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 1h49_1_A DATA FIRST_RESID 12 DATA SEQUENCE MLSPSEIPQR DWFPSDFTFG AATSAYQIEG AWNEDGKGES NWDHFCHNHP DATA SEQUENCE ERILDGSNSD IGANSYHMYK TDVRLLKEMG MDAYRFSISW PRILPKGTKE DATA SEQUENCE GGINPDGIKY YRNLINLLLE NGIEPYVTIF HWDVPQALEE KYGGFLDKSH DATA SEQUENCE KSIVEDYTYF AKVCFDNFGD KVKNWLTFND PQTFTSVSYG TGVFAPGRcS DATA SEQUENCE PGLDcAYPTG NSLVEPYTAG HNILLAHAEA VDLYNKHYKR DDTRIGLAFD DATA SEQUENCE VMGRVPYGTS FLDKQAEERS WDINLGWFLE PVVRGDYPFS MRSLARERLP DATA SEQUENCE FFKDEQKEKL AGSYNMLGLN YYTSRFSKNI DISPNYSPVL NTDDAYASQE DATA SEQUENCE VNGPDGKPIG PPMGNPWIYM YPEGLKDLLM IMKNKYGNPP IYITENGIGD DATA SEQUENCE VDTKETPLPM EAALNDYKRL DYIQRHIATL KESIDLGSNV QGYFAWSLLD DATA SEQUENCE NFEWFAGFTE RYGIVYVDRN NNCTRYMKES AKWLKEFNTA K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.282 176.300 -0.030 0.000 1.140 12 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 12 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 13 L N 1.824 123.022 121.223 -0.041 0.000 2.417 13 L HA 0.216 4.556 4.340 -0.000 0.000 0.268 13 L C 1.013 177.876 176.870 -0.012 0.000 1.158 13 L CA -0.055 54.769 54.840 -0.027 0.000 0.819 13 L CB 1.308 43.341 42.059 -0.044 0.000 1.112 13 L HN 0.305 nan 8.230 nan 0.000 0.458 14 S N 3.246 118.952 115.700 0.010 0.000 2.603 14 S HA 0.249 4.719 4.470 -0.000 0.000 0.268 14 S C -1.479 173.145 174.600 0.039 0.000 1.317 14 S CA -1.118 57.095 58.200 0.022 0.000 1.012 14 S CB 1.073 64.291 63.200 0.029 0.000 0.926 14 S HN 0.483 nan 8.310 nan 0.000 0.539 15 P HA -0.119 nan 4.420 nan 0.000 0.218 15 P C 1.546 178.902 177.300 0.093 0.000 1.148 15 P CA 1.696 64.831 63.100 0.058 0.000 0.822 15 P CB -0.335 31.394 31.700 0.049 0.000 0.784 16 S N -0.609 115.154 115.700 0.106 0.000 2.461 16 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 16 S C 1.675 176.426 174.600 0.251 0.000 1.005 16 S CA 0.494 58.790 58.200 0.160 0.000 0.942 16 S CB -0.841 62.426 63.200 0.112 0.000 0.776 16 S HN 0.203 nan 8.310 nan 0.000 0.514 17 E N 0.481 120.798 120.200 0.195 0.000 2.479 17 E HA 0.222 4.572 4.350 -0.000 0.000 0.193 17 E C -0.310 176.429 176.600 0.232 0.000 1.049 17 E CA -0.203 56.348 56.400 0.252 0.000 0.870 17 E CB 0.192 29.971 29.700 0.131 0.000 0.944 17 E HN 0.484 nan 8.360 nan 0.000 0.492 18 I N 3.248 123.884 120.570 0.109 0.000 2.471 18 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 18 I C -2.199 173.739 176.117 -0.298 0.000 1.079 18 I CA -2.552 58.735 61.300 -0.022 0.000 1.398 18 I CB 0.039 38.062 38.000 0.039 0.000 1.403 18 I HN -0.253 nan 8.210 nan 0.000 0.530 19 P HA 0.083 nan 4.420 nan 0.000 0.268 19 P C -0.611 176.383 177.300 -0.511 0.000 1.205 19 P CA -0.129 62.393 63.100 -0.963 0.000 0.771 19 P CB 0.564 32.208 31.700 -0.093 0.000 0.858 20 Q N 1.818 120.954 119.800 -1.106 0.000 2.348 20 Q HA 0.287 4.627 4.340 -0.000 0.000 0.271 20 Q C 0.919 176.629 176.000 -0.483 0.000 1.067 20 Q CA -0.797 54.653 55.803 -0.588 0.000 0.839 20 Q CB 1.883 30.314 28.738 -0.512 0.000 1.354 20 Q HN 0.228 nan 8.270 nan 0.000 0.447 21 R N 1.702 121.637 120.500 -0.941 0.000 2.120 21 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 21 R C 0.939 177.170 176.300 -0.115 0.000 1.123 21 R CA 2.243 57.818 56.100 -0.875 0.000 0.975 21 R CB -0.260 29.412 30.300 -1.047 0.000 0.866 21 R HN 0.718 nan 8.270 nan 0.000 0.446 22 D N -1.564 118.792 120.400 -0.073 0.000 2.378 22 D HA -0.145 4.495 4.640 -0.000 0.000 0.227 22 D C 0.847 177.290 176.300 0.237 0.000 1.012 22 D CA 0.309 54.359 54.000 0.084 0.000 0.905 22 D CB -0.578 40.254 40.800 0.052 0.000 0.895 22 D HN 0.237 nan 8.370 nan 0.000 0.532 23 W N 0.089 121.376 121.300 -0.021 0.000 2.595 23 W HA 0.209 4.869 4.660 -0.000 0.000 0.257 23 W C 0.043 176.289 176.519 -0.455 0.000 1.267 23 W CA -0.322 56.891 57.345 -0.220 0.000 1.300 23 W CB -0.699 28.588 29.460 -0.287 0.000 1.120 23 W HN -0.127 nan 8.180 nan 0.000 0.618 24 F N 0.699 120.730 119.950 0.136 0.000 2.538 24 F HA 0.426 4.953 4.527 -0.000 0.000 0.325 24 F C -1.553 174.275 175.800 0.047 0.000 1.066 24 F CA -2.986 55.002 58.000 -0.019 0.000 0.946 24 F CB 0.309 39.220 39.000 -0.148 0.000 1.199 24 F HN -0.457 nan 8.300 nan 0.000 0.473 25 P HA 0.033 nan 4.420 nan 0.000 0.268 25 P C 0.480 177.937 177.300 0.261 0.000 1.208 25 P CA 0.010 63.241 63.100 0.217 0.000 0.777 25 P CB 0.715 32.548 31.700 0.221 0.000 0.875 26 S N 0.317 116.127 115.700 0.185 0.000 2.423 26 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 26 S C 1.151 175.864 174.600 0.188 0.000 1.014 26 S CA 1.215 59.515 58.200 0.166 0.000 0.965 26 S CB -0.856 62.409 63.200 0.109 0.000 0.785 26 S HN 0.596 nan 8.310 nan 0.000 0.495 27 D N -0.021 120.496 120.400 0.195 0.000 2.340 27 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 27 D C 0.244 176.673 176.300 0.215 0.000 1.039 27 D CA -0.564 53.544 54.000 0.181 0.000 0.866 27 D CB -0.780 40.108 40.800 0.146 0.000 0.913 27 D HN 0.425 nan 8.370 nan 0.000 0.523 28 F N 1.589 121.603 119.950 0.106 0.000 2.553 28 F HA 0.198 4.725 4.527 -0.000 0.000 0.356 28 F C 0.456 176.234 175.800 -0.037 0.000 1.142 28 F CA 0.528 58.546 58.000 0.030 0.000 1.322 28 F CB 0.852 39.894 39.000 0.070 0.000 1.126 28 F HN -0.287 nan 8.300 nan 0.000 0.599 29 T N 6.613 120.913 114.554 -0.423 0.000 2.770 29 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 29 T C -1.011 173.332 174.700 -0.595 0.000 0.988 29 T CA -0.175 61.734 62.100 -0.317 0.000 0.957 29 T CB 0.125 68.856 68.868 -0.229 0.000 0.930 29 T HN 0.246 nan 8.240 nan 0.000 0.443 30 F N 1.806 121.688 119.950 -0.114 0.000 2.443 30 F HA 0.755 5.282 4.527 -0.000 0.000 0.335 30 F C 0.940 176.573 175.800 -0.279 0.000 1.104 30 F CA -0.313 57.608 58.000 -0.131 0.000 1.013 30 F CB 2.040 41.084 39.000 0.073 0.000 1.136 30 F HN 0.716 nan 8.300 nan 0.000 0.470 31 G N 0.351 108.992 108.800 -0.264 0.000 2.749 31 G HA2 0.795 4.755 3.960 -0.000 0.000 0.300 31 G HA3 0.795 4.755 3.960 -0.000 0.000 0.300 31 G C -2.099 172.888 174.900 0.144 0.000 1.352 31 G CA -0.601 44.409 45.100 -0.149 0.000 0.789 31 G HN 0.853 nan 8.290 nan 0.000 0.509 32 A N -1.585 121.456 122.820 0.368 0.000 2.485 32 A HA 1.041 5.361 4.320 -0.000 0.000 0.292 32 A C -0.429 177.436 177.584 0.468 0.000 1.147 32 A CA -0.018 52.236 52.037 0.361 0.000 0.750 32 A CB 1.595 20.724 19.000 0.216 0.000 1.331 32 A HN 2.327 nan 8.150 nan 0.000 0.419 33 A N -0.122 122.853 122.820 0.258 0.000 2.475 33 A HA 0.955 5.275 4.320 -0.000 0.000 0.301 33 A C -0.211 177.298 177.584 -0.125 0.000 1.059 33 A CA 0.121 52.239 52.037 0.134 0.000 0.710 33 A CB 1.405 20.557 19.000 0.254 0.000 1.288 33 A HN 2.148 nan 8.150 nan 0.000 0.408 34 T N -1.624 112.888 114.554 -0.069 0.000 2.754 34 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 34 T C -0.219 174.552 174.700 0.118 0.000 1.205 34 T CA -0.031 61.974 62.100 -0.159 0.000 1.009 34 T CB 1.227 70.072 68.868 -0.039 0.000 1.368 34 T HN 2.016 nan 8.240 nan 0.000 0.509 35 S N -0.649 115.076 115.700 0.041 0.000 2.599 35 S HA 0.759 5.229 4.470 -0.000 0.000 0.287 35 S C 1.345 175.893 174.600 -0.086 0.000 1.105 35 S CA -0.319 57.802 58.200 -0.132 0.000 0.899 35 S CB 1.394 64.135 63.200 -0.764 0.000 1.100 35 S HN 1.384 nan 8.310 nan 0.000 0.482 36 A N 1.470 124.292 122.820 0.004 0.000 1.845 36 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 36 A C 1.887 179.492 177.584 0.036 0.000 1.195 36 A CA 1.858 53.965 52.037 0.116 0.000 0.616 36 A CB -1.690 17.451 19.000 0.235 0.000 0.832 36 A HN 1.132 nan 8.150 nan 0.000 0.443 37 Y N 0.813 121.067 120.300 -0.077 0.000 2.207 37 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 37 Y C 2.529 178.250 175.900 -0.299 0.000 1.156 37 Y CA 2.279 60.295 58.100 -0.140 0.000 1.182 37 Y CB -0.383 38.022 38.460 -0.091 0.000 0.979 37 Y HN 0.477 nan 8.280 nan 0.000 0.521 38 Q N -0.576 118.950 119.800 -0.457 0.000 2.224 38 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 38 Q C 2.015 177.825 176.000 -0.317 0.000 0.970 38 Q CA 1.901 57.389 55.803 -0.525 0.000 0.865 38 Q CB -0.038 28.374 28.738 -0.543 0.000 0.922 38 Q HN 0.785 nan 8.270 nan 0.000 0.445 39 I N -4.213 116.229 120.570 -0.213 0.000 4.124 39 I HA 0.135 4.305 4.170 -0.000 0.000 0.311 39 I C 1.584 177.656 176.117 -0.074 0.000 1.259 39 I CA 0.058 61.294 61.300 -0.108 0.000 1.315 39 I CB 0.122 38.094 38.000 -0.046 0.000 1.223 39 I HN -0.131 nan 8.210 nan 0.000 0.441 40 E N 2.322 122.477 120.200 -0.075 0.000 2.072 40 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 40 E C 1.607 178.166 176.600 -0.068 0.000 0.985 40 E CA 0.996 57.378 56.400 -0.031 0.000 0.801 40 E CB -0.250 29.441 29.700 -0.015 0.000 0.750 40 E HN 0.664 nan 8.360 nan 0.000 0.452 41 G N 0.815 109.546 108.800 -0.114 0.000 2.564 41 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 41 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 41 G C 0.522 175.373 174.900 -0.083 0.000 1.242 41 G CA 0.462 45.522 45.100 -0.065 0.000 0.951 41 G HN 1.001 nan 8.290 nan 0.000 0.564 42 A N -1.374 121.412 122.820 -0.057 0.000 2.665 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.301 42 A C 1.408 178.831 177.584 -0.269 0.000 1.509 42 A CA 2.095 53.990 52.037 -0.236 0.000 0.789 42 A CB -2.118 16.476 19.000 -0.675 0.000 1.024 42 A HN 2.368 nan 8.150 nan 0.000 0.460 43 W N 0.563 121.759 121.300 -0.173 0.000 2.392 43 W HA -0.113 4.547 4.660 -0.000 0.000 0.279 43 W C 0.695 177.162 176.519 -0.087 0.000 1.225 43 W CA 1.374 58.655 57.345 -0.107 0.000 1.233 43 W CB -0.786 28.649 29.460 -0.041 0.000 1.122 43 W HN 1.000 nan 8.180 nan 0.000 0.561 44 N N 0.283 118.279 118.700 -1.173 0.000 2.365 44 N HA 0.094 4.834 4.740 -0.000 0.000 0.257 44 N C -0.792 174.356 175.510 -0.603 0.000 1.287 44 N CA -0.182 52.211 53.050 -1.095 0.000 0.882 44 N CB -0.543 36.826 38.487 -1.865 0.000 1.250 44 N HN 0.191 nan 8.380 nan 0.000 0.507 45 E N 0.299 120.218 120.200 -0.468 0.000 2.212 45 E HA 0.275 4.625 4.350 -0.000 0.000 0.270 45 E C -0.812 175.637 176.600 -0.252 0.000 0.956 45 E CA -0.807 55.410 56.400 -0.305 0.000 0.825 45 E CB 0.760 30.312 29.700 -0.247 0.000 1.167 45 E HN 0.005 nan 8.360 nan 0.000 0.400 46 D N 1.114 121.440 120.400 -0.122 0.000 2.689 46 D HA -0.181 4.459 4.640 -0.000 0.000 0.237 46 D C 0.715 176.981 176.300 -0.056 0.000 1.148 46 D CA 1.581 55.553 54.000 -0.047 0.000 0.656 46 D CB -1.484 39.334 40.800 0.029 0.000 1.050 46 D HN 0.932 nan 8.370 nan 0.000 0.426 47 G N -0.326 108.430 108.800 -0.073 0.000 2.162 47 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.260 47 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.260 47 G C 0.353 175.224 174.900 -0.049 0.000 0.976 47 G CA 0.694 45.767 45.100 -0.045 0.000 0.655 47 G HN 0.700 nan 8.290 nan 0.000 0.533 48 K N 0.831 121.169 120.400 -0.102 0.000 2.322 48 K HA 0.526 4.846 4.320 -0.000 0.000 0.283 48 K C 1.130 177.685 176.600 -0.074 0.000 1.042 48 K CA 0.158 56.398 56.287 -0.078 0.000 0.958 48 K CB 0.223 32.640 32.500 -0.139 0.000 0.984 48 K HN 0.298 nan 8.250 nan 0.000 0.473 49 G N 2.564 111.357 108.800 -0.012 0.000 2.528 49 G HA2 0.076 4.036 3.960 -0.000 0.000 0.289 49 G HA3 0.076 4.036 3.960 -0.000 0.000 0.289 49 G C -0.911 174.029 174.900 0.066 0.000 1.192 49 G CA -0.570 44.533 45.100 0.004 0.000 0.921 49 G HN 0.793 nan 8.290 nan 0.000 0.512 50 E N -0.704 119.559 120.200 0.105 0.000 2.373 50 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 50 E C 0.500 177.193 176.600 0.155 0.000 1.032 50 E CA -0.202 56.324 56.400 0.211 0.000 0.889 50 E CB 0.551 30.385 29.700 0.224 0.000 0.984 50 E HN 0.479 nan 8.360 nan 0.000 0.425 51 S N 1.933 117.754 115.700 0.202 0.000 2.718 51 S HA 0.127 4.597 4.470 -0.000 0.000 0.300 51 S C 0.934 175.646 174.600 0.186 0.000 1.117 51 S CA -0.116 58.186 58.200 0.170 0.000 1.002 51 S CB 1.084 64.407 63.200 0.204 0.000 1.092 51 S HN 0.783 nan 8.310 nan 0.000 0.542 52 N N -0.068 118.745 118.700 0.188 0.000 2.137 52 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 52 N C 1.181 176.646 175.510 -0.075 0.000 1.017 52 N CA 1.299 54.461 53.050 0.186 0.000 0.859 52 N CB -0.416 38.148 38.487 0.128 0.000 1.002 52 N HN 0.722 nan 8.380 nan 0.000 0.428 53 W N 1.281 122.508 121.300 -0.122 0.000 2.453 53 W HA 0.049 4.709 4.660 -0.000 0.000 0.289 53 W C 1.920 178.268 176.519 -0.285 0.000 1.215 53 W CA 0.471 57.638 57.345 -0.297 0.000 1.297 53 W CB 0.008 28.990 29.460 -0.797 0.000 1.113 53 W HN 0.047 nan 8.180 nan 0.000 0.551 54 D N -0.748 119.643 120.400 -0.014 0.000 2.092 54 D HA -0.264 4.376 4.640 -0.000 0.000 0.193 54 D C 1.754 178.040 176.300 -0.023 0.000 0.994 54 D CA 2.262 56.244 54.000 -0.030 0.000 0.828 54 D CB -0.912 39.960 40.800 0.121 0.000 0.963 54 D HN 0.395 nan 8.370 nan 0.000 0.450 55 H N -0.505 118.620 119.070 0.092 0.000 2.423 55 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 55 H C 1.987 177.427 175.328 0.187 0.000 1.075 55 H CA 1.136 57.255 56.048 0.117 0.000 1.342 55 H CB -0.830 28.983 29.762 0.084 0.000 1.395 55 H HN 0.126 nan 8.280 nan 0.000 0.530 56 F N 1.248 120.637 119.950 -0.935 0.000 2.039 56 F HA -0.130 4.397 4.527 -0.000 0.000 0.294 56 F C 2.235 178.299 175.800 0.441 0.000 1.130 56 F CA 1.553 59.242 58.000 -0.519 0.000 1.189 56 F CB -0.977 37.645 39.000 -0.630 0.000 0.983 56 F HN 0.321 nan 8.300 nan 0.000 0.471 57 C N -0.077 119.375 119.300 0.254 0.000 2.410 57 C HA -0.208 4.252 4.460 -0.000 0.000 0.281 57 C C 2.536 177.727 174.990 0.335 0.000 1.318 57 C CA 1.446 60.565 59.018 0.167 0.000 1.776 57 C CB -1.962 25.852 27.740 0.123 0.000 1.942 57 C HN 0.532 nan 8.230 nan 0.000 0.508 58 H N -1.093 117.966 119.070 -0.018 0.000 2.648 58 H HA 0.089 4.645 4.556 -0.000 0.000 0.265 58 H C 1.204 176.558 175.328 0.043 0.000 0.961 58 H CA 0.122 56.150 56.048 -0.033 0.000 1.185 58 H CB 0.152 29.847 29.762 -0.112 0.000 1.449 58 H HN 0.518 nan 8.280 nan 0.000 0.523 59 N N 1.042 119.905 118.700 0.272 0.000 2.280 59 N HA -0.040 4.700 4.740 -0.000 0.000 0.192 59 N C -0.278 175.366 175.510 0.222 0.000 1.109 59 N CA 0.479 53.661 53.050 0.220 0.000 0.855 59 N CB 0.575 39.210 38.487 0.248 0.000 0.974 59 N HN 0.590 nan 8.380 nan 0.000 0.482 60 H N -2.442 116.544 119.070 -0.141 0.000 3.738 60 H HA 0.136 4.692 4.556 -0.000 0.000 0.340 60 H C -2.764 172.441 175.328 -0.205 0.000 1.325 60 H CA -0.901 55.034 56.048 -0.189 0.000 1.413 60 H CB -0.639 28.959 29.762 -0.272 0.000 2.689 60 H HN -0.130 nan 8.280 nan 0.000 0.628 61 P HA -0.166 nan 4.420 nan 0.000 0.226 61 P C 1.343 178.491 177.300 -0.254 0.000 1.146 61 P CA 1.262 64.159 63.100 -0.337 0.000 0.773 61 P CB 0.293 31.880 31.700 -0.189 0.000 0.772 62 E N 0.287 120.354 120.200 -0.223 0.000 2.409 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 62 E C 1.355 177.932 176.600 -0.038 0.000 1.024 62 E CA 0.744 57.086 56.400 -0.098 0.000 0.861 62 E CB -0.353 29.313 29.700 -0.056 0.000 0.788 62 E HN 0.153 nan 8.360 nan 0.000 0.521 63 R N 0.454 120.875 120.500 -0.131 0.000 2.362 63 R HA 0.269 4.609 4.340 -0.000 0.000 0.227 63 R C 0.251 176.754 176.300 0.339 0.000 0.905 63 R CA -0.198 55.977 56.100 0.126 0.000 1.067 63 R CB 0.442 30.822 30.300 0.133 0.000 1.078 63 R HN 0.162 nan 8.270 nan 0.000 0.516 64 I N 1.674 122.311 120.570 0.112 0.000 2.353 64 I HA -0.004 4.166 4.170 -0.000 0.000 0.293 64 I C 1.722 177.744 176.117 -0.158 0.000 0.992 64 I CA -0.695 60.657 61.300 0.086 0.000 1.268 64 I CB 1.141 39.242 38.000 0.169 0.000 1.387 64 I HN -0.063 nan 8.210 nan 0.000 0.478 65 L N 5.409 126.261 121.223 -0.618 0.000 2.021 65 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 65 L C 1.615 178.368 176.870 -0.194 0.000 1.074 65 L CA 2.146 56.667 54.840 -0.532 0.000 0.760 65 L CB -0.494 41.088 42.059 -0.795 0.000 0.889 65 L HN 0.806 nan 8.230 nan 0.000 0.433 66 D N -1.889 118.425 120.400 -0.145 0.000 2.368 66 D HA 0.180 4.820 4.640 -0.000 0.000 0.218 66 D C 1.400 177.711 176.300 0.017 0.000 1.112 66 D CA 0.478 54.457 54.000 -0.035 0.000 0.834 66 D CB -0.339 40.464 40.800 0.004 0.000 0.953 66 D HN 0.428 nan 8.370 nan 0.000 0.505 67 G N 0.418 109.222 108.800 0.006 0.000 2.160 67 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 67 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 67 G C 0.388 175.340 174.900 0.087 0.000 1.008 67 G CA 0.686 45.798 45.100 0.020 0.000 0.724 67 G HN 0.833 nan 8.290 nan 0.000 0.514 68 S N -0.779 115.024 115.700 0.172 0.000 2.745 68 S HA 0.861 5.331 4.470 -0.000 0.000 0.292 68 S C 0.000 174.784 174.600 0.307 0.000 1.127 68 S CA 0.293 58.659 58.200 0.276 0.000 1.007 68 S CB 2.013 65.456 63.200 0.406 0.000 1.165 68 S HN 1.514 nan 8.310 nan 0.000 0.544 69 N N -1.499 117.295 118.700 0.158 0.000 3.344 69 N HA 0.436 5.176 4.740 -0.000 0.000 0.296 69 N C -1.220 173.873 175.510 -0.694 0.000 1.571 69 N CA -0.904 51.942 53.050 -0.339 0.000 0.844 69 N CB 1.262 39.599 38.487 -0.249 0.000 1.718 69 N HN 0.428 nan 8.380 nan 0.000 0.589 70 S N -1.182 113.928 115.700 -0.983 0.000 2.525 70 S HA 0.227 4.697 4.470 -0.000 0.000 0.242 70 S C -0.430 173.862 174.600 -0.514 0.000 1.164 70 S CA -0.465 57.209 58.200 -0.877 0.000 1.154 70 S CB -0.785 61.418 63.200 -1.661 0.000 0.875 70 S HN 0.477 nan 8.310 nan 0.000 0.482 71 D N 1.370 121.575 120.400 -0.325 0.000 2.178 71 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 71 D C 1.376 177.692 176.300 0.027 0.000 0.980 71 D CA 1.211 55.112 54.000 -0.165 0.000 0.842 71 D CB 0.239 40.926 40.800 -0.189 0.000 0.948 71 D HN 0.524 nan 8.370 nan 0.000 0.472 72 I N -1.777 118.779 120.570 -0.023 0.000 3.345 72 I HA 0.235 4.405 4.170 -0.000 0.000 0.258 72 I C 1.892 177.993 176.117 -0.027 0.000 1.134 72 I CA 0.443 61.747 61.300 0.007 0.000 1.457 72 I CB -0.249 37.755 38.000 0.007 0.000 1.425 72 I HN 0.112 nan 8.210 nan 0.000 0.461 73 G N 1.723 110.532 108.800 0.015 0.000 2.687 73 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.303 73 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.303 73 G C 0.874 175.799 174.900 0.041 0.000 1.209 73 G CA 0.566 45.715 45.100 0.081 0.000 0.968 73 G HN 0.644 nan 8.290 nan 0.000 0.549 74 A N 0.328 123.143 122.820 -0.008 0.000 2.431 74 A HA 0.601 4.921 4.320 -0.000 0.000 0.239 74 A C 1.118 178.693 177.584 -0.015 0.000 1.230 74 A CA 1.568 53.587 52.037 -0.030 0.000 0.928 74 A CB -0.373 18.606 19.000 -0.035 0.000 1.006 74 A HN 1.837 nan 8.150 nan 0.000 0.520 75 N N -0.571 118.130 118.700 0.002 0.000 2.747 75 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 75 N C 0.608 176.156 175.510 0.064 0.000 1.107 75 N CA 0.480 53.559 53.050 0.047 0.000 0.707 75 N CB -0.881 37.645 38.487 0.066 0.000 1.054 75 N HN 0.353 nan 8.380 nan 0.000 0.555 76 S N -0.730 115.001 115.700 0.052 0.000 2.481 76 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 76 S C 1.146 175.843 174.600 0.162 0.000 0.996 76 S CA 0.474 58.735 58.200 0.102 0.000 0.942 76 S CB -0.129 63.136 63.200 0.108 0.000 0.768 76 S HN 0.546 nan 8.310 nan 0.000 0.520 77 Y N 1.980 122.191 120.300 -0.148 0.000 2.181 77 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 77 Y C 2.243 177.987 175.900 -0.259 0.000 1.146 77 Y CA 1.803 59.599 58.100 -0.506 0.000 1.164 77 Y CB -0.191 37.787 38.460 -0.804 0.000 0.982 77 Y HN 0.372 nan 8.280 nan 0.000 0.515 78 H N -1.482 117.630 119.070 0.069 0.000 2.547 78 H HA 0.194 4.750 4.556 -0.000 0.000 0.272 78 H C 1.227 176.568 175.328 0.020 0.000 0.971 78 H CA 1.052 57.117 56.048 0.030 0.000 1.245 78 H CB 0.068 29.856 29.762 0.042 0.000 1.440 78 H HN 0.407 nan 8.280 nan 0.000 0.540 79 M N 1.033 120.708 119.600 0.126 0.000 2.560 79 M HA 0.066 4.546 4.480 -0.000 0.000 0.297 79 M C 1.084 177.358 176.300 -0.044 0.000 1.201 79 M CA -0.327 54.976 55.300 0.005 0.000 0.973 79 M CB 0.202 32.801 32.600 -0.002 0.000 1.401 79 M HN 0.172 nan 8.290 nan 0.000 0.497 80 Y N -0.017 120.261 120.300 -0.036 0.000 2.274 80 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 80 Y C 1.768 177.595 175.900 -0.122 0.000 1.145 80 Y CA 1.183 59.237 58.100 -0.077 0.000 1.203 80 Y CB -0.669 37.734 38.460 -0.095 0.000 0.984 80 Y HN 0.056 nan 8.280 nan 0.000 0.533 81 K N 0.415 120.308 120.400 -0.845 0.000 2.103 81 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 81 K C 2.183 178.603 176.600 -0.300 0.000 1.048 81 K CA 2.183 58.114 56.287 -0.594 0.000 0.930 81 K CB -0.470 31.663 32.500 -0.611 0.000 0.716 81 K HN 0.661 nan 8.250 nan 0.000 0.444 82 T N -0.400 114.007 114.554 -0.244 0.000 2.857 82 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 82 T C 1.411 176.012 174.700 -0.164 0.000 1.048 82 T CA 1.204 63.199 62.100 -0.176 0.000 1.139 82 T CB -0.248 68.529 68.868 -0.151 0.000 0.874 82 T HN 0.010 nan 8.240 nan 0.000 0.455 83 D N 1.466 121.769 120.400 -0.161 0.000 2.104 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 83 D C 2.308 178.454 176.300 -0.256 0.000 0.994 83 D CA 0.933 54.813 54.000 -0.199 0.000 0.830 83 D CB -0.676 40.017 40.800 -0.179 0.000 0.959 83 D HN 0.321 nan 8.370 nan 0.000 0.452 84 V N 0.718 120.502 119.914 -0.216 0.000 2.358 84 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 84 V C 2.536 178.538 176.094 -0.153 0.000 1.047 84 V CA 1.564 63.750 62.300 -0.191 0.000 1.035 84 V CB -0.455 31.294 31.823 -0.123 0.000 0.658 84 V HN 0.135 nan 8.190 nan 0.000 0.452 85 R N -0.123 120.290 120.500 -0.145 0.000 2.091 85 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 85 R C 2.242 178.477 176.300 -0.108 0.000 1.136 85 R CA 1.718 57.747 56.100 -0.117 0.000 0.959 85 R CB -0.299 29.929 30.300 -0.120 0.000 0.856 85 R HN 0.445 nan 8.270 nan 0.000 0.437 86 L N 0.435 121.583 121.223 -0.125 0.000 2.056 86 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 86 L C 2.400 179.209 176.870 -0.101 0.000 1.078 86 L CA 1.064 55.841 54.840 -0.106 0.000 0.749 86 L CB -0.315 41.678 42.059 -0.110 0.000 0.901 86 L HN 0.231 nan 8.230 nan 0.000 0.433 87 L N -0.321 120.818 121.223 -0.141 0.000 2.042 87 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 87 L C 2.691 179.522 176.870 -0.065 0.000 1.076 87 L CA 1.094 55.864 54.840 -0.117 0.000 0.749 87 L CB -0.475 41.472 42.059 -0.187 0.000 0.893 87 L HN 0.200 nan 8.230 nan 0.000 0.432 88 K N 0.811 121.170 120.400 -0.070 0.000 2.002 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 88 K C 1.878 178.453 176.600 -0.043 0.000 1.048 88 K CA 1.649 57.908 56.287 -0.047 0.000 0.930 88 K CB -0.258 32.211 32.500 -0.052 0.000 0.714 88 K HN 0.257 nan 8.250 nan 0.000 0.438 89 E N -0.336 119.834 120.200 -0.051 0.000 2.130 89 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 89 E C 1.870 178.446 176.600 -0.041 0.000 0.998 89 E CA 1.603 57.976 56.400 -0.045 0.000 0.806 89 E CB -0.142 29.530 29.700 -0.047 0.000 0.738 89 E HN 0.387 nan 8.360 nan 0.000 0.459 90 M N -0.943 118.634 119.600 -0.038 0.000 2.595 90 M HA 0.059 4.539 4.480 -0.000 0.000 0.248 90 M C 1.127 177.407 176.300 -0.032 0.000 1.119 90 M CA 0.700 55.980 55.300 -0.033 0.000 1.079 90 M CB 0.560 33.149 32.600 -0.018 0.000 1.472 90 M HN 0.263 nan 8.290 nan 0.000 0.501 91 G N 1.107 109.892 108.800 -0.026 0.000 2.160 91 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 91 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 91 G C 0.080 174.989 174.900 0.015 0.000 1.008 91 G CA -0.247 44.842 45.100 -0.018 0.000 0.724 91 G HN 0.291 nan 8.290 nan 0.000 0.514 92 M N 0.848 120.464 119.600 0.027 0.000 2.239 92 M HA 0.163 4.643 4.480 -0.000 0.000 0.348 92 M C 1.196 177.539 176.300 0.072 0.000 1.239 92 M CA 0.057 55.396 55.300 0.065 0.000 1.114 92 M CB 0.336 32.974 32.600 0.064 0.000 1.641 92 M HN 0.127 nan 8.290 nan 0.000 0.453 93 D N 1.605 122.058 120.400 0.088 0.000 2.224 93 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 93 D C 0.386 176.744 176.300 0.096 0.000 0.965 93 D CA 0.759 54.809 54.000 0.084 0.000 0.852 93 D CB 0.484 41.334 40.800 0.085 0.000 0.947 93 D HN 0.643 nan 8.370 nan 0.000 0.494 94 A N -0.390 122.484 122.820 0.091 0.000 2.610 94 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 94 A C -2.064 175.744 177.584 0.373 0.000 1.086 94 A CA -0.649 51.511 52.037 0.205 0.000 0.677 94 A CB 1.750 20.812 19.000 0.104 0.000 1.278 94 A HN 0.015 nan 8.150 nan 0.000 0.414 95 Y N 0.715 121.195 120.300 0.300 0.000 2.386 95 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 95 Y C -0.288 175.768 175.900 0.259 0.000 1.002 95 Y CA -0.913 57.364 58.100 0.295 0.000 1.068 95 Y CB 1.550 40.149 38.460 0.232 0.000 1.203 95 Y HN 0.771 nan 8.280 nan 0.000 0.443 96 R N 7.167 127.585 120.500 -0.136 0.000 2.229 96 R HA 0.529 4.869 4.340 -0.000 0.000 0.332 96 R C -1.595 174.374 176.300 -0.553 0.000 0.989 96 R CA -0.382 55.435 56.100 -0.471 0.000 0.842 96 R CB 0.302 30.179 30.300 -0.705 0.000 1.119 96 R HN 0.594 nan 8.270 nan 0.000 0.456 97 F N 0.635 120.215 119.950 -0.617 0.000 2.620 97 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 97 F C -0.696 174.959 175.800 -0.241 0.000 1.069 97 F CA -1.126 56.589 58.000 -0.474 0.000 0.953 97 F CB 1.378 40.056 39.000 -0.536 0.000 1.322 97 F HN 0.349 nan 8.300 nan 0.000 0.479 98 S N 0.991 116.709 115.700 0.030 0.000 2.664 98 S HA 0.779 5.249 4.470 -0.000 0.000 0.304 98 S C -0.879 173.773 174.600 0.087 0.000 1.099 98 S CA -0.779 57.400 58.200 -0.035 0.000 1.003 98 S CB 1.591 64.809 63.200 0.029 0.000 1.092 98 S HN 0.694 nan 8.310 nan 0.000 0.525 99 I N 1.928 122.460 120.570 -0.064 0.000 2.385 99 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 99 I C 0.397 176.616 176.117 0.170 0.000 0.988 99 I CA -0.456 60.699 61.300 -0.241 0.000 1.265 99 I CB 1.895 39.705 38.000 -0.317 0.000 1.388 99 I HN 0.748 nan 8.210 nan 0.000 0.480 100 S N 6.168 122.036 115.700 0.280 0.000 2.416 100 S HA 0.031 4.501 4.470 -0.000 0.000 0.287 100 S C 0.771 175.567 174.600 0.327 0.000 1.139 100 S CA -0.475 57.940 58.200 0.358 0.000 1.058 100 S CB 0.279 63.708 63.200 0.382 0.000 0.967 100 S HN 0.698 nan 8.310 nan 0.000 0.495 101 W N 7.375 128.657 121.300 -0.031 0.000 2.317 101 W HA -0.020 4.640 4.660 -0.000 0.000 0.318 101 W C -1.406 174.944 176.519 -0.282 0.000 1.227 101 W CA 1.451 58.424 57.345 -0.621 0.000 1.269 101 W CB -1.837 27.247 29.460 -0.626 0.000 1.155 101 W HN 0.619 nan 8.180 nan 0.000 0.484 102 P HA -0.175 nan 4.420 nan 0.000 0.222 102 P C 1.633 179.005 177.300 0.119 0.000 1.147 102 P CA 1.888 65.027 63.100 0.065 0.000 0.790 102 P CB -0.387 31.345 31.700 0.053 0.000 0.780 103 R N -0.385 120.226 120.500 0.185 0.000 2.115 103 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 103 R C 1.915 178.368 176.300 0.256 0.000 1.100 103 R CA 0.877 57.097 56.100 0.200 0.000 0.980 103 R CB -0.229 30.239 30.300 0.280 0.000 0.875 103 R HN 0.057 nan 8.270 nan 0.000 0.445 104 I N 0.289 121.040 120.570 0.301 0.000 2.400 104 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 104 I C 0.702 176.954 176.117 0.226 0.000 1.109 104 I CA 0.984 62.467 61.300 0.306 0.000 1.425 104 I CB -0.157 38.077 38.000 0.389 0.000 1.094 104 I HN 0.083 nan 8.210 nan 0.000 0.425 105 L N 1.565 122.914 121.223 0.211 0.000 2.481 105 L HA 0.249 4.589 4.340 -0.000 0.000 0.255 105 L C -1.789 175.151 176.870 0.117 0.000 1.192 105 L CA -1.117 53.844 54.840 0.202 0.000 0.924 105 L CB 1.823 44.070 42.059 0.314 0.000 1.179 105 L HN -0.133 nan 8.230 nan 0.000 0.491 106 P HA -0.148 nan 4.420 nan 0.000 0.219 106 P C 0.714 178.007 177.300 -0.011 0.000 1.146 106 P CA 1.314 64.430 63.100 0.028 0.000 0.808 106 P CB 0.190 31.905 31.700 0.024 0.000 0.779 107 K N -2.122 118.278 120.400 -0.000 0.000 2.372 107 K HA 0.333 4.653 4.320 -0.000 0.000 0.200 107 K C 1.231 177.790 176.600 -0.068 0.000 1.022 107 K CA 0.618 56.884 56.287 -0.035 0.000 1.125 107 K CB 0.121 32.616 32.500 -0.009 0.000 0.855 107 K HN 0.090 nan 8.250 nan 0.000 0.524 108 G N 2.144 110.905 108.800 -0.066 0.000 2.234 108 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 108 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 108 G C 0.407 175.446 174.900 0.232 0.000 0.987 108 G CA 0.939 45.978 45.100 -0.101 0.000 0.625 108 G HN 0.451 nan 8.290 nan 0.000 0.532 109 T N -2.981 111.682 114.554 0.182 0.000 2.930 109 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 109 T C 0.903 175.685 174.700 0.138 0.000 1.052 109 T CA 0.251 62.454 62.100 0.173 0.000 1.017 109 T CB 2.319 71.231 68.868 0.073 0.000 1.137 109 T HN 0.209 nan 8.240 nan 0.000 0.511 110 K N 0.121 120.456 120.400 -0.109 0.000 2.147 110 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 110 K C 2.030 178.560 176.600 -0.115 0.000 1.049 110 K CA 1.296 57.359 56.287 -0.373 0.000 0.936 110 K CB -0.083 31.883 32.500 -0.889 0.000 0.722 110 K HN 0.726 nan 8.250 nan 0.000 0.446 111 E N 0.209 120.368 120.200 -0.068 0.000 2.058 111 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 111 E C 1.834 178.439 176.600 0.009 0.000 0.997 111 E CA 1.717 58.102 56.400 -0.025 0.000 0.801 111 E CB -0.325 29.366 29.700 -0.014 0.000 0.746 111 E HN 0.501 nan 8.360 nan 0.000 0.450 112 G N 0.164 108.984 108.800 0.032 0.000 2.471 112 G HA2 0.077 4.037 3.960 -0.000 0.000 0.219 112 G HA3 0.077 4.037 3.960 -0.000 0.000 0.219 112 G C 0.761 175.700 174.900 0.064 0.000 1.125 112 G CA 0.800 45.926 45.100 0.044 0.000 0.775 112 G HN 0.658 nan 8.290 nan 0.000 0.548 113 G N -0.902 107.952 108.800 0.089 0.000 2.733 113 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 113 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 113 G C -0.381 174.602 174.900 0.138 0.000 1.373 113 G CA -0.423 44.740 45.100 0.106 0.000 0.838 113 G HN 0.499 nan 8.290 nan 0.000 0.588 114 I N 0.929 121.583 120.570 0.139 0.000 2.395 114 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 114 I C 0.541 176.727 176.117 0.115 0.000 1.023 114 I CA -0.687 60.696 61.300 0.138 0.000 1.350 114 I CB 1.463 39.533 38.000 0.118 0.000 1.409 114 I HN 0.508 nan 8.210 nan 0.000 0.507 115 N N 9.124 127.902 118.700 0.130 0.000 2.439 115 N HA 0.206 4.946 4.740 -0.000 0.000 0.243 115 N C -1.749 173.841 175.510 0.133 0.000 1.088 115 N CA -2.109 51.012 53.050 0.118 0.000 0.940 115 N CB 0.910 39.470 38.487 0.122 0.000 1.180 115 N HN 0.228 nan 8.380 nan 0.000 0.505 116 P HA -0.109 nan 4.420 nan 0.000 0.219 116 P C 0.332 177.713 177.300 0.134 0.000 1.146 116 P CA 1.081 64.248 63.100 0.110 0.000 0.808 116 P CB 0.453 32.203 31.700 0.082 0.000 0.779 117 D N -0.778 119.701 120.400 0.132 0.000 2.194 117 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 117 D C 2.278 178.703 176.300 0.210 0.000 0.964 117 D CA 1.356 55.445 54.000 0.148 0.000 0.846 117 D CB -0.903 39.973 40.800 0.127 0.000 0.962 117 D HN 0.121 nan 8.370 nan 0.000 0.490 118 G N 1.423 110.363 108.800 0.233 0.000 2.433 118 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 118 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 118 G C 1.644 176.823 174.900 0.465 0.000 1.186 118 G CA 0.267 45.574 45.100 0.346 0.000 0.779 118 G HN 0.188 nan 8.290 nan 0.000 0.543 119 I N 1.072 121.887 120.570 0.408 0.000 2.208 119 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 119 I C 2.592 178.960 176.117 0.419 0.000 1.097 119 I CA 1.508 63.099 61.300 0.484 0.000 1.363 119 I CB -0.756 37.393 38.000 0.248 0.000 1.051 119 I HN 0.259 nan 8.210 nan 0.000 0.413 120 K N 0.343 120.891 120.400 0.246 0.000 2.057 120 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 120 K C 2.434 179.057 176.600 0.037 0.000 1.049 120 K CA 1.443 57.814 56.287 0.139 0.000 0.931 120 K CB -0.341 32.221 32.500 0.103 0.000 0.714 120 K HN 0.170 nan 8.250 nan 0.000 0.440 121 Y N 0.644 120.862 120.300 -0.136 0.000 2.097 121 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 121 Y C 1.752 177.334 175.900 -0.530 0.000 1.152 121 Y CA 1.920 59.749 58.100 -0.452 0.000 1.136 121 Y CB -0.683 37.473 38.460 -0.508 0.000 0.975 121 Y HN 0.093 nan 8.280 nan 0.000 0.498 122 Y N -0.357 119.752 120.300 -0.318 0.000 2.263 122 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 122 Y C 2.743 178.348 175.900 -0.492 0.000 1.130 122 Y CA 1.522 59.268 58.100 -0.589 0.000 1.179 122 Y CB -0.728 37.380 38.460 -0.586 0.000 0.998 122 Y HN 0.014 nan 8.280 nan 0.000 0.532 123 R N 0.752 121.240 120.500 -0.019 0.000 2.103 123 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 123 R C 1.854 178.108 176.300 -0.078 0.000 1.142 123 R CA 1.927 58.077 56.100 0.082 0.000 0.960 123 R CB -0.250 30.181 30.300 0.218 0.000 0.858 123 R HN 0.260 nan 8.270 nan 0.000 0.439 124 N N 0.115 118.688 118.700 -0.212 0.000 2.135 124 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 124 N C 1.591 176.914 175.510 -0.312 0.000 1.027 124 N CA 1.076 53.984 53.050 -0.237 0.000 0.849 124 N CB -0.441 37.861 38.487 -0.308 0.000 1.002 124 N HN 0.146 nan 8.380 nan 0.000 0.425 125 L N 1.582 122.405 121.223 -0.666 0.000 1.990 125 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 125 L C 1.994 178.705 176.870 -0.265 0.000 1.072 125 L CA 1.451 55.954 54.840 -0.562 0.000 0.755 125 L CB -0.712 40.772 42.059 -0.958 0.000 0.889 125 L HN 0.106 nan 8.230 nan 0.000 0.432 126 I N -0.273 120.163 120.570 -0.222 0.000 2.179 126 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 126 I C 2.162 178.272 176.117 -0.011 0.000 1.088 126 I CA 1.340 62.605 61.300 -0.059 0.000 1.357 126 I CB -0.549 37.436 38.000 -0.025 0.000 1.051 126 I HN 0.396 nan 8.210 nan 0.000 0.409 127 N N 0.648 119.340 118.700 -0.013 0.000 2.120 127 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 127 N C 1.827 177.346 175.510 0.016 0.000 1.024 127 N CA 1.178 54.237 53.050 0.015 0.000 0.852 127 N CB -0.464 38.036 38.487 0.022 0.000 1.003 127 N HN 0.190 nan 8.380 nan 0.000 0.424 128 L N 1.290 122.522 121.223 0.014 0.000 2.083 128 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 128 L C 2.071 178.949 176.870 0.014 0.000 1.083 128 L CA 1.129 55.984 54.840 0.025 0.000 0.752 128 L CB -0.595 41.508 42.059 0.074 0.000 0.899 128 L HN 0.105 nan 8.230 nan 0.000 0.433 129 L N -1.602 119.631 121.223 0.017 0.000 2.027 129 L HA -0.240 4.100 4.340 -0.000 0.000 0.206 129 L C 2.444 179.340 176.870 0.044 0.000 1.074 129 L CA 1.303 56.166 54.840 0.038 0.000 0.745 129 L CB -0.535 41.579 42.059 0.091 0.000 0.898 129 L HN 0.245 nan 8.230 nan 0.000 0.433 130 L N -0.139 121.111 121.223 0.044 0.000 2.083 130 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 130 L C 2.618 179.507 176.870 0.032 0.000 1.083 130 L CA 1.493 56.359 54.840 0.043 0.000 0.752 130 L CB -0.588 41.495 42.059 0.041 0.000 0.899 130 L HN 0.418 nan 8.230 nan 0.000 0.433 131 E N -0.314 119.901 120.200 0.024 0.000 2.347 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 131 E C 0.964 177.570 176.600 0.010 0.000 1.008 131 E CA 1.084 57.494 56.400 0.017 0.000 0.852 131 E CB -0.317 29.391 29.700 0.013 0.000 0.783 131 E HN 0.494 nan 8.360 nan 0.000 0.505 132 N N 0.331 119.036 118.700 0.009 0.000 2.276 132 N HA 0.166 4.906 4.740 -0.000 0.000 0.212 132 N C 0.268 175.787 175.510 0.015 0.000 1.127 132 N CA 0.472 53.523 53.050 0.003 0.000 0.834 132 N CB 1.210 39.690 38.487 -0.012 0.000 1.014 132 N HN 0.336 nan 8.380 nan 0.000 0.491 133 G N 0.826 109.642 108.800 0.027 0.000 2.249 133 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 133 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 133 G C -0.176 174.756 174.900 0.055 0.000 1.036 133 G CA 0.054 45.176 45.100 0.038 0.000 0.824 133 G HN 0.340 nan 8.290 nan 0.000 0.504 134 I N -0.207 120.403 120.570 0.066 0.000 2.406 134 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 134 I C 0.019 176.216 176.117 0.135 0.000 0.999 134 I CA -1.023 60.337 61.300 0.099 0.000 1.124 134 I CB 1.833 39.887 38.000 0.090 0.000 1.289 134 I HN 0.036 nan 8.210 nan 0.000 0.441 135 E N 9.093 129.397 120.200 0.174 0.000 2.194 135 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 135 E C -2.387 174.377 176.600 0.272 0.000 1.035 135 E CA -2.073 54.443 56.400 0.192 0.000 0.836 135 E CB 0.841 30.686 29.700 0.242 0.000 1.070 135 E HN 0.159 nan 8.360 nan 0.000 0.401 136 P HA 0.068 nan 4.420 nan 0.000 0.282 136 P C -1.211 176.033 177.300 -0.092 0.000 1.262 136 P CA -0.168 63.016 63.100 0.138 0.000 0.773 136 P CB 0.250 32.014 31.700 0.108 0.000 0.879 137 Y N 2.220 122.321 120.300 -0.331 0.000 2.417 137 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 137 Y C 0.338 175.774 175.900 -0.773 0.000 0.961 137 Y CA -0.714 57.077 58.100 -0.516 0.000 1.215 137 Y CB 1.351 39.515 38.460 -0.493 0.000 1.120 137 Y HN 0.088 nan 8.280 nan 0.000 0.499 138 V N 3.836 123.270 119.914 -0.799 0.000 2.350 138 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 138 V C 0.115 175.897 176.094 -0.520 0.000 1.028 138 V CA -0.728 61.002 62.300 -0.948 0.000 0.860 138 V CB 1.352 32.496 31.823 -1.131 0.000 0.990 138 V HN 0.703 nan 8.190 nan 0.000 0.453 139 T N 6.487 120.774 114.554 -0.447 0.000 2.749 139 T HA 0.408 4.758 4.350 -0.000 0.000 0.295 139 T C 1.383 175.988 174.700 -0.158 0.000 0.936 139 T CA -0.118 61.844 62.100 -0.230 0.000 1.060 139 T CB 0.980 69.742 68.868 -0.177 0.000 0.904 139 T HN 0.430 nan 8.240 nan 0.000 0.500 140 I N 1.851 122.360 120.570 -0.102 0.000 2.286 140 I HA 0.070 4.240 4.170 -0.000 0.000 0.245 140 I C 0.480 176.653 176.117 0.094 0.000 1.104 140 I CA 1.127 62.330 61.300 -0.162 0.000 1.397 140 I CB 0.147 37.909 38.000 -0.396 0.000 1.072 140 I HN 0.481 nan 8.210 nan 0.000 0.417 141 F N 0.096 120.002 119.950 -0.072 0.000 2.562 141 F HA 0.376 4.903 4.527 -0.000 0.000 0.319 141 F C -0.354 175.484 175.800 0.063 0.000 1.154 141 F CA -0.759 57.294 58.000 0.089 0.000 0.931 141 F CB 0.886 39.914 39.000 0.046 0.000 1.198 141 F HN -0.091 nan 8.300 nan 0.000 0.444 142 H N 6.846 125.523 119.070 -0.656 0.000 2.439 142 H HA 0.241 4.797 4.556 -0.000 0.000 0.230 142 H C -0.854 174.025 175.328 -0.749 0.000 1.420 142 H CA -0.355 55.290 56.048 -0.671 0.000 1.305 142 H CB 0.119 29.628 29.762 -0.421 0.000 1.667 142 H HN 0.782 nan 8.280 nan 0.000 0.515 143 W N 0.524 120.963 121.300 -1.434 0.000 1.619 143 W HA -0.218 4.442 4.660 -0.000 0.000 0.250 143 W C -0.588 175.861 176.519 -0.117 0.000 1.014 143 W CA 0.710 57.583 57.345 -0.787 0.000 0.427 143 W CB -2.308 27.009 29.460 -0.238 0.000 2.027 143 W HN 0.595 nan 8.180 nan 0.000 1.216 144 D N 0.482 120.888 120.400 0.010 0.000 2.557 144 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 144 D C 0.182 176.777 176.300 0.491 0.000 1.154 144 D CA -0.359 53.849 54.000 0.347 0.000 0.985 144 D CB 0.054 41.026 40.800 0.286 0.000 1.010 144 D HN -0.120 nan 8.370 nan 0.000 0.516 145 V N 1.972 122.231 119.914 0.575 0.000 2.555 145 V HA 0.201 4.321 4.120 -0.000 0.000 0.286 145 V C -1.929 174.166 176.094 0.002 0.000 1.044 145 V CA -1.454 61.073 62.300 0.379 0.000 1.026 145 V CB 0.886 32.957 31.823 0.414 0.000 0.981 145 V HN 0.309 nan 8.190 nan 0.000 0.480 146 P HA 0.021 nan 4.420 nan 0.000 0.263 146 P C 0.382 177.545 177.300 -0.228 0.000 1.195 146 P CA 0.161 63.057 63.100 -0.340 0.000 0.762 146 P CB 0.546 31.859 31.700 -0.644 0.000 0.799 147 Q N 4.905 124.650 119.800 -0.093 0.000 2.234 147 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 147 Q C 1.923 177.831 176.000 -0.153 0.000 0.980 147 Q CA 2.209 57.969 55.803 -0.072 0.000 0.869 147 Q CB -1.063 27.685 28.738 0.016 0.000 0.912 147 Q HN 0.508 nan 8.270 nan 0.000 0.436 148 A N 0.023 122.742 122.820 -0.167 0.000 1.940 148 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 148 A C 2.022 179.428 177.584 -0.296 0.000 1.176 148 A CA 1.477 53.402 52.037 -0.187 0.000 0.631 148 A CB -0.671 18.241 19.000 -0.147 0.000 0.814 148 A HN 0.462 nan 8.150 nan 0.000 0.446 149 L N -0.791 120.191 121.223 -0.402 0.000 2.156 149 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 149 L C 2.478 178.938 176.870 -0.684 0.000 1.095 149 L CA 0.905 55.346 54.840 -0.665 0.000 0.770 149 L CB -0.581 41.090 42.059 -0.647 0.000 0.914 149 L HN 0.384 nan 8.230 nan 0.000 0.439 150 E N 0.488 120.461 120.200 -0.378 0.000 2.106 150 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 150 E C 1.928 178.375 176.600 -0.255 0.000 0.984 150 E CA 1.058 57.308 56.400 -0.249 0.000 0.806 150 E CB 0.036 29.654 29.700 -0.135 0.000 0.750 150 E HN 0.585 nan 8.360 nan 0.000 0.458 151 E N 0.742 120.788 120.200 -0.256 0.000 2.112 151 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 151 E C 2.073 178.556 176.600 -0.195 0.000 0.979 151 E CA 0.545 56.822 56.400 -0.205 0.000 0.814 151 E CB 0.071 29.669 29.700 -0.170 0.000 0.762 151 E HN 0.048 nan 8.360 nan 0.000 0.460 152 K N 0.360 120.594 120.400 -0.276 0.000 2.025 152 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 152 K C 1.051 177.596 176.600 -0.093 0.000 1.049 152 K CA 1.702 57.862 56.287 -0.212 0.000 0.933 152 K CB 0.132 32.456 32.500 -0.294 0.000 0.714 152 K HN 0.231 nan 8.250 nan 0.000 0.438 153 Y N -4.077 116.178 120.300 -0.076 0.000 2.890 153 Y HA 0.416 4.966 4.550 -0.000 0.000 0.266 153 Y C 0.445 176.295 175.900 -0.083 0.000 1.090 153 Y CA -0.356 57.699 58.100 -0.075 0.000 1.258 153 Y CB 0.191 38.610 38.460 -0.069 0.000 1.346 153 Y HN 0.129 nan 8.280 nan 0.000 0.578 154 G N 0.216 108.993 108.800 -0.039 0.000 2.157 154 G HA2 0.091 4.051 3.960 -0.000 0.000 0.248 154 G HA3 0.091 4.051 3.960 -0.000 0.000 0.248 154 G C 1.370 176.301 174.900 0.051 0.000 0.979 154 G CA 0.564 45.659 45.100 -0.007 0.000 0.650 154 G HN 1.642 nan 8.290 nan 0.000 0.529 155 G N -0.313 108.494 108.800 0.012 0.000 2.565 155 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.295 155 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.295 155 G C 0.816 175.785 174.900 0.115 0.000 1.165 155 G CA 0.809 45.946 45.100 0.062 0.000 0.977 155 G HN 1.004 nan 8.290 nan 0.000 0.546 156 F N 1.377 121.485 119.950 0.264 0.000 2.641 156 F HA 0.258 4.785 4.527 -0.000 0.000 0.298 156 F C 2.587 178.400 175.800 0.021 0.000 1.146 156 F CA 1.045 59.163 58.000 0.197 0.000 1.464 156 F CB -0.107 39.072 39.000 0.298 0.000 1.101 156 F HN 0.185 nan 8.300 nan 0.000 0.585 157 L N -0.559 120.689 121.223 0.043 0.000 2.610 157 L HA -0.052 4.288 4.340 -0.000 0.000 0.232 157 L C 0.419 177.242 176.870 -0.078 0.000 1.149 157 L CA -0.042 54.729 54.840 -0.116 0.000 0.872 157 L CB -0.682 41.267 42.059 -0.183 0.000 0.992 157 L HN -0.050 nan 8.230 nan 0.000 0.447 158 D N 1.226 121.623 120.400 -0.005 0.000 2.662 158 D HA -0.141 4.499 4.640 -0.000 0.000 0.237 158 D C 1.052 177.203 176.300 -0.247 0.000 1.154 158 D CA 0.810 54.758 54.000 -0.086 0.000 0.861 158 D CB 0.736 41.422 40.800 -0.189 0.000 1.146 158 D HN 0.077 nan 8.370 nan 0.000 0.518 159 K N 1.564 121.814 120.400 -0.250 0.000 2.305 159 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 159 K C 1.979 178.337 176.600 -0.403 0.000 1.047 159 K CA 0.773 56.840 56.287 -0.366 0.000 0.976 159 K CB 0.122 32.513 32.500 -0.181 0.000 0.765 159 K HN 0.509 nan 8.250 nan 0.000 0.474 160 S N 0.258 115.818 115.700 -0.234 0.000 2.474 160 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 160 S C 0.378 174.986 174.600 0.014 0.000 0.997 160 S CA 0.398 58.539 58.200 -0.099 0.000 0.949 160 S CB -0.505 62.634 63.200 -0.100 0.000 0.766 160 S HN 0.327 nan 8.310 nan 0.000 0.517 161 H N 1.185 120.274 119.070 0.032 0.000 2.690 161 H HA -0.163 4.393 4.556 -0.000 0.000 0.309 161 H C 0.775 176.103 175.328 -0.000 0.000 1.138 161 H CA 1.475 57.570 56.048 0.079 0.000 1.142 161 H CB -1.695 28.128 29.762 0.102 0.000 1.410 161 H HN 0.862 nan 8.280 nan 0.000 0.409 162 K N -3.008 117.405 120.400 0.021 0.000 2.770 162 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 162 K C 1.822 178.374 176.600 -0.080 0.000 1.515 162 K CA 0.465 56.748 56.287 -0.006 0.000 1.199 162 K CB 0.030 32.531 32.500 0.002 0.000 1.681 162 K HN -0.032 nan 8.250 nan 0.000 0.586 163 S N 1.159 116.717 115.700 -0.237 0.000 2.356 163 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 163 S C 1.764 176.168 174.600 -0.328 0.000 1.032 163 S CA 1.473 59.446 58.200 -0.379 0.000 1.005 163 S CB -0.354 62.360 63.200 -0.811 0.000 0.867 163 S HN 0.309 nan 8.310 nan 0.000 0.449 164 I N 1.891 122.208 120.570 -0.423 0.000 2.286 164 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 164 I C 1.973 178.145 176.117 0.092 0.000 1.115 164 I CA 1.004 62.246 61.300 -0.097 0.000 1.392 164 I CB -0.463 37.414 38.000 -0.205 0.000 1.065 164 I HN 0.065 nan 8.210 nan 0.000 0.418 165 V N 0.509 120.469 119.914 0.076 0.000 2.358 165 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 165 V C 2.393 178.605 176.094 0.197 0.000 1.047 165 V CA 2.106 64.503 62.300 0.162 0.000 1.035 165 V CB -0.844 31.047 31.823 0.114 0.000 0.658 165 V HN 0.443 nan 8.190 nan 0.000 0.452 166 E N -0.064 120.218 120.200 0.137 0.000 2.072 166 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 166 E C 1.971 178.707 176.600 0.225 0.000 0.985 166 E CA 1.427 57.917 56.400 0.150 0.000 0.801 166 E CB -0.168 29.587 29.700 0.091 0.000 0.750 166 E HN 0.589 nan 8.360 nan 0.000 0.452 167 D N 0.046 120.615 120.400 0.282 0.000 2.097 167 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 167 D C 1.735 178.323 176.300 0.479 0.000 0.984 167 D CA 0.858 55.119 54.000 0.435 0.000 0.826 167 D CB -0.454 40.654 40.800 0.513 0.000 0.973 167 D HN 0.166 nan 8.370 nan 0.000 0.460 168 Y N 1.768 122.258 120.300 0.317 0.000 2.128 168 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 168 Y C 2.336 178.182 175.900 -0.090 0.000 1.154 168 Y CA 2.052 60.133 58.100 -0.031 0.000 1.149 168 Y CB -0.492 38.035 38.460 0.112 0.000 0.976 168 Y HN -0.107 nan 8.280 nan 0.000 0.505 169 T N -0.185 114.449 114.554 0.133 0.000 2.684 169 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 169 T C 1.450 176.070 174.700 -0.133 0.000 1.036 169 T CA 1.812 63.921 62.100 0.015 0.000 1.148 169 T CB -0.825 68.134 68.868 0.152 0.000 0.863 169 T HN 0.575 nan 8.240 nan 0.000 0.436 170 Y N 1.205 121.452 120.300 -0.089 0.000 2.181 170 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 170 Y C 2.030 177.824 175.900 -0.177 0.000 1.146 170 Y CA 0.810 58.861 58.100 -0.081 0.000 1.164 170 Y CB -0.643 37.835 38.460 0.030 0.000 0.982 170 Y HN 0.208 nan 8.280 nan 0.000 0.515 171 F N 0.847 120.469 119.950 -0.547 0.000 2.065 171 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 171 F C 2.344 177.547 175.800 -0.995 0.000 1.112 171 F CA 1.734 59.232 58.000 -0.835 0.000 1.212 171 F CB -1.274 36.937 39.000 -1.315 0.000 0.975 171 F HN 0.084 nan 8.300 nan 0.000 0.476 172 A N 0.331 122.328 122.820 -1.372 0.000 1.917 172 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 172 A C 2.380 178.920 177.584 -1.739 0.000 1.182 172 A CA 2.161 53.167 52.037 -1.718 0.000 0.633 172 A CB -1.020 17.151 19.000 -1.382 0.000 0.819 172 A HN 0.535 nan 8.150 nan 0.000 0.448 173 K N -0.363 119.427 120.400 -1.016 0.000 2.063 173 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 173 K C 1.766 177.943 176.600 -0.706 0.000 1.048 173 K CA 1.796 57.678 56.287 -0.675 0.000 0.928 173 K CB -0.327 31.988 32.500 -0.309 0.000 0.713 173 K HN 0.221 nan 8.250 nan 0.000 0.442 174 V N 0.875 120.310 119.914 -0.799 0.000 2.343 174 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 174 V C 2.517 178.250 176.094 -0.602 0.000 1.051 174 V CA 1.801 63.736 62.300 -0.609 0.000 1.036 174 V CB -0.489 31.026 31.823 -0.513 0.000 0.654 174 V HN 0.546 nan 8.190 nan 0.000 0.451 175 C N -0.353 118.494 119.300 -0.756 0.000 2.429 175 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 175 C C 2.517 177.255 174.990 -0.421 0.000 1.262 175 C CA 0.559 59.246 59.018 -0.552 0.000 1.733 175 C CB -1.258 26.052 27.740 -0.717 0.000 2.010 175 C HN 0.529 nan 8.230 nan 0.000 0.483 176 F N 1.146 120.640 119.950 -0.760 0.000 2.234 176 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 176 F C 2.179 177.749 175.800 -0.382 0.000 1.087 176 F CA 1.144 58.674 58.000 -0.784 0.000 1.340 176 F CB -1.149 36.917 39.000 -1.556 0.000 1.031 176 F HN 0.244 nan 8.300 nan 0.000 0.500 177 D N -0.493 119.794 120.400 -0.189 0.000 2.277 177 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 177 D C 1.482 177.726 176.300 -0.093 0.000 0.962 177 D CA 0.875 54.866 54.000 -0.016 0.000 0.865 177 D CB -0.208 40.554 40.800 -0.063 0.000 0.939 177 D HN 0.303 nan 8.370 nan 0.000 0.510 178 N N -1.471 117.038 118.700 -0.319 0.000 2.332 178 N HA 0.081 4.821 4.740 -0.000 0.000 0.190 178 N C 0.311 175.630 175.510 -0.320 0.000 1.117 178 N CA 0.129 52.901 53.050 -0.464 0.000 0.883 178 N CB 0.529 38.498 38.487 -0.863 0.000 1.089 178 N HN 0.008 nan 8.380 nan 0.000 0.480 179 F N -1.596 118.474 119.950 0.201 0.000 2.817 179 F HA 0.471 4.998 4.527 -0.000 0.000 0.333 179 F C 1.994 177.985 175.800 0.317 0.000 1.085 179 F CA -0.570 57.574 58.000 0.241 0.000 1.170 179 F CB -0.303 38.858 39.000 0.269 0.000 1.066 179 F HN -0.076 nan 8.300 nan 0.000 0.564 180 G N 0.806 109.913 108.800 0.512 0.000 2.484 180 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 180 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 180 G C 1.443 176.544 174.900 0.336 0.000 1.130 180 G CA 1.034 46.462 45.100 0.547 0.000 0.784 180 G HN 0.398 nan 8.290 nan 0.000 0.543 181 D N 1.050 121.597 120.400 0.244 0.000 2.149 181 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 181 D C 1.838 178.222 176.300 0.140 0.000 0.990 181 D CA 0.992 55.090 54.000 0.164 0.000 0.839 181 D CB -0.174 40.704 40.800 0.130 0.000 0.948 181 D HN 0.270 nan 8.370 nan 0.000 0.460 182 K N -0.061 120.432 120.400 0.154 0.000 2.365 182 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 182 K C 0.381 176.999 176.600 0.029 0.000 1.079 182 K CA -0.048 56.295 56.287 0.094 0.000 0.979 182 K CB 1.508 34.069 32.500 0.101 0.000 0.929 182 K HN 0.042 nan 8.250 nan 0.000 0.523 183 V N 3.321 123.243 119.914 0.014 0.000 2.432 183 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 183 V C 0.849 176.836 176.094 -0.178 0.000 1.046 183 V CA 0.046 62.196 62.300 -0.251 0.000 0.945 183 V CB 1.199 32.623 31.823 -0.665 0.000 0.992 183 V HN 0.165 nan 8.190 nan 0.000 0.471 184 K N 2.882 123.127 120.400 -0.257 0.000 2.358 184 K HA 0.294 4.614 4.320 -0.000 0.000 0.200 184 K C -0.110 176.315 176.600 -0.292 0.000 1.030 184 K CA -0.041 56.159 56.287 -0.145 0.000 1.097 184 K CB 0.456 32.895 32.500 -0.101 0.000 0.862 184 K HN 0.545 nan 8.250 nan 0.000 0.534 185 N N 0.379 118.707 118.700 -0.619 0.000 2.558 185 N HA 0.160 4.899 4.740 -0.000 0.000 0.285 185 N C -1.681 173.366 175.510 -0.772 0.000 1.112 185 N CA -0.309 52.294 53.050 -0.746 0.000 0.857 185 N CB 0.971 38.611 38.487 -1.411 0.000 1.376 185 N HN 0.011 nan 8.380 nan 0.000 0.526 186 W N 2.247 123.306 121.300 -0.403 0.000 2.666 186 W HA 0.607 5.266 4.660 -0.000 0.000 0.334 186 W C -0.205 176.137 176.519 -0.294 0.000 1.051 186 W CA -0.619 56.516 57.345 -0.349 0.000 1.224 186 W CB 1.535 30.767 29.460 -0.381 0.000 1.405 186 W HN 0.147 nan 8.180 nan 0.000 0.513 187 L N 2.755 123.972 121.223 -0.010 0.000 2.376 187 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 187 L C 1.289 178.141 176.870 -0.029 0.000 0.987 187 L CA -0.548 54.258 54.840 -0.057 0.000 0.828 187 L CB 2.088 44.062 42.059 -0.141 0.000 1.249 187 L HN 0.661 nan 8.230 nan 0.000 0.409 188 T N -0.464 114.095 114.554 0.009 0.000 2.777 188 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 188 T C 0.395 174.910 174.700 -0.309 0.000 1.040 188 T CA 1.096 63.187 62.100 -0.015 0.000 1.141 188 T CB -0.052 68.956 68.868 0.233 0.000 0.868 188 T HN 0.160 nan 8.240 nan 0.000 0.444 189 F N 0.698 120.647 119.950 -0.000 0.000 2.613 189 F HA 0.643 5.170 4.527 0.000 0.000 0.314 189 F C -0.382 175.311 175.800 -0.177 0.000 1.075 189 F CA -1.490 56.491 58.000 -0.032 0.000 0.945 189 F CB 2.066 40.993 39.000 -0.121 0.000 1.310 189 F HN -0.003 nan 8.300 nan 0.000 0.467 190 N N 0.394 119.073 118.700 -0.036 0.000 2.295 190 N HA 0.381 5.121 4.740 -0.000 0.000 0.293 190 N C -1.616 173.804 175.510 -0.151 0.000 1.040 190 N CA -0.342 52.563 53.050 -0.242 0.000 0.840 190 N CB 1.209 39.386 38.487 -0.517 0.000 1.468 190 N HN 0.582 nan 8.380 nan 0.000 0.478 191 D N 1.991 122.331 120.400 -0.101 0.000 2.716 191 D HA -0.127 4.513 4.640 -0.000 0.000 0.239 191 D C -1.719 174.573 176.300 -0.013 0.000 1.125 191 D CA 0.477 54.504 54.000 0.045 0.000 0.681 191 D CB 0.009 40.959 40.800 0.249 0.000 1.070 191 D HN 0.512 nan 8.370 nan 0.000 0.432 192 P HA -0.236 nan 4.420 nan 0.000 0.217 192 P C 1.501 178.349 177.300 -0.754 0.000 1.150 192 P CA 1.071 63.737 63.100 -0.724 0.000 0.832 192 P CB 0.210 30.971 31.700 -1.564 0.000 0.787 193 Q N -0.128 119.348 119.800 -0.540 0.000 2.119 193 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 193 Q C 1.947 177.865 176.000 -0.136 0.000 0.972 193 Q CA 1.816 57.491 55.803 -0.214 0.000 0.847 193 Q CB -0.892 27.914 28.738 0.113 0.000 0.903 193 Q HN 0.147 nan 8.270 nan 0.000 0.433 194 T N 0.940 115.418 114.554 -0.127 0.000 2.812 194 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 194 T C 1.411 175.877 174.700 -0.391 0.000 1.042 194 T CA 1.092 63.080 62.100 -0.187 0.000 1.140 194 T CB -0.442 68.406 68.868 -0.033 0.000 0.870 194 T HN 0.316 nan 8.240 nan 0.000 0.445 195 F N 2.744 122.292 119.950 -0.669 0.000 2.069 195 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 195 F C 2.649 178.173 175.800 -0.459 0.000 1.113 195 F CA 2.125 59.576 58.000 -0.914 0.000 1.214 195 F CB -1.050 37.415 39.000 -0.892 0.000 0.978 195 F HN 0.247 nan 8.300 nan 0.000 0.474 196 T N -2.652 111.694 114.554 -0.346 0.000 2.737 196 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 196 T C 2.148 176.754 174.700 -0.157 0.000 1.038 196 T CA 1.622 63.611 62.100 -0.184 0.000 1.144 196 T CB -1.009 67.862 68.868 0.005 0.000 0.866 196 T HN 0.261 nan 8.240 nan 0.000 0.434 197 S N 0.741 116.349 115.700 -0.154 0.000 2.406 197 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 197 S C 2.111 176.524 174.600 -0.312 0.000 1.020 197 S CA 0.814 58.927 58.200 -0.145 0.000 0.965 197 S CB -0.235 62.928 63.200 -0.061 0.000 0.798 197 S HN 0.417 nan 8.310 nan 0.000 0.488 198 V N 0.779 120.404 119.914 -0.482 0.000 2.825 198 V HA 0.067 4.187 4.120 -0.000 0.000 0.246 198 V C 2.024 177.711 176.094 -0.678 0.000 1.068 198 V CA 1.069 62.950 62.300 -0.697 0.000 1.088 198 V CB -0.228 30.898 31.823 -1.161 0.000 0.733 198 V HN 0.358 nan 8.190 nan 0.000 0.468 199 S N -0.809 114.456 115.700 -0.725 0.000 2.425 199 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 199 S C 1.357 175.371 174.600 -0.976 0.000 1.024 199 S CA 1.012 58.647 58.200 -0.942 0.000 0.951 199 S CB -0.131 62.202 63.200 -1.445 0.000 0.796 199 S HN 0.681 nan 8.310 nan 0.000 0.498 200 Y N 0.028 120.096 120.300 -0.386 0.000 2.563 200 Y HA 0.450 5.000 4.550 -0.000 0.000 0.250 200 Y C 1.754 177.516 175.900 -0.230 0.000 1.126 200 Y CA -0.389 57.546 58.100 -0.274 0.000 1.231 200 Y CB 0.083 38.389 38.460 -0.257 0.000 1.288 200 Y HN 0.238 nan 8.280 nan 0.000 0.537 201 G N -0.190 108.520 108.800 -0.150 0.000 2.710 201 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.215 201 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.215 201 G C 1.570 176.361 174.900 -0.183 0.000 1.345 201 G CA 0.804 45.808 45.100 -0.160 0.000 0.812 201 G HN 0.242 nan 8.290 nan 0.000 0.606 202 T N -1.499 112.909 114.554 -0.244 0.000 3.023 202 T HA 0.291 4.641 4.350 -0.000 0.000 0.266 202 T C 1.986 176.541 174.700 -0.240 0.000 1.093 202 T CA 1.216 63.169 62.100 -0.244 0.000 1.129 202 T CB -0.258 68.428 68.868 -0.302 0.000 0.899 202 T HN 1.542 nan 8.240 nan 0.000 0.491 203 G N 1.238 109.870 108.800 -0.280 0.000 2.258 203 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.274 203 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.274 203 G C 0.918 175.682 174.900 -0.227 0.000 1.021 203 G CA 0.796 45.739 45.100 -0.261 0.000 0.798 203 G HN 1.374 nan 8.290 nan 0.000 0.507 204 V N -4.110 115.618 119.914 -0.311 0.000 3.041 204 V HA 0.470 4.590 4.120 -0.000 0.000 0.260 204 V C 1.158 177.319 176.094 0.111 0.000 1.105 204 V CA 0.629 62.812 62.300 -0.195 0.000 1.125 204 V CB -0.498 31.057 31.823 -0.446 0.000 0.730 204 V HN 0.208 nan 8.190 nan 0.000 0.479 205 F N 1.226 120.959 119.950 -0.361 0.000 2.483 205 F HA 0.851 5.378 4.527 0.000 0.000 0.329 205 F C 0.858 175.903 175.800 -1.260 0.000 1.064 205 F CA -1.733 55.941 58.000 -0.543 0.000 0.986 205 F CB 1.127 39.932 39.000 -0.326 0.000 1.218 205 F HN 0.132 nan 8.300 nan 0.000 0.484 206 A N 3.428 125.092 122.820 -1.928 0.000 2.531 206 A HA 0.274 4.594 4.320 -0.000 0.000 0.236 206 A C -1.708 175.256 177.584 -1.033 0.000 1.062 206 A CA -0.722 50.156 52.037 -1.932 0.000 0.760 206 A CB -0.554 17.140 19.000 -2.176 0.000 0.995 206 A HN 0.521 nan 8.150 nan 0.000 0.501 207 P HA 0.124 nan 4.420 nan 0.000 0.253 207 P C 0.667 177.823 177.300 -0.240 0.000 1.260 207 P CA 0.973 63.841 63.100 -0.387 0.000 0.800 207 P CB -0.015 31.627 31.700 -0.097 0.000 1.162 208 G N 0.630 109.151 108.800 -0.466 0.000 2.303 208 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 208 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 208 G C -0.273 174.645 174.900 0.029 0.000 1.106 208 G CA -0.580 44.443 45.100 -0.129 0.000 0.900 208 G HN 0.357 nan 8.290 nan 0.000 0.495 209 R N -0.718 119.728 120.500 -0.090 0.000 2.532 209 R HA 0.827 5.167 4.340 -0.000 0.000 0.295 209 R C 0.568 176.856 176.300 -0.021 0.000 0.968 209 R CA 0.016 56.131 56.100 0.025 0.000 0.916 209 R CB 1.618 31.974 30.300 0.093 0.000 1.124 209 R HN 0.884 nan 8.270 nan 0.000 0.463 210 c N -1.475 117.125 118.600 0.001 0.000 3.320 210 c HA 0.530 5.100 4.570 -0.000 0.000 0.335 210 c C -0.040 174.036 174.090 -0.023 0.000 1.430 210 c CA -1.153 55.155 56.329 -0.035 0.000 1.271 210 c CB 1.329 43.800 42.510 -0.065 0.000 1.609 210 c HN 0.753 nan 8.230 nan 0.000 0.457 211 S N 2.342 118.017 115.700 -0.042 0.000 2.573 211 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 211 S C -2.475 172.107 174.600 -0.030 0.000 1.346 211 S CA 0.113 58.290 58.200 -0.039 0.000 1.034 211 S CB -0.134 63.033 63.200 -0.054 0.000 0.879 211 S HN 0.745 nan 8.310 nan 0.000 0.528 212 P HA 0.170 nan 4.420 nan 0.000 0.262 212 P C 1.004 178.286 177.300 -0.030 0.000 1.182 212 P CA 1.051 64.138 63.100 -0.021 0.000 0.761 212 P CB 0.164 31.853 31.700 -0.018 0.000 0.795 213 G N 1.974 110.756 108.800 -0.029 0.000 2.349 213 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.213 213 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.213 213 G C -0.011 174.866 174.900 -0.038 0.000 1.044 213 G CA -0.410 44.670 45.100 -0.034 0.000 0.633 213 G HN 0.453 nan 8.290 nan 0.000 0.506 214 L N 1.223 122.419 121.223 -0.044 0.000 2.466 214 L HA 0.492 4.832 4.340 -0.000 0.000 0.257 214 L C 0.224 177.067 176.870 -0.046 0.000 1.189 214 L CA -0.410 54.399 54.840 -0.052 0.000 0.813 214 L CB 0.544 42.563 42.059 -0.067 0.000 1.118 214 L HN 0.181 nan 8.230 nan 0.000 0.471 215 D N 1.162 121.532 120.400 -0.051 0.000 2.422 215 D HA 0.353 4.993 4.640 -0.000 0.000 0.227 215 D C -0.666 175.609 176.300 -0.042 0.000 1.190 215 D CA -0.207 53.768 54.000 -0.041 0.000 0.905 215 D CB 0.276 41.053 40.800 -0.039 0.000 1.034 215 D HN 0.621 nan 8.370 nan 0.000 0.507 216 c N 1.168 119.752 118.600 -0.026 0.000 3.314 216 c HA 0.849 5.419 4.570 -0.000 0.000 0.344 216 c C 1.712 175.798 174.090 -0.008 0.000 1.461 216 c CA -0.098 56.230 56.329 -0.002 0.000 1.249 216 c CB 1.007 43.507 42.510 -0.015 0.000 1.632 216 c HN 0.405 nan 8.230 nan 0.000 0.452 217 A N -0.180 122.654 122.820 0.022 0.000 1.877 217 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 217 A C 0.606 177.967 177.584 -0.371 0.000 1.186 217 A CA 1.402 53.346 52.037 -0.156 0.000 0.620 217 A CB -0.681 18.250 19.000 -0.114 0.000 0.822 217 A HN 0.962 nan 8.150 nan 0.000 0.443 218 Y N -0.254 120.057 120.300 0.018 0.000 2.919 218 Y HA 0.325 4.875 4.550 -0.000 0.000 0.341 218 Y C -2.237 173.656 175.900 -0.011 0.000 1.045 218 Y CA -2.281 55.819 58.100 0.000 0.000 1.218 218 Y CB 1.204 39.665 38.460 0.001 0.000 1.137 218 Y HN 0.228 nan 8.280 nan 0.000 0.577 219 P HA 0.047 nan 4.420 nan 0.000 0.220 219 P C 0.439 177.762 177.300 0.039 0.000 1.778 219 P CA 0.100 63.221 63.100 0.035 0.000 0.912 219 P CB -0.329 31.370 31.700 -0.001 0.000 1.861 220 T N -4.169 110.425 114.554 0.067 0.000 3.200 220 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 220 T C 0.880 175.594 174.700 0.023 0.000 1.009 220 T CA -0.292 61.834 62.100 0.042 0.000 0.907 220 T CB 0.343 69.246 68.868 0.058 0.000 1.120 220 T HN 0.084 nan 8.240 nan 0.000 0.534 221 G N 1.220 110.033 108.800 0.022 0.000 2.945 221 G HA2 0.556 4.516 3.960 -0.000 0.000 0.156 221 G HA3 0.556 4.516 3.960 -0.000 0.000 0.156 221 G C -0.829 174.062 174.900 -0.015 0.000 1.375 221 G CA -0.702 44.400 45.100 0.004 0.000 1.039 221 G HN 0.392 nan 8.290 nan 0.000 0.586 222 N N -1.275 117.410 118.700 -0.026 0.000 2.655 222 N HA 0.150 4.890 4.740 -0.000 0.000 0.277 222 N C 0.306 175.784 175.510 -0.054 0.000 1.177 222 N CA -0.387 52.639 53.050 -0.040 0.000 0.882 222 N CB 1.566 40.028 38.487 -0.041 0.000 1.481 222 N HN 0.103 nan 8.380 nan 0.000 0.547 223 S N 2.108 117.768 115.700 -0.066 0.000 2.515 223 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 223 S C 1.409 175.936 174.600 -0.122 0.000 0.987 223 S CA 0.313 58.456 58.200 -0.095 0.000 0.936 223 S CB 0.207 63.345 63.200 -0.103 0.000 0.766 223 S HN 0.472 nan 8.310 nan 0.000 0.528 224 L N 0.260 121.433 121.223 -0.083 0.000 2.567 224 L HA 0.286 4.626 4.340 -0.000 0.000 0.225 224 L C 1.448 178.341 176.870 0.039 0.000 1.119 224 L CA 0.678 55.492 54.840 -0.043 0.000 0.871 224 L CB -0.117 41.921 42.059 -0.035 0.000 1.036 224 L HN 0.156 nan 8.230 nan 0.000 0.459 225 V N -2.209 117.701 119.914 -0.007 0.000 3.054 225 V HA 0.054 4.174 4.120 -0.000 0.000 0.227 225 V C 1.980 178.059 176.094 -0.024 0.000 1.252 225 V CA 0.141 62.460 62.300 0.032 0.000 1.279 225 V CB 0.061 31.874 31.823 -0.017 0.000 1.118 225 V HN 0.168 nan 8.190 nan 0.000 0.504 226 E N 0.976 121.126 120.200 -0.085 0.000 2.097 226 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 226 E C -0.567 175.923 176.600 -0.183 0.000 1.000 226 E CA 2.016 58.321 56.400 -0.158 0.000 0.804 226 E CB -1.166 28.441 29.700 -0.155 0.000 0.740 226 E HN 0.521 nan 8.360 nan 0.000 0.454 227 P HA -0.172 nan 4.420 nan 0.000 0.215 227 P C 0.858 178.207 177.300 0.081 0.000 1.153 227 P CA 1.294 64.358 63.100 -0.060 0.000 0.853 227 P CB -0.117 31.485 31.700 -0.164 0.000 0.788 228 Y N -0.753 119.602 120.300 0.091 0.000 2.263 228 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 228 Y C 2.512 178.395 175.900 -0.029 0.000 1.130 228 Y CA 1.253 59.385 58.100 0.052 0.000 1.179 228 Y CB -1.818 36.513 38.460 -0.215 0.000 0.998 228 Y HN -0.070 nan 8.280 nan 0.000 0.532 229 T N 0.055 114.608 114.554 -0.001 0.000 2.708 229 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 229 T C 2.277 176.899 174.700 -0.130 0.000 1.037 229 T CA 1.572 63.551 62.100 -0.202 0.000 1.146 229 T CB -0.682 68.068 68.868 -0.197 0.000 0.865 229 T HN 0.423 nan 8.240 nan 0.000 0.435 230 A N 1.393 124.176 122.820 -0.061 0.000 1.902 230 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 230 A C 2.650 180.371 177.584 0.227 0.000 1.181 230 A CA 1.910 53.985 52.037 0.062 0.000 0.623 230 A CB -1.421 17.504 19.000 -0.126 0.000 0.818 230 A HN 0.516 nan 8.150 nan 0.000 0.443 231 G N -0.321 108.657 108.800 0.296 0.000 2.440 231 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 231 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 231 G C 1.452 176.663 174.900 0.518 0.000 1.154 231 G CA 1.407 46.785 45.100 0.462 0.000 0.767 231 G HN 0.975 nan 8.290 nan 0.000 0.552 232 H N -0.963 118.331 119.070 0.372 0.000 2.470 232 H HA 0.162 4.718 4.556 -0.000 0.000 0.289 232 H C 2.226 177.738 175.328 0.306 0.000 1.033 232 H CA 0.559 56.820 56.048 0.355 0.000 1.331 232 H CB -0.062 29.796 29.762 0.160 0.000 1.414 232 H HN 0.148 nan 8.280 nan 0.000 0.545 233 N N 1.289 120.611 118.700 1.037 0.000 2.188 233 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 233 N C 2.035 177.797 175.510 0.420 0.000 1.018 233 N CA 1.103 54.557 53.050 0.673 0.000 0.858 233 N CB -0.055 38.816 38.487 0.640 0.000 0.989 233 N HN 0.447 nan 8.380 nan 0.000 0.426 234 I N 0.955 121.645 120.570 0.199 0.000 2.163 234 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 234 I C 2.021 177.949 176.117 -0.316 0.000 1.085 234 I CA 0.977 62.013 61.300 -0.441 0.000 1.347 234 I CB -0.157 37.395 38.000 -0.747 0.000 1.044 234 I HN 0.072 nan 8.210 nan 0.000 0.408 235 L N -0.106 121.147 121.223 0.050 0.000 2.056 235 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 235 L C 2.464 179.214 176.870 -0.200 0.000 1.078 235 L CA 1.159 56.049 54.840 0.083 0.000 0.749 235 L CB -0.433 41.805 42.059 0.298 0.000 0.901 235 L HN 0.247 nan 8.230 nan 0.000 0.433 236 L N -0.571 120.647 121.223 -0.008 0.000 2.083 236 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 236 L C 2.850 179.682 176.870 -0.062 0.000 1.083 236 L CA 1.103 55.913 54.840 -0.050 0.000 0.752 236 L CB -0.741 41.323 42.059 0.009 0.000 0.899 236 L HN 0.256 nan 8.230 nan 0.000 0.433 237 A N 0.332 123.162 122.820 0.017 0.000 1.898 237 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 237 A C 2.125 179.771 177.584 0.103 0.000 1.181 237 A CA 1.860 53.954 52.037 0.095 0.000 0.620 237 A CB -0.845 18.215 19.000 0.100 0.000 0.819 237 A HN 0.664 nan 8.150 nan 0.000 0.442 238 H N -0.470 118.712 119.070 0.187 0.000 2.387 238 H HA 0.196 4.752 4.556 -0.000 0.000 0.299 238 H C 1.833 177.280 175.328 0.199 0.000 1.090 238 H CA 1.614 57.829 56.048 0.278 0.000 1.332 238 H CB -0.828 29.083 29.762 0.248 0.000 1.386 238 H HN 0.318 nan 8.280 nan 0.000 0.516 239 A N 1.268 123.645 122.820 -0.740 0.000 1.930 239 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 239 A C 2.288 179.902 177.584 0.050 0.000 1.175 239 A CA 1.509 53.407 52.037 -0.231 0.000 0.627 239 A CB -0.291 18.501 19.000 -0.347 0.000 0.815 239 A HN 0.483 nan 8.150 nan 0.000 0.443 240 E N -0.119 120.115 120.200 0.058 0.000 2.107 240 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 240 E C 2.330 179.044 176.600 0.190 0.000 0.982 240 E CA 1.133 57.608 56.400 0.124 0.000 0.809 240 E CB -0.439 29.342 29.700 0.134 0.000 0.756 240 E HN 0.572 nan 8.360 nan 0.000 0.459 241 A N 0.917 123.891 122.820 0.257 0.000 1.897 241 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 241 A C 2.559 180.330 177.584 0.312 0.000 1.181 241 A CA 1.098 53.310 52.037 0.291 0.000 0.620 241 A CB -0.516 18.691 19.000 0.345 0.000 0.821 241 A HN 0.118 nan 8.150 nan 0.000 0.443 242 V N 0.504 120.584 119.914 0.276 0.000 2.427 242 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 242 V C 2.274 178.481 176.094 0.187 0.000 1.051 242 V CA 2.370 64.802 62.300 0.220 0.000 1.048 242 V CB -0.768 31.192 31.823 0.228 0.000 0.666 242 V HN 0.728 nan 8.190 nan 0.000 0.456 243 D N -0.014 120.484 120.400 0.163 0.000 2.097 243 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 243 D C 2.011 178.376 176.300 0.109 0.000 0.989 243 D CA 1.448 55.512 54.000 0.107 0.000 0.827 243 D CB -0.135 40.718 40.800 0.089 0.000 0.966 243 D HN 0.257 nan 8.370 nan 0.000 0.456 244 L N -0.327 121.005 121.223 0.182 0.000 1.990 244 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 244 L C 2.130 179.171 176.870 0.285 0.000 1.072 244 L CA 1.822 56.818 54.840 0.260 0.000 0.755 244 L CB -1.210 41.053 42.059 0.340 0.000 0.889 244 L HN 0.223 nan 8.230 nan 0.000 0.432 245 Y N 0.545 120.887 120.300 0.070 0.000 2.165 245 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 245 Y C 2.363 178.218 175.900 -0.075 0.000 1.155 245 Y CA 2.402 60.390 58.100 -0.186 0.000 1.164 245 Y CB -0.480 37.635 38.460 -0.574 0.000 0.978 245 Y HN 0.446 nan 8.280 nan 0.000 0.513 246 N N -0.673 118.032 118.700 0.008 0.000 2.270 246 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 246 N C 1.659 177.064 175.510 -0.176 0.000 1.016 246 N CA 0.881 53.887 53.050 -0.073 0.000 0.870 246 N CB -0.052 38.431 38.487 -0.007 0.000 0.979 246 N HN 0.330 nan 8.380 nan 0.000 0.431 247 K N -0.268 120.001 120.400 -0.219 0.000 2.031 247 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 247 K C 1.132 177.380 176.600 -0.586 0.000 1.049 247 K CA 0.953 56.983 56.287 -0.428 0.000 0.939 247 K CB 0.129 32.291 32.500 -0.563 0.000 0.717 247 K HN 0.356 nan 8.250 nan 0.000 0.438 248 H N -2.536 116.370 119.070 -0.275 0.000 2.927 248 H HA 0.108 4.664 4.556 -0.000 0.000 0.255 248 H C 0.876 175.796 175.328 -0.681 0.000 0.974 248 H CA 0.606 56.344 56.048 -0.517 0.000 1.199 248 H CB 0.563 29.879 29.762 -0.744 0.000 1.447 248 H HN 0.168 nan 8.280 nan 0.000 0.467 249 Y N 0.743 120.805 120.300 -0.398 0.000 2.467 249 Y HA 0.178 4.728 4.550 -0.000 0.000 0.259 249 Y C 1.022 176.392 175.900 -0.883 0.000 1.084 249 Y CA -0.367 57.350 58.100 -0.638 0.000 1.275 249 Y CB 0.786 38.698 38.460 -0.914 0.000 1.208 249 Y HN -0.186 nan 8.280 nan 0.000 0.511 250 K N 2.318 122.244 120.400 -0.791 0.000 2.412 250 K HA 0.192 4.512 4.320 -0.000 0.000 0.281 250 K C -0.342 176.140 176.600 -0.197 0.000 1.027 250 K CA 0.205 56.199 56.287 -0.488 0.000 0.989 250 K CB 0.431 32.786 32.500 -0.242 0.000 0.935 250 K HN 0.108 nan 8.250 nan 0.000 0.475 251 R N 2.824 123.280 120.500 -0.073 0.000 2.902 251 R HA 0.230 4.570 4.340 -0.000 0.000 0.258 251 R C 0.290 176.596 176.300 0.010 0.000 1.071 251 R CA -0.966 55.119 56.100 -0.026 0.000 1.024 251 R CB 0.849 31.150 30.300 0.001 0.000 1.184 251 R HN 0.690 nan 8.270 nan 0.000 0.492 252 D N 1.240 121.646 120.400 0.009 0.000 2.182 252 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 252 D C 0.813 177.135 176.300 0.036 0.000 0.986 252 D CA 1.640 55.652 54.000 0.020 0.000 0.847 252 D CB 0.094 40.903 40.800 0.016 0.000 0.942 252 D HN 0.557 nan 8.370 nan 0.000 0.467 253 D N 0.115 120.539 120.400 0.040 0.000 2.395 253 D HA -0.047 4.593 4.640 -0.000 0.000 0.213 253 D C 0.484 176.815 176.300 0.051 0.000 1.110 253 D CA -0.019 54.008 54.000 0.045 0.000 0.835 253 D CB -0.061 40.763 40.800 0.039 0.000 0.965 253 D HN 0.072 nan 8.370 nan 0.000 0.505 254 T N -2.140 112.460 114.554 0.078 0.000 2.940 254 T HA 0.764 5.114 4.350 -0.000 0.000 0.288 254 T C -0.142 174.643 174.700 0.141 0.000 1.033 254 T CA -0.898 61.271 62.100 0.115 0.000 1.033 254 T CB 2.531 71.534 68.868 0.226 0.000 1.079 254 T HN -0.007 nan 8.240 nan 0.000 0.496 255 R N 0.581 121.140 120.500 0.098 0.000 2.698 255 R HA 0.740 5.080 4.340 -0.000 0.000 0.275 255 R C -1.400 174.878 176.300 -0.037 0.000 1.001 255 R CA -0.853 55.281 56.100 0.056 0.000 0.896 255 R CB 2.445 32.764 30.300 0.030 0.000 1.218 255 R HN 0.788 nan 8.270 nan 0.000 0.462 256 I N 0.437 120.974 120.570 -0.056 0.000 2.769 256 I HA 0.794 4.964 4.170 -0.000 0.000 0.298 256 I C -0.694 175.419 176.117 -0.006 0.000 1.128 256 I CA -0.246 60.973 61.300 -0.135 0.000 1.031 256 I CB 2.296 40.033 38.000 -0.439 0.000 1.235 256 I HN 0.787 nan 8.210 nan 0.000 0.423 257 G N 5.832 114.627 108.800 -0.008 0.000 2.578 257 G HA2 0.562 4.522 3.960 -0.000 0.000 0.302 257 G HA3 0.562 4.522 3.960 -0.000 0.000 0.302 257 G C -1.885 172.975 174.900 -0.066 0.000 1.243 257 G CA -0.375 44.734 45.100 0.014 0.000 0.843 257 G HN 0.918 nan 8.290 nan 0.000 0.486 258 L N -3.226 117.887 121.223 -0.183 0.000 2.491 258 L HA 0.994 5.334 4.340 -0.000 0.000 0.254 258 L C -0.782 175.772 176.870 -0.527 0.000 1.048 258 L CA -1.298 53.370 54.840 -0.288 0.000 0.855 258 L CB 1.897 43.800 42.059 -0.260 0.000 1.466 258 L HN 1.271 nan 8.230 nan 0.000 0.409 259 A N 1.067 123.580 122.820 -0.511 0.000 2.319 259 A HA 0.813 5.133 4.320 -0.000 0.000 0.310 259 A C -1.349 175.951 177.584 -0.474 0.000 1.152 259 A CA -0.331 51.435 52.037 -0.452 0.000 0.783 259 A CB 0.571 19.431 19.000 -0.233 0.000 1.184 259 A HN 0.552 nan 8.150 nan 0.000 0.474 260 F N 2.434 122.383 119.950 -0.002 0.000 2.420 260 F HA 0.315 4.842 4.527 0.000 0.000 0.342 260 F C 0.626 176.470 175.800 0.073 0.000 1.113 260 F CA -0.702 57.305 58.000 0.012 0.000 1.059 260 F CB 1.514 40.548 39.000 0.056 0.000 1.128 260 F HN 0.651 nan 8.300 nan 0.000 0.475 261 D N 2.063 122.605 120.400 0.237 0.000 2.304 261 D HA 0.319 4.959 4.640 -0.000 0.000 0.250 261 D C -0.811 175.667 176.300 0.297 0.000 1.107 261 D CA -0.220 53.929 54.000 0.249 0.000 0.885 261 D CB 2.366 43.275 40.800 0.181 0.000 1.192 261 D HN 0.452 nan 8.370 nan 0.000 0.436 262 V N 2.517 122.637 119.914 0.343 0.000 2.777 262 V HA 0.349 4.468 4.120 -0.000 0.000 0.306 262 V C -1.280 175.036 176.094 0.370 0.000 1.112 262 V CA -0.865 61.652 62.300 0.362 0.000 0.917 262 V CB 1.974 34.062 31.823 0.441 0.000 1.018 262 V HN 0.666 nan 8.190 nan 0.000 0.426 263 M N 5.445 125.194 119.600 0.248 0.000 2.157 263 M HA 0.573 5.053 4.480 -0.000 0.000 0.354 263 M C 0.833 177.191 176.300 0.097 0.000 1.170 263 M CA 0.022 55.433 55.300 0.185 0.000 1.060 263 M CB 1.241 33.906 32.600 0.109 0.000 1.615 263 M HN 0.932 nan 8.290 nan 0.000 0.460 264 G N 4.056 113.026 108.800 0.282 0.000 2.559 264 G HA2 0.245 4.205 3.960 -0.000 0.000 0.235 264 G HA3 0.245 4.205 3.960 -0.000 0.000 0.235 264 G C -0.509 174.180 174.900 -0.351 0.000 1.266 264 G CA -0.534 44.600 45.100 0.056 0.000 0.847 264 G HN 0.612 nan 8.290 nan 0.000 0.583 265 R N 0.328 120.355 120.500 -0.789 0.000 2.561 265 R HA 0.541 4.881 4.340 -0.000 0.000 0.297 265 R C -1.158 175.083 176.300 -0.098 0.000 0.969 265 R CA -0.722 55.037 56.100 -0.568 0.000 0.879 265 R CB 1.915 31.606 30.300 -1.015 0.000 1.178 265 R HN 0.305 nan 8.270 nan 0.000 0.445 266 V N 3.529 123.432 119.914 -0.018 0.000 2.789 266 V HA 0.407 4.527 4.120 -0.000 0.000 0.311 266 V C -2.336 173.906 176.094 0.247 0.000 1.073 266 V CA -2.389 60.001 62.300 0.150 0.000 0.921 266 V CB 2.552 34.407 31.823 0.054 0.000 1.009 266 V HN 0.552 nan 8.190 nan 0.000 0.426 267 P HA 0.065 nan 4.420 nan 0.000 0.267 267 P C 0.021 177.494 177.300 0.288 0.000 1.205 267 P CA 0.213 63.460 63.100 0.245 0.000 0.765 267 P CB 0.376 32.188 31.700 0.188 0.000 0.828 268 Y N 4.373 124.740 120.300 0.111 0.000 2.114 268 Y HA -0.060 4.490 4.550 -0.000 0.000 0.284 268 Y C 1.331 177.135 175.900 -0.160 0.000 1.143 268 Y CA 2.361 60.422 58.100 -0.064 0.000 1.135 268 Y CB -0.408 38.015 38.460 -0.062 0.000 0.980 268 Y HN 0.449 nan 8.280 nan 0.000 0.499 269 G N -2.178 106.626 108.800 0.006 0.000 3.251 269 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 269 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 269 G C 0.322 175.215 174.900 -0.011 0.000 1.320 269 G CA 0.045 45.094 45.100 -0.084 0.000 0.982 269 G HN 0.166 nan 8.290 nan 0.000 0.575 270 T N -2.467 112.080 114.554 -0.011 0.000 3.067 270 T HA 0.174 4.524 4.350 -0.000 0.000 0.257 270 T C 1.471 176.195 174.700 0.041 0.000 1.105 270 T CA 0.859 62.972 62.100 0.021 0.000 1.104 270 T CB -0.057 68.819 68.868 0.014 0.000 0.925 270 T HN 0.549 nan 8.240 nan 0.000 0.498 271 S N 1.316 117.019 115.700 0.004 0.000 2.563 271 S HA 0.170 4.640 4.470 -0.000 0.000 0.284 271 S C 1.046 175.630 174.600 -0.026 0.000 1.331 271 S CA -0.644 57.522 58.200 -0.058 0.000 1.047 271 S CB -0.136 62.957 63.200 -0.179 0.000 0.859 271 S HN 0.474 nan 8.310 nan 0.000 0.514 272 F N 3.897 123.872 119.950 0.042 0.000 2.333 272 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 272 F C 1.404 177.234 175.800 0.050 0.000 1.083 272 F CA 0.831 58.858 58.000 0.045 0.000 1.395 272 F CB -0.613 38.408 39.000 0.034 0.000 1.056 272 F HN 0.484 nan 8.300 nan 0.000 0.529 273 L N 0.620 121.527 121.223 -0.526 0.000 2.083 273 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 273 L C 1.950 178.787 176.870 -0.056 0.000 1.083 273 L CA 1.432 56.100 54.840 -0.287 0.000 0.752 273 L CB -0.799 41.025 42.059 -0.392 0.000 0.899 273 L HN 0.100 nan 8.230 nan 0.000 0.433 274 D N -0.427 119.957 120.400 -0.026 0.000 2.277 274 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 274 D C 2.076 178.443 176.300 0.112 0.000 0.962 274 D CA 0.722 54.756 54.000 0.056 0.000 0.865 274 D CB 0.096 40.951 40.800 0.092 0.000 0.939 274 D HN 0.097 nan 8.370 nan 0.000 0.510 275 K N 1.020 121.498 120.400 0.131 0.000 2.057 275 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 275 K C 1.936 178.640 176.600 0.173 0.000 1.050 275 K CA 1.124 57.512 56.287 0.169 0.000 0.935 275 K CB -0.039 32.570 32.500 0.181 0.000 0.715 275 K HN 0.042 nan 8.250 nan 0.000 0.439 276 Q N -0.518 119.379 119.800 0.163 0.000 2.084 276 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 276 Q C 2.083 178.163 176.000 0.134 0.000 0.978 276 Q CA 1.645 57.539 55.803 0.152 0.000 0.844 276 Q CB -0.241 28.590 28.738 0.155 0.000 0.898 276 Q HN 0.448 nan 8.270 nan 0.000 0.426 277 A N 1.088 123.972 122.820 0.107 0.000 1.930 277 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 277 A C 1.965 179.613 177.584 0.106 0.000 1.175 277 A CA 1.480 53.571 52.037 0.090 0.000 0.627 277 A CB -0.506 18.524 19.000 0.052 0.000 0.815 277 A HN 0.423 nan 8.150 nan 0.000 0.443 278 E N -0.233 120.047 120.200 0.134 0.000 2.058 278 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 278 E C 1.761 178.514 176.600 0.254 0.000 0.997 278 E CA 1.403 57.892 56.400 0.148 0.000 0.801 278 E CB -0.128 29.705 29.700 0.221 0.000 0.746 278 E HN 0.555 nan 8.360 nan 0.000 0.450 279 E N 0.566 120.946 120.200 0.300 0.000 2.077 279 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 279 E C 2.215 178.987 176.600 0.288 0.000 0.989 279 E CA 0.781 57.388 56.400 0.345 0.000 0.800 279 E CB -0.292 29.549 29.700 0.235 0.000 0.746 279 E HN 0.301 nan 8.360 nan 0.000 0.452 280 R N 0.491 121.114 120.500 0.205 0.000 2.127 280 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 280 R C 2.464 178.863 176.300 0.165 0.000 1.134 280 R CA 1.328 57.532 56.100 0.174 0.000 0.975 280 R CB -0.136 30.250 30.300 0.142 0.000 0.865 280 R HN 0.037 nan 8.270 nan 0.000 0.447 281 S N -0.247 115.532 115.700 0.132 0.000 2.377 281 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 281 S C 1.469 176.134 174.600 0.107 0.000 1.030 281 S CA 0.756 58.993 58.200 0.063 0.000 0.970 281 S CB -0.247 62.926 63.200 -0.046 0.000 0.830 281 S HN 0.414 nan 8.310 nan 0.000 0.473 282 W N 2.391 123.780 121.300 0.149 0.000 2.335 282 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 282 W C 2.130 178.749 176.519 0.167 0.000 1.213 282 W CA 0.792 58.235 57.345 0.163 0.000 1.274 282 W CB -0.416 29.144 29.460 0.167 0.000 1.148 282 W HN 0.221 nan 8.180 nan 0.000 0.498 283 D N -0.007 120.632 120.400 0.399 0.000 2.104 283 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 283 D C 2.001 178.457 176.300 0.260 0.000 0.994 283 D CA 1.427 55.607 54.000 0.301 0.000 0.830 283 D CB -0.587 40.359 40.800 0.243 0.000 0.959 283 D HN 0.163 nan 8.370 nan 0.000 0.452 284 I N 0.078 120.776 120.570 0.214 0.000 2.761 284 I HA -0.143 4.027 4.170 -0.000 0.000 0.261 284 I C 1.833 178.156 176.117 0.344 0.000 1.198 284 I CA 0.699 62.109 61.300 0.184 0.000 1.482 284 I CB 0.136 38.182 38.000 0.078 0.000 1.100 284 I HN -0.023 nan 8.210 nan 0.000 0.445 285 N N -0.200 118.690 118.700 0.317 0.000 2.414 285 N HA -0.107 4.633 4.740 -0.000 0.000 0.189 285 N C 1.838 177.562 175.510 0.356 0.000 1.039 285 N CA 0.488 53.739 53.050 0.335 0.000 0.889 285 N CB 0.169 38.788 38.487 0.221 0.000 1.085 285 N HN 0.179 nan 8.380 nan 0.000 0.442 286 L N 0.768 122.181 121.223 0.315 0.000 2.130 286 L HA 0.354 4.694 4.340 -0.000 0.000 0.200 286 L C 2.200 179.096 176.870 0.044 0.000 1.075 286 L CA 1.642 56.585 54.840 0.172 0.000 0.768 286 L CB -0.985 41.218 42.059 0.240 0.000 0.933 286 L HN 0.206 nan 8.230 nan 0.000 0.451 287 G N -0.910 107.987 108.800 0.163 0.000 2.450 287 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 287 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 287 G C 1.347 176.379 174.900 0.220 0.000 1.130 287 G CA 0.719 45.904 45.100 0.141 0.000 0.760 287 G HN 0.572 nan 8.290 nan 0.000 0.557 288 W N 1.348 122.686 121.300 0.063 0.000 2.302 288 W HA -0.079 4.581 4.660 0.000 0.000 0.320 288 W C 1.794 178.238 176.519 -0.125 0.000 1.241 288 W CA 1.291 58.629 57.345 -0.012 0.000 1.264 288 W CB -0.836 28.576 29.460 -0.079 0.000 1.154 288 W HN 0.227 nan 8.180 nan 0.000 0.483 289 F N -1.033 119.046 119.950 0.214 0.000 2.656 289 F HA 0.046 4.573 4.527 -0.000 0.000 0.291 289 F C 1.988 177.796 175.800 0.013 0.000 1.122 289 F CA 0.549 58.620 58.000 0.118 0.000 1.427 289 F CB -1.059 38.013 39.000 0.119 0.000 1.125 289 F HN -0.170 nan 8.300 nan 0.000 0.583 290 L N 0.466 121.538 121.223 -0.252 0.000 2.068 290 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 290 L C 2.191 178.918 176.870 -0.239 0.000 1.076 290 L CA 1.903 56.411 54.840 -0.554 0.000 0.753 290 L CB -0.771 40.681 42.059 -1.012 0.000 0.910 290 L HN 0.113 nan 8.230 nan 0.000 0.439 291 E N -0.549 119.581 120.200 -0.117 0.000 2.077 291 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 291 E C -0.538 176.095 176.600 0.055 0.000 0.989 291 E CA 1.386 57.817 56.400 0.051 0.000 0.800 291 E CB -0.734 29.081 29.700 0.193 0.000 0.746 291 E HN 0.377 nan 8.360 nan 0.000 0.452 292 P HA -0.208 nan 4.420 nan 0.000 0.215 292 P C 1.547 178.836 177.300 -0.018 0.000 1.157 292 P CA 2.066 65.100 63.100 -0.111 0.000 0.874 292 P CB -0.124 31.468 31.700 -0.181 0.000 0.790 293 V N -3.892 116.073 119.914 0.085 0.000 2.809 293 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 293 V C 1.911 178.171 176.094 0.276 0.000 1.080 293 V CA 1.463 63.861 62.300 0.163 0.000 1.102 293 V CB -1.371 30.515 31.823 0.105 0.000 0.705 293 V HN -0.066 nan 8.190 nan 0.000 0.475 294 V N 1.806 121.842 119.914 0.204 0.000 2.331 294 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 294 V C 2.674 178.887 176.094 0.198 0.000 1.034 294 V CA 2.342 64.818 62.300 0.292 0.000 1.027 294 V CB -0.529 31.448 31.823 0.258 0.000 0.667 294 V HN 0.770 nan 8.190 nan 0.000 0.457 295 R N -0.145 120.435 120.500 0.135 0.000 2.509 295 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 295 R C 1.280 177.601 176.300 0.034 0.000 0.951 295 R CA 0.812 56.969 56.100 0.094 0.000 1.103 295 R CB 0.748 31.118 30.300 0.117 0.000 1.283 295 R HN 0.417 nan 8.270 nan 0.000 0.534 296 G N 0.639 109.424 108.800 -0.025 0.000 2.141 296 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 296 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 296 G C -0.597 174.179 174.900 -0.206 0.000 0.982 296 G CA 0.389 45.402 45.100 -0.145 0.000 0.662 296 G HN 0.515 nan 8.290 nan 0.000 0.527 297 D N -1.750 118.590 120.400 -0.100 0.000 2.599 297 D HA 0.545 5.185 4.640 -0.000 0.000 0.252 297 D C -0.145 176.166 176.300 0.019 0.000 1.232 297 D CA -0.668 53.321 54.000 -0.020 0.000 0.819 297 D CB 0.720 41.599 40.800 0.131 0.000 1.401 297 D HN -0.038 nan 8.370 nan 0.000 0.429 298 Y N 0.453 120.891 120.300 0.230 0.000 2.426 298 Y HA 0.267 4.817 4.550 -0.000 0.000 0.344 298 Y C -1.416 174.559 175.900 0.124 0.000 1.256 298 Y CA -1.237 56.955 58.100 0.154 0.000 1.451 298 Y CB -0.353 38.141 38.460 0.056 0.000 1.342 298 Y HN 0.113 nan 8.280 nan 0.000 0.600 299 P HA -0.104 nan 4.420 nan 0.000 0.265 299 P C 0.544 177.974 177.300 0.216 0.000 1.187 299 P CA 0.325 63.577 63.100 0.253 0.000 0.766 299 P CB 0.314 32.151 31.700 0.230 0.000 0.820 300 F N 3.234 123.247 119.950 0.106 0.000 2.087 300 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 300 F C 2.309 178.133 175.800 0.041 0.000 1.100 300 F CA 2.644 60.688 58.000 0.073 0.000 1.226 300 F CB -0.535 38.503 39.000 0.064 0.000 0.983 300 F HN 0.351 nan 8.300 nan 0.000 0.479 301 S N 0.390 116.262 115.700 0.288 0.000 2.359 301 S HA -0.304 4.166 4.470 -0.000 0.000 0.224 301 S C 2.040 176.634 174.600 -0.010 0.000 1.035 301 S CA 1.665 59.971 58.200 0.178 0.000 1.018 301 S CB -0.884 62.428 63.200 0.187 0.000 0.876 301 S HN 0.539 nan 8.310 nan 0.000 0.448 302 M N 0.971 120.541 119.600 -0.050 0.000 2.117 302 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 302 M C 2.788 178.898 176.300 -0.316 0.000 1.065 302 M CA 1.370 56.549 55.300 -0.201 0.000 1.114 302 M CB -0.407 32.031 32.600 -0.270 0.000 1.361 302 M HN 0.280 nan 8.290 nan 0.000 0.408 303 R N 0.200 120.521 120.500 -0.299 0.000 2.096 303 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 303 R C 2.456 178.542 176.300 -0.358 0.000 1.127 303 R CA 1.957 57.840 56.100 -0.361 0.000 0.968 303 R CB -0.619 29.497 30.300 -0.307 0.000 0.861 303 R HN 0.495 nan 8.270 nan 0.000 0.440 304 S N 0.031 115.496 115.700 -0.391 0.000 2.453 304 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 304 S C 1.944 176.440 174.600 -0.174 0.000 1.005 304 S CA 0.691 58.711 58.200 -0.301 0.000 0.949 304 S CB -0.078 62.968 63.200 -0.256 0.000 0.774 304 S HN 0.206 nan 8.310 nan 0.000 0.510 305 L N 0.121 121.247 121.223 -0.160 0.000 2.362 305 L HA 0.424 4.764 4.340 -0.000 0.000 0.204 305 L C 2.916 179.719 176.870 -0.113 0.000 1.060 305 L CA 0.746 55.537 54.840 -0.082 0.000 0.827 305 L CB -0.465 41.599 42.059 0.007 0.000 1.027 305 L HN 0.376 nan 8.230 nan 0.000 0.474 306 A N -0.798 121.874 122.820 -0.246 0.000 1.970 306 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 306 A C 1.249 178.632 177.584 -0.335 0.000 1.170 306 A CA 0.269 52.091 52.037 -0.359 0.000 0.645 306 A CB -0.022 18.531 19.000 -0.744 0.000 0.816 306 A HN 0.323 nan 8.150 nan 0.000 0.447 307 R N -0.745 119.564 120.500 -0.319 0.000 3.923 307 R HA -0.216 4.124 4.340 -0.000 0.000 0.400 307 R C 1.354 177.480 176.300 -0.290 0.000 0.241 307 R CA 1.772 57.724 56.100 -0.246 0.000 1.284 307 R CB -1.580 28.634 30.300 -0.143 0.000 1.006 307 R HN 0.720 nan 8.270 nan 0.000 0.559 308 E N 3.008 123.101 120.200 -0.179 0.000 2.338 308 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 308 E C 1.599 178.077 176.600 -0.203 0.000 1.007 308 E CA 1.377 57.689 56.400 -0.146 0.000 0.849 308 E CB -0.265 29.403 29.700 -0.053 0.000 0.774 308 E HN 0.500 nan 8.360 nan 0.000 0.506 309 R N 0.080 120.431 120.500 -0.249 0.000 2.237 309 R HA 0.051 4.391 4.340 -0.000 0.000 0.219 309 R C 0.469 176.512 176.300 -0.428 0.000 1.080 309 R CA 0.263 56.210 56.100 -0.255 0.000 0.995 309 R CB -0.180 30.002 30.300 -0.196 0.000 0.875 309 R HN 0.092 nan 8.270 nan 0.000 0.462 310 L N 2.325 123.174 121.223 -0.624 0.000 2.262 310 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 310 L C -2.486 174.013 176.870 -0.619 0.000 1.035 310 L CA -2.680 51.691 54.840 -0.781 0.000 0.820 310 L CB 1.108 42.545 42.059 -1.036 0.000 1.204 310 L HN -0.203 nan 8.230 nan 0.000 0.424 311 P HA 0.143 nan 4.420 nan 0.000 0.270 311 P C -1.090 175.956 177.300 -0.424 0.000 1.223 311 P CA 0.161 63.089 63.100 -0.285 0.000 0.785 311 P CB 0.304 31.977 31.700 -0.045 0.000 0.923 312 F N 0.265 120.116 119.950 -0.164 0.000 2.385 312 F HA 0.369 4.896 4.527 -0.000 0.000 0.336 312 F C 0.694 176.327 175.800 -0.278 0.000 1.100 312 F CA -0.250 57.656 58.000 -0.156 0.000 1.116 312 F CB 0.387 39.350 39.000 -0.062 0.000 1.166 312 F HN 0.155 nan 8.300 nan 0.000 0.511 313 F N 2.430 122.478 119.950 0.164 0.000 2.429 313 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 313 F C 0.666 176.492 175.800 0.045 0.000 1.109 313 F CA -0.598 57.420 58.000 0.030 0.000 1.232 313 F CB 0.554 39.533 39.000 -0.035 0.000 1.157 313 F HN 0.322 nan 8.300 nan 0.000 0.564 314 K N 1.912 122.418 120.400 0.177 0.000 2.180 314 K HA 0.014 4.334 4.320 -0.000 0.000 0.251 314 K C 0.476 177.133 176.600 0.096 0.000 1.014 314 K CA -0.563 55.784 56.287 0.099 0.000 0.913 314 K CB 0.525 33.058 32.500 0.055 0.000 1.008 314 K HN 0.565 nan 8.250 nan 0.000 0.490 315 D N 2.061 122.495 120.400 0.057 0.000 2.123 315 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 315 D C 1.668 177.985 176.300 0.028 0.000 0.992 315 D CA 1.700 55.725 54.000 0.041 0.000 0.833 315 D CB 0.106 40.921 40.800 0.025 0.000 0.954 315 D HN 0.646 nan 8.370 nan 0.000 0.455 316 E N 0.912 121.127 120.200 0.026 0.000 2.150 316 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 316 E C 1.887 178.493 176.600 0.010 0.000 0.985 316 E CA 0.932 57.342 56.400 0.016 0.000 0.814 316 E CB -0.407 29.304 29.700 0.018 0.000 0.752 316 E HN 0.304 nan 8.360 nan 0.000 0.466 317 Q N 0.811 120.624 119.800 0.022 0.000 2.123 317 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 317 Q C 2.017 177.963 176.000 -0.089 0.000 0.966 317 Q CA 1.171 56.972 55.803 -0.002 0.000 0.845 317 Q CB -0.035 28.757 28.738 0.090 0.000 0.907 317 Q HN 0.265 nan 8.270 nan 0.000 0.439 318 K N 0.591 120.956 120.400 -0.058 0.000 2.057 318 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 318 K C 1.995 178.551 176.600 -0.074 0.000 1.049 318 K CA 0.953 57.174 56.287 -0.109 0.000 0.931 318 K CB 0.060 32.546 32.500 -0.022 0.000 0.714 318 K HN 0.121 nan 8.250 nan 0.000 0.440 319 E N 1.231 121.412 120.200 -0.031 0.000 2.058 319 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 319 E C 1.875 178.465 176.600 -0.015 0.000 0.997 319 E CA 1.316 57.706 56.400 -0.016 0.000 0.801 319 E CB -0.032 29.666 29.700 -0.005 0.000 0.746 319 E HN 0.273 nan 8.360 nan 0.000 0.450 320 K N 0.312 120.700 120.400 -0.020 0.000 2.097 320 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 320 K C 2.364 178.975 176.600 0.018 0.000 1.050 320 K CA 0.553 56.839 56.287 -0.001 0.000 0.938 320 K CB -0.086 32.410 32.500 -0.007 0.000 0.718 320 K HN 0.082 nan 8.250 nan 0.000 0.442 321 L N 0.763 121.964 121.223 -0.036 0.000 2.109 321 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 321 L C 0.887 177.797 176.870 0.067 0.000 1.086 321 L CA -0.045 54.802 54.840 0.011 0.000 0.760 321 L CB -0.159 41.765 42.059 -0.225 0.000 0.910 321 L HN 0.050 nan 8.230 nan 0.000 0.437 322 A N -0.082 122.745 122.820 0.012 0.000 2.404 322 A HA 0.426 4.746 4.320 -0.000 0.000 0.273 322 A C 1.195 178.797 177.584 0.030 0.000 1.144 322 A CA 0.454 52.513 52.037 0.037 0.000 0.806 322 A CB -0.217 18.792 19.000 0.016 0.000 1.080 322 A HN 0.551 nan 8.150 nan 0.000 0.509 323 G N 1.988 110.812 108.800 0.039 0.000 2.143 323 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 323 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 323 G C 0.599 175.359 174.900 -0.233 0.000 0.991 323 G CA 0.675 45.672 45.100 -0.170 0.000 0.689 323 G HN 2.083 nan 8.290 nan 0.000 0.522 324 S N -0.135 115.572 115.700 0.011 0.000 3.456 324 S HA 0.585 5.055 4.470 -0.000 0.000 0.229 324 S C 0.053 174.735 174.600 0.138 0.000 1.416 324 S CA 0.322 58.575 58.200 0.088 0.000 1.197 324 S CB -0.794 62.559 63.200 0.254 0.000 1.201 324 S HN 1.845 nan 8.310 nan 0.000 0.479 325 Y N -2.600 117.712 120.300 0.020 0.000 2.620 325 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 325 Y C -0.434 175.491 175.900 0.041 0.000 1.173 325 Y CA -1.386 56.721 58.100 0.012 0.000 1.076 325 Y CB 0.053 38.515 38.460 0.004 0.000 1.336 325 Y HN 0.021 nan 8.280 nan 0.000 0.459 326 N N 1.503 120.304 118.700 0.169 0.000 2.273 326 N HA 0.284 5.024 4.740 -0.000 0.000 0.192 326 N C -0.475 175.189 175.510 0.257 0.000 1.132 326 N CA 0.463 53.594 53.050 0.136 0.000 0.887 326 N CB 0.891 39.435 38.487 0.096 0.000 1.048 326 N HN 0.723 nan 8.380 nan 0.000 0.490 327 M N -1.170 118.619 119.600 0.315 0.000 2.773 327 M HA 0.537 5.017 4.480 -0.000 0.000 0.270 327 M C -2.243 174.179 176.300 0.204 0.000 1.238 327 M CA -0.937 54.536 55.300 0.288 0.000 0.832 327 M CB 1.965 34.745 32.600 0.301 0.000 1.672 327 M HN -0.308 nan 8.290 nan 0.000 0.480 328 L N 0.830 122.151 121.223 0.164 0.000 2.434 328 L HA 0.906 5.246 4.340 -0.000 0.000 0.260 328 L C -0.226 176.712 176.870 0.113 0.000 0.983 328 L CA -0.054 54.815 54.840 0.048 0.000 0.820 328 L CB 2.248 44.321 42.059 0.023 0.000 1.361 328 L HN 0.990 nan 8.230 nan 0.000 0.410 329 G N 2.044 110.842 108.800 -0.003 0.000 2.389 329 G HA2 0.639 4.599 3.960 -0.000 0.000 0.328 329 G HA3 0.639 4.599 3.960 -0.000 0.000 0.328 329 G C -1.629 173.331 174.900 0.101 0.000 1.133 329 G CA -0.292 44.839 45.100 0.052 0.000 0.891 329 G HN 0.289 nan 8.290 nan 0.000 0.485 330 L N 1.728 123.052 121.223 0.169 0.000 2.381 330 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 330 L C -0.831 176.160 176.870 0.203 0.000 0.988 330 L CA -1.336 53.647 54.840 0.238 0.000 0.824 330 L CB 1.766 43.979 42.059 0.258 0.000 1.263 330 L HN 0.385 nan 8.230 nan 0.000 0.410 331 N N 3.610 122.441 118.700 0.218 0.000 2.457 331 N HA 0.302 5.042 4.740 -0.000 0.000 0.250 331 N C -1.380 174.310 175.510 0.300 0.000 0.982 331 N CA -0.199 52.966 53.050 0.192 0.000 0.941 331 N CB 1.287 39.880 38.487 0.176 0.000 1.120 331 N HN 0.464 nan 8.380 nan 0.000 0.505 332 Y N 2.067 122.387 120.300 0.034 0.000 2.373 332 Y HA 0.343 4.893 4.550 -0.000 0.000 0.336 332 Y C -0.742 175.122 175.900 -0.060 0.000 0.979 332 Y CA -0.583 57.600 58.100 0.138 0.000 1.080 332 Y CB 0.926 39.492 38.460 0.177 0.000 1.190 332 Y HN 0.458 nan 8.280 nan 0.000 0.446 333 Y N 1.902 121.941 120.300 -0.435 0.000 2.652 333 Y HA 0.335 4.885 4.550 -0.000 0.000 0.274 333 Y C 0.868 176.636 175.900 -0.221 0.000 1.148 333 Y CA 0.540 58.566 58.100 -0.123 0.000 1.219 333 Y CB 1.270 39.802 38.460 0.121 0.000 1.337 333 Y HN 0.607 nan 8.280 nan 0.000 0.490 334 T N -1.421 112.949 114.554 -0.306 0.000 2.693 334 T HA 0.641 4.991 4.350 -0.000 0.000 0.304 334 T C -1.361 173.393 174.700 0.090 0.000 1.471 334 T CA -0.446 61.679 62.100 0.041 0.000 0.993 334 T CB 1.081 70.088 68.868 0.231 0.000 1.554 334 T HN -0.084 nan 8.240 nan 0.000 0.496 335 S N 0.122 115.942 115.700 0.199 0.000 2.661 335 S HA 0.900 5.370 4.470 -0.000 0.000 0.285 335 S C -1.402 173.140 174.600 -0.097 0.000 1.138 335 S CA -0.969 57.287 58.200 0.094 0.000 0.855 335 S CB 1.675 64.972 63.200 0.162 0.000 1.136 335 S HN 0.634 nan 8.310 nan 0.000 0.484 336 R N 0.095 120.477 120.500 -0.196 0.000 2.808 336 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 336 R C -1.636 174.492 176.300 -0.286 0.000 0.995 336 R CA -0.645 55.317 56.100 -0.229 0.000 0.917 336 R CB 0.815 31.072 30.300 -0.071 0.000 1.217 336 R HN 0.597 nan 8.270 nan 0.000 0.471 337 F N 0.665 120.585 119.950 -0.050 0.000 2.438 337 F HA 0.218 4.745 4.527 -0.000 0.000 0.356 337 F C 0.785 176.607 175.800 0.037 0.000 1.099 337 F CA 0.109 58.122 58.000 0.022 0.000 1.185 337 F CB 1.153 40.231 39.000 0.130 0.000 1.115 337 F HN 0.134 nan 8.300 nan 0.000 0.526 338 S N 3.799 119.626 115.700 0.212 0.000 2.457 338 S HA 0.344 4.814 4.470 -0.000 0.000 0.289 338 S C -0.422 174.242 174.600 0.108 0.000 1.163 338 S CA -0.916 57.343 58.200 0.099 0.000 1.078 338 S CB 1.222 64.447 63.200 0.041 0.000 0.987 338 S HN 0.507 nan 8.310 nan 0.000 0.482 339 K N 2.743 123.136 120.400 -0.013 0.000 2.413 339 K HA 0.269 4.589 4.320 -0.000 0.000 0.257 339 K C -0.460 176.072 176.600 -0.113 0.000 0.946 339 K CA -0.679 55.538 56.287 -0.115 0.000 0.823 339 K CB 0.733 32.984 32.500 -0.415 0.000 1.109 339 K HN 0.581 nan 8.250 nan 0.000 0.427 340 N N 3.513 122.165 118.700 -0.081 0.000 2.293 340 N HA -0.034 4.706 4.740 -0.000 0.000 0.253 340 N C -1.004 174.431 175.510 -0.124 0.000 1.248 340 N CA 0.600 53.605 53.050 -0.076 0.000 0.845 340 N CB 0.264 38.703 38.487 -0.080 0.000 1.073 340 N HN 0.438 nan 8.380 nan 0.000 0.464 341 I N 2.021 122.524 120.570 -0.111 0.000 2.436 341 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 341 I C -0.348 175.760 176.117 -0.014 0.000 1.010 341 I CA -0.974 60.219 61.300 -0.178 0.000 1.098 341 I CB 1.629 39.335 38.000 -0.490 0.000 1.266 341 I HN 0.444 nan 8.210 nan 0.000 0.434 342 D N 5.985 126.369 120.400 -0.028 0.000 2.341 342 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 342 D C 0.153 176.501 176.300 0.081 0.000 1.106 342 D CA -0.052 53.950 54.000 0.003 0.000 0.905 342 D CB 1.586 42.378 40.800 -0.014 0.000 1.202 342 D HN 0.281 nan 8.370 nan 0.000 0.426 343 I N 1.574 122.102 120.570 -0.070 0.000 2.598 343 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 343 I C 0.824 176.971 176.117 0.050 0.000 1.140 343 I CA 0.753 62.017 61.300 -0.060 0.000 1.420 343 I CB 0.130 37.980 38.000 -0.251 0.000 1.387 343 I HN 0.297 nan 8.210 nan 0.000 0.553 344 S N 6.573 122.354 115.700 0.134 0.000 2.611 344 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 344 S C -2.449 172.220 174.600 0.115 0.000 1.131 344 S CA -0.944 57.314 58.200 0.096 0.000 0.826 344 S CB 1.698 64.945 63.200 0.079 0.000 1.095 344 S HN 0.359 nan 8.310 nan 0.000 0.461 345 P HA 0.123 nan 4.420 nan 0.000 0.237 345 P C 0.336 177.672 177.300 0.060 0.000 1.178 345 P CA 0.555 63.689 63.100 0.056 0.000 0.766 345 P CB -0.342 31.377 31.700 0.033 0.000 0.876 346 N N -1.266 117.486 118.700 0.085 0.000 2.461 346 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 346 N C -0.295 175.311 175.510 0.160 0.000 1.134 346 N CA 0.406 53.512 53.050 0.092 0.000 0.878 346 N CB -0.198 38.337 38.487 0.080 0.000 0.972 346 N HN 0.295 nan 8.380 nan 0.000 0.456 347 Y N 0.188 120.501 120.300 0.023 0.000 2.401 347 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 347 Y C -1.255 174.649 175.900 0.007 0.000 1.071 347 Y CA -1.109 56.994 58.100 0.006 0.000 1.049 347 Y CB 1.405 39.880 38.460 0.024 0.000 1.239 347 Y HN -0.206 nan 8.280 nan 0.000 0.437 348 S N 7.005 122.309 115.700 -0.660 0.000 2.672 348 S HA 0.500 4.970 4.470 -0.000 0.000 0.291 348 S C -3.022 171.157 174.600 -0.702 0.000 1.145 348 S CA -1.473 56.434 58.200 -0.487 0.000 1.013 348 S CB 1.570 64.626 63.200 -0.240 0.000 1.017 348 S HN 0.453 nan 8.310 nan 0.000 0.487 349 P HA 0.129 nan 4.420 nan 0.000 0.262 349 P C 0.263 177.402 177.300 -0.267 0.000 1.182 349 P CA -0.151 62.712 63.100 -0.394 0.000 0.761 349 P CB 0.555 32.119 31.700 -0.226 0.000 0.795 350 V N 3.112 122.886 119.914 -0.233 0.000 2.806 350 V HA 0.080 4.200 4.120 -0.000 0.000 0.239 350 V C 1.009 177.021 176.094 -0.137 0.000 1.113 350 V CA 0.818 63.017 62.300 -0.168 0.000 1.137 350 V CB -0.341 31.388 31.823 -0.157 0.000 0.865 350 V HN 0.347 nan 8.190 nan 0.000 0.482 351 L N 1.689 122.830 121.223 -0.136 0.000 2.360 351 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 351 L C 1.599 178.385 176.870 -0.141 0.000 1.057 351 L CA -0.442 54.317 54.840 -0.135 0.000 0.803 351 L CB 0.781 42.762 42.059 -0.130 0.000 1.207 351 L HN 0.298 nan 8.230 nan 0.000 0.445 352 N N 0.275 118.863 118.700 -0.186 0.000 2.137 352 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 352 N C 1.278 176.680 175.510 -0.180 0.000 1.017 352 N CA 2.131 55.025 53.050 -0.260 0.000 0.859 352 N CB -0.906 37.211 38.487 -0.616 0.000 1.002 352 N HN 0.857 nan 8.380 nan 0.000 0.428 353 T N -2.264 112.207 114.554 -0.139 0.000 2.962 353 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 353 T C 1.096 175.759 174.700 -0.061 0.000 1.088 353 T CA 0.992 63.045 62.100 -0.077 0.000 1.127 353 T CB -0.166 68.672 68.868 -0.050 0.000 0.883 353 T HN 0.024 nan 8.240 nan 0.000 0.493 354 D N 1.834 122.187 120.400 -0.079 0.000 2.350 354 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 354 D C 1.358 177.587 176.300 -0.118 0.000 0.968 354 D CA 0.576 54.529 54.000 -0.079 0.000 0.894 354 D CB -0.323 40.419 40.800 -0.095 0.000 0.909 354 D HN 0.410 nan 8.370 nan 0.000 0.520 355 D N 0.429 120.793 120.400 -0.060 0.000 2.350 355 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 355 D C 1.788 178.166 176.300 0.129 0.000 0.968 355 D CA 0.312 54.329 54.000 0.029 0.000 0.894 355 D CB -0.002 40.812 40.800 0.023 0.000 0.909 355 D HN 0.159 nan 8.370 nan 0.000 0.520 356 A N -0.282 122.581 122.820 0.071 0.000 2.167 356 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 356 A C 0.223 177.927 177.584 0.201 0.000 1.151 356 A CA 0.022 52.130 52.037 0.118 0.000 0.735 356 A CB -0.607 18.431 19.000 0.063 0.000 0.802 356 A HN 0.250 nan 8.150 nan 0.000 0.467 357 Y N -2.411 117.896 120.300 0.012 0.000 3.168 357 Y HA -0.150 4.400 4.550 -0.000 0.000 0.207 357 Y C 0.459 176.296 175.900 -0.106 0.000 1.280 357 Y CA 0.491 58.559 58.100 -0.052 0.000 1.235 357 Y CB -1.861 36.579 38.460 -0.034 0.000 1.370 357 Y HN 0.715 nan 8.280 nan 0.000 0.537 358 A N 0.228 123.021 122.820 -0.044 0.000 2.488 358 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 358 A C -0.101 177.432 177.584 -0.086 0.000 1.045 358 A CA -0.160 51.842 52.037 -0.057 0.000 0.703 358 A CB 0.930 19.930 19.000 0.000 0.000 1.271 358 A HN 0.691 nan 8.150 nan 0.000 0.400 359 S N 2.290 117.919 115.700 -0.117 0.000 2.562 359 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 359 S C -0.617 173.945 174.600 -0.063 0.000 1.281 359 S CA -0.520 57.619 58.200 -0.101 0.000 1.045 359 S CB 0.988 64.104 63.200 -0.141 0.000 0.962 359 S HN 0.577 nan 8.310 nan 0.000 0.503 360 Q N 2.467 122.247 119.800 -0.035 0.000 2.425 360 Q HA 0.389 4.729 4.340 -0.000 0.000 0.254 360 Q C -0.656 175.356 176.000 0.019 0.000 1.032 360 Q CA -0.287 55.513 55.803 -0.004 0.000 0.798 360 Q CB 1.160 29.891 28.738 -0.012 0.000 1.210 360 Q HN 0.714 nan 8.270 nan 0.000 0.491 361 E N 1.727 121.970 120.200 0.072 0.000 2.231 361 E HA 0.175 4.525 4.350 -0.000 0.000 0.277 361 E C 0.804 177.480 176.600 0.127 0.000 0.999 361 E CA -0.507 55.959 56.400 0.109 0.000 0.827 361 E CB 2.364 32.171 29.700 0.180 0.000 1.101 361 E HN 0.139 nan 8.360 nan 0.000 0.393 362 V N 1.999 121.928 119.914 0.026 0.000 2.323 362 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 362 V C 0.595 176.702 176.094 0.022 0.000 1.041 362 V CA 1.213 63.425 62.300 -0.147 0.000 1.025 362 V CB -0.209 31.395 31.823 -0.364 0.000 0.656 362 V HN 0.506 nan 8.190 nan 0.000 0.451 363 N N 0.572 119.338 118.700 0.109 0.000 2.456 363 N HA 0.398 5.138 4.740 -0.000 0.000 0.288 363 N C 0.282 175.871 175.510 0.132 0.000 1.059 363 N CA 0.369 53.498 53.050 0.132 0.000 0.946 363 N CB 1.646 40.166 38.487 0.056 0.000 1.150 363 N HN 0.278 nan 8.380 nan 0.000 0.479 364 G N 1.287 109.950 108.800 -0.230 0.000 2.516 364 G HA2 0.159 4.119 3.960 -0.000 0.000 0.276 364 G HA3 0.159 4.119 3.960 -0.000 0.000 0.276 364 G C -1.307 173.207 174.900 -0.643 0.000 1.390 364 G CA -0.633 43.871 45.100 -0.993 0.000 1.050 364 G HN 0.339 nan 8.290 nan 0.000 0.519 365 P HA -0.032 nan 4.420 nan 0.000 0.223 365 P C 0.675 177.836 177.300 -0.231 0.000 1.151 365 P CA 1.294 64.099 63.100 -0.490 0.000 0.787 365 P CB 0.054 31.433 31.700 -0.534 0.000 0.788 366 D N -1.509 118.752 120.400 -0.232 0.000 2.328 366 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 366 D C 1.524 177.784 176.300 -0.066 0.000 1.066 366 D CA 0.470 54.399 54.000 -0.118 0.000 0.861 366 D CB -0.863 39.877 40.800 -0.099 0.000 0.912 366 D HN 0.241 nan 8.370 nan 0.000 0.521 367 G N 0.055 108.817 108.800 -0.064 0.000 2.267 367 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 367 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 367 G C 0.256 175.159 174.900 0.004 0.000 0.998 367 G CA 0.292 45.383 45.100 -0.015 0.000 0.620 367 G HN 0.481 nan 8.290 nan 0.000 0.529 368 K N 2.117 122.516 120.400 -0.001 0.000 2.174 368 K HA 0.456 4.776 4.320 -0.000 0.000 0.275 368 K C -2.114 174.530 176.600 0.072 0.000 1.015 368 K CA -1.621 54.690 56.287 0.039 0.000 0.933 368 K CB 1.375 33.902 32.500 0.045 0.000 1.025 368 K HN 0.124 nan 8.250 nan 0.000 0.463 369 P HA -0.024 nan 4.420 nan 0.000 0.272 369 P C 0.567 177.933 177.300 0.110 0.000 1.230 369 P CA 0.001 63.125 63.100 0.041 0.000 0.788 369 P CB 0.672 32.390 31.700 0.029 0.000 0.949 370 I N -0.054 120.525 120.570 0.016 0.000 2.361 370 I HA -0.050 4.120 4.170 -0.000 0.000 0.251 370 I C 0.883 177.007 176.117 0.012 0.000 1.133 370 I CA 1.610 62.813 61.300 -0.162 0.000 1.413 370 I CB -0.299 37.249 38.000 -0.753 0.000 1.073 370 I HN 0.532 nan 8.210 nan 0.000 0.424 371 G N -0.750 108.141 108.800 0.152 0.000 2.649 371 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 371 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 371 G C -3.063 172.032 174.900 0.326 0.000 1.426 371 G CA -0.904 44.368 45.100 0.287 0.000 0.794 371 G HN -0.220 nan 8.290 nan 0.000 0.483 372 P HA 0.209 nan 4.420 nan 0.000 0.265 372 P C -2.387 175.034 177.300 0.201 0.000 1.193 372 P CA -0.808 62.423 63.100 0.218 0.000 0.765 372 P CB 0.340 32.130 31.700 0.150 0.000 0.823 373 P HA 0.128 nan 4.420 nan 0.000 0.276 373 P C 0.216 177.411 177.300 -0.175 0.000 1.230 373 P CA 0.176 63.144 63.100 -0.220 0.000 0.776 373 P CB 0.586 32.199 31.700 -0.145 0.000 0.888 374 M N 1.497 120.928 119.600 -0.281 0.000 2.428 374 M HA 0.181 4.661 4.480 -0.000 0.000 0.239 374 M C 1.347 177.508 176.300 -0.231 0.000 1.121 374 M CA 0.612 55.789 55.300 -0.205 0.000 1.019 374 M CB -0.511 31.944 32.600 -0.242 0.000 1.485 374 M HN 0.734 nan 8.290 nan 0.000 0.484 375 G N 0.816 109.467 108.800 -0.248 0.000 3.180 375 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.197 375 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.197 375 G C 0.220 175.016 174.900 -0.174 0.000 1.149 375 G CA -0.016 44.976 45.100 -0.180 0.000 0.847 375 G HN 0.508 nan 8.290 nan 0.000 0.469 376 N N 2.124 120.679 118.700 -0.241 0.000 2.405 376 N HA 0.556 5.296 4.740 -0.000 0.000 0.269 376 N C -1.360 174.084 175.510 -0.110 0.000 1.249 376 N CA -1.011 51.948 53.050 -0.151 0.000 0.974 376 N CB 0.289 38.681 38.487 -0.159 0.000 1.204 376 N HN 0.088 nan 8.380 nan 0.000 0.565 377 P HA -0.066 nan 4.420 nan 0.000 0.219 377 P C 0.437 177.897 177.300 0.265 0.000 1.146 377 P CA 1.472 64.690 63.100 0.196 0.000 0.808 377 P CB -0.082 31.804 31.700 0.310 0.000 0.779 378 W N -2.920 118.406 121.300 0.043 0.000 2.592 378 W HA 0.375 5.035 4.660 -0.000 0.000 0.306 378 W C -0.299 176.285 176.519 0.109 0.000 0.991 378 W CA -0.209 57.214 57.345 0.129 0.000 1.430 378 W CB -0.268 29.259 29.460 0.113 0.000 1.017 378 W HN -0.263 nan 8.180 nan 0.000 0.557 379 I N 2.670 122.757 120.570 -0.806 0.000 2.337 379 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 379 I C -1.080 174.753 176.117 -0.474 0.000 1.046 379 I CA -0.456 60.450 61.300 -0.656 0.000 1.324 379 I CB 0.230 37.737 38.000 -0.822 0.000 1.409 379 I HN -0.283 nan 8.210 nan 0.000 0.494 380 Y N 5.794 126.102 120.300 0.013 0.000 2.352 380 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 380 Y C 0.365 176.400 175.900 0.225 0.000 0.992 380 Y CA -0.861 57.299 58.100 0.101 0.000 1.100 380 Y CB 1.772 40.282 38.460 0.083 0.000 1.192 380 Y HN 0.498 nan 8.280 nan 0.000 0.458 381 M N 4.943 124.769 119.600 0.378 0.000 2.292 381 M HA 0.136 4.616 4.480 -0.000 0.000 0.342 381 M C -1.743 174.794 176.300 0.394 0.000 1.538 381 M CA 0.226 55.780 55.300 0.423 0.000 1.163 381 M CB -0.018 32.800 32.600 0.362 0.000 1.823 381 M HN 0.774 nan 8.290 nan 0.000 0.462 382 Y N 7.843 128.287 120.300 0.240 0.000 2.520 382 Y HA 0.395 4.945 4.550 -0.000 0.000 0.339 382 Y C -2.465 173.559 175.900 0.206 0.000 1.113 382 Y CA -1.916 56.292 58.100 0.179 0.000 1.255 382 Y CB 0.743 39.312 38.460 0.181 0.000 1.099 382 Y HN 0.574 nan 8.280 nan 0.000 0.628 383 P HA -0.105 nan 4.420 nan 0.000 0.222 383 P C 1.024 178.166 177.300 -0.264 0.000 1.147 383 P CA 1.379 64.289 63.100 -0.317 0.000 0.790 383 P CB 0.472 31.824 31.700 -0.580 0.000 0.780 384 E N -0.349 119.556 120.200 -0.492 0.000 2.118 384 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 384 E C 2.263 178.762 176.600 -0.169 0.000 0.992 384 E CA 1.282 57.434 56.400 -0.413 0.000 0.804 384 E CB -0.842 28.483 29.700 -0.624 0.000 0.741 384 E HN 0.278 nan 8.360 nan 0.000 0.458 385 G N 1.190 109.976 108.800 -0.023 0.000 2.432 385 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 385 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 385 G C 1.499 176.444 174.900 0.076 0.000 1.135 385 G CA 0.164 45.478 45.100 0.357 0.000 0.767 385 G HN 0.153 nan 8.290 nan 0.000 0.550 386 L N -0.012 120.998 121.223 -0.355 0.000 2.017 386 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 386 L C 2.859 179.640 176.870 -0.149 0.000 1.073 386 L CA 1.934 56.435 54.840 -0.564 0.000 0.745 386 L CB -0.335 41.446 42.059 -0.464 0.000 0.894 386 L HN 0.256 nan 8.230 nan 0.000 0.432 387 K N -0.186 120.168 120.400 -0.077 0.000 2.032 387 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 387 K C 1.656 178.263 176.600 0.011 0.000 1.048 387 K CA 2.079 58.353 56.287 -0.021 0.000 0.927 387 K CB -0.063 32.419 32.500 -0.030 0.000 0.712 387 K HN 0.339 nan 8.250 nan 0.000 0.441 388 D N 0.857 121.296 120.400 0.065 0.000 2.116 388 D HA -0.203 4.436 4.640 -0.000 0.000 0.193 388 D C 1.836 178.121 176.300 -0.026 0.000 0.998 388 D CA 0.968 55.028 54.000 0.100 0.000 0.836 388 D CB -0.274 40.725 40.800 0.331 0.000 0.951 388 D HN 0.167 nan 8.370 nan 0.000 0.449 389 L N 0.515 121.769 121.223 0.053 0.000 2.027 389 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 389 L C 2.135 178.985 176.870 -0.033 0.000 1.074 389 L CA 1.393 56.225 54.840 -0.013 0.000 0.745 389 L CB -0.618 41.567 42.059 0.210 0.000 0.898 389 L HN 0.022 nan 8.230 nan 0.000 0.433 390 L N -1.311 119.914 121.223 0.004 0.000 2.131 390 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 390 L C 2.446 179.318 176.870 0.002 0.000 1.092 390 L CA 0.840 55.692 54.840 0.021 0.000 0.759 390 L CB -0.513 41.569 42.059 0.038 0.000 0.903 390 L HN 0.327 nan 8.230 nan 0.000 0.435 391 M N -0.724 118.861 119.600 -0.024 0.000 2.254 391 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 391 M C 2.311 178.575 176.300 -0.061 0.000 1.066 391 M CA 1.584 56.864 55.300 -0.033 0.000 1.123 391 M CB -0.694 31.888 32.600 -0.031 0.000 1.388 391 M HN 0.216 nan 8.290 nan 0.000 0.425 392 I N -0.083 120.414 120.570 -0.123 0.000 2.179 392 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 392 I C 2.402 178.528 176.117 0.016 0.000 1.088 392 I CA 1.052 62.270 61.300 -0.138 0.000 1.357 392 I CB -0.313 37.493 38.000 -0.322 0.000 1.051 392 I HN 0.218 nan 8.210 nan 0.000 0.409 393 M N 0.351 119.984 119.600 0.056 0.000 2.159 393 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 393 M C 2.241 178.605 176.300 0.106 0.000 1.063 393 M CA 1.645 57.023 55.300 0.131 0.000 1.110 393 M CB -1.223 31.428 32.600 0.086 0.000 1.374 393 M HN 0.203 nan 8.290 nan 0.000 0.411 394 K N 0.161 120.593 120.400 0.053 0.000 2.001 394 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 394 K C 1.542 178.154 176.600 0.020 0.000 1.048 394 K CA 1.368 57.679 56.287 0.039 0.000 0.932 394 K CB 0.082 32.596 32.500 0.023 0.000 0.715 394 K HN 0.290 nan 8.250 nan 0.000 0.437 395 N N 0.223 118.915 118.700 -0.013 0.000 2.405 395 N HA -0.052 4.687 4.740 -0.000 0.000 0.175 395 N C 1.368 176.829 175.510 -0.083 0.000 1.051 395 N CA 0.717 53.743 53.050 -0.040 0.000 0.899 395 N CB 0.432 38.890 38.487 -0.048 0.000 1.000 395 N HN 0.233 nan 8.380 nan 0.000 0.451 396 K N -0.648 119.672 120.400 -0.133 0.000 2.262 396 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 396 K C 0.144 176.521 176.600 -0.372 0.000 1.058 396 K CA 0.362 56.454 56.287 -0.325 0.000 0.974 396 K CB 0.295 32.472 32.500 -0.537 0.000 0.910 396 K HN -0.047 nan 8.250 nan 0.000 0.484 397 Y N -0.059 120.240 120.300 -0.002 0.000 2.720 397 Y HA 0.303 4.853 4.550 -0.000 0.000 0.277 397 Y C 0.653 176.588 175.900 0.059 0.000 1.144 397 Y CA 0.010 58.124 58.100 0.023 0.000 1.221 397 Y CB 1.336 39.794 38.460 -0.002 0.000 1.163 397 Y HN 0.360 nan 8.280 nan 0.000 0.537 398 G N 0.748 109.637 108.800 0.148 0.000 2.157 398 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.248 398 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.248 398 G C 0.382 175.357 174.900 0.125 0.000 0.979 398 G CA 0.027 45.206 45.100 0.132 0.000 0.650 398 G HN 0.451 nan 8.290 nan 0.000 0.529 399 N N -0.265 118.506 118.700 0.118 0.000 2.688 399 N HA -0.126 4.614 4.740 -0.000 0.000 0.258 399 N C -1.258 174.324 175.510 0.119 0.000 1.016 399 N CA 1.305 54.415 53.050 0.100 0.000 0.747 399 N CB -0.303 38.227 38.487 0.071 0.000 0.895 399 N HN 0.619 nan 8.380 nan 0.000 0.543 400 P HA 0.269 nan 4.420 nan 0.000 0.274 400 P C -2.674 174.707 177.300 0.134 0.000 1.246 400 P CA -1.164 62.050 63.100 0.190 0.000 0.795 400 P CB 0.065 31.927 31.700 0.269 0.000 1.006 401 P HA 0.130 nan 4.420 nan 0.000 0.262 401 P C -0.360 176.984 177.300 0.073 0.000 1.199 401 P CA 0.825 63.975 63.100 0.084 0.000 0.763 401 P CB 0.054 31.838 31.700 0.139 0.000 0.790 402 I N 4.460 125.000 120.570 -0.049 0.000 2.509 402 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 402 I C -0.305 175.663 176.117 -0.248 0.000 1.020 402 I CA -0.834 60.456 61.300 -0.016 0.000 1.088 402 I CB 1.410 39.429 38.000 0.032 0.000 1.267 402 I HN 0.317 nan 8.210 nan 0.000 0.430 403 Y N 4.800 125.147 120.300 0.078 0.000 2.364 403 Y HA 0.400 4.950 4.550 -0.000 0.000 0.340 403 Y C 0.412 176.376 175.900 0.107 0.000 0.975 403 Y CA -0.956 57.190 58.100 0.077 0.000 1.089 403 Y CB 1.752 40.293 38.460 0.136 0.000 1.192 403 Y HN 0.236 nan 8.280 nan 0.000 0.454 404 I N 3.764 124.476 120.570 0.236 0.000 2.372 404 I HA -0.005 4.165 4.170 -0.000 0.000 0.298 404 I C 1.261 177.501 176.117 0.205 0.000 1.137 404 I CA 0.131 61.551 61.300 0.200 0.000 1.314 404 I CB -0.500 37.630 38.000 0.217 0.000 1.444 404 I HN 0.753 nan 8.210 nan 0.000 0.541 405 T N 2.118 116.762 114.554 0.150 0.000 3.113 405 T HA 0.191 4.541 4.350 -0.000 0.000 0.256 405 T C 0.559 175.278 174.700 0.032 0.000 1.131 405 T CA 0.209 62.322 62.100 0.022 0.000 1.074 405 T CB 0.198 68.992 68.868 -0.123 0.000 0.944 405 T HN 0.566 nan 8.240 nan 0.000 0.516 406 E N 0.817 121.039 120.200 0.036 0.000 2.335 406 E HA 0.469 4.819 4.350 -0.000 0.000 0.280 406 E C -1.406 175.087 176.600 -0.178 0.000 0.918 406 E CA -0.796 55.628 56.400 0.040 0.000 0.765 406 E CB 1.839 31.580 29.700 0.067 0.000 1.218 406 E HN 0.202 nan 8.360 nan 0.000 0.425 407 N N 1.665 120.265 118.700 -0.165 0.000 2.521 407 N HA 0.521 5.261 4.740 -0.000 0.000 0.269 407 N C -1.310 174.281 175.510 0.136 0.000 1.079 407 N CA -0.144 52.776 53.050 -0.216 0.000 0.980 407 N CB 2.098 40.569 38.487 -0.027 0.000 1.667 407 N HN 0.684 nan 8.380 nan 0.000 0.498 408 G N 1.447 110.373 108.800 0.210 0.000 2.320 408 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 408 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 408 G C -1.645 173.233 174.900 -0.036 0.000 1.306 408 G CA -0.560 44.698 45.100 0.263 0.000 0.836 408 G HN 0.712 nan 8.290 nan 0.000 0.517 409 I N -2.435 118.025 120.570 -0.182 0.000 3.042 409 I HA 0.933 5.103 4.170 -0.000 0.000 0.310 409 I C 0.106 175.799 176.117 -0.707 0.000 1.117 409 I CA -1.364 59.672 61.300 -0.439 0.000 1.003 409 I CB 2.509 40.147 38.000 -0.602 0.000 1.228 409 I HN 0.939 nan 8.210 nan 0.000 0.443 410 G N 1.829 110.010 108.800 -1.032 0.000 2.422 410 G HA2 0.437 4.397 3.960 -0.000 0.000 0.317 410 G HA3 0.437 4.397 3.960 -0.000 0.000 0.317 410 G C -1.227 173.383 174.900 -0.484 0.000 1.210 410 G CA -0.354 44.069 45.100 -1.128 0.000 0.930 410 G HN 0.633 nan 8.290 nan 0.000 0.468 411 D N 1.626 121.841 120.400 -0.307 0.000 2.312 411 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 411 D C 0.555 176.791 176.300 -0.107 0.000 1.150 411 D CA 0.005 53.907 54.000 -0.162 0.000 0.870 411 D CB 2.187 42.934 40.800 -0.089 0.000 1.153 411 D HN 0.060 nan 8.370 nan 0.000 0.457 412 V N 2.841 122.708 119.914 -0.079 0.000 2.555 412 V HA 0.113 4.233 4.120 -0.000 0.000 0.286 412 V C 0.277 176.366 176.094 -0.009 0.000 1.044 412 V CA 0.232 62.511 62.300 -0.036 0.000 1.026 412 V CB 1.185 32.993 31.823 -0.025 0.000 0.981 412 V HN 0.499 nan 8.190 nan 0.000 0.480 413 D N 2.732 123.137 120.400 0.008 0.000 2.319 413 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 413 D C -0.571 175.745 176.300 0.028 0.000 1.353 413 D CA -0.119 53.895 54.000 0.023 0.000 0.992 413 D CB 1.709 42.528 40.800 0.032 0.000 1.368 413 D HN 0.599 nan 8.370 nan 0.000 0.564 414 T N 1.381 115.950 114.554 0.024 0.000 2.864 414 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 414 T C 1.172 175.885 174.700 0.022 0.000 1.082 414 T CA -0.505 61.610 62.100 0.025 0.000 1.009 414 T CB 1.388 70.268 68.868 0.021 0.000 1.234 414 T HN 0.174 nan 8.240 nan 0.000 0.526 415 K N 0.566 120.979 120.400 0.021 0.000 2.032 415 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 415 K C 1.848 178.458 176.600 0.016 0.000 1.048 415 K CA 1.872 58.169 56.287 0.017 0.000 0.927 415 K CB -0.108 32.402 32.500 0.016 0.000 0.712 415 K HN 0.545 nan 8.250 nan 0.000 0.441 416 E N 0.064 120.273 120.200 0.017 0.000 2.031 416 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 416 E C 0.375 176.984 176.600 0.015 0.000 0.994 416 E CA 1.138 57.548 56.400 0.016 0.000 0.800 416 E CB 0.107 29.818 29.700 0.019 0.000 0.752 416 E HN 0.071 nan 8.360 nan 0.000 0.447 417 T N 3.157 117.721 114.554 0.016 0.000 3.250 417 T HA 0.271 4.621 4.350 -0.000 0.000 0.391 417 T C -2.631 172.078 174.700 0.015 0.000 1.502 417 T CA -1.419 60.689 62.100 0.014 0.000 1.320 417 T CB 1.159 70.035 68.868 0.014 0.000 1.102 417 T HN 0.008 nan 8.240 nan 0.000 0.610 418 P HA 0.228 nan 4.420 nan 0.000 0.275 418 P C -0.499 176.812 177.300 0.018 0.000 1.228 418 P CA -0.631 62.480 63.100 0.019 0.000 0.786 418 P CB 1.290 33.000 31.700 0.017 0.000 0.927 419 L N 4.491 125.731 121.223 0.029 0.000 2.262 419 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 419 L C -2.173 174.713 176.870 0.026 0.000 1.035 419 L CA -2.219 52.637 54.840 0.027 0.000 0.820 419 L CB 1.275 43.359 42.059 0.042 0.000 1.204 419 L HN 0.227 nan 8.230 nan 0.000 0.424 420 P HA -0.013 nan 4.420 nan 0.000 0.265 420 P C 0.699 177.959 177.300 -0.068 0.000 1.187 420 P CA 0.091 63.174 63.100 -0.029 0.000 0.766 420 P CB 0.678 32.356 31.700 -0.036 0.000 0.820 421 M N 1.824 121.347 119.600 -0.129 0.000 2.149 421 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 421 M C 1.810 177.919 176.300 -0.318 0.000 1.064 421 M CA 1.812 56.921 55.300 -0.319 0.000 1.102 421 M CB -0.166 32.178 32.600 -0.426 0.000 1.369 421 M HN 0.455 nan 8.290 nan 0.000 0.408 422 E N -0.307 119.771 120.200 -0.204 0.000 2.077 422 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 422 E C 1.790 178.322 176.600 -0.114 0.000 0.989 422 E CA 1.322 57.628 56.400 -0.158 0.000 0.800 422 E CB -0.043 29.595 29.700 -0.102 0.000 0.746 422 E HN 0.639 nan 8.360 nan 0.000 0.452 423 A N 0.864 123.637 122.820 -0.080 0.000 1.968 423 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 423 A C 2.287 179.839 177.584 -0.054 0.000 1.169 423 A CA 1.435 53.446 52.037 -0.043 0.000 0.638 423 A CB -0.439 18.550 19.000 -0.019 0.000 0.812 423 A HN 0.363 nan 8.150 nan 0.000 0.446 424 A N -0.283 122.498 122.820 -0.064 0.000 1.930 424 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 424 A C 2.067 179.617 177.584 -0.056 0.000 1.175 424 A CA 1.330 53.361 52.037 -0.009 0.000 0.627 424 A CB -0.454 18.617 19.000 0.119 0.000 0.815 424 A HN 0.461 nan 8.150 nan 0.000 0.443 425 L N -0.594 120.527 121.223 -0.170 0.000 2.270 425 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 425 L C 0.390 177.149 176.870 -0.186 0.000 1.104 425 L CA 0.302 55.039 54.840 -0.171 0.000 0.804 425 L CB -0.351 41.567 42.059 -0.235 0.000 0.937 425 L HN 0.229 nan 8.230 nan 0.000 0.450 426 N N 1.514 120.104 118.700 -0.184 0.000 3.250 426 N HA 0.011 4.751 4.740 -0.000 0.000 0.307 426 N C -0.404 174.884 175.510 -0.369 0.000 1.355 426 N CA 0.055 52.929 53.050 -0.292 0.000 1.192 426 N CB -0.138 38.330 38.487 -0.032 0.000 1.478 426 N HN 0.248 nan 8.380 nan 0.000 0.543 427 D N -0.636 119.539 120.400 -0.375 0.000 2.713 427 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 427 D C 0.591 176.755 176.300 -0.227 0.000 1.136 427 D CA -0.477 53.397 54.000 -0.209 0.000 1.010 427 D CB -0.426 40.305 40.800 -0.115 0.000 1.084 427 D HN 0.289 nan 8.370 nan 0.000 0.495 428 Y N 0.426 120.715 120.300 -0.018 0.000 2.395 428 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 428 Y C 2.399 178.285 175.900 -0.025 0.000 1.123 428 Y CA 0.510 58.593 58.100 -0.028 0.000 1.227 428 Y CB 0.076 38.518 38.460 -0.029 0.000 1.012 428 Y HN 0.112 nan 8.280 nan 0.000 0.552 429 K N 1.081 121.548 120.400 0.112 0.000 2.032 429 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 429 K C 2.224 178.863 176.600 0.064 0.000 1.048 429 K CA 1.588 57.916 56.287 0.069 0.000 0.927 429 K CB -0.198 32.315 32.500 0.022 0.000 0.712 429 K HN 0.141 nan 8.250 nan 0.000 0.441 430 R N -0.013 120.495 120.500 0.014 0.000 2.083 430 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 430 R C 2.179 178.530 176.300 0.086 0.000 1.137 430 R CA 1.668 57.781 56.100 0.021 0.000 0.951 430 R CB -0.541 29.747 30.300 -0.019 0.000 0.851 430 R HN 0.248 nan 8.270 nan 0.000 0.434 431 L N 1.534 122.766 121.223 0.016 0.000 2.012 431 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 431 L C 1.776 178.570 176.870 -0.127 0.000 1.073 431 L CA 2.531 57.332 54.840 -0.065 0.000 0.748 431 L CB -0.937 41.068 42.059 -0.089 0.000 0.891 431 L HN 0.322 nan 8.230 nan 0.000 0.431 432 D N -2.194 118.184 120.400 -0.036 0.000 2.117 432 D HA -0.320 4.320 4.640 -0.000 0.000 0.197 432 D C 2.179 178.504 176.300 0.041 0.000 0.987 432 D CA 1.491 55.467 54.000 -0.041 0.000 0.829 432 D CB -0.355 40.455 40.800 0.017 0.000 0.961 432 D HN 0.505 nan 8.370 nan 0.000 0.460 433 Y N 0.791 121.105 120.300 0.024 0.000 2.128 433 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 433 Y C 1.982 178.032 175.900 0.250 0.000 1.154 433 Y CA 1.648 59.842 58.100 0.157 0.000 1.149 433 Y CB -0.345 38.220 38.460 0.174 0.000 0.976 433 Y HN 0.065 nan 8.280 nan 0.000 0.505 434 I N 0.135 120.923 120.570 0.364 0.000 2.179 434 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 434 I C 2.450 178.550 176.117 -0.029 0.000 1.088 434 I CA 1.708 63.156 61.300 0.246 0.000 1.357 434 I CB -0.538 37.596 38.000 0.224 0.000 1.051 434 I HN 0.336 nan 8.210 nan 0.000 0.409 435 Q N 0.334 119.989 119.800 -0.241 0.000 2.096 435 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 435 Q C 2.393 178.304 176.000 -0.150 0.000 0.982 435 Q CA 1.596 57.181 55.803 -0.363 0.000 0.850 435 Q CB -0.170 28.226 28.738 -0.569 0.000 0.901 435 Q HN 0.453 nan 8.270 nan 0.000 0.422 436 R N -0.631 119.793 120.500 -0.127 0.000 2.092 436 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 436 R C 1.938 178.137 176.300 -0.168 0.000 1.119 436 R CA 1.383 57.393 56.100 -0.150 0.000 0.970 436 R CB -0.175 29.992 30.300 -0.222 0.000 0.864 436 R HN 0.415 nan 8.270 nan 0.000 0.440 437 H N -0.086 118.914 119.070 -0.116 0.000 2.428 437 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 437 H C 1.911 177.233 175.328 -0.010 0.000 1.062 437 H CA 1.329 57.345 56.048 -0.052 0.000 1.350 437 H CB 0.074 29.822 29.762 -0.023 0.000 1.403 437 H HN 0.101 nan 8.280 nan 0.000 0.533 438 I N 0.176 120.748 120.570 0.004 0.000 2.315 438 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 438 I C 2.545 178.841 176.117 0.298 0.000 1.117 438 I CA 0.826 62.133 61.300 0.011 0.000 1.404 438 I CB -0.219 37.667 38.000 -0.189 0.000 1.071 438 I HN 0.313 nan 8.210 nan 0.000 0.419 439 A N 0.203 123.157 122.820 0.223 0.000 1.933 439 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 439 A C 2.353 180.057 177.584 0.200 0.000 1.175 439 A CA 2.372 54.599 52.037 0.316 0.000 0.628 439 A CB -1.017 18.128 19.000 0.242 0.000 0.814 439 A HN 0.377 nan 8.150 nan 0.000 0.444 440 T N 0.401 115.022 114.554 0.113 0.000 2.867 440 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 440 T C 1.750 176.519 174.700 0.114 0.000 1.057 440 T CA 1.233 63.370 62.100 0.061 0.000 1.136 440 T CB -0.314 68.551 68.868 -0.005 0.000 0.874 440 T HN 0.391 nan 8.240 nan 0.000 0.466 441 L N 0.823 122.176 121.223 0.216 0.000 2.056 441 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 441 L C 2.641 179.635 176.870 0.205 0.000 1.078 441 L CA 1.219 56.228 54.840 0.283 0.000 0.749 441 L CB -0.548 41.783 42.059 0.453 0.000 0.901 441 L HN 0.204 nan 8.230 nan 0.000 0.433 442 K N 1.201 121.687 120.400 0.144 0.000 2.020 442 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 442 K C 1.793 178.320 176.600 -0.123 0.000 1.050 442 K CA 1.939 58.120 56.287 -0.175 0.000 0.929 442 K CB -0.278 32.142 32.500 -0.132 0.000 0.714 442 K HN 0.312 nan 8.250 nan 0.000 0.443 443 E N -0.222 119.945 120.200 -0.055 0.000 2.110 443 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 443 E C 2.028 178.606 176.600 -0.036 0.000 0.988 443 E CA 1.465 57.826 56.400 -0.066 0.000 0.804 443 E CB -0.031 29.642 29.700 -0.046 0.000 0.745 443 E HN 0.323 nan 8.360 nan 0.000 0.458 444 S N 0.655 116.359 115.700 0.007 0.000 2.371 444 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 444 S C 2.047 176.663 174.600 0.027 0.000 1.029 444 S CA 0.590 58.805 58.200 0.025 0.000 0.978 444 S CB -0.121 63.114 63.200 0.058 0.000 0.833 444 S HN 0.164 nan 8.310 nan 0.000 0.466 445 I N 2.128 122.720 120.570 0.037 0.000 2.151 445 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 445 I C 2.071 178.180 176.117 -0.014 0.000 1.080 445 I CA 1.309 62.627 61.300 0.031 0.000 1.339 445 I CB -0.509 37.505 38.000 0.024 0.000 1.039 445 I HN 0.146 nan 8.210 nan 0.000 0.409 446 D N 0.774 121.140 120.400 -0.058 0.000 2.133 446 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 446 D C 2.142 178.417 176.300 -0.041 0.000 0.997 446 D CA 1.341 55.300 54.000 -0.069 0.000 0.840 446 D CB -0.324 40.412 40.800 -0.108 0.000 0.947 446 D HN 0.298 nan 8.370 nan 0.000 0.452 447 L N -0.977 120.229 121.223 -0.029 0.000 2.551 447 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 447 L C 1.573 178.441 176.870 -0.004 0.000 1.153 447 L CA 0.709 55.538 54.840 -0.017 0.000 0.851 447 L CB -0.048 42.003 42.059 -0.013 0.000 0.959 447 L HN 0.234 nan 8.230 nan 0.000 0.451 448 G N -1.051 107.752 108.800 0.004 0.000 2.184 448 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 448 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 448 G C 0.376 175.295 174.900 0.031 0.000 0.995 448 G CA 0.157 45.266 45.100 0.016 0.000 0.651 448 G HN 0.272 nan 8.290 nan 0.000 0.511 449 S N -0.046 115.677 115.700 0.038 0.000 2.558 449 S HA 0.264 4.734 4.470 -0.000 0.000 0.288 449 S C 1.016 175.656 174.600 0.067 0.000 1.318 449 S CA 0.544 58.776 58.200 0.053 0.000 1.056 449 S CB 0.669 63.907 63.200 0.064 0.000 0.853 449 S HN 0.400 nan 8.310 nan 0.000 0.505 450 N N 3.769 122.506 118.700 0.062 0.000 2.389 450 N HA 0.076 4.816 4.740 -0.000 0.000 0.237 450 N C -0.369 175.156 175.510 0.025 0.000 1.148 450 N CA -0.143 52.941 53.050 0.056 0.000 0.854 450 N CB -0.213 38.309 38.487 0.058 0.000 1.115 450 N HN 0.418 nan 8.380 nan 0.000 0.492 451 V N 1.063 121.012 119.914 0.058 0.000 2.572 451 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 451 V C 0.513 176.595 176.094 -0.021 0.000 1.039 451 V CA 0.414 62.724 62.300 0.017 0.000 1.055 451 V CB 1.235 33.146 31.823 0.146 0.000 0.969 451 V HN 0.334 nan 8.190 nan 0.000 0.482 452 Q N 5.018 124.519 119.800 -0.498 0.000 2.164 452 Q HA 0.382 4.722 4.340 -0.000 0.000 0.226 452 Q C 0.426 175.479 176.000 -1.578 0.000 0.813 452 Q CA 0.720 56.041 55.803 -0.804 0.000 0.978 452 Q CB 1.652 29.947 28.738 -0.739 0.000 1.149 452 Q HN 0.942 nan 8.270 nan 0.000 0.489 453 G N 0.090 108.026 108.800 -1.439 0.000 2.506 453 G HA2 0.423 4.383 3.960 -0.000 0.000 0.292 453 G HA3 0.423 4.383 3.960 -0.000 0.000 0.292 453 G C -2.434 172.239 174.900 -0.379 0.000 1.425 453 G CA -0.599 43.798 45.100 -1.171 0.000 0.788 453 G HN 0.001 nan 8.290 nan 0.000 0.490 454 Y N -0.187 119.789 120.300 -0.539 0.000 2.401 454 Y HA 0.726 5.276 4.550 -0.000 0.000 0.330 454 Y C -1.914 173.809 175.900 -0.295 0.000 1.071 454 Y CA -1.347 56.649 58.100 -0.173 0.000 1.049 454 Y CB 1.733 40.184 38.460 -0.015 0.000 1.239 454 Y HN 0.446 nan 8.280 nan 0.000 0.437 455 F N 4.979 124.661 119.950 -0.447 0.000 2.477 455 F HA 0.719 5.246 4.527 -0.000 0.000 0.335 455 F C 0.285 175.833 175.800 -0.420 0.000 1.130 455 F CA -0.832 57.004 58.000 -0.273 0.000 0.948 455 F CB 1.726 40.636 39.000 -0.150 0.000 1.154 455 F HN 0.696 nan 8.300 nan 0.000 0.439 456 A N 4.499 127.317 122.820 -0.004 0.000 2.450 456 A HA 0.082 4.402 4.320 -0.000 0.000 0.255 456 A C -0.568 177.137 177.584 0.202 0.000 1.096 456 A CA -0.432 51.674 52.037 0.116 0.000 0.778 456 A CB 0.229 19.380 19.000 0.252 0.000 1.031 456 A HN 0.909 nan 8.150 nan 0.000 0.494 457 W N 2.874 124.234 121.300 0.100 0.000 2.345 457 W HA 0.383 5.043 4.660 0.000 0.000 0.308 457 W C -0.617 176.018 176.519 0.192 0.000 1.273 457 W CA 0.416 57.848 57.345 0.145 0.000 1.243 457 W CB 0.510 30.096 29.460 0.210 0.000 1.260 457 W HN 0.917 nan 8.180 nan 0.000 0.509 458 S N 5.321 120.456 115.700 -0.942 0.000 3.817 458 S HA -0.223 4.247 4.470 -0.000 0.000 0.690 458 S C 0.890 175.317 174.600 -0.288 0.000 0.542 458 S CA 0.194 57.886 58.200 -0.846 0.000 1.437 458 S CB -1.459 61.320 63.200 -0.702 0.000 0.843 458 S HN 0.732 nan 8.310 nan 0.000 0.992 459 L N 1.662 122.772 121.223 -0.189 0.000 2.034 459 L HA -0.121 4.219 4.340 -0.000 0.000 0.217 459 L C 0.585 177.394 176.870 -0.101 0.000 1.077 459 L CA 2.047 56.845 54.840 -0.071 0.000 0.769 459 L CB -0.035 42.021 42.059 -0.005 0.000 0.890 459 L HN 0.656 nan 8.230 nan 0.000 0.435 460 L N -0.351 120.775 121.223 -0.162 0.000 2.370 460 L HA 0.337 4.677 4.340 -0.000 0.000 0.266 460 L C -0.710 176.081 176.870 -0.131 0.000 1.002 460 L CA -1.186 53.582 54.840 -0.121 0.000 0.818 460 L CB 1.611 43.609 42.059 -0.102 0.000 1.325 460 L HN -0.133 nan 8.230 nan 0.000 0.418 461 D N 2.957 123.306 120.400 -0.085 0.000 2.493 461 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 461 D C -0.400 175.883 176.300 -0.028 0.000 1.142 461 D CA 0.612 54.578 54.000 -0.058 0.000 0.872 461 D CB 0.387 41.108 40.800 -0.130 0.000 1.173 461 D HN 0.662 nan 8.370 nan 0.000 0.467 462 N N 0.381 119.094 118.700 0.023 0.000 3.316 462 N HA 0.246 4.986 4.740 -0.000 0.000 0.300 462 N C -1.046 174.477 175.510 0.021 0.000 1.567 462 N CA -0.824 52.254 53.050 0.046 0.000 0.821 462 N CB 0.709 39.131 38.487 -0.109 0.000 1.748 462 N HN 0.187 nan 8.380 nan 0.000 0.603 463 F N 1.329 121.067 119.950 -0.354 0.000 2.466 463 F HA 0.167 4.694 4.527 -0.000 0.000 0.363 463 F C 0.588 175.928 175.800 -0.765 0.000 1.109 463 F CA -0.190 57.319 58.000 -0.818 0.000 1.161 463 F CB 0.561 39.028 39.000 -0.888 0.000 1.117 463 F HN 0.572 nan 8.300 nan 0.000 0.539 464 E N 7.287 126.883 120.200 -1.006 0.000 2.341 464 E HA 0.197 4.547 4.350 -0.000 0.000 0.279 464 E C -0.317 175.859 176.600 -0.708 0.000 1.395 464 E CA -0.155 55.810 56.400 -0.725 0.000 1.648 464 E CB -0.450 29.149 29.700 -0.168 0.000 1.524 464 E HN 0.746 nan 8.360 nan 0.000 0.462 465 W N -0.260 120.484 121.300 -0.927 0.000 2.338 465 W HA -0.500 4.160 4.660 -0.000 0.000 0.294 465 W C 1.434 177.795 176.519 -0.263 0.000 1.426 465 W CA 0.918 57.857 57.345 -0.678 0.000 1.387 465 W CB -1.821 27.180 29.460 -0.764 0.000 0.897 465 W HN 0.378 nan 8.180 nan 0.000 0.509 466 F N 1.532 121.703 119.950 0.368 0.000 2.126 466 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 466 F C 2.179 178.065 175.800 0.142 0.000 1.096 466 F CA 2.886 61.127 58.000 0.401 0.000 1.255 466 F CB -0.767 38.553 39.000 0.534 0.000 0.997 466 F HN 0.166 nan 8.300 nan 0.000 0.479 467 A N 0.353 123.149 122.820 -0.041 0.000 2.121 467 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 467 A C 1.941 179.312 177.584 -0.355 0.000 1.154 467 A CA 1.297 53.222 52.037 -0.187 0.000 0.679 467 A CB -1.588 17.451 19.000 0.065 0.000 0.795 467 A HN 0.907 nan 8.150 nan 0.000 0.458 468 G N -0.893 107.519 108.800 -0.648 0.000 2.583 468 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 468 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 468 G C 0.328 174.768 174.900 -0.768 0.000 1.203 468 G CA 0.589 45.130 45.100 -0.933 0.000 0.987 468 G HN 0.576 nan 8.290 nan 0.000 0.554 469 F N 2.468 122.338 119.950 -0.133 0.000 2.692 469 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 469 F C 2.699 178.461 175.800 -0.065 0.000 1.114 469 F CA 1.247 59.202 58.000 -0.076 0.000 1.361 469 F CB 0.027 39.013 39.000 -0.023 0.000 1.063 469 F HN 0.531 nan 8.300 nan 0.000 0.550 470 T N -3.179 111.393 114.554 0.030 0.000 3.118 470 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 470 T C 0.524 175.243 174.700 0.030 0.000 1.139 470 T CA 0.504 62.620 62.100 0.027 0.000 1.085 470 T CB -0.202 68.662 68.868 -0.008 0.000 0.934 470 T HN 0.233 nan 8.240 nan 0.000 0.518 471 E N 0.763 120.989 120.200 0.044 0.000 2.246 471 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 471 E C -0.936 175.713 176.600 0.082 0.000 0.880 471 E CA -0.710 55.717 56.400 0.045 0.000 0.762 471 E CB 1.858 31.629 29.700 0.119 0.000 1.180 471 E HN 0.225 nan 8.360 nan 0.000 0.416 472 R N 2.705 123.206 120.500 0.002 0.000 2.215 472 R HA 0.229 4.569 4.340 -0.000 0.000 0.336 472 R C -0.210 176.082 176.300 -0.012 0.000 0.996 472 R CA -0.140 55.972 56.100 0.019 0.000 0.847 472 R CB 0.603 30.893 30.300 -0.016 0.000 1.127 472 R HN 0.623 nan 8.270 nan 0.000 0.465 473 Y N 0.597 120.902 120.300 0.010 0.000 2.449 473 Y HA 0.162 4.711 4.550 -0.000 0.000 0.254 473 Y C 1.690 177.560 175.900 -0.049 0.000 1.140 473 Y CA -0.104 58.017 58.100 0.036 0.000 1.272 473 Y CB 0.786 39.347 38.460 0.167 0.000 1.114 473 Y HN 0.700 nan 8.280 nan 0.000 0.525 474 G N 1.076 109.906 108.800 0.050 0.000 2.484 474 G HA2 0.103 4.063 3.960 -0.000 0.000 0.235 474 G HA3 0.103 4.063 3.960 -0.000 0.000 0.235 474 G C 1.162 176.077 174.900 0.025 0.000 1.282 474 G CA -0.107 44.986 45.100 -0.013 0.000 0.857 474 G HN 0.521 nan 8.290 nan 0.000 0.571 475 I N -0.452 120.132 120.570 0.023 0.000 3.059 475 I HA 0.183 4.353 4.170 -0.000 0.000 0.270 475 I C -0.038 176.109 176.117 0.050 0.000 1.238 475 I CA 0.115 61.445 61.300 0.050 0.000 1.478 475 I CB -0.108 37.934 38.000 0.071 0.000 1.097 475 I HN 0.038 nan 8.210 nan 0.000 0.455 476 V N 1.294 121.230 119.914 0.038 0.000 2.448 476 V HA 0.273 4.393 4.120 -0.000 0.000 0.295 476 V C -0.624 175.530 176.094 0.101 0.000 1.025 476 V CA -0.733 61.605 62.300 0.064 0.000 0.859 476 V CB 1.389 33.219 31.823 0.013 0.000 0.988 476 V HN 0.190 nan 8.190 nan 0.000 0.431 477 Y N 4.578 124.903 120.300 0.042 0.000 2.411 477 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 477 Y C -0.036 175.905 175.900 0.068 0.000 1.186 477 Y CA 0.278 58.417 58.100 0.064 0.000 1.381 477 Y CB 1.125 39.648 38.460 0.104 0.000 1.273 477 Y HN 0.393 nan 8.280 nan 0.000 0.546 478 V N 6.179 125.897 119.914 -0.327 0.000 2.407 478 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 478 V C -0.832 175.076 176.094 -0.310 0.000 1.018 478 V CA -0.977 61.200 62.300 -0.205 0.000 0.842 478 V CB 1.446 33.162 31.823 -0.179 0.000 0.996 478 V HN 0.689 nan 8.190 nan 0.000 0.426 479 D N 4.192 124.603 120.400 0.017 0.000 2.468 479 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 479 D C 1.307 177.594 176.300 -0.021 0.000 1.155 479 D CA -0.186 53.881 54.000 0.112 0.000 0.924 479 D CB 0.704 41.738 40.800 0.389 0.000 1.029 479 D HN 0.413 nan 8.370 nan 0.000 0.515 480 R N 2.256 122.679 120.500 -0.127 0.000 2.148 480 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 480 R C 1.162 177.404 176.300 -0.097 0.000 1.103 480 R CA 0.588 56.588 56.100 -0.167 0.000 0.983 480 R CB 0.113 30.223 30.300 -0.318 0.000 0.874 480 R HN 0.325 nan 8.270 nan 0.000 0.451 481 N N 0.595 119.267 118.700 -0.047 0.000 2.309 481 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 481 N C 0.486 175.994 175.510 -0.004 0.000 1.018 481 N CA 1.064 54.102 53.050 -0.020 0.000 0.876 481 N CB -0.100 38.392 38.487 0.007 0.000 0.972 481 N HN 0.236 nan 8.380 nan 0.000 0.434 482 N N 0.077 118.785 118.700 0.012 0.000 2.725 482 N HA 0.177 4.917 4.740 -0.000 0.000 0.285 482 N C -0.153 175.348 175.510 -0.014 0.000 1.353 482 N CA -0.040 53.018 53.050 0.012 0.000 0.805 482 N CB 0.082 38.597 38.487 0.046 0.000 1.114 482 N HN -0.078 nan 8.380 nan 0.000 0.441 483 N N 0.388 119.075 118.700 -0.021 0.000 2.761 483 N HA 0.191 4.931 4.740 -0.000 0.000 0.317 483 N C -0.988 174.495 175.510 -0.046 0.000 1.546 483 N CA -0.049 52.980 53.050 -0.035 0.000 1.015 483 N CB -0.250 38.216 38.487 -0.036 0.000 1.343 483 N HN 0.394 nan 8.380 nan 0.000 0.504 484 C N 0.273 119.541 119.300 -0.053 0.000 4.167 484 C HA -0.150 4.310 4.460 -0.000 0.000 0.302 484 C C 0.780 175.724 174.990 -0.077 0.000 1.384 484 C CA 0.237 59.212 59.018 -0.070 0.000 2.041 484 C CB -3.002 24.696 27.740 -0.070 0.000 1.303 484 C HN 0.411 nan 8.230 nan 0.000 0.718 485 T N 1.236 115.747 114.554 -0.072 0.000 2.888 485 T HA 0.266 4.616 4.350 -0.000 0.000 0.301 485 T C 0.546 175.097 174.700 -0.248 0.000 1.001 485 T CA 0.263 62.253 62.100 -0.183 0.000 1.147 485 T CB 0.496 69.241 68.868 -0.205 0.000 0.931 485 T HN 0.449 nan 8.240 nan 0.000 0.541 486 R N 1.957 122.261 120.500 -0.326 0.000 2.349 486 R HA 0.487 4.827 4.340 -0.000 0.000 0.299 486 R C -1.124 174.927 176.300 -0.414 0.000 1.027 486 R CA -0.259 55.702 56.100 -0.232 0.000 0.958 486 R CB 0.590 30.801 30.300 -0.149 0.000 1.047 486 R HN 0.620 nan 8.270 nan 0.000 0.468 487 Y N 1.787 122.134 120.300 0.078 0.000 2.354 487 Y HA 0.322 4.872 4.550 -0.000 0.000 0.330 487 Y C 0.082 176.004 175.900 0.037 0.000 1.011 487 Y CA -0.933 57.191 58.100 0.041 0.000 1.099 487 Y CB 1.567 40.036 38.460 0.015 0.000 1.179 487 Y HN 0.259 nan 8.280 nan 0.000 0.442 488 M N 4.281 123.965 119.600 0.141 0.000 2.260 488 M HA 0.085 4.565 4.480 -0.000 0.000 0.348 488 M C -0.090 176.251 176.300 0.067 0.000 1.342 488 M CA 0.725 56.073 55.300 0.080 0.000 1.040 488 M CB 0.384 33.010 32.600 0.043 0.000 1.810 488 M HN 0.652 nan 8.290 nan 0.000 0.453 489 K N 1.927 122.357 120.400 0.049 0.000 2.148 489 K HA 0.173 4.493 4.320 -0.000 0.000 0.239 489 K C 0.912 177.493 176.600 -0.031 0.000 1.018 489 K CA -0.912 55.373 56.287 -0.003 0.000 0.923 489 K CB 0.774 33.278 32.500 0.006 0.000 1.117 489 K HN 0.494 nan 8.250 nan 0.000 0.477 490 E N 0.792 120.922 120.200 -0.116 0.000 2.118 490 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 490 E C 1.980 178.574 176.600 -0.009 0.000 0.992 490 E CA 1.786 58.111 56.400 -0.124 0.000 0.804 490 E CB -0.283 29.180 29.700 -0.396 0.000 0.741 490 E HN 0.675 nan 8.360 nan 0.000 0.458 491 S N 1.271 116.962 115.700 -0.016 0.000 2.359 491 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 491 S C 2.296 176.990 174.600 0.157 0.000 1.035 491 S CA 1.337 59.590 58.200 0.088 0.000 1.018 491 S CB -0.409 62.829 63.200 0.063 0.000 0.876 491 S HN 0.286 nan 8.310 nan 0.000 0.448 492 A N 2.223 125.099 122.820 0.093 0.000 1.933 492 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 492 A C 2.263 179.889 177.584 0.069 0.000 1.175 492 A CA 1.604 53.688 52.037 0.079 0.000 0.628 492 A CB -0.599 18.430 19.000 0.048 0.000 0.814 492 A HN 0.595 nan 8.150 nan 0.000 0.444 493 K N -2.010 118.433 120.400 0.073 0.000 2.148 493 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 493 K C 1.756 178.409 176.600 0.089 0.000 1.050 493 K CA 1.461 57.785 56.287 0.062 0.000 0.942 493 K CB -0.227 32.307 32.500 0.058 0.000 0.724 493 K HN 0.742 nan 8.250 nan 0.000 0.446 494 W N 1.482 122.775 121.300 -0.012 0.000 2.409 494 W HA -0.075 4.585 4.660 -0.000 0.000 0.299 494 W C 1.364 177.879 176.519 -0.006 0.000 1.203 494 W CA 0.968 58.308 57.345 -0.008 0.000 1.298 494 W CB -0.141 29.307 29.460 -0.019 0.000 1.127 494 W HN -0.099 nan 8.180 nan 0.000 0.528 495 L N 1.023 122.233 121.223 -0.022 0.000 2.083 495 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 495 L C 2.641 179.383 176.870 -0.212 0.000 1.083 495 L CA 2.017 56.727 54.840 -0.216 0.000 0.752 495 L CB -0.962 41.100 42.059 0.005 0.000 0.899 495 L HN -0.007 nan 8.230 nan 0.000 0.433 496 K N 0.587 120.911 120.400 -0.126 0.000 2.009 496 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 496 K C 2.079 178.577 176.600 -0.169 0.000 1.049 496 K CA 1.992 58.212 56.287 -0.110 0.000 0.929 496 K CB -0.174 32.288 32.500 -0.062 0.000 0.714 496 K HN 0.286 nan 8.250 nan 0.000 0.440 497 E N -0.307 119.767 120.200 -0.211 0.000 2.058 497 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 497 E C 1.930 178.322 176.600 -0.347 0.000 0.997 497 E CA 1.484 57.737 56.400 -0.244 0.000 0.801 497 E CB -0.278 29.284 29.700 -0.230 0.000 0.746 497 E HN 0.444 nan 8.360 nan 0.000 0.450 498 F N 1.841 121.340 119.950 -0.751 0.000 2.075 498 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 498 F C 2.057 177.531 175.800 -0.543 0.000 1.113 498 F CA 1.818 59.319 58.000 -0.832 0.000 1.218 498 F CB -0.302 37.852 39.000 -1.409 0.000 0.984 498 F HN 0.021 nan 8.300 nan 0.000 0.472 499 N N -0.235 118.273 118.700 -0.319 0.000 2.244 499 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 499 N C 1.740 177.104 175.510 -0.244 0.000 1.016 499 N CA 1.969 54.855 53.050 -0.274 0.000 0.866 499 N CB -0.662 37.767 38.487 -0.097 0.000 0.980 499 N HN 0.529 nan 8.380 nan 0.000 0.430 500 T N -3.078 111.347 114.554 -0.216 0.000 3.069 500 T HA 0.376 4.726 4.350 -0.000 0.000 0.252 500 T C 0.848 175.451 174.700 -0.162 0.000 1.053 500 T CA -0.232 61.776 62.100 -0.153 0.000 0.964 500 T CB 0.205 69.006 68.868 -0.112 0.000 1.005 500 T HN 0.094 nan 8.240 nan 0.000 0.532 501 A N 1.153 123.838 122.820 -0.225 0.000 3.091 501 A HA 0.716 5.036 4.320 -0.000 0.000 0.264 501 A C 0.533 178.008 177.584 -0.182 0.000 1.673 501 A CA 0.003 51.925 52.037 -0.191 0.000 1.362 501 A CB -1.303 17.569 19.000 -0.215 0.000 1.137 501 A HN 0.929 nan 8.150 nan 0.000 0.617 502 K N 0.000 120.318 120.400 -0.137 0.000 2.780 502 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 502 K CA 0.000 nan 56.287 nan 0.000 0.838 502 K CB 0.000 nan 32.500 nan 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543