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 1os1_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNGLTPQELE AYGISDVHDI VYNPSYDLLY QEELDPSLTG YERGVLTNLG DATA SEQUENCE AVAVDTGIFT GRSPKDKYIV RDDTTRDTFW WADKGKGKND NKPLSPETWQ DATA SEQUENCE HLKGLVTRQL SGKRLFVVDA FCGANPDTRL SVRFITEVAW QAHFVKNMFI DATA SEQUENCE RPSDEELAGF KPDFIVMNGA KCTNPQWKEQ GLNSENFVAF NLTERMQLIG DATA SEQUENCE GTWYGGEMKK GMFSMMNYLL PLKGIASMHC SANVGEKGDV AVFFGLSGTG DATA SEQUENCE KTTLSTDPKR RLIGDDEHGW DDDGVFNFEG GCYAKTIKLS KEAEPEIYNA DATA SEQUENCE IRRDALLENV TVREDGTIDF DDGSKTENTR VSYPIYHIDN IVKPVSKAGH DATA SEQUENCE ATKVIFLTAD AFGVLPPVSR LTADQTQYHF LSGFTAKLAG TERGITEPTP DATA SEQUENCE TFSACFGAAF LSLHPTQYAE VLVKRMQAAG AQAYLVNTGW NGTGKRISIK DATA SEQUENCE DTRAIIDAIL NGSLDNAETF TLPMFNLAIP TELPGVDTKI LDPRNTYASP DATA SEQUENCE EQWQEKAETL AKLFIDNFDK YTDTPAGAAL VAAGPKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.485 175.510 -0.042 0.000 1.280 4 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 4 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 5 N N -1.267 117.406 118.700 -0.044 0.000 8.283 5 N HA 0.557 5.268 4.740 -0.048 0.000 0.077 5 N C 1.244 176.729 175.510 -0.042 0.000 0.911 5 N CA 0.922 53.959 53.050 -0.021 0.000 1.422 5 N CB -1.139 37.352 38.487 0.006 0.000 1.096 5 N HN 2.033 nan 8.380 nan 0.000 1.432 6 G N -0.761 107.995 108.800 -0.073 0.000 3.548 6 G HA2 -0.052 3.879 3.960 -0.048 0.000 0.224 6 G HA3 -0.052 3.879 3.960 -0.048 0.000 0.224 6 G C 0.218 174.899 174.900 -0.366 0.000 1.351 6 G CA 1.263 46.245 45.100 -0.196 0.000 0.905 6 G HN 1.859 nan 8.290 nan 0.000 0.561 7 L N 2.262 123.258 121.223 -0.379 0.000 2.334 7 L HA 0.701 5.013 4.340 -0.048 0.000 0.275 7 L C 1.126 177.897 176.870 -0.165 0.000 1.036 7 L CA 0.288 54.941 54.840 -0.312 0.000 0.807 7 L CB 1.729 43.607 42.059 -0.302 0.000 1.231 7 L HN 0.653 nan 8.230 nan 0.000 0.438 8 T N 0.369 114.843 114.554 -0.135 0.000 2.882 8 T HA 0.379 4.701 4.350 -0.048 0.000 0.287 8 T C -2.033 172.610 174.700 -0.095 0.000 0.992 8 T CA -1.677 60.363 62.100 -0.100 0.000 1.076 8 T CB 1.164 69.980 68.868 -0.088 0.000 0.961 8 T HN 0.433 nan 8.240 nan 0.000 0.490 9 P HA -0.108 nan 4.420 nan 0.000 0.218 9 P C 1.331 178.577 177.300 -0.090 0.000 1.146 9 P CA 0.984 64.040 63.100 -0.074 0.000 0.813 9 P CB 0.045 31.709 31.700 -0.061 0.000 0.778 10 Q N -0.762 118.982 119.800 -0.093 0.000 2.297 10 Q HA -0.100 4.211 4.340 -0.048 0.000 0.204 10 Q C 1.876 177.784 176.000 -0.154 0.000 0.962 10 Q CA 1.026 56.765 55.803 -0.105 0.000 0.879 10 Q CB -0.502 28.186 28.738 -0.084 0.000 0.947 10 Q HN 0.421 nan 8.270 nan 0.000 0.462 11 E N -0.357 119.739 120.200 -0.173 0.000 2.158 11 E HA -0.106 4.215 4.350 -0.048 0.000 0.191 11 E C 1.174 177.491 176.600 -0.471 0.000 0.982 11 E CA 0.467 56.713 56.400 -0.256 0.000 0.823 11 E CB 0.137 29.729 29.700 -0.179 0.000 0.766 11 E HN 0.196 nan 8.360 nan 0.000 0.468 12 L N 1.084 122.118 121.223 -0.315 0.000 2.240 12 L HA -0.077 4.234 4.340 -0.048 0.000 0.211 12 L C 1.835 178.552 176.870 -0.255 0.000 1.106 12 L CA 1.406 56.075 54.840 -0.284 0.000 0.793 12 L CB -0.197 41.838 42.059 -0.039 0.000 0.927 12 L HN 0.039 nan 8.230 nan 0.000 0.446 13 E N -0.607 119.472 120.200 -0.201 0.000 2.204 13 E HA -0.189 4.132 4.350 -0.048 0.000 0.195 13 E C 2.210 178.720 176.600 -0.150 0.000 0.990 13 E CA 0.894 57.215 56.400 -0.132 0.000 0.821 13 E CB -0.115 29.524 29.700 -0.102 0.000 0.750 13 E HN 0.507 nan 8.360 nan 0.000 0.477 14 A N 0.485 123.139 122.820 -0.277 0.000 2.019 14 A HA -0.162 4.129 4.320 -0.048 0.000 0.219 14 A C 1.314 178.840 177.584 -0.097 0.000 1.164 14 A CA 1.036 52.937 52.037 -0.227 0.000 0.644 14 A CB -0.438 18.370 19.000 -0.320 0.000 0.805 14 A HN 0.251 nan 8.150 nan 0.000 0.449 15 Y N -1.174 119.115 120.300 -0.017 0.000 2.511 15 Y HA 0.352 4.873 4.550 -0.048 0.000 0.279 15 Y C 1.928 177.810 175.900 -0.029 0.000 1.157 15 Y CA -0.190 57.899 58.100 -0.018 0.000 1.300 15 Y CB -0.521 37.927 38.460 -0.020 0.000 1.052 15 Y HN 0.425 nan 8.280 nan 0.000 0.529 16 G N 0.124 108.969 108.800 0.074 0.000 2.179 16 G HA2 -0.240 3.691 3.960 -0.048 0.000 0.220 16 G HA3 -0.240 3.691 3.960 -0.048 0.000 0.220 16 G C 0.034 174.938 174.900 0.007 0.000 0.990 16 G CA -0.158 44.955 45.100 0.023 0.000 0.646 16 G HN 0.249 nan 8.290 nan 0.000 0.517 17 I N 2.483 123.067 120.570 0.023 0.000 2.395 17 I HA 0.514 4.655 4.170 -0.048 0.000 0.289 17 I C 0.911 177.016 176.117 -0.019 0.000 1.023 17 I CA -0.035 61.268 61.300 0.006 0.000 1.350 17 I CB 1.519 39.539 38.000 0.033 0.000 1.409 17 I HN 0.331 nan 8.210 nan 0.000 0.507 18 S N 2.216 117.901 115.700 -0.026 0.000 2.715 18 S HA 0.433 4.875 4.470 -0.048 0.000 0.307 18 S C -0.232 174.349 174.600 -0.032 0.000 1.119 18 S CA -0.757 57.424 58.200 -0.032 0.000 0.937 18 S CB 1.684 64.865 63.200 -0.031 0.000 1.150 18 S HN 0.692 nan 8.310 nan 0.000 0.521 19 D N -0.175 120.205 120.400 -0.033 0.000 2.733 19 D HA -0.129 4.482 4.640 -0.048 0.000 0.232 19 D C 0.311 176.590 176.300 -0.036 0.000 1.161 19 D CA 1.107 55.087 54.000 -0.032 0.000 0.653 19 D CB -1.931 38.853 40.800 -0.028 0.000 1.052 19 D HN 0.911 nan 8.370 nan 0.000 0.424 20 V N -3.707 116.183 119.914 -0.040 0.000 2.409 20 V HA 0.384 4.475 4.120 -0.048 0.000 0.270 20 V C 2.039 178.103 176.094 -0.050 0.000 1.019 20 V CA 0.809 63.082 62.300 -0.045 0.000 1.066 20 V CB -0.212 31.584 31.823 -0.044 0.000 1.021 20 V HN 0.449 nan 8.190 nan 0.000 0.476 21 H N 2.719 121.757 119.070 -0.053 0.000 2.270 21 H HA 0.032 4.559 4.556 -0.048 0.000 0.299 21 H C 0.985 176.277 175.328 -0.061 0.000 1.077 21 H CA 1.776 57.792 56.048 -0.052 0.000 1.294 21 H CB -0.037 29.696 29.762 -0.049 0.000 1.371 21 H HN 0.835 nan 8.280 nan 0.000 0.491 22 D N -0.864 119.486 120.400 -0.083 0.000 2.896 22 D HA 0.365 4.976 4.640 -0.048 0.000 0.241 22 D C -1.383 174.841 176.300 -0.127 0.000 1.188 22 D CA -0.638 53.306 54.000 -0.094 0.000 0.879 22 D CB 0.925 41.668 40.800 -0.095 0.000 1.553 22 D HN 0.261 nan 8.370 nan 0.000 0.515 23 I N 3.674 124.186 120.570 -0.096 0.000 2.354 23 I HA 0.291 4.432 4.170 -0.048 0.000 0.292 23 I C -0.196 175.884 176.117 -0.062 0.000 0.989 23 I CA -0.881 60.369 61.300 -0.084 0.000 1.188 23 I CB 1.461 39.436 38.000 -0.041 0.000 1.342 23 I HN 0.248 nan 8.210 nan 0.000 0.457 24 V N 7.896 127.753 119.914 -0.096 0.000 2.277 24 V HA 0.173 4.264 4.120 -0.048 0.000 0.269 24 V C -0.361 175.810 176.094 0.128 0.000 1.036 24 V CA -0.727 61.570 62.300 -0.005 0.000 0.821 24 V CB 0.563 32.351 31.823 -0.059 0.000 1.052 24 V HN 0.484 nan 8.190 nan 0.000 0.462 25 Y N 4.696 124.990 120.300 -0.010 0.000 2.335 25 Y HA 0.321 4.842 4.550 -0.048 0.000 0.331 25 Y C 1.016 176.906 175.900 -0.017 0.000 1.094 25 Y CA -0.774 57.318 58.100 -0.013 0.000 1.253 25 Y CB 0.437 38.879 38.460 -0.031 0.000 1.203 25 Y HN 0.778 nan 8.280 nan 0.000 0.508 26 N N 4.841 123.224 118.700 -0.528 0.000 2.684 26 N HA -0.180 4.531 4.740 -0.048 0.000 0.284 26 N C -2.769 172.607 175.510 -0.223 0.000 1.067 26 N CA 0.661 53.428 53.050 -0.472 0.000 0.791 26 N CB -0.764 37.307 38.487 -0.693 0.000 0.934 26 N HN 0.406 nan 8.380 nan 0.000 0.566 27 P HA 0.079 nan 4.420 nan 0.000 0.271 27 P C 0.072 177.279 177.300 -0.154 0.000 1.216 27 P CA -0.294 62.766 63.100 -0.067 0.000 0.776 27 P CB 0.802 32.513 31.700 0.018 0.000 0.881 28 S N 2.220 117.860 115.700 -0.101 0.000 2.608 28 S HA 0.078 4.519 4.470 -0.048 0.000 0.261 28 S C 1.011 175.523 174.600 -0.147 0.000 1.314 28 S CA -0.172 57.958 58.200 -0.116 0.000 0.992 28 S CB -0.061 63.130 63.200 -0.014 0.000 0.935 28 S HN 0.345 nan 8.310 nan 0.000 0.564 29 Y N 0.733 121.015 120.300 -0.030 0.000 2.293 29 Y HA -0.067 4.454 4.550 -0.048 0.000 0.291 29 Y C 2.218 178.097 175.900 -0.034 0.000 1.137 29 Y CA 1.517 59.575 58.100 -0.069 0.000 1.202 29 Y CB -0.464 37.985 38.460 -0.018 0.000 0.990 29 Y HN 0.652 nan 8.280 nan 0.000 0.537 30 D N -0.409 120.073 120.400 0.135 0.000 2.123 30 D HA -0.168 4.443 4.640 -0.048 0.000 0.200 30 D C 2.317 178.697 176.300 0.134 0.000 0.976 30 D CA 0.785 54.850 54.000 0.109 0.000 0.831 30 D CB -0.341 40.499 40.800 0.068 0.000 0.974 30 D HN 0.279 nan 8.370 nan 0.000 0.469 31 L N 0.783 122.058 121.223 0.086 0.000 2.056 31 L HA -0.103 4.208 4.340 -0.048 0.000 0.207 31 L C 2.399 179.322 176.870 0.088 0.000 1.078 31 L CA 0.787 55.680 54.840 0.089 0.000 0.749 31 L CB -0.233 41.868 42.059 0.070 0.000 0.901 31 L HN 0.041 nan 8.230 nan 0.000 0.433 32 L N -1.464 119.778 121.223 0.032 0.000 2.046 32 L HA -0.299 4.012 4.340 -0.048 0.000 0.208 32 L C 2.541 179.455 176.870 0.073 0.000 1.077 32 L CA 1.409 56.236 54.840 -0.022 0.000 0.747 32 L CB -0.767 41.172 42.059 -0.199 0.000 0.896 32 L HN 0.246 nan 8.230 nan 0.000 0.432 33 Y N 0.712 121.007 120.300 -0.008 0.000 2.128 33 Y HA -0.355 4.166 4.550 -0.048 0.000 0.284 33 Y C 2.858 178.789 175.900 0.053 0.000 1.154 33 Y CA 2.133 60.257 58.100 0.040 0.000 1.149 33 Y CB -0.224 38.266 38.460 0.050 0.000 0.976 33 Y HN 0.190 nan 8.280 nan 0.000 0.505 34 Q N -0.121 119.789 119.800 0.182 0.000 2.084 34 Q HA -0.207 4.104 4.340 -0.048 0.000 0.202 34 Q C 2.033 178.061 176.000 0.045 0.000 0.978 34 Q CA 1.734 57.593 55.803 0.094 0.000 0.844 34 Q CB -0.094 28.724 28.738 0.134 0.000 0.898 34 Q HN 0.507 nan 8.270 nan 0.000 0.426 35 E N 0.694 120.937 120.200 0.073 0.000 2.051 35 E HA -0.203 4.118 4.350 -0.048 0.000 0.192 35 E C 1.824 178.460 176.600 0.060 0.000 0.991 35 E CA 1.405 57.856 56.400 0.085 0.000 0.799 35 E CB -0.051 29.700 29.700 0.085 0.000 0.748 35 E HN 0.537 nan 8.360 nan 0.000 0.449 36 E N 0.295 120.517 120.200 0.037 0.000 2.208 36 E HA -0.055 4.266 4.350 -0.048 0.000 0.193 36 E C 1.824 178.422 176.600 -0.004 0.000 0.988 36 E CA 0.403 56.838 56.400 0.057 0.000 0.828 36 E CB 0.046 29.801 29.700 0.092 0.000 0.763 36 E HN 0.165 nan 8.360 nan 0.000 0.478 37 L N 1.201 122.372 121.223 -0.087 0.000 2.611 37 L HA 0.075 4.386 4.340 -0.048 0.000 0.229 37 L C 0.548 177.392 176.870 -0.044 0.000 1.137 37 L CA -0.401 54.370 54.840 -0.114 0.000 0.901 37 L CB 0.091 41.992 42.059 -0.263 0.000 1.098 37 L HN 0.006 nan 8.230 nan 0.000 0.456 38 D N 1.456 121.856 120.400 -0.000 0.000 2.451 38 D HA -0.016 4.595 4.640 -0.048 0.000 0.254 38 D C -1.469 174.843 176.300 0.020 0.000 1.204 38 D CA -1.432 52.582 54.000 0.024 0.000 0.896 38 D CB 1.415 42.247 40.800 0.054 0.000 1.136 38 D HN -0.043 nan 8.370 nan 0.000 0.499 39 P HA -0.131 nan 4.420 nan 0.000 0.220 39 P C 0.934 178.244 177.300 0.015 0.000 1.144 39 P CA 1.065 64.171 63.100 0.009 0.000 0.800 39 P CB 0.128 31.833 31.700 0.008 0.000 0.772 40 S N -2.222 113.493 115.700 0.025 0.000 2.593 40 S HA 0.087 4.528 4.470 -0.048 0.000 0.217 40 S C 0.689 175.311 174.600 0.037 0.000 0.966 40 S CA -0.150 58.067 58.200 0.027 0.000 0.914 40 S CB -0.935 62.283 63.200 0.030 0.000 0.776 40 S HN 0.028 nan 8.310 nan 0.000 0.523 41 L N 2.926 124.176 121.223 0.045 0.000 2.439 41 L HA 0.367 4.679 4.340 -0.048 0.000 0.269 41 L C 0.679 177.573 176.870 0.039 0.000 1.179 41 L CA -0.073 54.805 54.840 0.063 0.000 0.828 41 L CB 0.910 43.021 42.059 0.088 0.000 1.106 41 L HN 0.385 nan 8.230 nan 0.000 0.467 42 T N -0.788 113.790 114.554 0.040 0.000 2.883 42 T HA 0.759 5.080 4.350 -0.048 0.000 0.296 42 T C 0.194 174.873 174.700 -0.035 0.000 1.117 42 T CA -0.095 62.002 62.100 -0.005 0.000 1.006 42 T CB 1.962 70.824 68.868 -0.010 0.000 1.191 42 T HN 1.016 nan 8.240 nan 0.000 0.508 43 G N 0.922 109.636 108.800 -0.143 0.000 2.527 43 G HA2 -0.277 3.654 3.960 -0.048 0.000 0.268 43 G HA3 -0.277 3.654 3.960 -0.048 0.000 0.268 43 G C 0.127 174.799 174.900 -0.380 0.000 1.175 43 G CA 0.552 45.443 45.100 -0.348 0.000 0.962 43 G HN 0.915 nan 8.290 nan 0.000 0.560 44 Y N 2.127 122.298 120.300 -0.215 0.000 2.529 44 Y HA 0.255 4.776 4.550 -0.048 0.000 0.290 44 Y C 2.727 178.718 175.900 0.153 0.000 1.177 44 Y CA 1.333 59.253 58.100 -0.299 0.000 1.305 44 Y CB 0.005 37.849 38.460 -1.027 0.000 1.047 44 Y HN 0.598 nan 8.280 nan 0.000 0.522 45 E N 0.250 120.659 120.200 0.348 0.000 2.285 45 E HA -0.023 4.298 4.350 -0.048 0.000 0.194 45 E C 0.456 177.294 176.600 0.396 0.000 0.997 45 E CA 0.075 56.774 56.400 0.499 0.000 0.845 45 E CB 0.060 29.961 29.700 0.335 0.000 0.782 45 E HN 0.341 nan 8.360 nan 0.000 0.491 46 R N 1.089 121.715 120.500 0.210 0.000 2.489 46 R HA 0.206 4.518 4.340 -0.048 0.000 0.287 46 R C 0.270 176.613 176.300 0.072 0.000 1.053 46 R CA 0.036 56.202 56.100 0.111 0.000 1.036 46 R CB 0.708 31.026 30.300 0.031 0.000 0.966 46 R HN -0.017 nan 8.270 nan 0.000 0.432 47 G N 1.038 109.865 108.800 0.046 0.000 2.420 47 G HA2 0.478 4.409 3.960 -0.048 0.000 0.331 47 G HA3 0.478 4.409 3.960 -0.048 0.000 0.331 47 G C -1.337 173.541 174.900 -0.037 0.000 1.168 47 G CA -0.475 44.620 45.100 -0.008 0.000 0.936 47 G HN 0.415 nan 8.290 nan 0.000 0.479 48 V N 2.616 122.498 119.914 -0.053 0.000 2.769 48 V HA 0.729 4.820 4.120 -0.048 0.000 0.312 48 V C -0.941 175.124 176.094 -0.048 0.000 1.061 48 V CA -1.028 61.240 62.300 -0.052 0.000 0.931 48 V CB 1.792 33.583 31.823 -0.054 0.000 1.010 48 V HN 0.704 nan 8.190 nan 0.000 0.433 49 L N 6.256 127.454 121.223 -0.041 0.000 2.276 49 L HA 0.705 5.016 4.340 -0.048 0.000 0.286 49 L C 0.488 177.355 176.870 -0.005 0.000 1.061 49 L CA 0.687 55.519 54.840 -0.014 0.000 0.807 49 L CB 1.495 43.550 42.059 -0.008 0.000 1.177 49 L HN 0.988 nan 8.230 nan 0.000 0.429 50 T N 0.599 115.156 114.554 0.005 0.000 2.912 50 T HA 0.266 4.588 4.350 -0.048 0.000 0.280 50 T C 1.116 175.823 174.700 0.011 0.000 0.989 50 T CA -0.252 61.840 62.100 -0.012 0.000 0.995 50 T CB 0.713 69.558 68.868 -0.039 0.000 1.077 50 T HN 0.674 nan 8.240 nan 0.000 0.531 51 N N 0.626 119.328 118.700 0.004 0.000 2.520 51 N HA -0.076 4.635 4.740 -0.048 0.000 0.185 51 N C 1.317 176.846 175.510 0.032 0.000 1.068 51 N CA 0.659 53.722 53.050 0.021 0.000 0.911 51 N CB -0.491 38.009 38.487 0.022 0.000 0.961 51 N HN 0.688 nan 8.380 nan 0.000 0.446 52 L N -0.891 120.348 121.223 0.027 0.000 2.592 52 L HA 0.256 4.567 4.340 -0.048 0.000 0.227 52 L C 1.547 178.432 176.870 0.025 0.000 1.127 52 L CA 0.450 55.302 54.840 0.021 0.000 0.884 52 L CB -0.200 41.856 42.059 -0.006 0.000 1.065 52 L HN 0.375 nan 8.230 nan 0.000 0.457 53 G N 0.082 108.912 108.800 0.050 0.000 2.241 53 G HA2 -0.289 3.643 3.960 -0.048 0.000 0.244 53 G HA3 -0.289 3.643 3.960 -0.048 0.000 0.244 53 G C 0.436 175.415 174.900 0.132 0.000 0.998 53 G CA 0.036 45.186 45.100 0.083 0.000 0.621 53 G HN 0.485 nan 8.290 nan 0.000 0.519 54 A N 0.048 122.926 122.820 0.097 0.000 2.340 54 A HA 0.754 5.045 4.320 -0.048 0.000 0.268 54 A C 0.476 178.127 177.584 0.110 0.000 1.100 54 A CA 0.193 52.303 52.037 0.123 0.000 0.803 54 A CB 1.253 20.303 19.000 0.083 0.000 1.043 54 A HN 1.103 nan 8.150 nan 0.000 0.488 55 V N 1.084 121.080 119.914 0.137 0.000 2.567 55 V HA 0.563 4.654 4.120 -0.048 0.000 0.289 55 V C 0.691 176.791 176.094 0.009 0.000 1.049 55 V CA 0.187 62.527 62.300 0.068 0.000 0.969 55 V CB 1.218 33.097 31.823 0.094 0.000 0.995 55 V HN 1.140 nan 8.190 nan 0.000 0.471 56 A N 4.613 127.406 122.820 -0.046 0.000 2.350 56 A HA 0.913 5.204 4.320 -0.048 0.000 0.324 56 A C -0.572 176.915 177.584 -0.162 0.000 1.118 56 A CA -0.497 51.480 52.037 -0.099 0.000 0.783 56 A CB 1.760 20.702 19.000 -0.097 0.000 1.236 56 A HN 1.233 nan 8.150 nan 0.000 0.457 57 V N -1.014 118.738 119.914 -0.271 0.000 3.126 57 V HA 0.769 4.860 4.120 -0.048 0.000 0.314 57 V C -1.034 174.858 176.094 -0.337 0.000 1.138 57 V CA -0.879 61.175 62.300 -0.409 0.000 1.034 57 V CB 2.104 33.350 31.823 -0.962 0.000 1.075 57 V HN 0.790 nan 8.190 nan 0.000 0.442 58 D N 1.267 121.510 120.400 -0.263 0.000 2.425 58 D HA 0.345 4.956 4.640 -0.048 0.000 0.240 58 D C 0.887 177.084 176.300 -0.172 0.000 1.080 58 D CA 0.289 54.207 54.000 -0.136 0.000 0.836 58 D CB 2.194 43.008 40.800 0.024 0.000 1.125 58 D HN 0.960 nan 8.370 nan 0.000 0.525 59 T N 0.811 115.260 114.554 -0.175 0.000 3.194 59 T HA 0.408 4.729 4.350 -0.048 0.000 0.251 59 T C 1.149 175.650 174.700 -0.331 0.000 1.132 59 T CA 0.450 62.530 62.100 -0.033 0.000 1.028 59 T CB -0.122 68.872 68.868 0.209 0.000 0.976 59 T HN 0.671 nan 8.240 nan 0.000 0.535 60 G N 1.670 110.009 108.800 -0.768 0.000 2.498 60 G HA2 -0.230 3.701 3.960 -0.048 0.000 0.245 60 G HA3 -0.230 3.701 3.960 -0.048 0.000 0.245 60 G C 0.308 174.942 174.900 -0.442 0.000 1.204 60 G CA -0.197 44.163 45.100 -1.233 0.000 0.933 60 G HN 0.285 nan 8.290 nan 0.000 0.574 61 I N 0.872 121.249 120.570 -0.322 0.000 2.226 61 I HA 0.141 4.282 4.170 -0.048 0.000 0.245 61 I C 1.465 177.397 176.117 -0.309 0.000 1.100 61 I CA 1.134 62.270 61.300 -0.274 0.000 1.374 61 I CB -0.438 37.367 38.000 -0.325 0.000 1.057 61 I HN 0.259 nan 8.210 nan 0.000 0.413 62 F N 1.100 121.001 119.950 -0.083 0.000 2.434 62 F HA 0.176 4.674 4.527 -0.049 0.000 0.358 62 F C 1.360 177.112 175.800 -0.079 0.000 1.136 62 F CA -0.255 57.710 58.000 -0.059 0.000 1.157 62 F CB 0.050 39.069 39.000 0.031 0.000 1.167 62 F HN -0.040 nan 8.300 nan 0.000 0.539 63 T N -0.671 113.842 114.554 -0.068 0.000 3.176 63 T HA 0.598 4.919 4.350 -0.048 0.000 0.263 63 T C 0.497 174.909 174.700 -0.480 0.000 1.021 63 T CA -0.107 61.918 62.100 -0.125 0.000 0.905 63 T CB -0.029 68.789 68.868 -0.083 0.000 1.057 63 T HN 0.701 nan 8.240 nan 0.000 0.558 64 G N 0.385 108.684 108.800 -0.836 0.000 2.488 64 G HA2 0.528 4.459 3.960 -0.048 0.000 0.301 64 G HA3 0.528 4.459 3.960 -0.048 0.000 0.301 64 G C -1.461 173.041 174.900 -0.664 0.000 1.339 64 G CA -1.289 43.195 45.100 -1.027 0.000 0.803 64 G HN 0.237 nan 8.290 nan 0.000 0.482 65 R N -0.391 119.994 120.500 -0.193 0.000 2.641 65 R HA 0.481 4.792 4.340 -0.048 0.000 0.269 65 R C -0.168 176.201 176.300 0.115 0.000 1.074 65 R CA 0.031 56.206 56.100 0.126 0.000 1.133 65 R CB 1.153 31.616 30.300 0.271 0.000 1.029 65 R HN 0.301 nan 8.270 nan 0.000 0.488 66 S N 2.345 118.134 115.700 0.149 0.000 2.269 66 S HA 0.259 4.700 4.470 -0.048 0.000 0.194 66 S C -1.910 172.746 174.600 0.094 0.000 1.547 66 S CA -1.827 56.458 58.200 0.143 0.000 1.186 66 S CB 0.719 64.034 63.200 0.193 0.000 1.069 66 S HN 0.390 nan 8.310 nan 0.000 0.473 67 P HA -0.102 nan 4.420 nan 0.000 0.217 67 P C 0.823 178.105 177.300 -0.029 0.000 1.148 67 P CA 1.134 64.244 63.100 0.017 0.000 0.828 67 P CB 0.157 31.847 31.700 -0.017 0.000 0.783 68 K N -0.909 119.482 120.400 -0.015 0.000 2.362 68 K HA -0.067 4.224 4.320 -0.048 0.000 0.200 68 K C 0.758 177.318 176.600 -0.066 0.000 1.046 68 K CA 0.900 57.163 56.287 -0.040 0.000 0.952 68 K CB -0.229 32.275 32.500 0.005 0.000 0.753 68 K HN 0.187 nan 8.250 nan 0.000 0.466 69 D N 0.683 121.077 120.400 -0.009 0.000 2.368 69 D HA -0.006 4.605 4.640 -0.048 0.000 0.218 69 D C -0.241 176.089 176.300 0.049 0.000 1.112 69 D CA 0.205 54.259 54.000 0.090 0.000 0.834 69 D CB 0.390 41.270 40.800 0.132 0.000 0.953 69 D HN 0.050 nan 8.370 nan 0.000 0.505 70 K N 0.959 121.277 120.400 -0.136 0.000 2.276 70 K HA 0.235 4.526 4.320 -0.048 0.000 0.285 70 K C -1.281 175.167 176.600 -0.253 0.000 1.062 70 K CA -0.206 56.084 56.287 0.005 0.000 0.918 70 K CB 0.430 32.989 32.500 0.099 0.000 1.055 70 K HN -0.209 nan 8.250 nan 0.000 0.477 71 Y N 3.404 123.893 120.300 0.315 0.000 2.477 71 Y HA 0.456 4.978 4.550 -0.048 0.000 0.347 71 Y C -0.622 175.481 175.900 0.339 0.000 0.981 71 Y CA -1.059 57.207 58.100 0.275 0.000 1.033 71 Y CB 1.556 40.151 38.460 0.224 0.000 1.245 71 Y HN 0.345 nan 8.280 nan 0.000 0.455 72 I N 2.137 122.941 120.570 0.390 0.000 2.498 72 I HA 0.361 4.502 4.170 -0.048 0.000 0.290 72 I C -0.742 175.506 176.117 0.218 0.000 1.032 72 I CA -0.769 60.652 61.300 0.201 0.000 1.073 72 I CB 1.834 39.664 38.000 -0.284 0.000 1.251 72 I HN 0.267 nan 8.210 nan 0.000 0.426 73 V N 5.874 125.828 119.914 0.067 0.000 2.529 73 V HA 0.119 4.210 4.120 -0.048 0.000 0.292 73 V C 0.629 176.745 176.094 0.037 0.000 1.028 73 V CA -0.209 62.087 62.300 -0.007 0.000 1.074 73 V CB 0.322 32.015 31.823 -0.216 0.000 0.958 73 V HN 0.629 nan 8.190 nan 0.000 0.481 74 R N 4.230 124.688 120.500 -0.071 0.000 2.196 74 R HA 0.431 4.742 4.340 -0.048 0.000 0.340 74 R C -0.574 175.668 176.300 -0.096 0.000 1.043 74 R CA -0.266 55.728 56.100 -0.177 0.000 0.883 74 R CB 0.321 30.216 30.300 -0.675 0.000 1.078 74 R HN 0.990 nan 8.270 nan 0.000 0.462 75 D N 1.029 121.424 120.400 -0.009 0.000 2.867 75 D HA 0.161 4.773 4.640 -0.048 0.000 0.308 75 D C -0.226 176.096 176.300 0.036 0.000 1.202 75 D CA -0.681 53.310 54.000 -0.015 0.000 1.035 75 D CB 0.194 40.968 40.800 -0.043 0.000 1.427 75 D HN 0.171 nan 8.370 nan 0.000 0.570 76 D N -1.224 119.193 120.400 0.028 0.000 2.350 76 D HA -0.009 4.602 4.640 -0.048 0.000 0.216 76 D C 1.276 177.627 176.300 0.085 0.000 0.968 76 D CA 1.193 55.225 54.000 0.053 0.000 0.894 76 D CB -0.113 40.708 40.800 0.035 0.000 0.909 76 D HN 0.387 nan 8.370 nan 0.000 0.520 77 T N -1.256 113.349 114.554 0.085 0.000 2.939 77 T HA -0.053 4.268 4.350 -0.048 0.000 0.254 77 T C 2.010 176.826 174.700 0.193 0.000 1.041 77 T CA 1.510 63.681 62.100 0.119 0.000 1.142 77 T CB -0.032 68.882 68.868 0.078 0.000 0.874 77 T HN 0.292 nan 8.240 nan 0.000 0.452 78 T N -0.233 114.440 114.554 0.197 0.000 3.037 78 T HA 0.218 4.539 4.350 -0.048 0.000 0.251 78 T C 1.917 176.942 174.700 0.542 0.000 1.079 78 T CA -0.208 62.076 62.100 0.307 0.000 1.067 78 T CB 0.066 69.023 68.868 0.148 0.000 0.948 78 T HN -0.058 nan 8.240 nan 0.000 0.496 79 R N 2.253 123.015 120.500 0.438 0.000 2.143 79 R HA -0.147 4.164 4.340 -0.048 0.000 0.239 79 R C 1.046 177.655 176.300 0.516 0.000 1.126 79 R CA 2.304 58.662 56.100 0.430 0.000 0.927 79 R CB -0.887 29.518 30.300 0.176 0.000 0.860 79 R HN 0.459 nan 8.270 nan 0.000 0.433 80 D N -1.318 119.284 120.400 0.336 0.000 2.339 80 D HA 0.015 4.626 4.640 -0.048 0.000 0.217 80 D C 1.325 177.779 176.300 0.256 0.000 1.050 80 D CA 0.963 55.125 54.000 0.271 0.000 0.856 80 D CB 0.513 41.416 40.800 0.171 0.000 0.922 80 D HN 0.484 nan 8.370 nan 0.000 0.518 81 T N -2.805 111.936 114.554 0.312 0.000 2.999 81 T HA 0.133 4.454 4.350 -0.048 0.000 0.247 81 T C 0.757 175.600 174.700 0.238 0.000 1.012 81 T CA -0.368 61.888 62.100 0.261 0.000 1.048 81 T CB -0.033 69.027 68.868 0.319 0.000 1.020 81 T HN -0.132 nan 8.240 nan 0.000 0.478 82 F N 1.493 121.440 119.950 -0.005 0.000 2.450 82 F HA 0.410 4.909 4.527 -0.047 0.000 0.339 82 F C 0.034 175.637 175.800 -0.328 0.000 1.146 82 F CA -1.293 56.489 58.000 -0.362 0.000 1.267 82 F CB 0.628 38.910 39.000 -1.195 0.000 1.178 82 F HN 0.229 nan 8.300 nan 0.000 0.585 83 W N 6.861 127.970 121.300 -0.319 0.000 2.226 83 W HA 0.274 4.906 4.660 -0.046 0.000 0.379 83 W C -1.382 175.127 176.519 -0.017 0.000 0.923 83 W CA -1.831 55.462 57.345 -0.087 0.000 1.524 83 W CB -0.503 28.921 29.460 -0.060 0.000 1.552 83 W HN 0.369 nan 8.180 nan 0.000 0.337 84 W N 3.978 125.413 121.300 0.225 0.000 2.216 84 W HA 0.352 4.983 4.660 -0.048 0.000 0.326 84 W C 1.468 177.899 176.519 -0.146 0.000 1.319 84 W CA 0.014 57.394 57.345 0.057 0.000 1.213 84 W CB 0.610 30.125 29.460 0.090 0.000 1.171 84 W HN 0.499 nan 8.180 nan 0.000 0.557 85 A N 1.970 124.839 122.820 0.081 0.000 2.019 85 A HA -0.220 4.072 4.320 -0.048 0.000 0.219 85 A C 1.614 179.195 177.584 -0.004 0.000 1.164 85 A CA 1.829 53.811 52.037 -0.092 0.000 0.644 85 A CB -0.510 18.442 19.000 -0.079 0.000 0.805 85 A HN 0.722 nan 8.150 nan 0.000 0.449 86 D N -1.707 118.744 120.400 0.084 0.000 2.342 86 D HA 0.162 4.773 4.640 -0.048 0.000 0.221 86 D C 0.730 177.074 176.300 0.073 0.000 1.101 86 D CA 0.198 54.231 54.000 0.054 0.000 0.837 86 D CB 0.193 41.010 40.800 0.028 0.000 0.938 86 D HN 0.146 nan 8.370 nan 0.000 0.508 87 K N 0.524 121.001 120.400 0.128 0.000 2.660 87 K HA 0.556 4.848 4.320 -0.048 0.000 0.262 87 K C 1.023 177.698 176.600 0.125 0.000 0.981 87 K CA -0.095 56.280 56.287 0.147 0.000 1.532 87 K CB -0.553 32.096 32.500 0.249 0.000 2.490 87 K HN 0.052 nan 8.250 nan 0.000 0.886 88 G N 1.442 110.337 108.800 0.160 0.000 2.684 88 G HA2 0.079 4.010 3.960 -0.048 0.000 0.255 88 G HA3 0.079 4.010 3.960 -0.048 0.000 0.255 88 G C -0.912 174.079 174.900 0.153 0.000 1.219 88 G CA -0.370 44.809 45.100 0.131 0.000 0.901 88 G HN 0.453 nan 8.290 nan 0.000 0.548 89 K N -0.344 120.116 120.400 0.101 0.000 2.438 89 K HA 0.168 4.459 4.320 -0.048 0.000 0.270 89 K C 0.018 176.738 176.600 0.200 0.000 1.095 89 K CA 0.880 57.212 56.287 0.075 0.000 1.174 89 K CB -0.631 31.864 32.500 -0.009 0.000 0.830 89 K HN 1.283 nan 8.250 nan 0.000 0.487 90 G N 4.186 113.079 108.800 0.154 0.000 2.667 90 G HA2 -0.018 3.913 3.960 -0.048 0.000 0.244 90 G HA3 -0.018 3.913 3.960 -0.048 0.000 0.244 90 G C -0.978 173.898 174.900 -0.041 0.000 3.242 90 G CA -1.062 44.204 45.100 0.276 0.000 0.634 90 G HN 0.601 nan 8.290 nan 0.000 0.410 91 K N 1.266 121.649 120.400 -0.027 0.000 2.382 91 K HA 0.265 4.556 4.320 -0.048 0.000 0.286 91 K C -0.068 176.372 176.600 -0.267 0.000 1.062 91 K CA -0.125 56.095 56.287 -0.111 0.000 1.000 91 K CB 0.419 32.892 32.500 -0.045 0.000 0.954 91 K HN 0.829 nan 8.250 nan 0.000 0.470 92 N N 0.400 118.866 118.700 -0.390 0.000 2.823 92 N HA 0.203 4.914 4.740 -0.048 0.000 0.251 92 N C -1.000 174.312 175.510 -0.329 0.000 1.392 92 N CA -0.820 51.916 53.050 -0.523 0.000 0.864 92 N CB 0.904 38.653 38.487 -1.231 0.000 1.481 92 N HN 0.214 nan 8.380 nan 0.000 0.508 93 D N -0.634 119.606 120.400 -0.267 0.000 2.325 93 D HA 0.067 4.679 4.640 -0.048 0.000 0.225 93 D C -0.537 175.692 176.300 -0.119 0.000 1.096 93 D CA 0.235 54.134 54.000 -0.169 0.000 0.844 93 D CB -0.538 40.182 40.800 -0.132 0.000 0.925 93 D HN 0.555 nan 8.370 nan 0.000 0.513 94 N N 1.486 120.116 118.700 -0.117 0.000 3.178 94 N HA 0.038 4.749 4.740 -0.048 0.000 0.300 94 N C -0.297 175.314 175.510 0.168 0.000 1.242 94 N CA -0.005 53.058 53.050 0.023 0.000 1.192 94 N CB 0.296 38.808 38.487 0.042 0.000 1.463 94 N HN -0.088 nan 8.380 nan 0.000 0.539 95 K N 2.327 122.783 120.400 0.093 0.000 2.379 95 K HA 0.149 4.440 4.320 -0.048 0.000 0.284 95 K C -2.156 174.651 176.600 0.345 0.000 1.044 95 K CA -1.486 54.896 56.287 0.159 0.000 0.974 95 K CB 0.524 33.005 32.500 -0.031 0.000 0.962 95 K HN 0.199 nan 8.250 nan 0.000 0.474 96 P HA 0.039 nan 4.420 nan 0.000 0.271 96 P C -1.030 176.346 177.300 0.126 0.000 1.216 96 P CA -0.352 62.770 63.100 0.037 0.000 0.776 96 P CB 0.806 32.281 31.700 -0.375 0.000 0.881 97 L N 2.491 123.762 121.223 0.080 0.000 2.401 97 L HA 0.430 4.741 4.340 -0.048 0.000 0.266 97 L C -0.111 176.758 176.870 -0.001 0.000 0.991 97 L CA -0.479 54.400 54.840 0.065 0.000 0.818 97 L CB 2.082 44.232 42.059 0.153 0.000 1.321 97 L HN 0.462 nan 8.230 nan 0.000 0.413 98 S N 2.974 118.668 115.700 -0.010 0.000 2.584 98 S HA 0.473 4.914 4.470 -0.048 0.000 0.273 98 S C -2.128 172.501 174.600 0.050 0.000 1.311 98 S CA -0.904 57.289 58.200 -0.012 0.000 1.034 98 S CB 1.051 64.236 63.200 -0.025 0.000 0.939 98 S HN 0.602 nan 8.310 nan 0.000 0.513 99 P HA -0.053 nan 4.420 nan 0.000 0.218 99 P C 0.993 178.388 177.300 0.160 0.000 1.149 99 P CA 1.023 64.177 63.100 0.089 0.000 0.817 99 P CB 0.091 31.806 31.700 0.025 0.000 0.785 100 E N -1.064 119.182 120.200 0.077 0.000 2.017 100 E HA -0.127 4.194 4.350 -0.048 0.000 0.193 100 E C 2.002 178.634 176.600 0.052 0.000 0.997 100 E CA 1.732 58.164 56.400 0.053 0.000 0.804 100 E CB -1.458 28.246 29.700 0.006 0.000 0.757 100 E HN 0.169 nan 8.360 nan 0.000 0.448 101 T N 0.940 115.510 114.554 0.026 0.000 2.833 101 T HA -0.175 4.146 4.350 -0.048 0.000 0.269 101 T C 1.328 176.039 174.700 0.017 0.000 1.054 101 T CA 1.146 63.238 62.100 -0.013 0.000 1.135 101 T CB -0.369 68.456 68.868 -0.072 0.000 0.869 101 T HN 0.406 nan 8.240 nan 0.000 0.466 102 W N 2.106 123.357 121.300 -0.082 0.000 2.355 102 W HA -0.174 4.457 4.660 -0.048 0.000 0.309 102 W C 1.759 178.232 176.519 -0.075 0.000 1.206 102 W CA 1.175 58.468 57.345 -0.085 0.000 1.284 102 W CB -0.446 28.983 29.460 -0.052 0.000 1.145 102 W HN 0.337 nan 8.180 nan 0.000 0.502 103 Q N -0.781 118.990 119.800 -0.048 0.000 2.170 103 Q HA -0.298 4.013 4.340 -0.048 0.000 0.203 103 Q C 2.116 177.997 176.000 -0.198 0.000 0.976 103 Q CA 2.121 57.839 55.803 -0.143 0.000 0.858 103 Q CB -0.543 28.219 28.738 0.041 0.000 0.907 103 Q HN 0.467 nan 8.270 nan 0.000 0.433 104 H N 0.481 119.418 119.070 -0.223 0.000 2.326 104 H HA -0.047 4.480 4.556 -0.048 0.000 0.301 104 H C 1.777 176.911 175.328 -0.323 0.000 1.081 104 H CA 1.390 57.306 56.048 -0.219 0.000 1.334 104 H CB -0.058 29.597 29.762 -0.177 0.000 1.385 104 H HN 0.110 nan 8.280 nan 0.000 0.504 105 L N 0.235 121.180 121.223 -0.463 0.000 2.046 105 L HA -0.161 4.150 4.340 -0.048 0.000 0.208 105 L C 2.668 179.167 176.870 -0.618 0.000 1.077 105 L CA 1.725 56.137 54.840 -0.714 0.000 0.747 105 L CB -0.456 41.062 42.059 -0.901 0.000 0.896 105 L HN 0.299 nan 8.230 nan 0.000 0.432 106 K N 0.364 120.334 120.400 -0.717 0.000 2.097 106 K HA -0.156 4.135 4.320 -0.048 0.000 0.206 106 K C 2.053 178.443 176.600 -0.350 0.000 1.049 106 K CA 1.415 57.342 56.287 -0.600 0.000 0.933 106 K CB -0.283 31.795 32.500 -0.704 0.000 0.717 106 K HN 0.332 nan 8.250 nan 0.000 0.442 107 G N 1.199 109.796 108.800 -0.337 0.000 2.422 107 G HA2 -0.219 3.712 3.960 -0.048 0.000 0.218 107 G HA3 -0.219 3.712 3.960 -0.048 0.000 0.218 107 G C 1.465 176.224 174.900 -0.234 0.000 1.146 107 G CA 0.692 45.643 45.100 -0.248 0.000 0.769 107 G HN 0.207 nan 8.290 nan 0.000 0.547 108 L N 0.118 121.159 121.223 -0.304 0.000 2.027 108 L HA -0.076 4.235 4.340 -0.048 0.000 0.206 108 L C 2.997 179.807 176.870 -0.100 0.000 1.074 108 L CA 0.550 55.271 54.840 -0.199 0.000 0.745 108 L CB -0.460 41.479 42.059 -0.199 0.000 0.898 108 L HN 0.096 nan 8.230 nan 0.000 0.433 109 V N -0.304 119.554 119.914 -0.094 0.000 2.358 109 V HA -0.249 3.842 4.120 -0.048 0.000 0.246 109 V C 2.731 178.775 176.094 -0.084 0.000 1.047 109 V CA 2.245 64.504 62.300 -0.068 0.000 1.035 109 V CB -1.006 30.780 31.823 -0.062 0.000 0.658 109 V HN 0.670 nan 8.190 nan 0.000 0.452 110 T N -1.121 113.374 114.554 -0.098 0.000 2.821 110 T HA -0.253 4.068 4.350 -0.048 0.000 0.267 110 T C 1.965 176.631 174.700 -0.058 0.000 1.046 110 T CA 1.526 63.587 62.100 -0.067 0.000 1.139 110 T CB -0.332 68.500 68.868 -0.060 0.000 0.871 110 T HN 0.387 nan 8.240 nan 0.000 0.454 111 R N 0.722 121.180 120.500 -0.070 0.000 2.075 111 R HA -0.105 4.206 4.340 -0.048 0.000 0.232 111 R C 2.751 179.023 176.300 -0.047 0.000 1.126 111 R CA 1.613 57.678 56.100 -0.057 0.000 0.963 111 R CB -0.329 29.931 30.300 -0.065 0.000 0.858 111 R HN 0.422 nan 8.270 nan 0.000 0.435 112 Q N 0.696 120.465 119.800 -0.051 0.000 2.124 112 Q HA -0.100 4.211 4.340 -0.048 0.000 0.202 112 Q C 1.700 177.671 176.000 -0.049 0.000 0.977 112 Q CA 1.652 57.427 55.803 -0.047 0.000 0.850 112 Q CB -0.131 28.572 28.738 -0.057 0.000 0.901 112 Q HN 0.460 nan 8.270 nan 0.000 0.429 113 L N 0.068 121.260 121.223 -0.052 0.000 2.558 113 L HA 0.170 4.481 4.340 -0.048 0.000 0.225 113 L C 0.456 177.305 176.870 -0.035 0.000 1.128 113 L CA -0.294 54.519 54.840 -0.046 0.000 0.868 113 L CB 0.048 42.082 42.059 -0.042 0.000 1.006 113 L HN -0.045 nan 8.230 nan 0.000 0.454 114 S N -0.033 115.647 115.700 -0.034 0.000 2.580 114 S HA 0.389 4.830 4.470 -0.048 0.000 0.274 114 S C 1.123 175.705 174.600 -0.030 0.000 1.329 114 S CA 0.215 58.397 58.200 -0.031 0.000 1.036 114 S CB 1.188 64.370 63.200 -0.030 0.000 0.919 114 S HN 0.514 nan 8.310 nan 0.000 0.515 115 G N 1.899 110.681 108.800 -0.031 0.000 2.198 115 G HA2 -0.249 3.682 3.960 -0.048 0.000 0.260 115 G HA3 -0.249 3.682 3.960 -0.048 0.000 0.260 115 G C -0.129 174.752 174.900 -0.032 0.000 1.025 115 G CA 0.894 45.976 45.100 -0.029 0.000 0.769 115 G HN 0.782 nan 8.290 nan 0.000 0.507 116 K N -1.995 118.380 120.400 -0.041 0.000 2.318 116 K HA 0.711 5.002 4.320 -0.048 0.000 0.265 116 K C -0.251 176.301 176.600 -0.079 0.000 1.055 116 K CA -1.346 54.911 56.287 -0.049 0.000 0.896 116 K CB 1.375 33.852 32.500 -0.039 0.000 1.479 116 K HN 0.123 nan 8.250 nan 0.000 0.449 117 R N 1.367 121.803 120.500 -0.107 0.000 2.234 117 R HA 0.236 4.547 4.340 -0.048 0.000 0.324 117 R C -0.864 175.265 176.300 -0.285 0.000 1.054 117 R CA -0.497 55.487 56.100 -0.193 0.000 0.912 117 R CB 0.363 30.538 30.300 -0.207 0.000 1.030 117 R HN 0.404 nan 8.270 nan 0.000 0.455 118 L N 5.448 126.494 121.223 -0.295 0.000 2.330 118 L HA 0.494 4.806 4.340 -0.048 0.000 0.271 118 L C -0.586 176.041 176.870 -0.405 0.000 1.013 118 L CA -0.606 54.074 54.840 -0.267 0.000 0.816 118 L CB 1.368 43.374 42.059 -0.087 0.000 1.287 118 L HN 0.615 nan 8.230 nan 0.000 0.435 119 F N 1.575 121.524 119.950 -0.000 0.000 2.388 119 F HA 0.493 4.991 4.527 -0.048 0.000 0.358 119 F C 0.272 176.086 175.800 0.024 0.000 1.122 119 F CA -0.837 57.166 58.000 0.005 0.000 1.056 119 F CB 1.837 40.825 39.000 -0.020 0.000 1.155 119 F HN 0.113 nan 8.300 nan 0.000 0.461 120 V N 5.687 125.718 119.914 0.195 0.000 2.444 120 V HA 0.742 4.833 4.120 -0.048 0.000 0.294 120 V C -1.379 174.772 176.094 0.094 0.000 1.022 120 V CA -0.504 61.904 62.300 0.179 0.000 0.850 120 V CB 1.595 33.549 31.823 0.218 0.000 0.992 120 V HN 0.469 nan 8.190 nan 0.000 0.426 121 V N 6.176 126.129 119.914 0.065 0.000 2.409 121 V HA 0.541 4.632 4.120 -0.048 0.000 0.291 121 V C -0.579 175.486 176.094 -0.048 0.000 1.020 121 V CA -0.534 61.723 62.300 -0.072 0.000 0.848 121 V CB 1.625 33.413 31.823 -0.058 0.000 0.990 121 V HN 0.889 nan 8.190 nan 0.000 0.430 122 D N 3.737 123.937 120.400 -0.334 0.000 2.198 122 D HA 0.807 5.418 4.640 -0.048 0.000 0.245 122 D C 0.040 176.038 176.300 -0.504 0.000 1.079 122 D CA 0.336 54.002 54.000 -0.557 0.000 0.854 122 D CB 2.050 42.122 40.800 -1.213 0.000 1.148 122 D HN 0.833 nan 8.370 nan 0.000 0.456 123 A N 1.613 124.315 122.820 -0.196 0.000 2.588 123 A HA 0.742 5.033 4.320 -0.048 0.000 0.290 123 A C -1.631 175.972 177.584 0.032 0.000 1.136 123 A CA -0.694 51.280 52.037 -0.105 0.000 0.681 123 A CB 0.918 19.993 19.000 0.125 0.000 1.282 123 A HN 0.315 nan 8.150 nan 0.000 0.421 124 F N -0.692 119.484 119.950 0.378 0.000 2.538 124 F HA 0.637 5.135 4.527 -0.048 0.000 0.325 124 F C 0.306 176.329 175.800 0.371 0.000 1.066 124 F CA -1.037 57.160 58.000 0.328 0.000 0.946 124 F CB 1.979 41.132 39.000 0.255 0.000 1.199 124 F HN 0.586 nan 8.300 nan 0.000 0.473 125 C N 2.518 122.124 119.300 0.510 0.000 2.321 125 C HA 0.832 5.263 4.460 -0.048 0.000 0.323 125 C C -0.114 175.022 174.990 0.243 0.000 1.191 125 C CA -0.043 59.225 59.018 0.417 0.000 1.455 125 C CB -0.687 27.266 27.740 0.356 0.000 2.083 125 C HN 1.197 nan 8.230 nan 0.000 0.442 126 G N 4.592 113.573 108.800 0.303 0.000 3.363 126 G HA2 0.353 4.284 3.960 -0.048 0.000 0.685 126 G HA3 0.353 4.284 3.960 -0.048 0.000 0.685 126 G C 0.288 175.365 174.900 0.294 0.000 1.199 126 G CA -0.222 45.102 45.100 0.375 0.000 0.946 126 G HN 1.670 nan 8.290 nan 0.000 0.558 127 A N 2.151 125.188 122.820 0.361 0.000 2.015 127 A HA 0.145 4.437 4.320 -0.048 0.000 0.219 127 A C 1.143 178.729 177.584 0.003 0.000 1.163 127 A CA 1.423 53.571 52.037 0.185 0.000 0.646 127 A CB -0.177 18.960 19.000 0.228 0.000 0.806 127 A HN 0.768 nan 8.150 nan 0.000 0.448 128 N N 0.148 118.767 118.700 -0.136 0.000 2.434 128 N HA 0.299 5.010 4.740 -0.048 0.000 0.272 128 N C -2.229 173.152 175.510 -0.214 0.000 1.040 128 N CA -1.632 51.253 53.050 -0.276 0.000 0.956 128 N CB 1.284 39.422 38.487 -0.581 0.000 1.108 128 N HN -0.046 nan 8.380 nan 0.000 0.481 129 P HA -0.220 nan 4.420 nan 0.000 0.217 129 P C 0.752 177.964 177.300 -0.146 0.000 1.148 129 P CA 1.155 64.136 63.100 -0.198 0.000 0.828 129 P CB 0.150 31.755 31.700 -0.159 0.000 0.783 130 D N -1.568 118.754 120.400 -0.130 0.000 2.269 130 D HA -0.083 4.528 4.640 -0.048 0.000 0.208 130 D C 1.226 177.489 176.300 -0.063 0.000 0.963 130 D CA 1.727 55.675 54.000 -0.088 0.000 0.864 130 D CB -1.126 39.629 40.800 -0.076 0.000 0.936 130 D HN 0.246 nan 8.370 nan 0.000 0.505 131 T N -2.735 111.774 114.554 -0.076 0.000 3.043 131 T HA 0.153 4.474 4.350 -0.048 0.000 0.272 131 T C 0.873 175.584 174.700 0.020 0.000 0.990 131 T CA -0.808 61.289 62.100 -0.005 0.000 0.897 131 T CB 0.202 69.101 68.868 0.052 0.000 1.111 131 T HN 0.243 nan 8.240 nan 0.000 0.529 132 R N 1.229 121.722 120.500 -0.012 0.000 2.641 132 R HA 0.595 4.906 4.340 -0.048 0.000 0.269 132 R C -0.663 175.675 176.300 0.063 0.000 1.074 132 R CA -0.689 55.431 56.100 0.032 0.000 1.133 132 R CB 0.456 30.751 30.300 -0.009 0.000 1.029 132 R HN 0.214 nan 8.270 nan 0.000 0.488 133 L N 1.753 123.046 121.223 0.116 0.000 2.295 133 L HA 0.264 4.575 4.340 -0.048 0.000 0.285 133 L C -0.313 176.698 176.870 0.235 0.000 1.035 133 L CA -0.700 54.217 54.840 0.128 0.000 0.806 133 L CB 2.113 44.217 42.059 0.075 0.000 1.214 133 L HN 0.760 nan 8.230 nan 0.000 0.426 134 S N 2.564 118.361 115.700 0.162 0.000 2.411 134 S HA 0.445 4.886 4.470 -0.048 0.000 0.294 134 S C -0.169 174.504 174.600 0.121 0.000 1.115 134 S CA -0.574 57.687 58.200 0.101 0.000 1.071 134 S CB 1.016 63.931 63.200 -0.474 0.000 0.967 134 S HN 0.276 nan 8.310 nan 0.000 0.488 135 V N 4.159 124.205 119.914 0.220 0.000 2.513 135 V HA 0.547 4.638 4.120 -0.048 0.000 0.299 135 V C 0.171 176.252 176.094 -0.022 0.000 1.035 135 V CA -1.000 61.292 62.300 -0.012 0.000 0.889 135 V CB 1.611 33.234 31.823 -0.333 0.000 0.988 135 V HN 0.766 nan 8.190 nan 0.000 0.440 136 R N 3.240 123.649 120.500 -0.152 0.000 2.343 136 R HA 0.593 4.904 4.340 -0.048 0.000 0.320 136 R C -1.733 174.377 176.300 -0.316 0.000 0.956 136 R CA -0.393 55.656 56.100 -0.085 0.000 0.836 136 R CB 0.837 31.172 30.300 0.058 0.000 1.151 136 R HN 0.567 nan 8.270 nan 0.000 0.450 137 F N 5.400 125.314 119.950 -0.059 0.000 2.436 137 F HA 0.492 4.990 4.527 -0.049 0.000 0.340 137 F C 0.119 175.898 175.800 -0.035 0.000 1.113 137 F CA -0.771 57.186 58.000 -0.073 0.000 1.022 137 F CB 1.550 40.488 39.000 -0.104 0.000 1.128 137 F HN 0.250 nan 8.300 nan 0.000 0.466 138 I N 2.703 123.340 120.570 0.111 0.000 2.436 138 I HA 0.518 4.659 4.170 -0.048 0.000 0.289 138 I C -0.482 175.661 176.117 0.045 0.000 1.010 138 I CA -0.438 60.907 61.300 0.076 0.000 1.098 138 I CB 2.122 40.139 38.000 0.028 0.000 1.266 138 I HN 0.675 nan 8.210 nan 0.000 0.434 139 T N 0.642 115.237 114.554 0.069 0.000 2.864 139 T HA 0.397 4.718 4.350 -0.048 0.000 0.299 139 T C -0.023 174.744 174.700 0.112 0.000 1.166 139 T CA -0.709 61.398 62.100 0.012 0.000 1.007 139 T CB 2.055 70.891 68.868 -0.053 0.000 1.219 139 T HN 0.768 nan 8.240 nan 0.000 0.506 140 E N 0.032 120.253 120.200 0.036 0.000 2.526 140 E HA 0.398 4.719 4.350 -0.048 0.000 0.208 140 E C -0.492 176.233 176.600 0.208 0.000 0.997 140 E CA -0.451 56.023 56.400 0.123 0.000 0.961 140 E CB 0.678 30.376 29.700 -0.004 0.000 1.030 140 E HN 0.355 nan 8.360 nan 0.000 0.483 141 V N 1.847 121.764 119.914 0.005 0.000 2.357 141 V HA 0.380 4.471 4.120 -0.048 0.000 0.284 141 V C 1.154 176.978 176.094 -0.450 0.000 1.018 141 V CA -0.093 62.090 62.300 -0.195 0.000 0.841 141 V CB 1.147 32.683 31.823 -0.477 0.000 0.991 141 V HN 0.329 nan 8.190 nan 0.000 0.437 142 A N 6.403 128.871 122.820 -0.586 0.000 1.873 142 A HA -0.173 4.118 4.320 -0.048 0.000 0.218 142 A C 1.828 179.227 177.584 -0.307 0.000 1.193 142 A CA 2.317 53.823 52.037 -0.884 0.000 0.629 142 A CB -0.572 18.110 19.000 -0.530 0.000 0.826 142 A HN 1.071 nan 8.150 nan 0.000 0.447 143 W N -0.196 121.049 121.300 -0.093 0.000 2.421 143 W HA -0.156 4.475 4.660 -0.049 0.000 0.270 143 W C 1.446 177.988 176.519 0.038 0.000 1.233 143 W CA 0.997 58.367 57.345 0.042 0.000 1.226 143 W CB -0.687 28.824 29.460 0.085 0.000 1.121 143 W HN 0.464 nan 8.180 nan 0.000 0.579 144 Q N 1.070 120.704 119.800 -0.276 0.000 2.137 144 Q HA -0.050 4.261 4.340 -0.048 0.000 0.198 144 Q C 2.808 178.769 176.000 -0.066 0.000 0.960 144 Q CA 1.739 57.376 55.803 -0.278 0.000 0.847 144 Q CB -0.371 28.024 28.738 -0.572 0.000 0.915 144 Q HN 0.323 nan 8.270 nan 0.000 0.448 145 A N 0.526 123.266 122.820 -0.133 0.000 1.902 145 A HA -0.246 4.045 4.320 -0.048 0.000 0.217 145 A C 1.766 179.351 177.584 0.001 0.000 1.181 145 A CA 1.674 53.655 52.037 -0.094 0.000 0.623 145 A CB -0.918 17.983 19.000 -0.165 0.000 0.818 145 A HN 0.511 nan 8.150 nan 0.000 0.443 146 H N -2.306 116.733 119.070 -0.052 0.000 2.319 146 H HA -0.211 4.316 4.556 -0.048 0.000 0.299 146 H C 1.936 177.303 175.328 0.065 0.000 1.092 146 H CA 1.726 57.788 56.048 0.024 0.000 1.302 146 H CB -0.218 29.619 29.762 0.125 0.000 1.373 146 H HN 0.514 nan 8.280 nan 0.000 0.497 147 F N 1.487 121.453 119.950 0.027 0.000 2.095 147 F HA -0.237 4.261 4.527 -0.049 0.000 0.298 147 F C 2.484 178.203 175.800 -0.135 0.000 1.104 147 F CA 1.915 59.856 58.000 -0.099 0.000 1.232 147 F CB -0.649 38.322 39.000 -0.049 0.000 0.987 147 F HN 0.126 nan 8.300 nan 0.000 0.475 148 V N -1.261 118.657 119.914 0.006 0.000 2.626 148 V HA -0.189 3.903 4.120 -0.048 0.000 0.252 148 V C 2.287 178.295 176.094 -0.143 0.000 1.067 148 V CA 2.034 64.217 62.300 -0.195 0.000 1.081 148 V CB -1.088 30.232 31.823 -0.838 0.000 0.686 148 V HN 0.448 nan 8.190 nan 0.000 0.468 149 K N 0.489 120.821 120.400 -0.112 0.000 2.097 149 K HA -0.169 4.122 4.320 -0.048 0.000 0.205 149 K C 2.055 178.637 176.600 -0.032 0.000 1.050 149 K CA 1.722 57.955 56.287 -0.090 0.000 0.938 149 K CB -0.134 32.270 32.500 -0.160 0.000 0.718 149 K HN 0.508 nan 8.250 nan 0.000 0.442 150 N N 0.301 118.972 118.700 -0.049 0.000 2.106 150 N HA -0.091 4.620 4.740 -0.048 0.000 0.188 150 N C 1.628 176.956 175.510 -0.304 0.000 1.029 150 N CA 1.252 54.227 53.050 -0.124 0.000 0.848 150 N CB -0.076 38.263 38.487 -0.247 0.000 1.007 150 N HN 0.168 nan 8.380 nan 0.000 0.423 151 M N -0.536 118.760 119.600 -0.507 0.000 2.349 151 M HA 0.108 4.559 4.480 -0.048 0.000 0.266 151 M C 0.130 176.033 176.300 -0.662 0.000 1.076 151 M CA 0.537 55.423 55.300 -0.689 0.000 1.126 151 M CB -0.721 31.236 32.600 -1.070 0.000 1.392 151 M HN -0.094 nan 8.290 nan 0.000 0.440 152 F N -0.399 119.433 119.950 -0.198 0.000 2.457 152 F HA 0.436 4.934 4.527 -0.048 0.000 0.330 152 F C 0.733 176.547 175.800 0.023 0.000 1.069 152 F CA -1.050 56.926 58.000 -0.040 0.000 1.009 152 F CB 0.637 39.650 39.000 0.022 0.000 1.276 152 F HN -0.239 nan 8.300 nan 0.000 0.492 153 I N 2.377 123.131 120.570 0.306 0.000 2.421 153 I HA 0.115 4.257 4.170 -0.048 0.000 0.291 153 I C -0.014 176.259 176.117 0.260 0.000 1.089 153 I CA -0.074 61.397 61.300 0.284 0.000 1.354 153 I CB 0.153 38.373 38.000 0.367 0.000 1.413 153 I HN 0.358 nan 8.210 nan 0.000 0.513 154 R N 7.406 128.014 120.500 0.179 0.000 2.351 154 R HA 0.216 4.527 4.340 -0.048 0.000 0.318 154 R C -2.234 174.147 176.300 0.136 0.000 1.055 154 R CA -1.409 54.750 56.100 0.099 0.000 0.968 154 R CB -0.218 30.139 30.300 0.093 0.000 0.974 154 R HN 0.329 nan 8.270 nan 0.000 0.439 155 P HA 0.012 nan 4.420 nan 0.000 0.274 155 P C -0.386 176.984 177.300 0.117 0.000 1.231 155 P CA -0.413 62.779 63.100 0.154 0.000 0.790 155 P CB 0.978 32.620 31.700 -0.096 0.000 0.951 156 S N 0.224 116.032 115.700 0.181 0.000 2.645 156 S HA 0.143 4.584 4.470 -0.048 0.000 0.266 156 S C 0.799 175.459 174.600 0.099 0.000 1.258 156 S CA -0.378 57.894 58.200 0.120 0.000 0.990 156 S CB 0.429 63.705 63.200 0.127 0.000 0.967 156 S HN 0.350 nan 8.310 nan 0.000 0.556 157 D N 1.137 121.581 120.400 0.073 0.000 2.149 157 D HA -0.144 4.467 4.640 -0.048 0.000 0.198 157 D C 1.911 178.267 176.300 0.094 0.000 0.990 157 D CA 1.947 55.989 54.000 0.069 0.000 0.839 157 D CB -0.315 40.518 40.800 0.055 0.000 0.948 157 D HN 0.947 nan 8.370 nan 0.000 0.460 158 E N 1.036 121.296 120.200 0.100 0.000 2.208 158 E HA -0.098 4.223 4.350 -0.048 0.000 0.193 158 E C 1.662 178.353 176.600 0.152 0.000 0.988 158 E CA 0.859 57.324 56.400 0.108 0.000 0.828 158 E CB -0.208 29.545 29.700 0.088 0.000 0.763 158 E HN 0.239 nan 8.360 nan 0.000 0.478 159 E N 0.695 121.013 120.200 0.196 0.000 2.107 159 E HA -0.039 4.282 4.350 -0.048 0.000 0.191 159 E C 2.043 178.850 176.600 0.345 0.000 0.982 159 E CA 0.787 57.373 56.400 0.309 0.000 0.809 159 E CB -0.038 29.929 29.700 0.445 0.000 0.756 159 E HN 0.337 nan 8.360 nan 0.000 0.459 160 L N 0.622 121.982 121.223 0.228 0.000 2.201 160 L HA -0.126 4.185 4.340 -0.048 0.000 0.212 160 L C 2.517 179.523 176.870 0.227 0.000 1.105 160 L CA 0.544 55.495 54.840 0.185 0.000 0.775 160 L CB -0.419 41.687 42.059 0.078 0.000 0.913 160 L HN 0.143 nan 8.230 nan 0.000 0.440 161 A N 0.261 123.192 122.820 0.184 0.000 1.883 161 A HA -0.131 4.160 4.320 -0.048 0.000 0.217 161 A C 1.898 179.577 177.584 0.158 0.000 1.186 161 A CA 1.870 53.994 52.037 0.146 0.000 0.624 161 A CB -0.810 18.258 19.000 0.113 0.000 0.822 161 A HN 0.429 nan 8.150 nan 0.000 0.444 162 G N -1.956 106.959 108.800 0.191 0.000 4.222 162 G HA2 0.420 4.351 3.960 -0.048 0.000 0.301 162 G HA3 0.420 4.351 3.960 -0.048 0.000 0.301 162 G C -0.315 174.720 174.900 0.224 0.000 1.171 162 G CA -0.435 44.767 45.100 0.170 0.000 0.937 162 G HN 0.240 nan 8.290 nan 0.000 0.557 163 F N 1.866 121.892 119.950 0.127 0.000 2.472 163 F HA 0.496 4.994 4.527 -0.048 0.000 0.364 163 F C 0.314 176.184 175.800 0.117 0.000 1.090 163 F CA -0.363 57.723 58.000 0.143 0.000 1.188 163 F CB 0.788 39.859 39.000 0.117 0.000 1.105 163 F HN -0.118 nan 8.300 nan 0.000 0.536 164 K N 7.863 128.153 120.400 -0.184 0.000 2.450 164 K HA 0.363 4.654 4.320 -0.048 0.000 0.257 164 K C -2.612 173.846 176.600 -0.236 0.000 0.953 164 K CA -1.883 54.360 56.287 -0.073 0.000 0.844 164 K CB 1.547 34.027 32.500 -0.034 0.000 1.103 164 K HN 0.335 nan 8.250 nan 0.000 0.429 165 P HA 0.022 nan 4.420 nan 0.000 0.267 165 P C -0.389 176.912 177.300 0.002 0.000 1.205 165 P CA -0.007 63.102 63.100 0.014 0.000 0.765 165 P CB 0.749 32.554 31.700 0.175 0.000 0.828 166 D N 1.272 121.683 120.400 0.019 0.000 2.324 166 D HA 0.111 4.722 4.640 -0.048 0.000 0.212 166 D C -0.023 176.363 176.300 0.144 0.000 0.984 166 D CA 1.010 55.056 54.000 0.077 0.000 0.885 166 D CB 0.206 41.072 40.800 0.109 0.000 0.996 166 D HN 0.275 nan 8.370 nan 0.000 0.505 167 F N 0.084 120.004 119.950 -0.050 0.000 2.588 167 F HA 0.433 4.931 4.527 -0.048 0.000 0.310 167 F C -1.270 174.426 175.800 -0.173 0.000 1.082 167 F CA -0.965 56.986 58.000 -0.081 0.000 0.929 167 F CB 1.790 40.751 39.000 -0.065 0.000 1.254 167 F HN -0.386 nan 8.300 nan 0.000 0.455 168 I N 4.602 125.062 120.570 -0.183 0.000 2.465 168 I HA 0.482 4.623 4.170 -0.048 0.000 0.291 168 I C -1.142 174.870 176.117 -0.174 0.000 1.014 168 I CA -0.730 60.412 61.300 -0.264 0.000 1.093 168 I CB 1.920 39.630 38.000 -0.483 0.000 1.267 168 I HN 0.170 nan 8.210 nan 0.000 0.431 169 V N 6.916 126.685 119.914 -0.241 0.000 2.378 169 V HA 0.459 4.550 4.120 -0.048 0.000 0.288 169 V C -0.081 175.951 176.094 -0.103 0.000 1.016 169 V CA -0.486 61.731 62.300 -0.139 0.000 0.840 169 V CB 1.398 33.084 31.823 -0.230 0.000 0.994 169 V HN 0.621 nan 8.190 nan 0.000 0.431 170 M N 4.343 123.894 119.600 -0.082 0.000 2.066 170 M HA 0.395 4.846 4.480 -0.048 0.000 0.340 170 M C -0.114 176.128 176.300 -0.096 0.000 1.053 170 M CA -0.095 55.154 55.300 -0.085 0.000 0.983 170 M CB 0.899 33.439 32.600 -0.100 0.000 1.520 170 M HN 0.601 nan 8.290 nan 0.000 0.428 171 N N 2.039 120.676 118.700 -0.104 0.000 2.521 171 N HA 0.338 5.050 4.740 -0.048 0.000 0.236 171 N C 0.278 175.640 175.510 -0.247 0.000 1.067 171 N CA -0.188 52.751 53.050 -0.185 0.000 0.939 171 N CB 0.761 39.131 38.487 -0.194 0.000 1.201 171 N HN 0.865 nan 8.380 nan 0.000 0.511 172 G N 2.206 110.843 108.800 -0.271 0.000 4.294 172 G HA2 0.280 4.211 3.960 -0.048 0.000 0.301 172 G HA3 0.280 4.211 3.960 -0.048 0.000 0.301 172 G C 1.135 175.803 174.900 -0.387 0.000 1.321 172 G CA -0.130 44.807 45.100 -0.272 0.000 1.190 172 G HN 0.657 nan 8.290 nan 0.000 0.600 173 A N 1.100 123.594 122.820 -0.543 0.000 1.997 173 A HA -0.133 4.158 4.320 -0.048 0.000 0.221 173 A C 2.212 179.451 177.584 -0.575 0.000 1.172 173 A CA 1.558 53.155 52.037 -0.732 0.000 0.645 173 A CB -0.157 18.092 19.000 -1.252 0.000 0.813 173 A HN 0.435 nan 8.150 nan 0.000 0.454 174 K N -0.908 119.224 120.400 -0.448 0.000 2.365 174 K HA -0.015 4.276 4.320 -0.048 0.000 0.199 174 K C 0.835 177.422 176.600 -0.023 0.000 1.045 174 K CA 0.641 56.853 56.287 -0.125 0.000 0.962 174 K CB -0.478 31.978 32.500 -0.073 0.000 0.759 174 K HN 0.820 nan 8.250 nan 0.000 0.469 175 C N 0.023 119.275 119.300 -0.080 0.000 2.349 175 C HA 0.708 5.139 4.460 -0.048 0.000 0.361 175 C C 0.391 175.393 174.990 0.020 0.000 1.189 175 C CA -0.855 58.161 59.018 -0.003 0.000 2.155 175 C CB 1.227 28.969 27.740 0.004 0.000 2.336 175 C HN 0.285 nan 8.230 nan 0.000 0.540 176 T N -0.844 113.777 114.554 0.112 0.000 2.865 176 T HA 0.446 4.767 4.350 -0.048 0.000 0.294 176 T C -1.024 173.836 174.700 0.267 0.000 1.119 176 T CA -0.471 61.740 62.100 0.185 0.000 1.007 176 T CB 1.310 70.271 68.868 0.156 0.000 1.225 176 T HN 0.958 nan 8.240 nan 0.000 0.515 177 N N 2.023 120.926 118.700 0.338 0.000 2.527 177 N HA 0.245 4.956 4.740 -0.048 0.000 0.236 177 N C -1.700 174.022 175.510 0.354 0.000 0.999 177 N CA -2.499 50.727 53.050 0.294 0.000 0.935 177 N CB 1.408 40.029 38.487 0.224 0.000 1.132 177 N HN 0.385 nan 8.380 nan 0.000 0.511 178 P HA -0.036 nan 4.420 nan 0.000 0.233 178 P C 0.284 177.686 177.300 0.170 0.000 1.167 178 P CA 0.823 64.080 63.100 0.261 0.000 0.770 178 P CB 0.460 32.258 31.700 0.164 0.000 0.837 179 Q N -0.829 119.059 119.800 0.147 0.000 2.320 179 Q HA 0.026 4.337 4.340 -0.048 0.000 0.201 179 Q C 1.757 177.737 176.000 -0.033 0.000 0.910 179 Q CA 0.129 55.918 55.803 -0.023 0.000 0.946 179 Q CB -0.877 27.771 28.738 -0.150 0.000 1.062 179 Q HN 0.501 nan 8.270 nan 0.000 0.503 180 W N 0.826 122.117 121.300 -0.016 0.000 2.318 180 W HA -0.273 4.358 4.660 -0.048 0.000 0.313 180 W C 0.595 177.101 176.519 -0.022 0.000 1.221 180 W CA 1.134 58.468 57.345 -0.018 0.000 1.266 180 W CB -0.645 28.841 29.460 0.044 0.000 1.150 180 W HN 0.091 nan 8.180 nan 0.000 0.496 181 K N 0.524 120.398 120.400 -0.877 0.000 2.063 181 K HA -0.188 4.103 4.320 -0.048 0.000 0.208 181 K C 1.908 178.308 176.600 -0.332 0.000 1.048 181 K CA 2.086 57.882 56.287 -0.819 0.000 0.928 181 K CB -0.274 31.667 32.500 -0.932 0.000 0.713 181 K HN 0.011 nan 8.250 nan 0.000 0.442 182 E N 0.845 120.878 120.200 -0.278 0.000 2.204 182 E HA -0.166 4.155 4.350 -0.048 0.000 0.194 182 E C 1.489 178.009 176.600 -0.133 0.000 0.989 182 E CA 1.175 57.466 56.400 -0.180 0.000 0.824 182 E CB -0.002 29.595 29.700 -0.172 0.000 0.756 182 E HN 0.456 nan 8.360 nan 0.000 0.477 183 Q N -0.676 119.057 119.800 -0.110 0.000 2.319 183 Q HA 0.232 4.543 4.340 -0.048 0.000 0.202 183 Q C 0.610 176.587 176.000 -0.039 0.000 0.896 183 Q CA 0.359 56.109 55.803 -0.089 0.000 0.942 183 Q CB 0.852 29.518 28.738 -0.119 0.000 1.083 183 Q HN 0.310 nan 8.270 nan 0.000 0.510 184 G N 1.249 110.053 108.800 0.007 0.000 2.176 184 G HA2 -0.261 3.671 3.960 -0.048 0.000 0.252 184 G HA3 -0.261 3.671 3.960 -0.048 0.000 0.252 184 G C -0.130 174.853 174.900 0.139 0.000 1.024 184 G CA -0.017 45.121 45.100 0.063 0.000 0.755 184 G HN 0.223 nan 8.290 nan 0.000 0.507 185 L N -1.089 120.269 121.223 0.224 0.000 2.387 185 L HA 0.438 4.749 4.340 -0.048 0.000 0.266 185 L C 1.679 178.818 176.870 0.448 0.000 1.059 185 L CA -0.509 54.484 54.840 0.255 0.000 0.801 185 L CB 0.907 43.031 42.059 0.109 0.000 1.223 185 L HN 0.136 nan 8.230 nan 0.000 0.456 186 N N -0.259 118.660 118.700 0.365 0.000 2.142 186 N HA -0.128 4.583 4.740 -0.048 0.000 0.186 186 N C 0.318 175.661 175.510 -0.278 0.000 1.023 186 N CA 1.246 54.400 53.050 0.173 0.000 0.852 186 N CB 0.377 38.960 38.487 0.160 0.000 0.998 186 N HN 0.748 nan 8.380 nan 0.000 0.424 187 S N -1.921 113.473 115.700 -0.510 0.000 2.757 187 S HA 0.153 4.594 4.470 -0.048 0.000 0.285 187 S C 0.148 174.120 174.600 -1.047 0.000 1.196 187 S CA -0.435 56.990 58.200 -1.292 0.000 0.856 187 S CB 0.472 63.326 63.200 -0.577 0.000 1.212 187 S HN 0.314 nan 8.310 nan 0.000 0.516 188 E N 0.444 120.089 120.200 -0.925 0.000 2.482 188 E HA 0.088 4.409 4.350 -0.048 0.000 0.196 188 E C -0.004 176.641 176.600 0.075 0.000 1.047 188 E CA -0.003 56.261 56.400 -0.227 0.000 0.869 188 E CB -0.328 29.375 29.700 0.004 0.000 0.836 188 E HN 0.436 nan 8.360 nan 0.000 0.520 189 N N 1.136 119.843 118.700 0.012 0.000 2.482 189 N HA 0.426 5.137 4.740 -0.048 0.000 0.279 189 N C -0.590 175.030 175.510 0.183 0.000 1.182 189 N CA -0.310 52.740 53.050 -0.001 0.000 0.969 189 N CB 1.022 39.460 38.487 -0.082 0.000 1.201 189 N HN 0.121 nan 8.380 nan 0.000 0.523 190 F N -3.257 116.669 119.950 -0.041 0.000 2.690 190 F HA 0.489 4.987 4.527 -0.048 0.000 0.311 190 F C -1.577 174.222 175.800 -0.000 0.000 1.111 190 F CA -1.127 56.900 58.000 0.045 0.000 1.003 190 F CB 0.777 39.805 39.000 0.046 0.000 1.283 190 F HN 0.030 nan 8.300 nan 0.000 0.442 191 V N 2.553 122.614 119.914 0.245 0.000 2.380 191 V HA 0.798 4.889 4.120 -0.048 0.000 0.272 191 V C -0.237 175.949 176.094 0.154 0.000 1.011 191 V CA -0.369 61.977 62.300 0.078 0.000 0.826 191 V CB 0.797 32.678 31.823 0.097 0.000 1.040 191 V HN 1.195 nan 8.190 nan 0.000 0.441 192 A N 4.554 127.446 122.820 0.119 0.000 2.340 192 A HA 0.989 5.280 4.320 -0.048 0.000 0.331 192 A C -1.139 176.456 177.584 0.018 0.000 1.140 192 A CA -0.379 51.813 52.037 0.259 0.000 0.801 192 A CB 1.066 20.344 19.000 0.463 0.000 1.234 192 A HN 0.567 nan 8.150 nan 0.000 0.469 193 F N 1.387 121.536 119.950 0.332 0.000 2.551 193 F HA 0.506 5.005 4.527 -0.047 0.000 0.316 193 F C 0.286 175.966 175.800 -0.201 0.000 1.089 193 F CA -0.694 57.403 58.000 0.161 0.000 0.915 193 F CB 2.232 41.319 39.000 0.145 0.000 1.186 193 F HN 0.550 nan 8.300 nan 0.000 0.456 194 N N 3.053 121.561 118.700 -0.320 0.000 2.540 194 N HA 0.256 4.968 4.740 -0.048 0.000 0.275 194 N C -0.268 175.027 175.510 -0.358 0.000 1.053 194 N CA -0.303 52.332 53.050 -0.691 0.000 0.876 194 N CB 1.555 38.992 38.487 -1.751 0.000 1.284 194 N HN 0.550 nan 8.380 nan 0.000 0.518 195 L N 2.246 123.346 121.223 -0.204 0.000 2.395 195 L HA 0.098 4.409 4.340 -0.048 0.000 0.218 195 L C 2.026 178.838 176.870 -0.097 0.000 1.130 195 L CA 1.141 55.933 54.840 -0.080 0.000 0.826 195 L CB -0.227 41.800 42.059 -0.052 0.000 0.941 195 L HN 0.529 nan 8.230 nan 0.000 0.451 196 T N -1.433 113.024 114.554 -0.161 0.000 2.894 196 T HA -0.072 4.249 4.350 -0.048 0.000 0.258 196 T C 1.649 176.266 174.700 -0.139 0.000 1.043 196 T CA 0.952 62.983 62.100 -0.114 0.000 1.141 196 T CB 0.011 68.812 68.868 -0.112 0.000 0.873 196 T HN 0.335 nan 8.240 nan 0.000 0.449 197 E N 0.461 120.527 120.200 -0.223 0.000 2.435 197 E HA 0.074 4.395 4.350 -0.048 0.000 0.195 197 E C -0.017 176.419 176.600 -0.274 0.000 1.029 197 E CA -0.143 56.150 56.400 -0.179 0.000 0.865 197 E CB 0.252 29.886 29.700 -0.111 0.000 0.833 197 E HN 0.026 nan 8.360 nan 0.000 0.510 198 R N -0.029 120.221 120.500 -0.418 0.000 3.267 198 R HA -0.161 4.150 4.340 -0.048 0.000 0.254 198 R C -0.636 174.859 176.300 -1.342 0.000 0.993 198 R CA 0.944 56.519 56.100 -0.876 0.000 0.670 198 R CB -2.284 27.698 30.300 -0.530 0.000 1.125 198 R HN 0.275 nan 8.270 nan 0.000 0.434 199 M N -0.351 118.738 119.600 -0.853 0.000 2.593 199 M HA 0.359 4.810 4.480 -0.048 0.000 0.290 199 M C -0.185 176.172 176.300 0.095 0.000 1.244 199 M CA -0.640 54.440 55.300 -0.367 0.000 0.857 199 M CB 3.204 35.824 32.600 0.033 0.000 1.738 199 M HN 0.137 nan 8.290 nan 0.000 0.461 200 Q N 2.425 122.351 119.800 0.210 0.000 2.337 200 Q HA 0.715 5.026 4.340 -0.048 0.000 0.270 200 Q C -2.237 173.787 176.000 0.040 0.000 1.043 200 Q CA -0.583 55.286 55.803 0.110 0.000 0.794 200 Q CB 2.089 30.867 28.738 0.067 0.000 1.281 200 Q HN 0.740 nan 8.270 nan 0.000 0.446 201 L N 4.846 126.080 121.223 0.019 0.000 2.346 201 L HA 0.625 4.936 4.340 -0.048 0.000 0.276 201 L C -0.642 176.202 176.870 -0.044 0.000 1.006 201 L CA -0.802 54.036 54.840 -0.002 0.000 0.817 201 L CB 1.870 43.922 42.059 -0.010 0.000 1.272 201 L HN 0.611 nan 8.230 nan 0.000 0.421 202 I N 1.855 122.318 120.570 -0.180 0.000 2.466 202 I HA 0.646 4.787 4.170 -0.048 0.000 0.289 202 I C 0.033 175.743 176.117 -0.678 0.000 1.026 202 I CA -0.417 60.655 61.300 -0.381 0.000 1.078 202 I CB 2.156 39.985 38.000 -0.284 0.000 1.249 202 I HN 0.660 nan 8.210 nan 0.000 0.429 203 G N 2.506 110.561 108.800 -1.242 0.000 2.701 203 G HA2 0.543 4.474 3.960 -0.048 0.000 0.300 203 G HA3 0.543 4.474 3.960 -0.048 0.000 0.300 203 G C 0.340 174.731 174.900 -0.850 0.000 1.410 203 G CA 0.052 44.377 45.100 -1.291 0.000 1.014 203 G HN 0.964 nan 8.290 nan 0.000 0.509 204 G N 0.669 109.188 108.800 -0.467 0.000 2.640 204 G HA2 -0.202 3.730 3.960 -0.048 0.000 0.226 204 G HA3 -0.202 3.730 3.960 -0.048 0.000 0.226 204 G C 0.906 175.668 174.900 -0.230 0.000 1.222 204 G CA 1.072 46.034 45.100 -0.230 0.000 0.729 204 G HN 1.739 nan 8.290 nan 0.000 0.516 205 T N -0.282 113.929 114.554 -0.572 0.000 2.771 205 T HA 0.480 4.802 4.350 -0.048 0.000 0.291 205 T C 0.884 175.469 174.700 -0.192 0.000 0.954 205 T CA 0.393 62.100 62.100 -0.655 0.000 1.045 205 T CB 0.573 68.757 68.868 -1.140 0.000 0.917 205 T HN 0.338 nan 8.240 nan 0.000 0.484 206 W N 3.115 124.364 121.300 -0.086 0.000 2.863 206 W HA 0.251 4.882 4.660 -0.049 0.000 0.258 206 W C 0.383 176.978 176.519 0.126 0.000 1.298 206 W CA -0.714 56.640 57.345 0.016 0.000 1.451 206 W CB -0.504 29.048 29.460 0.154 0.000 1.107 206 W HN 0.726 nan 8.180 nan 0.000 0.641 207 Y N 2.064 122.497 120.300 0.222 0.000 2.846 207 Y HA 0.068 4.589 4.550 -0.049 0.000 0.352 207 Y C 1.665 177.544 175.900 -0.036 0.000 1.298 207 Y CA 0.511 58.697 58.100 0.143 0.000 1.634 207 Y CB 0.486 39.031 38.460 0.142 0.000 1.214 207 Y HN 0.048 nan 8.280 nan 0.000 0.529 208 G N 4.169 112.605 108.800 -0.606 0.000 2.450 208 G HA2 -0.282 3.649 3.960 -0.048 0.000 0.220 208 G HA3 -0.282 3.649 3.960 -0.048 0.000 0.220 208 G C 1.690 175.868 174.900 -1.203 0.000 1.130 208 G CA 0.643 45.015 45.100 -1.214 0.000 0.760 208 G HN 0.943 nan 8.290 nan 0.000 0.557 209 G N 0.643 108.728 108.800 -1.192 0.000 2.485 209 G HA2 -0.165 3.766 3.960 -0.048 0.000 0.221 209 G HA3 -0.165 3.766 3.960 -0.048 0.000 0.221 209 G C 1.591 176.520 174.900 0.049 0.000 1.115 209 G CA 1.030 45.900 45.100 -0.383 0.000 0.751 209 G HN 0.417 nan 8.290 nan 0.000 0.567 210 E N 0.250 120.491 120.200 0.068 0.000 2.110 210 E HA -0.076 4.245 4.350 -0.048 0.000 0.193 210 E C 2.606 179.330 176.600 0.206 0.000 0.988 210 E CA 0.791 57.303 56.400 0.187 0.000 0.804 210 E CB -0.290 29.478 29.700 0.114 0.000 0.745 210 E HN 0.531 nan 8.360 nan 0.000 0.458 211 M N 0.439 120.125 119.600 0.144 0.000 2.123 211 M HA -0.094 4.357 4.480 -0.048 0.000 0.263 211 M C 2.450 179.041 176.300 0.486 0.000 1.069 211 M CA 1.174 56.659 55.300 0.308 0.000 1.133 211 M CB -0.339 32.434 32.600 0.289 0.000 1.356 211 M HN -0.058 nan 8.290 nan 0.000 0.415 212 K N 0.951 121.618 120.400 0.445 0.000 1.991 212 K HA -0.184 4.107 4.320 -0.048 0.000 0.212 212 K C 1.912 178.684 176.600 0.287 0.000 1.049 212 K CA 1.442 57.945 56.287 0.360 0.000 0.932 212 K CB 0.047 32.636 32.500 0.148 0.000 0.717 212 K HN 0.035 nan 8.250 nan 0.000 0.441 213 K N 0.005 120.547 120.400 0.237 0.000 2.288 213 K HA -0.017 4.274 4.320 -0.048 0.000 0.201 213 K C 2.109 178.922 176.600 0.355 0.000 1.048 213 K CA 1.089 57.501 56.287 0.209 0.000 0.956 213 K CB -0.284 32.324 32.500 0.180 0.000 0.746 213 K HN 0.460 nan 8.250 nan 0.000 0.461 214 G N 1.161 110.221 108.800 0.433 0.000 2.404 214 G HA2 -0.213 3.719 3.960 -0.048 0.000 0.215 214 G HA3 -0.213 3.719 3.960 -0.048 0.000 0.215 214 G C 1.474 176.599 174.900 0.375 0.000 1.174 214 G CA 0.400 45.844 45.100 0.573 0.000 0.780 214 G HN 0.111 nan 8.290 nan 0.000 0.537 215 M N -0.143 119.668 119.600 0.352 0.000 2.229 215 M HA 0.148 4.599 4.480 -0.048 0.000 0.264 215 M C 2.194 178.631 176.300 0.228 0.000 1.063 215 M CA 0.257 55.685 55.300 0.214 0.000 1.114 215 M CB -1.124 31.704 32.600 0.380 0.000 1.387 215 M HN 0.270 nan 8.290 nan 0.000 0.420 216 F N 1.262 121.287 119.950 0.125 0.000 2.134 216 F HA -0.136 4.361 4.527 -0.049 0.000 0.299 216 F C 2.346 178.208 175.800 0.104 0.000 1.097 216 F CA 1.301 59.366 58.000 0.109 0.000 1.264 216 F CB -0.631 38.370 39.000 0.001 0.000 1.001 216 F HN 0.096 nan 8.300 nan 0.000 0.479 217 S N 0.326 116.034 115.700 0.014 0.000 2.383 217 S HA -0.202 4.239 4.470 -0.048 0.000 0.229 217 S C 2.054 176.595 174.600 -0.097 0.000 1.030 217 S CA 1.539 59.672 58.200 -0.111 0.000 1.002 217 S CB -0.269 62.849 63.200 -0.136 0.000 0.829 217 S HN 0.306 nan 8.310 nan 0.000 0.467 218 M N 0.583 120.130 119.600 -0.089 0.000 2.132 218 M HA 0.086 4.537 4.480 -0.048 0.000 0.263 218 M C 2.006 178.311 176.300 0.008 0.000 1.065 218 M CA 1.198 56.457 55.300 -0.069 0.000 1.122 218 M CB -1.159 31.255 32.600 -0.311 0.000 1.365 218 M HN 0.296 nan 8.290 nan 0.000 0.411 219 M N 0.316 119.895 119.600 -0.036 0.000 2.159 219 M HA -0.150 4.301 4.480 -0.048 0.000 0.263 219 M C 1.570 177.907 176.300 0.061 0.000 1.063 219 M CA 1.266 56.533 55.300 -0.054 0.000 1.110 219 M CB -1.703 30.746 32.600 -0.251 0.000 1.374 219 M HN 0.264 nan 8.290 nan 0.000 0.411 220 N N -0.514 118.204 118.700 0.031 0.000 2.453 220 N HA -0.158 4.554 4.740 -0.048 0.000 0.183 220 N C 1.529 177.132 175.510 0.155 0.000 1.041 220 N CA 0.858 53.976 53.050 0.113 0.000 0.900 220 N CB -0.240 38.181 38.487 -0.111 0.000 0.961 220 N HN 0.452 nan 8.380 nan 0.000 0.443 221 Y N 0.729 121.000 120.300 -0.048 0.000 2.262 221 Y HA 0.154 4.675 4.550 -0.048 0.000 0.295 221 Y C 2.010 177.878 175.900 -0.053 0.000 1.121 221 Y CA 0.822 58.856 58.100 -0.109 0.000 1.144 221 Y CB -0.280 38.123 38.460 -0.095 0.000 1.043 221 Y HN -0.126 nan 8.280 nan 0.000 0.528 222 L N -0.866 120.330 121.223 -0.045 0.000 2.044 222 L HA -0.159 4.152 4.340 -0.048 0.000 0.205 222 L C 2.170 179.000 176.870 -0.067 0.000 1.075 222 L CA 0.619 55.406 54.840 -0.088 0.000 0.747 222 L CB -0.690 41.404 42.059 0.059 0.000 0.903 222 L HN 0.210 nan 8.230 nan 0.000 0.435 223 L N -0.049 121.185 121.223 0.017 0.000 1.994 223 L HA -0.109 4.202 4.340 -0.048 0.000 0.208 223 L C -0.233 176.656 176.870 0.032 0.000 1.071 223 L CA 2.207 57.097 54.840 0.084 0.000 0.745 223 L CB -1.924 40.266 42.059 0.219 0.000 0.892 223 L HN 0.101 nan 8.230 nan 0.000 0.431 224 P HA -0.149 nan 4.420 nan 0.000 0.219 224 P C 1.997 179.210 177.300 -0.146 0.000 1.146 224 P CA 1.129 64.161 63.100 -0.114 0.000 0.808 224 P CB 0.007 31.518 31.700 -0.314 0.000 0.779 225 L N -0.349 120.763 121.223 -0.186 0.000 2.265 225 L HA -0.130 4.182 4.340 -0.048 0.000 0.215 225 L C 1.782 178.593 176.870 -0.098 0.000 1.117 225 L CA 1.352 56.084 54.840 -0.181 0.000 0.782 225 L CB -0.667 41.237 42.059 -0.259 0.000 0.914 225 L HN 0.172 nan 8.230 nan 0.000 0.441 226 K N -0.777 119.591 120.400 -0.054 0.000 2.514 226 K HA 0.313 4.604 4.320 -0.048 0.000 0.207 226 K C 0.894 177.498 176.600 0.006 0.000 1.035 226 K CA 0.424 56.701 56.287 -0.016 0.000 1.113 226 K CB 0.698 33.202 32.500 0.006 0.000 0.846 226 K HN 0.036 nan 8.250 nan 0.000 0.491 227 G N 1.553 110.347 108.800 -0.010 0.000 2.143 227 G HA2 -0.249 3.682 3.960 -0.048 0.000 0.248 227 G HA3 -0.249 3.682 3.960 -0.048 0.000 0.248 227 G C -0.093 174.834 174.900 0.045 0.000 0.991 227 G CA 0.209 45.310 45.100 0.001 0.000 0.689 227 G HN 0.414 nan 8.290 nan 0.000 0.522 228 I N 1.234 121.861 120.570 0.094 0.000 2.354 228 I HA 0.595 4.737 4.170 -0.048 0.000 0.292 228 I C 0.891 177.136 176.117 0.214 0.000 0.989 228 I CA -0.633 60.783 61.300 0.194 0.000 1.188 228 I CB 1.745 39.918 38.000 0.288 0.000 1.342 228 I HN 0.255 nan 8.210 nan 0.000 0.457 229 A N 4.637 127.606 122.820 0.248 0.000 2.440 229 A HA 0.395 4.686 4.320 -0.048 0.000 0.251 229 A C 0.115 177.922 177.584 0.372 0.000 1.089 229 A CA -0.006 52.213 52.037 0.304 0.000 0.779 229 A CB 0.520 19.725 19.000 0.341 0.000 1.022 229 A HN 0.624 nan 8.150 nan 0.000 0.492 230 S N 2.241 118.207 115.700 0.443 0.000 2.530 230 S HA 0.675 5.116 4.470 -0.048 0.000 0.322 230 S C -0.481 174.430 174.600 0.519 0.000 1.085 230 S CA -0.568 57.934 58.200 0.505 0.000 1.096 230 S CB -0.114 63.412 63.200 0.543 0.000 0.988 230 S HN 0.592 nan 8.310 nan 0.000 0.466 231 M N 4.113 123.957 119.600 0.406 0.000 2.535 231 M HA 0.366 4.817 4.480 -0.048 0.000 0.314 231 M C -0.373 176.175 176.300 0.413 0.000 1.153 231 M CA -0.690 54.890 55.300 0.466 0.000 0.924 231 M CB 2.075 34.829 32.600 0.257 0.000 1.710 231 M HN 0.654 nan 8.290 nan 0.000 0.451 232 H N 2.912 122.232 119.070 0.416 0.000 2.702 232 H HA 0.484 5.010 4.556 -0.049 0.000 0.252 232 H C -1.467 173.845 175.328 -0.027 0.000 1.493 232 H CA -0.578 55.630 56.048 0.267 0.000 1.273 232 H CB 0.326 30.414 29.762 0.545 0.000 1.537 232 H HN 0.908 nan 8.280 nan 0.000 0.547 233 C N 1.804 120.920 119.300 -0.305 0.000 3.288 233 C HA 0.664 5.095 4.460 -0.048 0.000 0.318 233 C C 0.079 174.925 174.990 -0.240 0.000 1.356 233 C CA -0.890 57.862 59.018 -0.444 0.000 1.359 233 C CB 1.339 28.523 27.740 -0.926 0.000 1.688 233 C HN 0.680 nan 8.230 nan 0.000 0.467 234 S N 1.220 116.802 115.700 -0.197 0.000 2.713 234 S HA 0.937 5.378 4.470 -0.048 0.000 0.283 234 S C -0.324 174.136 174.600 -0.233 0.000 1.161 234 S CA 0.120 58.231 58.200 -0.149 0.000 0.999 234 S CB 1.507 64.599 63.200 -0.179 0.000 1.039 234 S HN 2.601 nan 8.310 nan 0.000 0.548 235 A N 1.219 123.865 122.820 -0.290 0.000 2.577 235 A HA 0.718 5.009 4.320 -0.048 0.000 0.297 235 A C -0.949 176.561 177.584 -0.124 0.000 1.060 235 A CA -1.002 50.862 52.037 -0.288 0.000 0.697 235 A CB 0.830 19.359 19.000 -0.784 0.000 1.281 235 A HN 1.148 nan 8.150 nan 0.000 0.402 236 N N -0.326 118.361 118.700 -0.021 0.000 2.610 236 N HA 0.746 5.457 4.740 -0.048 0.000 0.264 236 N C -1.380 174.113 175.510 -0.030 0.000 1.348 236 N CA -0.926 52.115 53.050 -0.015 0.000 0.819 236 N CB 2.179 40.672 38.487 0.009 0.000 1.521 236 N HN 0.456 nan 8.380 nan 0.000 0.497 237 V N -0.568 119.329 119.914 -0.027 0.000 2.656 237 V HA 0.698 4.789 4.120 -0.048 0.000 0.307 237 V C 0.807 176.890 176.094 -0.018 0.000 1.051 237 V CA -0.776 61.506 62.300 -0.031 0.000 0.893 237 V CB 1.193 32.999 31.823 -0.029 0.000 0.999 237 V HN 0.890 nan 8.190 nan 0.000 0.426 238 G N 1.173 109.962 108.800 -0.019 0.000 2.528 238 G HA2 0.462 4.393 3.960 -0.048 0.000 0.289 238 G HA3 0.462 4.393 3.960 -0.048 0.000 0.289 238 G C 0.292 175.185 174.900 -0.012 0.000 1.192 238 G CA -0.265 44.826 45.100 -0.015 0.000 0.921 238 G HN 0.749 nan 8.290 nan 0.000 0.512 239 E N -0.405 119.788 120.200 -0.010 0.000 2.265 239 E HA -0.058 4.263 4.350 -0.048 0.000 0.196 239 E C 1.991 178.588 176.600 -0.005 0.000 0.996 239 E CA 0.870 57.266 56.400 -0.007 0.000 0.832 239 E CB 0.098 29.793 29.700 -0.007 0.000 0.756 239 E HN 0.530 nan 8.360 nan 0.000 0.491 240 K N -0.715 119.681 120.400 -0.006 0.000 2.522 240 K HA 0.146 4.437 4.320 -0.048 0.000 0.194 240 K C 0.821 177.421 176.600 0.000 0.000 1.026 240 K CA 0.471 56.756 56.287 -0.003 0.000 1.119 240 K CB 0.301 32.798 32.500 -0.004 0.000 0.856 240 K HN 0.221 nan 8.250 nan 0.000 0.513 241 G N 2.963 111.762 108.800 -0.002 0.000 2.162 241 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.260 241 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.260 241 G C -0.397 174.500 174.900 -0.005 0.000 0.976 241 G CA 0.403 45.503 45.100 -0.000 0.000 0.655 241 G HN 0.563 nan 8.290 nan 0.000 0.533 242 D N 0.626 121.019 120.400 -0.012 0.000 2.317 242 D HA 0.407 5.018 4.640 -0.048 0.000 0.252 242 D C 0.360 176.632 176.300 -0.047 0.000 1.174 242 D CA -0.422 53.566 54.000 -0.021 0.000 0.866 242 D CB 1.967 42.754 40.800 -0.021 0.000 1.127 242 D HN 0.131 nan 8.370 nan 0.000 0.467 243 V N 1.195 121.067 119.914 -0.069 0.000 2.481 243 V HA 0.627 4.718 4.120 -0.048 0.000 0.286 243 V C 0.477 176.468 176.094 -0.171 0.000 1.042 243 V CA -0.751 61.472 62.300 -0.127 0.000 0.928 243 V CB 1.110 32.825 31.823 -0.179 0.000 0.986 243 V HN 0.876 nan 8.190 nan 0.000 0.462 244 A N 4.259 126.957 122.820 -0.203 0.000 2.371 244 A HA 0.888 5.179 4.320 -0.048 0.000 0.311 244 A C -0.710 176.623 177.584 -0.419 0.000 1.068 244 A CA -0.599 51.238 52.037 -0.333 0.000 0.744 244 A CB 1.931 20.707 19.000 -0.373 0.000 1.239 244 A HN 1.302 nan 8.150 nan 0.000 0.435 245 V N -0.729 118.875 119.914 -0.516 0.000 2.555 245 V HA 0.851 4.942 4.120 -0.048 0.000 0.302 245 V C -1.116 174.690 176.094 -0.480 0.000 1.038 245 V CA -0.794 61.248 62.300 -0.431 0.000 0.887 245 V CB 0.944 32.541 31.823 -0.377 0.000 0.991 245 V HN 0.623 nan 8.190 nan 0.000 0.434 246 F N 4.128 123.941 119.950 -0.228 0.000 2.382 246 F HA 0.657 5.156 4.527 -0.047 0.000 0.361 246 F C -0.172 175.536 175.800 -0.154 0.000 1.109 246 F CA -0.524 57.407 58.000 -0.115 0.000 1.031 246 F CB 1.148 40.067 39.000 -0.136 0.000 1.234 246 F HN 0.402 nan 8.300 nan 0.000 0.445 247 F N 1.563 121.579 119.950 0.109 0.000 2.375 247 F HA 0.737 5.238 4.527 -0.044 0.000 0.333 247 F C 0.801 176.491 175.800 -0.184 0.000 1.104 247 F CA -0.156 57.855 58.000 0.018 0.000 1.149 247 F CB 1.525 40.575 39.000 0.084 0.000 1.190 247 F HN 0.565 nan 8.300 nan 0.000 0.533 248 G N 2.025 110.874 108.800 0.080 0.000 2.340 248 G HA2 0.386 4.317 3.960 -0.048 0.000 0.298 248 G HA3 0.386 4.317 3.960 -0.048 0.000 0.298 248 G C -1.991 173.017 174.900 0.181 0.000 1.498 248 G CA -0.991 44.148 45.100 0.065 0.000 0.847 248 G HN 0.485 nan 8.290 nan 0.000 0.594 249 L N 0.265 121.657 121.223 0.283 0.000 2.600 249 L HA 0.728 5.039 4.340 -0.048 0.000 0.221 249 L C 1.549 178.551 176.870 0.220 0.000 1.197 249 L CA -0.159 54.884 54.840 0.338 0.000 0.838 249 L CB 1.107 43.325 42.059 0.265 0.000 1.474 249 L HN 0.611 nan 8.230 nan 0.000 0.514 250 S N -0.301 115.544 115.700 0.243 0.000 2.537 250 S HA 0.353 4.794 4.470 -0.048 0.000 0.286 250 S C 0.862 175.519 174.600 0.095 0.000 1.299 250 S CA 0.399 58.700 58.200 0.168 0.000 1.067 250 S CB -0.270 63.042 63.200 0.186 0.000 0.864 250 S HN 0.999 nan 8.310 nan 0.000 0.494 251 G N 3.184 112.012 108.800 0.047 0.000 2.166 251 G HA2 -0.299 3.632 3.960 -0.048 0.000 0.260 251 G HA3 -0.299 3.632 3.960 -0.048 0.000 0.260 251 G C 0.669 175.572 174.900 0.005 0.000 0.986 251 G CA 1.002 46.112 45.100 0.018 0.000 0.683 251 G HN 1.124 nan 8.290 nan 0.000 0.527 252 T N -3.044 111.516 114.554 0.011 0.000 3.107 252 T HA 0.470 4.791 4.350 -0.048 0.000 0.249 252 T C 2.003 176.680 174.700 -0.037 0.000 1.096 252 T CA 1.397 63.496 62.100 -0.000 0.000 1.012 252 T CB 0.586 69.479 68.868 0.043 0.000 0.977 252 T HN 2.065 nan 8.240 nan 0.000 0.527 253 G N 1.288 110.051 108.800 -0.063 0.000 2.205 253 G HA2 -0.200 3.731 3.960 -0.048 0.000 0.180 253 G HA3 -0.200 3.731 3.960 -0.048 0.000 0.180 253 G C 0.863 175.675 174.900 -0.148 0.000 1.004 253 G CA 0.107 45.147 45.100 -0.100 0.000 0.670 253 G HN 0.439 nan 8.290 nan 0.000 0.496 254 K N 0.071 120.391 120.400 -0.134 0.000 2.032 254 K HA -0.096 4.195 4.320 -0.048 0.000 0.209 254 K C 2.504 178.953 176.600 -0.251 0.000 1.048 254 K CA 1.978 58.152 56.287 -0.188 0.000 0.927 254 K CB -0.338 32.061 32.500 -0.168 0.000 0.712 254 K HN 0.360 nan 8.250 nan 0.000 0.441 255 T N 0.637 115.080 114.554 -0.185 0.000 2.732 255 T HA -0.132 4.189 4.350 -0.048 0.000 0.261 255 T C 2.200 176.792 174.700 -0.179 0.000 1.040 255 T CA 2.024 64.024 62.100 -0.167 0.000 1.145 255 T CB -0.493 68.304 68.868 -0.118 0.000 0.866 255 T HN 0.518 nan 8.240 nan 0.000 0.427 256 T N 1.555 116.011 114.554 -0.163 0.000 2.746 256 T HA 0.012 4.333 4.350 -0.048 0.000 0.267 256 T C 1.983 176.558 174.700 -0.208 0.000 1.039 256 T CA 0.960 62.966 62.100 -0.156 0.000 1.142 256 T CB -0.713 68.078 68.868 -0.128 0.000 0.866 256 T HN 0.293 nan 8.240 nan 0.000 0.444 257 L N 1.754 122.805 121.223 -0.288 0.000 2.341 257 L HA 0.103 4.415 4.340 -0.048 0.000 0.214 257 L C 3.005 179.512 176.870 -0.605 0.000 1.115 257 L CA 1.025 55.635 54.840 -0.384 0.000 0.820 257 L CB -0.476 41.363 42.059 -0.366 0.000 0.944 257 L HN 0.476 nan 8.230 nan 0.000 0.452 258 S N -2.398 112.907 115.700 -0.658 0.000 2.478 258 S HA -0.019 4.422 4.470 -0.048 0.000 0.222 258 S C 1.087 175.509 174.600 -0.297 0.000 1.008 258 S CA 0.016 57.836 58.200 -0.634 0.000 0.928 258 S CB -0.395 62.481 63.200 -0.541 0.000 0.781 258 S HN 0.227 nan 8.310 nan 0.000 0.518 259 T N 3.569 117.987 114.554 -0.227 0.000 3.176 259 T HA 0.377 4.698 4.350 -0.048 0.000 0.301 259 T C -0.993 173.633 174.700 -0.123 0.000 1.115 259 T CA -0.249 61.771 62.100 -0.134 0.000 1.027 259 T CB 0.084 68.895 68.868 -0.095 0.000 1.063 259 T HN 0.300 nan 8.240 nan 0.000 0.669 260 D N 3.182 123.518 120.400 -0.106 0.000 2.593 260 D HA 0.363 4.974 4.640 -0.048 0.000 0.251 260 D C -1.957 174.308 176.300 -0.058 0.000 1.140 260 D CA -2.533 51.417 54.000 -0.084 0.000 0.855 260 D CB 2.308 43.058 40.800 -0.083 0.000 1.267 260 D HN -0.008 nan 8.370 nan 0.000 0.532 261 P HA -0.111 nan 4.420 nan 0.000 0.219 261 P C 0.359 177.640 177.300 -0.032 0.000 1.146 261 P CA 1.291 64.367 63.100 -0.040 0.000 0.808 261 P CB 0.264 31.940 31.700 -0.041 0.000 0.779 262 K N -1.388 118.993 120.400 -0.033 0.000 2.459 262 K HA 0.072 4.363 4.320 -0.048 0.000 0.193 262 K C 0.681 177.268 176.600 -0.022 0.000 1.030 262 K CA 0.427 56.698 56.287 -0.026 0.000 1.026 262 K CB 0.123 32.607 32.500 -0.026 0.000 0.809 262 K HN 0.139 nan 8.250 nan 0.000 0.504 263 R N 1.041 121.527 120.500 -0.024 0.000 2.807 263 R HA 0.366 4.677 4.340 -0.048 0.000 0.276 263 R C -0.685 175.604 176.300 -0.019 0.000 0.979 263 R CA -0.861 55.228 56.100 -0.018 0.000 0.928 263 R CB 1.437 31.730 30.300 -0.012 0.000 1.191 263 R HN -0.033 nan 8.270 nan 0.000 0.471 264 R N 1.382 121.874 120.500 -0.013 0.000 2.216 264 R HA 0.265 4.576 4.340 -0.048 0.000 0.332 264 R C 0.096 176.389 176.300 -0.011 0.000 1.056 264 R CA -0.537 55.558 56.100 -0.009 0.000 0.901 264 R CB 0.789 31.088 30.300 -0.002 0.000 1.039 264 R HN 0.325 nan 8.270 nan 0.000 0.456 265 L N 5.125 126.342 121.223 -0.010 0.000 2.455 265 L HA 0.046 4.357 4.340 -0.048 0.000 0.272 265 L C 0.749 177.624 176.870 0.008 0.000 1.174 265 L CA 0.582 55.414 54.840 -0.013 0.000 0.869 265 L CB 0.687 42.738 42.059 -0.013 0.000 1.130 265 L HN 0.811 nan 8.230 nan 0.000 0.474 266 I N 3.563 124.139 120.570 0.010 0.000 2.729 266 I HA 0.205 4.346 4.170 -0.048 0.000 0.256 266 I C 0.983 177.184 176.117 0.139 0.000 1.115 266 I CA 0.514 61.849 61.300 0.059 0.000 1.446 266 I CB 0.333 38.345 38.000 0.020 0.000 1.176 266 I HN 0.705 nan 8.210 nan 0.000 0.446 267 G N 0.373 109.279 108.800 0.177 0.000 2.466 267 G HA2 0.195 4.126 3.960 -0.048 0.000 0.291 267 G HA3 0.195 4.126 3.960 -0.048 0.000 0.291 267 G C -1.207 173.761 174.900 0.113 0.000 1.460 267 G CA -0.006 45.181 45.100 0.144 0.000 0.791 267 G HN 0.121 nan 8.290 nan 0.000 0.505 268 D N -1.508 118.882 120.400 -0.017 0.000 2.433 268 D HA 0.195 4.807 4.640 -0.048 0.000 0.211 268 D C 0.437 176.661 176.300 -0.125 0.000 1.114 268 D CA 0.398 54.349 54.000 -0.082 0.000 0.837 268 D CB 1.389 42.116 40.800 -0.121 0.000 0.984 268 D HN 0.345 nan 8.370 nan 0.000 0.505 269 D N -0.355 119.953 120.400 -0.153 0.000 2.001 269 D HA 0.081 4.692 4.640 -0.048 0.000 0.348 269 D C -0.674 175.401 176.300 -0.375 0.000 1.074 269 D CA 0.299 54.141 54.000 -0.264 0.000 0.928 269 D CB 0.869 41.510 40.800 -0.264 0.000 1.823 269 D HN 0.086 nan 8.370 nan 0.000 0.540 270 E N -0.331 119.546 120.200 -0.538 0.000 2.263 270 E HA 0.527 4.848 4.350 -0.048 0.000 0.268 270 E C -1.303 174.607 176.600 -1.151 0.000 0.884 270 E CA -0.606 55.343 56.400 -0.751 0.000 0.766 270 E CB 2.127 31.346 29.700 -0.800 0.000 1.196 270 E HN 0.158 nan 8.360 nan 0.000 0.416 271 H N 0.136 118.637 119.070 -0.949 0.000 2.980 271 H HA 0.651 5.178 4.556 -0.048 0.000 0.367 271 H C -0.245 174.431 175.328 -1.086 0.000 1.206 271 H CA -0.776 54.635 56.048 -1.062 0.000 1.126 271 H CB 2.179 31.578 29.762 -0.606 0.000 1.838 271 H HN 0.587 nan 8.280 nan 0.000 0.552 272 G N -0.212 107.940 108.800 -1.081 0.000 2.537 272 G HA2 0.404 4.335 3.960 -0.048 0.000 0.323 272 G HA3 0.404 4.335 3.960 -0.048 0.000 0.323 272 G C -1.726 172.948 174.900 -0.377 0.000 1.207 272 G CA -0.541 44.147 45.100 -0.688 0.000 0.976 272 G HN 0.457 nan 8.290 nan 0.000 0.487 273 W N 2.443 123.710 121.300 -0.055 0.000 2.728 273 W HA 0.400 5.030 4.660 -0.049 0.000 0.324 273 W C -1.154 175.523 176.519 0.262 0.000 1.012 273 W CA -1.653 55.764 57.345 0.121 0.000 1.279 273 W CB 1.252 30.773 29.460 0.102 0.000 1.289 273 W HN 0.778 nan 8.180 nan 0.000 0.418 274 D N 1.367 122.199 120.400 0.719 0.000 2.627 274 D HA 0.250 4.861 4.640 -0.048 0.000 0.259 274 D C 0.820 177.340 176.300 0.366 0.000 1.164 274 D CA -0.216 54.052 54.000 0.447 0.000 1.087 274 D CB 0.694 41.721 40.800 0.377 0.000 1.217 274 D HN 0.180 nan 8.370 nan 0.000 0.630 275 D N -0.726 119.825 120.400 0.251 0.000 2.221 275 D HA -0.120 4.491 4.640 -0.048 0.000 0.204 275 D C 0.719 177.207 176.300 0.314 0.000 0.982 275 D CA 1.055 55.217 54.000 0.269 0.000 0.857 275 D CB 0.109 41.002 40.800 0.155 0.000 0.934 275 D HN 0.383 nan 8.370 nan 0.000 0.475 276 D N -0.240 120.259 120.400 0.164 0.000 2.271 276 D HA 0.147 4.758 4.640 -0.048 0.000 0.206 276 D C 1.448 177.634 176.300 -0.190 0.000 0.967 276 D CA 0.725 54.762 54.000 0.062 0.000 0.867 276 D CB 1.192 42.016 40.800 0.040 0.000 0.960 276 D HN 0.254 nan 8.370 nan 0.000 0.509 277 G N -0.499 108.192 108.800 -0.181 0.000 2.339 277 G HA2 0.063 3.994 3.960 -0.048 0.000 0.275 277 G HA3 0.063 3.994 3.960 -0.048 0.000 0.275 277 G C -1.476 173.414 174.900 -0.017 0.000 1.323 277 G CA -0.594 44.313 45.100 -0.321 0.000 0.927 277 G HN -0.031 nan 8.290 nan 0.000 0.486 278 V N 1.249 121.015 119.914 -0.248 0.000 2.461 278 V HA 0.643 4.735 4.120 -0.048 0.000 0.275 278 V C -0.042 176.099 176.094 0.079 0.000 1.047 278 V CA 0.002 62.163 62.300 -0.232 0.000 0.955 278 V CB 0.047 31.562 31.823 -0.514 0.000 0.988 278 V HN 0.954 nan 8.190 nan 0.000 0.471 279 F N 1.820 121.786 119.950 0.027 0.000 2.551 279 F HA 0.568 5.066 4.527 -0.048 0.000 0.316 279 F C -0.265 175.562 175.800 0.046 0.000 1.089 279 F CA -1.173 56.873 58.000 0.076 0.000 0.915 279 F CB 1.308 40.372 39.000 0.106 0.000 1.186 279 F HN 0.426 nan 8.300 nan 0.000 0.456 280 N N 2.249 121.016 118.700 0.112 0.000 2.530 280 N HA 0.241 4.952 4.740 -0.048 0.000 0.273 280 N C 0.130 175.675 175.510 0.058 0.000 1.173 280 N CA -0.605 52.290 53.050 -0.258 0.000 0.967 280 N CB 0.721 39.127 38.487 -0.135 0.000 1.109 280 N HN 0.786 nan 8.380 nan 0.000 0.453 281 F N 0.652 120.461 119.950 -0.234 0.000 2.473 281 F HA 0.109 4.608 4.527 -0.048 0.000 0.294 281 F C 0.824 176.584 175.800 -0.067 0.000 1.103 281 F CA -0.046 57.927 58.000 -0.046 0.000 1.442 281 F CB 0.414 39.377 39.000 -0.063 0.000 1.097 281 F HN 0.455 nan 8.300 nan 0.000 0.547 282 E N -0.689 119.495 120.200 -0.028 0.000 2.259 282 E HA 0.363 4.684 4.350 -0.048 0.000 0.257 282 E C 0.326 176.865 176.600 -0.101 0.000 0.998 282 E CA -0.397 55.901 56.400 -0.171 0.000 0.866 282 E CB 1.322 30.811 29.700 -0.353 0.000 1.220 282 E HN 0.059 nan 8.360 nan 0.000 0.415 283 G N -0.256 108.460 108.800 -0.141 0.000 3.596 283 G HA2 0.457 4.388 3.960 -0.048 0.000 0.274 283 G HA3 0.457 4.388 3.960 -0.048 0.000 0.274 283 G C 0.067 174.894 174.900 -0.120 0.000 1.007 283 G CA 0.312 45.381 45.100 -0.051 0.000 0.825 283 G HN 0.528 nan 8.290 nan 0.000 0.508 284 G N -1.320 107.337 108.800 -0.238 0.000 2.663 284 G HA2 0.469 4.400 3.960 -0.048 0.000 0.299 284 G HA3 0.469 4.400 3.960 -0.048 0.000 0.299 284 G C -1.588 173.085 174.900 -0.379 0.000 1.372 284 G CA -0.448 44.465 45.100 -0.313 0.000 0.781 284 G HN 0.268 nan 8.290 nan 0.000 0.491 285 C N -1.072 117.893 119.300 -0.558 0.000 2.634 285 C HA 0.707 5.138 4.460 -0.048 0.000 0.313 285 C C -1.362 173.281 174.990 -0.579 0.000 1.198 285 C CA -0.646 58.037 59.018 -0.558 0.000 1.605 285 C CB 1.362 28.765 27.740 -0.561 0.000 2.196 285 C HN 0.615 nan 8.230 nan 0.000 0.486 286 Y N 2.154 122.171 120.300 -0.471 0.000 2.749 286 Y HA 0.601 5.122 4.550 -0.048 0.000 0.343 286 Y C 0.208 175.989 175.900 -0.197 0.000 1.015 286 Y CA -0.912 56.994 58.100 -0.325 0.000 1.270 286 Y CB 0.252 38.584 38.460 -0.213 0.000 1.097 286 Y HN 0.876 nan 8.280 nan 0.000 0.571 287 A N 4.823 127.531 122.820 -0.186 0.000 2.302 287 A HA 0.546 4.837 4.320 -0.048 0.000 0.285 287 A C -0.278 177.206 177.584 -0.167 0.000 1.105 287 A CA -0.719 51.241 52.037 -0.128 0.000 0.816 287 A CB 0.542 19.549 19.000 0.012 0.000 1.067 287 A HN 0.652 nan 8.150 nan 0.000 0.489 288 K N 0.630 120.955 120.400 -0.126 0.000 2.172 288 K HA 0.368 4.659 4.320 -0.048 0.000 0.276 288 K C 0.550 177.120 176.600 -0.050 0.000 1.013 288 K CA 0.303 56.530 56.287 -0.101 0.000 0.913 288 K CB 1.012 33.467 32.500 -0.075 0.000 1.055 288 K HN 0.802 nan 8.250 nan 0.000 0.461 289 T N -1.733 112.820 114.554 -0.001 0.000 3.044 289 T HA 0.131 4.453 4.350 -0.048 0.000 0.260 289 T C 0.658 175.426 174.700 0.113 0.000 1.019 289 T CA -0.430 61.703 62.100 0.056 0.000 0.921 289 T CB -0.434 68.563 68.868 0.215 0.000 1.053 289 T HN 0.421 nan 8.240 nan 0.000 0.533 290 I N 0.905 121.521 120.570 0.076 0.000 2.710 290 I HA 0.323 4.465 4.170 -0.048 0.000 0.286 290 I C 0.668 176.822 176.117 0.063 0.000 1.181 290 I CA -0.478 60.873 61.300 0.086 0.000 1.430 290 I CB -0.071 37.959 38.000 0.051 0.000 1.367 290 I HN 0.018 nan 8.210 nan 0.000 0.577 291 K N 1.388 121.842 120.400 0.090 0.000 3.274 291 K HA -0.222 4.070 4.320 -0.048 0.000 0.300 291 K C -0.030 176.578 176.600 0.013 0.000 1.230 291 K CA 0.525 56.845 56.287 0.056 0.000 0.884 291 K CB -1.956 30.560 32.500 0.025 0.000 1.242 291 K HN 0.727 nan 8.250 nan 0.000 0.467 292 L N 2.045 123.255 121.223 -0.021 0.000 2.499 292 L HA 0.062 4.374 4.340 -0.048 0.000 0.273 292 L C 0.485 177.276 176.870 -0.132 0.000 1.195 292 L CA 0.718 55.464 54.840 -0.158 0.000 0.882 292 L CB 0.672 42.477 42.059 -0.423 0.000 1.133 292 L HN 0.296 nan 8.230 nan 0.000 0.483 293 S N 3.723 119.357 115.700 -0.110 0.000 2.532 293 S HA 0.405 4.846 4.470 -0.048 0.000 0.299 293 S C 0.516 175.010 174.600 -0.176 0.000 1.105 293 S CA -0.496 57.635 58.200 -0.117 0.000 1.018 293 S CB 1.469 64.616 63.200 -0.089 0.000 1.021 293 S HN 0.768 nan 8.310 nan 0.000 0.483 294 K N 1.935 122.117 120.400 -0.363 0.000 2.280 294 K HA -0.132 4.159 4.320 -0.048 0.000 0.202 294 K C 0.756 177.192 176.600 -0.272 0.000 1.047 294 K CA 1.566 57.547 56.287 -0.510 0.000 0.942 294 K CB -0.256 31.547 32.500 -1.161 0.000 0.739 294 K HN 0.614 nan 8.250 nan 0.000 0.457 295 E N 1.482 121.555 120.200 -0.212 0.000 2.047 295 E HA -0.084 4.237 4.350 -0.048 0.000 0.191 295 E C 2.101 178.634 176.600 -0.112 0.000 0.987 295 E CA 1.534 57.848 56.400 -0.144 0.000 0.799 295 E CB -0.195 29.435 29.700 -0.116 0.000 0.752 295 E HN 0.496 nan 8.360 nan 0.000 0.449 296 A N 0.533 123.290 122.820 -0.105 0.000 1.975 296 A HA -0.017 4.274 4.320 -0.048 0.000 0.215 296 A C 0.782 178.314 177.584 -0.087 0.000 1.170 296 A CA 0.780 52.764 52.037 -0.089 0.000 0.656 296 A CB 0.278 19.229 19.000 -0.082 0.000 0.821 296 A HN -0.024 nan 8.150 nan 0.000 0.449 297 E N -0.529 119.619 120.200 -0.088 0.000 3.651 297 E HA 0.161 4.482 4.350 -0.048 0.000 0.220 297 E C -2.213 174.357 176.600 -0.049 0.000 1.222 297 E CA -1.643 54.714 56.400 -0.072 0.000 1.114 297 E CB 0.832 30.489 29.700 -0.072 0.000 1.278 297 E HN 0.376 nan 8.360 nan 0.000 0.412 298 P HA -0.156 nan 4.420 nan 0.000 0.215 298 P C 0.874 178.166 177.300 -0.013 0.000 1.153 298 P CA 1.182 64.257 63.100 -0.041 0.000 0.853 298 P CB 0.693 32.354 31.700 -0.066 0.000 0.788 299 E N 0.034 120.208 120.200 -0.044 0.000 2.077 299 E HA -0.112 4.209 4.350 -0.048 0.000 0.193 299 E C 2.237 178.778 176.600 -0.098 0.000 0.989 299 E CA 1.017 57.378 56.400 -0.065 0.000 0.800 299 E CB -1.021 28.640 29.700 -0.065 0.000 0.746 299 E HN 0.296 nan 8.360 nan 0.000 0.452 300 I N -0.387 120.137 120.570 -0.076 0.000 2.252 300 I HA -0.246 3.895 4.170 -0.048 0.000 0.245 300 I C 2.075 178.111 176.117 -0.135 0.000 1.102 300 I CA 0.923 62.163 61.300 -0.099 0.000 1.385 300 I CB -0.194 37.786 38.000 -0.032 0.000 1.064 300 I HN 0.133 nan 8.210 nan 0.000 0.414 301 Y N 2.368 122.556 120.300 -0.186 0.000 2.128 301 Y HA -0.282 4.239 4.550 -0.048 0.000 0.284 301 Y C 2.339 178.147 175.900 -0.154 0.000 1.154 301 Y CA 1.800 59.783 58.100 -0.195 0.000 1.149 301 Y CB -0.232 38.118 38.460 -0.183 0.000 0.976 301 Y HN 0.200 nan 8.280 nan 0.000 0.505 302 N N 0.177 118.886 118.700 0.016 0.000 2.453 302 N HA -0.083 4.628 4.740 -0.048 0.000 0.183 302 N C 1.695 177.089 175.510 -0.194 0.000 1.041 302 N CA 1.042 54.061 53.050 -0.052 0.000 0.900 302 N CB -0.488 37.984 38.487 -0.026 0.000 0.961 302 N HN 0.491 nan 8.380 nan 0.000 0.443 303 A N 0.534 123.170 122.820 -0.306 0.000 2.119 303 A HA 0.094 4.385 4.320 -0.048 0.000 0.216 303 A C 1.027 178.451 177.584 -0.267 0.000 1.152 303 A CA 0.083 51.852 52.037 -0.447 0.000 0.708 303 A CB -0.273 18.074 19.000 -1.087 0.000 0.805 303 A HN 0.178 nan 8.150 nan 0.000 0.460 304 I N 2.091 122.513 120.570 -0.246 0.000 2.311 304 I HA 0.221 4.362 4.170 -0.048 0.000 0.297 304 I C 0.674 176.736 176.117 -0.092 0.000 1.131 304 I CA -0.046 61.176 61.300 -0.129 0.000 1.289 304 I CB -0.293 37.596 38.000 -0.184 0.000 1.446 304 I HN 0.487 nan 8.210 nan 0.000 0.524 305 R N 4.354 124.856 120.500 0.002 0.000 2.902 305 R HA 0.473 4.784 4.340 -0.048 0.000 0.264 305 R C -0.600 175.746 176.300 0.077 0.000 1.059 305 R CA -1.181 54.917 56.100 -0.003 0.000 0.935 305 R CB 0.848 31.095 30.300 -0.090 0.000 1.325 305 R HN 0.211 nan 8.270 nan 0.000 0.438 306 R N 0.676 121.201 120.500 0.043 0.000 2.523 306 R HA -0.084 4.227 4.340 -0.048 0.000 0.281 306 R C -0.632 175.729 176.300 0.101 0.000 0.969 306 R CA 2.061 58.197 56.100 0.060 0.000 1.093 306 R CB -0.094 30.163 30.300 -0.071 0.000 0.917 306 R HN 0.794 nan 8.270 nan 0.000 0.408 307 D N -0.840 119.646 120.400 0.143 0.000 2.458 307 D HA -0.143 4.468 4.640 -0.048 0.000 0.173 307 D C -0.487 175.917 176.300 0.173 0.000 0.913 307 D CA 1.505 55.555 54.000 0.082 0.000 0.996 307 D CB -1.136 39.436 40.800 -0.380 0.000 1.052 307 D HN 0.648 nan 8.370 nan 0.000 0.478 308 A N 0.083 122.984 122.820 0.135 0.000 2.304 308 A HA 0.636 4.927 4.320 -0.048 0.000 0.271 308 A C -0.222 177.399 177.584 0.063 0.000 1.091 308 A CA -0.201 51.870 52.037 0.058 0.000 0.812 308 A CB 0.835 19.901 19.000 0.110 0.000 1.056 308 A HN 0.202 nan 8.150 nan 0.000 0.489 309 L N 1.982 123.175 121.223 -0.050 0.000 2.377 309 L HA 0.496 4.807 4.340 -0.048 0.000 0.270 309 L C -0.971 175.884 176.870 -0.024 0.000 0.991 309 L CA -0.071 54.710 54.840 -0.097 0.000 0.851 309 L CB 0.861 42.722 42.059 -0.330 0.000 1.218 309 L HN 0.638 nan 8.230 nan 0.000 0.420 310 L N 4.115 125.329 121.223 -0.015 0.000 2.397 310 L HA 0.398 4.709 4.340 -0.048 0.000 0.271 310 L C 0.055 176.881 176.870 -0.073 0.000 1.148 310 L CA -0.011 54.825 54.840 -0.008 0.000 0.825 310 L CB 0.807 42.859 42.059 -0.011 0.000 1.117 310 L HN 0.575 nan 8.230 nan 0.000 0.456 311 E N 2.380 122.556 120.200 -0.040 0.000 2.218 311 E HA 0.263 4.584 4.350 -0.048 0.000 0.263 311 E C -0.358 176.212 176.600 -0.051 0.000 0.879 311 E CA -0.495 55.858 56.400 -0.079 0.000 0.762 311 E CB 1.253 30.959 29.700 0.011 0.000 1.166 311 E HN 0.608 nan 8.360 nan 0.000 0.415 312 N N -0.359 118.288 118.700 -0.088 0.000 2.778 312 N HA -0.220 4.491 4.740 -0.048 0.000 0.249 312 N C 0.085 175.562 175.510 -0.057 0.000 1.069 312 N CA 0.797 53.810 53.050 -0.062 0.000 0.831 312 N CB -1.222 37.248 38.487 -0.027 0.000 1.142 312 N HN 0.322 nan 8.380 nan 0.000 0.573 313 V N -2.331 117.539 119.914 -0.072 0.000 2.881 313 V HA 0.393 4.484 4.120 -0.048 0.000 0.303 313 V C 0.928 176.948 176.094 -0.122 0.000 1.070 313 V CA -0.278 61.963 62.300 -0.099 0.000 1.074 313 V CB 1.547 33.275 31.823 -0.158 0.000 1.012 313 V HN 0.078 nan 8.190 nan 0.000 0.482 314 T N 3.777 118.251 114.554 -0.132 0.000 2.723 314 T HA 0.446 4.767 4.350 -0.048 0.000 0.297 314 T C -0.099 174.512 174.700 -0.148 0.000 0.925 314 T CA -0.124 61.906 62.100 -0.115 0.000 1.030 314 T CB 0.603 69.420 68.868 -0.085 0.000 0.905 314 T HN 0.665 nan 8.240 nan 0.000 0.502 315 V N 5.806 125.648 119.914 -0.120 0.000 2.370 315 V HA 0.359 4.451 4.120 -0.048 0.000 0.279 315 V C 0.815 176.860 176.094 -0.081 0.000 1.029 315 V CA -0.912 61.319 62.300 -0.116 0.000 0.870 315 V CB 0.981 32.744 31.823 -0.101 0.000 0.984 315 V HN 0.748 nan 8.190 nan 0.000 0.451 316 R N 2.542 122.998 120.500 -0.075 0.000 2.652 316 R HA 0.378 4.689 4.340 -0.048 0.000 0.271 316 R C 1.781 178.057 176.300 -0.041 0.000 1.129 316 R CA 0.364 56.434 56.100 -0.051 0.000 1.200 316 R CB 0.357 30.631 30.300 -0.043 0.000 1.146 316 R HN 0.860 nan 8.270 nan 0.000 0.581 317 E N 1.331 121.513 120.200 -0.031 0.000 2.097 317 E HA -0.234 4.087 4.350 -0.048 0.000 0.196 317 E C 1.063 177.651 176.600 -0.021 0.000 1.000 317 E CA 2.028 58.413 56.400 -0.024 0.000 0.804 317 E CB -0.830 28.859 29.700 -0.019 0.000 0.740 317 E HN 0.807 nan 8.360 nan 0.000 0.454 318 D N -1.687 118.702 120.400 -0.019 0.000 2.338 318 D HA 0.256 4.867 4.640 -0.048 0.000 0.239 318 D C 1.402 177.693 176.300 -0.015 0.000 1.095 318 D CA 0.821 54.813 54.000 -0.013 0.000 0.888 318 D CB -0.329 40.466 40.800 -0.008 0.000 0.899 318 D HN 0.884 nan 8.370 nan 0.000 0.525 319 G N 0.316 109.101 108.800 -0.025 0.000 2.184 319 G HA2 -0.295 3.636 3.960 -0.048 0.000 0.264 319 G HA3 -0.295 3.636 3.960 -0.048 0.000 0.264 319 G C 0.498 175.374 174.900 -0.040 0.000 0.975 319 G CA 0.672 45.754 45.100 -0.030 0.000 0.642 319 G HN 0.791 nan 8.290 nan 0.000 0.536 320 T N -0.501 114.030 114.554 -0.039 0.000 2.897 320 T HA 0.676 4.997 4.350 -0.048 0.000 0.294 320 T C 0.556 175.193 174.700 -0.104 0.000 1.004 320 T CA -0.583 61.489 62.100 -0.046 0.000 1.106 320 T CB 1.865 70.723 68.868 -0.016 0.000 0.949 320 T HN 0.481 nan 8.240 nan 0.000 0.520 321 I N 2.157 122.623 120.570 -0.174 0.000 2.440 321 I HA 0.283 4.424 4.170 -0.048 0.000 0.294 321 I C 0.255 176.176 176.117 -0.328 0.000 0.995 321 I CA -0.585 60.496 61.300 -0.364 0.000 1.306 321 I CB 1.027 38.579 38.000 -0.748 0.000 1.407 321 I HN 0.635 nan 8.210 nan 0.000 0.501 322 D N 5.112 125.336 120.400 -0.294 0.000 2.505 322 D HA 0.231 4.842 4.640 -0.048 0.000 0.242 322 D C 0.621 176.840 176.300 -0.135 0.000 1.136 322 D CA -0.359 53.557 54.000 -0.140 0.000 0.954 322 D CB 0.287 41.039 40.800 -0.079 0.000 1.002 322 D HN 0.278 nan 8.370 nan 0.000 0.512 323 F N 0.641 120.603 119.950 0.021 0.000 2.333 323 F HA -0.093 4.405 4.527 -0.048 0.000 0.300 323 F C 1.855 177.661 175.800 0.011 0.000 1.083 323 F CA 0.761 58.772 58.000 0.019 0.000 1.395 323 F CB 0.065 39.091 39.000 0.043 0.000 1.056 323 F HN 0.275 nan 8.300 nan 0.000 0.529 324 D N -0.760 119.739 120.400 0.165 0.000 2.317 324 D HA -0.087 4.524 4.640 -0.048 0.000 0.211 324 D C 0.470 176.803 176.300 0.055 0.000 0.966 324 D CA 0.655 54.714 54.000 0.097 0.000 0.876 324 D CB -0.402 40.441 40.800 0.071 0.000 0.927 324 D HN 0.151 nan 8.370 nan 0.000 0.519 325 D N -0.030 120.390 120.400 0.033 0.000 2.338 325 D HA 0.244 4.855 4.640 -0.048 0.000 0.255 325 D C 0.906 177.210 176.300 0.008 0.000 1.237 325 D CA -0.025 53.979 54.000 0.008 0.000 0.883 325 D CB 0.798 41.588 40.800 -0.017 0.000 1.087 325 D HN 0.036 nan 8.370 nan 0.000 0.485 326 G N 1.778 110.583 108.800 0.008 0.000 3.805 326 G HA2 0.010 3.941 3.960 -0.048 0.000 0.290 326 G HA3 0.010 3.941 3.960 -0.048 0.000 0.290 326 G C 1.151 176.047 174.900 -0.007 0.000 1.077 326 G CA 0.025 45.128 45.100 0.005 0.000 0.852 326 G HN 0.425 nan 8.290 nan 0.000 0.531 327 S N 0.121 115.814 115.700 -0.012 0.000 2.453 327 S HA -0.046 4.395 4.470 -0.048 0.000 0.231 327 S C 1.925 176.511 174.600 -0.024 0.000 1.005 327 S CA 1.099 59.289 58.200 -0.017 0.000 0.949 327 S CB 0.220 63.410 63.200 -0.017 0.000 0.774 327 S HN 0.319 nan 8.310 nan 0.000 0.510 328 K N 1.656 122.040 120.400 -0.027 0.000 2.099 328 K HA 0.185 4.476 4.320 -0.048 0.000 0.203 328 K C 0.570 177.148 176.600 -0.037 0.000 1.047 328 K CA 1.204 57.471 56.287 -0.034 0.000 0.963 328 K CB -0.040 32.439 32.500 -0.036 0.000 0.759 328 K HN 0.323 nan 8.250 nan 0.000 0.451 329 T N -1.424 113.113 114.554 -0.028 0.000 2.907 329 T HA 0.168 4.489 4.350 -0.048 0.000 0.344 329 T C -0.931 173.763 174.700 -0.011 0.000 1.675 329 T CA -0.589 61.495 62.100 -0.027 0.000 1.076 329 T CB 1.266 70.113 68.868 -0.035 0.000 1.483 329 T HN 0.101 nan 8.240 nan 0.000 0.487 330 E N 1.507 121.702 120.200 -0.008 0.000 2.442 330 E HA 0.182 4.503 4.350 -0.048 0.000 0.195 330 E C 1.091 177.695 176.600 0.006 0.000 1.030 330 E CA 0.295 56.698 56.400 0.006 0.000 0.869 330 E CB 0.178 29.884 29.700 0.010 0.000 0.857 330 E HN 0.508 nan 8.360 nan 0.000 0.505 331 N N 1.085 119.784 118.700 -0.002 0.000 2.802 331 N HA -0.006 4.705 4.740 -0.048 0.000 0.288 331 N C -0.750 174.765 175.510 0.007 0.000 1.268 331 N CA -0.062 52.988 53.050 -0.001 0.000 1.035 331 N CB 0.082 38.565 38.487 -0.007 0.000 1.353 331 N HN 0.047 nan 8.380 nan 0.000 0.522 332 T N -0.847 113.712 114.554 0.008 0.000 2.919 332 T HA 0.325 4.646 4.350 -0.048 0.000 0.302 332 T C 0.256 174.947 174.700 -0.014 0.000 1.031 332 T CA -0.417 61.693 62.100 0.016 0.000 1.127 332 T CB 1.608 70.501 68.868 0.041 0.000 0.952 332 T HN 0.127 nan 8.240 nan 0.000 0.540 333 R N 0.885 121.371 120.500 -0.025 0.000 2.869 333 R HA 0.837 5.148 4.340 -0.048 0.000 0.263 333 R C -1.466 174.834 176.300 0.000 0.000 1.066 333 R CA -0.988 55.043 56.100 -0.116 0.000 0.960 333 R CB 2.004 32.084 30.300 -0.365 0.000 1.221 333 R HN 0.582 nan 8.270 nan 0.000 0.474 334 V N 0.817 120.735 119.914 0.007 0.000 2.817 334 V HA 0.437 4.528 4.120 -0.048 0.000 0.303 334 V C -1.095 175.051 176.094 0.087 0.000 1.151 334 V CA -0.363 61.994 62.300 0.095 0.000 0.929 334 V CB 2.139 34.045 31.823 0.139 0.000 1.030 334 V HN 0.955 nan 8.190 nan 0.000 0.427 335 S N 6.248 121.981 115.700 0.055 0.000 2.578 335 S HA 0.975 5.416 4.470 -0.048 0.000 0.301 335 S C -1.040 173.426 174.600 -0.223 0.000 1.091 335 S CA -0.528 57.565 58.200 -0.179 0.000 1.032 335 S CB 1.857 64.886 63.200 -0.284 0.000 1.064 335 S HN 1.562 nan 8.310 nan 0.000 0.508 336 Y N -2.174 117.961 120.300 -0.275 0.000 2.558 336 Y HA 0.713 5.234 4.550 -0.048 0.000 0.333 336 Y C -3.348 172.251 175.900 -0.501 0.000 1.125 336 Y CA -2.784 55.035 58.100 -0.467 0.000 1.039 336 Y CB 0.314 38.472 38.460 -0.502 0.000 1.331 336 Y HN 0.485 nan 8.280 nan 0.000 0.456 337 P HA 0.110 nan 4.420 nan 0.000 0.269 337 P C 0.960 178.075 177.300 -0.309 0.000 1.215 337 P CA -0.119 62.730 63.100 -0.418 0.000 0.780 337 P CB 1.866 33.195 31.700 -0.618 0.000 0.898 338 I N 2.688 123.181 120.570 -0.129 0.000 2.315 338 I HA -0.320 3.821 4.170 -0.048 0.000 0.251 338 I C 1.982 178.151 176.117 0.086 0.000 1.125 338 I CA 1.481 62.790 61.300 0.015 0.000 1.392 338 I CB -0.344 37.673 38.000 0.028 0.000 1.065 338 I HN 0.371 nan 8.210 nan 0.000 0.424 339 Y N -1.325 119.051 120.300 0.127 0.000 2.680 339 Y HA -0.144 4.377 4.550 -0.048 0.000 0.303 339 Y C 2.010 177.999 175.900 0.148 0.000 1.166 339 Y CA 0.852 59.023 58.100 0.119 0.000 1.344 339 Y CB -1.867 36.653 38.460 0.100 0.000 1.002 339 Y HN 0.284 nan 8.280 nan 0.000 0.537 340 H N 0.123 119.086 119.070 -0.179 0.000 2.555 340 H HA 0.107 4.634 4.556 -0.048 0.000 0.269 340 H C -0.082 175.137 175.328 -0.182 0.000 0.988 340 H CA -0.065 55.858 56.048 -0.208 0.000 1.178 340 H CB 0.420 29.947 29.762 -0.392 0.000 1.373 340 H HN 0.192 nan 8.280 nan 0.000 0.588 341 I N 1.524 122.112 120.570 0.029 0.000 2.336 341 I HA -0.032 4.109 4.170 -0.048 0.000 0.292 341 I C 0.809 176.941 176.117 0.025 0.000 0.991 341 I CA -0.392 60.904 61.300 -0.006 0.000 1.227 341 I CB 1.541 39.562 38.000 0.034 0.000 1.366 341 I HN 0.112 nan 8.210 nan 0.000 0.466 342 D N 3.743 124.140 120.400 -0.004 0.000 2.084 342 D HA -0.145 4.466 4.640 -0.048 0.000 0.196 342 D C 0.908 177.216 176.300 0.013 0.000 0.985 342 D CA 1.411 55.414 54.000 0.006 0.000 0.826 342 D CB 0.204 40.995 40.800 -0.015 0.000 0.978 342 D HN 0.528 nan 8.370 nan 0.000 0.456 343 N N 0.788 119.489 118.700 0.001 0.000 2.807 343 N HA 0.206 4.917 4.740 -0.048 0.000 0.259 343 N C -0.512 175.003 175.510 0.010 0.000 1.149 343 N CA -0.134 52.916 53.050 0.001 0.000 1.042 343 N CB -0.077 38.403 38.487 -0.011 0.000 1.367 343 N HN 0.215 nan 8.380 nan 0.000 0.516 344 I N -1.094 119.491 120.570 0.025 0.000 3.042 344 I HA 0.506 4.647 4.170 -0.048 0.000 0.310 344 I C -0.493 175.644 176.117 0.034 0.000 1.117 344 I CA -1.079 60.240 61.300 0.033 0.000 1.003 344 I CB 1.573 39.607 38.000 0.058 0.000 1.228 344 I HN -0.223 nan 8.210 nan 0.000 0.443 345 V N 3.285 123.219 119.914 0.035 0.000 2.530 345 V HA 0.434 4.525 4.120 -0.048 0.000 0.282 345 V C 0.068 176.191 176.094 0.048 0.000 1.048 345 V CA -0.036 62.285 62.300 0.035 0.000 0.997 345 V CB 0.723 32.565 31.823 0.031 0.000 0.987 345 V HN 0.930 nan 8.190 nan 0.000 0.477 346 K N 4.590 125.016 120.400 0.044 0.000 2.579 346 K HA 0.552 4.843 4.320 -0.048 0.000 0.284 346 K C -2.264 174.359 176.600 0.039 0.000 0.990 346 K CA -1.183 55.134 56.287 0.050 0.000 0.880 346 K CB 1.096 33.630 32.500 0.057 0.000 1.488 346 K HN 0.299 nan 8.250 nan 0.000 0.425 347 P HA -0.033 nan 4.420 nan 0.000 0.229 347 P C 0.048 177.387 177.300 0.065 0.000 1.160 347 P CA 0.415 63.545 63.100 0.051 0.000 0.777 347 P CB 0.322 32.047 31.700 0.043 0.000 0.814 348 V N 0.555 120.504 119.914 0.058 0.000 2.417 348 V HA 0.259 4.351 4.120 -0.048 0.000 0.291 348 V C -0.022 176.116 176.094 0.074 0.000 1.024 348 V CA -0.638 61.702 62.300 0.067 0.000 0.861 348 V CB 1.766 33.619 31.823 0.050 0.000 0.985 348 V HN -0.046 nan 8.190 nan 0.000 0.436 349 S N 7.846 123.601 115.700 0.092 0.000 3.829 349 S HA 0.255 4.696 4.470 -0.048 0.000 0.250 349 S C -0.165 174.509 174.600 0.123 0.000 1.263 349 S CA -0.153 58.104 58.200 0.095 0.000 0.955 349 S CB -0.854 62.398 63.200 0.088 0.000 1.611 349 S HN 0.803 nan 8.310 nan 0.000 0.483 350 K N -0.296 120.163 120.400 0.098 0.000 2.555 350 K HA 0.867 5.159 4.320 -0.048 0.000 0.279 350 K C -1.045 175.583 176.600 0.046 0.000 0.986 350 K CA -1.130 55.222 56.287 0.108 0.000 0.880 350 K CB 1.446 34.024 32.500 0.130 0.000 1.474 350 K HN 0.222 nan 8.250 nan 0.000 0.433 351 A N 0.670 123.499 122.820 0.015 0.000 2.524 351 A HA 0.797 5.088 4.320 -0.048 0.000 0.303 351 A C -0.304 177.244 177.584 -0.060 0.000 1.195 351 A CA -0.439 51.583 52.037 -0.024 0.000 0.651 351 A CB 0.613 19.585 19.000 -0.047 0.000 1.323 351 A HN 0.894 nan 8.150 nan 0.000 0.479 352 G N -1.102 107.664 108.800 -0.057 0.000 2.516 352 G HA2 0.472 4.404 3.960 -0.048 0.000 0.276 352 G HA3 0.472 4.404 3.960 -0.048 0.000 0.276 352 G C -0.191 174.627 174.900 -0.137 0.000 1.390 352 G CA -0.393 44.673 45.100 -0.056 0.000 1.050 352 G HN 0.691 nan 8.290 nan 0.000 0.519 353 H N -0.262 118.848 119.070 0.067 0.000 2.732 353 H HA 0.338 4.865 4.556 -0.048 0.000 0.351 353 H C 0.699 175.992 175.328 -0.059 0.000 1.090 353 H CA 0.249 56.374 56.048 0.128 0.000 1.431 353 H CB 0.966 30.974 29.762 0.411 0.000 1.447 353 H HN 0.536 nan 8.280 nan 0.000 0.582 354 A N 2.322 124.975 122.820 -0.278 0.000 2.450 354 A HA 0.153 4.444 4.320 -0.048 0.000 0.255 354 A C 1.237 178.855 177.584 0.056 0.000 1.096 354 A CA -0.029 51.833 52.037 -0.291 0.000 0.778 354 A CB 0.017 18.604 19.000 -0.687 0.000 1.031 354 A HN 0.866 nan 8.150 nan 0.000 0.494 355 T N -0.941 113.627 114.554 0.022 0.000 3.023 355 T HA 0.252 4.573 4.350 -0.048 0.000 0.253 355 T C 0.362 175.094 174.700 0.055 0.000 1.038 355 T CA 0.088 62.233 62.100 0.074 0.000 0.962 355 T CB 0.146 69.047 68.868 0.055 0.000 1.018 355 T HN 0.432 nan 8.240 nan 0.000 0.521 356 K N 1.929 122.325 120.400 -0.008 0.000 2.463 356 K HA 0.627 4.918 4.320 -0.048 0.000 0.255 356 K C -1.525 175.029 176.600 -0.077 0.000 0.942 356 K CA -0.553 55.734 56.287 0.001 0.000 0.814 356 K CB 2.693 35.118 32.500 -0.125 0.000 1.122 356 K HN 0.027 nan 8.250 nan 0.000 0.425 357 V N 5.067 124.980 119.914 -0.002 0.000 2.350 357 V HA 0.416 4.507 4.120 -0.048 0.000 0.285 357 V C -0.278 175.739 176.094 -0.129 0.000 1.014 357 V CA -0.867 61.403 62.300 -0.051 0.000 0.831 357 V CB 1.134 32.954 31.823 -0.005 0.000 1.000 357 V HN 0.546 nan 8.190 nan 0.000 0.433 358 I N 5.598 126.085 120.570 -0.139 0.000 2.354 358 I HA 0.486 4.627 4.170 -0.048 0.000 0.292 358 I C -0.658 175.548 176.117 0.149 0.000 0.989 358 I CA -0.084 61.164 61.300 -0.088 0.000 1.188 358 I CB 1.310 39.191 38.000 -0.199 0.000 1.342 358 I HN 0.301 nan 8.210 nan 0.000 0.457 359 F N 6.540 126.517 119.950 0.045 0.000 2.385 359 F HA 0.473 4.968 4.527 -0.053 0.000 0.360 359 F C -0.002 175.730 175.800 -0.114 0.000 1.122 359 F CA -1.150 56.770 58.000 -0.134 0.000 1.090 359 F CB 0.667 39.638 39.000 -0.048 0.000 1.150 359 F HN 0.121 nan 8.300 nan 0.000 0.472 360 L N 2.925 124.146 121.223 -0.003 0.000 2.289 360 L HA 0.551 4.862 4.340 -0.048 0.000 0.285 360 L C 0.360 177.268 176.870 0.063 0.000 1.049 360 L CA -0.353 54.516 54.840 0.048 0.000 0.804 360 L CB 1.683 43.771 42.059 0.049 0.000 1.195 360 L HN 0.565 nan 8.230 nan 0.000 0.428 361 T N 2.219 116.866 114.554 0.154 0.000 2.879 361 T HA 0.630 4.951 4.350 -0.048 0.000 0.290 361 T C -0.582 174.209 174.700 0.153 0.000 0.993 361 T CA -0.458 61.772 62.100 0.216 0.000 0.975 361 T CB 1.368 70.459 68.868 0.372 0.000 0.981 361 T HN 0.639 nan 8.240 nan 0.000 0.439 362 A N 4.130 127.019 122.820 0.115 0.000 2.621 362 A HA 0.442 4.733 4.320 -0.048 0.000 0.329 362 A C 0.039 177.789 177.584 0.276 0.000 1.458 362 A CA -0.542 51.584 52.037 0.147 0.000 1.052 362 A CB -0.250 18.834 19.000 0.140 0.000 1.142 362 A HN 0.810 nan 8.150 nan 0.000 0.523 363 D N 3.023 123.642 120.400 0.365 0.000 2.344 363 D HA 0.419 5.030 4.640 -0.048 0.000 0.253 363 D C 1.132 177.804 176.300 0.621 0.000 1.255 363 D CA 0.524 54.828 54.000 0.506 0.000 0.894 363 D CB 1.090 42.216 40.800 0.544 0.000 1.067 363 D HN 0.400 nan 8.370 nan 0.000 0.492 364 A N 3.669 126.729 122.820 0.399 0.000 2.014 364 A HA -0.094 4.197 4.320 -0.048 0.000 0.218 364 A C 1.736 179.306 177.584 -0.023 0.000 1.163 364 A CA 0.656 52.663 52.037 -0.051 0.000 0.652 364 A CB -0.626 18.163 19.000 -0.353 0.000 0.808 364 A HN 0.647 nan 8.150 nan 0.000 0.449 365 F N -0.110 119.964 119.950 0.208 0.000 2.365 365 F HA 0.185 4.687 4.527 -0.043 0.000 0.300 365 F C 1.926 177.874 175.800 0.246 0.000 1.090 365 F CA 0.973 59.087 58.000 0.189 0.000 1.408 365 F CB -0.247 38.871 39.000 0.197 0.000 1.060 365 F HN 0.366 nan 8.300 nan 0.000 0.534 366 G N 0.416 109.504 108.800 0.480 0.000 2.246 366 G HA2 -0.241 3.690 3.960 -0.048 0.000 0.273 366 G HA3 -0.241 3.690 3.960 -0.048 0.000 0.273 366 G C 0.615 175.842 174.900 0.545 0.000 1.055 366 G CA 0.374 45.758 45.100 0.473 0.000 0.851 366 G HN 0.279 nan 8.290 nan 0.000 0.500 367 V N -0.385 119.792 119.914 0.438 0.000 2.911 367 V HA 0.313 4.404 4.120 -0.048 0.000 0.237 367 V C 1.789 178.104 176.094 0.370 0.000 1.156 367 V CA 0.779 63.298 62.300 0.364 0.000 1.180 367 V CB -0.042 31.794 31.823 0.021 0.000 0.932 367 V HN 0.404 nan 8.190 nan 0.000 0.483 368 L N 3.288 124.614 121.223 0.171 0.000 2.439 368 L HA 0.236 4.547 4.340 -0.048 0.000 0.269 368 L C -1.986 174.963 176.870 0.132 0.000 1.179 368 L CA -1.345 53.531 54.840 0.059 0.000 0.828 368 L CB 0.245 42.347 42.059 0.072 0.000 1.106 368 L HN 0.151 nan 8.230 nan 0.000 0.467 369 P HA 0.152 nan 4.420 nan 0.000 0.274 369 P C -2.372 174.956 177.300 0.046 0.000 1.237 369 P CA -1.590 61.538 63.100 0.046 0.000 0.793 369 P CB 0.386 32.073 31.700 -0.021 0.000 0.977 370 P HA -0.104 nan 4.420 nan 0.000 0.216 370 P C 0.367 177.679 177.300 0.020 0.000 1.150 370 P CA 1.439 64.554 63.100 0.025 0.000 0.843 370 P CB 0.222 31.927 31.700 0.009 0.000 0.787 371 V N -2.324 117.594 119.914 0.007 0.000 2.969 371 V HA 0.520 4.611 4.120 -0.048 0.000 0.304 371 V C -1.592 174.500 176.094 -0.002 0.000 1.192 371 V CA -0.520 61.788 62.300 0.013 0.000 0.962 371 V CB 2.416 34.241 31.823 0.004 0.000 1.045 371 V HN -0.197 nan 8.190 nan 0.000 0.428 372 S N 4.077 119.790 115.700 0.022 0.000 2.546 372 S HA 0.678 5.119 4.470 -0.048 0.000 0.274 372 S C -1.154 173.456 174.600 0.017 0.000 1.121 372 S CA -0.758 57.435 58.200 -0.012 0.000 0.887 372 S CB 1.933 65.105 63.200 -0.046 0.000 1.094 372 S HN 0.920 nan 8.310 nan 0.000 0.474 373 R N 1.996 122.478 120.500 -0.029 0.000 2.207 373 R HA 0.547 4.858 4.340 -0.048 0.000 0.334 373 R C -1.342 174.860 176.300 -0.163 0.000 1.013 373 R CA -0.430 55.597 56.100 -0.122 0.000 0.858 373 R CB -0.231 30.022 30.300 -0.079 0.000 1.094 373 R HN 0.436 nan 8.270 nan 0.000 0.457 374 L N 3.391 124.474 121.223 -0.232 0.000 2.375 374 L HA 0.421 4.732 4.340 -0.048 0.000 0.271 374 L C 0.587 177.379 176.870 -0.130 0.000 1.107 374 L CA 0.159 54.917 54.840 -0.138 0.000 0.806 374 L CB 1.436 43.431 42.059 -0.106 0.000 1.146 374 L HN 0.897 nan 8.230 nan 0.000 0.447 375 T N -0.935 113.586 114.554 -0.055 0.000 2.874 375 T HA 0.498 4.819 4.350 -0.048 0.000 0.281 375 T C 1.259 175.946 174.700 -0.023 0.000 0.994 375 T CA -0.176 61.895 62.100 -0.048 0.000 1.015 375 T CB 0.958 69.810 68.868 -0.027 0.000 1.028 375 T HN 0.607 nan 8.240 nan 0.000 0.523 376 A N 0.788 123.593 122.820 -0.025 0.000 1.948 376 A HA -0.114 4.177 4.320 -0.048 0.000 0.220 376 A C 1.944 179.550 177.584 0.038 0.000 1.177 376 A CA 1.975 54.008 52.037 -0.006 0.000 0.636 376 A CB -1.117 17.874 19.000 -0.015 0.000 0.815 376 A HN 0.893 nan 8.150 nan 0.000 0.449 377 D N -0.797 119.626 120.400 0.038 0.000 2.123 377 D HA -0.081 4.530 4.640 -0.048 0.000 0.200 377 D C 2.244 178.615 176.300 0.120 0.000 0.976 377 D CA 1.177 55.215 54.000 0.063 0.000 0.831 377 D CB -0.306 40.510 40.800 0.027 0.000 0.974 377 D HN 0.591 nan 8.370 nan 0.000 0.469 378 Q N -0.261 119.611 119.800 0.120 0.000 2.170 378 Q HA -0.087 4.224 4.340 -0.048 0.000 0.203 378 Q C 1.930 178.175 176.000 0.409 0.000 0.976 378 Q CA 1.213 57.161 55.803 0.242 0.000 0.858 378 Q CB -0.032 28.827 28.738 0.202 0.000 0.907 378 Q HN 0.242 nan 8.270 nan 0.000 0.433 379 T N 1.130 115.854 114.554 0.282 0.000 2.652 379 T HA -0.205 4.116 4.350 -0.048 0.000 0.267 379 T C 1.767 176.744 174.700 0.461 0.000 1.039 379 T CA 1.369 63.687 62.100 0.365 0.000 1.153 379 T CB -0.193 68.758 68.868 0.139 0.000 0.863 379 T HN 0.336 nan 8.240 nan 0.000 0.428 380 Q N -0.519 119.454 119.800 0.289 0.000 2.050 380 Q HA -0.141 4.170 4.340 -0.048 0.000 0.202 380 Q C 2.132 178.295 176.000 0.273 0.000 0.980 380 Q CA 1.650 57.606 55.803 0.256 0.000 0.840 380 Q CB -0.356 28.483 28.738 0.170 0.000 0.898 380 Q HN 0.612 nan 8.270 nan 0.000 0.424 381 Y N 0.835 121.202 120.300 0.111 0.000 2.097 381 Y HA -0.290 4.250 4.550 -0.017 0.000 0.282 381 Y C 2.227 178.130 175.900 0.005 0.000 1.152 381 Y CA 1.858 59.925 58.100 -0.056 0.000 1.136 381 Y CB -0.161 38.116 38.460 -0.305 0.000 0.975 381 Y HN 0.218 nan 8.280 nan 0.000 0.498 382 H N -1.536 117.805 119.070 0.452 0.000 2.462 382 H HA -0.147 4.376 4.556 -0.055 0.000 0.292 382 H C 2.113 177.542 175.328 0.167 0.000 1.049 382 H CA 1.535 57.850 56.048 0.445 0.000 1.334 382 H CB -0.581 29.558 29.762 0.629 0.000 1.404 382 H HN 0.486 nan 8.280 nan 0.000 0.544 383 F N 1.187 121.161 119.950 0.041 0.000 2.113 383 F HA -0.145 4.350 4.527 -0.052 0.000 0.297 383 F C 2.269 177.863 175.800 -0.343 0.000 1.103 383 F CA 0.788 58.604 58.000 -0.306 0.000 1.248 383 F CB -0.204 38.690 39.000 -0.176 0.000 0.999 383 F HN -0.044 nan 8.300 nan 0.000 0.475 384 L N -0.642 120.434 121.223 -0.245 0.000 2.093 384 L HA -0.203 4.108 4.340 -0.048 0.000 0.208 384 L C 2.454 179.097 176.870 -0.379 0.000 1.085 384 L CA 1.240 55.800 54.840 -0.466 0.000 0.755 384 L CB -0.716 41.003 42.059 -0.566 0.000 0.904 384 L HN 0.095 nan 8.230 nan 0.000 0.435 385 S N -0.221 115.349 115.700 -0.215 0.000 2.368 385 S HA -0.035 4.406 4.470 -0.048 0.000 0.224 385 S C 1.447 176.016 174.600 -0.053 0.000 1.029 385 S CA 0.817 59.021 58.200 0.007 0.000 0.988 385 S CB -0.450 62.852 63.200 0.170 0.000 0.838 385 S HN 0.605 nan 8.310 nan 0.000 0.462 386 G N 1.891 110.409 108.800 -0.470 0.000 2.366 386 G HA2 -0.289 3.642 3.960 -0.048 0.000 0.299 386 G HA3 -0.289 3.642 3.960 -0.048 0.000 0.299 386 G C -0.145 174.490 174.900 -0.442 0.000 1.020 386 G CA 0.127 44.569 45.100 -1.095 0.000 1.026 386 G HN 0.437 nan 8.290 nan 0.000 0.512 387 F N 1.188 121.009 119.950 -0.215 0.000 2.456 387 F HA 0.651 5.152 4.527 -0.044 0.000 0.358 387 F C 0.674 176.499 175.800 0.042 0.000 1.095 387 F CA 0.859 58.684 58.000 -0.290 0.000 1.216 387 F CB 1.582 40.386 39.000 -0.327 0.000 1.125 387 F HN 0.396 nan 8.300 nan 0.000 0.549 388 T N 3.416 117.447 114.554 -0.871 0.000 2.676 388 T HA 0.678 4.999 4.350 -0.048 0.000 0.299 388 T C -1.993 172.373 174.700 -0.557 0.000 1.657 388 T CA -0.123 61.686 62.100 -0.485 0.000 0.985 388 T CB 0.179 69.070 68.868 0.038 0.000 1.926 388 T HN 1.006 nan 8.240 nan 0.000 0.456 389 A N 1.192 123.896 122.820 -0.194 0.000 2.371 389 A HA 0.773 5.064 4.320 -0.048 0.000 0.311 389 A C -0.734 176.840 177.584 -0.018 0.000 1.068 389 A CA -0.643 51.330 52.037 -0.108 0.000 0.744 389 A CB 1.314 20.331 19.000 0.028 0.000 1.239 389 A HN 0.688 nan 8.150 nan 0.000 0.435 390 K N 1.982 122.368 120.400 -0.023 0.000 2.142 390 K HA 0.347 4.638 4.320 -0.048 0.000 0.250 390 K C 0.822 177.442 176.600 0.032 0.000 1.148 390 K CA 0.048 56.344 56.287 0.016 0.000 1.040 390 K CB 0.175 32.676 32.500 0.001 0.000 1.569 390 K HN 0.730 nan 8.250 nan 0.000 0.361 391 L N 0.538 121.799 121.223 0.063 0.000 2.592 391 L HA 0.506 4.817 4.340 -0.048 0.000 0.227 391 L C 0.747 177.654 176.870 0.061 0.000 1.127 391 L CA 0.957 55.844 54.840 0.078 0.000 0.884 391 L CB -0.733 41.403 42.059 0.129 0.000 1.065 391 L HN 0.632 nan 8.230 nan 0.000 0.457 392 A N -3.490 119.367 122.820 0.061 0.000 2.506 392 A HA 0.788 5.079 4.320 -0.048 0.000 0.305 392 A C 0.977 178.607 177.584 0.077 0.000 1.166 392 A CA 0.126 52.198 52.037 0.058 0.000 0.638 392 A CB -0.020 19.016 19.000 0.060 0.000 1.336 392 A HN 1.810 nan 8.150 nan 0.000 0.493 393 G N -3.313 105.540 108.800 0.089 0.000 2.184 393 G HA2 0.420 4.351 3.960 -0.048 0.000 0.206 393 G HA3 0.420 4.351 3.960 -0.048 0.000 0.206 393 G C 0.869 175.789 174.900 0.033 0.000 0.995 393 G CA 1.644 46.819 45.100 0.124 0.000 0.651 393 G HN 2.690 nan 8.290 nan 0.000 0.511 394 T N -3.072 111.467 114.554 -0.023 0.000 4.382 394 T HA 0.728 5.049 4.350 -0.048 0.000 0.300 394 T C 0.852 175.506 174.700 -0.077 0.000 0.936 394 T CA 2.092 64.132 62.100 -0.101 0.000 0.660 394 T CB -0.558 nan 68.868 nan 0.000 1.055 394 T HN 2.342 nan 8.240 nan 0.000 0.765 395 E N -1.126 119.053 120.200 -0.036 0.000 4.238 395 E HA 0.576 4.897 4.350 -0.048 0.000 0.227 395 E C -0.189 176.405 176.600 -0.010 0.000 1.171 395 E CA 0.926 57.309 56.400 -0.027 0.000 0.842 395 E CB -2.080 nan 29.700 nan 0.000 0.860 395 E HN 1.687 nan 8.360 nan 0.000 0.459 396 R N -0.117 120.387 120.500 0.007 0.000 2.051 396 R HA 0.882 5.193 4.340 -0.048 0.000 0.121 396 R C 2.478 178.793 176.300 0.026 0.000 1.832 396 R CA 1.122 57.233 56.100 0.018 0.000 1.595 396 R CB -1.108 nan 30.300 nan 0.000 1.315 396 R HN 2.117 nan 8.270 nan 0.000 0.472 397 G N -0.932 107.900 108.800 0.052 0.000 2.467 397 G HA2 0.107 4.038 3.960 -0.048 0.000 0.334 397 G HA3 0.107 4.038 3.960 -0.048 0.000 0.334 397 G C 0.856 175.788 174.900 0.053 0.000 0.855 397 G CA 2.694 47.837 45.100 0.071 0.000 0.815 397 G HN 2.366 nan 8.290 nan 0.000 0.507 398 I N -5.318 115.268 120.570 0.027 0.000 3.916 398 I HA 0.494 4.635 4.170 -0.048 0.000 0.378 398 I C 1.874 177.984 176.117 -0.011 0.000 0.623 398 I CA 1.435 62.740 61.300 0.009 0.000 1.237 398 I CB -1.098 nan 38.000 nan 0.000 3.555 398 I HN 0.908 nan 8.210 nan 0.000 1.005 399 T N -0.815 113.732 114.554 -0.012 0.000 3.040 399 T HA 0.726 5.047 4.350 -0.048 0.000 0.250 399 T C 0.921 175.604 174.700 -0.029 0.000 1.058 399 T CA 2.616 64.703 62.100 -0.022 0.000 0.988 399 T CB -0.035 68.820 68.868 -0.021 0.000 0.993 399 T HN 2.003 nan 8.240 nan 0.000 0.519 400 E N 0.923 121.107 120.200 -0.027 0.000 2.417 400 E HA 0.702 5.023 4.350 -0.048 0.000 0.200 400 E C -3.024 173.538 176.600 -0.062 0.000 0.791 400 E CA -1.451 54.925 56.400 -0.040 0.000 0.911 400 E CB -0.685 29.006 29.700 -0.015 0.000 1.936 400 E HN 0.185 nan 8.360 nan 0.000 0.395 401 P HA 0.288 nan 4.420 nan 0.000 0.267 401 P C -0.916 176.320 177.300 -0.108 0.000 1.205 401 P CA 0.246 63.304 63.100 -0.069 0.000 0.765 401 P CB 0.839 32.466 31.700 -0.120 0.000 0.828 402 T N 6.170 120.686 114.554 -0.064 0.000 2.753 402 T HA 0.305 4.626 4.350 -0.048 0.000 0.297 402 T C -2.286 172.376 174.700 -0.063 0.000 0.981 402 T CA -1.679 60.386 62.100 -0.058 0.000 0.956 402 T CB 0.372 69.222 68.868 -0.030 0.000 0.936 402 T HN 0.288 nan 8.240 nan 0.000 0.463 403 P HA 0.129 nan 4.420 nan 0.000 0.264 403 P C -0.296 176.978 177.300 -0.043 0.000 1.193 403 P CA 0.198 63.291 63.100 -0.012 0.000 0.763 403 P CB 0.640 32.510 31.700 0.284 0.000 0.810 404 T N 2.531 116.937 114.554 -0.247 0.000 2.894 404 T HA 0.585 4.906 4.350 -0.048 0.000 0.309 404 T C -1.733 172.750 174.700 -0.361 0.000 1.208 404 T CA -0.498 61.502 62.100 -0.166 0.000 1.016 404 T CB 0.590 69.403 68.868 -0.091 0.000 1.192 404 T HN 0.018 nan 8.240 nan 0.000 0.491 405 F N 2.720 122.676 119.950 0.009 0.000 2.325 405 F HA 0.519 5.015 4.527 -0.050 0.000 0.369 405 F C 0.687 176.439 175.800 -0.081 0.000 1.095 405 F CA -0.588 57.395 58.000 -0.029 0.000 1.082 405 F CB 1.700 40.681 39.000 -0.032 0.000 1.289 405 F HN 0.408 nan 8.300 nan 0.000 0.462 406 S N 3.317 118.987 115.700 -0.049 0.000 2.488 406 S HA 0.681 5.122 4.470 -0.048 0.000 0.310 406 S C 0.102 174.571 174.600 -0.219 0.000 1.093 406 S CA -0.696 57.451 58.200 -0.088 0.000 1.129 406 S CB 0.037 63.195 63.200 -0.071 0.000 0.989 406 S HN 0.720 nan 8.310 nan 0.000 0.479 407 A N 3.026 125.749 122.820 -0.162 0.000 2.598 407 A HA 0.169 4.460 4.320 -0.048 0.000 0.239 407 A C 1.465 178.751 177.584 -0.498 0.000 1.032 407 A CA 0.581 52.435 52.037 -0.304 0.000 0.760 407 A CB -1.248 17.649 19.000 -0.172 0.000 0.946 407 A HN 1.725 nan 8.150 nan 0.000 0.512 408 C N 0.340 119.109 119.300 -0.885 0.000 4.326 408 C HA -0.230 4.202 4.460 -0.048 0.000 0.284 408 C C 0.723 175.439 174.990 -0.457 0.000 1.419 408 C CA 0.706 58.971 59.018 -1.254 0.000 1.920 408 C CB -3.240 24.001 27.740 -0.832 0.000 1.306 408 C HN 1.710 nan 8.230 nan 0.000 0.786 409 F N -1.948 117.830 119.950 -0.287 0.000 3.074 409 F HA -0.067 4.429 4.527 -0.051 0.000 0.289 409 F C 1.022 176.980 175.800 0.264 0.000 0.863 409 F CA 1.723 59.747 58.000 0.041 0.000 1.121 409 F CB -1.539 37.556 39.000 0.159 0.000 1.169 409 F HN 0.879 nan 8.300 nan 0.000 0.570 410 G N -1.597 107.297 108.800 0.157 0.000 4.713 410 G HA2 0.506 4.437 3.960 -0.048 0.000 0.227 410 G HA3 0.506 4.437 3.960 -0.048 0.000 0.227 410 G C 0.575 175.388 174.900 -0.146 0.000 2.776 410 G CA 0.008 45.167 45.100 0.099 0.000 0.692 410 G HN 0.680 nan 8.290 nan 0.000 0.221 411 A N 0.500 123.219 122.820 -0.169 0.000 1.978 411 A HA 0.245 4.536 4.320 -0.048 0.000 0.220 411 A C 2.671 180.114 177.584 -0.236 0.000 1.170 411 A CA 2.528 54.491 52.037 -0.123 0.000 0.636 411 A CB -0.307 18.676 19.000 -0.029 0.000 0.810 411 A HN 1.487 nan 8.150 nan 0.000 0.448 412 A N -1.637 120.866 122.820 -0.528 0.000 2.178 412 A HA 0.124 4.415 4.320 -0.048 0.000 0.218 412 A C 1.273 178.386 177.584 -0.785 0.000 1.157 412 A CA 1.290 52.892 52.037 -0.726 0.000 0.689 412 A CB -0.600 17.828 19.000 -0.953 0.000 0.787 412 A HN 0.557 nan 8.150 nan 0.000 0.465 413 F N -1.857 118.045 119.950 -0.079 0.000 2.746 413 F HA 0.385 4.883 4.527 -0.049 0.000 0.320 413 F C -0.097 175.549 175.800 -0.256 0.000 1.097 413 F CA -1.336 56.568 58.000 -0.160 0.000 1.195 413 F CB -0.012 38.874 39.000 -0.190 0.000 1.056 413 F HN -0.122 nan 8.300 nan 0.000 0.562 414 L N 0.436 121.601 121.223 -0.097 0.000 2.367 414 L HA 0.269 4.581 4.340 -0.048 0.000 0.275 414 L C 1.220 178.142 176.870 0.088 0.000 1.129 414 L CA 0.470 55.263 54.840 -0.078 0.000 0.839 414 L CB 1.089 43.122 42.059 -0.043 0.000 1.133 414 L HN -0.009 nan 8.230 nan 0.000 0.453 415 S N 2.733 118.450 115.700 0.029 0.000 2.512 415 S HA 0.397 4.838 4.470 -0.048 0.000 0.216 415 S C 0.424 174.768 174.600 -0.426 0.000 1.006 415 S CA -0.160 57.782 58.200 -0.430 0.000 0.915 415 S CB 0.333 63.172 63.200 -0.602 0.000 0.824 415 S HN 0.349 nan 8.310 nan 0.000 0.497 416 L N 0.354 121.589 121.223 0.020 0.000 2.271 416 L HA 0.529 4.840 4.340 -0.048 0.000 0.265 416 L C -0.039 176.788 176.870 -0.071 0.000 1.013 416 L CA -1.166 53.637 54.840 -0.062 0.000 0.820 416 L CB 0.666 42.541 42.059 -0.307 0.000 1.352 416 L HN 0.125 nan 8.230 nan 0.000 0.443 417 H N 1.045 119.897 119.070 -0.364 0.000 2.815 417 H HA 0.056 4.582 4.556 -0.050 0.000 0.350 417 H C -1.927 173.106 175.328 -0.491 0.000 1.080 417 H CA -0.662 54.922 56.048 -0.774 0.000 1.433 417 H CB 1.177 30.644 29.762 -0.491 0.000 1.432 417 H HN 0.185 nan 8.280 nan 0.000 0.592 418 P HA -0.231 nan 4.420 nan 0.000 0.217 418 P C 1.273 178.478 177.300 -0.159 0.000 1.151 418 P CA 2.599 65.392 63.100 -0.512 0.000 0.849 418 P CB 0.040 31.349 31.700 -0.651 0.000 0.787 419 T N -3.553 110.959 114.554 -0.071 0.000 2.881 419 T HA -0.187 4.135 4.350 -0.048 0.000 0.270 419 T C 1.804 176.514 174.700 0.017 0.000 1.068 419 T CA 1.036 63.163 62.100 0.044 0.000 1.131 419 T CB -0.924 68.027 68.868 0.138 0.000 0.871 419 T HN 0.242 nan 8.240 nan 0.000 0.479 420 Q N -0.090 119.678 119.800 -0.053 0.000 2.119 420 Q HA -0.063 4.248 4.340 -0.048 0.000 0.201 420 Q C 1.979 177.858 176.000 -0.201 0.000 0.972 420 Q CA 1.498 57.192 55.803 -0.182 0.000 0.847 420 Q CB -0.341 28.199 28.738 -0.329 0.000 0.903 420 Q HN 0.687 nan 8.270 nan 0.000 0.433 421 Y N -0.045 120.261 120.300 0.010 0.000 2.263 421 Y HA -0.094 4.426 4.550 -0.050 0.000 0.292 421 Y C 2.415 178.435 175.900 0.200 0.000 1.130 421 Y CA 0.824 58.998 58.100 0.124 0.000 1.179 421 Y CB -0.408 38.154 38.460 0.169 0.000 0.998 421 Y HN 0.110 nan 8.280 nan 0.000 0.532 422 A N 0.061 123.097 122.820 0.360 0.000 1.902 422 A HA -0.228 4.063 4.320 -0.048 0.000 0.217 422 A C 2.079 179.702 177.584 0.065 0.000 1.181 422 A CA 2.016 54.213 52.037 0.266 0.000 0.623 422 A CB -0.566 18.578 19.000 0.241 0.000 0.818 422 A HN 0.350 nan 8.150 nan 0.000 0.443 423 E N -0.294 119.927 120.200 0.036 0.000 2.047 423 E HA -0.115 4.206 4.350 -0.048 0.000 0.191 423 E C 1.955 178.531 176.600 -0.040 0.000 0.987 423 E CA 1.353 57.745 56.400 -0.013 0.000 0.799 423 E CB -0.628 29.057 29.700 -0.024 0.000 0.752 423 E HN 0.244 nan 8.360 nan 0.000 0.449 424 V N 0.656 120.551 119.914 -0.032 0.000 2.407 424 V HA -0.158 3.933 4.120 -0.048 0.000 0.248 424 V C 2.237 178.284 176.094 -0.078 0.000 1.055 424 V CA 1.614 63.885 62.300 -0.048 0.000 1.049 424 V CB -0.307 31.504 31.823 -0.019 0.000 0.662 424 V HN 0.403 nan 8.190 nan 0.000 0.455 425 L N -0.252 120.947 121.223 -0.041 0.000 2.027 425 L HA -0.089 4.222 4.340 -0.048 0.000 0.206 425 L C 2.521 179.285 176.870 -0.176 0.000 1.074 425 L CA 2.359 57.145 54.840 -0.090 0.000 0.745 425 L CB -0.591 41.363 42.059 -0.175 0.000 0.898 425 L HN 0.289 nan 8.230 nan 0.000 0.433 426 V N 0.661 120.490 119.914 -0.142 0.000 2.407 426 V HA -0.298 3.793 4.120 -0.048 0.000 0.248 426 V C 2.697 178.704 176.094 -0.144 0.000 1.055 426 V CA 2.022 64.251 62.300 -0.119 0.000 1.049 426 V CB -0.698 31.085 31.823 -0.066 0.000 0.662 426 V HN 0.506 nan 8.190 nan 0.000 0.455 427 K N -0.042 120.265 120.400 -0.156 0.000 2.026 427 K HA -0.204 4.087 4.320 -0.048 0.000 0.208 427 K C 2.411 178.849 176.600 -0.270 0.000 1.048 427 K CA 1.275 57.461 56.287 -0.169 0.000 0.929 427 K CB -0.091 32.325 32.500 -0.139 0.000 0.713 427 K HN 0.243 nan 8.250 nan 0.000 0.439 428 R N 0.440 120.675 120.500 -0.443 0.000 2.075 428 R HA -0.034 4.277 4.340 -0.048 0.000 0.232 428 R C 2.324 178.189 176.300 -0.725 0.000 1.126 428 R CA 1.403 56.999 56.100 -0.840 0.000 0.963 428 R CB -0.593 28.731 30.300 -1.627 0.000 0.858 428 R HN 0.389 nan 8.270 nan 0.000 0.435 429 M N 0.621 119.941 119.600 -0.465 0.000 2.117 429 M HA -0.180 4.271 4.480 -0.048 0.000 0.262 429 M C 2.285 178.532 176.300 -0.089 0.000 1.065 429 M CA 1.691 56.910 55.300 -0.134 0.000 1.114 429 M CB -0.259 32.317 32.600 -0.040 0.000 1.361 429 M HN 0.151 nan 8.290 nan 0.000 0.408 430 Q N -0.071 119.655 119.800 -0.123 0.000 2.050 430 Q HA -0.129 4.182 4.340 -0.048 0.000 0.202 430 Q C 2.240 178.186 176.000 -0.089 0.000 0.980 430 Q CA 1.654 57.404 55.803 -0.088 0.000 0.840 430 Q CB -0.299 28.388 28.738 -0.085 0.000 0.898 430 Q HN 0.585 nan 8.270 nan 0.000 0.424 431 A N 0.770 123.511 122.820 -0.131 0.000 1.978 431 A HA -0.101 4.190 4.320 -0.048 0.000 0.220 431 A C 2.055 179.566 177.584 -0.122 0.000 1.170 431 A CA 1.676 53.632 52.037 -0.135 0.000 0.636 431 A CB -0.429 18.462 19.000 -0.183 0.000 0.810 431 A HN 0.385 nan 8.150 nan 0.000 0.448 432 A N -2.040 120.735 122.820 -0.076 0.000 2.267 432 A HA 0.451 4.742 4.320 -0.048 0.000 0.213 432 A C 1.630 179.236 177.584 0.037 0.000 1.192 432 A CA 1.033 53.075 52.037 0.007 0.000 0.851 432 A CB -0.714 18.407 19.000 0.201 0.000 0.881 432 A HN 1.868 nan 8.150 nan 0.000 0.494 433 G N -0.627 108.178 108.800 0.009 0.000 2.273 433 G HA2 0.084 4.015 3.960 -0.048 0.000 0.280 433 G HA3 0.084 4.015 3.960 -0.048 0.000 0.280 433 G C 0.363 175.282 174.900 0.031 0.000 1.047 433 G CA 0.460 45.565 45.100 0.008 0.000 0.869 433 G HN 1.523 nan 8.290 nan 0.000 0.502 434 A N -0.778 122.078 122.820 0.059 0.000 2.371 434 A HA 0.733 5.024 4.320 -0.048 0.000 0.257 434 A C 0.386 177.971 177.584 0.002 0.000 1.089 434 A CA 0.148 52.233 52.037 0.080 0.000 0.794 434 A CB 0.536 19.650 19.000 0.191 0.000 1.029 434 A HN 0.607 nan 8.150 nan 0.000 0.488 435 Q N -0.016 119.771 119.800 -0.022 0.000 2.266 435 Q HA 0.673 4.985 4.340 -0.048 0.000 0.261 435 Q C -0.334 175.482 176.000 -0.307 0.000 0.985 435 Q CA -0.191 55.502 55.803 -0.183 0.000 0.873 435 Q CB 2.106 30.721 28.738 -0.204 0.000 1.306 435 Q HN 0.930 nan 8.270 nan 0.000 0.447 436 A N 1.704 124.205 122.820 -0.531 0.000 2.340 436 A HA 0.828 5.119 4.320 -0.048 0.000 0.331 436 A C -1.545 175.543 177.584 -0.827 0.000 1.140 436 A CA -0.464 51.229 52.037 -0.573 0.000 0.801 436 A CB 0.723 19.403 19.000 -0.534 0.000 1.234 436 A HN 0.663 nan 8.150 nan 0.000 0.469 437 Y N 0.631 120.731 120.300 -0.334 0.000 2.553 437 Y HA 0.573 5.098 4.550 -0.042 0.000 0.347 437 Y C -0.415 175.374 175.900 -0.185 0.000 1.019 437 Y CA -1.057 56.918 58.100 -0.208 0.000 1.032 437 Y CB 1.984 40.351 38.460 -0.155 0.000 1.284 437 Y HN 0.536 nan 8.280 nan 0.000 0.466 438 L N 3.733 124.996 121.223 0.067 0.000 2.305 438 L HA 0.704 5.015 4.340 -0.048 0.000 0.284 438 L C -1.515 175.417 176.870 0.105 0.000 1.013 438 L CA -0.785 54.122 54.840 0.111 0.000 0.819 438 L CB 1.332 43.427 42.059 0.059 0.000 1.227 438 L HN 0.546 nan 8.230 nan 0.000 0.417 439 V N 4.845 124.833 119.914 0.123 0.000 2.487 439 V HA 0.334 4.425 4.120 -0.048 0.000 0.298 439 V C -0.034 176.121 176.094 0.102 0.000 1.028 439 V CA -0.876 61.478 62.300 0.090 0.000 0.860 439 V CB 1.881 33.747 31.823 0.072 0.000 0.991 439 V HN 0.764 nan 8.190 nan 0.000 0.427 440 N N 3.010 121.762 118.700 0.087 0.000 2.469 440 N HA 0.133 4.844 4.740 -0.048 0.000 0.239 440 N C 1.025 176.555 175.510 0.033 0.000 1.053 440 N CA 0.098 53.207 53.050 0.099 0.000 0.937 440 N CB 1.315 39.878 38.487 0.126 0.000 1.163 440 N HN 0.791 nan 8.380 nan 0.000 0.509 441 T N -0.382 114.175 114.554 0.005 0.000 3.144 441 T HA 0.257 4.578 4.350 -0.048 0.000 0.249 441 T C 1.097 175.671 174.700 -0.209 0.000 1.089 441 T CA -0.027 62.023 62.100 -0.083 0.000 0.989 441 T CB 0.069 68.894 68.868 -0.073 0.000 0.992 441 T HN 0.304 nan 8.240 nan 0.000 0.540 442 G N 0.190 108.902 108.800 -0.148 0.000 3.137 442 G HA2 0.485 4.416 3.960 -0.048 0.000 0.163 442 G HA3 0.485 4.416 3.960 -0.048 0.000 0.163 442 G C -0.426 174.237 174.900 -0.396 0.000 1.602 442 G CA -0.939 43.957 45.100 -0.340 0.000 1.067 442 G HN 0.440 nan 8.290 nan 0.000 0.568 443 W N 0.396 121.743 121.300 0.079 0.000 2.578 443 W HA 0.436 5.066 4.660 -0.050 0.000 0.364 443 W C -0.048 176.531 176.519 0.100 0.000 1.144 443 W CA -0.350 57.037 57.345 0.071 0.000 1.242 443 W CB 1.527 31.023 29.460 0.061 0.000 1.382 443 W HN 0.642 nan 8.180 nan 0.000 0.625 444 N N -1.514 117.358 118.700 0.286 0.000 3.343 444 N HA 0.338 5.049 4.740 -0.048 0.000 0.330 444 N C 0.840 176.368 175.510 0.030 0.000 1.560 444 N CA -0.259 52.899 53.050 0.180 0.000 0.752 444 N CB -0.236 38.306 38.487 0.092 0.000 1.863 444 N HN 0.369 nan 8.380 nan 0.000 0.636 445 G N -1.374 107.237 108.800 -0.315 0.000 2.527 445 G HA2 -0.212 3.719 3.960 -0.048 0.000 0.219 445 G HA3 -0.212 3.719 3.960 -0.048 0.000 0.219 445 G C 1.003 175.704 174.900 -0.333 0.000 1.117 445 G CA 1.636 46.230 45.100 -0.843 0.000 0.759 445 G HN 0.859 nan 8.290 nan 0.000 0.556 446 T N -2.916 111.560 114.554 -0.129 0.000 3.088 446 T HA 0.330 4.651 4.350 -0.048 0.000 0.259 446 T C 1.984 176.704 174.700 0.033 0.000 1.122 446 T CA 0.943 63.020 62.100 -0.037 0.000 1.095 446 T CB -0.026 68.835 68.868 -0.011 0.000 0.930 446 T HN 1.267 nan 8.240 nan 0.000 0.508 447 G N 1.015 109.868 108.800 0.089 0.000 2.148 447 G HA2 -0.235 3.696 3.960 -0.048 0.000 0.254 447 G HA3 -0.235 3.696 3.960 -0.048 0.000 0.254 447 G C -0.112 174.955 174.900 0.278 0.000 0.981 447 G CA 0.346 45.532 45.100 0.143 0.000 0.670 447 G HN 0.695 nan 8.290 nan 0.000 0.528 448 K N -0.435 120.136 120.400 0.286 0.000 2.385 448 K HA 0.588 4.879 4.320 -0.048 0.000 0.248 448 K C 0.500 177.134 176.600 0.057 0.000 0.955 448 K CA -1.049 55.373 56.287 0.225 0.000 0.816 448 K CB 1.667 34.212 32.500 0.076 0.000 1.250 448 K HN 0.137 nan 8.250 nan 0.000 0.434 449 R N 1.203 121.542 120.500 -0.269 0.000 2.594 449 R HA 0.218 4.529 4.340 -0.048 0.000 0.272 449 R C 0.110 176.232 176.300 -0.297 0.000 1.074 449 R CA -0.289 55.424 56.100 -0.645 0.000 1.105 449 R CB 0.320 30.171 30.300 -0.749 0.000 1.008 449 R HN 0.474 nan 8.270 nan 0.000 0.472 450 I N 1.454 121.863 120.570 -0.269 0.000 2.683 450 I HA -0.118 4.023 4.170 -0.048 0.000 0.286 450 I C 1.141 177.171 176.117 -0.145 0.000 1.175 450 I CA 0.503 61.715 61.300 -0.146 0.000 1.429 450 I CB 0.822 38.757 38.000 -0.107 0.000 1.371 450 I HN 0.543 nan 8.210 nan 0.000 0.569 451 S N 5.382 121.022 115.700 -0.101 0.000 2.558 451 S HA 0.085 4.527 4.470 -0.048 0.000 0.288 451 S C 1.375 175.921 174.600 -0.090 0.000 1.318 451 S CA -0.359 57.787 58.200 -0.090 0.000 1.056 451 S CB 0.395 63.556 63.200 -0.065 0.000 0.853 451 S HN 0.489 nan 8.310 nan 0.000 0.505 452 I N 4.211 124.727 120.570 -0.091 0.000 2.335 452 I HA -0.207 3.934 4.170 -0.048 0.000 0.251 452 I C 2.788 178.861 176.117 -0.075 0.000 1.129 452 I CA 1.849 63.096 61.300 -0.089 0.000 1.402 452 I CB -0.765 37.182 38.000 -0.089 0.000 1.069 452 I HN 0.842 nan 8.210 nan 0.000 0.424 453 K N 0.107 120.467 120.400 -0.066 0.000 2.026 453 K HA -0.218 4.073 4.320 -0.048 0.000 0.208 453 K C 1.739 178.308 176.600 -0.051 0.000 1.048 453 K CA 1.966 58.219 56.287 -0.056 0.000 0.929 453 K CB -0.972 31.498 32.500 -0.050 0.000 0.713 453 K HN 0.336 nan 8.250 nan 0.000 0.439 454 D N -0.132 120.238 120.400 -0.050 0.000 2.144 454 D HA -0.084 4.527 4.640 -0.048 0.000 0.200 454 D C 1.950 178.224 176.300 -0.044 0.000 0.978 454 D CA 1.809 55.783 54.000 -0.043 0.000 0.833 454 D CB -0.061 40.715 40.800 -0.040 0.000 0.961 454 D HN 0.478 nan 8.370 nan 0.000 0.470 455 T N 0.913 115.435 114.554 -0.053 0.000 2.777 455 T HA -0.090 4.231 4.350 -0.048 0.000 0.266 455 T C 2.027 176.699 174.700 -0.045 0.000 1.040 455 T CA 0.726 62.796 62.100 -0.049 0.000 1.141 455 T CB 0.015 68.845 68.868 -0.063 0.000 0.868 455 T HN 0.135 nan 8.240 nan 0.000 0.444 456 R N 0.946 121.414 120.500 -0.054 0.000 2.096 456 R HA 0.031 4.343 4.340 -0.048 0.000 0.235 456 R C 2.804 179.078 176.300 -0.044 0.000 1.127 456 R CA 1.245 57.314 56.100 -0.053 0.000 0.968 456 R CB -0.451 29.812 30.300 -0.061 0.000 0.861 456 R HN 0.370 nan 8.270 nan 0.000 0.440 457 A N 1.069 123.863 122.820 -0.043 0.000 1.930 457 A HA -0.119 4.172 4.320 -0.048 0.000 0.217 457 A C 2.105 179.664 177.584 -0.043 0.000 1.175 457 A CA 1.079 53.092 52.037 -0.040 0.000 0.627 457 A CB -0.371 18.607 19.000 -0.036 0.000 0.815 457 A HN 0.176 nan 8.150 nan 0.000 0.443 458 I N -0.001 120.544 120.570 -0.042 0.000 2.202 458 I HA -0.211 3.930 4.170 -0.048 0.000 0.242 458 I C 2.131 178.208 176.117 -0.065 0.000 1.091 458 I CA 0.825 62.095 61.300 -0.049 0.000 1.368 458 I CB -0.231 37.747 38.000 -0.037 0.000 1.058 458 I HN 0.243 nan 8.210 nan 0.000 0.410 459 I N 0.676 121.222 120.570 -0.041 0.000 2.208 459 I HA -0.302 3.839 4.170 -0.048 0.000 0.245 459 I C 2.162 178.245 176.117 -0.056 0.000 1.097 459 I CA 1.694 62.980 61.300 -0.023 0.000 1.363 459 I CB -1.400 36.633 38.000 0.056 0.000 1.051 459 I HN 0.268 nan 8.210 nan 0.000 0.413 460 D N 1.173 121.545 120.400 -0.048 0.000 2.104 460 D HA -0.134 4.477 4.640 -0.048 0.000 0.194 460 D C 2.289 178.545 176.300 -0.073 0.000 0.994 460 D CA 1.693 55.661 54.000 -0.052 0.000 0.830 460 D CB -0.113 40.661 40.800 -0.043 0.000 0.959 460 D HN 0.315 nan 8.370 nan 0.000 0.452 461 A N 0.633 123.406 122.820 -0.078 0.000 1.940 461 A HA -0.160 4.131 4.320 -0.048 0.000 0.219 461 A C 2.398 179.903 177.584 -0.131 0.000 1.176 461 A CA 0.990 52.977 52.037 -0.083 0.000 0.631 461 A CB -0.678 18.281 19.000 -0.068 0.000 0.814 461 A HN 0.217 nan 8.150 nan 0.000 0.446 462 I N -0.492 119.954 120.570 -0.207 0.000 2.202 462 I HA -0.233 3.908 4.170 -0.048 0.000 0.242 462 I C 2.334 178.269 176.117 -0.303 0.000 1.091 462 I CA 1.123 62.187 61.300 -0.394 0.000 1.368 462 I CB -0.353 37.283 38.000 -0.607 0.000 1.058 462 I HN 0.282 nan 8.210 nan 0.000 0.410 463 L N 1.213 122.314 121.223 -0.205 0.000 2.083 463 L HA -0.193 4.118 4.340 -0.048 0.000 0.209 463 L C 1.903 178.719 176.870 -0.090 0.000 1.083 463 L CA 1.419 56.178 54.840 -0.136 0.000 0.752 463 L CB -0.806 41.203 42.059 -0.083 0.000 0.899 463 L HN 0.487 nan 8.230 nan 0.000 0.433 464 N N -0.067 118.586 118.700 -0.078 0.000 2.322 464 N HA 0.029 4.740 4.740 -0.048 0.000 0.194 464 N C 1.246 176.730 175.510 -0.043 0.000 1.126 464 N CA 0.712 53.731 53.050 -0.051 0.000 0.845 464 N CB 0.290 38.752 38.487 -0.042 0.000 0.976 464 N HN 0.221 nan 8.380 nan 0.000 0.475 465 G N -0.332 108.436 108.800 -0.054 0.000 2.189 465 G HA2 -0.387 3.544 3.960 -0.048 0.000 0.267 465 G HA3 -0.387 3.544 3.960 -0.048 0.000 0.267 465 G C 1.152 176.041 174.900 -0.018 0.000 0.975 465 G CA 0.906 45.990 45.100 -0.027 0.000 0.644 465 G HN 0.744 nan 8.290 nan 0.000 0.537 466 S N -0.644 115.038 115.700 -0.030 0.000 2.423 466 S HA 0.081 4.522 4.470 -0.048 0.000 0.231 466 S C 2.183 176.776 174.600 -0.013 0.000 1.014 466 S CA 1.571 59.760 58.200 -0.019 0.000 0.965 466 S CB -0.076 63.110 63.200 -0.024 0.000 0.785 466 S HN 0.992 nan 8.310 nan 0.000 0.495 467 L N 2.383 123.593 121.223 -0.022 0.000 2.109 467 L HA 0.057 4.368 4.340 -0.048 0.000 0.207 467 L C 1.383 178.279 176.870 0.043 0.000 1.086 467 L CA 1.862 56.702 54.840 0.000 0.000 0.760 467 L CB -0.816 41.228 42.059 -0.026 0.000 0.910 467 L HN 0.074 nan 8.230 nan 0.000 0.437 468 D N -0.298 120.136 120.400 0.058 0.000 2.264 468 D HA -0.090 4.521 4.640 -0.048 0.000 0.208 468 D C 0.950 177.269 176.300 0.033 0.000 0.966 468 D CA 0.798 54.839 54.000 0.068 0.000 0.864 468 D CB -0.134 40.713 40.800 0.079 0.000 0.933 468 D HN 0.446 nan 8.370 nan 0.000 0.499 469 N N 0.137 118.850 118.700 0.021 0.000 2.238 469 N HA 0.199 4.910 4.740 -0.048 0.000 0.222 469 N C -0.157 175.360 175.510 0.013 0.000 1.133 469 N CA -0.065 52.993 53.050 0.013 0.000 0.854 469 N CB 1.123 39.614 38.487 0.008 0.000 1.041 469 N HN -0.002 nan 8.380 nan 0.000 0.510 470 A N 0.488 123.317 122.820 0.015 0.000 2.295 470 A HA 0.288 4.580 4.320 -0.048 0.000 0.318 470 A C 0.326 177.923 177.584 0.021 0.000 1.134 470 A CA -0.531 51.515 52.037 0.016 0.000 0.827 470 A CB 1.288 20.296 19.000 0.013 0.000 1.136 470 A HN 0.202 nan 8.150 nan 0.000 0.493 471 E N 0.467 120.685 120.200 0.031 0.000 2.373 471 E HA 0.377 4.698 4.350 -0.048 0.000 0.267 471 E C -0.174 176.462 176.600 0.060 0.000 1.032 471 E CA 0.194 56.622 56.400 0.045 0.000 0.889 471 E CB 0.544 30.276 29.700 0.054 0.000 0.984 471 E HN 0.743 nan 8.360 nan 0.000 0.425 472 T N 0.957 115.546 114.554 0.060 0.000 2.906 472 T HA 0.646 4.967 4.350 -0.048 0.000 0.295 472 T C -0.576 174.195 174.700 0.119 0.000 1.075 472 T CA -0.927 61.192 62.100 0.032 0.000 1.005 472 T CB 0.841 69.680 68.868 -0.048 0.000 1.136 472 T HN 0.410 nan 8.240 nan 0.000 0.498 473 F N -1.252 118.692 119.950 -0.009 0.000 2.620 473 F HA 0.805 5.302 4.527 -0.051 0.000 0.320 473 F C -0.554 175.241 175.800 -0.008 0.000 1.069 473 F CA -1.150 56.843 58.000 -0.011 0.000 0.953 473 F CB 1.085 40.074 39.000 -0.018 0.000 1.322 473 F HN 0.553 nan 8.300 nan 0.000 0.479 474 T N 3.407 118.058 114.554 0.161 0.000 2.771 474 T HA 0.393 4.714 4.350 -0.048 0.000 0.291 474 T C -0.583 174.182 174.700 0.109 0.000 0.954 474 T CA -0.288 61.842 62.100 0.050 0.000 1.045 474 T CB 0.991 69.897 68.868 0.064 0.000 0.917 474 T HN 0.670 nan 8.240 nan 0.000 0.484 475 L N 7.697 128.926 121.223 0.010 0.000 2.361 475 L HA 0.345 4.656 4.340 -0.048 0.000 0.278 475 L C -1.971 175.004 176.870 0.175 0.000 1.113 475 L CA -1.725 53.167 54.840 0.087 0.000 0.849 475 L CB 0.278 42.366 42.059 0.048 0.000 1.155 475 L HN 0.357 nan 8.230 nan 0.000 0.452 476 P HA 0.001 nan 4.420 nan 0.000 0.269 476 P C 0.655 178.114 177.300 0.264 0.000 1.217 476 P CA 0.023 63.245 63.100 0.205 0.000 0.783 476 P CB 0.773 32.596 31.700 0.204 0.000 0.898 477 M N -1.041 118.616 119.600 0.096 0.000 2.813 477 M HA -0.332 4.119 4.480 -0.048 0.000 0.143 477 M C 1.351 177.515 176.300 -0.226 0.000 0.703 477 M CA 2.020 57.270 55.300 -0.084 0.000 0.548 477 M CB -1.832 30.696 32.600 -0.120 0.000 2.012 477 M HN 0.222 nan 8.290 nan 0.000 0.256 478 F N 0.754 120.706 119.950 0.003 0.000 2.512 478 F HA 0.114 4.613 4.527 -0.046 0.000 0.296 478 F C 1.269 177.033 175.800 -0.059 0.000 1.110 478 F CA 1.062 59.023 58.000 -0.064 0.000 1.446 478 F CB -0.057 38.930 39.000 -0.023 0.000 1.092 478 F HN 0.311 nan 8.300 nan 0.000 0.554 479 N N 1.211 119.984 118.700 0.121 0.000 2.727 479 N HA -0.204 4.507 4.740 -0.048 0.000 0.249 479 N C -0.772 174.761 175.510 0.038 0.000 1.048 479 N CA 0.526 53.605 53.050 0.049 0.000 0.714 479 N CB -1.708 36.770 38.487 -0.015 0.000 0.959 479 N HN 0.261 nan 8.380 nan 0.000 0.544 480 L N 0.219 121.476 121.223 0.056 0.000 2.289 480 L HA 0.546 4.858 4.340 -0.048 0.000 0.285 480 L C 0.925 177.750 176.870 -0.075 0.000 1.049 480 L CA -0.685 54.152 54.840 -0.004 0.000 0.804 480 L CB 1.347 43.405 42.059 -0.002 0.000 1.195 480 L HN 0.180 nan 8.230 nan 0.000 0.428 481 A N 6.071 128.836 122.820 -0.091 0.000 2.347 481 A HA 0.549 4.840 4.320 -0.048 0.000 0.287 481 A C -0.221 177.248 177.584 -0.191 0.000 1.199 481 A CA -0.374 51.581 52.037 -0.137 0.000 0.851 481 A CB -0.217 18.731 19.000 -0.087 0.000 1.118 481 A HN 0.687 nan 8.150 nan 0.000 0.525 482 I N 1.031 121.383 120.570 -0.362 0.000 2.530 482 I HA 0.646 4.787 4.170 -0.048 0.000 0.297 482 I C -2.604 173.302 176.117 -0.353 0.000 1.011 482 I CA -2.911 58.166 61.300 -0.372 0.000 1.107 482 I CB 2.504 40.222 38.000 -0.470 0.000 1.285 482 I HN 0.329 nan 8.210 nan 0.000 0.436 483 P HA 0.011 nan 4.420 nan 0.000 0.271 483 P C 0.341 177.649 177.300 0.014 0.000 1.218 483 P CA -0.006 63.060 63.100 -0.057 0.000 0.780 483 P CB 1.312 32.998 31.700 -0.023 0.000 0.901 484 T N 0.376 114.992 114.554 0.104 0.000 2.942 484 T HA -0.046 4.275 4.350 -0.048 0.000 0.265 484 T C 0.541 175.308 174.700 0.112 0.000 1.062 484 T CA 0.993 63.210 62.100 0.196 0.000 1.139 484 T CB -0.120 68.850 68.868 0.169 0.000 0.883 484 T HN 0.728 nan 8.240 nan 0.000 0.468 485 E N -0.694 119.542 120.200 0.061 0.000 2.401 485 E HA 0.570 4.891 4.350 -0.048 0.000 0.280 485 E C -2.093 174.517 176.600 0.017 0.000 1.039 485 E CA -1.060 55.362 56.400 0.036 0.000 0.814 485 E CB 0.971 30.688 29.700 0.029 0.000 1.275 485 E HN 0.042 nan 8.360 nan 0.000 0.448 486 L N 1.638 122.865 121.223 0.007 0.000 2.455 486 L HA 0.491 4.802 4.340 -0.048 0.000 0.264 486 L C -2.650 174.215 176.870 -0.009 0.000 0.968 486 L CA -1.813 53.024 54.840 -0.004 0.000 0.827 486 L CB 2.283 44.336 42.059 -0.011 0.000 1.317 486 L HN 0.513 nan 8.230 nan 0.000 0.407 487 P HA 0.255 nan 4.420 nan 0.000 0.271 487 P C 0.632 177.920 177.300 -0.019 0.000 1.226 487 P CA 0.741 63.833 63.100 -0.014 0.000 0.765 487 P CB 0.971 32.661 31.700 -0.016 0.000 0.835 488 G N 1.930 110.720 108.800 -0.018 0.000 2.217 488 G HA2 -0.202 3.729 3.960 -0.048 0.000 0.246 488 G HA3 -0.202 3.729 3.960 -0.048 0.000 0.246 488 G C -0.040 174.847 174.900 -0.021 0.000 0.990 488 G CA 0.045 45.133 45.100 -0.021 0.000 0.627 488 G HN 0.554 nan 8.290 nan 0.000 0.522 489 V N 1.177 121.081 119.914 -0.018 0.000 2.612 489 V HA 0.578 4.669 4.120 -0.048 0.000 0.301 489 V C 0.122 176.209 176.094 -0.011 0.000 1.046 489 V CA -0.752 61.538 62.300 -0.017 0.000 0.946 489 V CB 1.876 33.689 31.823 -0.017 0.000 1.003 489 V HN 0.281 nan 8.190 nan 0.000 0.459 490 D N 2.300 122.694 120.400 -0.011 0.000 2.358 490 D HA 0.091 4.702 4.640 -0.048 0.000 0.258 490 D C 1.316 177.616 176.300 0.001 0.000 1.223 490 D CA 0.217 54.214 54.000 -0.006 0.000 0.886 490 D CB 1.535 42.330 40.800 -0.009 0.000 1.120 490 D HN 0.646 nan 8.370 nan 0.000 0.482 491 T N 3.189 117.746 114.554 0.006 0.000 2.778 491 T HA -0.216 4.105 4.350 -0.048 0.000 0.269 491 T C 2.078 176.791 174.700 0.022 0.000 1.050 491 T CA 2.182 64.292 62.100 0.016 0.000 1.137 491 T CB -0.214 68.664 68.868 0.017 0.000 0.860 491 T HN 0.588 nan 8.240 nan 0.000 0.468 492 K N 1.919 122.327 120.400 0.013 0.000 2.063 492 K HA -0.053 4.238 4.320 -0.048 0.000 0.208 492 K C 2.173 178.784 176.600 0.018 0.000 1.048 492 K CA 1.789 58.084 56.287 0.014 0.000 0.928 492 K CB -1.367 nan 32.500 nan 0.000 0.713 492 K HN 0.820 nan 8.250 nan 0.000 0.442 493 I N -2.532 118.046 120.570 0.013 0.000 2.928 493 I HA 0.005 4.146 4.170 -0.048 0.000 0.266 493 I C 1.929 178.059 176.117 0.021 0.000 1.234 493 I CA 0.469 61.778 61.300 0.015 0.000 1.483 493 I CB -0.088 37.915 38.000 0.005 0.000 1.097 493 I HN 0.024 nan 8.210 nan 0.000 0.455 494 L N 1.175 122.412 121.223 0.023 0.000 2.129 494 L HA -0.078 4.233 4.340 -0.048 0.000 0.212 494 L C 0.836 177.716 176.870 0.017 0.000 1.087 494 L CA 1.503 56.353 54.840 0.017 0.000 0.757 494 L CB -1.200 40.876 42.059 0.029 0.000 0.896 494 L HN 0.432 nan 8.230 nan 0.000 0.434 495 D N -0.516 119.913 120.400 0.048 0.000 2.392 495 D HA 0.160 4.771 4.640 -0.048 0.000 0.228 495 D C -1.693 174.601 176.300 -0.010 0.000 1.074 495 D CA -2.292 51.732 54.000 0.040 0.000 0.838 495 D CB 1.891 42.771 40.800 0.132 0.000 1.067 495 D HN -0.030 nan 8.370 nan 0.000 0.511 496 P HA -0.136 nan 4.420 nan 0.000 0.221 496 P C 1.020 178.368 177.300 0.081 0.000 1.145 496 P CA 0.694 63.835 63.100 0.068 0.000 0.795 496 P CB 0.513 32.331 31.700 0.196 0.000 0.775 497 R N -0.524 119.824 120.500 -0.253 0.000 2.148 497 R HA -0.014 4.297 4.340 -0.048 0.000 0.227 497 R C 2.026 178.404 176.300 0.130 0.000 1.103 497 R CA 0.839 56.856 56.100 -0.139 0.000 0.983 497 R CB -0.557 29.508 30.300 -0.392 0.000 0.874 497 R HN 0.207 nan 8.270 nan 0.000 0.451 498 N N 0.222 118.957 118.700 0.058 0.000 2.309 498 N HA -0.098 4.613 4.740 -0.048 0.000 0.182 498 N C 1.382 176.933 175.510 0.067 0.000 1.018 498 N CA 1.646 54.732 53.050 0.060 0.000 0.876 498 N CB -0.243 38.261 38.487 0.028 0.000 0.972 498 N HN 0.315 nan 8.380 nan 0.000 0.434 499 T N -2.691 111.894 114.554 0.051 0.000 3.194 499 T HA 0.070 4.391 4.350 -0.048 0.000 0.251 499 T C 0.134 174.712 174.700 -0.203 0.000 1.132 499 T CA 0.175 62.230 62.100 -0.076 0.000 1.028 499 T CB -0.463 68.326 68.868 -0.130 0.000 0.976 499 T HN 0.006 nan 8.240 nan 0.000 0.535 500 Y N 0.031 120.391 120.300 0.100 0.000 2.409 500 Y HA 0.656 5.177 4.550 -0.048 0.000 0.339 500 Y C 1.382 177.334 175.900 0.085 0.000 1.033 500 Y CA -1.222 56.949 58.100 0.118 0.000 1.094 500 Y CB 1.480 40.047 38.460 0.178 0.000 1.210 500 Y HN 0.020 nan 8.280 nan 0.000 0.456 501 A N 1.631 124.585 122.820 0.223 0.000 2.070 501 A HA 0.010 4.301 4.320 -0.048 0.000 0.220 501 A C 0.821 178.493 177.584 0.145 0.000 1.159 501 A CA 1.555 53.678 52.037 0.143 0.000 0.656 501 A CB -0.172 18.896 19.000 0.113 0.000 0.800 501 A HN 0.412 nan 8.150 nan 0.000 0.453 502 S N -1.567 114.251 115.700 0.196 0.000 2.614 502 S HA 0.488 4.929 4.470 -0.048 0.000 0.275 502 S C -2.442 172.262 174.600 0.173 0.000 1.161 502 S CA -0.957 57.332 58.200 0.149 0.000 0.969 502 S CB 1.841 65.110 63.200 0.116 0.000 1.059 502 S HN 0.015 nan 8.310 nan 0.000 0.482 503 P HA -0.036 nan 4.420 nan 0.000 0.226 503 P C 0.967 178.375 177.300 0.180 0.000 1.153 503 P CA 0.729 63.921 63.100 0.153 0.000 0.777 503 P CB 0.299 32.049 31.700 0.084 0.000 0.794 504 E N 1.054 121.327 120.200 0.122 0.000 2.150 504 E HA -0.177 4.145 4.350 -0.048 0.000 0.193 504 E C 2.208 178.840 176.600 0.053 0.000 0.985 504 E CA 1.380 57.837 56.400 0.095 0.000 0.814 504 E CB -0.735 29.007 29.700 0.070 0.000 0.752 504 E HN 0.265 nan 8.360 nan 0.000 0.466 505 Q N -1.258 118.562 119.800 0.035 0.000 2.084 505 Q HA -0.164 4.147 4.340 -0.048 0.000 0.202 505 Q C 1.868 177.722 176.000 -0.244 0.000 0.978 505 Q CA 1.543 57.320 55.803 -0.044 0.000 0.844 505 Q CB -0.422 28.346 28.738 0.051 0.000 0.898 505 Q HN 0.445 nan 8.270 nan 0.000 0.426 506 W N 1.675 122.641 121.300 -0.556 0.000 2.355 506 W HA -0.211 4.414 4.660 -0.058 0.000 0.309 506 W C 2.178 178.574 176.519 -0.206 0.000 1.206 506 W CA 1.252 58.227 57.345 -0.617 0.000 1.284 506 W CB -0.066 29.137 29.460 -0.429 0.000 1.145 506 W HN 0.069 nan 8.180 nan 0.000 0.502 507 Q N 0.697 120.521 119.800 0.041 0.000 2.096 507 Q HA -0.302 4.009 4.340 -0.048 0.000 0.208 507 Q C 2.011 177.883 176.000 -0.214 0.000 0.993 507 Q CA 2.467 58.228 55.803 -0.070 0.000 0.862 507 Q CB -0.825 27.970 28.738 0.096 0.000 0.915 507 Q HN 0.522 nan 8.270 nan 0.000 0.416 508 E N 0.349 120.466 120.200 -0.139 0.000 2.033 508 E HA -0.199 4.122 4.350 -0.048 0.000 0.199 508 E C 1.954 178.474 176.600 -0.133 0.000 1.011 508 E CA 1.768 58.107 56.400 -0.101 0.000 0.815 508 E CB 0.100 29.770 29.700 -0.050 0.000 0.755 508 E HN 0.246 nan 8.360 nan 0.000 0.451 509 K N -0.211 120.084 120.400 -0.175 0.000 2.097 509 K HA -0.091 4.200 4.320 -0.048 0.000 0.206 509 K C 2.118 178.580 176.600 -0.231 0.000 1.049 509 K CA 1.045 57.267 56.287 -0.108 0.000 0.933 509 K CB -0.122 32.352 32.500 -0.044 0.000 0.717 509 K HN 0.131 nan 8.250 nan 0.000 0.442 510 A N 1.711 124.221 122.820 -0.516 0.000 1.933 510 A HA -0.203 4.088 4.320 -0.048 0.000 0.218 510 A C 1.886 179.332 177.584 -0.228 0.000 1.175 510 A CA 1.448 53.186 52.037 -0.498 0.000 0.628 510 A CB -0.311 17.935 19.000 -1.255 0.000 0.814 510 A HN 0.291 nan 8.150 nan 0.000 0.444 511 E N -0.874 119.185 120.200 -0.235 0.000 2.106 511 E HA -0.104 4.217 4.350 -0.048 0.000 0.192 511 E C 2.028 178.557 176.600 -0.119 0.000 0.984 511 E CA 1.463 57.766 56.400 -0.162 0.000 0.806 511 E CB -0.242 29.387 29.700 -0.118 0.000 0.750 511 E HN 0.603 nan 8.360 nan 0.000 0.458 512 T N 1.747 116.241 114.554 -0.100 0.000 2.737 512 T HA -0.143 4.178 4.350 -0.048 0.000 0.265 512 T C 1.830 176.450 174.700 -0.134 0.000 1.038 512 T CA 0.778 62.838 62.100 -0.066 0.000 1.144 512 T CB -0.227 68.649 68.868 0.014 0.000 0.866 512 T HN 0.026 nan 8.240 nan 0.000 0.434 513 L N 1.609 122.688 121.223 -0.240 0.000 2.046 513 L HA 0.099 4.410 4.340 -0.048 0.000 0.208 513 L C 2.631 179.554 176.870 0.087 0.000 1.077 513 L CA 1.863 56.535 54.840 -0.279 0.000 0.747 513 L CB -1.218 40.654 42.059 -0.311 0.000 0.896 513 L HN 0.232 nan 8.230 nan 0.000 0.432 514 A N -0.548 122.274 122.820 0.004 0.000 1.908 514 A HA -0.250 4.041 4.320 -0.048 0.000 0.218 514 A C 2.303 179.863 177.584 -0.040 0.000 1.181 514 A CA 2.035 53.958 52.037 -0.189 0.000 0.627 514 A CB -0.540 18.157 19.000 -0.506 0.000 0.818 514 A HN 0.528 nan 8.150 nan 0.000 0.445 515 K N -0.427 119.944 120.400 -0.048 0.000 2.057 515 K HA -0.066 4.225 4.320 -0.048 0.000 0.207 515 K C 1.881 178.483 176.600 0.003 0.000 1.049 515 K CA 1.355 57.627 56.287 -0.025 0.000 0.931 515 K CB -0.431 32.051 32.500 -0.029 0.000 0.714 515 K HN 0.494 nan 8.250 nan 0.000 0.440 516 L N -0.213 121.023 121.223 0.021 0.000 2.046 516 L HA -0.172 4.139 4.340 -0.048 0.000 0.208 516 L C 2.340 179.112 176.870 -0.164 0.000 1.077 516 L CA 1.245 56.084 54.840 -0.001 0.000 0.747 516 L CB -0.431 41.698 42.059 0.117 0.000 0.896 516 L HN 0.064 nan 8.230 nan 0.000 0.432 517 F N 0.164 120.061 119.950 -0.089 0.000 2.102 517 F HA -0.235 4.270 4.527 -0.036 0.000 0.298 517 F C 2.369 178.125 175.800 -0.074 0.000 1.105 517 F CA 1.592 59.534 58.000 -0.097 0.000 1.239 517 F CB -0.259 38.812 39.000 0.118 0.000 0.991 517 F HN -0.092 nan 8.300 nan 0.000 0.474 518 I N -0.153 120.513 120.570 0.161 0.000 2.226 518 I HA -0.314 3.828 4.170 -0.048 0.000 0.245 518 I C 2.096 178.250 176.117 0.061 0.000 1.100 518 I CA 1.793 63.163 61.300 0.117 0.000 1.374 518 I CB -0.457 37.567 38.000 0.039 0.000 1.057 518 I HN 0.117 nan 8.210 nan 0.000 0.413 519 D N 0.865 121.250 120.400 -0.025 0.000 2.097 519 D HA -0.262 4.349 4.640 -0.048 0.000 0.195 519 D C 2.039 178.260 176.300 -0.131 0.000 0.989 519 D CA 1.550 55.510 54.000 -0.068 0.000 0.827 519 D CB -0.212 40.539 40.800 -0.080 0.000 0.966 519 D HN 0.209 nan 8.370 nan 0.000 0.456 520 N N -0.780 117.749 118.700 -0.284 0.000 2.120 520 N HA -0.201 4.510 4.740 -0.048 0.000 0.188 520 N C 1.858 177.257 175.510 -0.185 0.000 1.024 520 N CA 0.757 53.574 53.050 -0.388 0.000 0.852 520 N CB -0.400 37.487 38.487 -1.000 0.000 1.003 520 N HN 0.264 nan 8.380 nan 0.000 0.424 521 F N 1.883 121.733 119.950 -0.167 0.000 2.407 521 F HA -0.055 4.455 4.527 -0.029 0.000 0.299 521 F C 1.989 177.803 175.800 0.024 0.000 1.097 521 F CA 0.746 58.753 58.000 0.012 0.000 1.422 521 F CB -0.122 38.902 39.000 0.039 0.000 1.067 521 F HN -0.005 nan 8.300 nan 0.000 0.539 522 D N 0.974 121.391 120.400 0.028 0.000 2.271 522 D HA -0.216 4.396 4.640 -0.048 0.000 0.207 522 D C 1.898 178.099 176.300 -0.165 0.000 0.983 522 D CA 1.213 55.198 54.000 -0.026 0.000 0.878 522 D CB -0.206 40.586 40.800 -0.013 0.000 0.920 522 D HN 0.503 nan 8.370 nan 0.000 0.479 523 K N -0.538 119.661 120.400 -0.335 0.000 2.525 523 K HA -0.101 4.190 4.320 -0.048 0.000 0.192 523 K C 0.742 177.006 176.600 -0.560 0.000 1.029 523 K CA 0.644 56.671 56.287 -0.433 0.000 1.029 523 K CB -0.049 32.151 32.500 -0.499 0.000 0.814 523 K HN 0.194 nan 8.250 nan 0.000 0.503 524 Y N 1.423 121.491 120.300 -0.387 0.000 2.445 524 Y HA 0.053 4.573 4.550 -0.049 0.000 0.247 524 Y C 2.013 177.750 175.900 -0.272 0.000 1.129 524 Y CA 0.420 58.263 58.100 -0.429 0.000 1.251 524 Y CB 0.559 38.481 38.460 -0.896 0.000 1.176 524 Y HN 0.202 nan 8.280 nan 0.000 0.522 525 T N -3.438 111.077 114.554 -0.065 0.000 3.155 525 T HA -0.093 4.228 4.350 -0.048 0.000 0.264 525 T C 0.900 175.615 174.700 0.025 0.000 1.160 525 T CA 1.177 63.301 62.100 0.041 0.000 1.075 525 T CB -0.353 68.561 68.868 0.077 0.000 0.921 525 T HN 0.219 nan 8.240 nan 0.000 0.533 526 D N 2.044 122.441 120.400 -0.006 0.000 2.117 526 D HA -0.024 4.587 4.640 -0.048 0.000 0.197 526 D C 1.325 177.627 176.300 0.002 0.000 0.987 526 D CA 1.544 55.539 54.000 -0.009 0.000 0.829 526 D CB -0.188 40.593 40.800 -0.030 0.000 0.961 526 D HN 0.658 nan 8.370 nan 0.000 0.460 527 T N -2.386 112.175 114.554 0.011 0.000 2.918 527 T HA 0.278 4.599 4.350 -0.048 0.000 0.283 527 T C -2.053 172.668 174.700 0.034 0.000 1.001 527 T CA -1.842 60.266 62.100 0.014 0.000 1.041 527 T CB 1.770 70.643 68.868 0.007 0.000 1.028 527 T HN -0.278 nan 8.240 nan 0.000 0.511 528 P HA -0.048 nan 4.420 nan 0.000 0.218 528 P C 1.587 178.920 177.300 0.055 0.000 1.148 528 P CA 1.367 64.490 63.100 0.037 0.000 0.822 528 P CB -0.219 31.495 31.700 0.024 0.000 0.784 529 A N -0.085 122.767 122.820 0.055 0.000 1.845 529 A HA -0.070 4.221 4.320 -0.048 0.000 0.215 529 A C 2.531 180.190 177.584 0.125 0.000 1.195 529 A CA 2.092 54.173 52.037 0.073 0.000 0.616 529 A CB -1.907 17.126 19.000 0.055 0.000 0.832 529 A HN 0.256 nan 8.150 nan 0.000 0.443 530 G N -0.488 108.388 108.800 0.127 0.000 2.440 530 G HA2 -0.052 3.879 3.960 -0.048 0.000 0.218 530 G HA3 -0.052 3.879 3.960 -0.048 0.000 0.218 530 G C 1.760 176.836 174.900 0.293 0.000 1.154 530 G CA 1.735 46.955 45.100 0.200 0.000 0.767 530 G HN 0.866 nan 8.290 nan 0.000 0.552 531 A N 1.101 124.028 122.820 0.177 0.000 1.908 531 A HA 0.224 4.515 4.320 -0.048 0.000 0.218 531 A C 2.795 180.472 177.584 0.154 0.000 1.181 531 A CA 2.371 54.504 52.037 0.161 0.000 0.627 531 A CB -0.736 18.319 19.000 0.093 0.000 0.818 531 A HN 0.856 nan 8.150 nan 0.000 0.445 532 A N -0.655 122.242 122.820 0.127 0.000 1.968 532 A HA 0.100 4.391 4.320 -0.048 0.000 0.217 532 A C 2.034 179.678 177.584 0.101 0.000 1.169 532 A CA 1.167 53.259 52.037 0.092 0.000 0.638 532 A CB -0.473 18.568 19.000 0.068 0.000 0.812 532 A HN 0.461 nan 8.150 nan 0.000 0.446 533 L N -0.231 121.098 121.223 0.177 0.000 2.376 533 L HA -0.103 4.209 4.340 -0.048 0.000 0.219 533 L C 2.191 179.090 176.870 0.049 0.000 1.133 533 L CA 0.296 55.233 54.840 0.162 0.000 0.816 533 L CB -0.269 41.980 42.059 0.317 0.000 0.933 533 L HN 0.236 nan 8.230 nan 0.000 0.449 534 V N 0.139 120.123 119.914 0.116 0.000 2.469 534 V HA -0.310 3.781 4.120 -0.048 0.000 0.251 534 V C 2.700 178.712 176.094 -0.135 0.000 1.064 534 V CA 1.722 64.033 62.300 0.018 0.000 1.066 534 V CB -0.900 31.009 31.823 0.142 0.000 0.667 534 V HN 0.530 nan 8.190 nan 0.000 0.461 535 A N -0.130 122.636 122.820 -0.090 0.000 2.067 535 A HA 0.031 4.322 4.320 -0.048 0.000 0.219 535 A C 2.272 179.735 177.584 -0.201 0.000 1.158 535 A CA 1.654 53.620 52.037 -0.118 0.000 0.661 535 A CB -0.431 18.533 19.000 -0.060 0.000 0.801 535 A HN 0.582 nan 8.150 nan 0.000 0.452 536 A N -0.573 122.087 122.820 -0.266 0.000 2.178 536 A HA 0.460 4.751 4.320 -0.048 0.000 0.211 536 A C 1.445 178.604 177.584 -0.708 0.000 1.157 536 A CA 0.817 52.653 52.037 -0.335 0.000 0.780 536 A CB -0.638 18.249 19.000 -0.188 0.000 0.828 536 A HN 0.632 nan 8.150 nan 0.000 0.476 537 G N -0.263 107.875 108.800 -1.104 0.000 2.543 537 G HA2 0.484 4.415 3.960 -0.048 0.000 0.290 537 G HA3 0.484 4.415 3.960 -0.048 0.000 0.290 537 G C -2.794 171.665 174.900 -0.735 0.000 1.310 537 G CA -1.456 42.700 45.100 -1.574 0.000 1.025 537 G HN 0.115 nan 8.290 nan 0.000 0.502 538 P HA 0.220 nan 4.420 nan 0.000 0.268 538 P C -0.619 176.440 177.300 -0.402 0.000 1.208 538 P CA 0.142 62.877 63.100 -0.609 0.000 0.777 538 P CB 0.612 31.800 31.700 -0.853 0.000 0.875 539 K N 2.083 122.279 120.400 -0.341 0.000 2.507 539 K HA 0.399 4.690 4.320 -0.048 0.000 0.251 539 K C -0.698 175.786 176.600 -0.192 0.000 0.943 539 K CA -0.561 55.596 56.287 -0.217 0.000 0.794 539 K CB 0.930 33.334 32.500 -0.160 0.000 1.188 539 K HN 0.318 nan 8.250 nan 0.000 0.428 540 L N 0.000 121.132 121.223 -0.152 0.000 2.949 540 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 540 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 540 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502