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 1ck7_1_A DATA FIRST_RESID 31 DATA SEQUENCE PSPIIKFPGD VAPKTDKELA VQYLNTFYGC PKESCNLFVL KDTLKKMQKF DATA SEQUENCE FGLPQTGDLD QNTIETMRKP RCGNPDVANY NFFPRKPKWD KNQITYRIIG DATA SEQUENCE YTPDLDPETV DDAFARAFQV WSDVTPLRFS RIHDGEADIM INFGRWEHGD DATA SEQUENCE GYPFDGKDGL LAHAFAPGTG VGGDSHFDDD ELWTLGEGQV VRVKYGNADG DATA SEQUENCE EYcKFPFLFN GKEYNScTDT GRSDGFLWcS TTYNFEKDGK YGFcPHEALF DATA SEQUENCE TMGGNAEGQP cKFPFRFQGT SYDScTTEGR TDGYRWcGTT EDYDRDKKYG DATA SEQUENCE FcPETAMSTV GGNSEGAPcV FPFTFLGNKY EScTSAGRSD GKMWcATTAN DATA SEQUENCE YDDDRKWGFc PDQGYSLFLV AAHAFGHAMG LEHSQDPGAL MAPIYTYTKN DATA SEQUENCE FRLSQDDIKG IQELYGASPX XXXXXXXXXX LGPVTPEICK QDIVFDGIAQ DATA SEQUENCE IRGEIFFFKD RFIWRTVTPR DKPMGPLLVA TFWPELPEKI DAVYEAPQEE DATA SEQUENCE KAVFFAGNEY WIYSASTLER GYPKPLTSLG LPPDVQRVDA AFNWSKNKKT DATA SEQUENCE YIFAGDKFWR YNEVKKKMDP GFPKLIADAW NAIPDNLDAV VDLQGGGHSY DATA SEQUENCE FFKGAYYLKL ENQSLKSVKF GSIKSDWLGC 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.348 177.300 0.080 0.000 1.155 31 P CA 0.000 63.134 63.100 0.056 0.000 0.800 31 P CB 0.000 31.733 31.700 0.056 0.000 0.726 32 S N 0.142 115.894 115.700 0.088 0.000 2.188 32 S HA 0.421 4.891 4.470 0.000 0.000 0.261 32 S C -2.819 171.839 174.600 0.098 0.000 0.745 32 S CA -1.093 57.175 58.200 0.114 0.000 0.907 32 S CB 0.149 63.414 63.200 0.108 0.000 1.276 32 S HN 0.574 nan 8.310 nan 0.000 0.393 33 P HA 0.701 nan 4.420 nan 0.000 0.290 33 P C -0.710 176.643 177.300 0.088 0.000 1.275 33 P CA -0.586 62.557 63.100 0.073 0.000 0.841 33 P CB 0.809 32.536 31.700 0.045 0.000 1.042 34 I N 2.685 123.288 120.570 0.055 0.000 2.499 34 I HA 0.414 4.584 4.170 0.000 0.000 0.296 34 I C 0.388 176.504 176.117 -0.002 0.000 0.992 34 I CA -0.526 60.802 61.300 0.046 0.000 1.297 34 I CB 0.621 38.641 38.000 0.034 0.000 1.410 34 I HN 0.351 nan 8.210 nan 0.000 0.507 35 I N 3.538 124.082 120.570 -0.044 0.000 3.195 35 I HA 0.453 4.623 4.170 0.000 0.000 0.313 35 I C -1.670 174.328 176.117 -0.199 0.000 1.237 35 I CA -1.024 60.178 61.300 -0.163 0.000 0.963 35 I CB 2.084 39.908 38.000 -0.292 0.000 1.278 35 I HN 0.500 nan 8.210 nan 0.000 0.460 36 K N 2.939 123.210 120.400 -0.215 0.000 2.213 36 K HA 0.475 4.795 4.320 0.000 0.000 0.270 36 K C -1.853 174.570 176.600 -0.295 0.000 1.002 36 K CA -0.442 55.761 56.287 -0.141 0.000 0.868 36 K CB 1.015 33.480 32.500 -0.058 0.000 1.093 36 K HN 0.502 nan 8.250 nan 0.000 0.454 37 F N 5.277 125.059 119.950 -0.279 0.000 2.404 37 F HA 0.270 4.797 4.527 0.000 0.000 0.345 37 F C -1.541 174.239 175.800 -0.034 0.000 1.110 37 F CA -2.221 55.553 58.000 -0.376 0.000 1.130 37 F CB 0.873 39.204 39.000 -1.115 0.000 1.129 37 F HN 0.483 nan 8.300 nan 0.000 0.500 38 P HA 0.035 nan 4.420 nan 0.000 0.260 38 P C 0.457 177.963 177.300 0.343 0.000 1.172 38 P CA 0.578 63.821 63.100 0.239 0.000 0.760 38 P CB 0.242 32.067 31.700 0.207 0.000 0.773 39 G N 1.845 110.771 108.800 0.210 0.000 2.272 39 G HA2 -0.213 3.748 3.960 0.000 0.000 0.280 39 G HA3 -0.213 3.748 3.960 0.000 0.000 0.280 39 G C -0.201 174.840 174.900 0.235 0.000 1.067 39 G CA -0.039 45.162 45.100 0.169 0.000 0.902 39 G HN 0.672 nan 8.290 nan 0.000 0.500 40 D N -0.552 120.007 120.400 0.264 0.000 2.268 40 D HA 0.546 5.186 4.640 0.000 0.000 0.249 40 D C 0.852 177.274 176.300 0.203 0.000 1.008 40 D CA -0.036 54.147 54.000 0.305 0.000 0.939 40 D CB 1.735 42.710 40.800 0.293 0.000 1.170 40 D HN 0.687 nan 8.370 nan 0.000 0.468 41 V N 0.917 120.955 119.914 0.207 0.000 2.387 41 V HA 0.663 4.783 4.120 0.000 0.000 0.260 41 V C 0.670 176.840 176.094 0.127 0.000 1.054 41 V CA -1.137 61.255 62.300 0.153 0.000 0.967 41 V CB -0.112 31.807 31.823 0.160 0.000 1.036 41 V HN 0.634 nan 8.190 nan 0.000 0.481 42 A N 7.468 130.349 122.820 0.102 0.000 2.555 42 A HA 0.481 4.801 4.320 0.000 0.000 0.233 42 A C -1.210 176.421 177.584 0.078 0.000 1.060 42 A CA -0.393 51.692 52.037 0.081 0.000 0.759 42 A CB -0.520 18.519 19.000 0.065 0.000 0.995 42 A HN 0.926 nan 8.150 nan 0.000 0.506 43 P HA 0.321 nan 4.420 nan 0.000 0.281 43 P C -0.986 176.346 177.300 0.054 0.000 1.249 43 P CA -0.553 62.581 63.100 0.056 0.000 0.810 43 P CB 0.743 32.470 31.700 0.044 0.000 1.008 44 K N 1.110 121.543 120.400 0.054 0.000 2.234 44 K HA 0.257 4.577 4.320 0.000 0.000 0.282 44 K C 0.695 177.322 176.600 0.045 0.000 1.039 44 K CA -0.152 56.169 56.287 0.056 0.000 0.928 44 K CB 0.638 33.178 32.500 0.067 0.000 1.039 44 K HN 0.572 nan 8.250 nan 0.000 0.470 45 T N -0.626 113.953 114.554 0.043 0.000 2.898 45 T HA 0.036 4.386 4.350 0.000 0.000 0.301 45 T C 0.891 175.612 174.700 0.035 0.000 1.049 45 T CA -0.477 61.644 62.100 0.035 0.000 1.095 45 T CB 0.582 69.470 68.868 0.033 0.000 0.976 45 T HN 0.386 nan 8.240 nan 0.000 0.539 46 D N 1.595 122.010 120.400 0.025 0.000 2.191 46 D HA -0.160 4.480 4.640 0.000 0.000 0.190 46 D C 1.795 178.112 176.300 0.028 0.000 1.007 46 D CA 1.650 55.661 54.000 0.019 0.000 0.865 46 D CB -0.177 40.629 40.800 0.009 0.000 0.929 46 D HN 0.549 nan 8.370 nan 0.000 0.447 47 K N 0.818 121.237 120.400 0.032 0.000 1.985 47 K HA -0.095 4.225 4.320 0.000 0.000 0.210 47 K C 2.083 178.716 176.600 0.054 0.000 1.047 47 K CA 1.137 57.448 56.287 0.040 0.000 0.932 47 K CB -0.342 32.180 32.500 0.036 0.000 0.716 47 K HN 0.232 nan 8.250 nan 0.000 0.439 48 E N 0.030 120.263 120.200 0.054 0.000 2.114 48 E HA -0.248 4.102 4.350 0.000 0.000 0.199 48 E C 1.903 178.552 176.600 0.081 0.000 1.008 48 E CA 1.432 57.871 56.400 0.064 0.000 0.810 48 E CB -0.266 29.469 29.700 0.060 0.000 0.739 48 E HN 0.144 nan 8.360 nan 0.000 0.456 49 L N 0.882 122.152 121.223 0.078 0.000 2.027 49 L HA -0.106 4.234 4.340 0.000 0.000 0.206 49 L C 2.215 179.169 176.870 0.141 0.000 1.074 49 L CA 2.098 56.999 54.840 0.102 0.000 0.745 49 L CB -0.740 41.359 42.059 0.068 0.000 0.898 49 L HN 0.040 nan 8.230 nan 0.000 0.433 50 A N -0.465 122.415 122.820 0.100 0.000 1.849 50 A HA -0.204 4.116 4.320 0.000 0.000 0.217 50 A C 2.238 179.931 177.584 0.182 0.000 1.202 50 A CA 2.755 54.862 52.037 0.117 0.000 0.629 50 A CB -1.425 17.611 19.000 0.061 0.000 0.834 50 A HN 0.343 nan 8.150 nan 0.000 0.447 51 V N -0.060 119.934 119.914 0.132 0.000 2.277 51 V HA -0.406 3.714 4.120 0.000 0.000 0.253 51 V C 2.729 178.908 176.094 0.141 0.000 1.067 51 V CA 2.610 64.986 62.300 0.126 0.000 1.047 51 V CB -1.081 30.796 31.823 0.091 0.000 0.649 51 V HN 0.718 nan 8.190 nan 0.000 0.447 52 Q N -1.586 118.297 119.800 0.139 0.000 2.124 52 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 52 Q C 2.200 178.282 176.000 0.136 0.000 0.977 52 Q CA 2.169 58.039 55.803 0.112 0.000 0.850 52 Q CB -0.205 28.599 28.738 0.110 0.000 0.901 52 Q HN 0.785 nan 8.270 nan 0.000 0.429 53 Y N 0.400 120.786 120.300 0.142 0.000 2.163 53 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 53 Y C 1.847 177.954 175.900 0.345 0.000 1.136 53 Y CA 1.430 59.709 58.100 0.298 0.000 1.147 53 Y CB 0.006 38.658 38.460 0.321 0.000 0.987 53 Y HN 0.074 nan 8.280 nan 0.000 0.509 54 L N 0.035 121.553 121.223 0.492 0.000 2.046 54 L HA -0.263 4.077 4.340 0.000 0.000 0.208 54 L C 2.337 179.368 176.870 0.267 0.000 1.077 54 L CA 1.650 56.762 54.840 0.453 0.000 0.747 54 L CB -0.767 41.466 42.059 0.290 0.000 0.896 54 L HN 0.305 nan 8.230 nan 0.000 0.432 55 N N -0.188 118.597 118.700 0.141 0.000 2.166 55 N HA -0.147 4.593 4.740 0.000 0.000 0.186 55 N C 1.644 177.118 175.510 -0.061 0.000 1.019 55 N CA 2.009 55.089 53.050 0.051 0.000 0.856 55 N CB -0.012 38.499 38.487 0.041 0.000 0.993 55 N HN 0.199 nan 8.380 nan 0.000 0.426 56 T N -1.012 113.409 114.554 -0.222 0.000 2.901 56 T HA 0.111 4.461 4.350 0.000 0.000 0.252 56 T C 0.944 175.241 174.700 -0.672 0.000 1.035 56 T CA 0.772 62.534 62.100 -0.564 0.000 1.142 56 T CB -0.137 68.122 68.868 -1.014 0.000 0.869 56 T HN 0.165 nan 8.240 nan 0.000 0.442 57 F N -1.048 118.737 119.950 -0.275 0.000 2.704 57 F HA 0.402 4.929 4.527 0.000 0.000 0.304 57 F C 1.050 176.443 175.800 -0.679 0.000 1.094 57 F CA -0.598 57.088 58.000 -0.524 0.000 1.275 57 F CB 0.200 38.718 39.000 -0.802 0.000 1.073 57 F HN 0.114 nan 8.300 nan 0.000 0.586 58 Y N -0.933 119.439 120.300 0.120 0.000 2.430 58 Y HA 0.458 5.008 4.550 0.000 0.000 0.254 58 Y C 1.968 177.911 175.900 0.072 0.000 1.088 58 Y CA 0.086 58.249 58.100 0.106 0.000 1.267 58 Y CB 0.680 39.226 38.460 0.144 0.000 1.204 58 Y HN 0.033 nan 8.280 nan 0.000 0.515 59 G N -0.377 108.511 108.800 0.148 0.000 2.254 59 G HA2 -0.312 3.648 3.960 0.000 0.000 0.225 59 G HA3 -0.312 3.648 3.960 0.000 0.000 0.225 59 G C 0.476 175.438 174.900 0.104 0.000 1.003 59 G CA -0.308 44.855 45.100 0.105 0.000 0.622 59 G HN 0.462 nan 8.290 nan 0.000 0.507 60 C N 4.289 123.671 119.300 0.138 0.000 2.601 60 C HA 0.546 5.006 4.460 0.000 0.000 0.405 60 C C -0.882 174.158 174.990 0.083 0.000 1.441 60 C CA -1.291 57.792 59.018 0.108 0.000 1.555 60 C CB -0.319 27.490 27.740 0.116 0.000 2.450 60 C HN 0.413 nan 8.230 nan 0.000 0.614 61 P HA 0.145 nan 4.420 nan 0.000 0.268 61 P C 0.233 177.564 177.300 0.052 0.000 1.208 61 P CA 0.153 63.284 63.100 0.052 0.000 0.777 61 P CB 0.492 32.218 31.700 0.043 0.000 0.875 62 K N 1.134 121.560 120.400 0.044 0.000 2.280 62 K HA -0.180 4.140 4.320 0.000 0.000 0.202 62 K C 1.737 178.361 176.600 0.041 0.000 1.047 62 K CA 1.391 57.704 56.287 0.043 0.000 0.942 62 K CB -0.194 32.327 32.500 0.035 0.000 0.739 62 K HN 0.423 nan 8.250 nan 0.000 0.457 63 E N 0.481 120.704 120.200 0.037 0.000 2.086 63 E HA -0.051 4.299 4.350 0.000 0.000 0.190 63 E C 1.500 178.124 176.600 0.040 0.000 0.975 63 E CA 1.236 57.656 56.400 0.033 0.000 0.813 63 E CB 0.084 29.800 29.700 0.026 0.000 0.768 63 E HN 0.293 nan 8.360 nan 0.000 0.457 64 S N -0.930 114.798 115.700 0.047 0.000 2.489 64 S HA 0.011 4.481 4.470 0.000 0.000 0.228 64 S C 0.999 175.641 174.600 0.069 0.000 0.995 64 S CA -0.062 58.172 58.200 0.057 0.000 0.934 64 S CB -0.654 62.583 63.200 0.062 0.000 0.771 64 S HN 0.219 nan 8.310 nan 0.000 0.522 65 C N 4.525 123.865 119.300 0.066 0.000 2.648 65 C HA 0.448 4.908 4.460 0.000 0.000 0.406 65 C C 0.599 175.630 174.990 0.068 0.000 1.406 65 C CA -0.322 58.739 59.018 0.071 0.000 1.610 65 C CB -1.702 26.080 27.740 0.069 0.000 2.451 65 C HN 0.831 nan 8.230 nan 0.000 0.608 66 N N 3.111 121.858 118.700 0.080 0.000 3.106 66 N HA 0.229 4.969 4.740 0.000 0.000 0.253 66 N C 0.062 175.627 175.510 0.092 0.000 1.506 66 N CA -0.827 52.273 53.050 0.083 0.000 0.876 66 N CB 0.123 38.664 38.487 0.090 0.000 1.452 66 N HN 0.118 nan 8.380 nan 0.000 0.542 67 L N -0.251 121.029 121.223 0.094 0.000 2.042 67 L HA 0.048 4.388 4.340 0.000 0.000 0.210 67 L C 2.073 178.992 176.870 0.082 0.000 1.076 67 L CA 1.604 56.492 54.840 0.079 0.000 0.749 67 L CB -1.552 40.554 42.059 0.079 0.000 0.893 67 L HN 0.668 nan 8.230 nan 0.000 0.432 68 F N 0.290 120.251 119.950 0.018 0.000 2.102 68 F HA -0.216 4.311 4.527 0.000 0.000 0.298 68 F C 2.410 178.221 175.800 0.019 0.000 1.105 68 F CA 1.875 59.885 58.000 0.017 0.000 1.239 68 F CB -0.165 38.844 39.000 0.015 0.000 0.991 68 F HN 0.003 nan 8.300 nan 0.000 0.474 69 V N -1.260 118.773 119.914 0.198 0.000 2.427 69 V HA -0.197 3.923 4.120 0.000 0.000 0.248 69 V C 2.160 178.266 176.094 0.020 0.000 1.051 69 V CA 1.659 64.030 62.300 0.117 0.000 1.048 69 V CB -1.239 30.663 31.823 0.131 0.000 0.666 69 V HN 0.397 nan 8.190 nan 0.000 0.456 70 L N 0.545 121.777 121.223 0.015 0.000 2.017 70 L HA -0.066 4.274 4.340 0.000 0.000 0.208 70 L C 2.649 179.488 176.870 -0.052 0.000 1.073 70 L CA 2.002 56.842 54.840 0.001 0.000 0.745 70 L CB -0.753 41.315 42.059 0.016 0.000 0.894 70 L HN 0.246 nan 8.230 nan 0.000 0.432 71 K N -0.423 119.909 120.400 -0.113 0.000 1.973 71 K HA -0.197 4.123 4.320 0.000 0.000 0.212 71 K C 1.943 178.442 176.600 -0.168 0.000 1.047 71 K CA 1.610 57.805 56.287 -0.153 0.000 0.937 71 K CB -1.145 31.218 32.500 -0.228 0.000 0.721 71 K HN 0.370 nan 8.250 nan 0.000 0.440 72 D N 1.132 121.382 120.400 -0.251 0.000 2.137 72 D HA -0.173 4.467 4.640 0.000 0.000 0.189 72 D C 1.891 178.131 176.300 -0.101 0.000 0.998 72 D CA 2.934 56.821 54.000 -0.188 0.000 0.839 72 D CB -0.348 40.336 40.800 -0.194 0.000 0.962 72 D HN 0.369 nan 8.370 nan 0.000 0.446 73 T N -0.553 113.962 114.554 -0.065 0.000 2.665 73 T HA -0.211 4.139 4.350 0.000 0.000 0.268 73 T C 2.522 177.144 174.700 -0.129 0.000 1.035 73 T CA 1.571 63.638 62.100 -0.055 0.000 1.151 73 T CB -0.988 67.889 68.868 0.015 0.000 0.862 73 T HN 0.209 nan 8.240 nan 0.000 0.438 74 L N 0.979 122.147 121.223 -0.092 0.000 1.991 74 L HA -0.227 4.113 4.340 0.000 0.000 0.221 74 L C 3.029 179.830 176.870 -0.114 0.000 1.079 74 L CA 2.155 56.940 54.840 -0.092 0.000 0.778 74 L CB -0.418 41.606 42.059 -0.059 0.000 0.893 74 L HN 0.300 nan 8.230 nan 0.000 0.437 75 K N -0.358 119.986 120.400 -0.094 0.000 2.074 75 K HA -0.260 4.060 4.320 0.000 0.000 0.209 75 K C 2.005 178.560 176.600 -0.075 0.000 1.048 75 K CA 1.967 58.213 56.287 -0.069 0.000 0.926 75 K CB -0.218 32.244 32.500 -0.064 0.000 0.713 75 K HN 0.393 nan 8.250 nan 0.000 0.444 76 K N 0.622 120.951 120.400 -0.118 0.000 2.097 76 K HA -0.113 4.207 4.320 0.000 0.000 0.206 76 K C 2.192 178.672 176.600 -0.201 0.000 1.049 76 K CA 1.286 57.503 56.287 -0.117 0.000 0.933 76 K CB -0.138 32.301 32.500 -0.102 0.000 0.717 76 K HN 0.177 nan 8.250 nan 0.000 0.442 77 M N 1.267 120.600 119.600 -0.446 0.000 2.123 77 M HA -0.196 4.284 4.480 0.000 0.000 0.263 77 M C 1.901 178.291 176.300 0.149 0.000 1.069 77 M CA 1.785 56.851 55.300 -0.389 0.000 1.133 77 M CB -0.152 32.224 32.600 -0.375 0.000 1.356 77 M HN 0.136 nan 8.290 nan 0.000 0.415 78 Q N 0.393 120.233 119.800 0.067 0.000 2.096 78 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 78 Q C 2.055 178.126 176.000 0.119 0.000 0.982 78 Q CA 2.471 58.345 55.803 0.119 0.000 0.850 78 Q CB -0.240 28.522 28.738 0.040 0.000 0.901 78 Q HN 0.550 nan 8.270 nan 0.000 0.422 79 K N 0.149 120.588 120.400 0.065 0.000 2.032 79 K HA -0.217 4.103 4.320 0.000 0.000 0.209 79 K C 1.814 178.445 176.600 0.051 0.000 1.048 79 K CA 1.494 57.810 56.287 0.049 0.000 0.927 79 K CB -0.338 32.182 32.500 0.034 0.000 0.712 79 K HN 0.150 nan 8.250 nan 0.000 0.441 80 F N 0.310 120.198 119.950 -0.104 0.000 2.171 80 F HA -0.081 4.446 4.527 0.000 0.000 0.300 80 F C 1.120 176.706 175.800 -0.355 0.000 1.090 80 F CA 1.352 59.197 58.000 -0.258 0.000 1.293 80 F CB -0.014 38.778 39.000 -0.346 0.000 1.013 80 F HN 0.007 nan 8.300 nan 0.000 0.486 81 F N 0.037 120.161 119.950 0.290 0.000 2.727 81 F HA 0.340 4.868 4.527 0.000 0.000 0.302 81 F C 1.809 177.637 175.800 0.048 0.000 1.097 81 F CA 0.459 58.563 58.000 0.173 0.000 1.330 81 F CB -0.027 39.087 39.000 0.190 0.000 1.084 81 F HN 0.096 nan 8.300 nan 0.000 0.578 82 G N 0.522 109.402 108.800 0.133 0.000 2.157 82 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 82 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 82 G C 0.323 175.271 174.900 0.080 0.000 0.979 82 G CA 0.076 45.221 45.100 0.075 0.000 0.650 82 G HN 0.272 nan 8.290 nan 0.000 0.529 83 L N 0.252 121.538 121.223 0.105 0.000 2.475 83 L HA 0.504 4.844 4.340 0.000 0.000 0.253 83 L C -1.553 175.343 176.870 0.043 0.000 1.198 83 L CA -2.268 52.612 54.840 0.066 0.000 0.814 83 L CB -0.127 41.970 42.059 0.064 0.000 1.134 83 L HN -0.125 nan 8.230 nan 0.000 0.478 84 P HA 0.034 nan 4.420 nan 0.000 0.267 84 P C -1.271 176.035 177.300 0.011 0.000 1.200 84 P CA -0.123 62.987 63.100 0.017 0.000 0.772 84 P CB 0.310 32.017 31.700 0.011 0.000 0.855 85 Q N 0.877 120.679 119.800 0.004 0.000 2.361 85 Q HA 0.421 4.761 4.340 0.000 0.000 0.250 85 Q C -0.078 175.912 176.000 -0.016 0.000 1.023 85 Q CA 0.266 56.065 55.803 -0.007 0.000 0.915 85 Q CB 0.589 29.322 28.738 -0.007 0.000 1.238 85 Q HN 0.348 nan 8.270 nan 0.000 0.451 86 T N 0.033 114.573 114.554 -0.024 0.000 2.889 86 T HA 0.453 4.803 4.350 0.000 0.000 0.315 86 T C 0.574 175.247 174.700 -0.045 0.000 1.291 86 T CA -0.155 61.926 62.100 -0.032 0.000 1.028 86 T CB 1.371 70.228 68.868 -0.020 0.000 1.235 86 T HN 0.563 nan 8.240 nan 0.000 0.491 87 G N 1.501 110.265 108.800 -0.060 0.000 2.623 87 G HA2 0.133 4.093 3.960 0.000 0.000 0.214 87 G HA3 0.133 4.093 3.960 0.000 0.000 0.214 87 G C 0.166 175.038 174.900 -0.047 0.000 1.138 87 G CA -0.027 45.030 45.100 -0.072 0.000 0.794 87 G HN 0.700 nan 8.290 nan 0.000 0.535 88 D N 0.204 120.583 120.400 -0.034 0.000 2.400 88 D HA 0.134 4.774 4.640 0.000 0.000 0.238 88 D C 0.278 176.566 176.300 -0.020 0.000 1.157 88 D CA 0.118 54.105 54.000 -0.021 0.000 0.889 88 D CB 1.415 42.207 40.800 -0.014 0.000 1.199 88 D HN -0.025 nan 8.370 nan 0.000 0.436 89 L N 2.840 124.054 121.223 -0.015 0.000 2.302 89 L HA 0.130 4.470 4.340 0.000 0.000 0.285 89 L C -0.034 176.826 176.870 -0.017 0.000 1.090 89 L CA -0.685 54.144 54.840 -0.020 0.000 0.866 89 L CB 0.155 42.204 42.059 -0.016 0.000 1.244 89 L HN 0.070 nan 8.230 nan 0.000 0.435 90 D N 2.409 122.798 120.400 -0.019 0.000 2.389 90 D HA 0.055 4.695 4.640 0.000 0.000 0.247 90 D C 1.052 177.342 176.300 -0.016 0.000 1.128 90 D CA -0.338 53.655 54.000 -0.013 0.000 0.884 90 D CB 1.010 41.806 40.800 -0.008 0.000 1.194 90 D HN 0.372 nan 8.370 nan 0.000 0.441 91 Q N 1.761 121.558 119.800 -0.005 0.000 2.315 91 Q HA -0.275 4.065 4.340 0.000 0.000 0.213 91 Q C 0.852 176.846 176.000 -0.009 0.000 0.994 91 Q CA 1.977 57.778 55.803 -0.002 0.000 0.906 91 Q CB -0.668 28.076 28.738 0.010 0.000 0.918 91 Q HN 0.631 nan 8.270 nan 0.000 0.427 92 N N -1.420 117.274 118.700 -0.011 0.000 2.415 92 N HA 0.022 4.762 4.740 0.000 0.000 0.174 92 N C 1.192 176.671 175.510 -0.052 0.000 1.048 92 N CA 0.778 53.817 53.050 -0.018 0.000 0.895 92 N CB -0.061 38.426 38.487 -0.000 0.000 1.036 92 N HN -0.001 nan 8.380 nan 0.000 0.449 93 T N 1.082 115.605 114.554 -0.052 0.000 2.833 93 T HA 0.026 4.376 4.350 0.000 0.000 0.269 93 T C 1.773 176.385 174.700 -0.148 0.000 1.054 93 T CA 0.786 62.835 62.100 -0.085 0.000 1.135 93 T CB -0.104 68.731 68.868 -0.055 0.000 0.869 93 T HN 0.222 nan 8.240 nan 0.000 0.466 94 I N 0.942 121.446 120.570 -0.110 0.000 2.400 94 I HA -0.060 4.110 4.170 0.000 0.000 0.248 94 I C 2.796 178.834 176.117 -0.131 0.000 1.109 94 I CA 1.030 62.259 61.300 -0.119 0.000 1.425 94 I CB -0.319 37.643 38.000 -0.064 0.000 1.094 94 I HN 0.377 nan 8.210 nan 0.000 0.425 95 E N 0.844 120.986 120.200 -0.098 0.000 2.204 95 E HA -0.192 4.158 4.350 0.000 0.000 0.195 95 E C 1.706 178.218 176.600 -0.146 0.000 0.990 95 E CA 1.687 58.034 56.400 -0.090 0.000 0.821 95 E CB -0.096 29.579 29.700 -0.041 0.000 0.750 95 E HN 0.339 nan 8.360 nan 0.000 0.477 96 T N 1.863 116.295 114.554 -0.202 0.000 2.809 96 T HA -0.052 4.298 4.350 0.000 0.000 0.260 96 T C 1.737 176.176 174.700 -0.435 0.000 1.039 96 T CA 1.409 63.324 62.100 -0.309 0.000 1.141 96 T CB -0.164 68.500 68.868 -0.339 0.000 0.869 96 T HN 0.413 nan 8.240 nan 0.000 0.437 97 M N 0.021 119.303 119.600 -0.530 0.000 2.639 97 M HA 0.325 4.805 4.480 0.000 0.000 0.220 97 M C 1.414 177.545 176.300 -0.283 0.000 1.155 97 M CA 0.718 55.531 55.300 -0.812 0.000 1.003 97 M CB -0.057 31.674 32.600 -1.449 0.000 1.725 97 M HN -0.088 nan 8.290 nan 0.000 0.489 98 R N 1.080 121.474 120.500 -0.177 0.000 2.397 98 R HA 0.277 4.617 4.340 0.000 0.000 0.241 98 R C -0.258 176.004 176.300 -0.064 0.000 0.914 98 R CA 0.014 56.068 56.100 -0.076 0.000 1.071 98 R CB 0.637 30.891 30.300 -0.076 0.000 1.116 98 R HN 0.413 nan 8.270 nan 0.000 0.524 99 K N 2.004 122.351 120.400 -0.088 0.000 2.201 99 K HA 0.291 4.611 4.320 0.000 0.000 0.278 99 K C -2.506 174.067 176.600 -0.045 0.000 1.027 99 K CA -1.908 54.333 56.287 -0.077 0.000 0.909 99 K CB 1.118 33.545 32.500 -0.123 0.000 1.062 99 K HN -0.161 nan 8.250 nan 0.000 0.465 100 P HA -0.019 nan 4.420 nan 0.000 0.266 100 P C -0.645 176.597 177.300 -0.096 0.000 1.193 100 P CA 0.176 63.215 63.100 -0.101 0.000 0.770 100 P CB 0.524 32.139 31.700 -0.142 0.000 0.836 101 R N 1.198 121.602 120.500 -0.160 0.000 2.844 101 R HA 0.650 4.990 4.340 0.000 0.000 0.264 101 R C -0.989 175.208 176.300 -0.172 0.000 1.077 101 R CA -0.893 55.111 56.100 -0.161 0.000 0.953 101 R CB -0.174 29.983 30.300 -0.238 0.000 1.272 101 R HN 0.419 nan 8.270 nan 0.000 0.447 102 C N 0.229 119.444 119.300 -0.142 0.000 2.649 102 C HA 0.523 4.983 4.460 0.000 0.000 0.377 102 C C 1.976 177.033 174.990 0.111 0.000 1.321 102 C CA 0.662 59.654 59.018 -0.043 0.000 2.368 102 C CB 0.349 28.149 27.740 0.101 0.000 2.597 102 C HN 0.922 nan 8.230 nan 0.000 0.678 103 G N 2.422 111.305 108.800 0.139 0.000 2.623 103 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 103 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 103 G C 0.595 175.634 174.900 0.232 0.000 1.138 103 G CA -0.131 45.133 45.100 0.274 0.000 0.794 103 G HN 0.855 nan 8.290 nan 0.000 0.535 104 N N 1.589 120.331 118.700 0.069 0.000 2.479 104 N HA 0.154 4.894 4.740 0.000 0.000 0.257 104 N C -2.636 172.944 175.510 0.117 0.000 1.232 104 N CA -0.966 51.989 53.050 -0.158 0.000 0.920 104 N CB 1.086 39.227 38.487 -0.577 0.000 1.105 104 N HN 0.040 nan 8.380 nan 0.000 0.444 105 P HA 0.115 nan 4.420 nan 0.000 0.274 105 P C -0.089 177.201 177.300 -0.016 0.000 1.256 105 P CA -0.181 62.928 63.100 0.014 0.000 0.795 105 P CB 0.736 32.385 31.700 -0.085 0.000 1.038 106 D N -1.007 119.258 120.400 -0.225 0.000 2.338 106 D HA 0.037 4.677 4.640 0.000 0.000 0.208 106 D C 0.262 176.532 176.300 -0.051 0.000 0.997 106 D CA 0.704 54.541 54.000 -0.272 0.000 0.880 106 D CB 0.220 40.407 40.800 -1.021 0.000 0.980 106 D HN 0.060 nan 8.370 nan 0.000 0.509 107 V N 0.109 120.014 119.914 -0.015 0.000 2.513 107 V HA 0.615 4.735 4.120 0.000 0.000 0.299 107 V C -1.124 175.067 176.094 0.161 0.000 1.035 107 V CA -0.299 62.076 62.300 0.124 0.000 0.889 107 V CB 0.907 32.850 31.823 0.200 0.000 0.988 107 V HN 0.342 nan 8.190 nan 0.000 0.440 108 A N 4.698 127.668 122.820 0.249 0.000 1.677 108 A HA -0.182 4.138 4.320 0.000 0.000 0.219 108 A C 0.330 178.179 177.584 0.442 0.000 1.295 108 A CA 0.883 53.225 52.037 0.508 0.000 0.647 108 A CB -1.803 17.476 19.000 0.466 0.000 1.201 108 A HN 1.236 nan 8.150 nan 0.000 0.214 109 N N 1.743 120.476 118.700 0.056 0.000 2.744 109 N HA 0.322 5.062 4.740 0.000 0.000 0.290 109 N C -0.607 174.818 175.510 -0.142 0.000 1.206 109 N CA 0.240 53.285 53.050 -0.008 0.000 1.119 109 N CB -0.092 38.302 38.487 -0.155 0.000 1.449 109 N HN 0.576 nan 8.380 nan 0.000 0.514 110 Y N 0.712 121.212 120.300 0.334 0.000 2.685 110 Y HA 0.182 4.732 4.550 0.000 0.000 0.284 110 Y C -0.135 175.801 175.900 0.059 0.000 0.944 110 Y CA -0.964 57.163 58.100 0.045 0.000 1.107 110 Y CB -0.221 38.246 38.460 0.012 0.000 1.188 110 Y HN 0.298 nan 8.280 nan 0.000 0.635 111 N N 0.849 119.732 118.700 0.305 0.000 2.914 111 N HA 0.104 4.845 4.740 0.000 0.000 0.304 111 N C -0.042 175.741 175.510 0.455 0.000 1.727 111 N CA -0.687 52.542 53.050 0.297 0.000 0.986 111 N CB -0.464 38.108 38.487 0.141 0.000 1.297 111 N HN 0.412 nan 8.380 nan 0.000 0.490 112 F N 0.281 120.267 119.950 0.061 0.000 2.794 112 F HA -0.283 4.244 4.527 0.000 0.000 0.335 112 F C -1.211 174.550 175.800 -0.064 0.000 0.653 112 F CA 0.846 58.862 58.000 0.026 0.000 1.266 112 F CB -1.837 37.285 39.000 0.203 0.000 1.666 112 F HN 0.235 nan 8.300 nan 0.000 0.314 113 F N -0.442 119.512 119.950 0.006 0.000 2.572 113 F HA 0.913 5.440 4.527 0.000 0.000 0.342 113 F C -2.542 173.147 175.800 -0.186 0.000 1.064 113 F CA -3.029 54.916 58.000 -0.092 0.000 1.008 113 F CB -0.640 38.348 39.000 -0.021 0.000 1.303 113 F HN -0.293 nan 8.300 nan 0.000 0.492 114 P HA 0.215 nan 4.420 nan 0.000 0.271 114 P C 0.189 177.457 177.300 -0.054 0.000 1.226 114 P CA -0.312 62.687 63.100 -0.169 0.000 0.765 114 P CB 0.658 32.308 31.700 -0.083 0.000 0.835 115 R N 2.419 122.798 120.500 -0.201 0.000 2.200 115 R HA -0.099 4.241 4.340 0.000 0.000 0.234 115 R C 1.002 177.307 176.300 0.009 0.000 1.127 115 R CA 0.950 56.993 56.100 -0.095 0.000 0.989 115 R CB -0.383 29.830 30.300 -0.145 0.000 0.869 115 R HN 0.462 nan 8.270 nan 0.000 0.459 116 K N 2.779 123.168 120.400 -0.018 0.000 2.273 116 K HA 0.154 4.474 4.320 0.000 0.000 0.287 116 K C -2.482 174.089 176.600 -0.049 0.000 1.089 116 K CA -1.702 54.563 56.287 -0.037 0.000 0.909 116 K CB 1.237 33.707 32.500 -0.049 0.000 1.123 116 K HN -0.159 nan 8.250 nan 0.000 0.473 117 P HA 0.080 nan 4.420 nan 0.000 0.228 117 P C -1.071 176.117 177.300 -0.187 0.000 1.748 117 P CA 0.152 63.160 63.100 -0.154 0.000 0.909 117 P CB -0.256 31.336 31.700 -0.180 0.000 1.882 118 K N 0.090 120.389 120.400 -0.169 0.000 2.610 118 K HA 0.089 4.409 4.320 0.000 0.000 0.274 118 K C -1.191 175.449 176.600 0.067 0.000 1.049 118 K CA -0.671 55.557 56.287 -0.098 0.000 0.945 118 K CB 0.099 32.486 32.500 -0.188 0.000 1.313 118 K HN -0.079 nan 8.250 nan 0.000 0.463 119 W N 3.525 124.984 121.300 0.265 0.000 2.626 119 W HA -0.118 4.542 4.660 0.000 0.000 0.331 119 W C 0.671 177.293 176.519 0.171 0.000 1.076 119 W CA 0.227 57.672 57.345 0.168 0.000 1.239 119 W CB 0.341 29.816 29.460 0.024 0.000 1.129 119 W HN 0.593 nan 8.180 nan 0.000 0.557 120 D N 2.313 122.933 120.400 0.367 0.000 2.328 120 D HA 0.029 4.669 4.640 0.000 0.000 0.221 120 D C 0.175 176.567 176.300 0.154 0.000 1.072 120 D CA 0.602 54.728 54.000 0.210 0.000 0.850 120 D CB 0.230 41.109 40.800 0.133 0.000 0.922 120 D HN 0.393 nan 8.370 nan 0.000 0.516 121 K N -1.028 119.459 120.400 0.145 0.000 2.395 121 K HA 0.509 4.829 4.320 0.000 0.000 0.245 121 K C 0.190 176.716 176.600 -0.123 0.000 1.017 121 K CA -0.813 55.468 56.287 -0.010 0.000 0.852 121 K CB 1.092 33.547 32.500 -0.076 0.000 1.311 121 K HN -0.405 nan 8.250 nan 0.000 0.452 122 N N -0.293 118.293 118.700 -0.190 0.000 2.159 122 N HA 0.001 4.742 4.740 0.000 0.000 0.217 122 N C -1.105 174.182 175.510 -0.371 0.000 1.223 122 N CA 0.132 53.012 53.050 -0.284 0.000 0.896 122 N CB 0.910 39.302 38.487 -0.158 0.000 1.064 122 N HN 0.599 nan 8.380 nan 0.000 0.518 123 Q N 1.443 121.035 119.800 -0.346 0.000 2.401 123 Q HA 0.355 4.695 4.340 0.000 0.000 0.260 123 Q C -1.189 174.557 176.000 -0.424 0.000 1.034 123 Q CA -0.303 55.285 55.803 -0.358 0.000 0.737 123 Q CB 0.699 29.303 28.738 -0.223 0.000 1.227 123 Q HN 0.072 nan 8.270 nan 0.000 0.488 124 I N 2.861 123.068 120.570 -0.605 0.000 2.525 124 I HA 0.405 4.575 4.170 0.000 0.000 0.301 124 I C 0.494 176.409 176.117 -0.337 0.000 0.992 124 I CA -0.657 60.282 61.300 -0.603 0.000 1.162 124 I CB 1.830 39.287 38.000 -0.906 0.000 1.332 124 I HN 0.580 nan 8.210 nan 0.000 0.458 125 T N 2.202 116.596 114.554 -0.266 0.000 2.940 125 T HA 0.719 5.069 4.350 0.000 0.000 0.288 125 T C -0.824 173.847 174.700 -0.048 0.000 1.033 125 T CA -0.605 61.404 62.100 -0.152 0.000 1.033 125 T CB 1.878 70.642 68.868 -0.174 0.000 1.079 125 T HN 0.538 nan 8.240 nan 0.000 0.496 126 Y N -0.974 119.227 120.300 -0.164 0.000 2.562 126 Y HA 0.820 5.370 4.550 0.000 0.000 0.345 126 Y C -0.819 175.042 175.900 -0.065 0.000 1.045 126 Y CA -1.645 56.393 58.100 -0.103 0.000 1.028 126 Y CB 1.626 40.041 38.460 -0.075 0.000 1.297 126 Y HN 0.953 nan 8.280 nan 0.000 0.463 127 R N 2.959 123.481 120.500 0.038 0.000 2.513 127 R HA 0.684 5.024 4.340 0.000 0.000 0.301 127 R C -1.892 174.461 176.300 0.088 0.000 0.968 127 R CA -0.668 55.412 56.100 -0.034 0.000 0.872 127 R CB 1.280 31.565 30.300 -0.024 0.000 1.177 127 R HN 0.913 nan 8.270 nan 0.000 0.444 128 I N 6.715 127.337 120.570 0.087 0.000 2.301 128 I HA 0.141 4.311 4.170 0.000 0.000 0.292 128 I C 0.787 176.938 176.117 0.057 0.000 1.046 128 I CA -0.088 61.254 61.300 0.070 0.000 1.282 128 I CB 1.256 39.271 38.000 0.025 0.000 1.409 128 I HN 0.732 nan 8.210 nan 0.000 0.484 129 I N 4.449 125.068 120.570 0.082 0.000 2.729 129 I HA 0.154 4.324 4.170 0.000 0.000 0.256 129 I C 1.462 177.680 176.117 0.168 0.000 1.115 129 I CA 0.334 61.706 61.300 0.121 0.000 1.446 129 I CB -0.009 38.069 38.000 0.129 0.000 1.176 129 I HN 0.600 nan 8.210 nan 0.000 0.446 130 G N -0.947 107.972 108.800 0.197 0.000 2.410 130 G HA2 0.524 4.484 3.960 0.000 0.000 0.330 130 G HA3 0.524 4.484 3.960 0.000 0.000 0.330 130 G C -1.583 173.532 174.900 0.359 0.000 1.142 130 G CA -0.075 45.223 45.100 0.329 0.000 0.902 130 G HN -0.089 nan 8.290 nan 0.000 0.491 131 Y N -1.112 119.390 120.300 0.336 0.000 2.659 131 Y HA 0.670 5.220 4.550 0.000 0.000 0.333 131 Y C 0.718 176.328 175.900 -0.483 0.000 1.064 131 Y CA -0.564 57.579 58.100 0.073 0.000 1.141 131 Y CB 2.619 41.153 38.460 0.123 0.000 1.316 131 Y HN 0.587 nan 8.280 nan 0.000 0.509 132 T N 1.875 116.034 114.554 -0.658 0.000 2.888 132 T HA 0.360 4.710 4.350 0.000 0.000 0.284 132 T C -2.199 172.394 174.700 -0.178 0.000 1.017 132 T CA -2.509 59.227 62.100 -0.606 0.000 1.022 132 T CB 1.276 69.687 68.868 -0.761 0.000 1.013 132 T HN 0.375 nan 8.240 nan 0.000 0.465 133 P HA 0.121 nan 4.420 nan 0.000 0.236 133 P C 0.565 177.847 177.300 -0.030 0.000 1.177 133 P CA 0.480 63.556 63.100 -0.040 0.000 0.773 133 P CB 0.241 31.928 31.700 -0.021 0.000 0.878 134 D N -0.236 120.153 120.400 -0.019 0.000 2.269 134 D HA 0.011 4.651 4.640 0.000 0.000 0.208 134 D C 0.860 177.159 176.300 -0.001 0.000 0.963 134 D CA 0.905 54.910 54.000 0.007 0.000 0.864 134 D CB 0.073 40.900 40.800 0.045 0.000 0.936 134 D HN 0.266 nan 8.370 nan 0.000 0.505 135 L N 1.234 122.441 121.223 -0.025 0.000 2.354 135 L HA 0.258 4.598 4.340 0.000 0.000 0.264 135 L C 0.046 176.904 176.870 -0.020 0.000 1.008 135 L CA -1.237 53.593 54.840 -0.017 0.000 0.819 135 L CB 2.102 44.144 42.059 -0.029 0.000 1.339 135 L HN -0.149 nan 8.230 nan 0.000 0.420 136 D N 1.034 121.436 120.400 0.003 0.000 2.372 136 D HA 0.066 4.706 4.640 0.000 0.000 0.243 136 D C -2.114 174.161 176.300 -0.043 0.000 1.121 136 D CA -1.333 52.642 54.000 -0.042 0.000 0.898 136 D CB 1.333 42.129 40.800 -0.006 0.000 1.202 136 D HN 0.232 nan 8.370 nan 0.000 0.428 137 P HA -0.207 nan 4.420 nan 0.000 0.214 137 P C 1.137 178.504 177.300 0.111 0.000 1.163 137 P CA 1.305 64.344 63.100 -0.102 0.000 0.883 137 P CB 0.230 31.654 31.700 -0.460 0.000 0.788 138 E N -0.492 119.731 120.200 0.037 0.000 2.108 138 E HA -0.176 4.174 4.350 0.000 0.000 0.203 138 E C 2.044 178.709 176.600 0.107 0.000 1.022 138 E CA 2.134 58.584 56.400 0.084 0.000 0.823 138 E CB -0.783 28.940 29.700 0.039 0.000 0.744 138 E HN 0.306 nan 8.360 nan 0.000 0.456 139 T N 0.430 115.045 114.554 0.102 0.000 2.821 139 T HA -0.098 4.252 4.350 0.000 0.000 0.267 139 T C 2.068 176.780 174.700 0.020 0.000 1.046 139 T CA 0.891 63.053 62.100 0.103 0.000 1.139 139 T CB -0.129 68.823 68.868 0.141 0.000 0.871 139 T HN -0.023 nan 8.240 nan 0.000 0.454 140 V N 2.133 122.064 119.914 0.028 0.000 2.307 140 V HA -0.151 3.969 4.120 0.000 0.000 0.245 140 V C 2.307 178.323 176.094 -0.130 0.000 1.045 140 V CA 1.701 63.928 62.300 -0.121 0.000 1.024 140 V CB -0.557 31.294 31.823 0.047 0.000 0.651 140 V HN 0.419 nan 8.190 nan 0.000 0.449 141 D N -0.022 120.490 120.400 0.185 0.000 2.104 141 D HA -0.210 4.430 4.640 0.000 0.000 0.194 141 D C 1.974 178.400 176.300 0.211 0.000 0.994 141 D CA 1.642 55.816 54.000 0.290 0.000 0.830 141 D CB -0.509 40.505 40.800 0.358 0.000 0.959 141 D HN 0.419 nan 8.370 nan 0.000 0.452 142 D N 0.718 121.203 120.400 0.142 0.000 2.092 142 D HA -0.141 4.499 4.640 0.000 0.000 0.193 142 D C 2.005 178.369 176.300 0.107 0.000 0.994 142 D CA 1.700 55.779 54.000 0.133 0.000 0.828 142 D CB -0.187 40.675 40.800 0.104 0.000 0.963 142 D HN 0.091 nan 8.370 nan 0.000 0.450 143 A N -0.038 122.785 122.820 0.005 0.000 1.917 143 A HA -0.200 4.120 4.320 0.000 0.000 0.219 143 A C 2.233 179.844 177.584 0.045 0.000 1.182 143 A CA 1.389 53.427 52.037 0.001 0.000 0.633 143 A CB -1.084 17.798 19.000 -0.196 0.000 0.819 143 A HN 0.269 nan 8.150 nan 0.000 0.448 144 F N -0.039 119.920 119.950 0.015 0.000 2.113 144 F HA -0.040 4.487 4.527 0.000 0.000 0.297 144 F C 2.860 178.593 175.800 -0.112 0.000 1.103 144 F CA 0.397 58.342 58.000 -0.092 0.000 1.248 144 F CB -1.200 37.770 39.000 -0.051 0.000 0.999 144 F HN 0.273 nan 8.300 nan 0.000 0.475 145 A N 0.289 123.266 122.820 0.263 0.000 1.883 145 A HA -0.206 4.114 4.320 0.000 0.000 0.217 145 A C 2.410 180.144 177.584 0.250 0.000 1.186 145 A CA 1.632 53.838 52.037 0.282 0.000 0.624 145 A CB -0.751 18.441 19.000 0.319 0.000 0.822 145 A HN 0.274 nan 8.150 nan 0.000 0.444 146 R N -0.642 120.008 120.500 0.250 0.000 2.117 146 R HA -0.181 4.159 4.340 0.000 0.000 0.243 146 R C 2.416 178.928 176.300 0.353 0.000 1.143 146 R CA 1.341 57.627 56.100 0.310 0.000 0.968 146 R CB -0.530 29.956 30.300 0.310 0.000 0.863 146 R HN 0.552 nan 8.270 nan 0.000 0.444 147 A N 0.509 123.464 122.820 0.224 0.000 1.930 147 A HA -0.126 4.194 4.320 0.000 0.000 0.217 147 A C 1.821 179.474 177.584 0.115 0.000 1.175 147 A CA 1.048 53.075 52.037 -0.016 0.000 0.627 147 A CB -0.447 18.448 19.000 -0.176 0.000 0.815 147 A HN 0.156 nan 8.150 nan 0.000 0.443 148 F N 0.315 120.362 119.950 0.162 0.000 2.186 148 F HA -0.130 4.397 4.527 0.000 0.000 0.299 148 F C 2.628 178.514 175.800 0.143 0.000 1.090 148 F CA 1.344 59.308 58.000 -0.060 0.000 1.307 148 F CB -0.896 37.793 39.000 -0.518 0.000 1.019 148 F HN 0.311 nan 8.300 nan 0.000 0.489 149 Q N -0.148 119.854 119.800 0.336 0.000 2.152 149 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 149 Q C 2.341 178.467 176.000 0.209 0.000 0.985 149 Q CA 1.741 57.712 55.803 0.281 0.000 0.863 149 Q CB -0.555 28.325 28.738 0.238 0.000 0.904 149 Q HN 0.255 nan 8.270 nan 0.000 0.422 150 V N -0.409 119.568 119.914 0.104 0.000 2.370 150 V HA -0.288 3.832 4.120 0.000 0.000 0.252 150 V C 1.471 177.454 176.094 -0.185 0.000 1.068 150 V CA 2.172 64.394 62.300 -0.131 0.000 1.061 150 V CB -0.635 30.913 31.823 -0.458 0.000 0.656 150 V HN 0.488 nan 8.190 nan 0.000 0.455 151 W N -0.621 120.838 121.300 0.265 0.000 2.574 151 W HA 0.044 4.704 4.660 0.000 0.000 0.282 151 W C 2.739 179.420 176.519 0.270 0.000 1.197 151 W CA 0.580 58.090 57.345 0.276 0.000 1.376 151 W CB -0.606 29.048 29.460 0.323 0.000 1.091 151 W HN 0.005 nan 8.180 nan 0.000 0.569 152 S N 0.905 116.909 115.700 0.506 0.000 2.387 152 S HA -0.241 4.229 4.470 0.000 0.000 0.230 152 S C 1.127 175.859 174.600 0.221 0.000 1.035 152 S CA 1.895 60.288 58.200 0.322 0.000 1.014 152 S CB -0.643 62.733 63.200 0.294 0.000 0.836 152 S HN 0.224 nan 8.310 nan 0.000 0.466 153 D N 1.011 121.532 120.400 0.202 0.000 2.149 153 D HA -0.084 4.556 4.640 0.000 0.000 0.198 153 D C 1.678 178.058 176.300 0.132 0.000 0.990 153 D CA 1.376 55.460 54.000 0.140 0.000 0.839 153 D CB -0.289 40.576 40.800 0.108 0.000 0.948 153 D HN 0.517 nan 8.370 nan 0.000 0.460 154 V N -2.146 117.870 119.914 0.169 0.000 3.177 154 V HA 0.376 4.496 4.120 0.000 0.000 0.342 154 V C 0.313 176.519 176.094 0.187 0.000 1.379 154 V CA 0.235 62.631 62.300 0.161 0.000 1.191 154 V CB -0.388 31.536 31.823 0.168 0.000 1.167 154 V HN 0.125 nan 8.190 nan 0.000 0.471 155 T N -3.601 111.062 114.554 0.183 0.000 2.711 155 T HA 0.565 4.915 4.350 0.000 0.000 0.302 155 T C -3.113 171.645 174.700 0.097 0.000 1.373 155 T CA -0.744 61.455 62.100 0.165 0.000 1.000 155 T CB 1.729 70.730 68.868 0.221 0.000 1.483 155 T HN 0.008 nan 8.240 nan 0.000 0.499 156 P HA 0.406 nan 4.420 nan 0.000 0.254 156 P C -0.506 176.725 177.300 -0.115 0.000 1.620 156 P CA -0.339 62.757 63.100 -0.008 0.000 1.050 156 P CB -0.344 31.363 31.700 0.012 0.000 1.539 157 L N 1.354 122.476 121.223 -0.168 0.000 2.276 157 L HA 0.400 4.740 4.340 0.000 0.000 0.286 157 L C 0.728 177.314 176.870 -0.474 0.000 1.061 157 L CA -0.281 54.288 54.840 -0.451 0.000 0.807 157 L CB 0.841 42.548 42.059 -0.587 0.000 1.177 157 L HN -0.203 nan 8.230 nan 0.000 0.429 158 R N 4.037 124.184 120.500 -0.589 0.000 2.476 158 R HA 0.461 4.801 4.340 0.000 0.000 0.305 158 R C -1.282 174.724 176.300 -0.490 0.000 0.965 158 R CA -0.595 55.281 56.100 -0.372 0.000 0.867 158 R CB 1.243 31.445 30.300 -0.162 0.000 1.176 158 R HN 0.266 nan 8.270 nan 0.000 0.447 159 F N 0.696 120.538 119.950 -0.180 0.000 2.399 159 F HA 0.447 4.974 4.527 0.000 0.000 0.334 159 F C 0.596 176.377 175.800 -0.032 0.000 1.097 159 F CA -0.290 57.563 58.000 -0.245 0.000 1.076 159 F CB 1.663 40.287 39.000 -0.627 0.000 1.162 159 F HN 0.275 nan 8.300 nan 0.000 0.495 160 S N 2.425 118.183 115.700 0.096 0.000 2.536 160 S HA 0.483 4.953 4.470 0.000 0.000 0.287 160 S C -0.794 173.595 174.600 -0.353 0.000 1.101 160 S CA -1.060 57.119 58.200 -0.034 0.000 0.950 160 S CB 2.110 65.262 63.200 -0.080 0.000 1.056 160 S HN 0.567 nan 8.310 nan 0.000 0.481 161 R N 2.749 122.942 120.500 -0.511 0.000 2.202 161 R HA 0.431 4.771 4.340 0.000 0.000 0.334 161 R C -0.679 175.220 176.300 -0.668 0.000 1.036 161 R CA -0.419 55.100 56.100 -0.967 0.000 0.878 161 R CB -0.074 29.779 30.300 -0.745 0.000 1.067 161 R HN 0.812 nan 8.270 nan 0.000 0.457 162 I N 0.915 121.117 120.570 -0.614 0.000 2.460 162 I HA 0.340 4.510 4.170 0.000 0.000 0.298 162 I C -0.083 175.697 176.117 -0.562 0.000 0.989 162 I CA -0.747 60.270 61.300 -0.472 0.000 1.173 162 I CB 1.901 39.759 38.000 -0.237 0.000 1.338 162 I HN 0.632 nan 8.210 nan 0.000 0.456 163 H N 1.088 120.124 119.070 -0.057 0.000 2.592 163 H HA 0.282 4.838 4.556 0.000 0.000 0.265 163 H C -0.068 175.248 175.328 -0.019 0.000 0.955 163 H CA 0.161 56.191 56.048 -0.030 0.000 1.175 163 H CB 0.322 30.073 29.762 -0.018 0.000 1.433 163 H HN 0.650 nan 8.280 nan 0.000 0.537 164 D N -0.595 119.836 120.400 0.052 0.000 2.497 164 D HA 0.358 4.998 4.640 0.000 0.000 0.243 164 D C 0.680 176.986 176.300 0.011 0.000 1.039 164 D CA 0.281 54.303 54.000 0.036 0.000 1.052 164 D CB 2.081 42.904 40.800 0.038 0.000 1.344 164 D HN 0.374 nan 8.370 nan 0.000 0.553 165 G N 1.022 109.833 108.800 0.018 0.000 2.707 165 G HA2 -0.230 3.730 3.960 0.000 0.000 0.279 165 G HA3 -0.230 3.730 3.960 0.000 0.000 0.279 165 G C -0.016 174.893 174.900 0.014 0.000 1.345 165 G CA -0.227 44.882 45.100 0.016 0.000 0.912 165 G HN 0.553 nan 8.290 nan 0.000 0.563 166 E N 0.294 120.504 120.200 0.017 0.000 2.354 166 E HA 0.527 4.877 4.350 0.000 0.000 0.269 166 E C 0.714 177.320 176.600 0.009 0.000 1.036 166 E CA 0.521 56.937 56.400 0.026 0.000 0.876 166 E CB 1.367 31.089 29.700 0.037 0.000 1.009 166 E HN 0.948 nan 8.360 nan 0.000 0.416 167 A N 3.014 125.845 122.820 0.018 0.000 2.344 167 A HA 0.323 4.643 4.320 0.000 0.000 0.307 167 A C 0.318 177.915 177.584 0.021 0.000 1.151 167 A CA -0.504 51.528 52.037 -0.010 0.000 0.842 167 A CB 0.824 19.809 19.000 -0.025 0.000 1.350 167 A HN 0.532 nan 8.150 nan 0.000 0.459 168 D N -0.381 119.994 120.400 -0.042 0.000 2.097 168 D HA 0.019 4.659 4.640 0.000 0.000 0.197 168 D C 0.081 176.455 176.300 0.122 0.000 0.984 168 D CA 1.562 55.536 54.000 -0.043 0.000 0.826 168 D CB -0.008 40.526 40.800 -0.443 0.000 0.973 168 D HN 0.454 nan 8.370 nan 0.000 0.460 169 I N 1.392 122.004 120.570 0.070 0.000 2.411 169 I HA 0.200 4.370 4.170 0.000 0.000 0.284 169 I C -0.641 175.572 176.117 0.161 0.000 1.012 169 I CA -0.600 60.792 61.300 0.154 0.000 1.119 169 I CB 1.299 39.352 38.000 0.089 0.000 1.261 169 I HN -0.136 nan 8.210 nan 0.000 0.448 170 M N 7.037 126.740 119.600 0.173 0.000 2.188 170 M HA 0.497 4.977 4.480 0.000 0.000 0.357 170 M C -0.404 176.013 176.300 0.195 0.000 1.204 170 M CA -0.374 55.027 55.300 0.169 0.000 1.095 170 M CB 1.393 34.094 32.600 0.169 0.000 1.604 170 M HN 0.384 nan 8.290 nan 0.000 0.464 171 I N 2.804 123.464 120.570 0.151 0.000 2.362 171 I HA 0.359 4.529 4.170 0.000 0.000 0.289 171 I C -0.161 176.023 176.117 0.110 0.000 0.994 171 I CA -0.271 61.090 61.300 0.101 0.000 1.158 171 I CB 1.478 39.376 38.000 -0.170 0.000 1.315 171 I HN 0.719 nan 8.210 nan 0.000 0.451 172 N N 3.940 122.729 118.700 0.148 0.000 2.629 172 N HA 0.641 5.381 4.740 0.000 0.000 0.279 172 N C -1.689 173.809 175.510 -0.019 0.000 1.344 172 N CA -0.561 52.560 53.050 0.117 0.000 0.789 172 N CB 1.835 40.368 38.487 0.077 0.000 1.508 172 N HN 0.260 nan 8.380 nan 0.000 0.516 173 F N 0.085 120.117 119.950 0.136 0.000 2.477 173 F HA 0.656 5.183 4.527 0.000 0.000 0.335 173 F C 0.817 176.672 175.800 0.093 0.000 1.130 173 F CA -0.257 57.827 58.000 0.140 0.000 0.948 173 F CB 1.937 41.012 39.000 0.126 0.000 1.154 173 F HN 0.482 nan 8.300 nan 0.000 0.439 174 G N 2.968 111.874 108.800 0.178 0.000 3.022 174 G HA2 0.696 4.656 3.960 0.000 0.000 0.284 174 G HA3 0.696 4.656 3.960 0.000 0.000 0.284 174 G C -0.960 174.055 174.900 0.192 0.000 1.375 174 G CA -0.829 44.346 45.100 0.126 0.000 0.902 174 G HN 0.443 nan 8.290 nan 0.000 0.538 175 R N -1.903 118.731 120.500 0.223 0.000 3.067 175 R HA 0.370 4.710 4.340 0.000 0.000 0.222 175 R C 1.370 177.913 176.300 0.406 0.000 1.551 175 R CA -0.791 55.505 56.100 0.327 0.000 1.034 175 R CB 0.355 30.887 30.300 0.386 0.000 1.889 175 R HN 0.563 nan 8.270 nan 0.000 0.526 176 W N 1.408 122.843 121.300 0.225 0.000 2.256 176 W HA -0.227 4.433 4.660 0.000 0.000 0.334 176 W C 1.078 177.717 176.519 0.199 0.000 1.310 176 W CA 1.163 58.639 57.345 0.219 0.000 1.180 176 W CB -0.759 28.782 29.460 0.135 0.000 1.136 176 W HN 0.315 nan 8.180 nan 0.000 0.469 177 E N 0.964 121.400 120.200 0.394 0.000 2.001 177 E HA 0.033 4.383 4.350 0.000 0.000 0.279 177 E C 0.776 177.469 176.600 0.155 0.000 1.045 177 E CA -0.122 56.386 56.400 0.180 0.000 0.833 177 E CB -0.462 29.306 29.700 0.113 0.000 1.077 177 E HN 0.324 nan 8.360 nan 0.000 0.397 178 H N 2.873 121.919 119.070 -0.038 0.000 2.551 178 H HA 0.319 4.875 4.556 0.000 0.000 0.271 178 H C 0.979 176.286 175.328 -0.035 0.000 0.984 178 H CA 0.333 56.351 56.048 -0.049 0.000 1.164 178 H CB 0.641 30.317 29.762 -0.142 0.000 1.437 178 H HN 0.561 nan 8.280 nan 0.000 0.550 179 G N 1.890 110.592 108.800 -0.165 0.000 2.205 179 G HA2 -0.249 3.711 3.960 0.000 0.000 0.180 179 G HA3 -0.249 3.711 3.960 0.000 0.000 0.180 179 G C 0.194 174.994 174.900 -0.167 0.000 1.004 179 G CA 0.227 45.256 45.100 -0.119 0.000 0.670 179 G HN 0.545 nan 8.290 nan 0.000 0.496 180 D N -0.843 119.413 120.400 -0.241 0.000 2.500 180 D HA 0.441 5.081 4.640 0.000 0.000 0.217 180 D C 1.610 177.664 176.300 -0.410 0.000 1.159 180 D CA 0.575 54.416 54.000 -0.265 0.000 0.828 180 D CB -0.043 40.710 40.800 -0.079 0.000 1.039 180 D HN 1.502 nan 8.370 nan 0.000 0.512 181 G N -0.135 108.417 108.800 -0.413 0.000 2.138 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 181 G C -0.761 173.765 174.900 -0.623 0.000 0.998 181 G CA -0.392 44.394 45.100 -0.523 0.000 0.668 181 G HN 0.222 nan 8.290 nan 0.000 0.516 182 Y N 0.640 120.819 120.300 -0.202 0.000 2.787 182 Y HA 0.444 4.994 4.550 0.000 0.000 0.352 182 Y C -2.283 173.589 175.900 -0.047 0.000 1.027 182 Y CA -3.198 54.828 58.100 -0.122 0.000 1.219 182 Y CB 1.452 39.756 38.460 -0.261 0.000 1.110 182 Y HN -0.008 nan 8.280 nan 0.000 0.614 183 P HA -0.012 nan 4.420 nan 0.000 0.264 183 P C -0.342 177.087 177.300 0.215 0.000 1.193 183 P CA 0.393 63.581 63.100 0.148 0.000 0.763 183 P CB 0.380 32.185 31.700 0.176 0.000 0.810 184 F N 2.565 122.638 119.950 0.204 0.000 2.382 184 F HA 0.241 4.768 4.527 0.000 0.000 0.331 184 F C 0.961 176.542 175.800 -0.365 0.000 1.121 184 F CA -0.686 57.257 58.000 -0.094 0.000 1.183 184 F CB 0.233 39.090 39.000 -0.237 0.000 1.207 184 F HN 0.290 nan 8.300 nan 0.000 0.555 185 D N 0.089 120.278 120.400 -0.351 0.000 2.481 185 D HA 0.468 5.108 4.640 0.000 0.000 0.246 185 D C 0.564 176.176 176.300 -1.147 0.000 1.109 185 D CA -0.607 52.749 54.000 -1.074 0.000 0.845 185 D CB 0.959 41.523 40.800 -0.393 0.000 1.160 185 D HN 0.759 nan 8.370 nan 0.000 0.534 186 G N 2.439 110.161 108.800 -1.796 0.000 2.382 186 G HA2 -0.341 3.619 3.960 0.000 0.000 1.019 186 G HA3 -0.341 3.619 3.960 0.000 0.000 1.019 186 G C 0.235 174.902 174.900 -0.389 0.000 1.421 186 G CA 0.398 45.052 45.100 -0.744 0.000 0.846 186 G HN 0.869 nan 8.290 nan 0.000 0.502 187 K N 0.403 120.683 120.400 -0.200 0.000 2.527 187 K HA 0.215 4.535 4.320 0.000 0.000 0.278 187 K C 0.827 177.305 176.600 -0.203 0.000 0.981 187 K CA 0.752 56.925 56.287 -0.190 0.000 1.009 187 K CB 0.095 32.513 32.500 -0.136 0.000 0.895 187 K HN 0.689 nan 8.250 nan 0.000 0.493 188 D N 0.861 121.138 120.400 -0.204 0.000 3.841 188 D HA -0.242 4.398 4.640 0.000 0.000 0.276 188 D C 0.788 176.950 176.300 -0.230 0.000 2.088 188 D CA 1.616 55.516 54.000 -0.167 0.000 1.152 188 D CB -1.225 39.511 40.800 -0.106 0.000 0.944 188 D HN 0.902 nan 8.370 nan 0.000 1.144 189 G N -0.595 108.108 108.800 -0.161 0.000 2.622 189 G HA2 -0.309 3.651 3.960 0.000 0.000 0.307 189 G HA3 -0.309 3.651 3.960 0.000 0.000 0.307 189 G C 0.253 175.037 174.900 -0.193 0.000 1.226 189 G CA 0.652 45.678 45.100 -0.124 0.000 0.997 189 G HN 0.852 nan 8.290 nan 0.000 0.551 190 L N 1.683 122.806 121.223 -0.166 0.000 2.462 190 L HA 0.280 4.620 4.340 0.000 0.000 0.272 190 L C 1.776 178.393 176.870 -0.421 0.000 1.166 190 L CA -0.291 54.437 54.840 -0.188 0.000 0.880 190 L CB 0.281 42.297 42.059 -0.071 0.000 1.142 190 L HN 0.484 nan 8.230 nan 0.000 0.473 191 L N 2.816 123.784 121.223 -0.426 0.000 2.316 191 L HA 0.420 4.760 4.340 0.000 0.000 0.207 191 L C 0.828 177.460 176.870 -0.397 0.000 1.070 191 L CA 0.408 54.963 54.840 -0.475 0.000 0.820 191 L CB -0.055 41.702 42.059 -0.503 0.000 0.992 191 L HN 0.825 nan 8.230 nan 0.000 0.466 192 A N -0.577 122.005 122.820 -0.396 0.000 2.566 192 A HA 0.600 4.920 4.320 0.000 0.000 0.290 192 A C -1.583 175.891 177.584 -0.182 0.000 1.071 192 A CA -0.541 51.243 52.037 -0.422 0.000 0.658 192 A CB 1.034 19.722 19.000 -0.519 0.000 1.285 192 A HN 0.377 nan 8.150 nan 0.000 0.427 193 H N -1.099 117.888 119.070 -0.138 0.000 3.029 193 H HA 0.802 5.358 4.556 0.000 0.000 0.358 193 H C -0.816 174.254 175.328 -0.430 0.000 1.129 193 H CA -0.448 55.452 56.048 -0.247 0.000 1.230 193 H CB 1.557 31.185 29.762 -0.225 0.000 1.827 193 H HN 1.380 nan 8.280 nan 0.000 0.530 194 A N 3.015 125.634 122.820 -0.335 0.000 2.401 194 A HA 0.634 4.954 4.320 0.000 0.000 0.310 194 A C -1.618 175.696 177.584 -0.449 0.000 1.075 194 A CA -0.722 51.131 52.037 -0.306 0.000 0.746 194 A CB 1.354 20.326 19.000 -0.047 0.000 1.277 194 A HN 0.451 nan 8.150 nan 0.000 0.425 195 F N 1.203 121.063 119.950 -0.150 0.000 2.399 195 F HA 0.585 5.112 4.527 0.000 0.000 0.334 195 F C 1.099 176.859 175.800 -0.067 0.000 1.097 195 F CA 0.103 58.045 58.000 -0.097 0.000 1.076 195 F CB 1.696 40.696 39.000 -0.000 0.000 1.162 195 F HN 0.766 nan 8.300 nan 0.000 0.495 196 A N 4.069 126.927 122.820 0.063 0.000 2.448 196 A HA 0.378 4.698 4.320 0.000 0.000 0.239 196 A C -2.424 175.070 177.584 -0.150 0.000 1.080 196 A CA -1.223 50.722 52.037 -0.153 0.000 0.779 196 A CB -0.640 18.008 19.000 -0.587 0.000 1.026 196 A HN 0.453 nan 8.150 nan 0.000 0.499 197 P HA 0.393 nan 4.420 nan 0.000 0.264 197 P C 0.496 177.409 177.300 -0.645 0.000 1.193 197 P CA 1.115 63.503 63.100 -1.187 0.000 0.763 197 P CB 0.792 31.223 31.700 -2.115 0.000 0.810 198 G N 1.519 110.012 108.800 -0.511 0.000 2.364 198 G HA2 0.339 4.299 3.960 0.000 0.000 0.286 198 G HA3 0.339 4.299 3.960 0.000 0.000 0.286 198 G C -1.334 173.549 174.900 -0.027 0.000 1.241 198 G CA -0.437 44.552 45.100 -0.185 0.000 0.887 198 G HN 0.356 nan 8.290 nan 0.000 0.484 199 T N 0.299 114.838 114.554 -0.026 0.000 2.928 199 T HA 0.577 4.927 4.350 0.000 0.000 0.284 199 T C 1.417 176.141 174.700 0.040 0.000 1.008 199 T CA 1.272 63.384 62.100 0.019 0.000 1.057 199 T CB 0.893 69.749 68.868 -0.019 0.000 1.018 199 T HN 2.287 nan 8.240 nan 0.000 0.493 200 G N 1.310 110.149 108.800 0.066 0.000 2.793 200 G HA2 -0.336 3.624 3.960 0.000 0.000 0.334 200 G HA3 -0.336 3.624 3.960 0.000 0.000 0.334 200 G C 1.177 176.124 174.900 0.079 0.000 1.186 200 G CA 0.543 45.687 45.100 0.073 0.000 0.960 200 G HN 0.690 nan 8.290 nan 0.000 0.562 201 V N 3.718 123.668 119.914 0.060 0.000 3.380 201 V HA 0.323 4.443 4.120 0.000 0.000 0.268 201 V C 2.120 178.206 176.094 -0.014 0.000 1.168 201 V CA 1.289 63.530 62.300 -0.097 0.000 1.156 201 V CB -0.550 30.967 31.823 -0.510 0.000 0.785 201 V HN 1.151 nan 8.190 nan 0.000 0.487 202 G N -0.442 108.419 108.800 0.101 0.000 2.313 202 G HA2 0.401 4.361 3.960 0.000 0.000 0.250 202 G HA3 0.401 4.361 3.960 0.000 0.000 0.250 202 G C 1.155 176.200 174.900 0.242 0.000 1.281 202 G CA 0.516 45.704 45.100 0.146 0.000 0.917 202 G HN 0.874 nan 8.290 nan 0.000 0.501 203 G N 2.278 111.238 108.800 0.267 0.000 2.217 203 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 203 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 203 G C 0.270 175.361 174.900 0.319 0.000 0.990 203 G CA 0.268 45.612 45.100 0.407 0.000 0.627 203 G HN 0.774 nan 8.290 nan 0.000 0.522 204 D N 1.463 122.029 120.400 0.276 0.000 2.425 204 D HA 0.526 5.166 4.640 0.000 0.000 0.247 204 D C 0.222 176.565 176.300 0.071 0.000 1.147 204 D CA 0.648 54.768 54.000 0.201 0.000 0.879 204 D CB 1.182 42.099 40.800 0.195 0.000 1.179 204 D HN 0.193 nan 8.370 nan 0.000 0.456 205 S N 1.993 117.747 115.700 0.090 0.000 2.449 205 S HA 0.377 4.847 4.470 0.000 0.000 0.310 205 S C -0.494 174.098 174.600 -0.014 0.000 1.096 205 S CA -0.695 57.473 58.200 -0.052 0.000 1.095 205 S CB 0.998 64.279 63.200 0.136 0.000 1.007 205 S HN 0.369 nan 8.310 nan 0.000 0.474 206 H N 1.415 120.282 119.070 -0.338 0.000 2.489 206 H HA 0.479 5.035 4.556 0.000 0.000 0.343 206 H C -1.323 173.574 175.328 -0.719 0.000 1.086 206 H CA -0.764 55.108 56.048 -0.294 0.000 1.198 206 H CB 1.156 30.961 29.762 0.072 0.000 1.490 206 H HN 0.423 nan 8.280 nan 0.000 0.504 207 F N 0.877 120.665 119.950 -0.270 0.000 2.495 207 F HA 0.103 4.630 4.527 0.000 0.000 0.327 207 F C 0.435 176.141 175.800 -0.156 0.000 1.103 207 F CA -1.109 56.647 58.000 -0.406 0.000 0.949 207 F CB 1.142 39.549 39.000 -0.988 0.000 1.142 207 F HN 0.491 nan 8.300 nan 0.000 0.457 208 D N 2.282 122.561 120.400 -0.202 0.000 2.412 208 D HA -0.078 4.562 4.640 0.000 0.000 0.257 208 D C 0.709 177.202 176.300 0.322 0.000 1.217 208 D CA 0.606 54.425 54.000 -0.302 0.000 0.897 208 D CB 0.689 41.050 40.800 -0.732 0.000 1.132 208 D HN 0.542 nan 8.370 nan 0.000 0.493 209 D N 2.127 122.709 120.400 0.303 0.000 2.347 209 D HA -0.095 4.545 4.640 0.000 0.000 0.215 209 D C 0.436 176.857 176.300 0.201 0.000 0.976 209 D CA 0.413 54.635 54.000 0.370 0.000 0.884 209 D CB 0.317 41.296 40.800 0.299 0.000 0.915 209 D HN 0.417 nan 8.370 nan 0.000 0.526 210 D N 0.526 120.965 120.400 0.065 0.000 2.336 210 D HA -0.010 4.630 4.640 0.000 0.000 0.229 210 D C 0.490 176.726 176.300 -0.106 0.000 1.061 210 D CA 0.340 54.334 54.000 -0.011 0.000 0.875 210 D CB 0.320 41.089 40.800 -0.052 0.000 0.904 210 D HN 0.248 nan 8.370 nan 0.000 0.525 211 E N 0.374 120.479 120.200 -0.160 0.000 2.280 211 E HA 0.332 4.682 4.350 0.000 0.000 0.261 211 E C 0.015 176.364 176.600 -0.420 0.000 1.088 211 E CA -0.929 55.227 56.400 -0.408 0.000 0.915 211 E CB 1.651 30.820 29.700 -0.884 0.000 1.141 211 E HN 0.018 nan 8.360 nan 0.000 0.433 212 L N 0.315 121.274 121.223 -0.441 0.000 2.280 212 L HA 0.400 4.740 4.340 0.000 0.000 0.287 212 L C -1.280 175.350 176.870 -0.399 0.000 1.023 212 L CA -0.428 54.222 54.840 -0.317 0.000 0.819 212 L CB 0.499 42.434 42.059 -0.208 0.000 1.212 212 L HN 0.333 nan 8.230 nan 0.000 0.420 213 W N 5.294 126.576 121.300 -0.030 0.000 2.507 213 W HA 0.439 5.099 4.660 0.000 0.000 0.334 213 W C 0.768 177.246 176.519 -0.068 0.000 1.165 213 W CA -0.211 57.119 57.345 -0.025 0.000 1.460 213 W CB 0.612 30.062 29.460 -0.017 0.000 1.404 213 W HN 0.724 nan 8.180 nan 0.000 0.435 214 T N -0.846 113.734 114.554 0.043 0.000 2.893 214 T HA 0.376 4.726 4.350 0.000 0.000 0.279 214 T C 0.628 175.339 174.700 0.018 0.000 0.991 214 T CA -0.899 61.188 62.100 -0.023 0.000 0.950 214 T CB 1.003 69.801 68.868 -0.116 0.000 1.223 214 T HN 0.339 nan 8.240 nan 0.000 0.585 215 L N 0.502 121.699 121.223 -0.043 0.000 2.627 215 L HA 0.259 4.599 4.340 0.000 0.000 0.233 215 L C 1.837 178.731 176.870 0.041 0.000 1.144 215 L CA 0.976 55.819 54.840 0.005 0.000 0.892 215 L CB -0.916 41.113 42.059 -0.050 0.000 1.039 215 L HN 1.233 nan 8.230 nan 0.000 0.442 216 G N 0.166 108.922 108.800 -0.074 0.000 2.352 216 G HA2 -0.216 3.744 3.960 0.000 0.000 0.204 216 G HA3 -0.216 3.744 3.960 0.000 0.000 0.204 216 G C 0.531 175.002 174.900 -0.715 0.000 1.004 216 G CA -0.040 44.885 45.100 -0.291 0.000 0.648 216 G HN 0.495 nan 8.290 nan 0.000 0.491 217 E N 0.762 120.713 120.200 -0.416 0.000 2.585 217 E HA 0.504 4.854 4.350 0.000 0.000 0.206 217 E C 0.784 177.281 176.600 -0.172 0.000 1.007 217 E CA -0.029 56.166 56.400 -0.343 0.000 1.028 217 E CB 1.204 30.814 29.700 -0.151 0.000 1.087 217 E HN 1.561 nan 8.360 nan 0.000 0.455 218 G N 1.918 110.611 108.800 -0.178 0.000 2.357 218 G HA2 -0.169 3.791 3.960 0.000 0.000 0.643 218 G HA3 -0.169 3.791 3.960 0.000 0.000 0.643 218 G C -1.101 173.770 174.900 -0.049 0.000 1.358 218 G CA -1.040 44.002 45.100 -0.097 0.000 0.986 218 G HN 0.194 nan 8.290 nan 0.000 0.620 219 Q N -0.545 119.243 119.800 -0.020 0.000 2.315 219 Q HA 0.424 4.764 4.340 0.000 0.000 0.289 219 Q C -0.279 175.791 176.000 0.116 0.000 1.044 219 Q CA -0.197 55.614 55.803 0.013 0.000 0.920 219 Q CB 0.860 29.572 28.738 -0.044 0.000 1.214 219 Q HN 0.703 nan 8.270 nan 0.000 0.392 220 V N 5.718 125.633 119.914 0.002 0.000 2.347 220 V HA 0.359 4.479 4.120 0.000 0.000 0.280 220 V C -0.437 175.636 176.094 -0.036 0.000 1.021 220 V CA -0.559 61.666 62.300 -0.124 0.000 0.847 220 V CB 1.374 32.972 31.823 -0.375 0.000 0.990 220 V HN 0.652 nan 8.190 nan 0.000 0.444 221 V N 5.441 125.394 119.914 0.065 0.000 2.680 221 V HA 0.578 4.698 4.120 0.000 0.000 0.309 221 V C -0.119 176.136 176.094 0.268 0.000 1.052 221 V CA -0.968 61.428 62.300 0.160 0.000 0.908 221 V CB 2.236 34.208 31.823 0.248 0.000 1.001 221 V HN 0.859 nan 8.190 nan 0.000 0.431 222 R N 2.912 123.569 120.500 0.263 0.000 2.288 222 R HA 0.618 4.958 4.340 0.000 0.000 0.326 222 R C -0.929 175.437 176.300 0.111 0.000 0.959 222 R CA -0.393 55.870 56.100 0.271 0.000 0.834 222 R CB 1.440 31.876 30.300 0.226 0.000 1.157 222 R HN 0.584 nan 8.270 nan 0.000 0.470 223 V N 4.994 124.947 119.914 0.064 0.000 2.928 223 V HA -0.089 4.031 4.120 0.000 0.000 0.307 223 V C 1.188 177.279 176.094 -0.004 0.000 1.105 223 V CA 0.396 62.718 62.300 0.037 0.000 1.223 223 V CB 1.034 32.844 31.823 -0.022 0.000 0.930 223 V HN 0.811 nan 8.190 nan 0.000 0.499 224 K N 1.988 122.417 120.400 0.048 0.000 2.190 224 K HA 0.210 4.530 4.320 0.000 0.000 0.202 224 K C -0.148 176.228 176.600 -0.372 0.000 1.045 224 K CA 1.108 57.338 56.287 -0.095 0.000 0.976 224 K CB 0.226 32.882 32.500 0.259 0.000 0.849 224 K HN 0.650 nan 8.250 nan 0.000 0.468 225 Y N -1.802 118.572 120.300 0.123 0.000 2.829 225 Y HA 0.461 5.011 4.550 0.000 0.000 0.322 225 Y C 0.588 176.449 175.900 -0.065 0.000 1.357 225 Y CA -0.406 57.706 58.100 0.021 0.000 1.081 225 Y CB 1.216 39.653 38.460 -0.039 0.000 1.339 225 Y HN 0.303 nan 8.280 nan 0.000 0.469 226 G N 1.124 109.968 108.800 0.074 0.000 2.627 226 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 226 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 226 G C -0.177 174.576 174.900 -0.245 0.000 1.331 226 G CA -0.209 44.755 45.100 -0.227 0.000 0.891 226 G HN 1.161 nan 8.290 nan 0.000 0.539 227 N N 0.303 118.786 118.700 -0.361 0.000 2.515 227 N HA 0.409 5.149 4.740 0.000 0.000 0.191 227 N C 1.022 176.425 175.510 -0.179 0.000 1.182 227 N CA 1.564 54.497 53.050 -0.194 0.000 0.879 227 N CB 0.288 38.706 38.487 -0.115 0.000 0.984 227 N HN 1.697 nan 8.380 nan 0.000 0.453 228 A N -0.550 122.135 122.820 -0.225 0.000 2.594 228 A HA 0.108 4.428 4.320 0.000 0.000 0.292 228 A C 1.174 178.672 177.584 -0.143 0.000 1.026 228 A CA -0.331 51.611 52.037 -0.159 0.000 0.983 228 A CB -0.141 18.771 19.000 -0.146 0.000 1.233 228 A HN 0.216 nan 8.150 nan 0.000 0.519 229 D N 0.983 121.305 120.400 -0.130 0.000 2.149 229 D HA -0.206 4.434 4.640 0.000 0.000 0.194 229 D C 1.699 177.923 176.300 -0.127 0.000 1.001 229 D CA 2.116 56.047 54.000 -0.115 0.000 0.849 229 D CB 0.037 40.789 40.800 -0.080 0.000 0.939 229 D HN 0.432 nan 8.370 nan 0.000 0.449 230 G N -0.317 108.405 108.800 -0.131 0.000 2.511 230 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 230 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 230 G C 0.750 175.506 174.900 -0.240 0.000 1.133 230 G CA 0.029 45.029 45.100 -0.166 0.000 0.792 230 G HN 0.265 nan 8.290 nan 0.000 0.539 231 E N -0.815 119.261 120.200 -0.205 0.000 2.342 231 E HA 0.442 4.792 4.350 0.000 0.000 0.257 231 E C -0.858 175.638 176.600 -0.172 0.000 1.150 231 E CA -0.500 55.757 56.400 -0.238 0.000 0.926 231 E CB 0.481 30.107 29.700 -0.124 0.000 1.074 231 E HN 0.202 nan 8.360 nan 0.000 0.449 232 Y N -0.112 120.156 120.300 -0.054 0.000 2.335 232 Y HA 0.199 4.749 4.550 0.000 0.000 0.323 232 Y C 0.309 176.128 175.900 -0.135 0.000 1.224 232 Y CA -1.637 56.423 58.100 -0.067 0.000 1.241 232 Y CB 0.587 39.022 38.460 -0.041 0.000 1.235 232 Y HN 0.462 nan 8.280 nan 0.000 0.492 233 c N 2.084 120.657 118.600 -0.045 0.000 2.745 233 c HA 0.210 4.780 4.570 0.000 0.000 0.387 233 c C 0.547 174.388 174.090 -0.414 0.000 1.312 233 c CA -0.733 55.377 56.329 -0.366 0.000 2.204 233 c CB -0.224 41.837 42.510 -0.748 0.000 2.686 233 c HN 0.579 nan 8.230 nan 0.000 0.705 234 K N 1.268 121.458 120.400 -0.350 0.000 2.404 234 K HA 0.505 4.825 4.320 0.000 0.000 0.257 234 K C -1.465 175.122 176.600 -0.021 0.000 1.026 234 K CA -0.335 55.883 56.287 -0.115 0.000 0.951 234 K CB -0.395 32.143 32.500 0.063 0.000 1.203 234 K HN 0.427 nan 8.250 nan 0.000 0.446 235 F N 5.345 125.414 119.950 0.199 0.000 2.420 235 F HA 0.462 4.989 4.527 0.000 0.000 0.342 235 F C -1.458 174.421 175.800 0.132 0.000 1.113 235 F CA -2.215 55.883 58.000 0.162 0.000 1.059 235 F CB 0.928 39.980 39.000 0.086 0.000 1.128 235 F HN 0.422 nan 8.300 nan 0.000 0.475 236 P HA 0.349 nan 4.420 nan 0.000 0.276 236 P C -1.199 176.287 177.300 0.309 0.000 1.244 236 P CA -0.239 63.026 63.100 0.274 0.000 0.801 236 P CB 1.215 33.025 31.700 0.184 0.000 1.006 237 F N 0.078 120.090 119.950 0.103 0.000 2.576 237 F HA 0.632 5.159 4.527 0.000 0.000 0.313 237 F C -1.543 174.118 175.800 -0.233 0.000 1.078 237 F CA -1.834 56.087 58.000 -0.133 0.000 0.921 237 F CB 0.999 39.995 39.000 -0.007 0.000 1.232 237 F HN 0.125 nan 8.300 nan 0.000 0.459 238 L N 4.717 125.772 121.223 -0.280 0.000 2.272 238 L HA 0.661 5.001 4.340 0.000 0.000 0.289 238 L C -1.864 175.213 176.870 0.345 0.000 1.032 238 L CA -0.451 54.310 54.840 -0.131 0.000 0.810 238 L CB 1.057 42.882 42.059 -0.389 0.000 1.205 238 L HN 0.731 nan 8.230 nan 0.000 0.422 239 F N 5.784 125.907 119.950 0.288 0.000 2.536 239 F HA 0.449 4.976 4.527 0.000 0.000 0.322 239 F C 0.293 176.265 175.800 0.286 0.000 1.144 239 F CA -0.579 57.644 58.000 0.371 0.000 0.924 239 F CB 0.953 40.225 39.000 0.453 0.000 1.181 239 F HN 0.667 nan 8.300 nan 0.000 0.438 240 N N 4.327 122.723 118.700 -0.505 0.000 2.727 240 N HA -0.194 4.546 4.740 0.000 0.000 0.249 240 N C 0.906 176.345 175.510 -0.119 0.000 1.048 240 N CA 1.570 54.376 53.050 -0.407 0.000 0.714 240 N CB -1.179 36.978 38.487 -0.549 0.000 0.959 240 N HN 1.431 nan 8.380 nan 0.000 0.544 241 G N -1.614 107.154 108.800 -0.054 0.000 2.199 241 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 241 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 241 G C -0.002 174.855 174.900 -0.073 0.000 0.982 241 G CA 0.742 45.813 45.100 -0.049 0.000 0.632 241 G HN 0.615 nan 8.290 nan 0.000 0.529 242 K N 0.700 121.056 120.400 -0.074 0.000 2.422 242 K HA 0.503 4.823 4.320 0.000 0.000 0.251 242 K C -0.685 175.691 176.600 -0.373 0.000 0.933 242 K CA -0.621 55.500 56.287 -0.277 0.000 0.798 242 K CB 1.531 33.805 32.500 -0.377 0.000 1.238 242 K HN 0.262 nan 8.250 nan 0.000 0.428 243 E N 1.930 121.870 120.200 -0.434 0.000 2.266 243 E HA 0.193 4.543 4.350 0.000 0.000 0.277 243 E C -1.253 174.906 176.600 -0.734 0.000 1.018 243 E CA -0.493 55.655 56.400 -0.419 0.000 0.840 243 E CB 0.922 30.499 29.700 -0.205 0.000 1.082 243 E HN 0.317 nan 8.360 nan 0.000 0.395 244 Y N 1.371 121.278 120.300 -0.654 0.000 2.360 244 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 244 Y C 0.878 176.538 175.900 -0.400 0.000 1.039 244 Y CA -0.585 57.115 58.100 -0.666 0.000 1.109 244 Y CB 1.197 38.962 38.460 -1.158 0.000 1.201 244 Y HN 0.474 nan 8.280 nan 0.000 0.458 245 N N 1.208 119.802 118.700 -0.177 0.000 2.238 245 N HA 0.100 4.840 4.740 0.000 0.000 0.235 245 N C -0.806 174.231 175.510 -0.788 0.000 1.209 245 N CA 0.065 52.973 53.050 -0.236 0.000 0.879 245 N CB 0.804 39.184 38.487 -0.178 0.000 1.136 245 N HN 0.649 nan 8.380 nan 0.000 0.517 246 S N -1.205 114.071 115.700 -0.706 0.000 2.636 246 S HA 0.376 4.846 4.470 0.000 0.000 0.266 246 S C -0.669 173.936 174.600 0.008 0.000 1.147 246 S CA -0.718 57.014 58.200 -0.780 0.000 0.815 246 S CB 0.908 63.877 63.200 -0.384 0.000 1.119 246 S HN 0.071 nan 8.310 nan 0.000 0.470 247 c N 1.495 120.185 118.600 0.150 0.000 2.604 247 c HA 0.888 5.458 4.570 0.000 0.000 0.396 247 c C 0.913 174.973 174.090 -0.049 0.000 1.282 247 c CA -0.168 56.264 56.329 0.171 0.000 2.292 247 c CB 0.503 43.134 42.510 0.202 0.000 2.633 247 c HN 0.939 nan 8.230 nan 0.000 0.620 248 T N -0.055 114.324 114.554 -0.291 0.000 2.896 248 T HA 0.370 4.720 4.350 0.000 0.000 0.297 248 T C 0.109 174.631 174.700 -0.298 0.000 1.108 248 T CA -0.388 61.525 62.100 -0.312 0.000 1.004 248 T CB 1.272 69.833 68.868 -0.512 0.000 1.159 248 T HN 0.855 nan 8.240 nan 0.000 0.499 249 D N 1.764 122.125 120.400 -0.066 0.000 2.402 249 D HA 0.091 4.731 4.640 0.000 0.000 0.216 249 D C 0.342 176.710 176.300 0.113 0.000 1.128 249 D CA -0.178 53.883 54.000 0.102 0.000 0.833 249 D CB -0.024 40.844 40.800 0.112 0.000 0.971 249 D HN 0.381 nan 8.370 nan 0.000 0.503 250 T N 0.125 114.681 114.554 0.004 0.000 2.934 250 T HA 0.356 4.706 4.350 0.000 0.000 0.306 250 T C 1.442 176.233 174.700 0.151 0.000 1.042 250 T CA 1.706 63.860 62.100 0.089 0.000 1.145 250 T CB 0.805 69.723 68.868 0.084 0.000 0.982 250 T HN 0.508 nan 8.240 nan 0.000 0.544 251 G N 3.470 112.407 108.800 0.229 0.000 2.396 251 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 251 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 251 G C 0.469 175.447 174.900 0.130 0.000 1.069 251 G CA -0.179 45.058 45.100 0.228 0.000 0.633 251 G HN 0.641 nan 8.290 nan 0.000 0.517 252 R N 0.829 121.417 120.500 0.148 0.000 2.637 252 R HA 0.587 4.927 4.340 0.000 0.000 0.269 252 R C 1.607 177.983 176.300 0.126 0.000 1.089 252 R CA 0.505 56.683 56.100 0.130 0.000 1.177 252 R CB 1.006 31.444 30.300 0.229 0.000 1.091 252 R HN 0.513 nan 8.270 nan 0.000 0.540 253 S N -0.701 115.070 115.700 0.117 0.000 2.514 253 S HA -0.051 4.419 4.470 0.000 0.000 0.223 253 S C 0.607 175.277 174.600 0.116 0.000 1.046 253 S CA 0.096 58.357 58.200 0.101 0.000 0.914 253 S CB 0.123 63.369 63.200 0.076 0.000 0.807 253 S HN 0.631 nan 8.310 nan 0.000 0.497 254 D N 1.319 121.824 120.400 0.175 0.000 2.319 254 D HA 0.352 4.992 4.640 0.000 0.000 0.230 254 D C 1.367 177.752 176.300 0.141 0.000 1.094 254 D CA 0.475 54.602 54.000 0.212 0.000 0.856 254 D CB -0.602 40.425 40.800 0.377 0.000 0.915 254 D HN 0.470 nan 8.370 nan 0.000 0.517 255 G N -0.489 108.375 108.800 0.108 0.000 2.189 255 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 255 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 255 G C 0.046 174.941 174.900 -0.009 0.000 0.975 255 G CA 0.004 45.106 45.100 0.003 0.000 0.644 255 G HN 0.348 nan 8.290 nan 0.000 0.537 256 F N -0.057 120.000 119.950 0.178 0.000 2.459 256 F HA 0.576 5.103 4.527 0.000 0.000 0.346 256 F C 0.987 176.989 175.800 0.337 0.000 1.128 256 F CA -0.707 57.460 58.000 0.278 0.000 1.268 256 F CB 0.609 39.803 39.000 0.324 0.000 1.161 256 F HN -0.023 nan 8.300 nan 0.000 0.583 257 L N 3.722 125.256 121.223 0.518 0.000 2.399 257 L HA 0.335 4.675 4.340 0.000 0.000 0.266 257 L C -0.339 176.797 176.870 0.442 0.000 1.114 257 L CA -0.781 54.276 54.840 0.362 0.000 0.804 257 L CB 0.655 42.878 42.059 0.272 0.000 1.146 257 L HN 0.663 nan 8.230 nan 0.000 0.451 258 W N 2.054 123.365 121.300 0.018 0.000 3.005 258 W HA 0.624 5.284 4.660 0.000 0.000 0.343 258 W C -1.644 174.779 176.519 -0.161 0.000 1.243 258 W CA -1.419 55.822 57.345 -0.172 0.000 1.186 258 W CB 0.942 30.129 29.460 -0.455 0.000 1.453 258 W HN 0.822 nan 8.180 nan 0.000 0.575 259 c N 0.122 118.649 118.600 -0.120 0.000 3.288 259 c HA 0.820 5.390 4.570 0.000 0.000 0.318 259 c C 0.183 173.972 174.090 -0.502 0.000 1.356 259 c CA -0.304 55.675 56.329 -0.584 0.000 1.359 259 c CB 1.248 43.619 42.510 -0.232 0.000 1.688 259 c HN 0.912 nan 8.230 nan 0.000 0.467 260 S N 0.000 115.093 115.700 -1.011 0.000 2.690 260 S HA 0.572 5.042 4.470 0.000 0.000 0.291 260 S C 0.567 175.082 174.600 -0.142 0.000 1.138 260 S CA 0.178 58.253 58.200 -0.209 0.000 1.013 260 S CB 1.153 64.472 63.200 0.198 0.000 1.053 260 S HN 0.901 nan 8.310 nan 0.000 0.539 261 T N 1.268 115.817 114.554 -0.008 0.000 2.915 261 T HA 0.079 4.429 4.350 0.000 0.000 0.269 261 T C 1.060 175.785 174.700 0.043 0.000 1.071 261 T CA 1.470 63.568 62.100 -0.004 0.000 1.132 261 T CB -0.559 68.312 68.868 0.005 0.000 0.878 261 T HN 0.969 nan 8.240 nan 0.000 0.479 262 T N -2.109 112.500 114.554 0.091 0.000 2.907 262 T HA 0.488 4.838 4.350 0.000 0.000 0.290 262 T C 0.478 175.328 174.700 0.249 0.000 1.066 262 T CA -1.005 61.185 62.100 0.150 0.000 1.012 262 T CB 1.454 70.394 68.868 0.121 0.000 1.184 262 T HN 0.040 nan 8.240 nan 0.000 0.522 263 Y N 1.716 122.114 120.300 0.163 0.000 2.220 263 Y HA 0.207 4.757 4.550 0.000 0.000 0.291 263 Y C 1.280 177.344 175.900 0.274 0.000 1.129 263 Y CA 1.200 59.435 58.100 0.225 0.000 1.161 263 Y CB -0.111 38.439 38.460 0.150 0.000 0.997 263 Y HN 0.754 nan 8.280 nan 0.000 0.522 264 N N 0.796 119.703 118.700 0.345 0.000 2.602 264 N HA 0.039 4.779 4.740 0.000 0.000 0.238 264 N C 0.305 175.938 175.510 0.204 0.000 1.084 264 N CA -0.253 52.949 53.050 0.253 0.000 0.952 264 N CB -0.124 38.512 38.487 0.248 0.000 1.244 264 N HN 0.284 nan 8.380 nan 0.000 0.512 265 F N 2.220 122.254 119.950 0.139 0.000 2.186 265 F HA -0.052 4.475 4.527 0.000 0.000 0.299 265 F C 2.058 177.932 175.800 0.125 0.000 1.090 265 F CA 1.398 59.489 58.000 0.153 0.000 1.307 265 F CB 0.143 39.318 39.000 0.293 0.000 1.019 265 F HN 0.529 nan 8.300 nan 0.000 0.489 266 E N 0.096 120.421 120.200 0.207 0.000 2.070 266 E HA -0.328 4.022 4.350 0.000 0.000 0.197 266 E C 2.079 178.654 176.600 -0.042 0.000 1.004 266 E CA 1.823 58.270 56.400 0.078 0.000 0.805 266 E CB -0.059 29.703 29.700 0.102 0.000 0.744 266 E HN 0.343 nan 8.360 nan 0.000 0.451 267 K N 0.610 121.001 120.400 -0.015 0.000 2.029 267 K HA -0.088 4.232 4.320 0.000 0.000 0.205 267 K C 1.621 178.171 176.600 -0.083 0.000 1.042 267 K CA 1.847 58.115 56.287 -0.032 0.000 0.949 267 K CB -0.119 32.390 32.500 0.014 0.000 0.740 267 K HN -0.056 nan 8.250 nan 0.000 0.442 268 D N 0.114 120.464 120.400 -0.083 0.000 2.097 268 D HA -0.009 4.631 4.640 0.000 0.000 0.197 268 D C 1.061 177.225 176.300 -0.227 0.000 0.984 268 D CA 1.786 55.722 54.000 -0.106 0.000 0.826 268 D CB -0.489 40.287 40.800 -0.040 0.000 0.973 268 D HN 0.560 nan 8.370 nan 0.000 0.460 269 G N 0.863 109.368 108.800 -0.492 0.000 2.198 269 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 269 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 269 G C -0.081 174.527 174.900 -0.487 0.000 1.025 269 G CA 0.478 45.087 45.100 -0.818 0.000 0.769 269 G HN 0.321 nan 8.290 nan 0.000 0.507 270 K N -0.342 119.922 120.400 -0.227 0.000 2.206 270 K HA 0.728 5.048 4.320 0.000 0.000 0.264 270 K C -0.067 176.720 176.600 0.312 0.000 0.967 270 K CA -0.885 55.434 56.287 0.053 0.000 0.844 270 K CB 1.334 33.827 32.500 -0.010 0.000 1.099 270 K HN 0.534 nan 8.250 nan 0.000 0.441 271 Y N -1.179 119.170 120.300 0.082 0.000 2.728 271 Y HA 0.865 5.415 4.550 0.000 0.000 0.330 271 Y C -0.323 175.541 175.900 -0.059 0.000 1.234 271 Y CA -1.457 56.683 58.100 0.066 0.000 1.070 271 Y CB 1.095 39.580 38.460 0.041 0.000 1.300 271 Y HN 0.587 nan 8.280 nan 0.000 0.467 272 G N -0.182 108.475 108.800 -0.240 0.000 2.649 272 G HA2 0.543 4.503 3.960 0.000 0.000 0.290 272 G HA3 0.543 4.503 3.960 0.000 0.000 0.290 272 G C -2.378 172.398 174.900 -0.206 0.000 1.426 272 G CA -1.127 43.774 45.100 -0.331 0.000 0.794 272 G HN 0.482 nan 8.290 nan 0.000 0.483 273 F N 0.318 120.351 119.950 0.138 0.000 2.396 273 F HA 0.424 4.951 4.527 0.000 0.000 0.343 273 F C 1.010 176.996 175.800 0.309 0.000 1.104 273 F CA -0.457 57.697 58.000 0.257 0.000 1.161 273 F CB 1.107 40.189 39.000 0.137 0.000 1.146 273 F HN 0.333 nan 8.300 nan 0.000 0.522 274 c N 5.048 123.925 118.600 0.462 0.000 2.452 274 c HA 0.342 4.912 4.570 0.000 0.000 0.379 274 c C -1.995 172.390 174.090 0.492 0.000 1.275 274 c CA -1.589 54.971 56.329 0.385 0.000 2.056 274 c CB 0.027 42.709 42.510 0.288 0.000 2.506 274 c HN 0.480 nan 8.230 nan 0.000 0.560 275 P HA 0.066 nan 4.420 nan 0.000 0.267 275 P C -0.639 176.712 177.300 0.086 0.000 1.205 275 P CA 0.891 64.028 63.100 0.062 0.000 0.765 275 P CB 0.400 32.079 31.700 -0.036 0.000 0.828 276 H N 2.975 121.937 119.070 -0.181 0.000 3.154 276 H HA 0.031 4.587 4.556 0.000 0.000 0.330 276 H C 0.808 176.065 175.328 -0.118 0.000 1.033 276 H CA -0.310 55.700 56.048 -0.063 0.000 1.393 276 H CB 1.699 31.499 29.762 0.063 0.000 1.951 276 H HN 0.431 nan 8.280 nan 0.000 0.466 277 E N 2.732 122.777 120.200 -0.258 0.000 2.516 277 E HA -0.005 4.345 4.350 0.000 0.000 0.199 277 E C 1.096 177.720 176.600 0.041 0.000 1.069 277 E CA 0.680 57.008 56.400 -0.119 0.000 0.876 277 E CB 0.117 29.767 29.700 -0.084 0.000 0.843 277 E HN 0.469 nan 8.360 nan 0.000 0.530 278 A N 1.059 124.033 122.820 0.256 0.000 2.072 278 A HA 0.132 4.452 4.320 0.000 0.000 0.216 278 A C 2.157 179.832 177.584 0.152 0.000 1.156 278 A CA 0.323 52.524 52.037 0.273 0.000 0.701 278 A CB -0.174 19.066 19.000 0.400 0.000 0.816 278 A HN 0.224 nan 8.150 nan 0.000 0.458 279 L N -2.098 119.244 121.223 0.198 0.000 2.362 279 L HA 0.347 4.687 4.340 0.000 0.000 0.204 279 L C 0.523 177.626 176.870 0.388 0.000 1.060 279 L CA 0.228 55.147 54.840 0.131 0.000 0.827 279 L CB 0.012 42.206 42.059 0.224 0.000 1.027 279 L HN 0.548 nan 8.230 nan 0.000 0.474 280 F N -1.556 118.492 119.950 0.164 0.000 2.817 280 F HA 0.671 5.198 4.527 0.000 0.000 0.317 280 F C -0.770 175.093 175.800 0.105 0.000 1.168 280 F CA -1.022 57.078 58.000 0.167 0.000 0.911 280 F CB 1.051 40.215 39.000 0.274 0.000 1.337 280 F HN -0.149 nan 8.300 nan 0.000 0.464 281 T N -0.870 113.756 114.554 0.120 0.000 2.841 281 T HA 0.720 5.070 4.350 0.000 0.000 0.296 281 T C -1.406 173.362 174.700 0.112 0.000 1.166 281 T CA -0.737 61.343 62.100 -0.033 0.000 1.007 281 T CB 1.921 70.760 68.868 -0.049 0.000 1.253 281 T HN 0.851 nan 8.240 nan 0.000 0.511 282 M N 1.485 121.128 119.600 0.072 0.000 2.383 282 M HA 0.672 5.152 4.480 0.000 0.000 0.325 282 M C 0.936 177.312 176.300 0.127 0.000 1.092 282 M CA 0.648 56.016 55.300 0.114 0.000 0.961 282 M CB 0.738 33.362 32.600 0.042 0.000 1.672 282 M HN 1.454 nan 8.290 nan 0.000 0.438 283 G N 2.613 111.467 108.800 0.090 0.000 2.582 283 G HA2 0.134 4.094 3.960 0.000 0.000 0.300 283 G HA3 0.134 4.094 3.960 0.000 0.000 0.300 283 G C 0.547 175.442 174.900 -0.008 0.000 1.300 283 G CA 0.132 45.271 45.100 0.064 0.000 0.959 283 G HN 1.890 nan 8.290 nan 0.000 0.548 284 G N -1.330 107.444 108.800 -0.044 0.000 2.553 284 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 284 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 284 G C 0.529 175.095 174.900 -0.556 0.000 1.277 284 G CA 1.309 45.901 45.100 -0.847 0.000 0.910 284 G HN 2.480 nan 8.290 nan 0.000 0.576 285 N N -0.548 117.801 118.700 -0.585 0.000 2.159 285 N HA 0.491 5.231 4.740 0.000 0.000 0.217 285 N C 1.676 177.127 175.510 -0.098 0.000 1.223 285 N CA 1.505 54.458 53.050 -0.162 0.000 0.896 285 N CB 0.056 38.559 38.487 0.025 0.000 1.064 285 N HN 1.335 nan 8.380 nan 0.000 0.518 286 A N 1.046 123.779 122.820 -0.145 0.000 2.168 286 A HA 0.021 4.341 4.320 0.000 0.000 0.215 286 A C 0.386 177.948 177.584 -0.037 0.000 1.152 286 A CA 0.343 52.340 52.037 -0.067 0.000 0.716 286 A CB -0.626 18.326 19.000 -0.079 0.000 0.794 286 A HN 0.375 nan 8.150 nan 0.000 0.465 287 E N -2.715 117.462 120.200 -0.038 0.000 2.340 287 E HA -0.229 4.121 4.350 0.000 0.000 0.240 287 E C 0.776 177.384 176.600 0.013 0.000 1.154 287 E CA 0.378 56.770 56.400 -0.013 0.000 0.717 287 E CB -2.149 27.540 29.700 -0.018 0.000 1.250 287 E HN 1.559 nan 8.360 nan 0.000 0.386 288 G N -0.570 108.261 108.800 0.052 0.000 2.176 288 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 288 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 288 G C 0.309 175.313 174.900 0.173 0.000 0.979 288 G CA 0.461 45.648 45.100 0.146 0.000 0.641 288 G HN 0.258 nan 8.290 nan 0.000 0.530 289 Q N 0.602 120.452 119.800 0.083 0.000 2.443 289 Q HA 0.352 4.692 4.340 0.000 0.000 0.232 289 Q C -2.261 173.770 176.000 0.051 0.000 1.026 289 Q CA -1.169 54.679 55.803 0.076 0.000 0.924 289 Q CB 0.565 29.317 28.738 0.024 0.000 1.256 289 Q HN 0.274 nan 8.270 nan 0.000 0.519 290 P HA 0.114 nan 4.420 nan 0.000 0.274 290 P C -0.266 176.940 177.300 -0.158 0.000 1.231 290 P CA -0.354 62.732 63.100 -0.022 0.000 0.790 290 P CB 0.489 32.189 31.700 0.000 0.000 0.951 291 c N 1.726 120.149 118.600 -0.294 0.000 2.801 291 c HA 0.147 4.717 4.570 0.000 0.000 0.376 291 c C 0.985 174.727 174.090 -0.580 0.000 1.323 291 c CA 0.567 56.550 56.329 -0.577 0.000 2.170 291 c CB -1.081 40.848 42.510 -0.968 0.000 2.650 291 c HN 0.482 nan 8.230 nan 0.000 0.736 292 K N 0.724 120.795 120.400 -0.547 0.000 2.358 292 K HA 0.576 4.896 4.320 0.000 0.000 0.260 292 K C -1.483 175.014 176.600 -0.171 0.000 0.956 292 K CA -0.090 56.041 56.287 -0.259 0.000 0.834 292 K CB 0.195 32.659 32.500 -0.059 0.000 1.102 292 K HN 0.371 nan 8.250 nan 0.000 0.431 293 F N 5.065 125.093 119.950 0.130 0.000 2.436 293 F HA 0.467 4.994 4.527 0.000 0.000 0.340 293 F C -1.616 174.246 175.800 0.103 0.000 1.113 293 F CA -2.463 55.625 58.000 0.148 0.000 1.022 293 F CB 1.026 40.084 39.000 0.096 0.000 1.128 293 F HN 0.525 nan 8.300 nan 0.000 0.466 294 P HA 0.359 nan 4.420 nan 0.000 0.274 294 P C -1.230 176.255 177.300 0.309 0.000 1.246 294 P CA -0.267 63.002 63.100 0.281 0.000 0.795 294 P CB 0.658 32.411 31.700 0.089 0.000 1.006 295 F N -1.578 118.492 119.950 0.200 0.000 2.573 295 F HA 0.628 5.155 4.527 0.000 0.000 0.316 295 F C -0.382 175.577 175.800 0.265 0.000 1.148 295 F CA -1.626 56.485 58.000 0.186 0.000 0.940 295 F CB 1.487 40.562 39.000 0.126 0.000 1.214 295 F HN 0.174 nan 8.300 nan 0.000 0.448 296 R N 4.176 124.860 120.500 0.306 0.000 2.267 296 R HA 0.342 4.682 4.340 0.000 0.000 0.319 296 R C -0.543 176.055 176.300 0.496 0.000 1.067 296 R CA -0.220 56.019 56.100 0.232 0.000 0.936 296 R CB 0.362 30.765 30.300 0.171 0.000 1.006 296 R HN 0.833 nan 8.270 nan 0.000 0.452 297 F N 2.749 122.893 119.950 0.324 0.000 2.389 297 F HA 0.253 4.780 4.527 0.000 0.000 0.275 297 F C 0.961 176.975 175.800 0.356 0.000 1.009 297 F CA 1.147 59.444 58.000 0.495 0.000 1.187 297 F CB 0.274 39.612 39.000 0.564 0.000 1.139 297 F HN 0.576 nan 8.300 nan 0.000 0.613 298 Q N -1.175 118.544 119.800 -0.136 0.000 2.534 298 Q HA 0.276 4.616 4.340 0.000 0.000 0.207 298 Q C 1.483 177.407 176.000 -0.126 0.000 0.735 298 Q CA 0.789 56.377 55.803 -0.358 0.000 0.904 298 Q CB 0.821 29.140 28.738 -0.697 0.000 1.294 298 Q HN 0.445 nan 8.270 nan 0.000 0.553 299 G N 0.307 109.054 108.800 -0.088 0.000 3.342 299 G HA2 0.191 4.151 3.960 0.000 0.000 0.252 299 G HA3 0.191 4.151 3.960 0.000 0.000 0.252 299 G C 0.051 174.897 174.900 -0.091 0.000 1.011 299 G CA 0.136 45.196 45.100 -0.066 0.000 0.869 299 G HN 0.032 nan 8.290 nan 0.000 0.514 300 T N 0.461 114.945 114.554 -0.117 0.000 2.907 300 T HA 0.580 4.930 4.350 0.000 0.000 0.292 300 T C -0.573 173.856 174.700 -0.451 0.000 1.043 300 T CA -0.267 61.628 62.100 -0.341 0.000 1.003 300 T CB 1.999 70.506 68.868 -0.601 0.000 1.084 300 T HN -0.066 nan 8.240 nan 0.000 0.483 301 S N 1.617 117.020 115.700 -0.495 0.000 2.429 301 S HA 0.497 4.967 4.470 0.000 0.000 0.302 301 S C -1.144 173.066 174.600 -0.651 0.000 1.115 301 S CA -0.621 57.332 58.200 -0.412 0.000 1.095 301 S CB 0.141 63.224 63.200 -0.195 0.000 0.987 301 S HN 0.506 nan 8.310 nan 0.000 0.474 302 Y N 1.269 121.245 120.300 -0.539 0.000 2.320 302 Y HA 0.240 4.790 4.550 0.000 0.000 0.334 302 Y C 1.023 176.791 175.900 -0.220 0.000 1.055 302 Y CA -0.730 57.059 58.100 -0.519 0.000 1.143 302 Y CB 0.851 38.725 38.460 -0.977 0.000 1.193 302 Y HN 0.597 nan 8.280 nan 0.000 0.477 303 D N 0.895 121.269 120.400 -0.044 0.000 2.388 303 D HA 0.152 4.792 4.640 0.000 0.000 0.221 303 D C -0.483 175.419 176.300 -0.662 0.000 1.133 303 D CA 0.172 54.070 54.000 -0.170 0.000 0.831 303 D CB 0.286 40.981 40.800 -0.175 0.000 0.962 303 D HN 0.478 nan 8.370 nan 0.000 0.502 304 S N -2.217 113.258 115.700 -0.375 0.000 2.636 304 S HA 0.362 4.832 4.470 0.000 0.000 0.266 304 S C -0.560 174.197 174.600 0.260 0.000 1.147 304 S CA -1.063 56.906 58.200 -0.385 0.000 0.815 304 S CB 0.333 63.403 63.200 -0.217 0.000 1.119 304 S HN 0.058 nan 8.310 nan 0.000 0.470 305 c N 2.313 121.037 118.600 0.207 0.000 2.595 305 c HA 0.827 5.397 4.570 0.000 0.000 0.384 305 c C 1.136 175.169 174.090 -0.095 0.000 1.289 305 c CA 0.006 56.355 56.329 0.033 0.000 2.372 305 c CB -0.010 42.503 42.510 0.005 0.000 2.593 305 c HN 1.007 nan 8.230 nan 0.000 0.639 306 T N -1.518 112.840 114.554 -0.328 0.000 2.864 306 T HA 0.606 4.956 4.350 0.000 0.000 0.289 306 T C 0.361 175.014 174.700 -0.077 0.000 1.082 306 T CA -0.218 61.739 62.100 -0.238 0.000 1.009 306 T CB 1.445 70.047 68.868 -0.444 0.000 1.234 306 T HN 0.698 nan 8.240 nan 0.000 0.526 307 T N -3.279 111.342 114.554 0.113 0.000 3.084 307 T HA 0.289 4.639 4.350 0.000 0.000 0.270 307 T C 0.283 175.144 174.700 0.269 0.000 1.008 307 T CA -0.349 61.917 62.100 0.277 0.000 0.900 307 T CB -0.122 68.889 68.868 0.238 0.000 1.084 307 T HN 0.661 nan 8.240 nan 0.000 0.538 308 E N 1.501 121.830 120.200 0.214 0.000 2.465 308 E HA 0.393 4.743 4.350 0.000 0.000 0.260 308 E C 1.373 178.146 176.600 0.289 0.000 0.980 308 E CA 1.519 58.062 56.400 0.238 0.000 0.927 308 E CB -0.414 29.416 29.700 0.217 0.000 0.934 308 E HN 0.482 nan 8.360 nan 0.000 0.459 309 G N 4.030 112.953 108.800 0.205 0.000 2.176 309 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 309 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 309 G C 0.064 174.960 174.900 -0.008 0.000 0.986 309 G CA 0.127 45.287 45.100 0.100 0.000 0.643 309 G HN 0.520 nan 8.290 nan 0.000 0.522 310 R N -1.083 119.449 120.500 0.053 0.000 2.808 310 R HA 0.661 5.001 4.340 0.000 0.000 0.272 310 R C 0.489 176.822 176.300 0.056 0.000 0.995 310 R CA -0.037 56.080 56.100 0.027 0.000 0.917 310 R CB 1.419 31.764 30.300 0.074 0.000 1.217 310 R HN 0.121 nan 8.270 nan 0.000 0.471 311 T N -1.632 112.934 114.554 0.021 0.000 2.978 311 T HA -0.028 4.322 4.350 0.000 0.000 0.248 311 T C 0.787 175.482 174.700 -0.009 0.000 1.018 311 T CA 0.437 62.551 62.100 0.024 0.000 1.026 311 T CB 0.044 68.924 68.868 0.020 0.000 1.032 311 T HN 0.667 nan 8.240 nan 0.000 0.485 312 D N 1.914 122.243 120.400 -0.117 0.000 2.310 312 D HA 0.244 4.884 4.640 0.000 0.000 0.212 312 D C 1.644 177.753 176.300 -0.318 0.000 0.965 312 D CA 0.772 54.566 54.000 -0.344 0.000 0.879 312 D CB -0.610 39.754 40.800 -0.728 0.000 0.921 312 D HN 0.454 nan 8.370 nan 0.000 0.510 313 G N -0.600 108.181 108.800 -0.031 0.000 2.147 313 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 313 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 313 G C -0.511 174.650 174.900 0.435 0.000 1.005 313 G CA -0.257 44.992 45.100 0.248 0.000 0.713 313 G HN 0.240 nan 8.290 nan 0.000 0.515 314 Y N 1.115 121.568 120.300 0.255 0.000 2.336 314 Y HA 0.473 5.023 4.550 0.000 0.000 0.335 314 Y C 1.516 177.604 175.900 0.314 0.000 1.046 314 Y CA -1.491 56.742 58.100 0.221 0.000 1.198 314 Y CB 0.573 39.164 38.460 0.219 0.000 1.182 314 Y HN 0.176 nan 8.280 nan 0.000 0.502 315 R N 4.053 124.782 120.500 0.381 0.000 2.643 315 R HA 0.153 4.493 4.340 0.000 0.000 0.270 315 R C -0.198 176.298 176.300 0.327 0.000 1.061 315 R CA 0.062 56.319 56.100 0.262 0.000 1.107 315 R CB 0.815 31.189 30.300 0.124 0.000 0.999 315 R HN 0.861 nan 8.270 nan 0.000 0.460 316 W N 0.719 122.002 121.300 -0.028 0.000 2.988 316 W HA 0.533 5.194 4.660 0.000 0.000 0.355 316 W C -1.533 174.823 176.519 -0.272 0.000 1.233 316 W CA -1.233 55.971 57.345 -0.236 0.000 1.176 316 W CB 0.591 29.786 29.460 -0.442 0.000 1.477 316 W HN 0.807 nan 8.180 nan 0.000 0.582 317 c N -0.268 118.061 118.600 -0.452 0.000 3.302 317 c HA 0.765 5.335 4.570 0.000 0.000 0.347 317 c C 0.270 173.674 174.090 -1.144 0.000 1.218 317 c CA -0.067 55.537 56.329 -1.209 0.000 1.234 317 c CB 1.177 43.268 42.510 -0.698 0.000 1.551 317 c HN 1.206 nan 8.230 nan 0.000 0.501 318 G N 0.774 108.230 108.800 -2.240 0.000 2.432 318 G HA2 0.470 4.430 3.960 0.000 0.000 0.257 318 G HA3 0.470 4.430 3.960 0.000 0.000 0.257 318 G C 0.526 175.104 174.900 -0.537 0.000 1.238 318 G CA 0.315 44.950 45.100 -0.775 0.000 0.838 318 G HN 1.134 nan 8.290 nan 0.000 0.547 319 T N -0.016 114.423 114.554 -0.191 0.000 3.107 319 T HA 0.270 4.620 4.350 0.000 0.000 0.249 319 T C 0.837 175.501 174.700 -0.061 0.000 1.096 319 T CA 0.732 62.743 62.100 -0.149 0.000 1.012 319 T CB -0.214 68.606 68.868 -0.080 0.000 0.977 319 T HN 0.600 nan 8.240 nan 0.000 0.527 320 T N 0.056 114.611 114.554 0.003 0.000 2.896 320 T HA 0.299 4.649 4.350 0.000 0.000 0.297 320 T C 0.569 175.348 174.700 0.131 0.000 1.108 320 T CA -0.640 61.496 62.100 0.059 0.000 1.004 320 T CB 1.821 70.734 68.868 0.075 0.000 1.159 320 T HN 0.255 nan 8.240 nan 0.000 0.499 321 E N 1.093 121.378 120.200 0.141 0.000 2.409 321 E HA 0.027 4.377 4.350 0.000 0.000 0.198 321 E C 0.110 176.862 176.600 0.254 0.000 1.024 321 E CA 0.439 56.962 56.400 0.205 0.000 0.861 321 E CB 0.239 30.023 29.700 0.141 0.000 0.788 321 E HN 0.365 nan 8.360 nan 0.000 0.521 322 D N -0.219 120.316 120.400 0.226 0.000 2.404 322 D HA 0.008 4.648 4.640 0.000 0.000 0.267 322 D C -0.493 175.971 176.300 0.274 0.000 1.194 322 D CA -0.737 53.406 54.000 0.238 0.000 0.910 322 D CB 0.360 41.244 40.800 0.140 0.000 1.090 322 D HN 0.097 nan 8.370 nan 0.000 0.511 323 Y N 3.438 123.950 120.300 0.353 0.000 2.274 323 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 323 Y C 1.262 177.338 175.900 0.292 0.000 1.145 323 Y CA 1.690 59.993 58.100 0.339 0.000 1.203 323 Y CB 0.362 39.124 38.460 0.503 0.000 0.984 323 Y HN 0.246 nan 8.280 nan 0.000 0.533 324 D N 0.138 120.627 120.400 0.148 0.000 2.084 324 D HA -0.172 4.468 4.640 0.000 0.000 0.196 324 D C 2.197 178.435 176.300 -0.102 0.000 0.985 324 D CA 1.227 55.207 54.000 -0.032 0.000 0.826 324 D CB -0.505 40.362 40.800 0.112 0.000 0.978 324 D HN 0.342 nan 8.370 nan 0.000 0.456 325 R N 0.665 121.162 120.500 -0.005 0.000 2.083 325 R HA -0.131 4.210 4.340 0.000 0.000 0.237 325 R C 0.927 177.205 176.300 -0.037 0.000 1.137 325 R CA 1.600 57.696 56.100 -0.007 0.000 0.951 325 R CB 0.117 30.437 30.300 0.032 0.000 0.851 325 R HN 0.200 nan 8.270 nan 0.000 0.434 326 D N -0.512 119.863 120.400 -0.042 0.000 2.392 326 D HA 0.019 4.659 4.640 0.000 0.000 0.206 326 D C -0.001 176.244 176.300 -0.093 0.000 1.046 326 D CA 0.043 54.022 54.000 -0.036 0.000 0.865 326 D CB 0.360 41.172 40.800 0.020 0.000 0.969 326 D HN 0.071 nan 8.370 nan 0.000 0.509 327 K N 0.443 120.671 120.400 -0.287 0.000 3.035 327 K HA -0.189 4.131 4.320 0.000 0.000 0.262 327 K C -0.361 176.274 176.600 0.057 0.000 1.024 327 K CA 0.532 56.548 56.287 -0.453 0.000 0.748 327 K CB -1.000 31.306 32.500 -0.323 0.000 1.247 327 K HN -0.077 nan 8.250 nan 0.000 0.482 328 K N 1.508 122.029 120.400 0.203 0.000 2.281 328 K HA 0.296 4.616 4.320 0.000 0.000 0.272 328 K C -0.784 176.017 176.600 0.335 0.000 1.048 328 K CA -0.684 55.749 56.287 0.244 0.000 0.898 328 K CB 0.505 33.072 32.500 0.111 0.000 1.128 328 K HN 0.239 nan 8.250 nan 0.000 0.460 329 Y N -0.361 119.992 120.300 0.089 0.000 2.576 329 Y HA 0.888 5.438 4.550 0.000 0.000 0.346 329 Y C -0.136 175.694 175.900 -0.117 0.000 1.018 329 Y CA -1.702 56.370 58.100 -0.046 0.000 1.050 329 Y CB 1.564 39.925 38.460 -0.164 0.000 1.280 329 Y HN 0.460 nan 8.280 nan 0.000 0.474 330 G N 1.366 109.968 108.800 -0.330 0.000 2.704 330 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 330 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 330 G C -2.314 172.433 174.900 -0.255 0.000 1.421 330 G CA -0.990 43.923 45.100 -0.311 0.000 0.870 330 G HN 0.507 nan 8.290 nan 0.000 0.492 331 F N -0.597 119.323 119.950 -0.049 0.000 2.440 331 F HA 0.519 5.046 4.527 0.000 0.000 0.328 331 F C 0.520 176.276 175.800 -0.073 0.000 1.070 331 F CA -0.610 57.394 58.000 0.006 0.000 1.011 331 F CB 2.180 41.169 39.000 -0.019 0.000 1.226 331 F HN 0.382 nan 8.300 nan 0.000 0.491 332 c N 3.108 121.782 118.600 0.123 0.000 2.955 332 c HA 0.268 4.838 4.570 0.000 0.000 0.262 332 c C -1.558 172.507 174.090 -0.043 0.000 1.279 332 c CA -0.919 55.402 56.329 -0.013 0.000 1.615 332 c CB -0.403 42.099 42.510 -0.014 0.000 1.755 332 c HN 0.589 nan 8.230 nan 0.000 0.452 333 P HA -0.052 nan 4.420 nan 0.000 0.221 333 P C 0.366 177.582 177.300 -0.141 0.000 1.150 333 P CA 1.443 64.439 63.100 -0.173 0.000 0.800 333 P CB 0.486 32.060 31.700 -0.210 0.000 0.787 334 E N -2.525 117.609 120.200 -0.109 0.000 2.390 334 E HA 0.356 4.707 4.350 0.000 0.000 0.280 334 E C -1.388 175.172 176.600 -0.068 0.000 0.992 334 E CA -0.545 55.813 56.400 -0.070 0.000 0.790 334 E CB 1.558 31.236 29.700 -0.036 0.000 1.248 334 E HN -0.362 nan 8.360 nan 0.000 0.447 335 T N 1.436 115.970 114.554 -0.034 0.000 2.965 335 T HA 0.493 4.843 4.350 0.000 0.000 0.306 335 T C -0.753 173.984 174.700 0.061 0.000 0.991 335 T CA -0.383 61.698 62.100 -0.032 0.000 1.001 335 T CB 1.195 70.006 68.868 -0.096 0.000 0.984 335 T HN 0.539 nan 8.240 nan 0.000 0.446 336 A N 4.442 127.350 122.820 0.147 0.000 2.488 336 A HA 0.620 4.940 4.320 0.000 0.000 0.249 336 A C 0.148 177.821 177.584 0.148 0.000 1.083 336 A CA -0.172 51.962 52.037 0.162 0.000 0.768 336 A CB -0.004 19.120 19.000 0.207 0.000 1.017 336 A HN 0.858 nan 8.150 nan 0.000 0.496 337 M N 2.717 122.359 119.600 0.070 0.000 2.478 337 M HA 0.431 4.911 4.480 0.000 0.000 0.327 337 M C 0.767 177.055 176.300 -0.022 0.000 1.187 337 M CA 0.156 55.474 55.300 0.030 0.000 1.022 337 M CB 1.704 34.300 32.600 -0.007 0.000 1.629 337 M HN 0.668 nan 8.290 nan 0.000 0.461 338 S N -0.468 115.215 115.700 -0.029 0.000 2.930 338 S HA 0.258 4.728 4.470 0.000 0.000 0.253 338 S C 0.159 174.725 174.600 -0.057 0.000 1.083 338 S CA -0.318 57.847 58.200 -0.058 0.000 0.836 338 S CB 0.677 63.845 63.200 -0.052 0.000 0.814 338 S HN 0.724 nan 8.310 nan 0.000 0.467 339 T N 2.291 116.815 114.554 -0.051 0.000 2.876 339 T HA 0.715 5.065 4.350 0.000 0.000 0.289 339 T C -1.337 173.338 174.700 -0.041 0.000 1.014 339 T CA -0.377 61.690 62.100 -0.055 0.000 0.986 339 T CB 1.925 70.729 68.868 -0.106 0.000 1.021 339 T HN 0.025 nan 8.240 nan 0.000 0.458 340 V N 2.597 122.511 119.914 -0.001 0.000 2.656 340 V HA 0.841 4.961 4.120 0.000 0.000 0.307 340 V C 0.967 177.083 176.094 0.038 0.000 1.051 340 V CA -0.005 62.304 62.300 0.015 0.000 0.893 340 V CB 1.006 32.846 31.823 0.028 0.000 0.999 340 V HN 1.271 nan 8.190 nan 0.000 0.426 341 G N 3.059 111.850 108.800 -0.014 0.000 2.574 341 G HA2 0.248 4.208 3.960 0.000 0.000 0.282 341 G HA3 0.248 4.208 3.960 0.000 0.000 0.282 341 G C 0.819 175.496 174.900 -0.372 0.000 1.257 341 G CA 0.216 45.283 45.100 -0.054 0.000 0.956 341 G HN 2.555 nan 8.290 nan 0.000 0.560 342 G N -0.791 107.630 108.800 -0.632 0.000 2.569 342 G HA2 -0.130 3.830 3.960 0.000 0.000 0.259 342 G HA3 -0.130 3.830 3.960 0.000 0.000 0.259 342 G C 0.783 175.180 174.900 -0.838 0.000 1.263 342 G CA 1.215 45.343 45.100 -1.621 0.000 0.928 342 G HN 2.284 nan 8.290 nan 0.000 0.572 343 N N -1.131 117.060 118.700 -0.848 0.000 2.171 343 N HA 0.196 4.936 4.740 0.000 0.000 0.212 343 N C 1.354 176.683 175.510 -0.303 0.000 1.184 343 N CA 0.579 53.395 53.050 -0.390 0.000 0.888 343 N CB 0.782 39.132 38.487 -0.228 0.000 1.038 343 N HN 0.330 nan 8.380 nan 0.000 0.517 344 S N 0.972 116.460 115.700 -0.353 0.000 2.593 344 S HA 0.047 4.517 4.470 0.000 0.000 0.217 344 S C -0.020 174.482 174.600 -0.164 0.000 0.966 344 S CA -0.115 57.952 58.200 -0.221 0.000 0.914 344 S CB -0.123 62.944 63.200 -0.221 0.000 0.776 344 S HN 0.342 nan 8.310 nan 0.000 0.523 345 E N -0.118 119.979 120.200 -0.172 0.000 2.476 345 E HA -0.206 4.144 4.350 0.000 0.000 0.251 345 E C 0.714 177.261 176.600 -0.089 0.000 1.130 345 E CA 0.325 56.656 56.400 -0.115 0.000 0.736 345 E CB -1.751 27.896 29.700 -0.088 0.000 1.298 345 E HN 0.661 nan 8.360 nan 0.000 0.400 346 G N -1.927 106.806 108.800 -0.111 0.000 2.141 346 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 346 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 346 G C 0.400 175.260 174.900 -0.068 0.000 0.982 346 G CA 0.146 45.204 45.100 -0.071 0.000 0.662 346 G HN 0.993 nan 8.290 nan 0.000 0.527 347 A N 0.305 123.068 122.820 -0.094 0.000 2.448 347 A HA 0.655 4.976 4.320 0.000 0.000 0.239 347 A C -1.254 176.273 177.584 -0.096 0.000 1.080 347 A CA -0.272 51.713 52.037 -0.087 0.000 0.779 347 A CB 0.231 19.175 19.000 -0.093 0.000 1.026 347 A HN 0.234 nan 8.150 nan 0.000 0.499 348 P HA 0.311 nan 4.420 nan 0.000 0.274 348 P C -0.482 176.738 177.300 -0.134 0.000 1.237 348 P CA -0.534 62.512 63.100 -0.089 0.000 0.793 348 P CB 0.404 32.066 31.700 -0.064 0.000 0.977 349 c N 0.442 118.935 118.600 -0.178 0.000 2.563 349 c HA 0.442 5.012 4.570 0.000 0.000 0.358 349 c C 0.428 174.280 174.090 -0.397 0.000 1.336 349 c CA -0.269 55.833 56.329 -0.378 0.000 2.454 349 c CB 0.193 42.312 42.510 -0.650 0.000 2.448 349 c HN 0.268 nan 8.230 nan 0.000 0.670 350 V N 1.191 120.792 119.914 -0.521 0.000 2.531 350 V HA 0.563 4.683 4.120 0.000 0.000 0.301 350 V C -0.997 174.931 176.094 -0.277 0.000 1.034 350 V CA -0.143 62.000 62.300 -0.262 0.000 0.865 350 V CB 1.225 33.007 31.823 -0.069 0.000 0.995 350 V HN 0.659 nan 8.190 nan 0.000 0.424 351 F N 5.089 125.139 119.950 0.166 0.000 2.547 351 F HA 0.703 5.230 4.527 0.000 0.000 0.316 351 F C -1.852 173.998 175.800 0.084 0.000 1.121 351 F CA -2.333 55.744 58.000 0.129 0.000 0.911 351 F CB 1.883 40.911 39.000 0.046 0.000 1.179 351 F HN 0.352 nan 8.300 nan 0.000 0.443 352 P HA 0.435 nan 4.420 nan 0.000 0.276 352 P C -1.236 176.212 177.300 0.247 0.000 1.244 352 P CA -0.247 62.988 63.100 0.224 0.000 0.801 352 P CB 1.150 32.897 31.700 0.079 0.000 1.006 353 F N -1.430 118.650 119.950 0.217 0.000 2.563 353 F HA 0.660 5.187 4.527 0.000 0.000 0.316 353 F C -0.500 175.471 175.800 0.286 0.000 1.076 353 F CA -1.045 57.067 58.000 0.186 0.000 0.921 353 F CB 1.397 40.455 39.000 0.096 0.000 1.209 353 F HN 0.355 nan 8.300 nan 0.000 0.462 354 T N 1.507 116.373 114.554 0.520 0.000 2.794 354 T HA 0.670 5.020 4.350 0.000 0.000 0.280 354 T C -1.426 173.678 174.700 0.674 0.000 0.987 354 T CA -0.434 61.919 62.100 0.421 0.000 0.993 354 T CB 0.980 69.991 68.868 0.237 0.000 0.939 354 T HN 0.783 nan 8.240 nan 0.000 0.449 355 F N 5.718 126.005 119.950 0.562 0.000 2.539 355 F HA 0.528 5.055 4.527 0.000 0.000 0.318 355 F C 0.188 176.240 175.800 0.419 0.000 1.135 355 F CA -1.657 56.660 58.000 0.529 0.000 0.915 355 F CB 1.065 40.333 39.000 0.448 0.000 1.176 355 F HN 0.744 nan 8.300 nan 0.000 0.440 356 L N 6.561 127.438 121.223 -0.578 0.000 3.739 356 L HA -0.269 4.071 4.340 0.000 0.000 0.442 356 L C 1.104 177.907 176.870 -0.111 0.000 1.241 356 L CA 1.033 55.599 54.840 -0.458 0.000 0.819 356 L CB -1.744 39.892 42.059 -0.705 0.000 1.679 356 L HN 1.299 nan 8.230 nan 0.000 0.889 357 G N -0.901 107.894 108.800 -0.008 0.000 2.168 357 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 357 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 357 G C 0.204 175.109 174.900 0.009 0.000 0.977 357 G CA 0.592 45.697 45.100 0.009 0.000 0.659 357 G HN 0.640 nan 8.290 nan 0.000 0.533 358 N N -0.206 118.521 118.700 0.045 0.000 2.265 358 N HA 0.505 5.245 4.740 0.000 0.000 0.300 358 N C -0.535 174.860 175.510 -0.193 0.000 1.148 358 N CA -0.748 52.238 53.050 -0.108 0.000 0.772 358 N CB 1.832 40.190 38.487 -0.215 0.000 1.434 358 N HN 0.515 nan 8.380 nan 0.000 0.481 359 K N 0.683 120.885 120.400 -0.329 0.000 2.156 359 K HA 0.353 4.673 4.320 0.000 0.000 0.271 359 K C -1.497 174.716 176.600 -0.645 0.000 0.995 359 K CA -0.385 55.722 56.287 -0.300 0.000 0.890 359 K CB 0.649 33.050 32.500 -0.165 0.000 1.073 359 K HN 0.456 nan 8.250 nan 0.000 0.454 360 Y N 2.083 122.105 120.300 -0.465 0.000 2.341 360 Y HA 0.214 4.764 4.550 0.000 0.000 0.338 360 Y C -0.112 175.522 175.900 -0.443 0.000 0.965 360 Y CA -0.662 57.074 58.100 -0.607 0.000 1.108 360 Y CB 2.308 40.087 38.460 -1.135 0.000 1.180 360 Y HN 0.757 nan 8.280 nan 0.000 0.458 361 E N 0.615 120.709 120.200 -0.176 0.000 2.526 361 E HA 0.272 4.622 4.350 0.000 0.000 0.208 361 E C -0.393 175.745 176.600 -0.770 0.000 0.997 361 E CA 0.020 56.277 56.400 -0.238 0.000 0.961 361 E CB 0.920 30.473 29.700 -0.245 0.000 1.030 361 E HN 0.375 nan 8.360 nan 0.000 0.483 362 S N -0.590 114.814 115.700 -0.493 0.000 2.596 362 S HA 0.331 4.801 4.470 0.000 0.000 0.270 362 S C -0.869 173.751 174.600 0.034 0.000 1.155 362 S CA -0.920 56.965 58.200 -0.525 0.000 0.827 362 S CB 1.000 64.004 63.200 -0.327 0.000 1.130 362 S HN 0.204 nan 8.310 nan 0.000 0.467 363 c N 1.945 120.599 118.600 0.090 0.000 2.653 363 c HA 0.616 5.186 4.570 0.000 0.000 0.421 363 c C 1.181 175.195 174.090 -0.127 0.000 1.334 363 c CA -0.232 56.117 56.329 0.034 0.000 1.885 363 c CB -0.450 42.070 42.510 0.016 0.000 2.645 363 c HN 0.830 nan 8.230 nan 0.000 0.601 364 T N 0.110 114.452 114.554 -0.354 0.000 2.773 364 T HA 0.480 4.830 4.350 0.000 0.000 0.278 364 T C 0.720 175.258 174.700 -0.270 0.000 1.011 364 T CA 0.004 61.953 62.100 -0.252 0.000 1.014 364 T CB 1.405 70.181 68.868 -0.153 0.000 1.293 364 T HN 0.819 nan 8.240 nan 0.000 0.554 365 S N 0.449 116.131 115.700 -0.031 0.000 2.575 365 S HA 0.497 4.967 4.470 0.000 0.000 0.237 365 S C 0.692 175.419 174.600 0.212 0.000 0.975 365 S CA 0.016 58.297 58.200 0.135 0.000 0.960 365 S CB -0.498 62.766 63.200 0.106 0.000 0.822 365 S HN 0.947 nan 8.310 nan 0.000 0.472 366 A N 0.679 123.598 122.820 0.165 0.000 2.545 366 A HA 0.503 4.823 4.320 0.000 0.000 0.253 366 A C 1.559 179.345 177.584 0.336 0.000 1.074 366 A CA 0.490 52.685 52.037 0.263 0.000 0.760 366 A CB -1.144 18.031 19.000 0.291 0.000 1.005 366 A HN 1.697 nan 8.150 nan 0.000 0.506 367 G N 2.528 111.511 108.800 0.304 0.000 2.254 367 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 367 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 367 G C 0.421 175.446 174.900 0.208 0.000 1.003 367 G CA 0.198 45.454 45.100 0.260 0.000 0.622 367 G HN 0.867 nan 8.290 nan 0.000 0.507 368 R N 0.962 121.560 120.500 0.164 0.000 2.297 368 R HA 0.509 4.849 4.340 0.000 0.000 0.308 368 R C 1.145 177.492 176.300 0.078 0.000 1.029 368 R CA 0.343 56.485 56.100 0.070 0.000 0.929 368 R CB 1.306 31.588 30.300 -0.030 0.000 1.046 368 R HN 0.417 nan 8.270 nan 0.000 0.461 369 S N -0.397 115.339 115.700 0.060 0.000 2.577 369 S HA -0.039 4.431 4.470 0.000 0.000 0.219 369 S C 0.527 175.152 174.600 0.043 0.000 0.962 369 S CA -0.096 58.136 58.200 0.054 0.000 0.921 369 S CB -0.006 63.221 63.200 0.046 0.000 0.789 369 S HN 0.693 nan 8.310 nan 0.000 0.497 370 D N 0.065 120.488 120.400 0.039 0.000 2.402 370 D HA 0.291 4.931 4.640 0.000 0.000 0.216 370 D C 1.361 177.671 176.300 0.018 0.000 1.128 370 D CA 0.215 54.229 54.000 0.022 0.000 0.833 370 D CB -0.449 40.358 40.800 0.012 0.000 0.971 370 D HN 0.335 nan 8.370 nan 0.000 0.503 371 G N 0.561 109.384 108.800 0.038 0.000 2.205 371 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 371 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 371 G C 0.300 175.223 174.900 0.039 0.000 0.977 371 G CA 0.576 45.699 45.100 0.038 0.000 0.652 371 G HN 0.485 nan 8.290 nan 0.000 0.539 372 K N 0.503 120.932 120.400 0.047 0.000 2.401 372 K HA 0.405 4.725 4.320 0.000 0.000 0.278 372 K C 0.951 177.683 176.600 0.220 0.000 1.018 372 K CA 0.015 56.339 56.287 0.063 0.000 0.981 372 K CB 0.308 32.807 32.500 -0.001 0.000 0.933 372 K HN 0.133 nan 8.250 nan 0.000 0.477 373 M N 4.700 124.427 119.600 0.211 0.000 2.144 373 M HA 0.318 4.798 4.480 0.000 0.000 0.356 373 M C -0.474 176.055 176.300 0.382 0.000 1.217 373 M CA -0.351 55.074 55.300 0.208 0.000 1.087 373 M CB 0.448 33.093 32.600 0.075 0.000 1.609 373 M HN 0.706 nan 8.290 nan 0.000 0.467 374 W N 3.180 124.467 121.300 -0.022 0.000 3.040 374 W HA 0.767 5.427 4.660 0.000 0.000 0.344 374 W C -1.576 174.852 176.519 -0.151 0.000 1.201 374 W CA -1.246 56.020 57.345 -0.131 0.000 1.119 374 W CB 0.810 29.962 29.460 -0.513 0.000 1.478 374 W HN 0.876 nan 8.180 nan 0.000 0.586 375 c N -0.330 118.191 118.600 -0.131 0.000 3.288 375 c HA 0.871 5.441 4.570 0.000 0.000 0.318 375 c C 0.233 174.001 174.090 -0.537 0.000 1.356 375 c CA -0.630 55.278 56.329 -0.703 0.000 1.359 375 c CB 0.953 43.250 42.510 -0.356 0.000 1.688 375 c HN 1.071 nan 8.230 nan 0.000 0.467 376 A N 0.850 122.787 122.820 -1.472 0.000 2.351 376 A HA 0.630 4.950 4.320 0.000 0.000 0.257 376 A C 1.008 178.364 177.584 -0.379 0.000 1.087 376 A CA 0.483 52.204 52.037 -0.527 0.000 0.798 376 A CB 0.088 18.761 19.000 -0.545 0.000 1.033 376 A HN 1.768 nan 8.150 nan 0.000 0.488 377 T N -1.484 112.990 114.554 -0.134 0.000 3.223 377 T HA 0.403 4.753 4.350 0.000 0.000 0.259 377 T C 0.372 175.027 174.700 -0.076 0.000 1.015 377 T CA 0.376 62.394 62.100 -0.137 0.000 0.908 377 T CB -1.036 67.766 68.868 -0.111 0.000 1.054 377 T HN 1.122 nan 8.240 nan 0.000 0.567 378 T N -3.194 111.338 114.554 -0.036 0.000 2.778 378 T HA 0.739 5.089 4.350 0.000 0.000 0.293 378 T C 1.251 176.004 174.700 0.087 0.000 1.144 378 T CA -0.300 61.813 62.100 0.021 0.000 1.010 378 T CB 1.169 70.058 68.868 0.036 0.000 1.325 378 T HN -0.054 nan 8.240 nan 0.000 0.515 379 A N 0.360 123.244 122.820 0.107 0.000 2.172 379 A HA 0.200 4.520 4.320 0.000 0.000 0.216 379 A C 0.981 178.709 177.584 0.240 0.000 1.154 379 A CA 0.762 52.899 52.037 0.166 0.000 0.701 379 A CB -0.749 18.328 19.000 0.128 0.000 0.789 379 A HN 0.784 nan 8.150 nan 0.000 0.465 380 N N -1.950 116.883 118.700 0.222 0.000 2.478 380 N HA 0.178 4.918 4.740 0.000 0.000 0.291 380 N C -0.462 175.232 175.510 0.307 0.000 1.090 380 N CA -0.487 52.728 53.050 0.276 0.000 0.911 380 N CB 1.091 39.684 38.487 0.175 0.000 1.546 380 N HN 0.112 nan 8.380 nan 0.000 0.500 381 Y N 3.632 124.130 120.300 0.330 0.000 2.365 381 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 381 Y C 1.196 177.235 175.900 0.232 0.000 1.119 381 Y CA 1.402 59.698 58.100 0.327 0.000 1.203 381 Y CB 0.307 39.103 38.460 0.560 0.000 1.026 381 Y HN 0.499 nan 8.280 nan 0.000 0.549 382 D N 0.647 121.270 120.400 0.371 0.000 2.106 382 D HA -0.201 4.439 4.640 0.000 0.000 0.191 382 D C 1.581 177.906 176.300 0.042 0.000 0.997 382 D CA 1.951 56.061 54.000 0.184 0.000 0.834 382 D CB -0.284 40.603 40.800 0.145 0.000 0.956 382 D HN 0.453 nan 8.370 nan 0.000 0.448 383 D N 0.076 120.507 120.400 0.051 0.000 2.149 383 D HA -0.069 4.571 4.640 0.000 0.000 0.201 383 D C 1.239 177.513 176.300 -0.043 0.000 0.972 383 D CA 0.876 54.881 54.000 0.008 0.000 0.835 383 D CB -0.065 40.754 40.800 0.032 0.000 0.966 383 D HN 0.274 nan 8.370 nan 0.000 0.476 384 D N -0.228 120.129 120.400 -0.072 0.000 2.423 384 D HA 0.042 4.682 4.640 0.000 0.000 0.212 384 D C 0.399 176.576 176.300 -0.205 0.000 1.060 384 D CA -0.003 53.939 54.000 -0.098 0.000 0.872 384 D CB 0.660 41.436 40.800 -0.040 0.000 1.012 384 D HN -0.040 nan 8.370 nan 0.000 0.503 385 R N 1.037 121.254 120.500 -0.472 0.000 3.516 385 R HA -0.128 4.212 4.340 0.000 0.000 0.271 385 R C -0.504 175.623 176.300 -0.287 0.000 1.098 385 R CA 0.638 56.227 56.100 -0.851 0.000 0.732 385 R CB -2.044 27.970 30.300 -0.477 0.000 1.152 385 R HN 0.204 nan 8.270 nan 0.000 0.455 386 K N 1.043 121.397 120.400 -0.076 0.000 2.235 386 K HA 0.453 4.773 4.320 0.000 0.000 0.266 386 K C 0.637 177.406 176.600 0.282 0.000 0.980 386 K CA -0.271 56.064 56.287 0.081 0.000 0.849 386 K CB 1.932 34.422 32.500 -0.016 0.000 1.098 386 K HN 0.303 nan 8.250 nan 0.000 0.445 387 W N 0.061 121.382 121.300 0.034 0.000 2.940 387 W HA 0.751 5.411 4.660 0.000 0.000 0.394 387 W C -1.111 175.333 176.519 -0.125 0.000 1.155 387 W CA -1.134 56.218 57.345 0.012 0.000 1.165 387 W CB 1.018 30.503 29.460 0.043 0.000 1.492 387 W HN 0.617 nan 8.180 nan 0.000 0.593 388 G N 0.090 108.811 108.800 -0.131 0.000 2.579 388 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 388 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 388 G C -2.609 172.223 174.900 -0.113 0.000 1.484 388 G CA -0.979 43.816 45.100 -0.508 0.000 0.813 388 G HN 0.267 nan 8.290 nan 0.000 0.515 389 F N 0.557 120.519 119.950 0.021 0.000 2.399 389 F HA 0.470 4.997 4.527 0.000 0.000 0.342 389 F C 1.314 177.126 175.800 0.020 0.000 1.106 389 F CA -0.551 57.524 58.000 0.125 0.000 1.196 389 F CB 0.952 39.992 39.000 0.068 0.000 1.163 389 F HN 0.497 nan 8.300 nan 0.000 0.547 390 c N 3.494 122.238 118.600 0.240 0.000 2.459 390 c HA 0.436 5.006 4.570 0.000 0.000 0.374 390 c C -2.066 172.036 174.090 0.021 0.000 1.241 390 c CA -1.619 54.757 56.329 0.079 0.000 2.352 390 c CB 0.225 42.767 42.510 0.052 0.000 2.490 390 c HN 0.524 nan 8.230 nan 0.000 0.583 391 P HA 0.135 nan 4.420 nan 0.000 0.264 391 P C -0.337 176.889 177.300 -0.123 0.000 1.183 391 P CA 0.622 63.657 63.100 -0.109 0.000 0.763 391 P CB 0.444 32.047 31.700 -0.162 0.000 0.807 392 D N 1.805 122.109 120.400 -0.159 0.000 2.595 392 D HA 0.124 4.764 4.640 0.000 0.000 0.268 392 D C 0.816 176.977 176.300 -0.232 0.000 1.181 392 D CA -0.317 53.570 54.000 -0.187 0.000 1.085 392 D CB 0.169 40.834 40.800 -0.223 0.000 1.186 392 D HN 0.099 nan 8.370 nan 0.000 0.621 393 Q N -0.864 118.769 119.800 -0.277 0.000 2.297 393 Q HA 0.238 4.578 4.340 0.000 0.000 0.204 393 Q C 0.867 176.629 176.000 -0.398 0.000 0.962 393 Q CA 1.303 56.924 55.803 -0.303 0.000 0.879 393 Q CB -0.440 28.125 28.738 -0.289 0.000 0.947 393 Q HN 0.761 nan 8.270 nan 0.000 0.462 394 G N -1.280 107.195 108.800 -0.541 0.000 2.642 394 G HA2 -0.288 3.672 3.960 0.000 0.000 0.231 394 G HA3 -0.288 3.672 3.960 0.000 0.000 0.231 394 G C -1.082 173.246 174.900 -0.952 0.000 1.338 394 G CA -0.244 44.481 45.100 -0.625 0.000 0.883 394 G HN 0.190 nan 8.290 nan 0.000 0.570 395 Y N -0.430 119.599 120.300 -0.452 0.000 2.457 395 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 395 Y C 0.639 176.544 175.900 0.008 0.000 0.994 395 Y CA -0.119 57.731 58.100 -0.416 0.000 1.031 395 Y CB 2.227 40.190 38.460 -0.828 0.000 1.246 395 Y HN 0.888 nan 8.280 nan 0.000 0.449 396 S N 2.584 118.516 115.700 0.387 0.000 2.537 396 S HA 0.011 4.481 4.470 0.000 0.000 0.286 396 S C 0.924 175.813 174.600 0.483 0.000 1.299 396 S CA -0.473 57.967 58.200 0.400 0.000 1.067 396 S CB 0.370 63.852 63.200 0.469 0.000 0.864 396 S HN 0.734 nan 8.310 nan 0.000 0.494 397 L N 6.923 128.364 121.223 0.364 0.000 2.156 397 L HA 0.131 4.471 4.340 0.000 0.000 0.208 397 L C 1.675 178.529 176.870 -0.026 0.000 1.095 397 L CA 1.764 56.645 54.840 0.069 0.000 0.770 397 L CB -1.033 40.876 42.059 -0.249 0.000 0.914 397 L HN 0.880 nan 8.230 nan 0.000 0.439 398 F N -0.045 119.872 119.950 -0.055 0.000 2.025 398 F HA -0.276 4.251 4.527 0.000 0.000 0.297 398 F C 2.004 177.756 175.800 -0.080 0.000 1.132 398 F CA 2.250 60.202 58.000 -0.080 0.000 1.191 398 F CB -0.613 38.367 39.000 -0.034 0.000 0.963 398 F HN 0.034 nan 8.300 nan 0.000 0.481 399 L N -0.028 121.130 121.223 -0.108 0.000 1.970 399 L HA -0.244 4.096 4.340 0.000 0.000 0.212 399 L C 2.453 179.192 176.870 -0.220 0.000 1.071 399 L CA 1.567 56.173 54.840 -0.391 0.000 0.751 399 L CB -1.171 40.873 42.059 -0.024 0.000 0.889 399 L HN 0.101 nan 8.230 nan 0.000 0.432 400 V N 0.318 120.289 119.914 0.096 0.000 2.370 400 V HA -0.362 3.758 4.120 0.000 0.000 0.252 400 V C 2.745 178.870 176.094 0.052 0.000 1.068 400 V CA 1.952 64.349 62.300 0.161 0.000 1.061 400 V CB -1.166 30.901 31.823 0.406 0.000 0.656 400 V HN 0.526 nan 8.190 nan 0.000 0.455 401 A N 0.069 122.816 122.820 -0.122 0.000 1.841 401 A HA -0.084 4.236 4.320 0.000 0.000 0.214 401 A C 2.494 179.664 177.584 -0.691 0.000 1.195 401 A CA 2.145 53.892 52.037 -0.482 0.000 0.611 401 A CB -1.026 17.668 19.000 -0.510 0.000 0.835 401 A HN 0.598 nan 8.150 nan 0.000 0.443 402 A N -0.759 121.758 122.820 -0.506 0.000 1.917 402 A HA -0.286 4.034 4.320 0.000 0.000 0.219 402 A C 2.040 179.698 177.584 0.124 0.000 1.182 402 A CA 2.365 54.246 52.037 -0.260 0.000 0.633 402 A CB -1.080 17.492 19.000 -0.712 0.000 0.819 402 A HN 0.869 nan 8.150 nan 0.000 0.448 403 H N -0.682 118.332 119.070 -0.093 0.000 2.353 403 H HA 0.062 4.618 4.556 0.000 0.000 0.300 403 H C 2.186 177.570 175.328 0.093 0.000 1.090 403 H CA 1.791 57.883 56.048 0.074 0.000 1.327 403 H CB -0.156 29.622 29.762 0.028 0.000 1.383 403 H HN 0.417 nan 8.280 nan 0.000 0.508 404 A N 0.432 123.406 122.820 0.257 0.000 1.902 404 A HA -0.124 4.196 4.320 0.000 0.000 0.217 404 A C 1.936 179.680 177.584 0.266 0.000 1.181 404 A CA 1.265 53.429 52.037 0.211 0.000 0.623 404 A CB -0.858 18.050 19.000 -0.153 0.000 0.818 404 A HN 0.497 nan 8.150 nan 0.000 0.443 405 F N 0.561 120.582 119.950 0.119 0.000 2.333 405 F HA -0.044 4.483 4.527 0.000 0.000 0.300 405 F C 2.517 178.239 175.800 -0.131 0.000 1.083 405 F CA 0.322 58.372 58.000 0.083 0.000 1.395 405 F CB -1.391 37.690 39.000 0.135 0.000 1.056 405 F HN 0.280 nan 8.300 nan 0.000 0.529 406 G N -1.369 107.414 108.800 -0.029 0.000 2.421 406 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 406 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 406 G C 1.641 176.304 174.900 -0.396 0.000 1.143 406 G CA 0.460 45.188 45.100 -0.621 0.000 0.784 406 G HN 0.317 nan 8.290 nan 0.000 0.541 407 H N 0.850 119.821 119.070 -0.165 0.000 2.353 407 H HA 0.028 4.584 4.556 0.000 0.000 0.300 407 H C 2.906 178.156 175.328 -0.131 0.000 1.090 407 H CA 1.251 57.189 56.048 -0.183 0.000 1.327 407 H CB -0.330 29.339 29.762 -0.154 0.000 1.383 407 H HN 0.368 nan 8.280 nan 0.000 0.508 408 A N 0.385 123.292 122.820 0.145 0.000 2.067 408 A HA -0.119 4.201 4.320 0.000 0.000 0.219 408 A C 2.104 179.863 177.584 0.291 0.000 1.158 408 A CA 1.133 53.304 52.037 0.223 0.000 0.661 408 A CB -0.214 18.981 19.000 0.326 0.000 0.801 408 A HN 0.155 nan 8.150 nan 0.000 0.452 409 M N -1.774 117.909 119.600 0.139 0.000 2.556 409 M HA 0.191 4.671 4.480 0.000 0.000 0.245 409 M C 1.544 177.886 176.300 0.071 0.000 1.128 409 M CA 0.345 55.800 55.300 0.257 0.000 1.069 409 M CB -0.397 32.241 32.600 0.062 0.000 1.469 409 M HN 0.724 nan 8.290 nan 0.000 0.494 410 G N -0.463 108.260 108.800 -0.129 0.000 2.255 410 G HA2 -0.167 3.793 3.960 0.000 0.000 0.196 410 G HA3 -0.167 3.793 3.960 0.000 0.000 0.196 410 G C 0.141 174.900 174.900 -0.235 0.000 0.998 410 G CA -0.368 44.598 45.100 -0.223 0.000 0.656 410 G HN 0.371 nan 8.290 nan 0.000 0.490 411 L N 0.676 121.755 121.223 -0.239 0.000 2.479 411 L HA 0.632 4.972 4.340 0.000 0.000 0.270 411 L C 0.811 177.515 176.870 -0.276 0.000 1.236 411 L CA 0.229 54.912 54.840 -0.261 0.000 0.823 411 L CB 0.705 42.569 42.059 -0.326 0.000 1.098 411 L HN 0.315 nan 8.230 nan 0.000 0.500 412 E N -1.078 118.990 120.200 -0.220 0.000 2.428 412 E HA 0.319 4.669 4.350 0.000 0.000 0.259 412 E C -1.226 175.326 176.600 -0.081 0.000 0.930 412 E CA -0.652 55.656 56.400 -0.154 0.000 0.823 412 E CB 0.854 30.498 29.700 -0.094 0.000 1.403 412 E HN 0.419 nan 8.360 nan 0.000 0.415 413 H N 0.046 119.147 119.070 0.052 0.000 2.899 413 H HA 0.247 4.803 4.556 0.000 0.000 0.303 413 H C -0.092 175.320 175.328 0.140 0.000 1.042 413 H CA -0.075 56.048 56.048 0.125 0.000 1.479 413 H CB 0.904 30.819 29.762 0.254 0.000 1.493 413 H HN 0.279 nan 8.280 nan 0.000 0.534 414 S N 2.666 118.488 115.700 0.203 0.000 2.614 414 S HA -0.002 4.468 4.470 0.000 0.000 0.265 414 S C 0.905 175.487 174.600 -0.030 0.000 1.303 414 S CA -0.498 57.745 58.200 0.072 0.000 1.000 414 S CB 1.454 64.679 63.200 0.041 0.000 0.935 414 S HN 0.834 nan 8.310 nan 0.000 0.551 415 Q N 0.263 119.918 119.800 -0.242 0.000 2.219 415 Q HA 0.187 4.527 4.340 0.000 0.000 0.209 415 Q C -0.990 174.858 176.000 -0.253 0.000 0.854 415 Q CA -0.136 55.356 55.803 -0.518 0.000 0.960 415 Q CB 0.361 28.668 28.738 -0.718 0.000 1.116 415 Q HN 0.714 nan 8.270 nan 0.000 0.500 416 D N 0.325 120.650 120.400 -0.125 0.000 2.347 416 D HA 0.102 4.742 4.640 0.000 0.000 0.235 416 D C -1.874 174.412 176.300 -0.023 0.000 1.149 416 D CA -2.310 51.639 54.000 -0.086 0.000 0.850 416 D CB 1.522 42.290 40.800 -0.053 0.000 1.061 416 D HN -0.063 nan 8.370 nan 0.000 0.487 417 P HA -0.060 nan 4.420 nan 0.000 0.219 417 P C 1.030 178.435 177.300 0.175 0.000 1.144 417 P CA 0.946 64.075 63.100 0.048 0.000 0.806 417 P CB 0.300 32.000 31.700 0.001 0.000 0.771 418 G N -1.699 107.225 108.800 0.206 0.000 3.088 418 G HA2 0.317 4.277 3.960 0.000 0.000 0.217 418 G HA3 0.317 4.277 3.960 0.000 0.000 0.217 418 G C 0.381 175.410 174.900 0.215 0.000 1.159 418 G CA 0.232 45.581 45.100 0.415 0.000 0.760 418 G HN 0.399 nan 8.290 nan 0.000 0.550 419 A N 0.317 123.225 122.820 0.147 0.000 2.331 419 A HA 0.553 4.873 4.320 0.000 0.000 0.283 419 A C 1.288 178.985 177.584 0.189 0.000 1.142 419 A CA -0.578 51.545 52.037 0.144 0.000 0.812 419 A CB 0.937 19.998 19.000 0.101 0.000 1.074 419 A HN 0.361 nan 8.150 nan 0.000 0.497 420 L N 2.945 124.311 121.223 0.237 0.000 2.042 420 L HA -0.139 4.201 4.340 0.000 0.000 0.210 420 L C 1.722 178.753 176.870 0.268 0.000 1.076 420 L CA 1.970 56.972 54.840 0.271 0.000 0.749 420 L CB -0.325 41.913 42.059 0.298 0.000 0.893 420 L HN 0.703 nan 8.230 nan 0.000 0.432 421 M N 0.451 120.145 119.600 0.156 0.000 2.696 421 M HA 0.187 4.667 4.480 0.000 0.000 0.220 421 M C 0.840 177.291 176.300 0.252 0.000 1.133 421 M CA 0.399 55.696 55.300 -0.004 0.000 1.016 421 M CB -1.745 30.769 32.600 -0.143 0.000 1.740 421 M HN 0.367 nan 8.290 nan 0.000 0.502 422 A N 1.828 124.804 122.820 0.260 0.000 2.445 422 A HA 0.281 4.601 4.320 0.000 0.000 0.242 422 A C -1.254 176.461 177.584 0.219 0.000 1.075 422 A CA -0.964 51.203 52.037 0.217 0.000 0.777 422 A CB -0.150 18.947 19.000 0.161 0.000 1.013 422 A HN 0.163 nan 8.150 nan 0.000 0.493 423 P HA -0.057 nan 4.420 nan 0.000 0.215 423 P C 0.385 177.628 177.300 -0.095 0.000 1.157 423 P CA 0.909 63.838 63.100 -0.286 0.000 0.863 423 P CB -0.141 31.293 31.700 -0.444 0.000 0.787 424 I N -0.567 120.002 120.570 -0.002 0.000 2.634 424 I HA -0.028 4.142 4.170 0.000 0.000 0.284 424 I C 0.561 176.688 176.117 0.017 0.000 1.124 424 I CA -0.429 60.860 61.300 -0.018 0.000 1.417 424 I CB -0.178 37.810 38.000 -0.020 0.000 1.396 424 I HN -0.041 nan 8.210 nan 0.000 0.571 425 Y N 5.481 125.727 120.300 -0.090 0.000 2.316 425 Y HA 0.280 4.830 4.550 0.000 0.000 0.331 425 Y C -0.280 175.618 175.900 -0.002 0.000 1.083 425 Y CA 0.003 58.078 58.100 -0.040 0.000 1.206 425 Y CB 0.970 39.414 38.460 -0.027 0.000 1.195 425 Y HN 0.496 nan 8.280 nan 0.000 0.497 426 T N 7.259 121.431 114.554 -0.635 0.000 2.937 426 T HA 0.130 4.480 4.350 0.000 0.000 0.297 426 T C -1.738 172.619 174.700 -0.571 0.000 0.991 426 T CA -0.475 61.353 62.100 -0.453 0.000 0.990 426 T CB 0.230 68.960 68.868 -0.230 0.000 0.991 426 T HN 0.513 nan 8.240 nan 0.000 0.440 427 Y N 3.905 123.935 120.300 -0.451 0.000 2.377 427 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 427 Y C 0.449 176.268 175.900 -0.136 0.000 1.108 427 Y CA -0.609 57.338 58.100 -0.254 0.000 1.308 427 Y CB 0.551 38.991 38.460 -0.033 0.000 1.216 427 Y HN 0.624 nan 8.280 nan 0.000 0.518 428 T N 3.565 117.614 114.554 -0.841 0.000 2.963 428 T HA 0.325 4.675 4.350 0.000 0.000 0.328 428 T C 0.330 174.596 174.700 -0.723 0.000 1.048 428 T CA -0.945 60.794 62.100 -0.601 0.000 1.033 428 T CB 1.004 69.762 68.868 -0.184 0.000 1.010 428 T HN 0.714 nan 8.240 nan 0.000 0.469 429 K N 3.290 123.227 120.400 -0.772 0.000 2.032 429 K HA -0.195 4.125 4.320 0.000 0.000 0.218 429 K C 0.206 176.714 176.600 -0.153 0.000 1.054 429 K CA 1.764 57.832 56.287 -0.365 0.000 0.941 429 K CB -0.444 31.988 32.500 -0.114 0.000 0.720 429 K HN 0.602 nan 8.250 nan 0.000 0.449 430 N N 0.659 119.287 118.700 -0.119 0.000 2.527 430 N HA 0.181 4.921 4.740 0.000 0.000 0.236 430 N C -1.277 174.233 175.510 0.001 0.000 0.999 430 N CA -0.500 52.522 53.050 -0.046 0.000 0.935 430 N CB 0.562 39.015 38.487 -0.058 0.000 1.132 430 N HN 0.066 nan 8.380 nan 0.000 0.511 431 F N 2.646 122.567 119.950 -0.049 0.000 2.396 431 F HA 0.433 4.960 4.527 0.000 0.000 0.343 431 F C -0.033 175.770 175.800 0.005 0.000 1.104 431 F CA -0.731 57.272 58.000 0.005 0.000 1.161 431 F CB 0.630 39.733 39.000 0.171 0.000 1.146 431 F HN 0.267 nan 8.300 nan 0.000 0.522 432 R N 7.196 127.045 120.500 -1.086 0.000 2.514 432 R HA 0.341 4.681 4.340 0.000 0.000 0.296 432 R C -1.270 174.311 176.300 -1.199 0.000 1.012 432 R CA -1.102 54.427 56.100 -0.952 0.000 0.897 432 R CB 1.790 31.846 30.300 -0.407 0.000 1.184 432 R HN 0.726 nan 8.270 nan 0.000 0.440 433 L N 3.234 123.847 121.223 -1.016 0.000 2.601 433 L HA -0.022 4.318 4.340 0.000 0.000 0.277 433 L C 0.729 177.472 176.870 -0.213 0.000 1.219 433 L CA 0.598 55.173 54.840 -0.441 0.000 0.915 433 L CB 0.549 42.465 42.059 -0.240 0.000 1.160 433 L HN 0.795 nan 8.230 nan 0.000 0.494 434 S N 2.943 118.601 115.700 -0.070 0.000 2.601 434 S HA 0.061 4.531 4.470 0.000 0.000 0.271 434 S C 0.695 175.312 174.600 0.029 0.000 1.305 434 S CA -0.552 57.647 58.200 -0.000 0.000 1.022 434 S CB 1.754 64.993 63.200 0.065 0.000 0.940 434 S HN 0.686 nan 8.310 nan 0.000 0.525 435 Q N 1.462 121.280 119.800 0.029 0.000 2.082 435 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 435 Q C 1.445 177.475 176.000 0.050 0.000 1.002 435 Q CA 2.812 58.636 55.803 0.035 0.000 0.868 435 Q CB -1.076 27.678 28.738 0.026 0.000 0.931 435 Q HN 0.962 nan 8.270 nan 0.000 0.414 436 D N -0.606 119.822 120.400 0.046 0.000 2.149 436 D HA -0.188 4.452 4.640 0.000 0.000 0.194 436 D C 1.140 177.490 176.300 0.083 0.000 1.001 436 D CA 1.731 55.759 54.000 0.047 0.000 0.849 436 D CB -0.189 40.630 40.800 0.032 0.000 0.939 436 D HN 0.447 nan 8.370 nan 0.000 0.449 437 D N 0.154 120.627 120.400 0.122 0.000 2.084 437 D HA -0.116 4.524 4.640 0.000 0.000 0.199 437 D C 2.383 178.829 176.300 0.242 0.000 0.981 437 D CA 0.767 54.897 54.000 0.217 0.000 0.841 437 D CB -0.527 40.434 40.800 0.269 0.000 0.997 437 D HN 0.305 nan 8.370 nan 0.000 0.454 438 I N 1.089 121.772 120.570 0.189 0.000 2.143 438 I HA -0.325 3.845 4.170 0.000 0.000 0.245 438 I C 2.333 178.536 176.117 0.143 0.000 1.068 438 I CA 1.340 62.747 61.300 0.177 0.000 1.326 438 I CB -1.172 36.890 38.000 0.104 0.000 1.028 438 I HN 0.036 nan 8.210 nan 0.000 0.412 439 K N 1.261 121.720 120.400 0.098 0.000 1.980 439 K HA -0.197 4.123 4.320 0.000 0.000 0.223 439 K C 2.289 178.925 176.600 0.060 0.000 1.052 439 K CA 2.330 58.656 56.287 0.065 0.000 0.974 439 K CB -0.703 31.822 32.500 0.042 0.000 0.734 439 K HN 0.414 nan 8.250 nan 0.000 0.447 440 G N 1.167 110.001 108.800 0.056 0.000 2.513 440 G HA2 -0.316 3.645 3.960 0.000 0.000 0.219 440 G HA3 -0.316 3.645 3.960 0.000 0.000 0.219 440 G C 1.523 176.442 174.900 0.032 0.000 1.160 440 G CA 1.337 46.451 45.100 0.023 0.000 0.767 440 G HN 0.432 nan 8.290 nan 0.000 0.571 441 I N 0.300 120.942 120.570 0.121 0.000 2.286 441 I HA -0.137 4.033 4.170 0.000 0.000 0.248 441 I C 2.886 179.096 176.117 0.156 0.000 1.115 441 I CA 1.385 62.778 61.300 0.155 0.000 1.392 441 I CB -0.085 38.102 38.000 0.312 0.000 1.065 441 I HN 0.239 nan 8.210 nan 0.000 0.418 442 Q N -0.248 119.636 119.800 0.139 0.000 2.172 442 Q HA -0.210 4.131 4.340 0.000 0.000 0.200 442 Q C 2.034 178.052 176.000 0.030 0.000 0.964 442 Q CA 1.103 56.968 55.803 0.104 0.000 0.855 442 Q CB -0.255 28.542 28.738 0.098 0.000 0.918 442 Q HN 0.585 nan 8.270 nan 0.000 0.444 443 E N 0.635 120.834 120.200 -0.001 0.000 2.265 443 E HA -0.137 4.213 4.350 0.000 0.000 0.196 443 E C 1.721 178.242 176.600 -0.133 0.000 0.996 443 E CA 0.668 57.038 56.400 -0.049 0.000 0.832 443 E CB 0.203 29.877 29.700 -0.045 0.000 0.756 443 E HN 0.357 nan 8.360 nan 0.000 0.491 444 L N -1.059 120.032 121.223 -0.219 0.000 2.316 444 L HA 0.074 4.414 4.340 0.000 0.000 0.207 444 L C 0.497 176.895 176.870 -0.787 0.000 1.070 444 L CA 0.266 54.775 54.840 -0.551 0.000 0.820 444 L CB 0.162 41.785 42.059 -0.727 0.000 0.992 444 L HN 0.001 nan 8.230 nan 0.000 0.466 445 Y N -1.022 119.294 120.300 0.027 0.000 2.914 445 Y HA 0.599 5.149 4.550 0.000 0.000 0.315 445 Y C 1.018 176.939 175.900 0.035 0.000 1.345 445 Y CA -0.910 57.208 58.100 0.030 0.000 1.121 445 Y CB -0.276 38.205 38.460 0.035 0.000 1.363 445 Y HN -0.171 nan 8.280 nan 0.000 0.566 446 G N -0.225 108.699 108.800 0.207 0.000 2.479 446 G HA2 0.360 4.320 3.960 0.000 0.000 0.275 446 G HA3 0.360 4.320 3.960 0.000 0.000 0.275 446 G C 0.665 175.633 174.900 0.113 0.000 1.421 446 G CA 0.156 45.328 45.100 0.121 0.000 1.059 446 G HN 0.789 nan 8.290 nan 0.000 0.535 447 A N -1.880 120.991 122.820 0.085 0.000 1.881 447 A HA 0.560 4.880 4.320 0.000 0.000 0.210 447 A C 0.843 178.477 177.584 0.083 0.000 1.239 447 A CA 1.697 53.781 52.037 0.078 0.000 0.629 447 A CB -0.043 18.991 19.000 0.057 0.000 0.906 447 A HN 1.665 nan 8.150 nan 0.000 0.460 448 S N -1.374 114.367 115.700 0.069 0.000 2.787 448 S HA 0.350 4.820 4.470 0.000 0.000 0.280 448 S C -3.070 171.557 174.600 0.045 0.000 0.889 448 S CA -1.306 56.931 58.200 0.062 0.000 0.926 448 S CB -0.818 62.420 63.200 0.065 0.000 1.167 448 S HN 0.318 nan 8.310 nan 0.000 0.471 462 G N 0.879 109.681 108.800 0.004 0.000 2.788 462 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 462 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 462 G C -3.050 171.851 174.900 0.002 0.000 1.147 462 G CA -1.139 43.957 45.100 -0.006 0.000 0.755 462 G HN 0.106 nan 8.290 nan 0.000 0.634 463 P HA 0.455 nan 4.420 nan 0.000 0.269 463 P C 0.198 177.529 177.300 0.051 0.000 1.209 463 P CA -0.463 62.650 63.100 0.023 0.000 0.776 463 P CB 1.514 33.222 31.700 0.012 0.000 0.876 464 V N 1.978 121.933 119.914 0.069 0.000 3.096 464 V HA 0.727 4.847 4.120 0.000 0.000 0.319 464 V C -0.528 175.614 176.094 0.081 0.000 1.103 464 V CA -0.394 61.938 62.300 0.054 0.000 1.016 464 V CB 2.188 34.030 31.823 0.031 0.000 1.090 464 V HN 0.687 nan 8.190 nan 0.000 0.449 465 T N 3.840 118.377 114.554 -0.029 0.000 2.841 465 T HA 0.667 5.017 4.350 0.000 0.000 0.285 465 T C -2.846 171.750 174.700 -0.173 0.000 0.991 465 T CA -1.495 60.467 62.100 -0.231 0.000 0.966 465 T CB 1.474 69.987 68.868 -0.592 0.000 0.962 465 T HN 0.633 nan 8.240 nan 0.000 0.438 466 P HA 0.279 nan 4.420 nan 0.000 0.265 466 P C -0.775 176.636 177.300 0.184 0.000 1.193 466 P CA -0.036 63.140 63.100 0.127 0.000 0.765 466 P CB 0.391 32.332 31.700 0.402 0.000 0.823 467 E N 1.836 122.061 120.200 0.042 0.000 2.145 467 E HA 0.181 4.531 4.350 0.000 0.000 0.262 467 E C 0.915 177.420 176.600 -0.158 0.000 0.883 467 E CA -0.459 55.944 56.400 0.006 0.000 0.748 467 E CB 0.589 30.274 29.700 -0.025 0.000 1.140 467 E HN 0.361 nan 8.360 nan 0.000 0.417 468 I N 1.379 121.765 120.570 -0.308 0.000 2.202 468 I HA -0.196 3.974 4.170 0.000 0.000 0.242 468 I C 1.935 177.876 176.117 -0.294 0.000 1.091 468 I CA 0.739 61.743 61.300 -0.494 0.000 1.368 468 I CB -0.432 37.116 38.000 -0.753 0.000 1.058 468 I HN 0.429 nan 8.210 nan 0.000 0.410 469 C N 0.619 119.802 119.300 -0.196 0.000 2.466 469 C HA 0.001 4.461 4.460 0.000 0.000 0.278 469 C C 2.643 177.569 174.990 -0.106 0.000 1.288 469 C CA 0.713 59.652 59.018 -0.132 0.000 1.722 469 C CB -0.972 26.715 27.740 -0.089 0.000 2.017 469 C HN 0.444 nan 8.230 nan 0.000 0.488 470 K N -0.182 120.160 120.400 -0.096 0.000 2.487 470 K HA 0.075 4.395 4.320 0.000 0.000 0.192 470 K C 0.012 176.562 176.600 -0.084 0.000 1.027 470 K CA 0.699 56.942 56.287 -0.074 0.000 1.054 470 K CB 0.176 32.642 32.500 -0.056 0.000 0.824 470 K HN 0.493 nan 8.250 nan 0.000 0.510 471 Q N 0.741 120.470 119.800 -0.118 0.000 2.309 471 Q HA 0.161 4.501 4.340 0.000 0.000 0.273 471 Q C -1.662 174.233 176.000 -0.174 0.000 1.040 471 Q CA -0.554 55.174 55.803 -0.125 0.000 0.834 471 Q CB 2.130 30.798 28.738 -0.116 0.000 1.345 471 Q HN 0.038 nan 8.270 nan 0.000 0.414 472 D N 3.361 123.667 120.400 -0.157 0.000 2.316 472 D HA 0.444 5.084 4.640 0.000 0.000 0.245 472 D C 0.415 176.575 176.300 -0.233 0.000 1.171 472 D CA 0.060 53.940 54.000 -0.200 0.000 0.856 472 D CB 0.711 41.410 40.800 -0.168 0.000 1.090 472 D HN 0.450 nan 8.370 nan 0.000 0.476 473 I N -2.077 118.292 120.570 -0.334 0.000 3.074 473 I HA 0.604 4.774 4.170 0.000 0.000 0.310 473 I C -0.597 175.270 176.117 -0.417 0.000 1.153 473 I CA -1.451 59.638 61.300 -0.351 0.000 0.993 473 I CB 2.249 40.012 38.000 -0.394 0.000 1.237 473 I HN 0.021 nan 8.210 nan 0.000 0.443 474 V N 0.540 120.283 119.914 -0.285 0.000 2.350 474 V HA 0.508 4.628 4.120 0.000 0.000 0.276 474 V C -0.450 175.556 176.094 -0.148 0.000 1.028 474 V CA -0.349 61.843 62.300 -0.179 0.000 0.860 474 V CB 0.337 32.125 31.823 -0.058 0.000 0.990 474 V HN 0.568 nan 8.190 nan 0.000 0.453 475 F N 3.054 123.000 119.950 -0.005 0.000 2.459 475 F HA 0.339 4.866 4.527 0.000 0.000 0.346 475 F C 1.337 177.164 175.800 0.044 0.000 1.128 475 F CA -0.048 57.980 58.000 0.047 0.000 1.268 475 F CB 0.618 39.644 39.000 0.043 0.000 1.161 475 F HN 0.551 nan 8.300 nan 0.000 0.583 476 D N 0.529 121.112 120.400 0.305 0.000 2.162 476 D HA 0.164 4.804 4.640 0.000 0.000 0.203 476 D C 0.815 177.166 176.300 0.084 0.000 0.967 476 D CA 1.090 55.191 54.000 0.168 0.000 0.840 476 D CB -0.011 40.891 40.800 0.170 0.000 0.972 476 D HN 0.578 nan 8.370 nan 0.000 0.482 477 G N -0.719 108.141 108.800 0.100 0.000 2.732 477 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 477 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 477 G C -1.654 173.167 174.900 -0.133 0.000 1.448 477 G CA -0.632 44.406 45.100 -0.103 0.000 0.911 477 G HN -0.005 nan 8.290 nan 0.000 0.528 478 I N 0.812 121.137 120.570 -0.407 0.000 2.569 478 I HA 0.788 4.958 4.170 0.000 0.000 0.290 478 I C -0.007 175.756 176.117 -0.590 0.000 1.088 478 I CA -0.356 60.544 61.300 -0.668 0.000 1.047 478 I CB 2.333 39.602 38.000 -1.218 0.000 1.237 478 I HN 0.963 nan 8.210 nan 0.000 0.421 479 A N 4.981 127.520 122.820 -0.467 0.000 2.594 479 A HA 0.485 4.805 4.320 0.000 0.000 0.296 479 A C -1.365 176.110 177.584 -0.181 0.000 1.056 479 A CA -0.644 51.213 52.037 -0.300 0.000 0.693 479 A CB 1.395 20.250 19.000 -0.242 0.000 1.278 479 A HN 0.565 nan 8.150 nan 0.000 0.408 480 Q N 1.041 120.783 119.800 -0.098 0.000 2.332 480 Q HA 0.456 4.796 4.340 0.000 0.000 0.263 480 Q C -0.113 175.858 176.000 -0.048 0.000 0.979 480 Q CA 0.232 56.033 55.803 -0.003 0.000 0.885 480 Q CB 0.672 29.444 28.738 0.056 0.000 1.218 480 Q HN 0.686 nan 8.270 nan 0.000 0.405 481 I N 1.281 121.825 120.570 -0.044 0.000 4.722 481 I HA 0.189 4.359 4.170 0.000 0.000 0.171 481 I C 0.442 176.526 176.117 -0.054 0.000 0.586 481 I CA -0.822 60.365 61.300 -0.187 0.000 2.780 481 I CB 0.212 37.877 38.000 -0.557 0.000 1.397 481 I HN 0.443 nan 8.210 nan 0.000 0.505 482 R N 1.358 121.843 120.500 -0.024 0.000 4.860 482 R HA 0.174 4.514 4.340 0.000 0.000 0.191 482 R C 0.349 176.698 176.300 0.082 0.000 1.936 482 R CA 0.641 56.765 56.100 0.040 0.000 1.609 482 R CB -0.571 29.760 30.300 0.052 0.000 1.392 482 R HN 0.858 nan 8.270 nan 0.000 0.844 483 G N 0.428 109.279 108.800 0.085 0.000 2.157 483 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 483 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 483 G C -0.140 174.838 174.900 0.130 0.000 0.979 483 G CA -0.187 44.974 45.100 0.100 0.000 0.650 483 G HN 0.492 nan 8.290 nan 0.000 0.529 484 E N 0.058 120.373 120.200 0.192 0.000 2.207 484 E HA 0.576 4.926 4.350 0.000 0.000 0.270 484 E C 0.166 176.932 176.600 0.277 0.000 0.927 484 E CA -1.149 55.395 56.400 0.240 0.000 0.799 484 E CB 1.568 31.475 29.700 0.345 0.000 1.172 484 E HN 0.124 nan 8.360 nan 0.000 0.404 485 I N 2.476 123.127 120.570 0.135 0.000 2.416 485 I HA 0.182 4.352 4.170 0.000 0.000 0.288 485 I C -0.378 175.666 176.117 -0.122 0.000 1.051 485 I CA 0.028 61.316 61.300 -0.021 0.000 1.375 485 I CB -0.459 37.510 38.000 -0.052 0.000 1.407 485 I HN 0.426 nan 8.210 nan 0.000 0.516 486 F N 6.395 126.083 119.950 -0.436 0.000 2.427 486 F HA 0.428 4.955 4.527 0.000 0.000 0.348 486 F C -0.250 175.231 175.800 -0.533 0.000 1.125 486 F CA -0.648 57.142 58.000 -0.350 0.000 0.989 486 F CB 1.104 40.050 39.000 -0.091 0.000 1.165 486 F HN 0.155 nan 8.300 nan 0.000 0.442 487 F N 4.562 124.369 119.950 -0.239 0.000 2.361 487 F HA 0.474 5.001 4.527 0.000 0.000 0.364 487 F C -0.382 175.414 175.800 -0.006 0.000 1.120 487 F CA -0.741 57.018 58.000 -0.401 0.000 1.102 487 F CB 0.437 38.871 39.000 -0.943 0.000 1.183 487 F HN 0.166 nan 8.300 nan 0.000 0.476 488 F N 2.612 122.724 119.950 0.271 0.000 2.450 488 F HA 0.683 5.210 4.527 0.000 0.000 0.328 488 F C 0.415 176.588 175.800 0.622 0.000 1.068 488 F CA -0.761 57.496 58.000 0.428 0.000 1.007 488 F CB 1.504 40.656 39.000 0.254 0.000 1.251 488 F HN 0.324 nan 8.300 nan 0.000 0.492 489 K N -0.145 120.682 120.400 0.713 0.000 1.740 489 K HA 0.319 4.639 4.320 0.000 0.000 0.273 489 K C 0.295 177.107 176.600 0.352 0.000 0.796 489 K CA -0.251 56.361 56.287 0.543 0.000 0.535 489 K CB -0.131 32.770 32.500 0.669 0.000 2.513 489 K HN 0.370 nan 8.250 nan 0.000 0.873 490 D N 0.544 121.115 120.400 0.284 0.000 1.971 490 D HA -0.038 4.602 4.640 0.000 0.000 0.253 490 D C 0.910 177.215 176.300 0.009 0.000 1.019 490 D CA 1.217 55.304 54.000 0.145 0.000 0.947 490 D CB -0.020 40.868 40.800 0.147 0.000 1.256 490 D HN 0.295 nan 8.370 nan 0.000 0.493 491 R N -0.727 119.632 120.500 -0.235 0.000 2.426 491 R HA 0.179 4.519 4.340 0.000 0.000 0.263 491 R C -0.524 175.129 176.300 -1.078 0.000 0.961 491 R CA -0.104 55.583 56.100 -0.687 0.000 1.086 491 R CB 0.089 29.848 30.300 -0.902 0.000 1.186 491 R HN 0.080 nan 8.270 nan 0.000 0.537 492 F N -0.237 119.694 119.950 -0.033 0.000 2.643 492 F HA 0.479 5.006 4.527 0.000 0.000 0.314 492 F C -0.358 175.266 175.800 -0.293 0.000 1.096 492 F CA -1.705 56.155 58.000 -0.232 0.000 0.953 492 F CB 1.211 39.919 39.000 -0.485 0.000 1.345 492 F HN -0.231 nan 8.300 nan 0.000 0.468 493 I N -1.472 118.905 120.570 -0.321 0.000 2.656 493 I HA 0.562 4.732 4.170 0.000 0.000 0.292 493 I C -1.957 173.901 176.117 -0.431 0.000 1.144 493 I CA -0.898 60.197 61.300 -0.343 0.000 1.038 493 I CB 2.160 39.853 38.000 -0.512 0.000 1.244 493 I HN 0.513 nan 8.210 nan 0.000 0.420 494 W N 4.721 125.971 121.300 -0.084 0.000 2.570 494 W HA 0.719 5.379 4.660 0.000 0.000 0.337 494 W C -0.179 176.210 176.519 -0.216 0.000 1.067 494 W CA -0.673 56.625 57.345 -0.079 0.000 1.229 494 W CB 2.155 31.622 29.460 0.012 0.000 1.355 494 W HN 0.725 nan 8.180 nan 0.000 0.555 495 R N 0.445 120.889 120.500 -0.093 0.000 2.774 495 R HA 0.812 5.153 4.340 0.000 0.000 0.272 495 R C -1.347 174.881 176.300 -0.120 0.000 1.000 495 R CA -0.588 55.286 56.100 -0.376 0.000 0.906 495 R CB 2.277 31.943 30.300 -1.057 0.000 1.227 495 R HN 0.326 nan 8.270 nan 0.000 0.468 496 T N 0.218 114.731 114.554 -0.069 0.000 2.885 496 T HA 0.238 4.588 4.350 0.000 0.000 0.322 496 T C 0.199 174.929 174.700 0.051 0.000 1.387 496 T CA -0.256 61.861 62.100 0.028 0.000 1.041 496 T CB 1.708 70.645 68.868 0.115 0.000 1.287 496 T HN 0.795 nan 8.240 nan 0.000 0.491 497 V N 0.632 120.578 119.914 0.053 0.000 3.506 497 V HA 0.428 4.548 4.120 0.000 0.000 0.263 497 V C 0.352 176.489 176.094 0.073 0.000 1.203 497 V CA 0.845 63.185 62.300 0.068 0.000 1.133 497 V CB -0.607 31.250 31.823 0.056 0.000 0.802 497 V HN 0.950 nan 8.190 nan 0.000 0.459 498 T N -0.274 114.323 114.554 0.072 0.000 3.041 498 T HA 0.467 4.817 4.350 0.000 0.000 0.321 498 T C -2.858 171.881 174.700 0.064 0.000 1.184 498 T CA -0.838 61.297 62.100 0.059 0.000 1.050 498 T CB 1.954 70.841 68.868 0.033 0.000 1.159 498 T HN 0.008 nan 8.240 nan 0.000 0.469 499 P HA 0.207 nan 4.420 nan 0.000 0.249 499 P C 0.640 177.924 177.300 -0.026 0.000 1.241 499 P CA 0.059 63.177 63.100 0.031 0.000 0.781 499 P CB 0.194 31.833 31.700 -0.102 0.000 1.088 500 R N 0.537 121.025 120.500 -0.019 0.000 2.552 500 R HA 0.167 4.507 4.340 0.000 0.000 0.314 500 R C -0.595 175.702 176.300 -0.006 0.000 1.041 500 R CA 0.116 56.202 56.100 -0.025 0.000 1.076 500 R CB 0.133 30.416 30.300 -0.029 0.000 1.290 500 R HN 0.382 nan 8.270 nan 0.000 0.563 501 D N -1.093 119.312 120.400 0.008 0.000 2.661 501 D HA 0.197 4.837 4.640 0.000 0.000 0.228 501 D C -0.763 175.546 176.300 0.015 0.000 1.183 501 D CA -0.927 53.080 54.000 0.012 0.000 0.844 501 D CB 1.185 41.996 40.800 0.019 0.000 1.555 501 D HN -0.393 nan 8.370 nan 0.000 0.453 502 K N 0.783 121.189 120.400 0.010 0.000 2.469 502 K HA 0.138 4.458 4.320 0.000 0.000 0.274 502 K C -2.167 174.448 176.600 0.025 0.000 0.983 502 K CA -0.823 55.469 56.287 0.008 0.000 0.974 502 K CB 0.238 32.743 32.500 0.009 0.000 0.913 502 K HN 0.428 nan 8.250 nan 0.000 0.493 503 P HA 0.107 nan 4.420 nan 0.000 0.286 503 P C -0.256 177.116 177.300 0.119 0.000 1.269 503 P CA -0.395 62.745 63.100 0.067 0.000 0.787 503 P CB 0.604 32.314 31.700 0.017 0.000 0.920 504 M N 3.229 122.883 119.600 0.090 0.000 2.227 504 M HA 0.424 4.904 4.480 0.000 0.000 0.349 504 M C 0.407 176.754 176.300 0.079 0.000 1.443 504 M CA 1.224 56.561 55.300 0.063 0.000 1.110 504 M CB -0.912 31.690 32.600 0.005 0.000 1.773 504 M HN 0.802 nan 8.290 nan 0.000 0.463 505 G N 6.645 115.485 108.800 0.066 0.000 2.359 505 G HA2 0.111 4.071 3.960 0.000 0.000 0.303 505 G HA3 0.111 4.071 3.960 0.000 0.000 0.303 505 G C -3.369 171.499 174.900 -0.052 0.000 1.293 505 G CA -1.048 43.992 45.100 -0.100 0.000 0.964 505 G HN 0.502 nan 8.290 nan 0.000 0.531 506 P HA 0.665 nan 4.420 nan 0.000 0.277 506 P C -1.037 176.041 177.300 -0.371 0.000 1.240 506 P CA -0.383 62.227 63.100 -0.815 0.000 0.798 506 P CB 1.469 32.636 31.700 -0.888 0.000 0.979 507 L N 2.197 123.229 121.223 -0.319 0.000 2.431 507 L HA 0.405 4.745 4.340 0.000 0.000 0.266 507 L C -0.343 176.549 176.870 0.037 0.000 0.978 507 L CA -1.074 53.728 54.840 -0.064 0.000 0.822 507 L CB 1.569 43.627 42.059 -0.001 0.000 1.310 507 L HN 0.347 nan 8.230 nan 0.000 0.409 508 L N 3.469 124.742 121.223 0.084 0.000 2.455 508 L HA 0.072 4.412 4.340 0.000 0.000 0.272 508 L C 1.432 178.287 176.870 -0.025 0.000 1.174 508 L CA 0.201 55.027 54.840 -0.022 0.000 0.869 508 L CB 1.397 43.421 42.059 -0.059 0.000 1.130 508 L HN 0.635 nan 8.230 nan 0.000 0.474 509 V N 4.376 124.265 119.914 -0.042 0.000 2.809 509 V HA -0.143 3.977 4.120 0.000 0.000 0.256 509 V C 2.053 178.191 176.094 0.072 0.000 1.080 509 V CA 1.804 64.188 62.300 0.141 0.000 1.102 509 V CB -0.096 31.866 31.823 0.231 0.000 0.705 509 V HN 0.985 nan 8.190 nan 0.000 0.475 510 A N 0.975 123.750 122.820 -0.074 0.000 2.024 510 A HA -0.209 4.111 4.320 0.000 0.000 0.220 510 A C 2.410 179.890 177.584 -0.173 0.000 1.164 510 A CA 2.417 54.381 52.037 -0.121 0.000 0.643 510 A CB -1.316 17.583 19.000 -0.168 0.000 0.806 510 A HN 0.913 nan 8.150 nan 0.000 0.451 511 T N -4.545 109.868 114.554 -0.236 0.000 3.163 511 T HA 0.090 4.440 4.350 0.000 0.000 0.260 511 T C 0.997 175.203 174.700 -0.825 0.000 1.156 511 T CA 1.233 63.053 62.100 -0.466 0.000 1.072 511 T CB -0.489 68.052 68.868 -0.545 0.000 0.937 511 T HN 0.342 nan 8.240 nan 0.000 0.528 512 F N -1.256 118.412 119.950 -0.470 0.000 2.658 512 F HA 0.448 4.975 4.527 0.000 0.000 0.293 512 F C 0.462 175.531 175.800 -1.218 0.000 0.986 512 F CA -1.027 56.353 58.000 -1.032 0.000 1.182 512 F CB 0.728 38.717 39.000 -1.684 0.000 0.965 512 F HN 0.196 nan 8.300 nan 0.000 0.659 513 W N 1.976 123.174 121.300 -0.170 0.000 2.036 513 W HA 0.330 4.990 4.660 0.000 0.000 0.294 513 W C -2.306 174.049 176.519 -0.275 0.000 0.948 513 W CA -1.740 55.344 57.345 -0.435 0.000 1.774 513 W CB -0.054 28.862 29.460 -0.908 0.000 1.950 513 W HN -0.131 nan 8.180 nan 0.000 0.384 514 P HA -0.152 nan 4.420 nan 0.000 0.222 514 P C 1.015 178.326 177.300 0.018 0.000 1.147 514 P CA 1.784 64.890 63.100 0.010 0.000 0.790 514 P CB 0.519 32.296 31.700 0.129 0.000 0.780 515 E N -1.311 118.928 120.200 0.065 0.000 2.385 515 E HA 0.027 4.377 4.350 0.000 0.000 0.194 515 E C 0.440 176.909 176.600 -0.217 0.000 1.013 515 E CA -0.001 56.433 56.400 0.057 0.000 0.866 515 E CB -0.492 29.336 29.700 0.213 0.000 0.832 515 E HN 0.096 nan 8.360 nan 0.000 0.500 516 L N 2.443 123.404 121.223 -0.436 0.000 2.483 516 L HA 0.109 4.449 4.340 0.000 0.000 0.276 516 L C -1.811 174.786 176.870 -0.454 0.000 1.213 516 L CA -1.552 52.809 54.840 -0.799 0.000 0.843 516 L CB -0.216 41.441 42.059 -0.670 0.000 1.107 516 L HN 0.015 nan 8.230 nan 0.000 0.487 517 P HA 0.140 nan 4.420 nan 0.000 0.279 517 P C 0.225 177.435 177.300 -0.150 0.000 1.282 517 P CA -0.386 62.603 63.100 -0.185 0.000 0.788 517 P CB 0.523 32.177 31.700 -0.076 0.000 1.139 518 E N -0.176 119.971 120.200 -0.090 0.000 2.114 518 E HA -0.193 4.157 4.350 0.000 0.000 0.199 518 E C 0.129 176.696 176.600 -0.054 0.000 1.008 518 E CA 1.916 58.268 56.400 -0.080 0.000 0.810 518 E CB -0.664 29.005 29.700 -0.051 0.000 0.739 518 E HN 0.497 nan 8.360 nan 0.000 0.456 519 K N 0.108 120.496 120.400 -0.020 0.000 2.464 519 K HA 0.435 4.755 4.320 0.000 0.000 0.253 519 K C -0.329 176.285 176.600 0.022 0.000 0.933 519 K CA -0.809 55.493 56.287 0.025 0.000 0.801 519 K CB 1.627 34.161 32.500 0.057 0.000 1.271 519 K HN -0.042 nan 8.250 nan 0.000 0.430 520 I N -1.312 119.281 120.570 0.038 0.000 3.078 520 I HA 0.452 4.622 4.170 0.000 0.000 0.318 520 I C -0.682 175.482 176.117 0.078 0.000 1.016 520 I CA -0.264 61.060 61.300 0.041 0.000 1.130 520 I CB 0.946 38.949 38.000 0.006 0.000 1.397 520 I HN 0.617 nan 8.210 nan 0.000 0.570 521 D N 1.205 121.677 120.400 0.119 0.000 2.454 521 D HA 0.514 5.154 4.640 0.000 0.000 0.219 521 D C 0.455 176.776 176.300 0.035 0.000 1.081 521 D CA 0.634 54.691 54.000 0.094 0.000 0.867 521 D CB 1.237 42.115 40.800 0.131 0.000 1.054 521 D HN 0.763 nan 8.370 nan 0.000 0.500 522 A N -0.391 122.466 122.820 0.062 0.000 2.566 522 A HA 0.638 4.958 4.320 0.000 0.000 0.290 522 A C -1.592 175.961 177.584 -0.051 0.000 1.071 522 A CA -0.559 51.453 52.037 -0.042 0.000 0.658 522 A CB 0.953 19.872 19.000 -0.135 0.000 1.285 522 A HN -0.123 nan 8.150 nan 0.000 0.427 523 V N -0.468 119.327 119.914 -0.198 0.000 3.188 523 V HA 0.919 5.039 4.120 0.000 0.000 0.305 523 V C -0.736 175.251 176.094 -0.178 0.000 1.232 523 V CA -0.276 61.742 62.300 -0.471 0.000 1.043 523 V CB 1.584 32.895 31.823 -0.852 0.000 1.068 523 V HN 2.113 nan 8.190 nan 0.000 0.439 524 Y N -0.319 119.704 120.300 -0.461 0.000 2.814 524 Y HA 0.750 5.300 4.550 0.000 0.000 0.348 524 Y C -1.474 174.260 175.900 -0.276 0.000 1.245 524 Y CA -0.910 57.041 58.100 -0.249 0.000 1.086 524 Y CB 1.413 39.820 38.460 -0.088 0.000 1.373 524 Y HN 0.754 nan 8.280 nan 0.000 0.451 525 E N 1.966 122.108 120.200 -0.096 0.000 2.256 525 E HA 0.810 5.160 4.350 0.000 0.000 0.267 525 E C -1.498 175.022 176.600 -0.134 0.000 0.892 525 E CA -1.117 55.160 56.400 -0.204 0.000 0.775 525 E CB 2.076 31.734 29.700 -0.069 0.000 1.207 525 E HN 0.997 nan 8.360 nan 0.000 0.420 526 A N 4.879 127.577 122.820 -0.203 0.000 2.260 526 A HA 0.420 4.740 4.320 0.000 0.000 0.308 526 A C -2.022 175.584 177.584 0.037 0.000 1.254 526 A CA -1.525 50.489 52.037 -0.040 0.000 0.874 526 A CB 0.611 19.549 19.000 -0.105 0.000 1.153 526 A HN 0.631 nan 8.150 nan 0.000 0.527 527 P HA -0.203 nan 4.420 nan 0.000 0.219 527 P C 1.384 178.720 177.300 0.060 0.000 1.146 527 P CA 1.283 64.433 63.100 0.084 0.000 0.808 527 P CB 0.294 32.055 31.700 0.102 0.000 0.779 528 Q N -0.081 119.752 119.800 0.055 0.000 2.096 528 Q HA -0.087 4.253 4.340 0.000 0.000 0.197 528 Q C 1.550 177.570 176.000 0.033 0.000 0.964 528 Q CA 1.171 56.999 55.803 0.043 0.000 0.838 528 Q CB -0.018 28.746 28.738 0.044 0.000 0.906 528 Q HN 0.215 nan 8.270 nan 0.000 0.444 529 E N -0.106 120.108 120.200 0.023 0.000 2.526 529 E HA 0.013 4.363 4.350 0.000 0.000 0.208 529 E C -0.696 175.911 176.600 0.012 0.000 0.997 529 E CA -0.030 56.380 56.400 0.017 0.000 0.961 529 E CB 0.739 30.447 29.700 0.013 0.000 1.030 529 E HN 0.365 nan 8.360 nan 0.000 0.483 530 E N 1.747 121.951 120.200 0.006 0.000 2.416 530 E HA -0.184 4.166 4.350 0.000 0.000 0.249 530 E C -0.994 175.593 176.600 -0.022 0.000 1.124 530 E CA 0.476 56.876 56.400 -0.000 0.000 0.732 530 E CB -0.731 28.982 29.700 0.022 0.000 1.286 530 E HN 0.113 nan 8.360 nan 0.000 0.394 531 K N -0.047 120.315 120.400 -0.064 0.000 2.123 531 K HA 0.664 4.984 4.320 0.000 0.000 0.259 531 K C -0.219 176.262 176.600 -0.198 0.000 0.960 531 K CA -0.110 56.126 56.287 -0.086 0.000 0.872 531 K CB 1.774 34.214 32.500 -0.099 0.000 1.079 531 K HN 0.175 nan 8.250 nan 0.000 0.440 532 A N 2.075 124.797 122.820 -0.164 0.000 2.328 532 A HA 0.409 4.729 4.320 0.000 0.000 0.284 532 A C -0.428 176.932 177.584 -0.373 0.000 1.160 532 A CA -0.569 51.255 52.037 -0.355 0.000 0.818 532 A CB 0.487 19.263 19.000 -0.374 0.000 1.087 532 A HN 0.417 nan 8.150 nan 0.000 0.504 533 V N 3.584 123.116 119.914 -0.637 0.000 2.407 533 V HA 0.405 4.525 4.120 0.000 0.000 0.291 533 V C -1.021 174.818 176.094 -0.426 0.000 1.018 533 V CA -0.146 61.856 62.300 -0.497 0.000 0.842 533 V CB 0.662 32.018 31.823 -0.779 0.000 0.996 533 V HN 0.738 nan 8.190 nan 0.000 0.426 534 F N 4.508 124.354 119.950 -0.174 0.000 2.443 534 F HA 0.687 5.215 4.527 0.000 0.000 0.335 534 F C -0.183 175.634 175.800 0.029 0.000 1.104 534 F CA -0.495 57.449 58.000 -0.094 0.000 1.013 534 F CB 1.613 40.502 39.000 -0.185 0.000 1.136 534 F HN 0.292 nan 8.300 nan 0.000 0.470 535 F N 1.923 122.028 119.950 0.259 0.000 2.480 535 F HA 0.785 5.312 4.527 0.000 0.000 0.329 535 F C -0.101 175.867 175.800 0.280 0.000 1.091 535 F CA -0.819 57.346 58.000 0.274 0.000 0.972 535 F CB 1.962 41.025 39.000 0.106 0.000 1.150 535 F HN 0.482 nan 8.300 nan 0.000 0.467 536 A N 2.037 125.167 122.820 0.517 0.000 2.512 536 A HA 0.614 4.934 4.320 0.000 0.000 0.294 536 A C 0.037 177.815 177.584 0.323 0.000 1.054 536 A CA -0.218 52.046 52.037 0.379 0.000 0.756 536 A CB 0.547 19.757 19.000 0.350 0.000 1.293 536 A HN 1.556 nan 8.150 nan 0.000 0.395 537 G N 2.513 111.443 108.800 0.216 0.000 2.627 537 G HA2 -0.348 3.612 3.960 0.000 0.000 0.312 537 G HA3 -0.348 3.612 3.960 0.000 0.000 0.312 537 G C 0.521 175.516 174.900 0.159 0.000 1.299 537 G CA 0.707 45.906 45.100 0.166 0.000 0.989 537 G HN 1.727 nan 8.290 nan 0.000 0.547 538 N N 2.034 120.802 118.700 0.114 0.000 2.314 538 N HA 0.120 4.860 4.740 0.000 0.000 0.200 538 N C 0.344 175.893 175.510 0.065 0.000 1.135 538 N CA 0.919 54.018 53.050 0.082 0.000 0.835 538 N CB 0.469 38.983 38.487 0.045 0.000 0.989 538 N HN 0.838 nan 8.380 nan 0.000 0.478 539 E N 0.359 120.591 120.200 0.054 0.000 2.281 539 E HA 0.458 4.808 4.350 0.000 0.000 0.262 539 E C -1.152 175.414 176.600 -0.057 0.000 0.933 539 E CA -1.035 55.279 56.400 -0.143 0.000 0.809 539 E CB 1.581 30.956 29.700 -0.543 0.000 1.242 539 E HN 0.241 nan 8.360 nan 0.000 0.418 540 Y N -1.944 118.038 120.300 -0.531 0.000 2.571 540 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 540 Y C -1.726 173.925 175.900 -0.415 0.000 1.076 540 Y CA -1.472 56.388 58.100 -0.401 0.000 1.029 540 Y CB 1.178 39.198 38.460 -0.733 0.000 1.308 540 Y HN 0.506 nan 8.280 nan 0.000 0.461 541 W N 4.146 125.291 121.300 -0.260 0.000 2.666 541 W HA 0.678 5.338 4.660 0.000 0.000 0.334 541 W C -1.241 174.965 176.519 -0.522 0.000 1.051 541 W CA -0.978 56.152 57.345 -0.357 0.000 1.224 541 W CB 2.468 31.866 29.460 -0.104 0.000 1.405 541 W HN 0.401 nan 8.180 nan 0.000 0.513 542 I N 2.995 123.084 120.570 -0.802 0.000 2.404 542 I HA 0.364 4.534 4.170 0.000 0.000 0.293 542 I C -0.929 174.927 176.117 -0.435 0.000 0.992 542 I CA -1.074 59.843 61.300 -0.637 0.000 1.149 542 I CB 0.952 38.393 38.000 -0.932 0.000 1.315 542 I HN 0.297 nan 8.210 nan 0.000 0.446 543 Y N 2.556 122.797 120.300 -0.098 0.000 2.587 543 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 543 Y C 0.502 176.422 175.900 0.034 0.000 1.065 543 Y CA -0.809 57.329 58.100 0.063 0.000 1.126 543 Y CB 2.049 40.684 38.460 0.291 0.000 1.279 543 Y HN 0.532 nan 8.280 nan 0.000 0.489 544 S N 1.302 117.160 115.700 0.264 0.000 2.746 544 S HA 0.569 5.039 4.470 0.000 0.000 0.273 544 S C -0.436 174.295 174.600 0.218 0.000 1.172 544 S CA -0.000 58.306 58.200 0.177 0.000 1.116 544 S CB 0.047 63.300 63.200 0.089 0.000 1.057 544 S HN 1.502 nan 8.310 nan 0.000 0.483 545 A N 2.971 125.933 122.820 0.237 0.000 2.800 545 A HA -0.040 4.280 4.320 0.000 0.000 0.292 545 A C 1.079 178.778 177.584 0.192 0.000 1.474 545 A CA 1.367 53.520 52.037 0.193 0.000 0.744 545 A CB -2.504 16.571 19.000 0.124 0.000 1.044 545 A HN 2.328 nan 8.150 nan 0.000 0.489 546 S N -3.482 112.391 115.700 0.287 0.000 2.765 546 S HA -0.184 4.286 4.470 0.000 0.000 0.266 546 S C 0.408 175.161 174.600 0.255 0.000 1.302 546 S CA 2.099 60.364 58.200 0.108 0.000 1.274 546 S CB -1.768 61.411 63.200 -0.035 0.000 1.559 546 S HN 2.110 nan 8.310 nan 0.000 0.658 547 T N 2.777 117.531 114.554 0.333 0.000 2.743 547 T HA 0.552 4.902 4.350 0.000 0.000 0.292 547 T C -0.284 174.587 174.700 0.285 0.000 0.972 547 T CA -0.286 61.965 62.100 0.251 0.000 0.967 547 T CB 1.243 70.192 68.868 0.134 0.000 0.926 547 T HN 0.425 nan 8.240 nan 0.000 0.459 548 L N 3.871 125.211 121.223 0.195 0.000 2.455 548 L HA 0.304 4.644 4.340 0.000 0.000 0.272 548 L C 0.489 177.265 176.870 -0.157 0.000 1.174 548 L CA -0.141 54.554 54.840 -0.241 0.000 0.869 548 L CB 0.176 42.183 42.059 -0.087 0.000 1.130 548 L HN 0.520 nan 8.230 nan 0.000 0.474 549 E N 3.601 123.642 120.200 -0.264 0.000 2.413 549 E HA 0.047 4.397 4.350 0.000 0.000 0.263 549 E C -0.231 176.415 176.600 0.077 0.000 1.015 549 E CA 0.244 56.621 56.400 -0.037 0.000 0.916 549 E CB 0.416 30.074 29.700 -0.069 0.000 0.947 549 E HN 0.561 nan 8.360 nan 0.000 0.440 550 R N 2.349 122.882 120.500 0.055 0.000 2.442 550 R HA 0.291 4.631 4.340 0.000 0.000 0.291 550 R C 0.698 176.950 176.300 -0.080 0.000 1.069 550 R CA 1.034 57.128 56.100 -0.010 0.000 1.022 550 R CB 0.117 30.401 30.300 -0.026 0.000 0.976 550 R HN 0.719 nan 8.270 nan 0.000 0.443 551 G N 2.353 111.036 108.800 -0.194 0.000 2.194 551 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 551 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 551 G C -0.677 173.826 174.900 -0.662 0.000 0.987 551 G CA 0.064 44.919 45.100 -0.408 0.000 0.635 551 G HN 0.567 nan 8.290 nan 0.000 0.520 552 Y N 1.875 122.005 120.300 -0.284 0.000 2.387 552 Y HA 0.617 5.167 4.550 0.000 0.000 0.330 552 Y C -1.630 174.041 175.900 -0.381 0.000 1.133 552 Y CA -2.021 55.828 58.100 -0.418 0.000 1.152 552 Y CB 1.653 39.843 38.460 -0.449 0.000 1.215 552 Y HN 0.024 nan 8.280 nan 0.000 0.466 553 P HA 0.341 nan 4.420 nan 0.000 0.282 553 P C -1.554 175.353 177.300 -0.655 0.000 1.259 553 P CA -0.869 61.740 63.100 -0.818 0.000 0.826 553 P CB 1.760 32.425 31.700 -1.724 0.000 1.064 554 K N 0.762 120.736 120.400 -0.710 0.000 2.350 554 K HA 0.572 4.892 4.320 0.000 0.000 0.241 554 K C -2.666 173.763 176.600 -0.285 0.000 0.994 554 K CA -2.413 53.585 56.287 -0.482 0.000 0.839 554 K CB 1.087 33.323 32.500 -0.440 0.000 1.244 554 K HN 0.276 nan 8.250 nan 0.000 0.443 555 P HA 0.041 nan 4.420 nan 0.000 0.269 555 P C 0.678 178.053 177.300 0.125 0.000 1.209 555 P CA -0.149 62.941 63.100 -0.016 0.000 0.776 555 P CB 0.647 32.327 31.700 -0.034 0.000 0.876 556 L N 1.678 122.964 121.223 0.104 0.000 2.261 556 L HA -0.184 4.156 4.340 0.000 0.000 0.216 556 L C 2.784 179.623 176.870 -0.052 0.000 1.114 556 L CA 2.099 56.941 54.840 0.003 0.000 0.777 556 L CB -1.414 40.623 42.059 -0.037 0.000 0.910 556 L HN 0.518 nan 8.230 nan 0.000 0.440 557 T N -3.166 111.380 114.554 -0.013 0.000 2.699 557 T HA -0.245 4.106 4.350 0.000 0.000 0.268 557 T C 2.038 176.740 174.700 0.004 0.000 1.036 557 T CA 1.913 64.001 62.100 -0.020 0.000 1.147 557 T CB -0.409 68.455 68.868 -0.007 0.000 0.862 557 T HN 0.265 nan 8.240 nan 0.000 0.446 558 S N 0.919 116.651 115.700 0.053 0.000 2.420 558 S HA 0.019 4.489 4.470 0.000 0.000 0.237 558 S C 1.672 176.335 174.600 0.105 0.000 1.023 558 S CA 0.778 59.033 58.200 0.092 0.000 0.991 558 S CB -0.477 62.793 63.200 0.117 0.000 0.792 558 S HN 0.317 nan 8.310 nan 0.000 0.488 559 L N 0.452 121.655 121.223 -0.034 0.000 2.418 559 L HA 0.224 4.564 4.340 0.000 0.000 0.218 559 L C 1.508 178.392 176.870 0.024 0.000 1.125 559 L CA 1.119 55.847 54.840 -0.187 0.000 0.835 559 L CB -1.258 40.440 42.059 -0.601 0.000 0.953 559 L HN 0.453 nan 8.230 nan 0.000 0.454 560 G N 0.059 108.853 108.800 -0.009 0.000 2.356 560 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 560 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 560 G C -0.296 174.549 174.900 -0.091 0.000 1.105 560 G CA -0.076 45.031 45.100 0.013 0.000 0.861 560 G HN 0.207 nan 8.290 nan 0.000 0.493 561 L N 1.027 122.142 121.223 -0.181 0.000 2.329 561 L HA 0.552 4.892 4.340 0.000 0.000 0.279 561 L C -1.660 175.134 176.870 -0.127 0.000 1.014 561 L CA -2.536 52.099 54.840 -0.343 0.000 0.814 561 L CB 1.985 43.718 42.059 -0.543 0.000 1.257 561 L HN -0.027 nan 8.230 nan 0.000 0.424 562 P HA -0.002 nan 4.420 nan 0.000 0.261 562 P C -2.229 175.095 177.300 0.040 0.000 1.173 562 P CA -0.901 62.255 63.100 0.092 0.000 0.760 562 P CB 0.013 31.855 31.700 0.237 0.000 0.783 563 P HA -0.193 nan 4.420 nan 0.000 0.224 563 P C 0.858 178.183 177.300 0.041 0.000 1.142 563 P CA 1.283 64.400 63.100 0.028 0.000 0.778 563 P CB -0.154 31.562 31.700 0.028 0.000 0.764 564 D N -0.421 120.019 120.400 0.066 0.000 2.097 564 D HA -0.106 4.534 4.640 0.000 0.000 0.197 564 D C 0.939 177.284 176.300 0.076 0.000 0.984 564 D CA 0.398 54.444 54.000 0.077 0.000 0.826 564 D CB -1.486 39.375 40.800 0.102 0.000 0.973 564 D HN 0.123 nan 8.370 nan 0.000 0.460 565 V N 0.011 119.973 119.914 0.081 0.000 2.655 565 V HA 0.078 4.198 4.120 0.000 0.000 0.300 565 V C -0.026 176.087 176.094 0.032 0.000 1.044 565 V CA 0.150 62.487 62.300 0.062 0.000 1.095 565 V CB 1.047 32.879 31.823 0.015 0.000 0.952 565 V HN 0.278 nan 8.190 nan 0.000 0.485 566 Q N 6.057 125.886 119.800 0.049 0.000 2.084 566 Q HA 0.395 4.735 4.340 0.000 0.000 0.230 566 Q C 0.043 176.085 176.000 0.069 0.000 0.806 566 Q CA -0.164 55.669 55.803 0.051 0.000 1.083 566 Q CB 0.949 29.718 28.738 0.051 0.000 1.208 566 Q HN 0.873 nan 8.270 nan 0.000 0.462 567 R N 0.372 120.911 120.500 0.064 0.000 2.664 567 R HA 0.527 4.867 4.340 0.000 0.000 0.266 567 R C -1.972 174.356 176.300 0.046 0.000 1.046 567 R CA -0.573 55.575 56.100 0.079 0.000 0.885 567 R CB 2.028 32.377 30.300 0.082 0.000 1.254 567 R HN 0.002 nan 8.270 nan 0.000 0.465 568 V N 0.653 120.582 119.914 0.025 0.000 2.733 568 V HA 0.486 4.606 4.120 0.000 0.000 0.306 568 V C -0.833 175.228 176.094 -0.055 0.000 1.084 568 V CA -0.419 61.846 62.300 -0.057 0.000 0.905 568 V CB 2.052 33.717 31.823 -0.264 0.000 1.010 568 V HN 1.002 nan 8.190 nan 0.000 0.424 569 D N 3.746 124.144 120.400 -0.004 0.000 2.369 569 D HA 0.651 5.291 4.640 0.000 0.000 0.211 569 D C 0.504 176.749 176.300 -0.091 0.000 1.077 569 D CA 0.730 54.720 54.000 -0.016 0.000 0.842 569 D CB 0.895 41.717 40.800 0.037 0.000 0.947 569 D HN 1.105 nan 8.370 nan 0.000 0.509 570 A N 0.000 122.743 122.820 -0.128 0.000 2.594 570 A HA 0.905 5.225 4.320 0.000 0.000 0.291 570 A C -1.528 175.898 177.584 -0.264 0.000 1.105 570 A CA -0.433 51.438 52.037 -0.276 0.000 0.694 570 A CB 1.666 20.359 19.000 -0.512 0.000 1.291 570 A HN 0.456 nan 8.150 nan 0.000 0.410 571 A N -0.244 122.406 122.820 -0.283 0.000 2.597 571 A HA 0.980 5.300 4.320 0.000 0.000 0.292 571 A C -1.070 176.524 177.584 0.016 0.000 1.057 571 A CA 0.150 52.078 52.037 -0.182 0.000 0.674 571 A CB 0.691 19.511 19.000 -0.299 0.000 1.278 571 A HN 2.615 nan 8.150 nan 0.000 0.416 572 F N -0.849 118.924 119.950 -0.296 0.000 2.892 572 F HA 0.556 5.083 4.527 0.000 0.000 0.334 572 F C -1.629 174.118 175.800 -0.088 0.000 1.131 572 F CA -0.720 57.171 58.000 -0.181 0.000 0.896 572 F CB -0.008 38.861 39.000 -0.218 0.000 1.396 572 F HN 0.768 nan 8.300 nan 0.000 0.458 573 N N 0.871 119.457 118.700 -0.190 0.000 2.472 573 N HA 0.568 5.308 4.740 0.000 0.000 0.289 573 N C -2.112 173.406 175.510 0.013 0.000 1.156 573 N CA -0.373 52.590 53.050 -0.145 0.000 0.940 573 N CB 1.256 39.821 38.487 0.129 0.000 1.200 573 N HN 0.725 nan 8.380 nan 0.000 0.511 574 W N 1.795 123.073 121.300 -0.037 0.000 2.532 574 W HA 0.268 4.928 4.660 0.000 0.000 0.321 574 W C 0.804 177.407 176.519 0.141 0.000 1.037 574 W CA -1.175 56.259 57.345 0.149 0.000 1.220 574 W CB 1.129 30.716 29.460 0.212 0.000 1.361 574 W HN 0.746 nan 8.180 nan 0.000 0.468 575 S N 3.683 119.725 115.700 0.571 0.000 2.402 575 S HA -0.211 4.259 4.470 0.000 0.000 0.229 575 S C 1.661 176.367 174.600 0.177 0.000 1.021 575 S CA 1.190 59.573 58.200 0.306 0.000 0.974 575 S CB -0.044 63.327 63.200 0.285 0.000 0.800 575 S HN 0.587 nan 8.310 nan 0.000 0.484 576 K N 2.697 123.156 120.400 0.098 0.000 2.025 576 K HA -0.055 4.265 4.320 0.000 0.000 0.207 576 K C 1.349 177.903 176.600 -0.078 0.000 1.049 576 K CA 1.515 57.763 56.287 -0.064 0.000 0.933 576 K CB -0.638 31.705 32.500 -0.261 0.000 0.714 576 K HN 0.560 nan 8.250 nan 0.000 0.438 577 N N 0.979 119.617 118.700 -0.103 0.000 2.388 577 N HA -0.008 4.732 4.740 0.000 0.000 0.176 577 N C -0.059 175.470 175.510 0.033 0.000 1.062 577 N CA 0.082 53.102 53.050 -0.050 0.000 0.895 577 N CB 0.100 38.545 38.487 -0.069 0.000 1.018 577 N HN 0.163 nan 8.380 nan 0.000 0.456 578 K N -0.593 119.872 120.400 0.108 0.000 3.160 578 K HA -0.179 4.141 4.320 0.000 0.000 0.280 578 K C -0.839 175.793 176.600 0.052 0.000 1.154 578 K CA 0.622 56.970 56.287 0.103 0.000 0.822 578 K CB -1.159 31.381 32.500 0.067 0.000 1.239 578 K HN 0.195 nan 8.250 nan 0.000 0.489 579 K N 1.154 121.582 120.400 0.047 0.000 2.235 579 K HA 0.215 4.535 4.320 0.000 0.000 0.266 579 K C -0.594 175.840 176.600 -0.275 0.000 0.980 579 K CA -0.222 55.984 56.287 -0.136 0.000 0.849 579 K CB 1.324 33.700 32.500 -0.206 0.000 1.098 579 K HN 0.007 nan 8.250 nan 0.000 0.445 580 T N 3.629 118.009 114.554 -0.289 0.000 2.728 580 T HA 0.279 4.629 4.350 0.000 0.000 0.296 580 T C -0.602 173.867 174.700 -0.386 0.000 0.940 580 T CA -0.391 61.496 62.100 -0.355 0.000 1.013 580 T CB -0.040 68.633 68.868 -0.326 0.000 0.912 580 T HN 0.251 nan 8.240 nan 0.000 0.484 581 Y N 2.655 122.830 120.300 -0.209 0.000 2.328 581 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 581 Y C 0.589 176.551 175.900 0.104 0.000 1.008 581 Y CA -1.421 56.694 58.100 0.026 0.000 1.129 581 Y CB 0.688 39.193 38.460 0.074 0.000 1.185 581 Y HN 0.523 nan 8.280 nan 0.000 0.476 582 I N 4.092 124.819 120.570 0.262 0.000 2.328 582 I HA 0.315 4.485 4.170 0.000 0.000 0.287 582 I C -1.202 175.178 176.117 0.439 0.000 1.012 582 I CA -0.690 60.712 61.300 0.170 0.000 1.195 582 I CB 0.327 38.217 38.000 -0.185 0.000 1.350 582 I HN 0.289 nan 8.210 nan 0.000 0.464 583 F N 4.726 124.761 119.950 0.141 0.000 2.404 583 F HA 0.692 5.219 4.527 0.000 0.000 0.345 583 F C 0.607 176.523 175.800 0.193 0.000 1.110 583 F CA -1.020 57.132 58.000 0.255 0.000 1.130 583 F CB 1.424 40.483 39.000 0.097 0.000 1.129 583 F HN 0.518 nan 8.300 nan 0.000 0.500 584 A N 2.388 125.488 122.820 0.466 0.000 2.442 584 A HA 0.682 5.002 4.320 0.000 0.000 0.284 584 A C 0.331 178.093 177.584 0.297 0.000 1.058 584 A CA -0.099 52.139 52.037 0.336 0.000 0.738 584 A CB 0.657 19.852 19.000 0.324 0.000 1.242 584 A HN 1.420 nan 8.150 nan 0.000 0.421 585 G N 3.001 111.934 108.800 0.221 0.000 2.565 585 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 585 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 585 G C 0.239 175.255 174.900 0.192 0.000 1.165 585 G CA 1.320 46.527 45.100 0.179 0.000 0.977 585 G HN 1.397 nan 8.290 nan 0.000 0.546 586 D N 1.535 122.028 120.400 0.156 0.000 2.368 586 D HA 0.338 4.978 4.640 0.000 0.000 0.218 586 D C 0.754 177.125 176.300 0.119 0.000 1.112 586 D CA 0.537 54.624 54.000 0.145 0.000 0.834 586 D CB 0.231 41.089 40.800 0.098 0.000 0.953 586 D HN 0.718 nan 8.370 nan 0.000 0.505 587 K N 0.665 121.133 120.400 0.112 0.000 2.443 587 K HA 0.639 4.959 4.320 0.000 0.000 0.251 587 K C -0.985 175.679 176.600 0.106 0.000 0.972 587 K CA -1.040 55.221 56.287 -0.043 0.000 0.833 587 K CB 2.054 34.353 32.500 -0.336 0.000 1.317 587 K HN 0.098 nan 8.250 nan 0.000 0.441 588 F N -1.822 118.055 119.950 -0.122 0.000 2.629 588 F HA 0.746 5.273 4.527 0.000 0.000 0.316 588 F C -1.478 174.388 175.800 0.110 0.000 1.081 588 F CA -0.976 57.037 58.000 0.022 0.000 0.954 588 F CB 1.511 40.292 39.000 -0.365 0.000 1.337 588 F HN 0.528 nan 8.300 nan 0.000 0.474 589 W N 0.642 122.089 121.300 0.246 0.000 3.032 589 W HA 0.618 5.278 4.660 0.000 0.000 0.341 589 W C -1.006 175.444 176.519 -0.116 0.000 1.202 589 W CA -1.050 56.277 57.345 -0.031 0.000 1.132 589 W CB 2.501 31.895 29.460 -0.110 0.000 1.465 589 W HN 0.588 nan 8.180 nan 0.000 0.576 590 R N 1.022 121.220 120.500 -0.504 0.000 2.637 590 R HA 0.428 4.768 4.340 0.000 0.000 0.291 590 R C -1.716 174.395 176.300 -0.315 0.000 0.963 590 R CA -0.442 55.331 56.100 -0.546 0.000 0.901 590 R CB 1.595 31.411 30.300 -0.807 0.000 1.160 590 R HN 0.416 nan 8.270 nan 0.000 0.457 591 Y N 2.684 122.772 120.300 -0.354 0.000 2.393 591 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 591 Y C -0.842 174.956 175.900 -0.170 0.000 0.988 591 Y CA -1.013 56.956 58.100 -0.218 0.000 1.078 591 Y CB 1.687 40.053 38.460 -0.157 0.000 1.203 591 Y HN 0.542 nan 8.280 nan 0.000 0.453 592 N N 4.321 122.632 118.700 -0.647 0.000 2.437 592 N HA 0.062 4.802 4.740 0.000 0.000 0.243 592 N C 0.311 175.540 175.510 -0.469 0.000 1.041 592 N CA 0.178 52.967 53.050 -0.435 0.000 0.940 592 N CB 1.265 39.541 38.487 -0.351 0.000 1.133 592 N HN 0.836 nan 8.380 nan 0.000 0.506 593 E N 2.038 122.159 120.200 -0.132 0.000 2.216 593 E HA -0.073 4.277 4.350 0.000 0.000 0.192 593 E C 1.689 178.282 176.600 -0.013 0.000 0.988 593 E CA 0.643 57.063 56.400 0.034 0.000 0.834 593 E CB 0.299 30.094 29.700 0.159 0.000 0.772 593 E HN 0.566 nan 8.360 nan 0.000 0.479 594 V N -0.830 119.054 119.914 -0.049 0.000 2.379 594 V HA -0.091 4.029 4.120 0.000 0.000 0.245 594 V C 1.812 177.872 176.094 -0.057 0.000 1.044 594 V CA 1.494 63.773 62.300 -0.035 0.000 1.036 594 V CB -0.363 31.443 31.823 -0.029 0.000 0.664 594 V HN 0.032 nan 8.190 nan 0.000 0.453 595 K N -0.776 119.558 120.400 -0.110 0.000 2.356 595 K HA 0.136 4.456 4.320 0.000 0.000 0.195 595 K C 0.243 176.761 176.600 -0.136 0.000 1.037 595 K CA -0.095 56.126 56.287 -0.111 0.000 1.014 595 K CB 0.208 32.636 32.500 -0.119 0.000 0.815 595 K HN 0.162 nan 8.250 nan 0.000 0.507 596 K N 0.758 121.030 120.400 -0.214 0.000 3.117 596 K HA -0.181 4.139 4.320 0.000 0.000 0.269 596 K C -0.892 175.581 176.600 -0.212 0.000 1.098 596 K CA 1.022 57.208 56.287 -0.170 0.000 0.785 596 K CB -1.537 30.982 32.500 0.032 0.000 1.242 596 K HN 0.219 nan 8.250 nan 0.000 0.491 597 K N -0.985 119.143 120.400 -0.453 0.000 2.522 597 K HA 0.500 4.820 4.320 0.000 0.000 0.275 597 K C 0.290 176.662 176.600 -0.380 0.000 1.006 597 K CA -0.920 55.212 56.287 -0.258 0.000 0.890 597 K CB 1.248 33.672 32.500 -0.127 0.000 1.475 597 K HN -0.118 nan 8.250 nan 0.000 0.441 598 M N 0.840 120.371 119.600 -0.114 0.000 2.159 598 M HA 0.233 4.713 4.480 0.000 0.000 0.293 598 M C -0.177 176.071 176.300 -0.087 0.000 1.186 598 M CA 0.007 55.257 55.300 -0.084 0.000 1.073 598 M CB 0.526 33.161 32.600 0.059 0.000 1.419 598 M HN 0.582 nan 8.290 nan 0.000 0.490 599 D N 0.320 120.656 120.400 -0.105 0.000 2.388 599 D HA 0.392 5.032 4.640 0.000 0.000 0.254 599 D C -2.212 174.241 176.300 0.254 0.000 1.111 599 D CA -1.261 52.764 54.000 0.042 0.000 0.993 599 D CB 0.365 41.206 40.800 0.068 0.000 1.118 599 D HN 0.167 nan 8.370 nan 0.000 0.502 600 P HA 0.122 nan 4.420 nan 0.000 0.256 600 P C -0.092 177.322 177.300 0.191 0.000 1.173 600 P CA 0.419 63.620 63.100 0.169 0.000 0.768 600 P CB -0.070 31.681 31.700 0.084 0.000 0.758 601 G N 2.962 111.850 108.800 0.146 0.000 2.137 601 G HA2 -0.243 3.717 3.960 0.000 0.000 0.241 601 G HA3 -0.243 3.717 3.960 0.000 0.000 0.241 601 G C -0.363 174.526 174.900 -0.018 0.000 0.689 601 G CA -0.334 44.807 45.100 0.069 0.000 1.099 601 G HN 0.264 nan 8.290 nan 0.000 0.332 602 F N 2.243 122.143 119.950 -0.084 0.000 2.525 602 F HA 0.728 5.255 4.527 0.000 0.000 0.346 602 F C -0.970 174.607 175.800 -0.371 0.000 1.072 602 F CA -2.194 55.644 58.000 -0.271 0.000 1.033 602 F CB 1.110 39.938 39.000 -0.288 0.000 1.324 602 F HN 0.226 nan 8.300 nan 0.000 0.491 603 P HA 0.348 nan 4.420 nan 0.000 0.280 603 P C -1.403 175.507 177.300 -0.651 0.000 1.272 603 P CA -0.545 62.014 63.100 -0.901 0.000 0.819 603 P CB 1.540 32.251 31.700 -1.648 0.000 1.122 604 K N -0.174 119.772 120.400 -0.757 0.000 2.303 604 K HA 0.521 4.841 4.320 0.000 0.000 0.233 604 K C -0.309 175.941 176.600 -0.583 0.000 1.046 604 K CA -1.107 54.747 56.287 -0.721 0.000 0.895 604 K CB 0.834 32.801 32.500 -0.889 0.000 1.220 604 K HN 0.309 nan 8.250 nan 0.000 0.470 605 L N 2.085 123.118 121.223 -0.316 0.000 2.375 605 L HA 0.205 4.545 4.340 0.000 0.000 0.268 605 L C 1.327 178.342 176.870 0.242 0.000 1.058 605 L CA -0.210 54.597 54.840 -0.054 0.000 0.803 605 L CB 1.326 43.368 42.059 -0.028 0.000 1.212 605 L HN 0.626 nan 8.230 nan 0.000 0.451 606 I N 1.715 122.506 120.570 0.368 0.000 2.546 606 I HA -0.124 4.046 4.170 0.000 0.000 0.255 606 I C 2.076 178.492 176.117 0.498 0.000 1.163 606 I CA 1.123 62.779 61.300 0.594 0.000 1.457 606 I CB -1.176 37.092 38.000 0.447 0.000 1.092 606 I HN 0.658 nan 8.210 nan 0.000 0.434 607 A N 0.216 123.205 122.820 0.282 0.000 1.973 607 A HA -0.054 4.266 4.320 0.000 0.000 0.210 607 A C 1.923 179.584 177.584 0.129 0.000 1.200 607 A CA 0.654 52.809 52.037 0.198 0.000 0.707 607 A CB -0.370 18.708 19.000 0.131 0.000 0.862 607 A HN 0.221 nan 8.150 nan 0.000 0.461 608 D N 0.060 120.507 120.400 0.079 0.000 2.219 608 D HA 0.044 4.684 4.640 0.000 0.000 0.205 608 D C 1.781 178.060 176.300 -0.036 0.000 0.970 608 D CA 1.463 55.463 54.000 -0.000 0.000 0.851 608 D CB 0.058 40.825 40.800 -0.055 0.000 0.943 608 D HN 0.421 nan 8.370 nan 0.000 0.488 609 A N -1.263 121.544 122.820 -0.022 0.000 2.229 609 A HA 0.244 4.564 4.320 0.000 0.000 0.211 609 A C -0.250 177.071 177.584 -0.439 0.000 1.193 609 A CA -0.263 51.633 52.037 -0.233 0.000 0.879 609 A CB 0.163 19.071 19.000 -0.155 0.000 0.911 609 A HN 0.136 nan 8.150 nan 0.000 0.492 610 W N -0.935 120.449 121.300 0.139 0.000 2.785 610 W HA 0.534 5.194 4.660 0.000 0.000 0.333 610 W C 0.461 177.001 176.519 0.035 0.000 1.062 610 W CA -0.858 56.524 57.345 0.062 0.000 1.233 610 W CB 0.977 30.473 29.460 0.060 0.000 1.413 610 W HN -0.051 nan 8.180 nan 0.000 0.489 611 N N 1.552 120.376 118.700 0.206 0.000 2.135 611 N HA -0.075 4.665 4.740 0.000 0.000 0.186 611 N C 1.452 177.020 175.510 0.098 0.000 1.027 611 N CA 1.823 54.938 53.050 0.110 0.000 0.849 611 N CB 0.000 38.521 38.487 0.057 0.000 1.002 611 N HN 0.529 nan 8.380 nan 0.000 0.425 612 A N -0.540 122.320 122.820 0.067 0.000 2.470 612 A HA 0.294 4.614 4.320 0.000 0.000 0.251 612 A C -0.167 177.443 177.584 0.044 0.000 1.245 612 A CA -0.321 51.738 52.037 0.037 0.000 0.932 612 A CB 0.244 19.229 19.000 -0.024 0.000 1.037 612 A HN 0.022 nan 8.150 nan 0.000 0.522 613 I N 1.882 122.502 120.570 0.084 0.000 2.337 613 I HA 0.266 4.436 4.170 0.000 0.000 0.291 613 I C -2.625 173.594 176.117 0.169 0.000 1.046 613 I CA -2.610 58.757 61.300 0.112 0.000 1.324 613 I CB 0.288 38.380 38.000 0.153 0.000 1.409 613 I HN -0.012 nan 8.210 nan 0.000 0.494 614 P HA 0.151 nan 4.420 nan 0.000 0.271 614 P C -0.760 176.646 177.300 0.177 0.000 1.216 614 P CA -0.234 62.955 63.100 0.148 0.000 0.776 614 P CB 0.604 32.381 31.700 0.129 0.000 0.881 615 D N 2.120 122.623 120.400 0.171 0.000 2.341 615 D HA 0.116 4.756 4.640 0.000 0.000 0.245 615 D C 0.728 177.122 176.300 0.157 0.000 1.106 615 D CA 0.225 54.338 54.000 0.188 0.000 0.905 615 D CB -0.124 40.777 40.800 0.168 0.000 1.202 615 D HN 0.320 nan 8.370 nan 0.000 0.426 616 N N -0.109 118.691 118.700 0.166 0.000 2.818 616 N HA -0.149 4.591 4.740 0.000 0.000 0.250 616 N C -0.360 175.215 175.510 0.107 0.000 1.108 616 N CA 0.279 53.407 53.050 0.130 0.000 0.745 616 N CB -1.550 37.004 38.487 0.111 0.000 1.104 616 N HN 0.523 nan 8.380 nan 0.000 0.557 617 L N -1.660 119.628 121.223 0.108 0.000 2.436 617 L HA 0.419 4.759 4.340 0.000 0.000 0.265 617 L C 1.105 177.981 176.870 0.010 0.000 1.168 617 L CA -0.410 54.474 54.840 0.073 0.000 0.815 617 L CB 0.645 42.749 42.059 0.075 0.000 1.109 617 L HN -0.174 nan 8.230 nan 0.000 0.462 618 D N 1.177 121.586 120.400 0.015 0.000 2.262 618 D HA 0.307 4.947 4.640 0.000 0.000 0.212 618 D C 0.561 176.784 176.300 -0.127 0.000 0.964 618 D CA 0.745 54.728 54.000 -0.028 0.000 0.875 618 D CB 0.173 40.987 40.800 0.022 0.000 0.996 618 D HN 0.744 nan 8.370 nan 0.000 0.497 619 A N -0.253 122.492 122.820 -0.126 0.000 2.569 619 A HA 0.717 5.037 4.320 0.000 0.000 0.290 619 A C -1.553 175.858 177.584 -0.288 0.000 1.136 619 A CA -0.700 51.145 52.037 -0.318 0.000 0.710 619 A CB 1.776 20.457 19.000 -0.531 0.000 1.303 619 A HN -0.026 nan 8.150 nan 0.000 0.413 620 V N -0.052 119.556 119.914 -0.510 0.000 2.808 620 V HA 0.723 4.843 4.120 0.000 0.000 0.308 620 V C -1.084 174.702 176.094 -0.514 0.000 1.099 620 V CA -0.561 61.317 62.300 -0.703 0.000 0.920 620 V CB 1.515 32.371 31.823 -1.612 0.000 1.014 620 V HN 1.133 nan 8.190 nan 0.000 0.425 621 V N 3.050 122.821 119.914 -0.239 0.000 2.733 621 V HA 0.658 4.778 4.120 0.000 0.000 0.306 621 V C -1.815 174.327 176.094 0.080 0.000 1.084 621 V CA -0.242 62.013 62.300 -0.074 0.000 0.905 621 V CB 2.274 34.081 31.823 -0.027 0.000 1.010 621 V HN 1.038 nan 8.190 nan 0.000 0.424 622 D N 6.791 127.256 120.400 0.107 0.000 2.438 622 D HA 0.325 4.965 4.640 0.000 0.000 0.257 622 D C -0.030 176.435 176.300 0.276 0.000 1.148 622 D CA -0.523 53.601 54.000 0.206 0.000 0.902 622 D CB 0.657 41.562 40.800 0.175 0.000 1.062 622 D HN 0.474 nan 8.370 nan 0.000 0.518 623 L N 1.671 123.100 121.223 0.343 0.000 2.543 623 L HA 0.124 4.464 4.340 0.000 0.000 0.285 623 L C 0.748 177.754 176.870 0.226 0.000 1.236 623 L CA 0.041 55.040 54.840 0.265 0.000 0.871 623 L CB -0.942 41.272 42.059 0.259 0.000 1.121 623 L HN 0.510 nan 8.230 nan 0.000 0.501 624 Q N 1.332 121.242 119.800 0.183 0.000 2.311 624 Q HA 0.453 4.793 4.340 0.000 0.000 0.272 624 Q C 0.765 176.852 176.000 0.146 0.000 1.012 624 Q CA 0.267 56.170 55.803 0.166 0.000 0.891 624 Q CB 0.910 29.730 28.738 0.137 0.000 1.201 624 Q HN 1.015 nan 8.270 nan 0.000 0.391 625 G N 1.831 110.719 108.800 0.146 0.000 2.176 625 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 625 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 625 G C 0.111 175.083 174.900 0.120 0.000 0.986 625 G CA -0.380 44.792 45.100 0.120 0.000 0.643 625 G HN 1.282 nan 8.290 nan 0.000 0.522 626 G N -0.189 108.701 108.800 0.149 0.000 2.845 626 G HA2 0.653 4.613 3.960 0.000 0.000 0.282 626 G HA3 0.653 4.613 3.960 0.000 0.000 0.282 626 G C 0.383 175.404 174.900 0.202 0.000 1.546 626 G CA 0.457 45.646 45.100 0.148 0.000 1.089 626 G HN 1.296 nan 8.290 nan 0.000 0.558 627 G N 1.787 110.706 108.800 0.198 0.000 2.576 627 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 627 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 627 G C -0.141 174.904 174.900 0.241 0.000 0.782 627 G CA 0.212 45.444 45.100 0.221 0.000 1.886 627 G HN 0.659 nan 8.290 nan 0.000 0.493 628 H N 0.851 119.922 119.070 0.001 0.000 3.128 628 H HA 0.178 4.734 4.556 0.000 0.000 0.336 628 H C -0.978 174.038 175.328 -0.521 0.000 1.026 628 H CA -0.521 55.358 56.048 -0.283 0.000 1.376 628 H CB 1.998 31.560 29.762 -0.333 0.000 1.882 628 H HN 0.385 nan 8.280 nan 0.000 0.479 629 S N 4.470 119.858 115.700 -0.521 0.000 2.498 629 S HA 0.330 4.800 4.470 0.000 0.000 0.324 629 S C -0.819 173.517 174.600 -0.440 0.000 1.071 629 S CA -0.762 57.181 58.200 -0.428 0.000 1.113 629 S CB 0.080 63.087 63.200 -0.322 0.000 0.976 629 S HN 0.306 nan 8.310 nan 0.000 0.462 630 Y N 1.736 122.045 120.300 0.016 0.000 2.328 630 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 630 Y C -0.377 175.491 175.900 -0.054 0.000 1.008 630 Y CA -1.568 56.517 58.100 -0.024 0.000 1.129 630 Y CB 0.361 38.763 38.460 -0.096 0.000 1.185 630 Y HN 0.463 nan 8.280 nan 0.000 0.476 631 F N 3.783 123.546 119.950 -0.312 0.000 2.411 631 F HA 0.482 5.009 4.527 0.000 0.000 0.352 631 F C -0.816 174.891 175.800 -0.155 0.000 1.123 631 F CA -2.026 55.814 58.000 -0.267 0.000 1.044 631 F CB 0.451 39.254 39.000 -0.327 0.000 1.135 631 F HN 0.244 nan 8.300 nan 0.000 0.461 632 F N 2.472 122.450 119.950 0.047 0.000 2.421 632 F HA 0.681 5.208 4.527 0.000 0.000 0.337 632 F C 0.063 175.912 175.800 0.082 0.000 1.105 632 F CA -1.090 56.975 58.000 0.108 0.000 1.049 632 F CB 1.555 40.558 39.000 0.004 0.000 1.139 632 F HN 0.218 nan 8.300 nan 0.000 0.479 633 K N 0.848 121.432 120.400 0.307 0.000 2.546 633 K HA 0.656 4.976 4.320 0.000 0.000 0.264 633 K C 0.162 176.893 176.600 0.218 0.000 0.937 633 K CA 0.175 56.593 56.287 0.218 0.000 0.833 633 K CB 1.745 34.355 32.500 0.183 0.000 1.378 633 K HN 0.804 nan 8.250 nan 0.000 0.432 634 G N 2.025 110.915 108.800 0.150 0.000 2.602 634 G HA2 -0.304 3.656 3.960 0.000 0.000 0.306 634 G HA3 -0.304 3.656 3.960 0.000 0.000 0.306 634 G C 0.639 175.534 174.900 -0.008 0.000 1.301 634 G CA 0.762 45.917 45.100 0.093 0.000 0.974 634 G HN 1.192 nan 8.290 nan 0.000 0.547 635 A N -0.937 121.702 122.820 -0.301 0.000 2.275 635 A HA 0.604 4.924 4.320 0.000 0.000 0.212 635 A C 0.263 177.666 177.584 -0.301 0.000 1.201 635 A CA 1.367 53.138 52.037 -0.444 0.000 0.843 635 A CB -0.037 18.525 19.000 -0.729 0.000 0.873 635 A HN 1.080 nan 8.150 nan 0.000 0.492 636 Y N -1.286 119.117 120.300 0.172 0.000 2.462 636 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 636 Y C -0.218 175.810 175.900 0.214 0.000 0.976 636 Y CA -2.479 55.730 58.100 0.180 0.000 1.044 636 Y CB 0.201 38.701 38.460 0.066 0.000 1.230 636 Y HN 0.273 nan 8.280 nan 0.000 0.455 637 Y N 0.375 120.833 120.300 0.264 0.000 2.565 637 Y HA 0.904 5.454 4.550 0.000 0.000 0.325 637 Y C -1.516 174.462 175.900 0.131 0.000 1.221 637 Y CA -2.010 56.134 58.100 0.074 0.000 1.316 637 Y CB 1.115 39.422 38.460 -0.255 0.000 1.404 637 Y HN 0.639 nan 8.280 nan 0.000 0.527 638 L N 1.857 123.189 121.223 0.181 0.000 2.422 638 L HA 0.454 4.794 4.340 0.000 0.000 0.264 638 L C -0.707 176.197 176.870 0.057 0.000 0.984 638 L CA -1.038 53.794 54.840 -0.015 0.000 0.819 638 L CB 2.456 44.458 42.059 -0.094 0.000 1.330 638 L HN 0.936 nan 8.230 nan 0.000 0.410 639 K N 2.677 123.036 120.400 -0.068 0.000 2.583 639 K HA 0.868 5.188 4.320 0.000 0.000 0.263 639 K C -1.363 174.991 176.600 -0.411 0.000 1.038 639 K CA -0.888 55.356 56.287 -0.072 0.000 1.031 639 K CB 1.800 34.465 32.500 0.275 0.000 1.399 639 K HN 0.319 nan 8.250 nan 0.000 0.531 640 L N -0.214 120.638 121.223 -0.618 0.000 2.700 640 L HA 0.235 4.575 4.340 0.000 0.000 0.255 640 L C -1.894 174.549 176.870 -0.712 0.000 0.933 640 L CA -0.189 54.300 54.840 -0.585 0.000 0.920 640 L CB 2.364 44.124 42.059 -0.498 0.000 1.472 640 L HN 0.771 nan 8.230 nan 0.000 0.426 641 E N 2.298 122.224 120.200 -0.456 0.000 2.313 641 E HA 0.287 4.637 4.350 0.000 0.000 0.272 641 E C 0.040 176.629 176.600 -0.018 0.000 1.038 641 E CA -0.528 55.708 56.400 -0.273 0.000 0.863 641 E CB 0.910 30.544 29.700 -0.111 0.000 1.060 641 E HN 0.587 nan 8.360 nan 0.000 0.402 642 N N 1.539 120.298 118.700 0.100 0.000 2.069 642 N HA -0.200 4.540 4.740 0.000 0.000 0.191 642 N C 1.233 176.848 175.510 0.175 0.000 1.031 642 N CA 1.367 54.590 53.050 0.288 0.000 0.852 642 N CB 0.008 38.685 38.487 0.316 0.000 1.018 642 N HN 0.461 nan 8.380 nan 0.000 0.423 643 Q N -0.420 119.428 119.800 0.080 0.000 2.435 643 Q HA 0.063 4.403 4.340 0.000 0.000 0.207 643 Q C -0.198 175.823 176.000 0.035 0.000 0.956 643 Q CA 0.305 56.130 55.803 0.036 0.000 0.917 643 Q CB 0.232 28.981 28.738 0.019 0.000 0.997 643 Q HN 0.269 nan 8.270 nan 0.000 0.497 644 S N -0.803 114.921 115.700 0.039 0.000 2.575 644 S HA 0.180 4.650 4.470 0.000 0.000 0.278 644 S C 0.221 174.832 174.600 0.019 0.000 1.139 644 S CA -0.887 57.326 58.200 0.022 0.000 0.954 644 S CB 1.595 64.792 63.200 -0.004 0.000 1.054 644 S HN 0.178 nan 8.310 nan 0.000 0.483 645 L N 3.361 124.607 121.223 0.039 0.000 2.217 645 L HA 0.123 4.463 4.340 0.000 0.000 0.211 645 L C 2.146 178.987 176.870 -0.049 0.000 1.107 645 L CA 2.044 56.897 54.840 0.022 0.000 0.783 645 L CB -1.110 41.001 42.059 0.086 0.000 0.919 645 L HN 0.948 nan 8.230 nan 0.000 0.442 646 K N 1.128 121.503 120.400 -0.040 0.000 2.280 646 K HA -0.114 4.206 4.320 0.000 0.000 0.202 646 K C 0.859 177.397 176.600 -0.104 0.000 1.047 646 K CA 0.703 56.952 56.287 -0.063 0.000 0.942 646 K CB -0.558 31.920 32.500 -0.038 0.000 0.739 646 K HN 0.360 nan 8.250 nan 0.000 0.457 647 S N 1.484 117.122 115.700 -0.103 0.000 2.752 647 S HA 0.175 4.645 4.470 0.000 0.000 0.329 647 S C -0.086 174.369 174.600 -0.242 0.000 1.204 647 S CA -0.062 58.053 58.200 -0.142 0.000 1.252 647 S CB -0.851 62.270 63.200 -0.132 0.000 1.053 647 S HN 0.190 nan 8.310 nan 0.000 0.533 648 V N 2.167 121.957 119.914 -0.207 0.000 3.203 648 V HA 0.795 4.915 4.120 0.000 0.000 0.305 648 V C -1.224 174.781 176.094 -0.147 0.000 1.361 648 V CA -1.374 60.770 62.300 -0.261 0.000 1.066 648 V CB 1.834 33.426 31.823 -0.385 0.000 1.085 648 V HN 0.694 nan 8.190 nan 0.000 0.456 649 K N -0.001 120.294 120.400 -0.176 0.000 2.609 649 K HA 0.559 4.879 4.320 0.000 0.000 0.261 649 K C -1.778 174.748 176.600 -0.124 0.000 0.945 649 K CA -0.311 55.937 56.287 -0.066 0.000 0.898 649 K CB 1.708 34.248 32.500 0.065 0.000 1.349 649 K HN 0.482 nan 8.250 nan 0.000 0.420 650 F N 0.631 120.551 119.950 -0.050 0.000 2.348 650 F HA 0.796 5.323 4.527 0.000 0.000 0.308 650 F C 1.327 176.999 175.800 -0.213 0.000 1.175 650 F CA 0.599 58.514 58.000 -0.142 0.000 1.080 650 F CB 1.545 40.457 39.000 -0.146 0.000 1.341 650 F HN 0.640 nan 8.300 nan 0.000 0.518 651 G N -0.551 108.156 108.800 -0.156 0.000 2.428 651 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 651 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 651 G C -1.862 172.796 174.900 -0.403 0.000 1.303 651 G CA -0.319 44.575 45.100 -0.344 0.000 0.825 651 G HN 0.827 nan 8.290 nan 0.000 0.484 652 S N -1.580 114.098 115.700 -0.036 0.000 2.595 652 S HA 0.643 5.113 4.470 0.000 0.000 0.281 652 S C 0.847 175.825 174.600 0.629 0.000 1.117 652 S CA -0.523 57.850 58.200 0.290 0.000 0.873 652 S CB 1.659 65.038 63.200 0.298 0.000 1.108 652 S HN 0.621 nan 8.310 nan 0.000 0.477 653 I N 1.899 122.824 120.570 0.591 0.000 2.162 653 I HA -0.010 4.160 4.170 0.000 0.000 0.238 653 I C 2.672 178.998 176.117 0.347 0.000 1.076 653 I CA 1.080 62.734 61.300 0.590 0.000 1.353 653 I CB -0.351 37.920 38.000 0.452 0.000 1.063 653 I HN 0.841 nan 8.210 nan 0.000 0.408 654 K N 0.685 121.184 120.400 0.165 0.000 2.032 654 K HA -0.195 4.125 4.320 0.000 0.000 0.209 654 K C 2.261 178.900 176.600 0.064 0.000 1.048 654 K CA 2.055 58.369 56.287 0.044 0.000 0.927 654 K CB -0.034 32.446 32.500 -0.033 0.000 0.712 654 K HN 0.096 nan 8.250 nan 0.000 0.441 655 S N 0.220 115.984 115.700 0.107 0.000 2.371 655 S HA -0.045 4.425 4.470 0.000 0.000 0.219 655 S C 1.175 175.833 174.600 0.096 0.000 1.040 655 S CA 1.180 59.429 58.200 0.081 0.000 0.958 655 S CB -0.112 63.132 63.200 0.073 0.000 0.860 655 S HN 0.391 nan 8.310 nan 0.000 0.487 656 D N -0.239 120.265 120.400 0.173 0.000 2.149 656 D HA -0.010 4.630 4.640 0.000 0.000 0.201 656 D C 1.379 177.683 176.300 0.006 0.000 0.972 656 D CA 0.775 54.849 54.000 0.123 0.000 0.835 656 D CB -0.097 40.865 40.800 0.270 0.000 0.966 656 D HN 0.465 nan 8.370 nan 0.000 0.476 657 W N 0.345 121.679 121.300 0.057 0.000 2.525 657 W HA 0.261 4.921 4.660 0.000 0.000 0.288 657 W C 0.140 176.605 176.519 -0.091 0.000 1.200 657 W CA 0.162 57.488 57.345 -0.032 0.000 1.349 657 W CB 0.318 29.783 29.460 0.009 0.000 1.102 657 W HN -0.192 nan 8.180 nan 0.000 0.558 658 L N 0.337 121.622 121.223 0.102 0.000 2.313 658 L HA 0.523 4.863 4.340 0.000 0.000 0.283 658 L C 0.827 177.679 176.870 -0.030 0.000 1.013 658 L CA -1.020 53.788 54.840 -0.053 0.000 0.816 658 L CB 1.069 42.999 42.059 -0.215 0.000 1.236 658 L HN -0.148 nan 8.230 nan 0.000 0.419 659 G N 2.138 110.922 108.800 -0.027 0.000 2.687 659 G HA2 0.273 4.233 3.960 0.000 0.000 0.288 659 G HA3 0.273 4.233 3.960 0.000 0.000 0.288 659 G C -0.231 174.652 174.900 -0.028 0.000 0.713 659 G CA 0.137 45.225 45.100 -0.020 0.000 2.023 659 G HN 0.596 nan 8.290 nan 0.000 0.529 660 C N 0.000 119.284 119.300 -0.026 0.000 2.653 660 C HA 0.000 4.460 4.460 0.000 0.000 0.325 660 C CA 0.000 59.001 59.018 -0.028 0.000 1.963 660 C CB 0.000 27.716 27.740 -0.039 0.000 2.134 660 C HN 0.000 nan 8.230 nan 0.000 0.568