 E CA 0.988 57.431 56.400 0.072 0.000 0.821 296 E CB -0.098 29.638 29.700 0.059 0.000 0.750 296 E HN 0.559 nan 8.360 nan 0.000 0.477 297 D N 0.883 121.349 120.400 0.111 0.000 2.103 297 D HA -0.110 4.531 4.640 0.002 0.000 0.199 297 D C 1.901 178.326 176.300 0.208 0.000 0.978 297 D CA 0.665 54.757 54.000 0.153 0.000 0.829 297 D CB -0.068 40.840 40.800 0.178 0.000 0.981 297 D HN 0.096 nan 8.370 nan 0.000 0.464 298 L N 0.865 122.225 121.223 0.228 0.000 2.551 298 L HA 0.003 4.344 4.340 0.002 0.000 0.228 298 L C 2.020 178.985 176.870 0.157 0.000 1.153 298 L CA 0.761 55.755 54.840 0.256 0.000 0.851 298 L CB -0.150 42.060 42.059 0.253 0.000 0.959 298 L HN -0.200 nan 8.230 nan 0.000 0.451 299 S N -0.170 115.602 115.700 0.120 0.000 2.338 299 S HA -0.091 4.381 4.470 0.002 0.000 0.218 299 S C 1.241 175.889 174.600 0.079 0.000 1.032 299 S CA 1.155 59.404 58.200 0.082 0.000 0.999 299 S CB -0.108 63.130 63.200 0.064 0.000 0.905 299 S HN 0.447 nan 8.310 nan 0.000 0.439 300 K N 1.638 122.089 120.400 0.084 0.000 3.100 300 K HA 0.195 4.517 4.320 0.002 0.000 0.256 300 K C -0.598 176.052 176.600 0.083 0.000 1.146 300 K CA 0.176 56.506 56.287 0.072 0.000 1.233 300 K CB 0.035 32.573 32.500 0.063 0.000 1.226 300 K HN 0.120 nan 8.250 nan 0.000 0.442 301 D N -0.381 120.079 120.400 0.100 0.000 4.121 301 D HA -0.015 4.626 4.640 0.002 0.000 0.138 301 D C -2.456 173.932 176.300 0.146 0.000 0.964 301 D CA -0.322 53.742 54.000 0.107 0.000 1.439 301 D CB 0.295 41.158 40.800 0.105 0.000 1.159 301 D HN -0.081 nan 8.370 nan 0.000 0.772 302 P HA -0.139 nan 4.420 nan 0.000 0.223 302 P C 1.159 178.542 177.300 0.139 0.000 1.140 302 P CA 1.055 64.229 63.100 0.124 0.000 0.783 302 P CB 0.362 32.106 31.700 0.074 0.000 0.759 303 E N -1.069 119.203 120.200 0.121 0.000 2.447 303 E HA -0.028 4.324 4.350 0.002 0.000 0.195 303 E C 1.755 178.420 176.600 0.109 0.000 1.028 303 E CA 0.231 56.692 56.400 0.102 0.000 0.876 303 E CB -0.202 29.536 29.700 0.062 0.000 0.885 303 E HN 0.343 nan 8.360 nan 0.000 0.500 304 K N 0.358 120.835 120.400 0.130 0.000 2.044 304 K HA -0.159 4.162 4.320 0.002 0.000 0.210 304 K C 1.403 177.957 176.600 -0.077 0.000 1.049 304 K CA 1.395 57.696 56.287 0.022 0.000 0.927 304 K CB -0.139 32.379 32.500 0.031 0.000 0.713 304 K HN 0.014 nan 8.250 nan 0.000 0.443 305 F N 0.811 120.835 119.950 0.123 0.000 2.743 305 F HA 0.058 4.587 4.527 0.002 0.000 0.297 305 F C 1.928 177.795 175.800 0.113 0.000 1.131 305 F CA 0.400 58.491 58.000 0.151 0.000 1.426 305 F CB -0.424 38.743 39.000 0.278 0.000 1.116 305 F HN 0.195 nan 8.300 nan 0.000 0.583 306 N N 1.151 119.979 118.700 0.214 0.000 2.036 306 N HA -0.245 4.496 4.740 0.002 0.000 0.195 306 N C 2.042 177.614 175.510 0.102 0.000 1.037 306 N CA 1.831 54.962 53.050 0.135 0.000 0.855 306 N CB -0.322 38.218 38.487 0.090 0.000 1.033 306 N HN 0.190 nan 8.380 nan 0.000 0.423 307 A N 0.791 123.651 122.820 0.068 0.000 1.851 307 A HA -0.176 4.145 4.320 0.002 0.000 0.216 307 A C 2.225 179.844 177.584 0.059 0.000 1.195 307 A CA 1.556 53.619 52.037 0.045 0.000 0.622 307 A CB -0.524 18.484 19.000 0.013 0.000 0.831 307 A HN 0.275 nan 8.150 nan 0.000 0.444 308 R N -1.103 119.429 120.500 0.054 0.000 2.057 308 R HA -0.021 4.320 4.340 0.002 0.000 0.229 308 R C 2.267 178.657 176.300 0.149 0.000 1.136 308 R CA 1.544 57.692 56.100 0.080 0.000 0.952 308 R CB -1.124 29.197 30.300 0.034 0.000 0.848 308 R HN 0.697 nan 8.270 nan 0.000 0.430 309 M N 0.669 120.402 119.600 0.222 0.000 2.149 309 M HA -0.116 4.366 4.480 0.002 0.000 0.261 309 M C 2.051 178.447 176.300 0.159 0.000 1.064 309 M CA 1.963 57.405 55.300 0.237 0.000 1.102 309 M CB -0.077 32.697 32.600 0.291 0.000 1.369 309 M HN 0.194 nan 8.290 nan 0.000 0.408 310 A N -0.920 121.971 122.820 0.118 0.000 1.898 310 A HA -0.097 4.224 4.320 0.002 0.000 0.214 310 A C 1.990 179.619 177.584 0.075 0.000 1.183 310 A CA 1.896 53.976 52.037 0.071 0.000 0.622 310 A CB -1.173 17.854 19.000 0.046 0.000 0.824 310 A HN 0.508 nan 8.150 nan 0.000 0.444 311 T N 0.264 114.870 114.554 0.087 0.000 2.869 311 T HA -0.151 4.200 4.350 0.002 0.000 0.270 311 T C 1.723 176.504 174.700 0.135 0.000 1.082 311 T CA 1.762 63.918 62.100 0.094 0.000 1.123 311 T CB -0.324 68.594 68.868 0.083 0.000 0.856 311 T HN 0.458 nan 8.240 nan 0.000 0.499 312 M N -0.419 119.267 119.600 0.144 0.000 2.556 312 M HA 0.243 4.724 4.480 0.002 0.000 0.264 312 M C 1.962 178.395 176.300 0.221 0.000 1.163 312 M CA 0.746 56.156 55.300 0.183 0.000 1.186 312 M CB -0.217 32.480 32.600 0.161 0.000 1.321 312 M HN 0.151 nan 8.290 nan 0.000 0.485 313 L N 0.372 121.691 121.223 0.161 0.000 2.362 313 L HA -0.158 4.183 4.340 0.002 0.000 0.219 313 L C 2.274 179.143 176.870 -0.002 0.000 1.134 313 L CA 0.788 55.705 54.840 0.128 0.000 0.807 313 L CB -0.415 41.660 42.059 0.026 0.000 0.927 313 L HN 0.272 nan 8.230 nan 0.000 0.447 314 E N -0.663 119.565 120.200 0.046 0.000 2.230 314 E HA -0.198 4.154 4.350 0.002 0.000 0.192 314 E C 1.941 178.629 176.600 0.146 0.000 0.987 314 E CA 0.877 57.297 56.400 0.034 0.000 0.841 314 E CB -0.105 29.619 29.700 0.039 0.000 0.783 314 E HN 0.470 nan 8.360 nan 0.000 0.481 315 Y N -0.588 119.772 120.300 0.100 0.000 2.206 315 Y HA -0.053 4.498 4.550 0.002 0.000 0.292 315 Y C 2.116 178.104 175.900 0.146 0.000 1.123 315 Y CA 1.551 59.720 58.100 0.116 0.000 1.142 315 Y CB -0.295 38.223 38.460 0.097 0.000 1.006 315 Y HN -0.009 nan 8.280 nan 0.000 0.518 316 V N 1.267 121.446 119.914 0.441 0.000 2.307 316 V HA -0.263 3.858 4.120 0.002 0.000 0.245 316 V C 2.582 178.879 176.094 0.339 0.000 1.045 316 V CA 2.364 64.911 62.300 0.412 0.000 1.024 316 V CB -0.612 31.480 31.823 0.449 0.000 0.651 316 V HN 0.517 nan 8.190 nan 0.000 0.449 317 R N -1.396 119.333 120.500 0.381 0.000 2.113 317 R HA -0.243 4.098 4.340 0.002 0.000 0.244 317 R C 2.303 178.769 176.300 0.278 0.000 1.142 317 R CA 2.598 58.939 56.100 0.401 0.000 0.953 317 R CB -0.629 29.731 30.300 0.100 0.000 0.860 317 R HN 0.682 nan 8.270 nan 0.000 0.438 318 Y N 1.223 121.528 120.300 0.008 0.000 2.277 318 Y HA -0.090 4.462 4.550 0.002 0.000 0.258 318 Y C 2.174 178.003 175.900 -0.118 0.000 1.056 318 Y CA 1.787 59.843 58.100 -0.073 0.000 1.057 318 Y CB -1.090 37.279 38.460 -0.151 0.000 1.018 318 Y HN 0.066 nan 8.280 nan 0.000 0.471 319 T N 0.950 115.247 114.554 -0.429 0.000 2.780 319 T HA -0.314 4.037 4.350 0.002 0.000 0.255 319 T C 0.657 175.027 174.700 -0.550 0.000 1.065 319 T CA 2.387 64.046 62.100 -0.735 0.000 1.155 319 T CB -0.603 67.778 68.868 -0.812 0.000 0.837 319 T HN 0.519 nan 8.240 nan 0.000 0.479 320 H N -0.414 118.661 119.070 0.009 0.000 2.624 320 H HA 0.401 4.958 4.556 0.002 0.000 0.233 320 H C 1.032 176.406 175.328 0.075 0.000 1.376 320 H CA -0.192 55.883 56.048 0.045 0.000 1.137 320 H CB -0.099 29.699 29.762 0.060 0.000 1.867 320 H HN 0.445 nan 8.280 nan 0.000 0.547 321 G N 2.426 111.333 108.800 0.178 0.000 2.046 321 G HA2 -0.253 3.708 3.960 0.002 0.000 0.245 321 G HA3 -0.253 3.708 3.960 0.002 0.000 0.245 321 G C 0.258 175.255 174.900 0.161 0.000 0.738 321 G CA 0.057 45.259 45.100 0.171 0.000 1.089 321 G HN 0.342 nan 8.290 nan 0.000 0.355 322 I N 1.686 122.395 120.570 0.231 0.000 2.352 322 I HA 0.145 4.316 4.170 0.002 0.000 0.290 322 I C 0.925 177.125 176.117 0.139 0.000 1.036 322 I CA -0.860 60.524 61.300 0.140 0.000 1.336 322 I CB 1.283 39.376 38.000 0.155 0.000 1.407 322 I HN 0.097 nan 8.210 nan 0.000 0.497 323 V N 8.530 128.430 119.914 -0.024 0.000 2.439 323 V HA 0.130 4.251 4.120 0.002 0.000 0.271 323 V C -0.579 175.433 176.094 -0.135 0.000 1.040 323 V CA 0.098 62.402 62.300 0.006 0.000 1.002 323 V CB -0.129 31.683 31.823 -0.019 0.000 1.000 323 V HN 0.405 nan 8.190 nan 0.000 0.477 324 F N 7.035 127.003 119.950 0.030 0.000 2.303 324 F HA 0.513 5.041 4.527 0.002 0.000 0.368 324 F C 0.260 176.072 175.800 0.020 0.000 1.105 324 F CA -0.906 57.112 58.000 0.029 0.000 1.153 324 F CB 0.892 39.913 39.000 0.034 0.000 1.362 324 F HN 0.667 nan 8.300 nan 0.000 0.511 325 D N 1.121 121.565 120.400 0.074 0.000 2.970 325 D HA 0.180 4.821 4.640 0.002 0.000 0.230 325 D C 0.941 177.259 176.300 0.030 0.000 1.276 325 D CA -0.706 53.330 54.000 0.059 0.000 0.910 325 D CB 1.523 42.345 40.800 0.036 0.000 1.590 325 D HN 0.532 nan 8.370 nan 0.000 0.551 326 G N 2.194 111.018 108.800 0.040 0.000 2.657 326 G HA2 -0.322 3.639 3.960 0.002 0.000 0.224 326 G HA3 -0.322 3.639 3.960 0.002 0.000 0.224 326 G C 0.803 175.707 174.900 0.007 0.000 1.086 326 G CA 0.745 45.860 45.100 0.025 0.000 0.730 326 G HN 0.520 nan 8.290 nan 0.000 0.602 327 K N 0.071 120.473 120.400 0.004 0.000 2.273 327 K HA 0.386 4.708 4.320 0.002 0.000 0.287 327 K C -0.632 175.959 176.600 -0.016 0.000 1.089 327 K CA -0.558 55.725 56.287 -0.006 0.000 0.909 327 K CB 0.307 32.805 32.500 -0.004 0.000 1.123 327 K HN 0.001 nan 8.250 nan 0.000 0.473 328 R N 3.064 123.553 120.500 -0.018 0.000 2.754 328 R HA 0.052 4.393 4.340 0.002 0.000 0.244 328 R C -1.149 175.143 176.300 -0.013 0.000 1.173 328 R CA -0.345 55.741 56.100 -0.023 0.000 0.840 328 R CB -0.670 29.605 30.300 -0.042 0.000 1.440 328 R HN 0.942 nan 8.270 nan 0.000 0.338 329 N N 0.395 119.090 118.700 -0.008 0.000 2.318 329 N HA 0.210 4.951 4.740 0.002 0.000 0.283 329 N C 0.246 175.770 175.510 0.023 0.000 1.306 329 N CA -0.128 52.922 53.050 -0.001 0.000 0.941 329 N CB -0.033 38.448 38.487 -0.009 0.000 1.059 329 N HN 0.347 nan 8.380 nan 0.000 0.496 330 N N -3.091 115.624 118.700 0.025 0.000 2.653 330 N HA -0.227 4.514 4.740 0.002 0.000 0.248 330 N C 0.078 175.686 175.510 0.164 0.000 1.154 330 N CA 1.102 54.191 53.050 0.066 0.000 0.780 330 N CB -0.462 38.036 38.487 0.018 0.000 1.155 330 N HN 0.556 nan 8.380 nan 0.000 0.570 331 M N 0.203 119.856 119.600 0.087 0.000 2.351 331 M HA 0.265 4.747 4.480 0.002 0.000 0.250 331 M C -1.734 174.557 176.300 -0.014 0.000 1.145 331 M CA 0.542 55.863 55.300 0.035 0.000 1.192 331 M CB -0.935 31.662 32.600 -0.004 0.000 1.267 331 M HN -0.211 nan 8.290 nan 0.000 0.467 332 P HA 0.019 nan 4.420 nan 0.000 0.250 332 P C -0.864 176.427 177.300 -0.014 0.000 1.198 332 P CA 0.516 63.599 63.100 -0.027 0.000 1.118 332 P CB -0.581 31.099 31.700 -0.034 0.000 1.208 333 M N 1.896 121.487 119.600 -0.016 0.000 2.252 333 M HA 0.038 4.519 4.480 0.002 0.000 0.333 333 M C 1.081 177.379 176.300 -0.004 0.000 1.111 333 M CA 0.156 55.460 55.300 0.007 0.000 1.140 333 M CB 0.185 32.790 32.600 0.008 0.000 1.538 333 M HN 0.146 nan 8.290 nan 0.000 0.448 334 K N 2.466 122.869 120.400 0.005 0.000 2.036 334 K HA -0.005 4.317 4.320 0.002 0.000 0.246 334 K C -0.971 175.620 176.600 -0.014 0.000 1.148 334 K CA -0.163 56.121 56.287 -0.006 0.000 1.200 334 K CB -0.246 32.254 32.500 -0.000 0.000 0.964 334 K HN 0.738 nan 8.250 nan 0.000 0.364 335 C N 6.662 125.945 119.300 -0.028 0.000 2.865 335 C HA 0.232 4.693 4.460 0.002 0.000 0.545 335 C C 0.459 175.424 174.990 -0.042 0.000 1.154 335 C CA -1.126 57.866 59.018 -0.044 0.000 1.375 335 C CB -1.656 26.044 27.740 -0.067 0.000 1.627 335 C HN 0.598 nan 8.230 nan 0.000 0.623 336 I N 2.443 122.993 120.570 -0.033 0.000 2.742 336 I HA 0.032 4.203 4.170 0.002 0.000 0.287 336 I C 0.405 176.498 176.117 -0.040 0.000 1.186 336 I CA 0.492 61.773 61.300 -0.030 0.000 1.417 336 I CB -0.112 37.872 38.000 -0.026 0.000 1.377 336 I HN 0.505 nan 8.210 nan 0.000 0.556 337 I N 6.677 127.227 120.570 -0.032 0.000 2.359 337 I HA 0.209 4.380 4.170 0.002 0.000 0.294 337 I C 0.046 176.146 176.117 -0.028 0.000 0.987 337 I CA -0.436 60.842 61.300 -0.036 0.000 1.225 337 I CB 1.396 39.383 38.000 -0.021 0.000 1.366 337 I HN 0.485 nan 8.210 nan 0.000 0.466 338 D N 7.323 127.699 120.400 -0.041 0.000 2.479 338 D HA 0.087 4.728 4.640 0.002 0.000 0.218 338 D C 0.772 177.058 176.300 -0.022 0.000 1.131 338 D CA -0.109 53.871 54.000 -0.034 0.000 0.916 338 D CB 0.846 41.615 40.800 -0.052 0.000 1.022 338 D HN 0.619 nan 8.370 nan 0.000 0.515 339 E N 1.957 122.155 120.200 -0.003 0.000 2.394 339 E HA -0.234 4.117 4.350 0.002 0.000 0.202 339 E C 0.600 177.204 176.600 0.007 0.000 1.029 339 E CA 0.950 57.356 56.400 0.010 0.000 0.855 339 E CB 0.298 30.012 29.700 0.024 0.000 0.770 339 E HN 0.452 nan 8.360 nan 0.000 0.527 340 N N 0.331 119.029 118.700 -0.003 0.000 2.319 340 N HA -0.020 4.721 4.740 0.002 0.000 0.189 340 N C 1.009 176.515 175.510 -0.007 0.000 1.042 340 N CA 0.593 53.642 53.050 -0.001 0.000 0.879 340 N CB 0.017 38.503 38.487 -0.003 0.000 1.052 340 N HN 0.047 nan 8.380 nan 0.000 0.446 341 N N 1.812 120.497 118.700 -0.025 0.000 2.515 341 N HA 0.014 4.755 4.740 0.002 0.000 0.191 341 N C -0.557 174.917 175.510 -0.059 0.000 1.182 341 N CA 0.160 53.186 53.050 -0.041 0.000 0.879 341 N CB 0.100 38.545 38.487 -0.071 0.000 0.984 341 N HN 0.179 nan 8.380 nan 0.000 0.453 342 R N 0.254 120.733 120.500 -0.034 0.000 3.225 342 R HA -0.175 4.166 4.340 0.002 0.000 0.245 342 R C -0.756 175.502 176.300 -0.070 0.000 0.928 342 R CA 0.611 56.700 56.100 -0.018 0.000 0.632 342 R CB -2.207 28.113 30.300 0.033 0.000 1.038 342 R HN 0.331 nan 8.270 nan 0.000 0.461 343 I N 0.233 120.723 120.570 -0.134 0.000 2.517 343 I HA 0.143 4.314 4.170 0.002 0.000 0.280 343 I C 0.319 176.346 176.117 -0.150 0.000 1.061 343 I CA -0.783 60.385 61.300 -0.220 0.000 1.091 343 I CB 2.020 39.758 38.000 -0.436 0.000 1.205 343 I HN -0.190 nan 8.210 nan 0.000 0.459 344 V N 4.587 124.432 119.914 -0.116 0.000 2.540 344 V HA 0.047 4.168 4.120 0.002 0.000 0.297 344 V C 0.679 176.710 176.094 -0.104 0.000 1.024 344 V CA 0.313 62.547 62.300 -0.109 0.000 1.105 344 V CB 0.631 32.363 31.823 -0.152 0.000 0.938 344 V HN 0.674 nan 8.190 nan 0.000 0.482 345 T N 5.470 119.974 114.554 -0.083 0.000 2.832 345 T HA 0.351 4.703 4.350 0.002 0.000 0.313 345 T C -0.088 174.589 174.700 -0.038 0.000 1.035 345 T CA -0.225 61.835 62.100 -0.067 0.000 0.950 345 T CB 0.722 69.553 68.868 -0.061 0.000 0.984 345 T HN 0.378 nan 8.240 nan 0.000 0.486 346 V N 4.250 124.152 119.914 -0.020 0.000 2.498 346 V HA 0.267 4.389 4.120 0.002 0.000 0.279 346 V C 0.768 176.892 176.094 0.049 0.000 1.048 346 V CA -0.471 61.836 62.300 0.011 0.000 0.967 346 V CB 1.377 33.217 31.823 0.028 0.000 0.988 346 V HN 0.811 nan 8.190 nan 0.000 0.473 347 T N 3.513 118.094 114.554 0.045 0.000 2.733 347 T HA 0.327 4.678 4.350 0.002 0.000 0.294 347 T C 0.868 175.623 174.700 0.091 0.000 0.956 347 T CA 0.042 62.178 62.100 0.060 0.000 0.987 347 T CB 0.854 69.747 68.868 0.041 0.000 0.920 347 T HN 0.972 nan 8.240 nan 0.000 0.470 348 T N -0.483 114.137 114.554 0.110 0.000 3.043 348 T HA 0.114 4.465 4.350 0.002 0.000 0.272 348 T C 1.651 176.395 174.700 0.073 0.000 0.990 348 T CA -0.621 61.568 62.100 0.148 0.000 0.897 348 T CB -0.078 68.939 68.868 0.248 0.000 1.111 348 T HN 0.606 nan 8.240 nan 0.000 0.529 349 K N 1.674 122.093 120.400 0.031 0.000 2.228 349 K HA -0.182 4.139 4.320 0.002 0.000 0.205 349 K C 0.613 177.162 176.600 -0.085 0.000 1.045 349 K CA 1.908 58.182 56.287 -0.022 0.000 0.931 349 K CB -0.534 31.966 32.500 -0.001 0.000 0.727 349 K HN 0.235 nan 8.250 nan 0.000 0.458 350 D N -0.736 119.613 120.400 -0.084 0.000 2.325 350 D HA 0.024 4.665 4.640 0.002 0.000 0.234 350 D C 0.125 176.005 176.300 -0.700 0.000 1.122 350 D CA 0.405 54.224 54.000 -0.302 0.000 0.850 350 D CB 0.154 40.789 40.800 -0.274 0.000 0.921 350 D HN 0.415 nan 8.370 nan 0.000 0.513 351 Y N -1.510 118.536 120.300 -0.423 0.000 2.689 351 Y HA 0.190 4.741 4.550 0.002 0.000 0.265 351 Y C 0.199 175.504 175.900 -0.991 0.000 1.175 351 Y CA -0.351 57.274 58.100 -0.792 0.000 1.120 351 Y CB 0.631 38.397 38.460 -1.157 0.000 1.356 351 Y HN -0.218 nan 8.280 nan 0.000 0.505 352 F N -0.134 119.725 119.950 -0.151 0.000 2.577 352 F HA 0.356 4.884 4.527 0.002 0.000 0.318 352 F C 1.453 177.091 175.800 -0.271 0.000 1.065 352 F CA -0.750 57.058 58.000 -0.321 0.000 0.929 352 F CB 1.529 39.993 39.000 -0.893 0.000 1.237 352 F HN -0.155 nan 8.300 nan 0.000 0.468 353 S N 0.955 116.741 115.700 0.143 0.000 2.402 353 S HA -0.229 4.242 4.470 0.002 0.000 0.233 353 S C 0.390 175.123 174.600 0.222 0.000 1.030 353 S CA 0.918 59.223 58.200 0.175 0.000 1.003 353 S CB -1.181 62.166 63.200 0.244 0.000 0.813 353 S HN 0.483 nan 8.310 nan 0.000 0.477 354 F N 1.767 121.854 119.950 0.229 0.000 2.375 354 F HA 0.649 5.177 4.527 0.002 0.000 0.362 354 F C 0.887 176.803 175.800 0.193 0.000 1.129 354 F CA -1.785 56.328 58.000 0.187 0.000 1.154 354 F CB 0.499 39.602 39.000 0.173 0.000 1.205 354 F HN -0.223 nan 8.300 nan 0.000 0.513 355 K N 3.981 124.496 120.400 0.192 0.000 1.975 355 K HA -0.211 4.110 4.320 0.002 0.000 0.230 355 K C 0.623 177.304 176.600 0.135 0.000 1.044 355 K CA 2.196 58.551 56.287 0.113 0.000 1.022 355 K CB -0.319 32.244 32.500 0.105 0.000 0.739 355 K HN 0.743 nan 8.250 nan 0.000 0.446 356 K N -0.209 120.288 120.400 0.162 0.000 2.419 356 K HA 0.474 4.795 4.320 0.002 0.000 0.246 356 K C -0.508 176.225 176.600 0.222 0.000 1.037 356 K CA -0.935 55.437 56.287 0.141 0.000 0.982 356 K CB 1.535 34.067 32.500 0.053 0.000 1.283 356 K HN 0.348 nan 8.250 nan 0.000 0.500 357 C N 1.287 120.662 119.300 0.125 0.000 3.309 357 C HA 0.288 4.749 4.460 0.002 0.000 0.335 357 C C -0.888 174.097 174.990 -0.008 0.000 1.018 357 C CA -0.800 58.283 59.018 0.108 0.000 1.326 357 C CB -0.949 26.957 27.740 0.277 0.000 1.752 357 C HN 0.765 nan 8.230 nan 0.000 0.567 358 L N 4.675 125.798 121.223 -0.167 0.000 2.742 358 L HA 0.186 4.527 4.340 0.002 0.000 0.275 358 L C 0.365 177.251 176.870 0.026 0.000 1.141 358 L CA 0.291 55.039 54.840 -0.153 0.000 0.987 358 L CB 0.019 41.900 42.059 -0.297 0.000 1.319 358 L HN 0.403 nan 8.230 nan 0.000 0.478 359 V N 4.544 124.466 119.914 0.014 0.000 2.408 359 V HA 0.169 4.290 4.120 0.002 0.000 0.267 359 V C 0.106 176.264 176.094 0.108 0.000 1.047 359 V CA -0.338 62.012 62.300 0.083 0.000 0.937 359 V CB 0.451 32.254 31.823 -0.033 0.000 0.999 359 V HN 0.348 nan 8.190 nan 0.000 0.472 360 Y N 4.081 124.424 120.300 0.071 0.000 2.374 360 Y HA 0.434 4.985 4.550 0.002 0.000 0.322 360 Y C 0.957 176.958 175.900 0.168 0.000 1.275 360 Y CA -0.620 57.555 58.100 0.126 0.000 1.307 360 Y CB 1.152 39.718 38.460 0.177 0.000 1.282 360 Y HN 0.411 nan 8.280 nan 0.000 0.509 361 L N 0.243 121.674 121.223 0.347 0.000 2.781 361 L HA 0.232 4.574 4.340 0.002 0.000 0.245 361 L C -0.671 176.459 176.870 0.432 0.000 1.118 361 L CA 0.285 55.292 54.840 0.278 0.000 0.918 361 L CB 0.411 42.556 42.059 0.144 0.000 1.246 361 L HN 0.535 nan 8.230 nan 0.000 0.526 362 D N 0.642 121.286 120.400 0.408 0.000 2.438 362 D HA 0.066 4.708 4.640 0.002 0.000 0.257 362 D C 0.568 176.899 176.300 0.052 0.000 1.148 362 D CA -0.064 54.073 54.000 0.227 0.000 0.902 362 D CB 1.845 42.742 40.800 0.161 0.000 1.062 362 D HN 0.086 nan 8.370 nan 0.000 0.518 363 E N 2.202 122.172 120.200 -0.384 0.000 2.209 363 E HA -0.238 4.113 4.350 0.002 0.000 0.196 363 E C 1.585 177.982 176.600 -0.338 0.000 0.993 363 E CA 1.115 57.108 56.400 -0.679 0.000 0.819 363 E CB 0.291 29.151 29.700 -1.400 0.000 0.745 363 E HN 0.314 nan 8.360 nan 0.000 0.477 364 N N 0.191 118.761 118.700 -0.217 0.000 2.244 364 N HA -0.134 4.607 4.740 0.002 0.000 0.183 364 N C 1.721 177.169 175.510 -0.103 0.000 1.016 364 N CA 1.386 54.353 53.050 -0.138 0.000 0.866 364 N CB -0.548 37.887 38.487 -0.087 0.000 0.980 364 N HN 0.092 nan 8.380 nan 0.000 0.430 365 V N 1.107 120.983 119.914 -0.063 0.000 2.239 365 V HA -0.125 3.996 4.120 0.002 0.000 0.242 365 V C 2.544 178.556 176.094 -0.137 0.000 1.038 365 V CA 1.239 63.531 62.300 -0.013 0.000 1.002 365 V CB -0.910 31.000 31.823 0.146 0.000 0.641 365 V HN 0.260 nan 8.190 nan 0.000 0.449 366 L N 0.846 121.862 121.223 -0.346 0.000 2.034 366 L HA -0.253 4.089 4.340 0.002 0.000 0.217 366 L C 2.419 179.064 176.870 -0.376 0.000 1.077 366 L CA 2.569 56.982 54.840 -0.711 0.000 0.769 366 L CB -0.986 40.602 42.059 -0.785 0.000 0.890 366 L HN 0.365 nan 8.230 nan 0.000 0.435 367 S N -1.476 114.066 115.700 -0.265 0.000 2.419 367 S HA -0.176 4.295 4.470 0.002 0.000 0.233 367 S C 2.055 176.564 174.600 -0.152 0.000 1.016 367 S CA 1.286 59.370 58.200 -0.192 0.000 0.974 367 S CB -0.384 62.716 63.200 -0.167 0.000 0.786 367 S HN 0.666 nan 8.310 nan 0.000 0.492 368 S N 1.132 116.750 115.700 -0.136 0.000 2.371 368 S HA -0.077 4.395 4.470 0.002 0.000 0.221 368 S C 1.538 176.083 174.600 -0.093 0.000 1.036 368 S CA 0.695 58.838 58.200 -0.094 0.000 0.965 368 S CB -0.382 62.782 63.200 -0.061 0.000 0.845 368 S HN 0.404 nan 8.310 nan 0.000 0.475 369 D N 1.477 121.817 120.400 -0.100 0.000 2.123 369 D HA -0.077 4.565 4.640 0.002 0.000 0.196 369 D C 1.932 178.141 176.300 -0.152 0.000 0.992 369 D CA 1.130 55.080 54.000 -0.082 0.000 0.833 369 D CB -0.326 40.466 40.800 -0.015 0.000 0.954 369 D HN 0.433 nan 8.370 nan 0.000 0.455 370 I N 0.677 121.124 120.570 -0.204 0.000 2.264 370 I HA -0.261 3.910 4.170 0.002 0.000 0.248 370 I C 2.477 178.506 176.117 -0.147 0.000 1.111 370 I CA 0.504 61.670 61.300 -0.223 0.000 1.382 370 I CB -0.122 37.751 38.000 -0.212 0.000 1.060 370 I HN 0.006 nan 8.210 nan 0.000 0.418 371 L N 0.930 122.083 121.223 -0.116 0.000 2.046 371 L HA -0.239 4.102 4.340 0.002 0.000 0.208 371 L C 1.894 178.722 176.870 -0.069 0.000 1.077 371 L CA 2.024 56.814 54.840 -0.083 0.000 0.747 371 L CB -0.692 41.324 42.059 -0.073 0.000 0.896 371 L HN 0.154 nan 8.230 nan 0.000 0.432 372 D N -0.343 120.012 120.400 -0.075 0.000 2.182 372 D HA -0.182 4.459 4.640 0.002 0.000 0.201 372 D C 2.182 178.440 176.300 -0.069 0.000 0.986 372 D CA 1.351 55.314 54.000 -0.062 0.000 0.847 372 D CB -0.235 40.531 40.800 -0.056 0.000 0.942 372 D HN 0.377 nan 8.370 nan 0.000 0.467 373 L N 0.254 121.411 121.223 -0.110 0.000 2.549 373 L HA -0.043 4.299 4.340 0.002 0.000 0.229 373 L C 0.115 177.004 176.870 0.033 0.000 1.158 373 L CA 0.304 55.079 54.840 -0.109 0.000 0.842 373 L CB -0.401 41.499 42.059 -0.264 0.000 0.952 373 L HN 0.075 nan 8.230 nan 0.000 0.452 374 N N -1.077 117.619 118.700 -0.006 0.000 2.818 374 N HA -0.145 4.597 4.740 0.002 0.000 0.250 374 N C 0.194 175.705 175.510 0.001 0.000 1.108 374 N CA 0.883 53.933 53.050 0.001 0.000 0.745 374 N CB -1.282 37.215 38.487 0.017 0.000 1.104 374 N HN 0.362 nan 8.380 nan 0.000 0.557 375 A N 0.288 123.105 122.820 -0.006 0.000 2.354 375 A HA 0.379 4.700 4.320 0.002 0.000 0.281 375 A C 0.838 178.394 177.584 -0.046 0.000 1.174 375 A CA -0.052 51.974 52.037 -0.018 0.000 0.828 375 A CB 0.432 19.417 19.000 -0.025 0.000 1.099 375 A HN 0.163 nan 8.150 nan 0.000 0.516 376 D N 1.317 121.687 120.400 -0.049 0.000 2.474 376 D HA 0.051 4.692 4.640 0.002 0.000 0.213 376 D C 0.231 176.495 176.300 -0.060 0.000 1.120 376 D CA 1.008 54.975 54.000 -0.054 0.000 0.836 376 D CB 0.674 41.446 40.800 -0.048 0.000 1.019 376 D HN 0.609 nan 8.370 nan 0.000 0.507 377 T N -0.685 113.831 114.554 -0.062 0.000 3.584 377 T HA 0.248 4.599 4.350 0.002 0.000 0.259 377 T C 0.229 174.888 174.700 -0.068 0.000 1.009 377 T CA -0.505 61.555 62.100 -0.066 0.000 1.103 377 T CB 0.264 69.097 68.868 -0.059 0.000 1.099 377 T HN -0.301 nan 8.240 nan 0.000 0.539 378 S N 1.388 117.045 115.700 -0.073 0.000 2.549 378 S HA 0.165 4.636 4.470 0.002 0.000 0.286 378 S C 0.752 175.303 174.600 -0.081 0.000 1.314 378 S CA -0.579 57.581 58.200 -0.065 0.000 1.062 378 S CB 0.025 63.181 63.200 -0.073 0.000 0.865 378 S HN 0.693 nan 8.310 nan 0.000 0.498 379 C N 3.626 122.894 119.300 -0.054 0.000 2.520 379 C HA 0.237 4.699 4.460 0.002 0.000 0.369 379 C C 0.822 175.650 174.990 -0.270 0.000 1.244 379 C CA -0.616 58.300 59.018 -0.171 0.000 1.677 379 C CB -1.644 26.104 27.740 0.012 0.000 2.324 379 C HN 0.790 nan 8.230 nan 0.000 0.557 380 D N 0.841 120.991 120.400 -0.416 0.000 2.168 380 D HA 0.520 5.162 4.640 0.002 0.000 0.246 380 D C -0.195 175.807 176.300 -0.497 0.000 1.050 380 D CA -0.480 53.359 54.000 -0.269 0.000 0.857 380 D CB 0.586 41.302 40.800 -0.140 0.000 1.169 380 D HN 0.456 nan 8.370 nan 0.000 0.453 381 F N 1.657 121.654 119.950 0.078 0.000 2.724 381 F HA 0.267 4.796 4.527 0.002 0.000 0.310 381 F C 1.103 176.909 175.800 0.010 0.000 1.107 381 F CA -0.485 57.542 58.000 0.044 0.000 1.218 381 F CB -0.377 38.668 39.000 0.075 0.000 1.042 381 F HN 0.384 nan 8.300 nan 0.000 0.540 382 E N -0.480 119.796 120.200 0.127 0.000 3.259 382 E HA -0.328 4.023 4.350 0.002 0.000 0.332 382 E C 1.341 177.936 176.600 -0.009 0.000 1.477 382 E CA 1.002 57.417 56.400 0.024 0.000 1.742 382 E CB -1.390 28.297 29.700 -0.023 0.000 1.842 382 E HN 0.167 nan 8.360 nan 0.000 0.499 383 S N 0.522 116.135 115.700 -0.145 0.000 2.359 383 S HA -0.225 4.246 4.470 0.002 0.000 0.222 383 S C 2.055 176.585 174.600 -0.117 0.000 1.038 383 S CA 1.857 59.866 58.200 -0.317 0.000 1.051 383 S CB -0.526 62.276 63.200 -0.663 0.000 0.944 383 S HN 0.380 nan 8.310 nan 0.000 0.433 384 V N 2.080 121.981 119.914 -0.022 0.000 2.265 384 V HA -0.326 3.795 4.120 0.002 0.000 0.259 384 V C 2.734 178.910 176.094 0.138 0.000 1.084 384 V CA 2.530 64.880 62.300 0.083 0.000 1.076 384 V CB -1.614 30.281 31.823 0.120 0.000 0.680 384 V HN 0.883 nan 8.190 nan 0.000 0.452 385 T N -5.514 109.148 114.554 0.180 0.000 2.990 385 T HA 0.118 4.469 4.350 0.002 0.000 0.249 385 T C 0.804 175.643 174.700 0.233 0.000 1.039 385 T CA 0.437 62.679 62.100 0.237 0.000 1.036 385 T CB -0.064 69.032 68.868 0.379 0.000 0.994 385 T HN 0.436 nan 8.240 nan 0.000 0.489 386 N N 1.410 120.197 118.700 0.145 0.000 2.740 386 N HA -0.149 4.592 4.740 0.002 0.000 0.248 386 N C -0.435 175.209 175.510 0.223 0.000 1.062 386 N CA 1.333 54.453 53.050 0.115 0.000 0.704 386 N CB -1.521 36.997 38.487 0.053 0.000 0.968 386 N HN 0.728 nan 8.380 nan 0.000 0.547 387 S N -2.080 113.745 115.700 0.209 0.000 2.710 387 S HA 0.428 4.900 4.470 0.002 0.000 0.274 387 S C -1.411 173.233 174.600 0.073 0.000 1.029 387 S CA -0.188 58.117 58.200 0.176 0.000 0.864 387 S CB 1.495 64.818 63.200 0.205 0.000 1.103 387 S HN 0.232 nan 8.310 nan 0.000 0.460 388 V N 2.137 122.028 119.914 -0.039 0.000 3.096 388 V HA 0.890 5.012 4.120 0.002 0.000 0.319 388 V C -1.905 174.076 176.094 -0.188 0.000 1.103 388 V CA -0.329 61.976 62.300 0.008 0.000 1.016 388 V CB 1.860 33.666 31.823 -0.028 0.000 1.090 388 V HN 0.885 nan 8.190 nan 0.000 0.449 389 Y N 3.659 123.967 120.300 0.014 0.000 2.442 389 Y HA 0.737 5.288 4.550 0.003 0.000 0.344 389 Y C -0.598 175.195 175.900 -0.178 0.000 0.976 389 Y CA -0.772 57.243 58.100 -0.142 0.000 1.040 389 Y CB 1.975 40.159 38.460 -0.460 0.000 1.228 389 Y HN 0.573 nan 8.280 nan 0.000 0.451 390 L N 4.817 126.040 121.223 0.001 0.000 2.441 390 L HA 0.615 4.956 4.340 0.002 0.000 0.270 390 L C -1.492 175.402 176.870 0.041 0.000 0.973 390 L CA -0.387 54.449 54.840 -0.007 0.000 0.842 390 L CB 1.054 43.098 42.059 -0.025 0.000 1.239 390 L HN 0.645 nan 8.230 nan 0.000 0.406 391 I N 5.404 125.954 120.570 -0.033 0.000 2.243 391 I HA 0.194 4.366 4.170 0.002 0.000 0.289 391 I C -0.265 175.909 176.117 0.096 0.000 1.140 391 I CA -0.355 60.937 61.300 -0.014 0.000 1.289 391 I CB -0.285 37.626 38.000 -0.148 0.000 1.498 391 I HN 0.557 nan 8.210 nan 0.000 0.561 392 H N 6.535 125.655 119.070 0.084 0.000 2.782 392 H HA 0.078 4.636 4.556 0.003 0.000 0.285 392 H C -0.190 175.221 175.328 0.137 0.000 1.093 392 H CA 0.060 56.131 56.048 0.038 0.000 1.410 392 H CB 0.509 30.194 29.762 -0.129 0.000 1.439 392 H HN 0.472 nan 8.280 nan 0.000 0.469 393 D N 5.403 125.942 120.400 0.231 0.000 2.812 393 D HA -0.234 4.407 4.640 0.002 0.000 0.237 393 D C 0.345 176.786 176.300 0.235 0.000 1.162 393 D CA 0.976 55.119 54.000 0.238 0.000 0.740 393 D CB -0.949 40.048 40.800 0.329 0.000 1.000 393 D HN 0.893 nan 8.370 nan 0.000 0.416 394 N N -2.037 116.790 118.700 0.212 0.000 2.900 394 N HA -0.227 4.514 4.740 0.002 0.000 0.240 394 N C 0.103 175.790 175.510 0.295 0.000 0.953 394 N CA 1.131 54.335 53.050 0.255 0.000 0.950 394 N CB -0.627 37.988 38.487 0.212 0.000 1.102 394 N HN 0.426 nan 8.380 nan 0.000 0.593 395 I N 1.339 122.076 120.570 0.279 0.000 2.354 395 I HA 0.343 4.514 4.170 0.002 0.000 0.292 395 I C 0.617 176.866 176.117 0.220 0.000 0.989 395 I CA -0.419 61.014 61.300 0.222 0.000 1.188 395 I CB 1.373 39.481 38.000 0.180 0.000 1.342 395 I HN 0.055 nan 8.210 nan 0.000 0.457 396 M N 6.790 126.428 119.600 0.064 0.000 2.129 396 M HA 0.394 4.875 4.480 0.002 0.000 0.348 396 M C -1.719 174.592 176.300 0.019 0.000 1.116 396 M CA -0.406 54.896 55.300 0.003 0.000 1.022 396 M CB 0.860 33.313 32.600 -0.245 0.000 1.599 396 M HN 0.341 nan 8.290 nan 0.000 0.449 397 Y N 2.766 123.083 120.300 0.028 0.000 2.360 397 Y HA 0.651 5.201 4.550 0.001 0.000 0.337 397 Y C 0.405 176.315 175.900 0.018 0.000 1.039 397 Y CA -0.510 57.640 58.100 0.084 0.000 1.109 397 Y CB 1.931 40.419 38.460 0.047 0.000 1.201 397 Y HN 0.641 nan 8.280 nan 0.000 0.458 398 T N 1.859 116.536 114.554 0.204 0.000 2.739 398 T HA 0.429 4.781 4.350 0.002 0.000 0.303 398 T C -2.387 172.430 174.700 0.195 0.000 1.389 398 T CA -0.649 61.494 62.100 0.072 0.000 1.001 398 T CB 0.859 69.724 68.868 -0.004 0.000 1.436 398 T HN 0.418 nan 8.240 nan 0.000 0.500 399 Y N 1.975 122.258 120.300 -0.027 0.000 2.331 399 Y HA 0.718 5.269 4.550 0.002 0.000 0.334 399 Y C -1.691 174.173 175.900 -0.059 0.000 0.960 399 Y CA -1.555 56.553 58.100 0.013 0.000 1.130 399 Y CB 0.997 39.437 38.460 -0.033 0.000 1.164 399 Y HN 0.576 nan 8.280 nan 0.000 0.458 400 F N 5.587 125.072 119.950 -0.775 0.000 2.424 400 F HA 0.273 4.801 4.527 0.002 0.000 0.356 400 F C 1.043 176.153 175.800 -1.150 0.000 1.110 400 F CA -0.494 57.007 58.000 -0.832 0.000 1.161 400 F CB 1.201 39.931 39.000 -0.450 0.000 1.115 400 F HN 0.625 nan 8.300 nan 0.000 0.507 401 S N 3.412 118.346 115.700 -1.278 0.000 2.671 401 S HA 0.236 4.708 4.470 0.002 0.000 0.220 401 S C 0.062 174.313 174.600 -0.582 0.000 0.951 401 S CA -0.338 57.366 58.200 -0.827 0.000 0.932 401 S CB -0.700 62.279 63.200 -0.369 0.000 0.777 401 S HN 0.582 nan 8.310 nan 0.000 0.508 402 N N 1.324 119.532 118.700 -0.821 0.000 2.761 402 N HA 0.365 5.106 4.740 0.002 0.000 0.283 402 N C -0.898 174.499 175.510 -0.188 0.000 1.377 402 N CA -0.433 52.336 53.050 -0.469 0.000 0.791 402 N CB 1.092 39.280 38.487 -0.499 0.000 1.540 402 N HN 0.322 nan 8.380 nan 0.000 0.539 403 T N -0.973 113.517 114.554 -0.107 0.000 2.884 403 T HA 0.355 4.707 4.350 0.002 0.000 0.298 403 T C 0.500 175.265 174.700 0.109 0.000 0.998 403 T CA -0.486 61.566 62.100 -0.079 0.000 1.124 403 T CB 0.187 68.853 68.868 -0.337 0.000 0.931 403 T HN 0.229 nan 8.240 nan 0.000 0.531 404 I N 3.886 124.531 120.570 0.124 0.000 2.308 404 I HA 0.202 4.373 4.170 0.002 0.000 0.293 404 I C 0.538 176.747 176.117 0.153 0.000 1.078 404 I CA -0.666 60.720 61.300 0.144 0.000 1.292 404 I CB 0.071 38.116 38.000 0.076 0.000 1.423 404 I HN 0.671 nan 8.210 nan 0.000 0.493 405 L N 6.511 127.832 121.223 0.163 0.000 2.426 405 L HA 0.251 4.592 4.340 0.002 0.000 0.271 405 L C -0.093 176.892 176.870 0.193 0.000 1.169 405 L CA -0.304 54.622 54.840 0.144 0.000 0.836 405 L CB 0.486 42.557 42.059 0.021 0.000 1.112 405 L HN 0.269 nan 8.230 nan 0.000 0.465 406 L N 1.362 122.699 121.223 0.189 0.000 2.319 406 L HA 0.346 4.687 4.340 0.002 0.000 0.267 406 L C 0.920 177.980 176.870 0.317 0.000 1.011 406 L CA -0.081 54.907 54.840 0.248 0.000 0.818 406 L CB 1.691 43.909 42.059 0.265 0.000 1.316 406 L HN 0.769 nan 8.230 nan 0.000 0.432 407 S N -0.623 115.227 115.700 0.250 0.000 2.427 407 S HA 0.142 4.613 4.470 0.002 0.000 0.224 407 S C 0.405 175.058 174.600 0.088 0.000 1.047 407 S CA 0.233 58.550 58.200 0.195 0.000 0.953 407 S CB 0.561 63.795 63.200 0.057 0.000 0.824 407 S HN 0.732 nan 8.310 nan 0.000 0.502 408 D N 0.054 120.456 120.400 0.003 0.000 2.921 408 D HA 0.295 4.937 4.640 0.002 0.000 0.329 408 D C -1.365 174.858 176.300 -0.128 0.000 1.293 408 D CA -0.662 53.106 54.000 -0.386 0.000 0.964 408 D CB 1.272 41.863 40.800 -0.348 0.000 1.435 408 D HN 0.028 nan 8.370 nan 0.000 0.548 409 K N 0.684 120.925 120.400 -0.264 0.000 2.046 409 K HA 0.335 4.657 4.320 0.002 0.000 0.248 409 K C 0.584 177.225 176.600 0.067 0.000 1.123 409 K CA 0.766 57.105 56.287 0.087 0.000 1.145 409 K CB -0.514 32.004 32.500 0.029 0.000 1.028 409 K HN 0.632 nan 8.250 nan 0.000 0.354 410 G N 2.588 111.455 108.800 0.112 0.000 2.149 410 G HA2 -0.279 3.682 3.960 0.002 0.000 0.235 410 G HA3 -0.279 3.682 3.960 0.002 0.000 0.235 410 G C -0.360 174.563 174.900 0.040 0.000 1.018 410 G CA -0.321 44.818 45.100 0.064 0.000 0.728 410 G HN 0.517 nan 8.290 nan 0.000 0.508 411 K N 0.611 121.043 120.400 0.054 0.000 2.521 411 K HA 0.472 4.793 4.320 0.002 0.000 0.248 411 K C 0.408 177.044 176.600 0.060 0.000 0.978 411 K CA -0.839 55.466 56.287 0.029 0.000 0.947 411 K CB 2.306 34.804 32.500 -0.003 0.000 1.165 411 K HN 0.042 nan 8.250 nan 0.000 0.445 412 V N 4.270 124.207 119.914 0.039 0.000 2.442 412 V HA -0.107 4.014 4.120 0.002 0.000 0.272 412 V C 0.627 176.760 176.094 0.065 0.000 0.989 412 V CA 0.302 62.632 62.300 0.050 0.000 1.123 412 V CB -1.193 30.627 31.823 -0.005 0.000 1.008 412 V HN 0.688 nan 8.190 nan 0.000 0.469 413 H N 3.296 122.386 119.070 0.034 0.000 3.119 413 H HA -0.127 4.430 4.556 0.002 0.000 0.334 413 H C 1.361 176.700 175.328 0.019 0.000 1.042 413 H CA 1.431 57.501 56.048 0.037 0.000 1.354 413 H CB 0.523 30.322 29.762 0.062 0.000 1.285 413 H HN 0.778 nan 8.280 nan 0.000 0.601 414 E N 3.060 122.862 120.200 -0.664 0.000 2.070 414 E HA -0.227 4.124 4.350 0.002 0.000 0.197 414 E C 1.925 178.468 176.600 -0.095 0.000 1.004 414 E CA 2.004 58.188 56.400 -0.361 0.000 0.805 414 E CB -0.035 29.423 29.700 -0.404 0.000 0.744 414 E HN 0.803 nan 8.360 nan 0.000 0.451 415 I N 0.306 120.950 120.570 0.122 0.000 2.286 415 I HA -0.225 3.946 4.170 0.002 0.000 0.248 415 I C 2.542 178.779 176.117 0.200 0.000 1.115 415 I CA 0.720 62.157 61.300 0.228 0.000 1.392 415 I CB -0.130 38.062 38.000 0.319 0.000 1.065 415 I HN 0.058 nan 8.210 nan 0.000 0.418 416 S N 0.359 116.199 115.700 0.234 0.000 2.383 416 S HA -0.090 4.381 4.470 0.002 0.000 0.227 416 S C 2.221 176.803 174.600 -0.030 0.000 1.026 416 S CA 1.207 59.474 58.200 0.110 0.000 0.981 416 S CB -0.189 63.078 63.200 0.112 0.000 0.818 416 S HN 0.530 nan 8.310 nan 0.000 0.472 417 A N 1.524 124.334 122.820 -0.016 0.000 1.969 417 A HA -0.037 4.285 4.320 0.002 0.000 0.218 417 A C 2.135 179.695 177.584 -0.041 0.000 1.169 417 A CA 0.981 52.983 52.037 -0.058 0.000 0.635 417 A CB -0.285 18.683 19.000 -0.053 0.000 0.810 417 A HN 0.373 nan 8.150 nan 0.000 0.445 418 R N -1.033 119.467 120.500 0.001 0.000 2.127 418 R HA -0.015 4.326 4.340 0.002 0.000 0.217 418 R C 2.409 178.750 176.300 0.068 0.000 1.074 418 R CA 0.813 56.929 56.100 0.026 0.000 0.991 418 R CB -0.469 29.856 30.300 0.042 0.000 0.895 418 R HN 0.516 nan 8.270 nan 0.000 0.450 419 G N 1.747 110.606 108.800 0.099 0.000 2.480 419 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 419 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 419 G C 1.476 176.476 174.900 0.168 0.000 1.200 419 G CA 0.515 45.734 45.100 0.199 0.000 0.782 419 G HN 0.094 nan 8.290 nan 0.000 0.554 420 L N -0.137 121.005 121.223 -0.135 0.000 1.971 420 L HA -0.207 4.134 4.340 0.002 0.000 0.215 420 L C 3.045 179.949 176.870 0.057 0.000 1.072 420 L CA 1.454 56.140 54.840 -0.257 0.000 0.758 420 L CB -0.879 40.937 42.059 -0.405 0.000 0.889 420 L HN 0.395 nan 8.230 nan 0.000 0.433 421 C N -0.034 119.285 119.300 0.032 0.000 2.398 421 C HA -0.260 4.201 4.460 0.002 0.000 0.276 421 C C 3.160 178.223 174.990 0.122 0.000 1.222 421 C CA 0.932 59.990 59.018 0.066 0.000 1.746 421 C CB -0.915 26.825 27.740 -0.001 0.000 2.039 421 C HN 0.611 nan 8.230 nan 0.000 0.470 422 A N -0.916 121.980 122.820 0.126 0.000 1.917 422 A HA -0.265 4.056 4.320 0.002 0.000 0.219 422 A C 1.883 179.566 177.584 0.164 0.000 1.182 422 A CA 2.469 54.582 52.037 0.127 0.000 0.633 422 A CB -1.292 17.783 19.000 0.126 0.000 0.819 422 A HN 0.889 nan 8.150 nan 0.000 0.448 423 H N 0.162 119.323 119.070 0.151 0.000 2.251 423 H HA -0.133 4.425 4.556 0.002 0.000 0.294 423 H C 1.772 177.248 175.328 0.247 0.000 1.078 423 H CA 2.311 58.485 56.048 0.210 0.000 1.246 423 H CB -0.377 29.567 29.762 0.303 0.000 1.358 423 H HN 0.411 nan 8.280 nan 0.000 0.488 424 I N 0.132 120.892 120.570 0.316 0.000 2.181 424 I HA -0.329 3.842 4.170 0.002 0.000 0.247 424 I C 2.328 178.510 176.117 0.107 0.000 1.081 424 I CA 1.429 62.881 61.300 0.252 0.000 1.340 424 I CB -0.434 37.734 38.000 0.279 0.000 1.036 424 I HN 0.314 nan 8.210 nan 0.000 0.417 425 L N 0.081 121.372 121.223 0.114 0.000 2.275 425 L HA -0.158 4.184 4.340 0.002 0.000 0.215 425 L C 2.441 179.313 176.870 0.003 0.000 1.119 425 L CA 0.711 55.610 54.840 0.098 0.000 0.790 425 L CB -0.302 41.847 42.059 0.150 0.000 0.919 425 L HN 0.301 nan 8.230 nan 0.000 0.443 426 L N -1.569 119.625 121.223 -0.049 0.000 2.093 426 L HA -0.250 4.092 4.340 0.002 0.000 0.208 426 L C 2.626 179.401 176.870 -0.159 0.000 1.085 426 L CA 1.179 56.008 54.840 -0.018 0.000 0.755 426 L CB -0.721 41.269 42.059 -0.115 0.000 0.904 426 L HN 0.253 nan 8.230 nan 0.000 0.435 427 Y N 1.277 121.228 120.300 -0.583 0.000 2.097 427 Y HA -0.293 4.259 4.550 0.003 0.000 0.282 427 Y C 2.765 178.352 175.900 -0.522 0.000 1.152 427 Y CA 1.455 59.002 58.100 -0.922 0.000 1.136 427 Y CB -0.444 37.248 38.460 -1.280 0.000 0.975 427 Y HN 0.156 nan 8.280 nan 0.000 0.498 428 Q N 0.233 119.692 119.800 -0.568 0.000 2.029 428 Q HA -0.286 4.055 4.340 0.002 0.000 0.209 428 Q C 2.456 178.170 176.000 -0.478 0.000 0.999 428 Q CA 2.349 57.843 55.803 -0.514 0.000 0.857 428 Q CB -0.851 27.808 28.738 -0.132 0.000 0.926 428 Q HN 0.608 nan 8.270 nan 0.000 0.415 429 M N -0.010 119.338 119.600 -0.421 0.000 2.337 429 M HA -0.164 4.317 4.480 0.002 0.000 0.261 429 M C 1.820 177.842 176.300 -0.463 0.000 1.067 429 M CA 1.075 56.083 55.300 -0.487 0.000 1.074 429 M CB -0.142 32.294 32.600 -0.273 0.000 1.395 429 M HN 0.137 nan 8.290 nan 0.000 0.431 430 L N -1.522 119.403 121.223 -0.497 0.000 2.513 430 L HA 0.026 4.367 4.340 0.002 0.000 0.222 430 L C 1.790 178.512 176.870 -0.247 0.000 1.096 430 L CA 0.688 55.265 54.840 -0.438 0.000 0.857 430 L CB -0.182 41.415 42.059 -0.770 0.000 1.026 430 L HN 0.287 nan 8.230 nan 0.000 0.469 431 T N -5.299 109.034 114.554 -0.369 0.000 3.132 431 T HA 0.171 4.523 4.350 0.002 0.000 0.274 431 T C 0.638 175.199 174.700 -0.232 0.000 1.011 431 T CA -0.038 61.896 62.100 -0.277 0.000 0.899 431 T CB 0.320 68.912 68.868 -0.462 0.000 1.089 431 T HN 0.058 nan 8.240 nan 0.000 0.543 432 S N 0.536 116.093 115.700 -0.238 0.000 3.608 432 S HA -0.043 4.428 4.470 0.002 0.000 0.382 432 S C 0.732 175.284 174.600 -0.079 0.000 0.945 432 S CA 0.360 58.470 58.200 -0.151 0.000 1.256 432 S CB -1.629 61.520 63.200 -0.085 0.000 0.913 432 S HN 1.170 nan 8.310 nan 0.000 0.518 433 G N 0.183 108.931 108.800 -0.087 0.000 3.108 433 G HA2 0.640 4.601 3.960 0.002 0.000 0.268 433 G HA3 0.640 4.601 3.960 0.002 0.000 0.268 433 G C -0.785 174.246 174.900 0.217 0.000 1.361 433 G CA -0.821 44.302 45.100 0.037 0.000 1.047 433 G HN 0.222 nan 8.290 nan 0.000 0.540 434 E N 0.479 120.841 120.200 0.270 0.000 2.614 434 E HA 0.063 4.414 4.350 0.002 0.000 0.245 434 E C -0.238 176.653 176.600 0.486 0.000 1.039 434 E CA 0.506 57.105 56.400 0.330 0.000 0.948 434 E CB 0.177 30.064 29.700 0.312 0.000 0.937 434 E HN 0.671 nan 8.360 nan 0.000 0.498 435 Y N 1.943 122.328 120.300 0.141 0.000 2.713 435 Y HA 0.215 4.767 4.550 0.002 0.000 0.265 435 Y C 1.766 177.702 175.900 0.059 0.000 1.177 435 Y CA -0.392 57.786 58.100 0.131 0.000 1.144 435 Y CB -0.255 38.247 38.460 0.070 0.000 1.360 435 Y HN 0.192 nan 8.280 nan 0.000 0.491 436 K N 1.432 121.257 120.400 -0.957 0.000 1.974 436 K HA -0.381 3.941 4.320 0.002 0.000 0.233 436 K C 2.230 178.660 176.600 -0.282 0.000 1.017 436 K CA 2.855 58.687 56.287 -0.758 0.000 1.030 436 K CB -0.707 31.433 32.500 -0.600 0.000 0.728 436 K HN 0.497 nan 8.250 nan 0.000 0.455 437 Q N 0.114 119.813 119.800 -0.168 0.000 2.062 437 Q HA -0.199 4.142 4.340 0.002 0.000 0.209 437 Q C 2.202 178.200 176.000 -0.003 0.000 0.996 437 Q CA 2.701 58.463 55.803 -0.069 0.000 0.859 437 Q CB -0.801 27.912 28.738 -0.041 0.000 0.920 437 Q HN 0.591 nan 8.270 nan 0.000 0.415 438 C N -0.061 119.266 119.300 0.046 0.000 2.385 438 C HA -0.184 4.278 4.460 0.002 0.000 0.275 438 C C 2.497 177.459 174.990 -0.046 0.000 1.207 438 C CA 0.657 59.660 59.018 -0.025 0.000 1.760 438 C CB -1.722 25.938 27.740 -0.134 0.000 2.051 438 C HN 0.671 nan 8.230 nan 0.000 0.467 439 L N 1.913 123.131 121.223 -0.007 0.000 1.963 439 L HA -0.186 4.156 4.340 0.002 0.000 0.220 439 L C 2.798 179.642 176.870 -0.042 0.000 1.076 439 L CA 2.590 57.436 54.840 0.011 0.000 0.772 439 L CB -1.226 40.863 42.059 0.051 0.000 0.892 439 L HN 0.440 nan 8.230 nan 0.000 0.435 440 S N -0.644 115.008 115.700 -0.081 0.000 2.389 440 S HA -0.346 4.125 4.470 0.002 0.000 0.229 440 S C 1.737 176.263 174.600 -0.124 0.000 1.048 440 S CA 2.244 60.354 58.200 -0.150 0.000 1.117 440 S CB -0.890 62.229 63.200 -0.135 0.000 1.020 440 S HN 0.689 nan 8.310 nan 0.000 0.430 441 D N 0.775 121.141 120.400 -0.057 0.000 2.149 441 D HA -0.126 4.515 4.640 0.002 0.000 0.194 441 D C 1.947 178.221 176.300 -0.043 0.000 1.001 441 D CA 1.420 55.405 54.000 -0.026 0.000 0.849 441 D CB -0.295 40.541 40.800 0.062 0.000 0.939 441 D HN 0.420 nan 8.370 nan 0.000 0.449 442 L N 0.056 121.248 121.223 -0.051 0.000 2.017 442 L HA -0.141 4.200 4.340 0.002 0.000 0.208 442 L C 1.976 178.835 176.870 -0.020 0.000 1.073 442 L CA 1.066 55.885 54.840 -0.035 0.000 0.745 442 L CB -0.102 41.943 42.059 -0.022 0.000 0.894 442 L HN 0.109 nan 8.230 nan 0.000 0.432 443 L N -0.155 121.044 121.223 -0.039 0.000 1.955 443 L HA -0.301 4.040 4.340 0.002 0.000 0.213 443 L C 2.237 179.091 176.870 -0.028 0.000 1.072 443 L CA 2.341 57.166 54.840 -0.026 0.000 0.755 443 L CB -0.980 40.993 42.059 -0.143 0.000 0.888 443 L HN 0.388 nan 8.230 nan 0.000 0.432 444 N N -0.548 118.092 118.700 -0.099 0.000 2.137 444 N HA -0.196 4.545 4.740 0.002 0.000 0.190 444 N C 1.778 177.280 175.510 -0.013 0.000 1.017 444 N CA 1.398 54.415 53.050 -0.055 0.000 0.859 444 N CB -0.148 38.289 38.487 -0.084 0.000 1.002 444 N HN 0.252 nan 8.380 nan 0.000 0.428 445 S N 0.960 116.649 115.700 -0.018 0.000 2.440 445 S HA -0.094 4.377 4.470 0.002 0.000 0.238 445 S C 1.635 176.232 174.600 -0.006 0.000 1.010 445 S CA 1.040 59.232 58.200 -0.012 0.000 0.972 445 S CB -0.147 63.042 63.200 -0.017 0.000 0.774 445 S HN 0.410 nan 8.310 nan 0.000 0.501 446 M N 0.093 119.697 119.600 0.008 0.000 2.495 446 M HA 0.271 4.752 4.480 0.002 0.000 0.237 446 M C -0.016 176.297 176.300 0.022 0.000 1.131 446 M CA 0.357 55.663 55.300 0.011 0.000 1.032 446 M CB -0.284 32.328 32.600 0.020 0.000 1.513 446 M HN 0.178 nan 8.290 nan 0.000 0.488 447 M N 2.174 121.795 119.600 0.035 0.000 2.209 447 M HA 0.256 4.737 4.480 0.002 0.000 0.355 447 M C -0.275 176.041 176.300 0.026 0.000 1.171 447 M CA -0.269 55.059 55.300 0.047 0.000 1.069 447 M CB 0.935 33.582 32.600 0.079 0.000 1.622 447 M HN 0.230 nan 8.290 nan 0.000 0.459 448 N N 2.733 121.446 118.700 0.022 0.000 2.648 448 N HA -0.143 4.598 4.740 0.002 0.000 0.265 448 N C -1.215 174.298 175.510 0.005 0.000 1.100 448 N CA 0.693 53.751 53.050 0.014 0.000 0.715 448 N CB -0.814 37.683 38.487 0.016 0.000 0.881 448 N HN 0.601 nan 8.380 nan 0.000 0.548 449 R N 0.328 120.828 120.500 0.000 0.000 2.888 449 R HA 0.452 4.793 4.340 0.002 0.000 0.266 449 R C -0.582 175.717 176.300 -0.003 0.000 1.020 449 R CA -0.765 55.332 56.100 -0.006 0.000 0.963 449 R CB 0.843 31.134 30.300 -0.014 0.000 1.197 449 R HN 0.035 nan 8.270 nan 0.000 0.481 450 D N 1.483 121.880 120.400 -0.005 0.000 2.411 450 D HA 0.128 4.769 4.640 0.002 0.000 0.225 450 D C -0.403 175.905 176.300 0.013 0.000 1.156 450 D CA -0.175 53.827 54.000 0.003 0.000 0.874 450 D CB 0.620 41.420 40.800 -0.000 0.000 1.034 450 D HN 0.066 nan 8.370 nan 0.000 0.502 451 K N 2.773 123.187 120.400 0.023 0.000 1.953 451 K HA -0.112 4.209 4.320 0.002 0.000 0.236 451 K C 0.066 176.709 176.600 0.072 0.000 1.294 451 K CA 0.383 56.699 56.287 0.047 0.000 1.409 451 K CB -0.506 32.016 32.500 0.036 0.000 0.816 451 K HN 0.498 nan 8.250 nan 0.000 0.419 452 I N 5.764 126.396 120.570 0.103 0.000 2.494 452 I HA 0.023 4.195 4.170 0.002 0.000 0.289 452 I C -1.192 175.063 176.117 0.229 0.000 1.106 452 I CA -1.939 59.439 61.300 0.130 0.000 1.369 452 I CB -0.037 38.000 38.000 0.062 0.000 1.410 452 I HN 0.339 nan 8.210 nan 0.000 0.523 453 P HA -0.047 nan 4.420 nan 0.000 0.271 453 P C -0.319 177.041 177.300 0.100 0.000 1.228 453 P CA 0.191 63.353 63.100 0.103 0.000 0.797 453 P CB 0.754 32.504 31.700 0.083 0.000 0.914 454 I N 1.229 121.805 120.570 0.011 0.000 2.241 454 I HA 0.052 4.223 4.170 0.002 0.000 0.294 454 I C 1.635 177.760 176.117 0.014 0.000 1.145 454 I CA -0.374 60.894 61.300 -0.053 0.000 1.261 454 I CB -0.305 37.621 38.000 -0.123 0.000 1.475 454 I HN 0.317 nan 8.210 nan 0.000 0.533 455 Y N 5.289 125.579 120.300 -0.016 0.000 2.181 455 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 455 Y C 1.251 177.125 175.900 -0.044 0.000 1.146 455 Y CA 1.205 59.297 58.100 -0.013 0.000 1.164 455 Y CB 0.300 38.771 38.460 0.018 0.000 0.982 455 Y HN 0.567 nan 8.280 nan 0.000 0.515 456 S N -1.716 113.862 115.700 -0.204 0.000 2.669 456 S HA 0.412 4.883 4.470 0.002 0.000 0.266 456 S C -1.738 172.826 174.600 -0.060 0.000 1.149 456 S CA -0.243 57.779 58.200 -0.297 0.000 0.842 456 S CB 0.348 63.302 63.200 -0.410 0.000 1.160 456 S HN 0.647 nan 8.310 nan 0.000 0.487 457 H N -1.222 117.816 119.070 -0.053 0.000 2.981 457 H HA 0.658 5.215 4.556 0.002 0.000 0.327 457 H C -0.533 174.795 175.328 0.001 0.000 1.342 457 H CA -0.666 55.379 56.048 -0.006 0.000 1.123 457 H CB 0.910 30.668 29.762 -0.007 0.000 1.851 457 H HN 0.763 nan 8.280 nan 0.000 0.531 458 T N -0.610 114.018 114.554 0.124 0.000 2.824 458 T HA 0.258 4.609 4.350 0.002 0.000 0.277 458 T C -0.046 174.600 174.700 -0.091 0.000 0.975 458 T CA -0.991 61.131 62.100 0.037 0.000 0.966 458 T CB 1.541 70.432 68.868 0.038 0.000 1.054 458 T HN 0.555 nan 8.240 nan 0.000 0.533 459 E N 1.148 121.321 120.200 -0.044 0.000 2.129 459 E HA 0.294 4.645 4.350 0.002 0.000 0.268 459 E C 0.093 176.666 176.600 -0.044 0.000 0.900 459 E CA -0.531 55.822 56.400 -0.077 0.000 0.755 459 E CB 1.562 31.246 29.700 -0.026 0.000 1.117 459 E HN 0.515 nan 8.360 nan 0.000 0.410 460 R N 1.883 122.340 120.500 -0.071 0.000 2.655 460 R HA -0.090 4.252 4.340 0.002 0.000 0.266 460 R C 0.465 176.779 176.300 0.023 0.000 0.981 460 R CA 0.649 56.736 56.100 -0.021 0.000 1.098 460 R CB 0.172 30.450 30.300 -0.037 0.000 0.928 460 R HN 0.517 nan 8.270 nan 0.000 0.425 461 D N 2.316 122.766 120.400 0.082 0.000 2.304 461 D HA 0.079 4.721 4.640 0.002 0.000 0.247 461 D C -0.490 175.834 176.300 0.040 0.000 1.089 461 D CA -0.314 53.730 54.000 0.072 0.000 0.910 461 D CB 0.872 41.739 40.800 0.111 0.000 1.199 461 D HN 0.196 nan 8.370 nan 0.000 0.426 462 K N 1.151 121.558 120.400 0.013 0.000 2.368 462 K HA 0.130 4.451 4.320 0.002 0.000 0.282 462 K C -0.274 176.330 176.600 0.007 0.000 1.035 462 K CA -0.359 55.925 56.287 -0.005 0.000 0.973 462 K CB 0.678 33.168 32.500 -0.017 0.000 0.957 462 K HN 0.165 nan 8.250 nan 0.000 0.474 463 K N 3.858 124.274 120.400 0.026 0.000 2.211 463 K HA 0.237 4.559 4.320 0.002 0.000 0.275 463 K C -2.109 174.512 176.600 0.034 0.000 1.024 463 K CA -1.505 54.812 56.287 0.049 0.000 0.887 463 K CB 0.710 33.289 32.500 0.132 0.000 1.084 463 K HN 0.335 nan 8.250 nan 0.000 0.463 464 P HA 0.309 nan 4.420 nan 0.000 0.310 464 P C -0.260 177.041 177.300 0.002 0.000 1.309 464 P CA -0.327 62.772 63.100 -0.002 0.000 0.753 464 P CB 0.098 31.790 31.700 -0.014 0.000 1.491 465 G N -1.133 107.661 108.800 -0.010 0.000 2.781 465 G HA2 0.023 3.984 3.960 0.002 0.000 0.683 465 G HA3 0.023 3.984 3.960 0.002 0.000 0.683 465 G C -0.879 173.993 174.900 -0.045 0.000 1.390 465 G CA -0.264 44.828 45.100 -0.012 0.000 0.850 465 G HN 0.864 nan 8.290 nan 0.000 0.557 466 R N -0.610 119.870 120.500 -0.034 0.000 2.854 466 R HA 0.728 5.069 4.340 0.002 0.000 0.271 466 R C -0.364 175.920 176.300 -0.026 0.000 0.996 466 R CA -1.121 54.948 56.100 -0.051 0.000 0.961 466 R CB 1.071 31.373 30.300 0.003 0.000 1.182 466 R HN 0.567 nan 8.270 nan 0.000 0.479 467 H N 0.770 119.903 119.070 0.106 0.000 2.955 467 H HA 0.195 4.753 4.556 0.003 0.000 0.290 467 H C 0.307 175.701 175.328 0.109 0.000 1.047 467 H CA 0.540 56.663 56.048 0.126 0.000 1.484 467 H CB 1.051 30.893 29.762 0.135 0.000 1.501 467 H HN 0.825 nan 8.280 nan 0.000 0.521 468 G N 2.513 111.430 108.800 0.195 0.000 2.488 468 G HA2 0.535 4.496 3.960 0.002 0.000 0.318 468 G HA3 0.535 4.496 3.960 0.002 0.000 0.318 468 G C -1.041 173.771 174.900 -0.147 0.000 1.188 468 G CA -0.516 44.502 45.100 -0.136 0.000 0.944 468 G HN 0.534 nan 8.290 nan 0.000 0.495 469 F N -1.813 117.711 119.950 -0.710 0.000 2.765 469 F HA 0.586 5.114 4.527 0.002 0.000 0.313 469 F C -1.606 173.937 175.800 -0.427 0.000 1.136 469 F CA -1.774 55.971 58.000 -0.425 0.000 0.952 469 F CB 0.640 39.508 39.000 -0.221 0.000 1.268 469 F HN 0.463 nan 8.300 nan 0.000 0.441 470 I N 2.819 123.436 120.570 0.079 0.000 2.474 470 I HA 0.434 4.605 4.170 0.002 0.000 0.294 470 I C -0.957 175.226 176.117 0.111 0.000 1.005 470 I CA -0.778 60.551 61.300 0.048 0.000 1.113 470 I CB 1.973 39.996 38.000 0.040 0.000 1.289 470 I HN 0.711 nan 8.210 nan 0.000 0.436 471 N N 7.004 125.762 118.700 0.095 0.000 2.609 471 N HA 0.334 5.075 4.740 0.002 0.000 0.268 471 N C 0.486 175.987 175.510 -0.015 0.000 1.106 471 N CA -0.326 52.740 53.050 0.027 0.000 0.823 471 N CB 1.314 39.850 38.487 0.083 0.000 1.263 471 N HN 0.658 nan 8.380 nan 0.000 0.533 472 I N 2.145 122.647 120.570 -0.113 0.000 2.113 472 I HA -0.397 3.775 4.170 0.002 0.000 0.242 472 I C 2.318 178.452 176.117 0.029 0.000 1.064 472 I CA 1.812 63.047 61.300 -0.108 0.000 1.320 472 I CB -0.082 37.676 38.000 -0.403 0.000 1.028 472 I HN 0.680 nan 8.210 nan 0.000 0.406 473 E N 1.650 121.845 120.200 -0.009 0.000 2.035 473 E HA -0.342 4.010 4.350 0.002 0.000 0.204 473 E C 1.957 178.593 176.600 0.061 0.000 1.025 473 E CA 1.886 58.310 56.400 0.039 0.000 0.835 473 E CB -0.383 29.319 29.700 0.002 0.000 0.764 473 E HN 0.188 nan 8.360 nan 0.000 0.457 474 K N 0.719 121.145 120.400 0.043 0.000 2.525 474 K HA -0.035 4.286 4.320 0.002 0.000 0.192 474 K C -0.583 176.054 176.600 0.060 0.000 1.029 474 K CA 0.769 57.085 56.287 0.049 0.000 1.029 474 K CB -0.083 32.444 32.500 0.045 0.000 0.814 474 K HN 0.283 nan 8.250 nan 0.000 0.503 475 D N 0.416 120.861 120.400 0.076 0.000 2.705 475 D HA -0.236 4.406 4.640 0.002 0.000 0.240 475 D C -0.655 175.681 176.300 0.061 0.000 1.137 475 D CA 0.881 54.929 54.000 0.080 0.000 0.677 475 D CB -1.517 39.320 40.800 0.061 0.000 1.049 475 D HN 0.304 nan 8.370 nan 0.000 0.427 476 I N 0.856 121.463 120.570 0.061 0.000 2.410 476 I HA 0.407 4.579 4.170 0.002 0.000 0.286 476 I C 0.376 176.465 176.117 -0.047 0.000 1.009 476 I CA -0.685 60.634 61.300 0.032 0.000 1.111 476 I CB 1.615 39.688 38.000 0.122 0.000 1.262 476 I HN -0.086 nan 8.210 nan 0.000 0.443 477 I N 7.170 127.660 120.570 -0.133 0.000 2.439 477 I HA 0.471 4.642 4.170 0.002 0.000 0.283 477 I C -0.926 174.956 176.117 -0.392 0.000 1.023 477 I CA -0.658 60.505 61.300 -0.229 0.000 1.100 477 I CB 2.056 40.031 38.000 -0.041 0.000 1.238 477 I HN 0.183 nan 8.210 nan 0.000 0.445 478 V N 7.085 126.519 119.914 -0.799 0.000 2.760 478 V HA 0.578 4.700 4.120 0.002 0.000 0.309 478 V C -0.829 174.682 176.094 -0.972 0.000 1.077 478 V CA -0.504 61.352 62.300 -0.740 0.000 0.910 478 V CB 2.355 33.699 31.823 -0.798 0.000 1.008 478 V HN 0.497 nan 8.190 nan 0.000 0.424 479 F N 0.000 119.844 119.950 -0.176 0.000 2.286 479 F HA 0.000 4.528 4.527 0.002 0.000 0.279 479 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 479 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 479 F HN 0.000 nan 8.300 nan 0.000 0.574