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 3bi1_1_A DATA FIRST_RESID 55 DATA SEQUENCE KHNMKAFLDE LKAENIKKFL YNFTQIPHLA GTEQNFQLAK QIQSQWKEFG DATA SEQUENCE LDSVELAHYD VLLSYPNKTH PNYISIINED GNEIFNTSLF EPPPPGYENV DATA SEQUENCE SDIVPPFSAF SPQGMPEGDL VYVNYARTED FFKLERDMKI NCSGKIVIAR DATA SEQUENCE YGKVFRGNKV KNAQLAGAKG VILYSDPADY FAPGVKSYPD GWNLPGGGVQ DATA SEQUENCE RGNILNLNGA GDPLTPGYPA NEYAYRRGIA EAVGLPSIPV HPIGYYDAQK DATA SEQUENCE LLEKMGGSAP PDSSWRGSLK VPYNVGPGFT GNFSTQKVKM HIHSTNEVTR DATA SEQUENCE IYNVIGTLRG AVEPDRYVIL GGHRDSWVFG GIDPQSGAAV VHEIVRSFGT DATA SEQUENCE LKKEGWRPRR TILFASWDAE EFGLLGSTEW AEENSRLLQE RGVAYINADS DATA SEQUENCE SIEGNYTLRV DCTPLMYSLV HNLTKELKSP DEGFEGKSLY ESWTKKSPSP DATA SEQUENCE EFSGMPRISK LGSGNDFEVF FQRLGIASGR ARYTKNWETN KFSGYPLYHS DATA SEQUENCE VYETYELVEK FYDPMFKYHL TVAQVRGGMV FELANSIVLP FDCRDYAVVL DATA SEQUENCE RKYADKIYSI SMKHPQEMKT YSVSFDSLFS AVKNFTEIAS KFSERLQDFX DATA SEQUENCE XSNPIVLRMM NDQLMFLERA FIDPLGLPDR PFYRHVIYAP SSHNKYAGES DATA SEQUENCE FPGIYDALFD IESKVDPSKA WGEVKRQIYV AAFTVQAAAE TLSEVA 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 55 K HA 0.000 nan 4.320 nan 0.000 0.191 55 K C 0.000 176.518 176.600 -0.137 0.000 0.988 55 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 55 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 56 H N 3.547 122.637 119.070 0.033 0.000 2.741 56 H HA 0.309 4.865 4.556 -0.000 0.000 0.261 56 H C -0.545 174.799 175.328 0.028 0.000 1.365 56 H CA -0.388 55.636 56.048 -0.040 0.000 1.266 56 H CB -0.053 29.708 29.762 -0.001 0.000 1.485 56 H HN 0.718 nan 8.280 nan 0.000 0.529 57 N N 0.250 118.999 118.700 0.081 0.000 3.091 57 N HA 0.197 4.937 4.740 -0.001 0.000 0.329 57 N C 0.984 176.317 175.510 -0.294 0.000 1.430 57 N CA -0.851 52.245 53.050 0.077 0.000 0.755 57 N CB 1.626 40.140 38.487 0.046 0.000 1.626 57 N HN 0.146 nan 8.380 nan 0.000 0.614 58 M N 0.452 119.736 119.600 -0.527 0.000 2.159 58 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 58 M C 2.224 178.236 176.300 -0.481 0.000 1.063 58 M CA 1.687 56.353 55.300 -1.056 0.000 1.110 58 M CB -0.158 32.019 32.600 -0.706 0.000 1.374 58 M HN 0.663 nan 8.290 nan 0.000 0.411 59 K N 0.112 120.349 120.400 -0.271 0.000 2.063 59 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 59 K C 1.756 178.237 176.600 -0.198 0.000 1.048 59 K CA 1.529 57.703 56.287 -0.188 0.000 0.928 59 K CB -0.181 32.246 32.500 -0.122 0.000 0.713 59 K HN 0.423 nan 8.250 nan 0.000 0.442 60 A N 0.967 123.678 122.820 -0.182 0.000 1.877 60 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 60 A C 2.000 179.450 177.584 -0.223 0.000 1.186 60 A CA 1.542 53.485 52.037 -0.157 0.000 0.620 60 A CB -0.901 18.052 19.000 -0.078 0.000 0.822 60 A HN 0.550 nan 8.150 nan 0.000 0.443 61 F N 0.769 120.464 119.950 -0.424 0.000 2.069 61 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 61 F C 1.893 177.461 175.800 -0.387 0.000 1.113 61 F CA 1.966 59.678 58.000 -0.479 0.000 1.214 61 F CB -0.467 38.141 39.000 -0.653 0.000 0.978 61 F HN 0.144 nan 8.300 nan 0.000 0.474 62 L N -0.013 120.858 121.223 -0.586 0.000 2.083 62 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 62 L C 2.057 178.660 176.870 -0.445 0.000 1.083 62 L CA 1.483 55.991 54.840 -0.553 0.000 0.752 62 L CB -0.855 41.050 42.059 -0.256 0.000 0.899 62 L HN 0.100 nan 8.230 nan 0.000 0.433 63 D N -0.459 119.740 120.400 -0.334 0.000 2.269 63 D HA -0.171 4.469 4.640 -0.001 0.000 0.208 63 D C 2.042 178.179 176.300 -0.271 0.000 0.963 63 D CA 0.769 54.618 54.000 -0.251 0.000 0.864 63 D CB 0.111 40.800 40.800 -0.185 0.000 0.936 63 D HN 0.242 nan 8.370 nan 0.000 0.505 64 E N 0.157 120.149 120.200 -0.346 0.000 2.285 64 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 64 E C 0.353 176.753 176.600 -0.333 0.000 0.997 64 E CA 0.088 56.301 56.400 -0.312 0.000 0.845 64 E CB -0.059 29.450 29.700 -0.317 0.000 0.782 64 E HN 0.206 nan 8.360 nan 0.000 0.491 65 L N 1.884 122.854 121.223 -0.421 0.000 2.499 65 L HA 0.101 4.441 4.340 -0.001 0.000 0.273 65 L C 0.153 176.880 176.870 -0.238 0.000 1.195 65 L CA 0.294 54.927 54.840 -0.344 0.000 0.882 65 L CB 0.362 42.194 42.059 -0.380 0.000 1.133 65 L HN -0.072 nan 8.230 nan 0.000 0.483 66 K N 2.316 122.595 120.400 -0.202 0.000 2.397 66 K HA 0.384 4.704 4.320 -0.001 0.000 0.253 66 K C 0.460 176.960 176.600 -0.166 0.000 0.932 66 K CA -0.470 55.708 56.287 -0.181 0.000 0.795 66 K CB 1.961 34.341 32.500 -0.200 0.000 1.159 66 K HN 0.579 nan 8.250 nan 0.000 0.424 67 A N 1.937 124.680 122.820 -0.128 0.000 1.917 67 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 67 A C 1.928 179.385 177.584 -0.211 0.000 1.182 67 A CA 2.171 54.154 52.037 -0.089 0.000 0.633 67 A CB -0.242 18.742 19.000 -0.027 0.000 0.819 67 A HN 0.777 nan 8.150 nan 0.000 0.448 68 E N 0.575 120.636 120.200 -0.232 0.000 2.153 68 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 68 E C 1.695 178.040 176.600 -0.425 0.000 0.988 68 E CA 1.523 57.739 56.400 -0.306 0.000 0.811 68 E CB -0.254 29.307 29.700 -0.233 0.000 0.746 68 E HN 0.595 nan 8.360 nan 0.000 0.466 69 N N -0.013 118.423 118.700 -0.439 0.000 2.171 69 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 69 N C 1.881 176.892 175.510 -0.831 0.000 1.021 69 N CA 1.200 53.825 53.050 -0.709 0.000 0.854 69 N CB -0.201 37.933 38.487 -0.588 0.000 0.994 69 N HN 0.283 nan 8.380 nan 0.000 0.426 70 I N 1.325 121.633 120.570 -0.437 0.000 2.226 70 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 70 I C 2.448 178.298 176.117 -0.445 0.000 1.100 70 I CA 1.079 62.244 61.300 -0.225 0.000 1.374 70 I CB -0.187 37.805 38.000 -0.014 0.000 1.057 70 I HN 0.132 nan 8.210 nan 0.000 0.413 71 K N 1.627 121.527 120.400 -0.834 0.000 2.032 71 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 71 K C 2.134 178.425 176.600 -0.515 0.000 1.048 71 K CA 1.645 57.224 56.287 -1.180 0.000 0.927 71 K CB 0.007 31.732 32.500 -1.293 0.000 0.712 71 K HN 0.190 nan 8.250 nan 0.000 0.441 72 K N -0.375 119.726 120.400 -0.498 0.000 2.063 72 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 72 K C 2.050 178.529 176.600 -0.201 0.000 1.048 72 K CA 1.627 57.701 56.287 -0.354 0.000 0.928 72 K CB -0.207 32.039 32.500 -0.423 0.000 0.713 72 K HN 0.093 nan 8.250 nan 0.000 0.442 73 F N 0.815 120.595 119.950 -0.282 0.000 2.146 73 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 73 F C 2.157 177.537 175.800 -0.700 0.000 1.096 73 F CA 0.404 58.065 58.000 -0.564 0.000 1.275 73 F CB -0.984 37.735 39.000 -0.468 0.000 1.008 73 F HN -0.044 nan 8.300 nan 0.000 0.480 74 L N -0.592 120.559 121.223 -0.120 0.000 2.012 74 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 74 L C 2.380 179.330 176.870 0.133 0.000 1.073 74 L CA 1.754 56.645 54.840 0.083 0.000 0.748 74 L CB -1.297 40.935 42.059 0.287 0.000 0.891 74 L HN 0.208 nan 8.230 nan 0.000 0.431 75 Y N 0.492 120.734 120.300 -0.097 0.000 2.114 75 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 75 Y C 2.672 178.481 175.900 -0.152 0.000 1.165 75 Y CA 2.373 60.234 58.100 -0.398 0.000 1.148 75 Y CB -0.531 37.536 38.460 -0.656 0.000 0.972 75 Y HN 0.468 nan 8.280 nan 0.000 0.504 76 N N -0.421 118.268 118.700 -0.018 0.000 2.223 76 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 76 N C 1.141 176.758 175.510 0.178 0.000 1.016 76 N CA 1.321 54.392 53.050 0.035 0.000 0.863 76 N CB -0.307 38.209 38.487 0.048 0.000 0.983 76 N HN 0.322 nan 8.380 nan 0.000 0.429 77 F N 0.399 120.368 119.950 0.032 0.000 2.797 77 F HA 0.148 4.675 4.527 -0.001 0.000 0.302 77 F C 1.684 177.598 175.800 0.191 0.000 1.130 77 F CA 0.552 58.567 58.000 0.026 0.000 1.387 77 F CB -0.431 38.556 39.000 -0.022 0.000 1.107 77 F HN 0.057 nan 8.300 nan 0.000 0.577 78 T N -4.611 110.127 114.554 0.307 0.000 3.231 78 T HA 0.131 4.480 4.350 -0.001 0.000 0.292 78 T C 1.219 176.054 174.700 0.226 0.000 1.001 78 T CA -0.152 62.148 62.100 0.334 0.000 0.920 78 T CB 0.269 69.326 68.868 0.315 0.000 1.140 78 T HN -0.091 nan 8.240 nan 0.000 0.525 79 Q N 1.502 121.366 119.800 0.107 0.000 2.331 79 Q HA 0.355 4.694 4.340 -0.001 0.000 0.203 79 Q C 1.065 177.199 176.000 0.224 0.000 0.944 79 Q CA 0.562 56.371 55.803 0.010 0.000 0.892 79 Q CB 0.349 29.004 28.738 -0.139 0.000 0.983 79 Q HN 0.852 nan 8.270 nan 0.000 0.482 80 I N -3.776 116.939 120.570 0.242 0.000 3.074 80 I HA 0.572 4.741 4.170 -0.001 0.000 0.310 80 I C -2.861 173.173 176.117 -0.139 0.000 1.153 80 I CA -3.034 58.364 61.300 0.163 0.000 0.993 80 I CB 2.409 40.391 38.000 -0.030 0.000 1.237 80 I HN -0.327 nan 8.210 nan 0.000 0.443 81 P HA 0.213 nan 4.420 nan 0.000 0.271 81 P C -1.214 175.786 177.300 -0.499 0.000 1.218 81 P CA 0.251 63.109 63.100 -0.403 0.000 0.780 81 P CB 0.123 31.608 31.700 -0.360 0.000 0.901 82 H N 0.629 119.698 119.070 -0.002 0.000 2.471 82 H HA 0.285 4.840 4.556 -0.000 0.000 0.234 82 H C -0.319 175.027 175.328 0.030 0.000 1.388 82 H CA -0.744 55.312 56.048 0.014 0.000 1.198 82 H CB -0.173 29.588 29.762 -0.002 0.000 1.714 82 H HN 0.206 nan 8.280 nan 0.000 0.536 83 L N 1.857 123.143 121.223 0.105 0.000 2.490 83 L HA 0.294 4.634 4.340 -0.001 0.000 0.274 83 L C 0.505 177.490 176.870 0.192 0.000 1.201 83 L CA -0.076 54.856 54.840 0.154 0.000 0.869 83 L CB 0.124 42.321 42.059 0.231 0.000 1.123 83 L HN 0.459 nan 8.230 nan 0.000 0.484 84 A N 3.934 126.876 122.820 0.204 0.000 2.561 84 A HA 0.428 4.748 4.320 -0.001 0.000 0.234 84 A C 1.387 179.039 177.584 0.114 0.000 1.055 84 A CA 0.454 52.570 52.037 0.131 0.000 0.756 84 A CB -0.673 18.355 19.000 0.046 0.000 0.986 84 A HN 1.920 nan 8.150 nan 0.000 0.505 85 G N 1.231 110.106 108.800 0.124 0.000 2.179 85 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.260 85 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.260 85 G C 0.585 175.554 174.900 0.116 0.000 0.977 85 G CA 1.268 46.447 45.100 0.132 0.000 0.641 85 G HN 2.167 nan 8.290 nan 0.000 0.533 86 T N -2.062 112.562 114.554 0.116 0.000 2.902 86 T HA 0.655 5.005 4.350 -0.001 0.000 0.280 86 T C 1.051 175.808 174.700 0.095 0.000 0.992 86 T CA 0.535 62.666 62.100 0.052 0.000 1.015 86 T CB 2.211 71.097 68.868 0.029 0.000 1.044 86 T HN 0.163 nan 8.240 nan 0.000 0.520 87 E N 0.364 120.597 120.200 0.055 0.000 2.118 87 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 87 E C 2.094 178.774 176.600 0.133 0.000 0.992 87 E CA 1.494 57.954 56.400 0.101 0.000 0.804 87 E CB -0.330 29.400 29.700 0.050 0.000 0.741 87 E HN 0.623 nan 8.360 nan 0.000 0.458 88 Q N 0.094 119.946 119.800 0.086 0.000 2.170 88 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 88 Q C 1.912 178.030 176.000 0.197 0.000 0.976 88 Q CA 1.359 57.221 55.803 0.099 0.000 0.858 88 Q CB -0.500 28.245 28.738 0.013 0.000 0.907 88 Q HN 0.405 nan 8.270 nan 0.000 0.433 89 N N 0.295 119.110 118.700 0.192 0.000 2.300 89 N HA -0.122 4.618 4.740 -0.001 0.000 0.179 89 N C 1.582 177.145 175.510 0.089 0.000 1.016 89 N CA 0.418 53.572 53.050 0.174 0.000 0.876 89 N CB -0.116 38.482 38.487 0.184 0.000 0.979 89 N HN 0.157 nan 8.380 nan 0.000 0.432 90 F N 2.127 122.045 119.950 -0.053 0.000 2.146 90 F HA -0.022 4.504 4.527 -0.000 0.000 0.298 90 F C 2.313 177.967 175.800 -0.244 0.000 1.096 90 F CA 1.253 59.102 58.000 -0.252 0.000 1.275 90 F CB -0.331 38.475 39.000 -0.324 0.000 1.008 90 F HN -0.012 nan 8.300 nan 0.000 0.480 91 Q N 0.246 119.900 119.800 -0.243 0.000 2.124 91 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 91 Q C 2.324 178.127 176.000 -0.330 0.000 0.977 91 Q CA 1.484 57.084 55.803 -0.339 0.000 0.850 91 Q CB -0.982 27.688 28.738 -0.113 0.000 0.901 91 Q HN 0.499 nan 8.270 nan 0.000 0.429 92 L N 0.592 121.671 121.223 -0.241 0.000 2.093 92 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 92 L C 2.114 178.719 176.870 -0.441 0.000 1.085 92 L CA 1.825 56.461 54.840 -0.341 0.000 0.755 92 L CB -0.823 40.947 42.059 -0.481 0.000 0.904 92 L HN 0.108 nan 8.230 nan 0.000 0.435 93 A N -0.445 122.127 122.820 -0.413 0.000 1.908 93 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 93 A C 2.352 179.644 177.584 -0.486 0.000 1.181 93 A CA 2.129 53.912 52.037 -0.424 0.000 0.627 93 A CB -0.531 18.289 19.000 -0.300 0.000 0.818 93 A HN 0.513 nan 8.150 nan 0.000 0.445 94 K N -0.881 119.168 120.400 -0.584 0.000 2.097 94 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 94 K C 2.391 178.761 176.600 -0.384 0.000 1.050 94 K CA 1.304 57.283 56.287 -0.513 0.000 0.938 94 K CB -0.148 31.968 32.500 -0.641 0.000 0.718 94 K HN 0.706 nan 8.250 nan 0.000 0.442 95 Q N 1.208 120.791 119.800 -0.363 0.000 2.050 95 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 95 Q C 2.044 177.844 176.000 -0.333 0.000 0.980 95 Q CA 1.412 57.046 55.803 -0.281 0.000 0.840 95 Q CB -0.020 28.586 28.738 -0.221 0.000 0.898 95 Q HN 0.314 nan 8.270 nan 0.000 0.424 96 I N 0.628 120.912 120.570 -0.477 0.000 2.226 96 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 96 I C 2.741 178.417 176.117 -0.735 0.000 1.100 96 I CA 1.377 62.271 61.300 -0.677 0.000 1.374 96 I CB -0.483 36.955 38.000 -0.937 0.000 1.057 96 I HN 0.435 nan 8.210 nan 0.000 0.413 97 Q N 1.184 120.654 119.800 -0.549 0.000 2.061 97 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 97 Q C 2.362 178.223 176.000 -0.231 0.000 0.984 97 Q CA 2.735 58.326 55.803 -0.353 0.000 0.846 97 Q CB -0.047 28.540 28.738 -0.253 0.000 0.902 97 Q HN 0.586 nan 8.270 nan 0.000 0.421 98 S N -0.214 115.343 115.700 -0.239 0.000 2.368 98 S HA -0.209 4.261 4.470 -0.001 0.000 0.225 98 S C 1.886 176.358 174.600 -0.213 0.000 1.030 98 S CA 1.321 59.415 58.200 -0.177 0.000 0.999 98 S CB -0.376 62.727 63.200 -0.162 0.000 0.844 98 S HN 0.486 nan 8.310 nan 0.000 0.459 99 Q N -0.501 119.111 119.800 -0.314 0.000 2.079 99 Q HA -0.047 4.293 4.340 -0.001 0.000 0.200 99 Q C 1.922 177.483 176.000 -0.731 0.000 0.974 99 Q CA 1.351 56.813 55.803 -0.567 0.000 0.840 99 Q CB -0.257 28.137 28.738 -0.574 0.000 0.898 99 Q HN 0.665 nan 8.270 nan 0.000 0.430 100 W N 1.643 122.589 121.300 -0.589 0.000 2.342 100 W HA -0.115 4.545 4.660 -0.000 0.000 0.297 100 W C 1.894 178.291 176.519 -0.202 0.000 1.213 100 W CA 0.731 57.852 57.345 -0.373 0.000 1.251 100 W CB -0.376 28.973 29.460 -0.185 0.000 1.136 100 W HN 0.130 nan 8.180 nan 0.000 0.526 101 K N -0.162 120.267 120.400 0.048 0.000 2.026 101 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 101 K C 1.928 178.540 176.600 0.020 0.000 1.048 101 K CA 1.478 57.787 56.287 0.035 0.000 0.929 101 K CB -0.562 31.942 32.500 0.007 0.000 0.713 101 K HN -0.012 nan 8.250 nan 0.000 0.439 102 E N 0.606 120.777 120.200 -0.049 0.000 2.110 102 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 102 E C 1.685 178.374 176.600 0.149 0.000 0.988 102 E CA 1.172 57.575 56.400 0.004 0.000 0.804 102 E CB 0.026 29.693 29.700 -0.055 0.000 0.745 102 E HN 0.182 nan 8.360 nan 0.000 0.458 103 F N -0.243 119.716 119.950 0.015 0.000 2.451 103 F HA 0.113 4.640 4.527 -0.000 0.000 0.299 103 F C 2.021 177.815 175.800 -0.010 0.000 1.101 103 F CA 1.238 59.226 58.000 -0.020 0.000 1.436 103 F CB -0.197 38.748 39.000 -0.092 0.000 1.074 103 F HN 0.276 nan 8.300 nan 0.000 0.553 104 G N -0.510 108.400 108.800 0.184 0.000 2.227 104 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.168 104 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.168 104 G C 0.237 175.195 174.900 0.098 0.000 1.006 104 G CA -0.378 44.796 45.100 0.123 0.000 0.684 104 G HN 0.154 nan 8.290 nan 0.000 0.489 105 L N 0.993 122.267 121.223 0.086 0.000 2.483 105 L HA 0.187 4.527 4.340 -0.001 0.000 0.275 105 L C 1.421 178.337 176.870 0.077 0.000 1.220 105 L CA -0.084 54.801 54.840 0.074 0.000 0.833 105 L CB 0.318 42.418 42.059 0.068 0.000 1.102 105 L HN 0.054 nan 8.230 nan 0.000 0.490 106 D N 0.197 120.638 120.400 0.068 0.000 2.117 106 D HA -0.056 4.583 4.640 -0.001 0.000 0.198 106 D C 0.610 176.947 176.300 0.062 0.000 0.982 106 D CA 1.239 55.273 54.000 0.056 0.000 0.828 106 D CB 0.293 41.118 40.800 0.040 0.000 0.967 106 D HN 0.613 nan 8.370 nan 0.000 0.464 107 S N -0.752 114.993 115.700 0.076 0.000 2.556 107 S HA 0.599 5.069 4.470 -0.001 0.000 0.271 107 S C -0.908 173.760 174.600 0.114 0.000 1.135 107 S CA -0.892 57.358 58.200 0.083 0.000 0.858 107 S CB 2.796 66.042 63.200 0.077 0.000 1.114 107 S HN -0.142 nan 8.310 nan 0.000 0.468 108 V N 1.848 121.829 119.914 0.112 0.000 2.567 108 V HA 0.607 4.727 4.120 -0.001 0.000 0.298 108 V C -1.110 175.042 176.094 0.098 0.000 1.047 108 V CA -0.495 61.891 62.300 0.142 0.000 0.880 108 V CB 1.509 33.431 31.823 0.164 0.000 1.009 108 V HN 0.935 nan 8.190 nan 0.000 0.429 109 E N 3.625 123.892 120.200 0.111 0.000 2.299 109 E HA 0.656 5.005 4.350 -0.001 0.000 0.265 109 E C -1.060 175.603 176.600 0.105 0.000 0.911 109 E CA -0.806 55.657 56.400 0.105 0.000 0.789 109 E CB 3.088 32.869 29.700 0.135 0.000 1.246 109 E HN 0.494 nan 8.360 nan 0.000 0.427 110 L N 0.958 122.258 121.223 0.128 0.000 2.289 110 L HA 0.585 4.925 4.340 -0.001 0.000 0.285 110 L C -0.008 177.002 176.870 0.233 0.000 1.049 110 L CA -0.895 54.058 54.840 0.189 0.000 0.804 110 L CB 1.308 43.522 42.059 0.257 0.000 1.195 110 L HN 0.442 nan 8.230 nan 0.000 0.428 111 A N 3.445 126.405 122.820 0.234 0.000 2.291 111 A HA 0.550 4.870 4.320 -0.001 0.000 0.311 111 A C -0.588 176.973 177.584 -0.039 0.000 1.224 111 A CA -0.598 51.517 52.037 0.129 0.000 0.821 111 A CB 0.267 19.511 19.000 0.406 0.000 1.172 111 A HN 0.828 nan 8.150 nan 0.000 0.494 112 H N 0.600 119.453 119.070 -0.361 0.000 2.616 112 H HA 0.806 5.361 4.556 -0.000 0.000 0.353 112 H C -1.835 172.934 175.328 -0.931 0.000 1.170 112 H CA -0.709 55.026 56.048 -0.522 0.000 1.212 112 H CB 1.259 30.737 29.762 -0.473 0.000 1.653 112 H HN 0.518 nan 8.280 nan 0.000 0.537 113 Y N -0.645 119.625 120.300 -0.049 0.000 2.597 113 Y HA 0.233 4.783 4.550 -0.001 0.000 0.340 113 Y C -0.810 175.050 175.900 -0.066 0.000 1.097 113 Y CA -1.075 56.986 58.100 -0.064 0.000 1.037 113 Y CB 2.058 40.489 38.460 -0.048 0.000 1.305 113 Y HN 0.578 nan 8.280 nan 0.000 0.463 114 D N 2.455 122.907 120.400 0.087 0.000 2.453 114 D HA 0.474 5.114 4.640 -0.001 0.000 0.238 114 D C -0.888 175.425 176.300 0.022 0.000 1.088 114 D CA -0.113 53.899 54.000 0.020 0.000 0.854 114 D CB 1.770 42.571 40.800 0.003 0.000 1.076 114 D HN 0.404 nan 8.370 nan 0.000 0.533 115 V N -0.450 119.469 119.914 0.010 0.000 2.960 115 V HA 0.553 4.673 4.120 -0.001 0.000 0.315 115 V C -0.302 175.797 176.094 0.009 0.000 1.087 115 V CA -1.203 61.099 62.300 0.003 0.000 0.982 115 V CB 2.162 33.983 31.823 -0.002 0.000 1.039 115 V HN 0.255 nan 8.190 nan 0.000 0.437 116 L N 2.994 124.244 121.223 0.045 0.000 2.433 116 L HA 0.484 4.824 4.340 -0.001 0.000 0.275 116 L C -0.319 176.670 176.870 0.200 0.000 1.128 116 L CA 0.741 55.654 54.840 0.121 0.000 0.875 116 L CB -0.369 41.791 42.059 0.169 0.000 1.171 116 L HN 0.693 nan 8.230 nan 0.000 0.463 117 L N 3.255 124.457 121.223 -0.036 0.000 0.000 117 L HA 0.719 5.059 4.340 -0.001 0.000 0.000 117 L C -0.144 176.387 176.870 -0.565 0.000 0.000 117 L CA -0.852 53.718 54.840 -0.452 0.000 0.000 117 L CB 1.865 43.380 42.059 -0.908 0.000 0.000 117 L HN 0.590 nan 8.230 nan 0.000 0.000 118 S N -0.727 114.473 115.700 -0.833 0.000 2.546 118 S HA 0.711 5.180 4.470 -0.001 0.000 0.272 118 S C -1.815 172.576 174.600 -0.348 0.000 1.140 118 S CA -0.363 57.546 58.200 -0.485 0.000 0.920 118 S CB 0.941 63.753 63.200 -0.647 0.000 1.083 118 S HN 0.382 nan 8.310 nan 0.000 0.476 119 Y N 2.050 122.366 120.300 0.026 0.000 2.534 119 Y HA 0.543 5.093 4.550 -0.001 0.000 0.345 119 Y C -2.469 173.221 175.900 -0.350 0.000 1.031 119 Y CA -1.957 56.011 58.100 -0.219 0.000 1.022 119 Y CB 1.614 40.000 38.460 -0.124 0.000 1.292 119 Y HN 0.461 nan 8.280 nan 0.000 0.459 120 P HA 0.006 nan 4.420 nan 0.000 0.272 120 P C -0.595 176.664 177.300 -0.069 0.000 1.240 120 P CA -0.269 62.683 63.100 -0.246 0.000 0.791 120 P CB 0.603 32.119 31.700 -0.307 0.000 0.978 121 N N 1.361 120.063 118.700 0.002 0.000 2.408 121 N HA 0.043 4.783 4.740 -0.001 0.000 0.257 121 N C 0.679 176.206 175.510 0.029 0.000 1.064 121 N CA 0.015 53.086 53.050 0.035 0.000 0.952 121 N CB 0.335 38.876 38.487 0.090 0.000 1.093 121 N HN 0.165 nan 8.380 nan 0.000 0.490 122 K N 0.856 121.254 120.400 -0.003 0.000 2.211 122 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 122 K C 1.129 177.736 176.600 0.011 0.000 1.047 122 K CA 1.640 57.920 56.287 -0.011 0.000 0.935 122 K CB 0.122 32.599 32.500 -0.038 0.000 0.728 122 K HN 0.686 nan 8.250 nan 0.000 0.452 123 T N -3.367 111.202 114.554 0.026 0.000 3.174 123 T HA 0.087 4.437 4.350 -0.001 0.000 0.269 123 T C -0.171 174.569 174.700 0.066 0.000 1.017 123 T CA -0.463 61.649 62.100 0.020 0.000 0.899 123 T CB -0.167 68.693 68.868 -0.014 0.000 1.077 123 T HN 0.219 nan 8.240 nan 0.000 0.552 124 H N 1.328 120.383 119.070 -0.024 0.000 2.661 124 H HA 0.351 4.907 4.556 0.000 0.000 0.243 124 H C -3.118 172.263 175.328 0.089 0.000 1.410 124 H CA -1.868 54.154 56.048 -0.043 0.000 1.509 124 H CB 1.241 30.909 29.762 -0.156 0.000 1.761 124 H HN 0.169 nan 8.280 nan 0.000 0.576 125 P HA 0.035 nan 4.420 nan 0.000 0.274 125 P C -0.417 177.042 177.300 0.265 0.000 1.231 125 P CA -0.362 62.853 63.100 0.191 0.000 0.790 125 P CB 0.800 32.580 31.700 0.133 0.000 0.951 126 N N 1.614 120.407 118.700 0.155 0.000 2.529 126 N HA 0.306 5.045 4.740 -0.001 0.000 0.278 126 N C -0.328 175.203 175.510 0.034 0.000 1.146 126 N CA 0.175 53.218 53.050 -0.012 0.000 0.980 126 N CB 0.111 38.508 38.487 -0.151 0.000 1.124 126 N HN 0.547 nan 8.380 nan 0.000 0.458 127 Y N -1.658 118.491 120.300 -0.251 0.000 2.741 127 Y HA 0.618 5.167 4.550 -0.001 0.000 0.339 127 Y C -1.678 174.235 175.900 0.021 0.000 1.226 127 Y CA -1.255 56.759 58.100 -0.144 0.000 1.072 127 Y CB 0.816 39.219 38.460 -0.094 0.000 1.331 127 Y HN 0.271 nan 8.280 nan 0.000 0.453 128 I N 1.999 122.603 120.570 0.057 0.000 2.530 128 I HA 0.628 4.798 4.170 -0.001 0.000 0.297 128 I C -0.575 175.626 176.117 0.140 0.000 1.011 128 I CA -0.731 60.591 61.300 0.036 0.000 1.107 128 I CB 2.281 40.347 38.000 0.109 0.000 1.285 128 I HN 0.689 nan 8.210 nan 0.000 0.436 129 S N 4.878 120.670 115.700 0.153 0.000 2.600 129 S HA 0.651 5.120 4.470 -0.001 0.000 0.300 129 S C -0.497 174.257 174.600 0.256 0.000 1.087 129 S CA -0.608 57.731 58.200 0.233 0.000 0.965 129 S CB 1.879 65.269 63.200 0.317 0.000 1.089 129 S HN 0.319 nan 8.310 nan 0.000 0.496 130 I N 2.711 123.484 120.570 0.339 0.000 2.331 130 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 130 I C -0.446 175.810 176.117 0.231 0.000 0.998 130 I CA -0.534 60.944 61.300 0.296 0.000 1.267 130 I CB 0.786 38.953 38.000 0.279 0.000 1.386 130 I HN 0.524 nan 8.210 nan 0.000 0.476 131 I N 3.517 124.204 120.570 0.194 0.000 2.493 131 I HA 0.543 4.713 4.170 -0.001 0.000 0.298 131 I C -0.335 175.874 176.117 0.153 0.000 0.998 131 I CA -0.866 60.528 61.300 0.157 0.000 1.137 131 I CB 1.554 39.627 38.000 0.122 0.000 1.310 131 I HN 0.500 nan 8.210 nan 0.000 0.445 132 N N 2.983 121.763 118.700 0.133 0.000 2.405 132 N HA 0.114 4.854 4.740 -0.001 0.000 0.269 132 N C 0.514 176.083 175.510 0.099 0.000 1.249 132 N CA -0.436 52.689 53.050 0.126 0.000 0.974 132 N CB 0.474 39.029 38.487 0.114 0.000 1.204 132 N HN 0.812 nan 8.380 nan 0.000 0.565 133 E N -1.215 119.038 120.200 0.088 0.000 2.209 133 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 133 E C -0.077 176.556 176.600 0.056 0.000 0.993 133 E CA 1.121 57.561 56.400 0.067 0.000 0.819 133 E CB -0.060 29.674 29.700 0.058 0.000 0.745 133 E HN 0.515 nan 8.360 nan 0.000 0.477 134 D N -1.100 119.334 120.400 0.058 0.000 2.340 134 D HA 0.029 4.669 4.640 -0.001 0.000 0.220 134 D C 1.003 177.336 176.300 0.055 0.000 1.039 134 D CA 0.855 54.885 54.000 0.050 0.000 0.866 134 D CB 0.617 41.445 40.800 0.047 0.000 0.913 134 D HN 0.354 nan 8.370 nan 0.000 0.523 135 G N 1.518 110.357 108.800 0.065 0.000 2.147 135 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 135 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 135 G C -0.092 174.858 174.900 0.084 0.000 1.005 135 G CA -0.322 44.821 45.100 0.073 0.000 0.713 135 G HN 0.357 nan 8.290 nan 0.000 0.515 136 N N 0.528 119.279 118.700 0.084 0.000 2.479 136 N HA 0.407 5.146 4.740 -0.001 0.000 0.285 136 N C -0.257 175.319 175.510 0.111 0.000 1.075 136 N CA -0.432 52.671 53.050 0.088 0.000 0.967 136 N CB 0.802 39.333 38.487 0.074 0.000 1.137 136 N HN 0.338 nan 8.380 nan 0.000 0.472 137 E N 2.447 122.720 120.200 0.121 0.000 1.996 137 E HA 0.074 4.423 4.350 -0.001 0.000 0.280 137 E C 0.881 177.559 176.600 0.129 0.000 1.092 137 E CA -0.121 56.369 56.400 0.150 0.000 0.862 137 E CB 0.460 30.271 29.700 0.187 0.000 1.066 137 E HN 0.626 nan 8.360 nan 0.000 0.396 138 I N 0.438 121.099 120.570 0.151 0.000 3.578 138 I HA 0.242 4.411 4.170 -0.001 0.000 0.295 138 I C 0.076 176.321 176.117 0.213 0.000 1.280 138 I CA 0.254 61.641 61.300 0.146 0.000 1.347 138 I CB 0.222 38.299 38.000 0.128 0.000 1.051 138 I HN 0.204 nan 8.210 nan 0.000 0.460 139 F N 2.167 122.152 119.950 0.058 0.000 2.604 139 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 139 F C -1.925 173.934 175.800 0.099 0.000 1.136 139 F CA -0.890 57.136 58.000 0.043 0.000 0.989 139 F CB 1.379 40.383 39.000 0.007 0.000 1.258 139 F HN -0.149 nan 8.300 nan 0.000 0.451 140 N N 2.966 121.157 118.700 -0.848 0.000 2.284 140 N HA 0.369 5.108 4.740 -0.001 0.000 0.300 140 N C -0.678 174.256 175.510 -0.960 0.000 1.047 140 N CA -0.387 52.292 53.050 -0.618 0.000 0.821 140 N CB 2.196 40.512 38.487 -0.285 0.000 1.337 140 N HN 0.743 nan 8.380 nan 0.000 0.482 141 T N -1.334 112.935 114.554 -0.475 0.000 2.766 141 T HA 0.267 4.617 4.350 -0.001 0.000 0.295 141 T C 0.671 175.309 174.700 -0.104 0.000 1.024 141 T CA -0.438 61.537 62.100 -0.209 0.000 1.018 141 T CB 0.327 69.250 68.868 0.092 0.000 1.002 141 T HN 0.235 nan 8.240 nan 0.000 0.532 142 S N 0.578 116.251 115.700 -0.045 0.000 2.579 142 S HA 0.190 4.660 4.470 -0.001 0.000 0.275 142 S C 1.313 175.896 174.600 -0.030 0.000 1.345 142 S CA -0.732 57.408 58.200 -0.100 0.000 1.031 142 S CB 0.140 63.260 63.200 -0.133 0.000 0.892 142 S HN 0.602 nan 8.310 nan 0.000 0.529 143 L N 1.492 122.673 121.223 -0.070 0.000 2.529 143 L HA 0.290 4.630 4.340 -0.001 0.000 0.223 143 L C -0.158 176.877 176.870 0.274 0.000 1.113 143 L CA 0.316 55.230 54.840 0.123 0.000 0.861 143 L CB -0.294 41.872 42.059 0.178 0.000 1.012 143 L HN 0.700 nan 8.230 nan 0.000 0.461 144 F N -3.206 116.778 119.950 0.057 0.000 2.770 144 F HA 0.453 4.979 4.527 -0.001 0.000 0.313 144 F C -0.827 175.003 175.800 0.051 0.000 1.154 144 F CA -1.440 56.589 58.000 0.049 0.000 0.923 144 F CB 0.800 39.823 39.000 0.038 0.000 1.301 144 F HN -0.280 nan 8.300 nan 0.000 0.449 145 E N 2.102 122.413 120.200 0.186 0.000 2.313 145 E HA 0.338 4.687 4.350 -0.001 0.000 0.276 145 E C -2.545 174.202 176.600 0.244 0.000 1.031 145 E CA -1.843 54.612 56.400 0.092 0.000 0.857 145 E CB 0.780 30.468 29.700 -0.021 0.000 1.040 145 E HN 0.286 nan 8.360 nan 0.000 0.408 146 P HA 0.008 nan 4.420 nan 0.000 0.262 146 P C -2.400 175.126 177.300 0.376 0.000 1.199 146 P CA -0.769 62.535 63.100 0.340 0.000 0.763 146 P CB -0.141 31.729 31.700 0.284 0.000 0.790 147 P HA 0.173 nan 4.420 nan 0.000 0.272 147 P C -2.463 175.078 177.300 0.401 0.000 1.223 147 P CA -1.572 61.709 63.100 0.301 0.000 0.784 147 P CB -0.446 31.423 31.700 0.281 0.000 0.923 148 P HA 0.284 nan 4.420 nan 0.000 0.274 148 P C -2.606 174.981 177.300 0.477 0.000 1.256 148 P CA -2.112 61.319 63.100 0.552 0.000 0.795 148 P CB -1.185 30.889 31.700 0.624 0.000 1.038 149 P HA 0.035 nan 4.420 nan 0.000 0.261 149 P C 1.039 178.507 177.300 0.281 0.000 1.183 149 P CA 1.610 64.879 63.100 0.281 0.000 0.761 149 P CB -0.403 31.416 31.700 0.199 0.000 0.785 150 G N 2.156 111.052 108.800 0.160 0.000 2.199 150 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.254 150 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.254 150 G C 0.441 175.269 174.900 -0.120 0.000 0.982 150 G CA -0.113 44.988 45.100 0.001 0.000 0.632 150 G HN 0.529 nan 8.290 nan 0.000 0.529 151 Y N 0.525 120.879 120.300 0.089 0.000 2.531 151 Y HA 0.385 4.935 4.550 -0.001 0.000 0.249 151 Y C 1.975 177.952 175.900 0.129 0.000 1.168 151 Y CA 0.523 58.678 58.100 0.092 0.000 1.226 151 Y CB 0.569 39.082 38.460 0.088 0.000 1.177 151 Y HN 0.333 nan 8.280 nan 0.000 0.527 152 E N -0.039 120.308 120.200 0.245 0.000 2.409 152 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 152 E C 1.183 177.855 176.600 0.119 0.000 1.024 152 E CA 0.833 57.345 56.400 0.186 0.000 0.861 152 E CB -0.088 29.707 29.700 0.160 0.000 0.788 152 E HN 0.234 nan 8.360 nan 0.000 0.521 153 N N -0.337 118.426 118.700 0.105 0.000 2.204 153 N HA 0.040 4.780 4.740 -0.001 0.000 0.219 153 N C -0.980 174.578 175.510 0.080 0.000 1.151 153 N CA -0.057 53.033 53.050 0.066 0.000 0.867 153 N CB 0.713 39.223 38.487 0.038 0.000 1.043 153 N HN -0.144 nan 8.380 nan 0.000 0.516 154 V N 1.596 121.599 119.914 0.149 0.000 2.555 154 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 154 V C 0.638 176.802 176.094 0.118 0.000 1.044 154 V CA -0.421 61.990 62.300 0.185 0.000 1.026 154 V CB 0.891 32.955 31.823 0.402 0.000 0.981 154 V HN 0.381 nan 8.190 nan 0.000 0.480 155 S N 2.986 118.727 115.700 0.067 0.000 2.707 155 S HA 0.382 4.852 4.470 -0.001 0.000 0.276 155 S C 0.092 174.690 174.600 -0.002 0.000 1.179 155 S CA -0.403 57.807 58.200 0.016 0.000 0.992 155 S CB 1.102 64.300 63.200 -0.003 0.000 1.030 155 S HN 0.820 nan 8.310 nan 0.000 0.554 156 D N -0.582 119.799 120.400 -0.032 0.000 2.870 156 D HA -0.136 4.503 4.640 -0.001 0.000 0.228 156 D C -0.677 175.583 176.300 -0.068 0.000 1.147 156 D CA 0.708 54.678 54.000 -0.050 0.000 0.757 156 D CB -1.703 39.065 40.800 -0.053 0.000 1.091 156 D HN 0.630 nan 8.370 nan 0.000 0.429 157 I N 0.941 121.474 120.570 -0.063 0.000 2.379 157 I HA 0.083 4.253 4.170 -0.001 0.000 0.290 157 I C 1.027 177.128 176.117 -0.026 0.000 1.063 157 I CA -0.393 60.853 61.300 -0.090 0.000 1.351 157 I CB 1.390 39.349 38.000 -0.069 0.000 1.410 157 I HN -0.175 nan 8.210 nan 0.000 0.505 158 V N 10.246 130.172 119.914 0.019 0.000 2.572 158 V HA 0.203 4.322 4.120 -0.001 0.000 0.291 158 V C -1.703 174.452 176.094 0.101 0.000 1.039 158 V CA -1.335 61.014 62.300 0.081 0.000 1.055 158 V CB 0.969 32.929 31.823 0.228 0.000 0.969 158 V HN 0.573 nan 8.190 nan 0.000 0.482 159 P HA 0.281 nan 4.420 nan 0.000 0.272 159 P C -2.808 174.612 177.300 0.199 0.000 1.230 159 P CA -1.779 61.406 63.100 0.142 0.000 0.788 159 P CB -0.295 31.497 31.700 0.153 0.000 0.949 160 P HA 0.099 nan 4.420 nan 0.000 0.262 160 P C -0.701 176.728 177.300 0.216 0.000 1.182 160 P CA 0.819 63.963 63.100 0.074 0.000 0.761 160 P CB -0.214 31.461 31.700 -0.042 0.000 0.795 161 F N -1.121 118.711 119.950 -0.197 0.000 2.741 161 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 161 F C -1.213 174.447 175.800 -0.232 0.000 1.149 161 F CA -1.094 56.844 58.000 -0.103 0.000 0.930 161 F CB 0.885 39.897 39.000 0.020 0.000 1.312 161 F HN -0.056 nan 8.300 nan 0.000 0.450 162 S N 1.901 117.446 115.700 -0.258 0.000 2.420 162 S HA 0.677 5.147 4.470 -0.001 0.000 0.313 162 S C -0.023 174.327 174.600 -0.416 0.000 1.079 162 S CA -0.436 57.514 58.200 -0.418 0.000 1.104 162 S CB 1.024 64.134 63.200 -0.150 0.000 0.969 162 S HN 0.906 nan 8.310 nan 0.000 0.471 163 A N 2.534 124.903 122.820 -0.752 0.000 2.488 163 A HA 0.580 4.899 4.320 -0.001 0.000 0.249 163 A C 0.250 177.874 177.584 0.066 0.000 1.083 163 A CA 0.067 51.863 52.037 -0.401 0.000 0.768 163 A CB -0.825 17.925 19.000 -0.416 0.000 1.017 163 A HN 0.989 nan 8.150 nan 0.000 0.496 164 F N 0.258 120.298 119.950 0.150 0.000 2.411 164 F HA -0.192 4.335 4.527 -0.000 0.000 0.393 164 F C 1.124 176.969 175.800 0.075 0.000 0.576 164 F CA 0.834 58.904 58.000 0.116 0.000 1.609 164 F CB -1.952 37.105 39.000 0.095 0.000 2.186 164 F HN 0.639 nan 8.300 nan 0.000 0.274 165 S N 2.987 118.798 115.700 0.186 0.000 2.558 165 S HA 0.287 4.757 4.470 -0.001 0.000 0.288 165 S C -1.296 173.370 174.600 0.110 0.000 1.318 165 S CA -0.795 57.477 58.200 0.120 0.000 1.056 165 S CB 0.668 63.925 63.200 0.096 0.000 0.853 165 S HN 0.136 nan 8.310 nan 0.000 0.505 166 P HA 0.151 nan 4.420 nan 0.000 0.274 166 P C -0.805 176.506 177.300 0.018 0.000 1.256 166 P CA -0.432 62.701 63.100 0.054 0.000 0.795 166 P CB 0.435 32.157 31.700 0.036 0.000 1.038 167 Q N -0.612 119.196 119.800 0.013 0.000 2.306 167 Q HA 0.606 4.946 4.340 -0.001 0.000 0.241 167 Q C 0.349 176.319 176.000 -0.050 0.000 0.948 167 Q CA -0.146 55.641 55.803 -0.027 0.000 0.886 167 Q CB 0.884 29.638 28.738 0.027 0.000 1.227 167 Q HN 0.749 nan 8.270 nan 0.000 0.457 168 G N 0.538 109.267 108.800 -0.118 0.000 2.355 168 G HA2 0.330 4.289 3.960 -0.001 0.000 0.296 168 G HA3 0.330 4.289 3.960 -0.001 0.000 0.296 168 G C -1.126 173.672 174.900 -0.170 0.000 1.507 168 G CA -0.851 44.189 45.100 -0.099 0.000 0.823 168 G HN 0.479 nan 8.290 nan 0.000 0.569 169 M N 2.195 121.717 119.600 -0.129 0.000 3.101 169 M HA 0.233 4.713 4.480 -0.001 0.000 0.307 169 M C -2.488 173.702 176.300 -0.182 0.000 1.315 169 M CA -1.249 53.931 55.300 -0.199 0.000 0.734 169 M CB 1.443 33.981 32.600 -0.103 0.000 1.392 169 M HN 0.304 nan 8.290 nan 0.000 0.496 170 P HA 0.048 nan 4.420 nan 0.000 0.268 170 P C -0.929 176.291 177.300 -0.135 0.000 1.205 170 P CA 0.397 63.428 63.100 -0.115 0.000 0.771 170 P CB 0.966 32.612 31.700 -0.090 0.000 0.858 171 E N 1.514 121.657 120.200 -0.094 0.000 2.210 171 E HA 0.604 4.954 4.350 -0.001 0.000 0.266 171 E C -0.600 175.963 176.600 -0.060 0.000 0.883 171 E CA -0.753 55.598 56.400 -0.081 0.000 0.761 171 E CB 1.508 31.174 29.700 -0.057 0.000 1.156 171 E HN 0.700 nan 8.360 nan 0.000 0.412 172 G N 3.019 111.780 108.800 -0.065 0.000 2.427 172 G HA2 0.146 4.105 3.960 -0.001 0.000 0.306 172 G HA3 0.146 4.105 3.960 -0.001 0.000 0.306 172 G C -1.521 173.312 174.900 -0.110 0.000 1.280 172 G CA -0.747 44.312 45.100 -0.068 0.000 0.837 172 G HN 0.491 nan 8.290 nan 0.000 0.482 173 D N 0.111 120.440 120.400 -0.119 0.000 2.210 173 D HA 0.502 5.142 4.640 -0.001 0.000 0.249 173 D C -0.205 176.003 176.300 -0.153 0.000 1.062 173 D CA -0.253 53.631 54.000 -0.195 0.000 0.891 173 D CB 2.281 42.993 40.800 -0.148 0.000 1.186 173 D HN 0.127 nan 8.370 nan 0.000 0.432 174 L N 1.871 122.963 121.223 -0.218 0.000 2.371 174 L HA 0.267 4.607 4.340 -0.001 0.000 0.272 174 L C -0.430 176.435 176.870 -0.008 0.000 1.124 174 L CA -0.344 54.444 54.840 -0.087 0.000 0.816 174 L CB 1.451 43.459 42.059 -0.085 0.000 1.129 174 L HN 0.109 nan 8.230 nan 0.000 0.448 175 V N 4.423 124.375 119.914 0.063 0.000 2.540 175 V HA 0.269 4.388 4.120 -0.001 0.000 0.302 175 V C -1.027 175.177 176.094 0.183 0.000 1.035 175 V CA -0.885 61.485 62.300 0.116 0.000 0.873 175 V CB 1.569 33.455 31.823 0.104 0.000 0.992 175 V HN 0.563 nan 8.190 nan 0.000 0.428 176 Y N 5.467 125.834 120.300 0.112 0.000 2.327 176 Y HA 0.515 5.065 4.550 -0.001 0.000 0.336 176 Y C 0.598 176.602 175.900 0.173 0.000 1.035 176 Y CA -0.655 57.528 58.100 0.139 0.000 1.165 176 Y CB 1.732 40.303 38.460 0.184 0.000 1.181 176 Y HN 0.419 nan 8.280 nan 0.000 0.494 177 V N 2.991 122.575 119.914 -0.551 0.000 3.070 177 V HA 0.318 4.437 4.120 -0.001 0.000 0.345 177 V C 0.587 175.974 176.094 -1.179 0.000 1.403 177 V CA 0.203 62.107 62.300 -0.660 0.000 1.155 177 V CB -1.206 30.246 31.823 -0.620 0.000 1.140 177 V HN 0.973 nan 8.190 nan 0.000 0.505 178 N N 1.530 119.159 118.700 -1.786 0.000 1.222 178 N HA -0.337 4.402 4.740 -0.001 0.000 0.134 178 N C 0.299 175.260 175.510 -0.914 0.000 0.787 178 N CA 2.595 54.698 53.050 -1.577 0.000 0.929 178 N CB -1.400 35.739 38.487 -2.247 0.000 1.170 178 N HN 0.436 nan 8.380 nan 0.000 0.541 179 Y N 1.325 121.275 120.300 -0.583 0.000 2.471 179 Y HA 0.499 5.048 4.550 -0.000 0.000 0.286 179 Y C 1.583 177.337 175.900 -0.243 0.000 1.188 179 Y CA 1.036 58.950 58.100 -0.309 0.000 1.286 179 Y CB -0.444 37.885 38.460 -0.219 0.000 1.072 179 Y HN 0.644 nan 8.280 nan 0.000 0.517 180 A N 0.306 122.981 122.820 -0.241 0.000 2.832 180 A HA -0.296 4.024 4.320 -0.001 0.000 0.280 180 A C 0.709 178.382 177.584 0.149 0.000 1.464 180 A CA 0.668 52.656 52.037 -0.081 0.000 0.804 180 A CB -2.080 16.995 19.000 0.126 0.000 1.020 180 A HN 0.525 nan 8.150 nan 0.000 0.563 181 R N -1.014 119.508 120.500 0.036 0.000 2.637 181 R HA 0.447 4.787 4.340 -0.001 0.000 0.269 181 R C 1.699 178.080 176.300 0.135 0.000 1.089 181 R CA 0.103 56.255 56.100 0.085 0.000 1.177 181 R CB 0.137 30.451 30.300 0.023 0.000 1.091 181 R HN 0.350 nan 8.270 nan 0.000 0.540 182 T N 1.499 116.092 114.554 0.065 0.000 2.699 182 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 182 T C 1.555 176.080 174.700 -0.292 0.000 1.036 182 T CA 1.943 63.980 62.100 -0.104 0.000 1.147 182 T CB -0.154 68.638 68.868 -0.127 0.000 0.862 182 T HN 0.696 nan 8.240 nan 0.000 0.446 183 E N 1.368 121.512 120.200 -0.093 0.000 2.274 183 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 183 E C 1.265 177.969 176.600 0.172 0.000 0.996 183 E CA 1.018 57.468 56.400 0.084 0.000 0.840 183 E CB -0.307 29.499 29.700 0.176 0.000 0.772 183 E HN 0.442 nan 8.360 nan 0.000 0.491 184 D N 0.578 121.025 120.400 0.077 0.000 2.123 184 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 184 D C 1.792 178.140 176.300 0.078 0.000 0.976 184 D CA 0.828 54.865 54.000 0.062 0.000 0.831 184 D CB -0.448 40.131 40.800 -0.369 0.000 0.974 184 D HN 0.234 nan 8.370 nan 0.000 0.469 185 F N 0.150 120.161 119.950 0.102 0.000 2.234 185 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 185 F C 2.167 178.109 175.800 0.237 0.000 1.087 185 F CA 0.414 58.490 58.000 0.126 0.000 1.340 185 F CB -0.205 38.815 39.000 0.034 0.000 1.031 185 F HN -0.136 nan 8.300 nan 0.000 0.500 186 F N 0.928 121.060 119.950 0.303 0.000 2.134 186 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 186 F C 2.409 178.303 175.800 0.157 0.000 1.097 186 F CA 1.318 59.440 58.000 0.204 0.000 1.264 186 F CB -1.198 37.903 39.000 0.168 0.000 1.001 186 F HN -0.086 nan 8.300 nan 0.000 0.479 187 K N 0.473 121.098 120.400 0.374 0.000 2.026 187 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 187 K C 2.142 178.812 176.600 0.118 0.000 1.048 187 K CA 1.126 57.542 56.287 0.216 0.000 0.929 187 K CB -0.438 32.216 32.500 0.258 0.000 0.713 187 K HN 0.167 nan 8.250 nan 0.000 0.439 188 L N 0.624 121.940 121.223 0.156 0.000 2.017 188 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 188 L C 2.237 179.180 176.870 0.121 0.000 1.073 188 L CA 1.998 56.896 54.840 0.097 0.000 0.745 188 L CB -0.482 41.663 42.059 0.144 0.000 0.894 188 L HN 0.392 nan 8.230 nan 0.000 0.432 189 E N -0.785 119.532 120.200 0.195 0.000 2.086 189 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 189 E C 2.295 178.966 176.600 0.119 0.000 0.975 189 E CA 0.795 57.298 56.400 0.172 0.000 0.813 189 E CB 0.161 30.000 29.700 0.232 0.000 0.768 189 E HN 0.332 nan 8.360 nan 0.000 0.457 190 R N 0.061 120.636 120.500 0.125 0.000 2.128 190 R HA 0.026 4.366 4.340 -0.001 0.000 0.211 190 R C 1.128 177.449 176.300 0.035 0.000 1.067 190 R CA 1.123 57.260 56.100 0.062 0.000 1.010 190 R CB 0.262 30.577 30.300 0.025 0.000 0.922 190 R HN 0.086 nan 8.270 nan 0.000 0.457 191 D N -0.110 120.313 120.400 0.039 0.000 2.338 191 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 191 D C 1.666 177.958 176.300 -0.014 0.000 0.967 191 D CA 0.989 54.993 54.000 0.007 0.000 0.896 191 D CB 0.247 41.048 40.800 0.002 0.000 1.028 191 D HN 0.087 nan 8.370 nan 0.000 0.493 192 M N -0.201 119.387 119.600 -0.020 0.000 2.465 192 M HA 0.108 4.588 4.480 -0.001 0.000 0.249 192 M C -0.113 176.182 176.300 -0.009 0.000 1.130 192 M CA 0.107 55.383 55.300 -0.041 0.000 1.067 192 M CB 0.386 32.930 32.600 -0.092 0.000 1.394 192 M HN -0.277 nan 8.290 nan 0.000 0.483 193 K N 1.181 121.591 120.400 0.017 0.000 3.071 193 K HA -0.128 4.192 4.320 -0.001 0.000 0.265 193 K C -0.949 175.671 176.600 0.035 0.000 1.060 193 K CA 0.536 56.840 56.287 0.029 0.000 0.767 193 K CB -1.929 30.582 32.500 0.018 0.000 1.241 193 K HN 0.368 nan 8.250 nan 0.000 0.486 194 I N 0.718 121.315 120.570 0.045 0.000 2.353 194 I HA 0.159 4.329 4.170 -0.001 0.000 0.293 194 I C 0.456 176.623 176.117 0.084 0.000 0.992 194 I CA -0.814 60.519 61.300 0.055 0.000 1.268 194 I CB 1.215 39.242 38.000 0.046 0.000 1.387 194 I HN 0.105 nan 8.210 nan 0.000 0.478 195 N N 5.224 123.969 118.700 0.075 0.000 2.444 195 N HA 0.202 4.942 4.740 -0.001 0.000 0.262 195 N C 0.039 175.603 175.510 0.089 0.000 0.974 195 N CA -0.461 52.638 53.050 0.082 0.000 0.933 195 N CB 1.442 39.964 38.487 0.057 0.000 1.137 195 N HN 0.622 nan 8.380 nan 0.000 0.498 196 C N 1.105 120.477 119.300 0.121 0.000 2.626 196 C HA 0.175 4.635 4.460 -0.001 0.000 0.266 196 C C 1.389 176.423 174.990 0.074 0.000 1.317 196 C CA -0.302 58.789 59.018 0.122 0.000 1.716 196 C CB -1.539 26.326 27.740 0.208 0.000 1.819 196 C HN 0.736 nan 8.230 nan 0.000 0.578 197 S N 0.577 116.310 115.700 0.055 0.000 2.546 197 S HA 0.362 4.831 4.470 -0.001 0.000 0.290 197 S C 1.344 175.957 174.600 0.022 0.000 1.262 197 S CA 1.228 59.447 58.200 0.031 0.000 1.083 197 S CB -0.186 63.030 63.200 0.026 0.000 0.859 197 S HN 1.138 nan 8.310 nan 0.000 0.495 198 G N 4.061 112.868 108.800 0.013 0.000 2.162 198 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.260 198 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.260 198 G C 0.013 174.913 174.900 0.000 0.000 0.976 198 G CA 0.320 45.422 45.100 0.003 0.000 0.655 198 G HN 0.670 nan 8.290 nan 0.000 0.533 199 K N -0.082 120.325 120.400 0.013 0.000 2.123 199 K HA 0.656 4.975 4.320 -0.001 0.000 0.248 199 K C 0.513 177.120 176.600 0.012 0.000 0.969 199 K CA -0.931 55.362 56.287 0.009 0.000 0.882 199 K CB 1.551 34.069 32.500 0.029 0.000 1.080 199 K HN 0.225 nan 8.250 nan 0.000 0.441 200 I N 1.999 122.568 120.570 -0.002 0.000 2.342 200 I HA 0.068 4.238 4.170 -0.001 0.000 0.291 200 I C 0.346 176.488 176.117 0.041 0.000 1.010 200 I CA -0.872 60.433 61.300 0.009 0.000 1.308 200 I CB 1.241 39.233 38.000 -0.014 0.000 1.400 200 I HN 0.231 nan 8.210 nan 0.000 0.488 201 V N 5.846 125.801 119.914 0.068 0.000 2.539 201 V HA 0.592 4.712 4.120 -0.001 0.000 0.292 201 V C -0.413 175.741 176.094 0.101 0.000 1.045 201 V CA -0.649 61.712 62.300 0.101 0.000 0.945 201 V CB 1.890 33.806 31.823 0.155 0.000 0.993 201 V HN 0.672 nan 8.190 nan 0.000 0.464 202 I N 4.063 124.717 120.570 0.139 0.000 2.406 202 I HA 0.860 5.030 4.170 -0.001 0.000 0.290 202 I C 0.005 176.262 176.117 0.234 0.000 0.999 202 I CA -0.519 60.897 61.300 0.193 0.000 1.124 202 I CB 1.315 39.441 38.000 0.209 0.000 1.289 202 I HN 1.098 nan 8.210 nan 0.000 0.441 203 A N 7.356 130.281 122.820 0.175 0.000 2.414 203 A HA 0.714 5.034 4.320 -0.001 0.000 0.306 203 A C -0.890 176.678 177.584 -0.028 0.000 1.054 203 A CA -0.886 51.166 52.037 0.025 0.000 0.724 203 A CB 1.275 20.228 19.000 -0.078 0.000 1.267 203 A HN 0.817 nan 8.150 nan 0.000 0.418 204 R N 1.487 121.875 120.500 -0.187 0.000 2.390 204 R HA 0.468 4.808 4.340 -0.001 0.000 0.291 204 R C -1.091 175.130 176.300 -0.132 0.000 1.070 204 R CA -0.370 55.433 56.100 -0.495 0.000 1.014 204 R CB 0.440 30.378 30.300 -0.604 0.000 1.007 204 R HN 0.651 nan 8.270 nan 0.000 0.466 205 Y N 1.262 121.504 120.300 -0.097 0.000 2.511 205 Y HA 0.248 4.797 4.550 -0.001 0.000 0.347 205 Y C 1.414 177.524 175.900 0.350 0.000 1.257 205 Y CA 1.608 59.784 58.100 0.126 0.000 1.469 205 Y CB 0.941 39.443 38.460 0.069 0.000 1.353 205 Y HN 1.017 nan 8.280 nan 0.000 0.617 206 G N 1.447 110.543 108.800 0.492 0.000 2.428 206 G HA2 0.112 4.072 3.960 -0.001 0.000 0.681 206 G HA3 0.112 4.072 3.960 -0.001 0.000 0.681 206 G C -0.363 174.526 174.900 -0.019 0.000 1.340 206 G CA -0.480 44.753 45.100 0.221 0.000 0.915 206 G HN 0.501 nan 8.290 nan 0.000 0.645 207 K N -3.391 116.897 120.400 -0.186 0.000 4.998 207 K HA -0.254 4.066 4.320 -0.001 0.000 0.444 207 K C 1.058 177.652 176.600 -0.011 0.000 0.393 207 K CA 2.983 59.124 56.287 -0.243 0.000 1.908 207 K CB -2.476 29.698 32.500 -0.544 0.000 0.757 207 K HN 2.339 nan 8.250 nan 0.000 0.588 208 V N -2.440 117.525 119.914 0.086 0.000 3.130 208 V HA 0.733 4.853 4.120 -0.001 0.000 0.310 208 V C 0.175 176.416 176.094 0.245 0.000 1.158 208 V CA -1.092 61.312 62.300 0.174 0.000 1.029 208 V CB 1.931 33.812 31.823 0.096 0.000 1.057 208 V HN 0.165 nan 8.190 nan 0.000 0.436 209 F N 3.454 123.349 119.950 -0.092 0.000 2.607 209 F HA 0.313 4.840 4.527 -0.000 0.000 0.374 209 F C 1.839 177.600 175.800 -0.064 0.000 1.104 209 F CA 0.330 58.111 58.000 -0.365 0.000 1.296 209 F CB 0.952 39.499 39.000 -0.754 0.000 1.085 209 F HN 0.849 nan 8.300 nan 0.000 0.584 210 R N 3.152 123.230 120.500 -0.704 0.000 2.148 210 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 210 R C 1.806 177.698 176.300 -0.680 0.000 1.103 210 R CA 1.220 57.034 56.100 -0.476 0.000 0.983 210 R CB -1.130 29.073 30.300 -0.163 0.000 0.874 210 R HN 0.771 nan 8.270 nan 0.000 0.451 211 G N 1.150 109.114 108.800 -1.393 0.000 2.422 211 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 211 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 211 G C 0.890 175.676 174.900 -0.190 0.000 1.140 211 G CA 0.732 45.491 45.100 -0.567 0.000 0.775 211 G HN 0.410 nan 8.290 nan 0.000 0.545 212 N N 0.403 119.045 118.700 -0.097 0.000 2.188 212 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 212 N C 2.106 177.599 175.510 -0.028 0.000 1.018 212 N CA 1.043 54.092 53.050 -0.002 0.000 0.858 212 N CB -0.075 38.448 38.487 0.059 0.000 0.989 212 N HN 0.294 nan 8.380 nan 0.000 0.426 213 K N 0.247 120.616 120.400 -0.051 0.000 2.032 213 K HA -0.072 4.248 4.320 -0.001 0.000 0.209 213 K C 1.815 178.407 176.600 -0.012 0.000 1.048 213 K CA 1.038 57.330 56.287 0.008 0.000 0.927 213 K CB -0.234 32.251 32.500 -0.025 0.000 0.712 213 K HN 0.019 nan 8.250 nan 0.000 0.441 214 V N 1.948 121.816 119.914 -0.077 0.000 2.358 214 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 214 V C 2.387 178.432 176.094 -0.082 0.000 1.047 214 V CA 1.679 63.935 62.300 -0.073 0.000 1.035 214 V CB -0.424 31.347 31.823 -0.087 0.000 0.658 214 V HN 0.342 nan 8.190 nan 0.000 0.452 215 K N 0.398 120.749 120.400 -0.081 0.000 2.063 215 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 215 K C 1.990 178.500 176.600 -0.151 0.000 1.048 215 K CA 1.967 58.201 56.287 -0.090 0.000 0.928 215 K CB -0.181 32.280 32.500 -0.065 0.000 0.713 215 K HN 0.440 nan 8.250 nan 0.000 0.442 216 N N 0.756 119.352 118.700 -0.174 0.000 2.142 216 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 216 N C 1.689 176.763 175.510 -0.726 0.000 1.023 216 N CA 1.418 54.244 53.050 -0.374 0.000 0.852 216 N CB -0.463 37.904 38.487 -0.200 0.000 0.998 216 N HN 0.327 nan 8.380 nan 0.000 0.424 217 A N 1.189 123.747 122.820 -0.438 0.000 1.898 217 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 217 A C 2.169 179.611 177.584 -0.236 0.000 1.181 217 A CA 1.206 53.050 52.037 -0.323 0.000 0.620 217 A CB -0.564 18.444 19.000 0.013 0.000 0.819 217 A HN 0.311 nan 8.150 nan 0.000 0.442 218 Q N -0.460 119.238 119.800 -0.170 0.000 2.061 218 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 218 Q C 2.012 177.934 176.000 -0.130 0.000 0.984 218 Q CA 1.524 57.258 55.803 -0.114 0.000 0.846 218 Q CB -0.319 28.368 28.738 -0.086 0.000 0.902 218 Q HN 0.676 nan 8.270 nan 0.000 0.421 219 L N -0.178 120.939 121.223 -0.177 0.000 2.275 219 L HA -0.073 4.267 4.340 -0.001 0.000 0.215 219 L C 2.148 178.926 176.870 -0.154 0.000 1.119 219 L CA 0.500 55.252 54.840 -0.145 0.000 0.790 219 L CB -0.363 41.612 42.059 -0.139 0.000 0.919 219 L HN 0.171 nan 8.230 nan 0.000 0.443 220 A N -0.341 122.320 122.820 -0.265 0.000 2.235 220 A HA 0.238 4.557 4.320 -0.001 0.000 0.208 220 A C 1.763 179.315 177.584 -0.052 0.000 1.172 220 A CA 0.844 52.780 52.037 -0.168 0.000 0.786 220 A CB -0.425 18.408 19.000 -0.278 0.000 0.804 220 A HN 0.524 nan 8.150 nan 0.000 0.479 221 G N -2.163 106.601 108.800 -0.059 0.000 2.157 221 G HA2 0.111 4.070 3.960 -0.001 0.000 0.239 221 G HA3 0.111 4.070 3.960 -0.001 0.000 0.239 221 G C 0.464 175.360 174.900 -0.007 0.000 0.982 221 G CA 0.249 45.338 45.100 -0.020 0.000 0.650 221 G HN 1.563 nan 8.290 nan 0.000 0.527 222 A N 0.263 123.078 122.820 -0.009 0.000 2.466 222 A HA 0.585 4.905 4.320 -0.001 0.000 0.238 222 A C 1.289 178.872 177.584 -0.003 0.000 1.074 222 A CA 1.227 53.273 52.037 0.015 0.000 0.774 222 A CB 0.257 19.278 19.000 0.035 0.000 1.015 222 A HN 1.194 nan 8.150 nan 0.000 0.498 223 K N 1.041 121.440 120.400 -0.002 0.000 2.358 223 K HA 0.441 4.761 4.320 -0.001 0.000 0.200 223 K C 0.384 176.972 176.600 -0.021 0.000 1.030 223 K CA 0.461 56.739 56.287 -0.015 0.000 1.097 223 K CB 0.285 32.774 32.500 -0.019 0.000 0.862 223 K HN 1.018 nan 8.250 nan 0.000 0.534 224 G N 0.320 109.113 108.800 -0.012 0.000 2.519 224 G HA2 0.408 4.368 3.960 -0.001 0.000 0.292 224 G HA3 0.408 4.368 3.960 -0.001 0.000 0.292 224 G C -1.930 172.973 174.900 0.005 0.000 1.507 224 G CA -0.671 44.420 45.100 -0.015 0.000 0.806 224 G HN -0.045 nan 8.290 nan 0.000 0.523 225 V N 0.989 120.906 119.914 0.004 0.000 2.638 225 V HA 0.580 4.700 4.120 -0.001 0.000 0.306 225 V C -0.324 175.779 176.094 0.015 0.000 1.052 225 V CA -0.629 61.679 62.300 0.014 0.000 0.885 225 V CB 1.780 33.599 31.823 -0.007 0.000 0.999 225 V HN 0.681 nan 8.190 nan 0.000 0.424 226 I N 5.317 125.907 120.570 0.033 0.000 2.362 226 I HA 0.464 4.634 4.170 -0.001 0.000 0.289 226 I C -0.658 175.466 176.117 0.012 0.000 0.994 226 I CA -0.363 60.966 61.300 0.048 0.000 1.158 226 I CB 1.543 39.600 38.000 0.094 0.000 1.315 226 I HN 0.345 nan 8.210 nan 0.000 0.451 227 L N 7.458 128.617 121.223 -0.106 0.000 2.309 227 L HA 0.548 4.888 4.340 -0.001 0.000 0.282 227 L C -0.860 175.908 176.870 -0.169 0.000 1.036 227 L CA -0.810 53.824 54.840 -0.343 0.000 0.806 227 L CB 1.294 42.859 42.059 -0.823 0.000 1.220 227 L HN 0.531 nan 8.230 nan 0.000 0.429 228 Y N -0.232 119.931 120.300 -0.230 0.000 2.597 228 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 228 Y C -0.905 175.110 175.900 0.192 0.000 1.097 228 Y CA -1.116 56.998 58.100 0.023 0.000 1.037 228 Y CB 1.550 40.056 38.460 0.077 0.000 1.305 228 Y HN 0.347 nan 8.280 nan 0.000 0.463 229 S N 3.190 119.013 115.700 0.205 0.000 2.399 229 S HA 0.107 4.577 4.470 -0.001 0.000 0.301 229 S C -0.844 173.949 174.600 0.322 0.000 1.093 229 S CA -0.622 57.654 58.200 0.127 0.000 1.077 229 S CB 0.021 63.184 63.200 -0.062 0.000 0.980 229 S HN 0.669 nan 8.310 nan 0.000 0.494 230 D N 3.273 123.780 120.400 0.178 0.000 2.302 230 D HA 0.189 4.829 4.640 -0.001 0.000 0.248 230 D C -1.711 174.700 176.300 0.184 0.000 1.094 230 D CA -2.114 52.045 54.000 0.263 0.000 0.897 230 D CB 1.584 42.479 40.800 0.157 0.000 1.200 230 D HN 0.117 nan 8.370 nan 0.000 0.429 231 P HA -0.094 nan 4.420 nan 0.000 0.221 231 P C 0.909 178.226 177.300 0.028 0.000 1.145 231 P CA 0.915 63.908 63.100 -0.179 0.000 0.795 231 P CB 0.110 31.473 31.700 -0.563 0.000 0.775 232 A N 0.129 122.968 122.820 0.031 0.000 1.978 232 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 232 A C 1.836 179.451 177.584 0.052 0.000 1.170 232 A CA 1.964 54.026 52.037 0.042 0.000 0.636 232 A CB -0.965 18.044 19.000 0.015 0.000 0.810 232 A HN 0.167 nan 8.150 nan 0.000 0.448 233 D N -3.308 117.114 120.400 0.036 0.000 2.417 233 D HA 0.137 4.777 4.640 -0.001 0.000 0.207 233 D C -0.138 175.859 176.300 -0.506 0.000 1.075 233 D CA 0.483 54.375 54.000 -0.179 0.000 0.851 233 D CB 0.247 40.958 40.800 -0.149 0.000 0.976 233 D HN 0.618 nan 8.370 nan 0.000 0.505 234 Y N -0.679 119.710 120.300 0.149 0.000 2.779 234 Y HA 0.248 4.798 4.550 -0.000 0.000 0.251 234 Y C -0.578 175.376 175.900 0.090 0.000 1.145 234 Y CA -0.568 57.608 58.100 0.127 0.000 1.201 234 Y CB 0.792 39.343 38.460 0.153 0.000 1.281 234 Y HN -0.216 nan 8.280 nan 0.000 0.563 235 F N 1.451 121.369 119.950 -0.054 0.000 2.716 235 F HA 0.756 5.283 4.527 -0.001 0.000 0.354 235 F C -0.293 175.372 175.800 -0.224 0.000 1.168 235 F CA -1.299 56.602 58.000 -0.166 0.000 1.045 235 F CB 0.542 39.445 39.000 -0.162 0.000 1.311 235 F HN -0.047 nan 8.300 nan 0.000 0.477 236 A N 6.798 129.207 122.820 -0.686 0.000 2.409 236 A HA 0.557 4.877 4.320 -0.001 0.000 0.262 236 A C -2.566 174.791 177.584 -0.379 0.000 1.113 236 A CA -1.413 50.347 52.037 -0.461 0.000 0.790 236 A CB -0.300 18.235 19.000 -0.776 0.000 1.046 236 A HN 0.505 nan 8.150 nan 0.000 0.496 237 P HA 0.239 nan 4.420 nan 0.000 0.265 237 P C 1.064 178.296 177.300 -0.114 0.000 1.193 237 P CA 1.880 64.969 63.100 -0.018 0.000 0.765 237 P CB 0.677 32.399 31.700 0.036 0.000 0.823 238 G N 0.880 109.628 108.800 -0.087 0.000 2.176 238 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.253 238 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.253 238 G C -0.004 174.760 174.900 -0.226 0.000 0.979 238 G CA -0.078 44.958 45.100 -0.108 0.000 0.641 238 G HN 0.529 nan 8.290 nan 0.000 0.530 239 V N 1.024 120.667 119.914 -0.451 0.000 2.715 239 V HA 0.650 4.769 4.120 -0.001 0.000 0.310 239 V C 0.232 175.941 176.094 -0.642 0.000 1.054 239 V CA -1.347 60.552 62.300 -0.668 0.000 0.928 239 V CB 1.946 33.017 31.823 -1.254 0.000 1.007 239 V HN 0.156 nan 8.190 nan 0.000 0.437 240 K N 1.370 121.466 120.400 -0.507 0.000 2.154 240 K HA 0.462 4.782 4.320 -0.001 0.000 0.264 240 K C 0.202 176.573 176.600 -0.383 0.000 1.008 240 K CA -0.186 55.912 56.287 -0.314 0.000 0.937 240 K CB 1.282 33.659 32.500 -0.205 0.000 1.002 240 K HN 0.690 nan 8.250 nan 0.000 0.469 241 S N 1.215 116.839 115.700 -0.126 0.000 2.568 241 S HA -0.020 4.450 4.470 -0.001 0.000 0.282 241 S C -0.099 174.431 174.600 -0.117 0.000 1.338 241 S CA -0.283 57.883 58.200 -0.057 0.000 1.045 241 S CB -0.002 63.248 63.200 0.083 0.000 0.873 241 S HN 0.352 nan 8.310 nan 0.000 0.516 242 Y N 4.975 125.160 120.300 -0.192 0.000 2.811 242 Y HA 0.055 4.605 4.550 -0.001 0.000 0.334 242 Y C -1.031 174.786 175.900 -0.139 0.000 1.247 242 Y CA -1.107 56.909 58.100 -0.140 0.000 1.526 242 Y CB 0.556 38.925 38.460 -0.151 0.000 1.284 242 Y HN 0.466 nan 8.280 nan 0.000 0.586 243 P HA 0.005 nan 4.420 nan 0.000 0.249 243 P C -0.163 176.914 177.300 -0.372 0.000 1.229 243 P CA 0.769 63.218 63.100 -1.085 0.000 0.788 243 P CB 0.522 31.881 31.700 -0.569 0.000 1.072 244 D N -0.168 120.103 120.400 -0.214 0.000 2.349 244 D HA 0.202 4.842 4.640 -0.001 0.000 0.214 244 D C 1.274 177.456 176.300 -0.196 0.000 1.063 244 D CA 0.583 54.555 54.000 -0.047 0.000 0.847 244 D CB 1.030 41.800 40.800 -0.049 0.000 0.933 244 D HN 0.235 nan 8.370 nan 0.000 0.513 245 G N 0.051 108.513 108.800 -0.563 0.000 2.554 245 G HA2 0.234 4.194 3.960 -0.001 0.000 0.306 245 G HA3 0.234 4.194 3.960 -0.001 0.000 0.306 245 G C -0.877 173.530 174.900 -0.821 0.000 1.320 245 G CA -0.711 43.751 45.100 -1.062 0.000 0.800 245 G HN 0.093 nan 8.290 nan 0.000 0.481 246 W N 0.579 121.464 121.300 -0.691 0.000 3.330 246 W HA 0.399 5.059 4.660 -0.001 0.000 0.348 246 W C -0.514 175.910 176.519 -0.159 0.000 1.205 246 W CA -0.742 56.449 57.345 -0.257 0.000 1.841 246 W CB -0.486 28.869 29.460 -0.174 0.000 1.084 246 W HN 0.086 nan 8.180 nan 0.000 0.665 247 N N 1.789 120.250 118.700 -0.398 0.000 2.493 247 N HA 0.179 4.919 4.740 -0.001 0.000 0.275 247 N C -0.677 174.823 175.510 -0.018 0.000 1.186 247 N CA -0.604 52.211 53.050 -0.391 0.000 0.978 247 N CB 1.415 39.305 38.487 -0.994 0.000 1.184 247 N HN -0.049 nan 8.380 nan 0.000 0.487 248 L N 3.400 124.710 121.223 0.145 0.000 2.361 248 L HA 0.364 4.704 4.340 -0.001 0.000 0.278 248 L C -2.162 174.873 176.870 0.276 0.000 1.113 248 L CA -1.260 53.729 54.840 0.247 0.000 0.849 248 L CB 0.337 42.597 42.059 0.335 0.000 1.155 248 L HN 0.453 nan 8.230 nan 0.000 0.452 249 P HA 0.182 nan 4.420 nan 0.000 0.272 249 P C 0.569 177.514 177.300 -0.592 0.000 1.240 249 P CA -0.233 62.782 63.100 -0.142 0.000 0.791 249 P CB 0.536 32.096 31.700 -0.234 0.000 0.978 250 G N 0.472 108.511 108.800 -1.269 0.000 2.470 250 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.220 250 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.220 250 G C 1.359 175.445 174.900 -1.357 0.000 1.121 250 G CA 0.751 44.322 45.100 -2.548 0.000 0.766 250 G HN 0.648 nan 8.290 nan 0.000 0.553 251 G N -0.034 108.404 108.800 -0.605 0.000 3.088 251 G HA2 0.406 4.366 3.960 -0.001 0.000 0.217 251 G HA3 0.406 4.366 3.960 -0.001 0.000 0.217 251 G C 0.828 175.724 174.900 -0.007 0.000 1.159 251 G CA 0.396 45.417 45.100 -0.132 0.000 0.760 251 G HN 0.574 nan 8.290 nan 0.000 0.550 252 G N -0.330 108.478 108.800 0.014 0.000 2.483 252 G HA2 0.448 4.408 3.960 -0.001 0.000 0.248 252 G HA3 0.448 4.408 3.960 -0.001 0.000 0.248 252 G C -0.998 173.917 174.900 0.024 0.000 1.248 252 G CA -0.040 45.170 45.100 0.184 0.000 0.838 252 G HN 0.241 nan 8.290 nan 0.000 0.566 253 V N 1.223 121.135 119.914 -0.003 0.000 2.888 253 V HA 0.332 4.452 4.120 -0.001 0.000 0.309 253 V C -0.258 175.760 176.094 -0.127 0.000 1.114 253 V CA -0.858 61.411 62.300 -0.050 0.000 0.940 253 V CB 1.996 33.787 31.823 -0.052 0.000 1.021 253 V HN 0.848 nan 8.190 nan 0.000 0.426 254 Q N 3.855 123.541 119.800 -0.189 0.000 2.349 254 Q HA 0.431 4.770 4.340 -0.001 0.000 0.254 254 Q C 0.023 175.813 176.000 -0.351 0.000 0.980 254 Q CA -0.465 55.122 55.803 -0.361 0.000 0.924 254 Q CB 0.725 29.011 28.738 -0.755 0.000 1.209 254 Q HN 0.632 nan 8.270 nan 0.000 0.445 255 R N 1.541 121.751 120.500 -0.482 0.000 2.822 255 R HA 0.620 4.959 4.340 -0.001 0.000 0.277 255 R C -0.073 175.676 176.300 -0.918 0.000 1.102 255 R CA 0.698 56.280 56.100 -0.864 0.000 1.207 255 R CB 0.744 30.275 30.300 -1.282 0.000 1.139 255 R HN 0.850 nan 8.270 nan 0.000 0.557 256 G N 0.366 108.442 108.800 -1.207 0.000 2.368 256 G HA2 0.020 3.980 3.960 -0.001 0.000 0.301 256 G HA3 0.020 3.980 3.960 -0.001 0.000 0.301 256 G C -1.683 172.982 174.900 -0.392 0.000 1.640 256 G CA -1.046 43.698 45.100 -0.594 0.000 0.941 256 G HN 0.732 nan 8.290 nan 0.000 0.695 257 N N -1.127 117.569 118.700 -0.006 0.000 2.503 257 N HA 0.483 5.222 4.740 -0.001 0.000 0.267 257 N C 0.695 176.242 175.510 0.062 0.000 1.214 257 N CA -0.144 52.965 53.050 0.098 0.000 0.959 257 N CB 1.043 39.746 38.487 0.359 0.000 1.142 257 N HN 0.933 nan 8.380 nan 0.000 0.455 258 I N -1.636 118.973 120.570 0.065 0.000 3.762 258 I HA 0.380 4.550 4.170 -0.001 0.000 0.333 258 I C -0.580 175.550 176.117 0.021 0.000 1.566 258 I CA -0.592 60.673 61.300 -0.058 0.000 1.129 258 I CB -0.510 37.440 38.000 -0.084 0.000 1.218 258 I HN 0.369 nan 8.210 nan 0.000 0.456 259 L N 1.137 122.424 121.223 0.107 0.000 2.472 259 L HA 0.344 4.683 4.340 -0.001 0.000 0.260 259 L C 0.474 177.406 176.870 0.104 0.000 1.209 259 L CA -0.000 54.852 54.840 0.021 0.000 0.817 259 L CB 0.299 42.287 42.059 -0.117 0.000 1.106 259 L HN 0.310 nan 8.230 nan 0.000 0.479 260 N N 2.104 120.817 118.700 0.021 0.000 2.841 260 N HA 0.236 4.975 4.740 -0.001 0.000 0.257 260 N C 0.410 175.898 175.510 -0.036 0.000 1.396 260 N CA -0.079 52.992 53.050 0.035 0.000 0.823 260 N CB 1.247 39.742 38.487 0.014 0.000 1.162 260 N HN 0.539 nan 8.380 nan 0.000 0.503 261 L N 0.379 121.564 121.223 -0.063 0.000 2.375 261 L HA 0.084 4.423 4.340 -0.001 0.000 0.215 261 L C 0.269 177.050 176.870 -0.148 0.000 1.108 261 L CA 0.173 54.941 54.840 -0.119 0.000 0.830 261 L CB -0.129 41.836 42.059 -0.157 0.000 0.959 261 L HN 0.344 nan 8.230 nan 0.000 0.457 262 N N 0.939 119.551 118.700 -0.147 0.000 2.716 262 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 262 N C 1.009 176.080 175.510 -0.732 0.000 1.033 262 N CA 1.055 53.870 53.050 -0.392 0.000 0.727 262 N CB -1.438 36.842 38.487 -0.345 0.000 0.950 262 N HN 0.608 nan 8.380 nan 0.000 0.541 263 G N -2.103 106.483 108.800 -0.356 0.000 2.175 263 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 263 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 263 G C 1.019 175.698 174.900 -0.369 0.000 0.982 263 G CA 0.859 45.790 45.100 -0.281 0.000 0.641 263 G HN 1.000 nan 8.290 nan 0.000 0.527 264 A N -0.186 122.424 122.820 -0.350 0.000 2.066 264 A HA 0.526 4.846 4.320 -0.001 0.000 0.218 264 A C 2.699 179.944 177.584 -0.566 0.000 1.157 264 A CA 2.179 53.862 52.037 -0.589 0.000 0.670 264 A CB -0.533 18.324 19.000 -0.238 0.000 0.804 264 A HN 2.673 nan 8.150 nan 0.000 0.453 265 G N -0.280 108.286 108.800 -0.389 0.000 2.512 265 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.240 265 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.240 265 G C -0.224 174.526 174.900 -0.251 0.000 1.246 265 G CA 0.164 45.066 45.100 -0.329 0.000 0.919 265 G HN 0.921 nan 8.290 nan 0.000 0.577 266 D N 1.686 121.957 120.400 -0.214 0.000 2.586 266 D HA 0.296 4.936 4.640 -0.001 0.000 0.234 266 D C -0.438 175.774 176.300 -0.147 0.000 1.132 266 D CA -0.321 53.591 54.000 -0.146 0.000 0.860 266 D CB 0.796 41.527 40.800 -0.116 0.000 1.159 266 D HN 0.092 nan 8.370 nan 0.000 0.490 267 P HA -0.126 nan 4.420 nan 0.000 0.218 267 P C 1.055 178.309 177.300 -0.076 0.000 1.146 267 P CA 1.110 64.130 63.100 -0.134 0.000 0.813 267 P CB 0.121 31.724 31.700 -0.161 0.000 0.778 268 L N -2.129 119.058 121.223 -0.061 0.000 2.529 268 L HA 0.100 4.440 4.340 -0.001 0.000 0.223 268 L C 0.822 177.677 176.870 -0.024 0.000 1.113 268 L CA 1.031 55.843 54.840 -0.048 0.000 0.861 268 L CB -0.584 41.440 42.059 -0.058 0.000 1.012 268 L HN 0.055 nan 8.230 nan 0.000 0.461 269 T N -2.759 111.782 114.554 -0.021 0.000 3.584 269 T HA 0.292 4.641 4.350 -0.001 0.000 0.259 269 T C -2.648 172.065 174.700 0.021 0.000 1.009 269 T CA -1.486 60.639 62.100 0.042 0.000 1.103 269 T CB 0.125 69.003 68.868 0.017 0.000 1.099 269 T HN -0.154 nan 8.240 nan 0.000 0.539 270 P HA 0.318 nan 4.420 nan 0.000 0.263 270 P C 1.180 178.454 177.300 -0.042 0.000 1.195 270 P CA 1.078 64.124 63.100 -0.089 0.000 0.762 270 P CB 0.605 32.364 31.700 0.098 0.000 0.799 271 G N 2.125 110.692 108.800 -0.388 0.000 2.234 271 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.235 271 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.235 271 G C -0.550 173.750 174.900 -0.999 0.000 0.997 271 G CA -0.270 44.468 45.100 -0.602 0.000 0.623 271 G HN 0.520 nan 8.290 nan 0.000 0.514 272 Y N 0.973 121.211 120.300 -0.102 0.000 2.504 272 Y HA 0.588 5.138 4.550 -0.001 0.000 0.344 272 Y C -2.296 173.529 175.900 -0.126 0.000 1.023 272 Y CA -2.257 55.793 58.100 -0.083 0.000 1.020 272 Y CB 2.140 40.584 38.460 -0.027 0.000 1.282 272 Y HN -0.031 nan 8.280 nan 0.000 0.454 273 P HA 0.125 nan 4.420 nan 0.000 0.271 273 P C -0.448 176.852 177.300 -0.001 0.000 1.218 273 P CA -0.161 62.909 63.100 -0.050 0.000 0.780 273 P CB 1.073 32.791 31.700 0.029 0.000 0.901 274 A N 2.752 125.585 122.820 0.022 0.000 3.077 274 A HA 0.113 4.433 4.320 -0.001 0.000 0.255 274 A C 0.848 178.482 177.584 0.084 0.000 1.728 274 A CA -0.445 51.617 52.037 0.041 0.000 1.383 274 A CB -1.727 17.292 19.000 0.030 0.000 1.097 274 A HN 0.658 nan 8.150 nan 0.000 0.634 275 N N -0.656 118.014 118.700 -0.049 0.000 2.381 275 N HA 0.145 4.885 4.740 -0.001 0.000 0.289 275 N C 0.704 176.099 175.510 -0.192 0.000 1.288 275 N CA -0.110 52.844 53.050 -0.161 0.000 0.960 275 N CB 0.132 38.456 38.487 -0.271 0.000 1.116 275 N HN 0.185 nan 8.380 nan 0.000 0.557 276 E N -1.829 118.288 120.200 -0.139 0.000 2.274 276 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 276 E C 0.396 177.015 176.600 0.031 0.000 0.996 276 E CA 1.030 57.428 56.400 -0.003 0.000 0.840 276 E CB -0.330 29.429 29.700 0.098 0.000 0.772 276 E HN 0.717 nan 8.360 nan 0.000 0.491 277 Y N -2.397 117.922 120.300 0.031 0.000 2.584 277 Y HA 0.647 5.196 4.550 -0.001 0.000 0.254 277 Y C 0.276 176.202 175.900 0.042 0.000 1.177 277 Y CA -0.545 57.574 58.100 0.031 0.000 1.216 277 Y CB -0.660 37.814 38.460 0.023 0.000 1.172 277 Y HN -0.034 nan 8.280 nan 0.000 0.529 278 A N 1.527 124.209 122.820 -0.230 0.000 2.498 278 A HA 0.124 4.444 4.320 -0.001 0.000 0.239 278 A C -0.703 176.905 177.584 0.040 0.000 1.068 278 A CA -0.297 51.670 52.037 -0.117 0.000 0.766 278 A CB -0.400 18.533 19.000 -0.112 0.000 1.003 278 A HN 0.660 nan 8.150 nan 0.000 0.497 279 Y N 2.176 122.456 120.300 -0.033 0.000 2.316 279 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 279 Y C 0.147 176.039 175.900 -0.014 0.000 1.083 279 Y CA -0.558 57.533 58.100 -0.015 0.000 1.206 279 Y CB 0.632 39.079 38.460 -0.021 0.000 1.195 279 Y HN 0.664 nan 8.280 nan 0.000 0.497 280 R N 4.975 125.067 120.500 -0.680 0.000 2.460 280 R HA 0.411 4.751 4.340 -0.001 0.000 0.303 280 R C -0.513 175.323 176.300 -0.774 0.000 0.968 280 R CA -0.775 55.012 56.100 -0.521 0.000 0.889 280 R CB 1.085 31.226 30.300 -0.265 0.000 1.123 280 R HN 0.782 nan 8.270 nan 0.000 0.455 281 R N 0.619 120.890 120.500 -0.382 0.000 2.756 281 R HA 0.156 4.496 4.340 -0.001 0.000 0.264 281 R C 0.605 176.810 176.300 -0.159 0.000 1.026 281 R CA 0.461 56.444 56.100 -0.196 0.000 1.121 281 R CB 0.308 30.592 30.300 -0.027 0.000 0.999 281 R HN 0.776 nan 8.270 nan 0.000 0.449 282 G N 1.370 110.117 108.800 -0.090 0.000 2.569 282 G HA2 0.071 4.030 3.960 -0.001 0.000 0.249 282 G HA3 0.071 4.030 3.960 -0.001 0.000 0.249 282 G C 1.240 176.124 174.900 -0.025 0.000 1.216 282 G CA -0.714 44.354 45.100 -0.053 0.000 0.845 282 G HN 0.471 nan 8.290 nan 0.000 0.568 283 I N 1.529 122.092 120.570 -0.011 0.000 2.248 283 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 283 I C 3.031 179.153 176.117 0.009 0.000 1.107 283 I CA 1.932 63.236 61.300 0.007 0.000 1.373 283 I CB -1.140 36.875 38.000 0.024 0.000 1.055 283 I HN 0.552 nan 8.210 nan 0.000 0.418 284 A N -0.077 122.749 122.820 0.009 0.000 2.125 284 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 284 A C 1.895 179.484 177.584 0.009 0.000 1.156 284 A CA 1.342 53.385 52.037 0.010 0.000 0.671 284 A CB -0.402 18.605 19.000 0.012 0.000 0.794 284 A HN 0.403 nan 8.150 nan 0.000 0.459 285 E N -0.612 119.594 120.200 0.009 0.000 2.501 285 E HA 0.436 4.785 4.350 -0.001 0.000 0.201 285 E C 0.569 177.174 176.600 0.008 0.000 1.016 285 E CA 0.396 56.805 56.400 0.015 0.000 0.920 285 E CB 0.430 30.149 29.700 0.032 0.000 1.023 285 E HN 0.550 nan 8.360 nan 0.000 0.474 286 A N 0.443 123.261 122.820 -0.004 0.000 2.406 286 A HA 0.264 4.583 4.320 -0.001 0.000 0.243 286 A C 0.222 177.789 177.584 -0.029 0.000 1.082 286 A CA -0.375 51.651 52.037 -0.018 0.000 0.786 286 A CB 0.457 19.443 19.000 -0.024 0.000 1.029 286 A HN 0.049 nan 8.150 nan 0.000 0.495 287 V N 1.350 121.236 119.914 -0.046 0.000 2.530 287 V HA 0.511 4.631 4.120 -0.001 0.000 0.282 287 V C 1.428 177.464 176.094 -0.096 0.000 1.048 287 V CA 1.077 63.343 62.300 -0.056 0.000 0.997 287 V CB 0.221 32.016 31.823 -0.048 0.000 0.987 287 V HN 1.934 nan 8.190 nan 0.000 0.477 288 G N 4.100 112.852 108.800 -0.079 0.000 2.157 288 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.248 288 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.248 288 G C -0.266 174.578 174.900 -0.093 0.000 0.979 288 G CA -0.228 44.818 45.100 -0.091 0.000 0.650 288 G HN 0.509 nan 8.290 nan 0.000 0.529 289 L N 2.352 123.531 121.223 -0.074 0.000 2.371 289 L HA 0.539 4.879 4.340 -0.001 0.000 0.272 289 L C -1.206 175.660 176.870 -0.006 0.000 1.124 289 L CA -1.810 53.008 54.840 -0.037 0.000 0.816 289 L CB 0.525 42.586 42.059 0.003 0.000 1.129 289 L HN -0.004 nan 8.230 nan 0.000 0.448 290 P HA 0.176 nan 4.420 nan 0.000 0.274 290 P C -0.124 177.185 177.300 0.013 0.000 1.231 290 P CA -0.410 62.695 63.100 0.009 0.000 0.790 290 P CB 0.870 32.581 31.700 0.019 0.000 0.951 291 S N 0.560 116.259 115.700 -0.002 0.000 2.540 291 S HA 0.207 4.676 4.470 -0.001 0.000 0.218 291 S C 0.832 175.429 174.600 -0.004 0.000 0.977 291 S CA -0.300 57.899 58.200 -0.001 0.000 0.918 291 S CB -0.768 62.427 63.200 -0.009 0.000 0.806 291 S HN 0.519 nan 8.310 nan 0.000 0.496 292 I N -2.059 118.507 120.570 -0.007 0.000 2.730 292 I HA 0.687 4.857 4.170 -0.001 0.000 0.298 292 I C -3.378 172.733 176.117 -0.010 0.000 1.089 292 I CA -3.197 58.095 61.300 -0.013 0.000 1.041 292 I CB 1.826 39.815 38.000 -0.019 0.000 1.235 292 I HN -0.286 nan 8.210 nan 0.000 0.423 293 P HA 0.288 nan 4.420 nan 0.000 0.271 293 P C -0.949 176.345 177.300 -0.010 0.000 1.218 293 P CA -0.169 62.918 63.100 -0.023 0.000 0.780 293 P CB 1.080 32.742 31.700 -0.065 0.000 0.901 294 V N 2.615 122.538 119.914 0.015 0.000 2.888 294 V HA 0.517 4.636 4.120 -0.001 0.000 0.309 294 V C -0.906 175.245 176.094 0.095 0.000 1.114 294 V CA -0.398 61.915 62.300 0.023 0.000 0.940 294 V CB 1.997 33.811 31.823 -0.015 0.000 1.021 294 V HN 0.643 nan 8.190 nan 0.000 0.426 295 H N 4.565 123.608 119.070 -0.045 0.000 3.029 295 H HA 0.682 5.238 4.556 -0.000 0.000 0.358 295 H C -3.100 172.213 175.328 -0.025 0.000 1.129 295 H CA -1.182 54.853 56.048 -0.022 0.000 1.230 295 H CB 3.513 33.276 29.762 0.001 0.000 1.827 295 H HN 0.478 nan 8.280 nan 0.000 0.530 296 P HA 0.381 nan 4.420 nan 0.000 0.293 296 P C -0.962 176.193 177.300 -0.241 0.000 1.291 296 P CA -0.671 62.273 63.100 -0.261 0.000 0.867 296 P CB 2.041 33.660 31.700 -0.135 0.000 1.074 297 I N -1.750 118.815 120.570 -0.008 0.000 3.174 297 I HA 0.838 5.008 4.170 -0.001 0.000 0.313 297 I C -0.193 176.005 176.117 0.134 0.000 1.155 297 I CA -1.282 60.059 61.300 0.068 0.000 0.977 297 I CB 2.061 40.143 38.000 0.138 0.000 1.248 297 I HN 0.340 nan 8.210 nan 0.000 0.453 298 G N 0.779 109.633 108.800 0.090 0.000 2.557 298 G HA2 0.289 4.249 3.960 -0.001 0.000 0.292 298 G HA3 0.289 4.249 3.960 -0.001 0.000 0.292 298 G C -0.070 174.901 174.900 0.117 0.000 1.237 298 G CA -0.265 44.862 45.100 0.045 0.000 0.978 298 G HN 0.877 nan 8.290 nan 0.000 0.498 299 Y N -2.393 117.951 120.300 0.073 0.000 2.475 299 Y HA 0.111 4.661 4.550 -0.000 0.000 0.289 299 Y C 2.131 178.088 175.900 0.095 0.000 1.121 299 Y CA 0.296 58.459 58.100 0.104 0.000 1.257 299 Y CB -0.378 38.158 38.460 0.127 0.000 1.026 299 Y HN 0.335 nan 8.280 nan 0.000 0.555 300 Y N 1.537 121.793 120.300 -0.073 0.000 2.145 300 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 300 Y C 1.974 177.885 175.900 0.017 0.000 1.145 300 Y CA 0.938 59.024 58.100 -0.023 0.000 1.148 300 Y CB -0.867 37.551 38.460 -0.069 0.000 0.981 300 Y HN 0.232 nan 8.280 nan 0.000 0.507 301 D N -0.584 119.960 120.400 0.240 0.000 2.123 301 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 301 D C 2.311 178.676 176.300 0.108 0.000 0.976 301 D CA 1.276 55.445 54.000 0.281 0.000 0.831 301 D CB -0.474 40.505 40.800 0.300 0.000 0.974 301 D HN 0.256 nan 8.370 nan 0.000 0.469 302 A N 0.855 123.689 122.820 0.023 0.000 1.908 302 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 302 A C 2.159 179.568 177.584 -0.291 0.000 1.181 302 A CA 2.077 53.972 52.037 -0.236 0.000 0.627 302 A CB -0.781 17.871 19.000 -0.579 0.000 0.818 302 A HN 0.241 nan 8.150 nan 0.000 0.445 303 Q N -0.206 119.493 119.800 -0.169 0.000 2.135 303 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 303 Q C 1.805 177.625 176.000 -0.299 0.000 0.981 303 Q CA 1.932 57.612 55.803 -0.206 0.000 0.856 303 Q CB -0.067 28.627 28.738 -0.073 0.000 0.902 303 Q HN 0.511 nan 8.270 nan 0.000 0.425 304 K N -0.012 120.175 120.400 -0.354 0.000 2.148 304 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 304 K C 1.980 178.249 176.600 -0.552 0.000 1.050 304 K CA 0.877 56.799 56.287 -0.608 0.000 0.942 304 K CB -0.038 31.749 32.500 -1.189 0.000 0.724 304 K HN 0.364 nan 8.250 nan 0.000 0.446 305 L N 0.274 121.293 121.223 -0.339 0.000 2.209 305 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 305 L C 2.216 178.993 176.870 -0.155 0.000 1.094 305 L CA 0.517 55.262 54.840 -0.158 0.000 0.790 305 L CB -0.242 41.808 42.059 -0.015 0.000 0.932 305 L HN 0.037 nan 8.230 nan 0.000 0.447 306 L N -0.225 120.831 121.223 -0.279 0.000 2.249 306 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 306 L C 2.597 179.277 176.870 -0.317 0.000 1.090 306 L CA 0.587 55.240 54.840 -0.311 0.000 0.802 306 L CB -0.417 41.337 42.059 -0.509 0.000 0.947 306 L HN 0.326 nan 8.230 nan 0.000 0.453 307 E N 1.120 121.104 120.200 -0.360 0.000 2.160 307 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 307 E C 1.551 177.950 176.600 -0.336 0.000 0.991 307 E CA 1.284 57.480 56.400 -0.340 0.000 0.810 307 E CB -0.191 29.305 29.700 -0.340 0.000 0.742 307 E HN 0.434 nan 8.360 nan 0.000 0.466 308 K N 0.005 120.126 120.400 -0.464 0.000 2.444 308 K HA 0.144 4.463 4.320 -0.001 0.000 0.193 308 K C 0.307 176.855 176.600 -0.086 0.000 1.024 308 K CA -0.191 55.788 56.287 -0.513 0.000 1.077 308 K CB 0.200 31.953 32.500 -1.246 0.000 0.833 308 K HN 0.158 nan 8.250 nan 0.000 0.517 309 M N 1.136 120.756 119.600 0.032 0.000 2.251 309 M HA 0.015 4.495 4.480 -0.001 0.000 0.343 309 M C 0.959 177.339 176.300 0.134 0.000 1.245 309 M CA 0.641 56.056 55.300 0.193 0.000 1.061 309 M CB 0.435 33.092 32.600 0.095 0.000 1.723 309 M HN 0.209 nan 8.290 nan 0.000 0.449 310 G N 1.197 110.098 108.800 0.168 0.000 3.175 310 G HA2 0.712 4.672 3.960 -0.001 0.000 0.153 310 G HA3 0.712 4.672 3.960 -0.001 0.000 0.153 310 G C 0.292 175.245 174.900 0.089 0.000 1.216 310 G CA -0.014 45.156 45.100 0.118 0.000 0.943 310 G HN 0.989 nan 8.290 nan 0.000 0.611 311 G N -0.636 108.207 108.800 0.071 0.000 2.582 311 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.288 311 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.288 311 G C 0.508 175.435 174.900 0.044 0.000 1.247 311 G CA 0.432 45.563 45.100 0.052 0.000 0.972 311 G HN 1.481 nan 8.290 nan 0.000 0.557 312 S N 0.718 116.440 115.700 0.036 0.000 2.576 312 S HA 0.585 5.055 4.470 -0.001 0.000 0.276 312 S C 0.952 175.568 174.600 0.026 0.000 1.339 312 S CA 0.233 58.443 58.200 0.016 0.000 1.039 312 S CB 1.244 64.438 63.200 -0.010 0.000 0.902 312 S HN 1.701 nan 8.310 nan 0.000 0.516 313 A N 3.972 126.799 122.820 0.011 0.000 2.406 313 A HA 0.464 4.784 4.320 -0.001 0.000 0.243 313 A C -2.220 175.364 177.584 0.000 0.000 1.082 313 A CA -1.320 50.732 52.037 0.024 0.000 0.786 313 A CB -0.603 18.405 19.000 0.014 0.000 1.029 313 A HN 0.553 nan 8.150 nan 0.000 0.495 314 P HA 0.083 nan 4.420 nan 0.000 0.268 314 P C -2.022 175.193 177.300 -0.142 0.000 1.205 314 P CA -0.947 62.165 63.100 0.021 0.000 0.771 314 P CB 0.165 31.996 31.700 0.217 0.000 0.858 315 P HA -0.105 nan 4.420 nan 0.000 0.223 315 P C -0.083 177.113 177.300 -0.173 0.000 1.151 315 P CA 1.468 64.360 63.100 -0.346 0.000 0.787 315 P CB 0.161 31.510 31.700 -0.585 0.000 0.788 316 D N -3.317 117.024 120.400 -0.098 0.000 2.769 316 D HA 0.025 4.664 4.640 -0.001 0.000 0.309 316 D C 0.716 177.087 176.300 0.117 0.000 1.315 316 D CA -0.159 53.856 54.000 0.025 0.000 0.780 316 D CB -0.300 40.524 40.800 0.039 0.000 1.312 316 D HN -0.226 nan 8.370 nan 0.000 0.437 317 S N -0.479 115.283 115.700 0.103 0.000 2.419 317 S HA -0.177 4.292 4.470 -0.001 0.000 0.233 317 S C 1.784 176.459 174.600 0.125 0.000 1.016 317 S CA 1.486 59.744 58.200 0.096 0.000 0.974 317 S CB -0.978 62.259 63.200 0.062 0.000 0.786 317 S HN 0.798 nan 8.310 nan 0.000 0.492 318 S N -0.737 115.077 115.700 0.189 0.000 2.507 318 S HA -0.011 4.458 4.470 -0.001 0.000 0.235 318 S C 1.056 175.777 174.600 0.202 0.000 0.988 318 S CA 0.337 58.655 58.200 0.196 0.000 0.944 318 S CB -0.792 62.545 63.200 0.228 0.000 0.762 318 S HN 0.758 nan 8.310 nan 0.000 0.526 319 W N 1.935 123.233 121.300 -0.003 0.000 3.114 319 W HA 0.428 5.088 4.660 -0.001 0.000 0.279 319 W C 0.861 177.330 176.519 -0.084 0.000 1.277 319 W CA -0.874 56.472 57.345 0.002 0.000 1.630 319 W CB 0.167 29.669 29.460 0.070 0.000 1.087 319 W HN 0.077 nan 8.180 nan 0.000 0.637 320 R N 0.369 120.840 120.500 -0.048 0.000 2.254 320 R HA 0.436 4.776 4.340 -0.001 0.000 0.318 320 R C 0.858 176.753 176.300 -0.675 0.000 1.031 320 R CA -0.068 55.720 56.100 -0.520 0.000 0.905 320 R CB 0.940 31.123 30.300 -0.195 0.000 1.050 320 R HN -0.028 nan 8.270 nan 0.000 0.456 321 G N 0.262 108.263 108.800 -1.331 0.000 2.582 321 G HA2 0.022 3.982 3.960 -0.001 0.000 0.232 321 G HA3 0.022 3.982 3.960 -0.001 0.000 0.232 321 G C 0.288 175.082 174.900 -0.177 0.000 1.458 321 G CA -0.420 44.385 45.100 -0.492 0.000 1.062 321 G HN 0.499 nan 8.290 nan 0.000 0.566 322 S N -0.649 115.076 115.700 0.041 0.000 2.539 322 S HA 0.276 4.746 4.470 -0.001 0.000 0.221 322 S C 0.890 175.540 174.600 0.083 0.000 0.987 322 S CA -0.413 57.815 58.200 0.046 0.000 0.929 322 S CB -0.209 62.978 63.200 -0.021 0.000 0.832 322 S HN 0.246 nan 8.310 nan 0.000 0.492 323 L N 1.812 123.156 121.223 0.201 0.000 2.464 323 L HA 0.237 4.577 4.340 -0.001 0.000 0.264 323 L C 0.643 177.549 176.870 0.061 0.000 1.199 323 L CA -0.351 54.538 54.840 0.081 0.000 0.818 323 L CB 0.312 42.381 42.059 0.016 0.000 1.102 323 L HN -0.132 nan 8.230 nan 0.000 0.473 324 K N 3.091 123.478 120.400 -0.021 0.000 2.502 324 K HA 0.256 4.576 4.320 -0.001 0.000 0.244 324 K C -0.637 175.903 176.600 -0.100 0.000 1.249 324 K CA -0.010 56.257 56.287 -0.034 0.000 1.193 324 K CB -0.472 32.006 32.500 -0.037 0.000 1.674 324 K HN 0.447 nan 8.250 nan 0.000 0.302 325 V N -1.984 117.839 119.914 -0.152 0.000 3.159 325 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 325 V C -2.121 173.857 176.094 -0.192 0.000 1.190 325 V CA -1.790 60.347 62.300 -0.271 0.000 1.037 325 V CB 2.168 33.684 31.823 -0.511 0.000 1.060 325 V HN 0.017 nan 8.190 nan 0.000 0.437 326 P HA 0.051 nan 4.420 nan 0.000 0.225 326 P C 0.082 177.446 177.300 0.106 0.000 1.156 326 P CA 0.916 64.017 63.100 0.001 0.000 0.787 326 P CB -0.263 31.432 31.700 -0.009 0.000 0.802 327 Y N -1.705 118.542 120.300 -0.089 0.000 3.689 327 Y HA -0.205 4.345 4.550 -0.000 0.000 0.221 327 Y C 0.361 176.286 175.900 0.042 0.000 1.247 327 Y CA -0.204 57.814 58.100 -0.136 0.000 1.671 327 Y CB -3.137 35.289 38.460 -0.057 0.000 1.521 327 Y HN 0.092 nan 8.280 nan 0.000 0.632 328 N N 0.111 118.869 118.700 0.097 0.000 2.416 328 N HA 0.120 4.860 4.740 -0.001 0.000 0.246 328 N C 1.078 176.726 175.510 0.230 0.000 1.260 328 N CA 0.369 53.502 53.050 0.138 0.000 0.897 328 N CB 1.203 39.739 38.487 0.081 0.000 1.110 328 N HN 0.115 nan 8.380 nan 0.000 0.439 329 V N 0.506 120.555 119.914 0.225 0.000 3.235 329 V HA 0.140 4.259 4.120 -0.001 0.000 0.259 329 V C 1.388 177.597 176.094 0.191 0.000 1.133 329 V CA 1.256 63.726 62.300 0.284 0.000 1.128 329 V CB -1.101 30.815 31.823 0.154 0.000 0.757 329 V HN 1.019 nan 8.190 nan 0.000 0.469 330 G N 1.072 109.948 108.800 0.127 0.000 2.568 330 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.222 330 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.222 330 G C -2.688 172.247 174.900 0.059 0.000 1.321 330 G CA -0.315 44.836 45.100 0.085 0.000 0.893 330 G HN 0.277 nan 8.290 nan 0.000 0.569 331 P HA 0.479 nan 4.420 nan 0.000 0.275 331 P C 0.903 178.192 177.300 -0.017 0.000 1.228 331 P CA 1.798 64.906 63.100 0.013 0.000 0.786 331 P CB 0.771 32.474 31.700 0.005 0.000 0.927 332 G N 1.476 110.217 108.800 -0.099 0.000 2.741 332 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.222 332 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.222 332 G C -0.842 174.021 174.900 -0.062 0.000 1.364 332 G CA -0.689 44.278 45.100 -0.222 0.000 0.866 332 G HN 0.410 nan 8.290 nan 0.000 0.555 333 F N 0.863 120.846 119.950 0.056 0.000 2.450 333 F HA 0.587 5.113 4.527 -0.001 0.000 0.328 333 F C 1.673 177.539 175.800 0.110 0.000 1.068 333 F CA -0.386 57.660 58.000 0.075 0.000 1.007 333 F CB 1.748 40.812 39.000 0.108 0.000 1.251 333 F HN 0.809 nan 8.300 nan 0.000 0.492 334 T N -1.053 113.715 114.554 0.356 0.000 2.734 334 T HA 0.148 4.498 4.350 -0.001 0.000 0.314 334 T C 1.391 176.208 174.700 0.195 0.000 1.057 334 T CA -0.207 62.031 62.100 0.230 0.000 1.047 334 T CB 0.780 69.767 68.868 0.199 0.000 0.991 334 T HN 0.763 nan 8.240 nan 0.000 0.540 335 G N 1.527 110.377 108.800 0.083 0.000 2.649 335 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.220 335 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.220 335 G C 1.480 176.337 174.900 -0.073 0.000 1.189 335 G CA 1.131 46.237 45.100 0.011 0.000 0.777 335 G HN 0.783 nan 8.290 nan 0.000 0.602 336 N N 0.469 119.023 118.700 -0.244 0.000 2.272 336 N HA -0.054 4.685 4.740 -0.001 0.000 0.185 336 N C 1.397 176.547 175.510 -0.600 0.000 1.014 336 N CA 0.967 53.681 53.050 -0.560 0.000 0.870 336 N CB -0.325 37.563 38.487 -0.998 0.000 0.975 336 N HN 0.499 nan 8.380 nan 0.000 0.433 337 F N -0.453 119.524 119.950 0.045 0.000 2.661 337 F HA 0.227 4.754 4.527 -0.001 0.000 0.306 337 F C 1.812 177.726 175.800 0.189 0.000 1.094 337 F CA -0.398 57.653 58.000 0.084 0.000 1.254 337 F CB -0.084 38.915 39.000 -0.002 0.000 1.040 337 F HN -0.086 nan 8.300 nan 0.000 0.562 338 S N -0.643 115.204 115.700 0.244 0.000 2.465 338 S HA -0.198 4.271 4.470 -0.001 0.000 0.241 338 S C 1.840 176.530 174.600 0.150 0.000 1.000 338 S CA 1.606 59.924 58.200 0.196 0.000 0.964 338 S CB -1.099 62.165 63.200 0.106 0.000 0.763 338 S HN 0.482 nan 8.310 nan 0.000 0.512 339 T N -1.713 112.931 114.554 0.150 0.000 3.060 339 T HA 0.217 4.567 4.350 -0.001 0.000 0.249 339 T C 0.558 175.345 174.700 0.145 0.000 1.079 339 T CA -0.393 61.774 62.100 0.111 0.000 1.013 339 T CB -0.274 68.640 68.868 0.077 0.000 0.975 339 T HN 0.476 nan 8.240 nan 0.000 0.518 340 Q N 1.111 121.060 119.800 0.249 0.000 2.340 340 Q HA 0.477 4.817 4.340 -0.001 0.000 0.249 340 Q C -0.407 175.722 176.000 0.216 0.000 0.957 340 Q CA 0.044 56.026 55.803 0.298 0.000 0.882 340 Q CB 1.005 30.010 28.738 0.445 0.000 1.235 340 Q HN 0.374 nan 8.270 nan 0.000 0.439 341 K N 0.340 120.836 120.400 0.159 0.000 2.409 341 K HA 0.605 4.925 4.320 -0.001 0.000 0.252 341 K C -1.227 175.418 176.600 0.075 0.000 1.036 341 K CA -0.861 55.434 56.287 0.014 0.000 0.871 341 K CB 1.991 34.487 32.500 -0.007 0.000 1.374 341 K HN 0.248 nan 8.250 nan 0.000 0.459 342 V N 1.554 121.460 119.914 -0.014 0.000 2.483 342 V HA 0.356 4.476 4.120 -0.001 0.000 0.295 342 V C -0.503 175.575 176.094 -0.027 0.000 1.035 342 V CA -0.631 61.693 62.300 0.041 0.000 0.896 342 V CB 1.475 33.321 31.823 0.039 0.000 0.986 342 V HN 0.609 nan 8.190 nan 0.000 0.447 343 K N 4.955 125.323 120.400 -0.053 0.000 2.463 343 K HA 0.650 4.969 4.320 -0.001 0.000 0.255 343 K C -0.918 175.446 176.600 -0.394 0.000 0.942 343 K CA -0.587 55.569 56.287 -0.218 0.000 0.814 343 K CB 1.443 33.811 32.500 -0.220 0.000 1.122 343 K HN 0.668 nan 8.250 nan 0.000 0.425 344 M N 3.327 122.672 119.600 -0.425 0.000 2.342 344 M HA 0.311 4.790 4.480 -0.001 0.000 0.332 344 M C -0.447 175.395 176.300 -0.763 0.000 1.166 344 M CA -0.537 54.493 55.300 -0.450 0.000 1.086 344 M CB 1.263 33.716 32.600 -0.245 0.000 1.541 344 M HN 0.478 nan 8.290 nan 0.000 0.462 345 H N 3.314 122.081 119.070 -0.504 0.000 3.092 345 H HA 0.424 4.980 4.556 -0.000 0.000 0.308 345 H C -1.302 173.587 175.328 -0.732 0.000 1.047 345 H CA -0.561 55.138 56.048 -0.582 0.000 1.466 345 H CB 1.089 30.499 29.762 -0.587 0.000 1.597 345 H HN 0.408 nan 8.280 nan 0.000 0.512 346 I N 2.798 122.949 120.570 -0.700 0.000 2.406 346 I HA 0.162 4.332 4.170 -0.001 0.000 0.290 346 I C 0.306 175.995 176.117 -0.714 0.000 0.999 346 I CA -0.502 60.465 61.300 -0.556 0.000 1.124 346 I CB 1.374 39.226 38.000 -0.247 0.000 1.289 346 I HN 0.730 nan 8.210 nan 0.000 0.441 347 H N 1.567 120.557 119.070 -0.133 0.000 2.885 347 H HA 0.255 4.811 4.556 -0.000 0.000 0.254 347 H C 0.507 175.802 175.328 -0.056 0.000 1.185 347 H CA -0.177 55.776 56.048 -0.158 0.000 1.029 347 H CB 0.780 30.290 29.762 -0.419 0.000 1.743 347 H HN 0.434 nan 8.280 nan 0.000 0.632 348 S N 1.598 117.328 115.700 0.050 0.000 2.576 348 S HA 0.214 4.684 4.470 -0.001 0.000 0.272 348 S C 0.694 175.341 174.600 0.077 0.000 1.352 348 S CA 0.132 58.370 58.200 0.064 0.000 1.021 348 S CB 0.735 64.006 63.200 0.118 0.000 0.887 348 S HN 0.522 nan 8.310 nan 0.000 0.542 349 T N 0.153 114.754 114.554 0.078 0.000 2.900 349 T HA 0.500 4.850 4.350 -0.001 0.000 0.295 349 T C -0.934 173.809 174.700 0.070 0.000 1.044 349 T CA -1.160 60.989 62.100 0.082 0.000 0.995 349 T CB 0.897 69.816 68.868 0.085 0.000 1.072 349 T HN 0.390 nan 8.240 nan 0.000 0.473 350 N N 2.412 121.156 118.700 0.075 0.000 2.479 350 N HA 0.458 5.198 4.740 -0.001 0.000 0.285 350 N C -0.591 174.961 175.510 0.070 0.000 1.075 350 N CA -0.463 52.627 53.050 0.068 0.000 0.967 350 N CB 1.074 39.653 38.487 0.153 0.000 1.137 350 N HN 0.664 nan 8.380 nan 0.000 0.472 351 E N 0.724 120.956 120.200 0.054 0.000 2.304 351 E HA 0.199 4.549 4.350 -0.001 0.000 0.277 351 E C -0.810 175.816 176.600 0.045 0.000 0.898 351 E CA -0.670 55.769 56.400 0.066 0.000 0.764 351 E CB 2.321 32.095 29.700 0.122 0.000 1.216 351 E HN 0.112 nan 8.360 nan 0.000 0.419 352 V N 2.627 122.561 119.914 0.034 0.000 2.529 352 V HA 0.229 4.349 4.120 -0.001 0.000 0.292 352 V C 0.160 176.262 176.094 0.013 0.000 1.028 352 V CA 0.631 62.941 62.300 0.016 0.000 1.074 352 V CB 0.755 32.581 31.823 0.004 0.000 0.958 352 V HN 0.671 nan 8.190 nan 0.000 0.481 353 T N 5.131 119.684 114.554 -0.002 0.000 2.916 353 T HA 0.432 4.782 4.350 -0.001 0.000 0.305 353 T C -0.392 174.286 174.700 -0.037 0.000 1.119 353 T CA -0.779 61.320 62.100 -0.002 0.000 1.008 353 T CB 1.748 70.640 68.868 0.040 0.000 1.129 353 T HN 0.683 nan 8.240 nan 0.000 0.480 354 R N 2.237 122.697 120.500 -0.066 0.000 2.390 354 R HA 0.659 4.999 4.340 -0.001 0.000 0.291 354 R C -0.318 175.859 176.300 -0.206 0.000 1.070 354 R CA -0.415 55.581 56.100 -0.173 0.000 1.014 354 R CB 0.177 30.320 30.300 -0.263 0.000 1.007 354 R HN 0.714 nan 8.270 nan 0.000 0.466 355 I N 0.050 120.455 120.570 -0.274 0.000 3.002 355 I HA 0.514 4.684 4.170 -0.001 0.000 0.310 355 I C -1.568 174.371 176.117 -0.297 0.000 1.087 355 I CA -1.258 59.968 61.300 -0.123 0.000 1.017 355 I CB 2.155 40.188 38.000 0.054 0.000 1.226 355 I HN 0.521 nan 8.210 nan 0.000 0.443 356 Y N 1.758 122.188 120.300 0.216 0.000 2.331 356 Y HA 0.467 5.017 4.550 -0.001 0.000 0.326 356 Y C -0.569 175.449 175.900 0.196 0.000 1.020 356 Y CA -0.801 57.430 58.100 0.219 0.000 1.136 356 Y CB 1.581 40.172 38.460 0.218 0.000 1.157 356 Y HN 0.491 nan 8.280 nan 0.000 0.444 357 N N 1.860 120.775 118.700 0.358 0.000 2.473 357 N HA 0.491 5.231 4.740 -0.001 0.000 0.291 357 N C -0.961 174.615 175.510 0.110 0.000 1.083 357 N CA -0.532 52.675 53.050 0.261 0.000 0.951 357 N CB 2.285 40.996 38.487 0.373 0.000 1.164 357 N HN 0.272 nan 8.380 nan 0.000 0.480 358 V N 2.766 122.644 119.914 -0.060 0.000 2.394 358 V HA 0.421 4.541 4.120 -0.001 0.000 0.282 358 V C 0.075 176.126 176.094 -0.071 0.000 1.031 358 V CA -0.596 61.629 62.300 -0.125 0.000 0.881 358 V CB 1.122 32.697 31.823 -0.412 0.000 0.982 358 V HN 0.435 nan 8.190 nan 0.000 0.451 359 I N 4.315 124.906 120.570 0.036 0.000 2.439 359 I HA 0.530 4.699 4.170 -0.001 0.000 0.283 359 I C 0.562 176.796 176.117 0.195 0.000 1.023 359 I CA -0.048 61.276 61.300 0.040 0.000 1.100 359 I CB 1.443 39.452 38.000 0.014 0.000 1.238 359 I HN 0.709 nan 8.210 nan 0.000 0.445 360 G N 4.188 113.162 108.800 0.290 0.000 2.388 360 G HA2 0.650 4.610 3.960 -0.001 0.000 0.330 360 G HA3 0.650 4.610 3.960 -0.001 0.000 0.330 360 G C -0.678 174.325 174.900 0.171 0.000 1.142 360 G CA -0.208 45.064 45.100 0.287 0.000 0.908 360 G HN 0.462 nan 8.290 nan 0.000 0.473 361 T N 1.481 116.113 114.554 0.129 0.000 2.824 361 T HA 0.422 4.772 4.350 -0.001 0.000 0.282 361 T C -1.017 173.722 174.700 0.066 0.000 0.993 361 T CA -0.363 61.767 62.100 0.050 0.000 0.967 361 T CB 1.654 70.538 68.868 0.026 0.000 0.960 361 T HN 0.345 nan 8.240 nan 0.000 0.441 362 L N 3.977 125.212 121.223 0.019 0.000 2.324 362 L HA 0.500 4.839 4.340 -0.001 0.000 0.274 362 L C 0.224 177.046 176.870 -0.080 0.000 1.012 362 L CA -0.678 54.162 54.840 -0.001 0.000 0.859 362 L CB 0.765 42.849 42.059 0.042 0.000 1.224 362 L HN 0.551 nan 8.230 nan 0.000 0.429 363 R N 3.109 123.576 120.500 -0.054 0.000 2.537 363 R HA 0.429 4.769 4.340 -0.001 0.000 0.280 363 R C 0.233 176.461 176.300 -0.121 0.000 1.058 363 R CA 0.266 56.331 56.100 -0.058 0.000 1.057 363 R CB 0.524 30.809 30.300 -0.024 0.000 0.973 363 R HN 0.868 nan 8.270 nan 0.000 0.438 364 G N 1.777 110.508 108.800 -0.114 0.000 2.483 364 G HA2 0.279 4.239 3.960 -0.001 0.000 0.248 364 G HA3 0.279 4.239 3.960 -0.001 0.000 0.248 364 G C 0.673 175.481 174.900 -0.153 0.000 1.248 364 G CA 0.007 45.005 45.100 -0.170 0.000 0.838 364 G HN 0.833 nan 8.290 nan 0.000 0.566 365 A N 1.376 124.073 122.820 -0.204 0.000 1.970 365 A HA 0.176 4.496 4.320 -0.001 0.000 0.216 365 A C 2.072 179.591 177.584 -0.109 0.000 1.170 365 A CA 1.720 53.660 52.037 -0.161 0.000 0.645 365 A CB 0.012 18.888 19.000 -0.206 0.000 0.816 365 A HN 0.566 nan 8.150 nan 0.000 0.447 366 V N -1.093 118.753 119.914 -0.112 0.000 3.090 366 V HA 0.111 4.231 4.120 -0.001 0.000 0.237 366 V C 0.523 176.577 176.094 -0.067 0.000 1.209 366 V CA 0.550 62.803 62.300 -0.077 0.000 1.209 366 V CB 0.015 31.794 31.823 -0.074 0.000 0.971 366 V HN 0.490 nan 8.190 nan 0.000 0.477 367 E N 1.428 121.579 120.200 -0.081 0.000 3.568 367 E HA 0.208 4.557 4.350 -0.001 0.000 0.213 367 E C -2.037 174.521 176.600 -0.070 0.000 1.197 367 E CA -1.462 54.893 56.400 -0.075 0.000 1.126 367 E CB 1.256 30.904 29.700 -0.085 0.000 1.285 367 E HN 0.385 nan 8.360 nan 0.000 0.418 368 P HA -0.149 nan 4.420 nan 0.000 0.226 368 P C 0.489 177.811 177.300 0.038 0.000 1.153 368 P CA 1.045 64.146 63.100 0.000 0.000 0.777 368 P CB 0.172 31.877 31.700 0.009 0.000 0.794 369 D N -0.659 119.709 120.400 -0.054 0.000 2.434 369 D HA 0.028 4.667 4.640 -0.001 0.000 0.232 369 D C 0.176 176.245 176.300 -0.385 0.000 1.166 369 D CA -0.157 53.733 54.000 -0.183 0.000 0.830 369 D CB -0.132 40.594 40.800 -0.123 0.000 0.960 369 D HN -0.031 nan 8.370 nan 0.000 0.497 370 R N 0.814 121.139 120.500 -0.293 0.000 2.513 370 R HA 0.309 4.649 4.340 -0.001 0.000 0.301 370 R C -1.252 174.982 176.300 -0.110 0.000 0.968 370 R CA -0.691 55.236 56.100 -0.288 0.000 0.872 370 R CB 1.199 31.399 30.300 -0.167 0.000 1.177 370 R HN 0.031 nan 8.270 nan 0.000 0.444 371 Y N 0.910 121.195 120.300 -0.026 0.000 2.352 371 Y HA 0.413 4.963 4.550 -0.000 0.000 0.339 371 Y C 0.383 176.259 175.900 -0.041 0.000 0.992 371 Y CA -1.183 56.900 58.100 -0.028 0.000 1.100 371 Y CB 1.741 40.235 38.460 0.056 0.000 1.192 371 Y HN 0.097 nan 8.280 nan 0.000 0.458 372 V N 5.695 125.633 119.914 0.041 0.000 2.384 372 V HA 0.458 4.577 4.120 -0.001 0.000 0.287 372 V C -0.125 175.867 176.094 -0.169 0.000 1.020 372 V CA -0.778 61.486 62.300 -0.061 0.000 0.850 372 V CB 1.378 33.114 31.823 -0.145 0.000 0.987 372 V HN 0.583 nan 8.190 nan 0.000 0.436 373 I N 5.749 126.238 120.570 -0.135 0.000 2.378 373 I HA 0.442 4.612 4.170 -0.001 0.000 0.291 373 I C -0.815 175.063 176.117 -0.398 0.000 0.992 373 I CA -0.719 60.444 61.300 -0.229 0.000 1.154 373 I CB 1.873 39.863 38.000 -0.016 0.000 1.315 373 I HN 0.399 nan 8.210 nan 0.000 0.448 374 L N 6.552 127.512 121.223 -0.438 0.000 2.294 374 L HA 0.830 5.170 4.340 -0.001 0.000 0.283 374 L C -0.191 176.532 176.870 -0.244 0.000 1.015 374 L CA 0.191 54.831 54.840 -0.333 0.000 0.831 374 L CB 1.160 43.134 42.059 -0.141 0.000 1.217 374 L HN 0.632 nan 8.230 nan 0.000 0.420 375 G N 2.357 111.001 108.800 -0.259 0.000 2.620 375 G HA2 0.783 4.742 3.960 -0.001 0.000 0.301 375 G HA3 0.783 4.742 3.960 -0.001 0.000 0.301 375 G C -1.051 173.968 174.900 0.198 0.000 1.347 375 G CA -0.307 44.762 45.100 -0.053 0.000 0.971 375 G HN 0.946 nan 8.290 nan 0.000 0.488 376 G N -0.438 108.443 108.800 0.135 0.000 2.646 376 G HA2 0.620 4.580 3.960 -0.001 0.000 0.291 376 G HA3 0.620 4.580 3.960 -0.001 0.000 0.291 376 G C -0.991 174.136 174.900 0.377 0.000 1.445 376 G CA -0.705 44.624 45.100 0.382 0.000 0.814 376 G HN 1.206 nan 8.290 nan 0.000 0.495 377 H N -1.432 117.854 119.070 0.359 0.000 2.508 377 H HA 0.710 5.265 4.556 -0.001 0.000 0.358 377 H C 1.062 176.471 175.328 0.136 0.000 1.212 377 H CA -0.599 55.623 56.048 0.290 0.000 1.356 377 H CB 1.772 31.710 29.762 0.293 0.000 1.525 377 H HN 0.534 nan 8.280 nan 0.000 0.578 378 R N 0.275 120.862 120.500 0.145 0.000 2.310 378 R HA 0.008 4.348 4.340 -0.001 0.000 0.199 378 R C -0.387 175.922 176.300 0.015 0.000 0.891 378 R CA 0.109 56.172 56.100 -0.061 0.000 1.060 378 R CB 0.299 30.515 30.300 -0.140 0.000 1.188 378 R HN 0.941 nan 8.270 nan 0.000 0.607 379 D N 1.554 122.073 120.400 0.197 0.000 2.372 379 D HA 0.034 4.674 4.640 -0.001 0.000 0.243 379 D C -0.552 175.844 176.300 0.160 0.000 1.121 379 D CA 0.077 54.180 54.000 0.171 0.000 0.898 379 D CB 1.585 42.480 40.800 0.159 0.000 1.202 379 D HN 0.205 nan 8.370 nan 0.000 0.428 380 S N 0.467 116.197 115.700 0.050 0.000 2.667 380 S HA 0.349 4.819 4.470 -0.001 0.000 0.292 380 S C 0.279 174.760 174.600 -0.198 0.000 1.126 380 S CA -1.036 57.158 58.200 -0.010 0.000 0.881 380 S CB 1.054 64.321 63.200 0.112 0.000 1.132 380 S HN 0.698 nan 8.310 nan 0.000 0.492 381 W N 0.120 121.380 121.300 -0.067 0.000 2.441 381 W HA 0.150 4.810 4.660 -0.001 0.000 0.302 381 W C 1.427 177.878 176.519 -0.113 0.000 1.191 381 W CA 0.884 58.141 57.345 -0.147 0.000 1.327 381 W CB -0.018 29.225 29.460 -0.362 0.000 1.128 381 W HN 0.506 nan 8.180 nan 0.000 0.522 382 V N -2.369 117.580 119.914 0.058 0.000 5.486 382 V HA 0.108 4.228 4.120 -0.001 0.000 0.127 382 V C 0.749 176.655 176.094 -0.313 0.000 0.885 382 V CA -0.261 61.889 62.300 -0.250 0.000 1.394 382 V CB -0.751 30.853 31.823 -0.365 0.000 2.448 382 V HN -0.212 nan 8.190 nan 0.000 0.355 383 F N 1.743 121.732 119.950 0.065 0.000 2.512 383 F HA 0.397 4.923 4.527 -0.001 0.000 0.296 383 F C 1.931 177.828 175.800 0.160 0.000 1.110 383 F CA 0.933 58.989 58.000 0.092 0.000 1.446 383 F CB -0.753 38.276 39.000 0.049 0.000 1.092 383 F HN 0.604 nan 8.300 nan 0.000 0.554 384 G N 0.464 109.437 108.800 0.287 0.000 2.249 384 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 384 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 384 G C 1.435 176.501 174.900 0.276 0.000 1.036 384 G CA 0.288 45.547 45.100 0.266 0.000 0.824 384 G HN 0.680 nan 8.290 nan 0.000 0.504 385 G N -0.490 108.478 108.800 0.280 0.000 2.442 385 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.219 385 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.219 385 G C 1.651 176.657 174.900 0.176 0.000 1.141 385 G CA 1.445 46.694 45.100 0.248 0.000 0.763 385 G HN 0.630 nan 8.290 nan 0.000 0.554 386 I N -0.629 120.007 120.570 0.110 0.000 2.900 386 I HA 0.138 4.307 4.170 -0.001 0.000 0.251 386 I C 0.142 176.336 176.117 0.128 0.000 1.102 386 I CA 0.085 61.384 61.300 -0.002 0.000 1.457 386 I CB 0.330 38.110 38.000 -0.367 0.000 1.285 386 I HN -0.024 nan 8.210 nan 0.000 0.459 387 D N 2.443 122.996 120.400 0.255 0.000 2.412 387 D HA 0.180 4.819 4.640 -0.001 0.000 0.224 387 D C -2.037 174.401 176.300 0.230 0.000 1.093 387 D CA -2.332 51.858 54.000 0.316 0.000 0.850 387 D CB 1.519 42.662 40.800 0.571 0.000 1.046 387 D HN 0.036 nan 8.370 nan 0.000 0.507 388 P HA 0.077 nan 4.420 nan 0.000 0.282 388 P C 0.686 178.009 177.300 0.039 0.000 1.327 388 P CA -0.035 62.993 63.100 -0.120 0.000 0.949 388 P CB 0.868 32.126 31.700 -0.737 0.000 1.445 389 Q N 0.620 120.508 119.800 0.147 0.000 2.297 389 Q HA -0.048 4.292 4.340 -0.001 0.000 0.204 389 Q C 2.049 178.248 176.000 0.331 0.000 0.962 389 Q CA 1.563 57.525 55.803 0.266 0.000 0.879 389 Q CB -0.891 28.060 28.738 0.356 0.000 0.947 389 Q HN 0.403 nan 8.270 nan 0.000 0.462 390 S N -0.486 115.386 115.700 0.287 0.000 2.423 390 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 390 S C 1.934 176.716 174.600 0.304 0.000 1.014 390 S CA 1.017 59.443 58.200 0.376 0.000 0.965 390 S CB -0.361 63.011 63.200 0.286 0.000 0.785 390 S HN 0.387 nan 8.310 nan 0.000 0.495 391 G N 1.227 110.154 108.800 0.212 0.000 2.408 391 G HA2 0.270 4.230 3.960 -0.001 0.000 0.213 391 G HA3 0.270 4.230 3.960 -0.001 0.000 0.213 391 G C 1.676 176.725 174.900 0.248 0.000 1.177 391 G CA 0.437 45.655 45.100 0.196 0.000 0.802 391 G HN 0.713 nan 8.290 nan 0.000 0.533 392 A N 1.272 124.239 122.820 0.245 0.000 1.933 392 A HA 0.245 4.565 4.320 -0.001 0.000 0.218 392 A C 2.753 180.643 177.584 0.510 0.000 1.175 392 A CA 2.222 54.435 52.037 0.293 0.000 0.628 392 A CB -0.692 18.377 19.000 0.114 0.000 0.814 392 A HN 0.738 nan 8.150 nan 0.000 0.444 393 A N -0.718 122.413 122.820 0.519 0.000 1.930 393 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 393 A C 2.214 180.070 177.584 0.454 0.000 1.175 393 A CA 1.670 53.973 52.037 0.443 0.000 0.627 393 A CB -0.768 18.414 19.000 0.304 0.000 0.815 393 A HN 0.356 nan 8.150 nan 0.000 0.443 394 V N -0.430 119.715 119.914 0.385 0.000 2.358 394 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 394 V C 2.589 178.862 176.094 0.299 0.000 1.047 394 V CA 1.921 64.409 62.300 0.315 0.000 1.035 394 V CB -0.590 31.392 31.823 0.265 0.000 0.658 394 V HN 0.377 nan 8.190 nan 0.000 0.452 395 V N -0.487 119.618 119.914 0.318 0.000 2.332 395 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 395 V C 2.403 178.687 176.094 0.316 0.000 1.055 395 V CA 2.461 64.942 62.300 0.303 0.000 1.038 395 V CB -0.896 31.123 31.823 0.326 0.000 0.651 395 V HN 0.619 nan 8.190 nan 0.000 0.450 396 H N 0.221 119.476 119.070 0.308 0.000 2.352 396 H HA -0.171 4.384 4.556 -0.000 0.000 0.299 396 H C 2.257 177.670 175.328 0.142 0.000 1.097 396 H CA 2.114 58.335 56.048 0.288 0.000 1.311 396 H CB -0.009 29.804 29.762 0.085 0.000 1.377 396 H HN 0.472 nan 8.280 nan 0.000 0.504 397 E N 0.109 120.501 120.200 0.320 0.000 2.152 397 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 397 E C 2.221 178.814 176.600 -0.012 0.000 0.983 397 E CA 0.967 57.480 56.400 0.188 0.000 0.818 397 E CB -0.376 29.451 29.700 0.213 0.000 0.758 397 E HN 0.575 nan 8.360 nan 0.000 0.467 398 I N -0.435 120.180 120.570 0.075 0.000 2.226 398 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 398 I C 2.140 178.316 176.117 0.098 0.000 1.100 398 I CA 0.758 62.148 61.300 0.151 0.000 1.374 398 I CB -0.188 38.014 38.000 0.337 0.000 1.057 398 I HN 0.037 nan 8.210 nan 0.000 0.413 399 V N 0.715 120.502 119.914 -0.211 0.000 2.287 399 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 399 V C 2.619 178.518 176.094 -0.325 0.000 1.053 399 V CA 1.962 63.910 62.300 -0.587 0.000 1.027 399 V CB -0.808 30.392 31.823 -1.038 0.000 0.646 399 V HN 0.413 nan 8.190 nan 0.000 0.447 400 R N -0.014 120.182 120.500 -0.506 0.000 2.081 400 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 400 R C 2.489 178.578 176.300 -0.353 0.000 1.131 400 R CA 1.975 57.598 56.100 -0.796 0.000 0.960 400 R CB -0.251 29.380 30.300 -1.115 0.000 0.856 400 R HN 0.550 nan 8.270 nan 0.000 0.436 401 S N 0.226 115.781 115.700 -0.241 0.000 2.355 401 S HA -0.089 4.381 4.470 -0.001 0.000 0.222 401 S C 1.595 176.188 174.600 -0.011 0.000 1.031 401 S CA 1.139 59.215 58.200 -0.208 0.000 0.993 401 S CB -0.338 62.597 63.200 -0.442 0.000 0.859 401 S HN 0.237 nan 8.310 nan 0.000 0.453 402 F N 2.139 122.200 119.950 0.185 0.000 2.161 402 F HA -0.031 4.496 4.527 -0.001 0.000 0.300 402 F C 2.587 178.454 175.800 0.112 0.000 1.089 402 F CA 0.922 59.036 58.000 0.191 0.000 1.282 402 F CB -1.131 38.011 39.000 0.237 0.000 1.010 402 F HN 0.303 nan 8.300 nan 0.000 0.485 403 G N -1.066 107.846 108.800 0.188 0.000 2.422 403 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 403 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 403 G C 1.749 176.702 174.900 0.088 0.000 1.140 403 G CA 1.345 46.521 45.100 0.127 0.000 0.775 403 G HN 0.420 nan 8.290 nan 0.000 0.545 404 T N -0.108 114.456 114.554 0.018 0.000 2.746 404 T HA -0.002 4.348 4.350 -0.001 0.000 0.267 404 T C 2.428 177.127 174.700 -0.002 0.000 1.039 404 T CA 1.111 63.204 62.100 -0.011 0.000 1.142 404 T CB -0.317 68.508 68.868 -0.073 0.000 0.866 404 T HN 0.181 nan 8.240 nan 0.000 0.444 405 L N 0.663 121.870 121.223 -0.027 0.000 2.056 405 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 405 L C 3.110 180.017 176.870 0.061 0.000 1.078 405 L CA 1.608 56.354 54.840 -0.156 0.000 0.749 405 L CB -0.547 41.252 42.059 -0.432 0.000 0.901 405 L HN 0.272 nan 8.230 nan 0.000 0.433 406 K N 0.759 121.317 120.400 0.264 0.000 2.103 406 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 406 K C 2.035 178.722 176.600 0.145 0.000 1.048 406 K CA 1.492 57.933 56.287 0.257 0.000 0.930 406 K CB 0.060 32.702 32.500 0.236 0.000 0.716 406 K HN 0.238 nan 8.250 nan 0.000 0.444 407 K N 0.345 120.811 120.400 0.110 0.000 2.283 407 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 407 K C 1.295 177.952 176.600 0.095 0.000 1.048 407 K CA 1.098 57.439 56.287 0.090 0.000 0.948 407 K CB 0.124 32.668 32.500 0.074 0.000 0.742 407 K HN 0.295 nan 8.250 nan 0.000 0.458 408 E N -0.520 119.741 120.200 0.102 0.000 2.479 408 E HA 0.037 4.387 4.350 -0.001 0.000 0.193 408 E C 0.670 177.406 176.600 0.226 0.000 1.049 408 E CA 0.263 56.763 56.400 0.166 0.000 0.870 408 E CB 0.622 30.467 29.700 0.242 0.000 0.944 408 E HN 0.461 nan 8.360 nan 0.000 0.492 409 G N 1.441 110.344 108.800 0.172 0.000 2.184 409 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.206 409 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.206 409 G C -0.367 174.656 174.900 0.205 0.000 0.995 409 G CA -0.194 45.010 45.100 0.174 0.000 0.651 409 G HN 0.324 nan 8.290 nan 0.000 0.511 410 W N 1.848 123.122 121.300 -0.043 0.000 2.313 410 W HA 0.797 5.457 4.660 -0.001 0.000 0.328 410 W C 0.301 176.807 176.519 -0.022 0.000 1.197 410 W CA -0.722 56.596 57.345 -0.045 0.000 1.235 410 W CB 0.687 29.997 29.460 -0.250 0.000 1.158 410 W HN 0.133 nan 8.180 nan 0.000 0.578 411 R N 5.009 125.045 120.500 -0.774 0.000 2.771 411 R HA 0.417 4.757 4.340 -0.001 0.000 0.274 411 R C -2.337 172.902 176.300 -1.768 0.000 0.987 411 R CA -1.889 53.584 56.100 -1.045 0.000 0.908 411 R CB 2.235 32.243 30.300 -0.487 0.000 1.213 411 R HN 0.276 nan 8.270 nan 0.000 0.468 412 P HA 0.093 nan 4.420 nan 0.000 0.274 412 P C -0.250 176.701 177.300 -0.582 0.000 1.256 412 P CA -0.297 62.156 63.100 -1.078 0.000 0.795 412 P CB 0.997 32.301 31.700 -0.660 0.000 1.038 413 R N 0.681 120.951 120.500 -0.385 0.000 2.066 413 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 413 R C 0.781 176.956 176.300 -0.209 0.000 1.131 413 R CA 1.183 57.137 56.100 -0.244 0.000 0.955 413 R CB 0.084 30.283 30.300 -0.167 0.000 0.851 413 R HN 0.460 nan 8.270 nan 0.000 0.432 414 R N -0.048 120.324 120.500 -0.212 0.000 2.674 414 R HA 0.241 4.580 4.340 -0.001 0.000 0.266 414 R C -0.507 175.690 176.300 -0.171 0.000 1.016 414 R CA -0.636 55.368 56.100 -0.160 0.000 1.062 414 R CB 1.380 31.596 30.300 -0.140 0.000 1.142 414 R HN -0.021 nan 8.270 nan 0.000 0.517 415 T N 2.090 116.600 114.554 -0.073 0.000 2.901 415 T HA 0.220 4.570 4.350 -0.001 0.000 0.301 415 T C 0.349 174.961 174.700 -0.147 0.000 1.012 415 T CA 0.155 62.222 62.100 -0.056 0.000 1.135 415 T CB 0.154 69.106 68.868 0.140 0.000 0.936 415 T HN 0.249 nan 8.240 nan 0.000 0.539 416 I N 4.040 124.432 120.570 -0.297 0.000 2.354 416 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 416 I C -0.254 175.509 176.117 -0.590 0.000 0.989 416 I CA -0.707 60.275 61.300 -0.530 0.000 1.188 416 I CB 1.228 38.718 38.000 -0.849 0.000 1.342 416 I HN 0.304 nan 8.210 nan 0.000 0.457 417 L N 6.066 126.931 121.223 -0.597 0.000 2.317 417 L HA 0.544 4.884 4.340 -0.001 0.000 0.281 417 L C -1.055 175.386 176.870 -0.715 0.000 1.024 417 L CA -0.516 54.040 54.840 -0.473 0.000 0.810 417 L CB 1.268 43.178 42.059 -0.248 0.000 1.240 417 L HN 0.386 nan 8.230 nan 0.000 0.427 418 F N 1.649 121.431 119.950 -0.281 0.000 2.482 418 F HA 0.713 5.240 4.527 -0.001 0.000 0.331 418 F C 0.302 175.946 175.800 -0.261 0.000 1.115 418 F CA -0.573 57.208 58.000 -0.365 0.000 0.955 418 F CB 1.990 40.560 39.000 -0.717 0.000 1.136 418 F HN 0.420 nan 8.300 nan 0.000 0.452 419 A N 1.587 124.302 122.820 -0.176 0.000 2.371 419 A HA 0.652 4.972 4.320 -0.001 0.000 0.311 419 A C -0.822 176.504 177.584 -0.431 0.000 1.068 419 A CA -0.700 50.980 52.037 -0.594 0.000 0.744 419 A CB 1.579 19.544 19.000 -1.725 0.000 1.239 419 A HN 0.575 nan 8.150 nan 0.000 0.435 420 S N 2.479 117.979 115.700 -0.334 0.000 2.528 420 S HA 0.486 4.956 4.470 -0.001 0.000 0.303 420 S C -0.859 173.646 174.600 -0.159 0.000 1.123 420 S CA -0.430 57.626 58.200 -0.239 0.000 1.138 420 S CB -0.290 62.717 63.200 -0.321 0.000 0.984 420 S HN 0.521 nan 8.310 nan 0.000 0.474 421 W N 2.833 124.208 121.300 0.126 0.000 2.202 421 W HA 0.398 5.058 4.660 -0.001 0.000 0.332 421 W C 0.716 177.320 176.519 0.141 0.000 1.263 421 W CA -0.755 56.672 57.345 0.136 0.000 1.223 421 W CB 0.465 30.034 29.460 0.181 0.000 1.128 421 W HN 0.467 nan 8.180 nan 0.000 0.573 422 D N 0.243 120.895 120.400 0.419 0.000 2.326 422 D HA 0.401 5.041 4.640 -0.001 0.000 0.248 422 D C 0.432 176.862 176.300 0.216 0.000 1.001 422 D CA 0.165 54.333 54.000 0.281 0.000 0.961 422 D CB 1.642 42.598 40.800 0.260 0.000 1.183 422 D HN 0.549 nan 8.370 nan 0.000 0.502 423 A N 1.464 124.386 122.820 0.170 0.000 2.798 423 A HA -0.235 4.084 4.320 -0.001 0.000 0.282 423 A C 1.517 179.172 177.584 0.119 0.000 1.464 423 A CA 1.458 53.590 52.037 0.157 0.000 0.844 423 A CB -1.863 17.186 19.000 0.081 0.000 1.006 423 A HN 0.647 nan 8.150 nan 0.000 0.577 424 E N 0.071 120.280 120.200 0.014 0.000 2.110 424 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 424 E C 1.519 178.015 176.600 -0.174 0.000 0.988 424 E CA 1.498 57.797 56.400 -0.168 0.000 0.804 424 E CB -0.097 29.328 29.700 -0.460 0.000 0.745 424 E HN 0.762 nan 8.360 nan 0.000 0.458 425 E N -0.516 119.540 120.200 -0.241 0.000 2.338 425 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 425 E C 1.196 177.703 176.600 -0.156 0.000 1.007 425 E CA 0.506 56.717 56.400 -0.315 0.000 0.849 425 E CB -0.229 28.861 29.700 -1.016 0.000 0.774 425 E HN 0.323 nan 8.360 nan 0.000 0.506 426 F N -0.345 119.602 119.950 -0.006 0.000 2.641 426 F HA 0.292 4.818 4.527 -0.001 0.000 0.302 426 F C 1.226 177.149 175.800 0.206 0.000 1.098 426 F CA 0.298 58.441 58.000 0.238 0.000 1.318 426 F CB 1.096 40.217 39.000 0.201 0.000 1.035 426 F HN 0.013 nan 8.300 nan 0.000 0.551 427 G N 0.058 108.971 108.800 0.189 0.000 2.165 427 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.144 427 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.144 427 G C 0.376 175.239 174.900 -0.062 0.000 1.049 427 G CA -0.349 44.777 45.100 0.044 0.000 0.741 427 G HN 0.279 nan 8.290 nan 0.000 0.493 428 L N -1.461 119.715 121.223 -0.078 0.000 3.898 428 L HA -0.247 4.093 4.340 -0.001 0.000 0.407 428 L C 1.976 178.731 176.870 -0.191 0.000 1.207 428 L CA 0.748 55.488 54.840 -0.167 0.000 0.931 428 L CB -2.031 39.892 42.059 -0.227 0.000 2.014 428 L HN 0.384 nan 8.230 nan 0.000 0.858 429 L N -0.369 120.793 121.223 -0.102 0.000 2.072 429 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 429 L C 2.574 179.347 176.870 -0.162 0.000 1.079 429 L CA 1.769 56.535 54.840 -0.122 0.000 0.752 429 L CB -0.530 41.510 42.059 -0.032 0.000 0.906 429 L HN 0.545 nan 8.230 nan 0.000 0.436 430 G N 0.378 109.136 108.800 -0.070 0.000 2.421 430 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 430 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 430 G C 1.834 176.630 174.900 -0.175 0.000 1.171 430 G CA 1.064 46.177 45.100 0.021 0.000 0.775 430 G HN 0.484 nan 8.290 nan 0.000 0.543 431 S N 0.171 115.543 115.700 -0.547 0.000 2.368 431 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 431 S C 2.251 176.447 174.600 -0.673 0.000 1.030 431 S CA 2.117 59.582 58.200 -1.226 0.000 0.999 431 S CB -0.883 61.421 63.200 -1.493 0.000 0.844 431 S HN 0.273 nan 8.310 nan 0.000 0.459 432 T N 2.103 116.343 114.554 -0.523 0.000 2.777 432 T HA 0.012 4.362 4.350 -0.001 0.000 0.266 432 T C 1.803 176.238 174.700 -0.443 0.000 1.040 432 T CA 1.319 63.128 62.100 -0.485 0.000 1.141 432 T CB -0.317 68.293 68.868 -0.429 0.000 0.868 432 T HN 0.379 nan 8.240 nan 0.000 0.444 433 E N 0.251 120.172 120.200 -0.464 0.000 2.077 433 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 433 E C 1.789 178.046 176.600 -0.573 0.000 0.989 433 E CA 0.860 56.883 56.400 -0.629 0.000 0.800 433 E CB -0.402 28.714 29.700 -0.973 0.000 0.746 433 E HN 0.675 nan 8.360 nan 0.000 0.452 434 W N 1.629 122.588 121.300 -0.567 0.000 2.358 434 W HA -0.135 4.525 4.660 -0.001 0.000 0.303 434 W C 2.387 178.854 176.519 -0.087 0.000 1.208 434 W CA 2.332 59.602 57.345 -0.125 0.000 1.274 434 W CB -0.228 29.379 29.460 0.245 0.000 1.138 434 W HN 0.063 nan 8.180 nan 0.000 0.515 435 A N 0.221 123.008 122.820 -0.055 0.000 1.933 435 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 435 A C 1.797 179.190 177.584 -0.319 0.000 1.175 435 A CA 1.888 53.762 52.037 -0.271 0.000 0.628 435 A CB -0.826 17.837 19.000 -0.562 0.000 0.814 435 A HN 0.479 nan 8.150 nan 0.000 0.444 436 E N -0.666 119.340 120.200 -0.325 0.000 2.077 436 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 436 E C 2.042 178.512 176.600 -0.217 0.000 0.989 436 E CA 1.293 57.522 56.400 -0.284 0.000 0.800 436 E CB -0.146 29.365 29.700 -0.315 0.000 0.746 436 E HN 0.825 nan 8.360 nan 0.000 0.452 437 E N 0.643 120.712 120.200 -0.218 0.000 2.110 437 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 437 E C 1.108 177.582 176.600 -0.209 0.000 0.988 437 E CA 0.858 57.169 56.400 -0.147 0.000 0.804 437 E CB 0.213 29.871 29.700 -0.070 0.000 0.745 437 E HN 0.116 nan 8.360 nan 0.000 0.458 438 N N 0.021 118.500 118.700 -0.369 0.000 2.238 438 N HA 0.001 4.741 4.740 -0.001 0.000 0.222 438 N C 1.133 176.521 175.510 -0.204 0.000 1.133 438 N CA 0.540 53.368 53.050 -0.369 0.000 0.854 438 N CB 0.955 38.959 38.487 -0.806 0.000 1.041 438 N HN 0.136 nan 8.380 nan 0.000 0.510 439 S N 1.198 116.805 115.700 -0.156 0.000 2.370 439 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 439 S C 1.909 176.502 174.600 -0.012 0.000 1.033 439 S CA 0.779 58.928 58.200 -0.084 0.000 1.011 439 S CB -0.146 62.996 63.200 -0.096 0.000 0.852 439 S HN 0.241 nan 8.310 nan 0.000 0.457 440 R N 1.067 121.562 120.500 -0.009 0.000 2.092 440 R HA 0.192 4.531 4.340 -0.001 0.000 0.231 440 R C 2.395 178.730 176.300 0.059 0.000 1.119 440 R CA 1.397 57.514 56.100 0.027 0.000 0.970 440 R CB -0.642 29.671 30.300 0.023 0.000 0.864 440 R HN 0.427 nan 8.270 nan 0.000 0.440 441 L N 0.209 121.472 121.223 0.067 0.000 2.056 441 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 441 L C 2.245 179.228 176.870 0.187 0.000 1.078 441 L CA 1.216 56.143 54.840 0.144 0.000 0.749 441 L CB -0.503 41.683 42.059 0.213 0.000 0.901 441 L HN 0.182 nan 8.230 nan 0.000 0.433 442 L N -0.120 121.214 121.223 0.186 0.000 2.056 442 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 442 L C 2.886 179.879 176.870 0.204 0.000 1.078 442 L CA 1.376 56.373 54.840 0.262 0.000 0.749 442 L CB -0.597 41.626 42.059 0.273 0.000 0.901 442 L HN 0.437 nan 8.230 nan 0.000 0.433 443 Q N -0.541 119.352 119.800 0.156 0.000 2.230 443 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 443 Q C 1.311 177.457 176.000 0.242 0.000 0.963 443 Q CA 1.003 56.913 55.803 0.178 0.000 0.866 443 Q CB -0.094 28.723 28.738 0.131 0.000 0.931 443 Q HN 0.441 nan 8.270 nan 0.000 0.452 444 E N 0.846 121.156 120.200 0.183 0.000 2.400 444 E HA 0.072 4.422 4.350 -0.001 0.000 0.195 444 E C 1.181 177.821 176.600 0.065 0.000 1.012 444 E CA 0.351 56.889 56.400 0.230 0.000 0.875 444 E CB 0.432 30.223 29.700 0.152 0.000 0.859 444 E HN 0.462 nan 8.360 nan 0.000 0.498 445 R N -0.216 120.255 120.500 -0.048 0.000 2.521 445 R HA 0.201 4.540 4.340 -0.001 0.000 0.289 445 R C 0.851 177.023 176.300 -0.213 0.000 0.936 445 R CA 0.233 56.172 56.100 -0.267 0.000 1.089 445 R CB 1.113 31.051 30.300 -0.603 0.000 1.348 445 R HN -0.091 nan 8.270 nan 0.000 0.536 446 G N 0.777 109.584 108.800 0.010 0.000 2.360 446 G HA2 0.265 4.225 3.960 -0.001 0.000 0.279 446 G HA3 0.265 4.225 3.960 -0.001 0.000 0.279 446 G C 0.823 175.782 174.900 0.099 0.000 1.189 446 G CA -0.393 44.802 45.100 0.159 0.000 0.941 446 G HN -0.086 nan 8.290 nan 0.000 0.445 447 V N 2.542 122.518 119.914 0.104 0.000 2.331 447 V HA 0.396 4.515 4.120 -0.001 0.000 0.242 447 V C 1.517 177.779 176.094 0.281 0.000 1.034 447 V CA 2.100 64.475 62.300 0.126 0.000 1.027 447 V CB -0.501 31.340 31.823 0.029 0.000 0.667 447 V HN 1.013 nan 8.190 nan 0.000 0.457 448 A N -1.685 121.280 122.820 0.242 0.000 2.608 448 A HA 0.677 4.996 4.320 -0.001 0.000 0.292 448 A C -2.097 175.616 177.584 0.214 0.000 1.066 448 A CA -0.378 51.826 52.037 0.278 0.000 0.676 448 A CB 1.168 20.339 19.000 0.284 0.000 1.277 448 A HN 0.200 nan 8.150 nan 0.000 0.413 449 Y N 2.018 122.364 120.300 0.077 0.000 2.361 449 Y HA 0.685 5.235 4.550 -0.001 0.000 0.337 449 Y C -1.206 174.699 175.900 0.008 0.000 0.965 449 Y CA -1.097 56.982 58.100 -0.035 0.000 1.091 449 Y CB 1.239 39.626 38.460 -0.122 0.000 1.182 449 Y HN 0.527 nan 8.280 nan 0.000 0.450 450 I N 5.853 126.078 120.570 -0.574 0.000 2.362 450 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 450 I C -0.253 175.535 176.117 -0.550 0.000 0.994 450 I CA -0.730 60.354 61.300 -0.360 0.000 1.158 450 I CB 0.898 38.791 38.000 -0.178 0.000 1.315 450 I HN 0.715 nan 8.210 nan 0.000 0.451 451 N N 4.266 122.853 118.700 -0.188 0.000 2.467 451 N HA 0.579 5.319 4.740 -0.001 0.000 0.262 451 N C -0.197 175.376 175.510 0.106 0.000 1.234 451 N CA -0.075 53.037 53.050 0.103 0.000 0.952 451 N CB 1.149 39.921 38.487 0.476 0.000 1.158 451 N HN 0.703 nan 8.380 nan 0.000 0.463 452 A N 1.351 124.292 122.820 0.201 0.000 3.415 452 A HA 0.192 4.512 4.320 -0.001 0.000 0.244 452 A C -0.460 177.253 177.584 0.215 0.000 0.988 452 A CA -0.627 51.515 52.037 0.175 0.000 0.991 452 A CB -0.240 18.848 19.000 0.148 0.000 1.240 452 A HN 0.659 nan 8.150 nan 0.000 0.541 453 D N 0.507 121.056 120.400 0.249 0.000 2.376 453 D HA 0.304 4.944 4.640 -0.001 0.000 0.281 453 D C 0.674 177.073 176.300 0.165 0.000 1.215 453 D CA -0.119 54.023 54.000 0.237 0.000 1.062 453 D CB 0.658 41.667 40.800 0.349 0.000 1.124 453 D HN 0.253 nan 8.370 nan 0.000 0.550 454 S N -0.624 115.172 115.700 0.160 0.000 2.810 454 S HA -0.033 4.436 4.470 -0.001 0.000 0.329 454 S C 1.250 175.875 174.600 0.041 0.000 1.231 454 S CA 0.014 58.272 58.200 0.097 0.000 1.042 454 S CB 0.320 63.581 63.200 0.102 0.000 0.756 454 S HN 0.338 nan 8.310 nan 0.000 0.504 455 S N 1.710 117.397 115.700 -0.022 0.000 2.461 455 S HA 0.121 4.591 4.470 -0.001 0.000 0.228 455 S C 0.769 175.282 174.600 -0.145 0.000 1.005 455 S CA 0.321 58.466 58.200 -0.092 0.000 0.942 455 S CB -0.468 62.631 63.200 -0.169 0.000 0.776 455 S HN 0.793 nan 8.310 nan 0.000 0.514 456 I N -0.707 119.746 120.570 -0.195 0.000 2.686 456 I HA 0.516 4.686 4.170 -0.001 0.000 0.295 456 I C -0.216 175.779 176.117 -0.203 0.000 1.114 456 I CA -0.731 60.472 61.300 -0.162 0.000 1.038 456 I CB 2.237 40.104 38.000 -0.221 0.000 1.238 456 I HN 0.016 nan 8.210 nan 0.000 0.420 457 E N 3.379 123.528 120.200 -0.086 0.000 2.789 457 E HA 0.589 4.938 4.350 -0.001 0.000 0.217 457 E C 0.184 176.852 176.600 0.114 0.000 0.970 457 E CA -0.427 55.915 56.400 -0.097 0.000 1.201 457 E CB 1.241 30.987 29.700 0.076 0.000 1.069 457 E HN 1.037 nan 8.360 nan 0.000 0.499 458 G N 1.668 110.554 108.800 0.143 0.000 2.342 458 G HA2 0.191 4.151 3.960 -0.001 0.000 0.297 458 G HA3 0.191 4.151 3.960 -0.001 0.000 0.297 458 G C -1.314 173.576 174.900 -0.016 0.000 1.313 458 G CA -0.315 44.828 45.100 0.071 0.000 0.830 458 G HN 0.079 nan 8.290 nan 0.000 0.506 459 N N -1.384 117.237 118.700 -0.130 0.000 2.377 459 N HA 0.172 4.912 4.740 -0.001 0.000 0.259 459 N C 0.175 175.580 175.510 -0.176 0.000 1.332 459 N CA -0.396 52.421 53.050 -0.387 0.000 0.877 459 N CB 0.257 38.510 38.487 -0.389 0.000 1.299 459 N HN 0.482 nan 8.380 nan 0.000 0.501 460 Y N 0.470 120.706 120.300 -0.107 0.000 2.284 460 Y HA 0.399 4.949 4.550 -0.001 0.000 0.293 460 Y C 0.449 176.307 175.900 -0.069 0.000 1.140 460 Y CA 0.924 58.995 58.100 -0.048 0.000 1.153 460 Y CB 0.434 38.875 38.460 -0.031 0.000 1.114 460 Y HN 0.096 nan 8.280 nan 0.000 0.521 461 T N -0.963 113.349 114.554 -0.404 0.000 2.711 461 T HA 0.366 4.715 4.350 -0.001 0.000 0.302 461 T C -2.034 171.913 174.700 -1.256 0.000 1.373 461 T CA -0.643 60.975 62.100 -0.803 0.000 1.000 461 T CB 0.380 68.916 68.868 -0.553 0.000 1.483 461 T HN 0.057 nan 8.240 nan 0.000 0.499 462 L N 2.407 122.929 121.223 -1.168 0.000 2.439 462 L HA 0.650 4.990 4.340 -0.001 0.000 0.269 462 L C 0.285 176.706 176.870 -0.748 0.000 1.179 462 L CA 0.145 54.307 54.840 -1.130 0.000 0.828 462 L CB 0.595 41.839 42.059 -1.359 0.000 1.106 462 L HN 0.629 nan 8.230 nan 0.000 0.467 463 R N 3.371 123.541 120.500 -0.549 0.000 2.513 463 R HA 0.716 5.056 4.340 -0.001 0.000 0.301 463 R C -2.085 174.027 176.300 -0.314 0.000 0.968 463 R CA -0.618 55.288 56.100 -0.324 0.000 0.872 463 R CB 1.503 31.681 30.300 -0.204 0.000 1.177 463 R HN 0.513 nan 8.270 nan 0.000 0.444 464 V N 3.818 123.608 119.914 -0.207 0.000 2.656 464 V HA 0.423 4.542 4.120 -0.001 0.000 0.307 464 V C -1.138 174.891 176.094 -0.108 0.000 1.051 464 V CA -0.861 61.345 62.300 -0.157 0.000 0.893 464 V CB 2.178 33.938 31.823 -0.104 0.000 0.999 464 V HN 0.793 nan 8.190 nan 0.000 0.426 465 D N 3.200 123.504 120.400 -0.160 0.000 2.629 465 D HA 0.766 5.405 4.640 -0.001 0.000 0.250 465 D C -0.589 175.541 176.300 -0.283 0.000 1.126 465 D CA -0.060 53.813 54.000 -0.212 0.000 0.852 465 D CB 2.019 42.657 40.800 -0.269 0.000 1.335 465 D HN 0.933 nan 8.370 nan 0.000 0.518 466 C N -0.681 118.461 119.300 -0.265 0.000 3.275 466 C HA 0.700 5.160 4.460 -0.001 0.000 0.340 466 C C 0.206 174.967 174.990 -0.382 0.000 1.366 466 C CA -0.914 57.902 59.018 -0.336 0.000 1.227 466 C CB 1.179 28.823 27.740 -0.160 0.000 1.512 466 C HN 0.565 nan 8.230 nan 0.000 0.461 467 T N 1.472 115.738 114.554 -0.479 0.000 2.932 467 T HA 0.317 4.667 4.350 -0.001 0.000 0.312 467 T C -1.281 173.040 174.700 -0.631 0.000 1.071 467 T CA 0.047 61.883 62.100 -0.441 0.000 1.128 467 T CB 0.451 69.197 68.868 -0.202 0.000 0.984 467 T HN 0.681 nan 8.240 nan 0.000 0.549 468 P HA -0.042 nan 4.420 nan 0.000 0.218 468 P C 1.564 178.296 177.300 -0.945 0.000 1.146 468 P CA 0.978 63.086 63.100 -1.653 0.000 0.813 468 P CB -0.034 30.829 31.700 -1.394 0.000 0.778 469 L N -2.082 118.808 121.223 -0.555 0.000 2.261 469 L HA -0.128 4.212 4.340 -0.001 0.000 0.216 469 L C 2.083 178.901 176.870 -0.088 0.000 1.114 469 L CA 1.298 55.982 54.840 -0.261 0.000 0.777 469 L CB -0.636 41.149 42.059 -0.458 0.000 0.910 469 L HN 0.089 nan 8.230 nan 0.000 0.440 470 M N -2.514 117.011 119.600 -0.125 0.000 2.371 470 M HA 0.016 4.496 4.480 -0.001 0.000 0.246 470 M C 1.480 177.838 176.300 0.098 0.000 1.103 470 M CA 0.083 55.428 55.300 0.077 0.000 1.010 470 M CB 0.187 32.834 32.600 0.079 0.000 1.457 470 M HN 0.089 nan 8.290 nan 0.000 0.486 471 Y N 0.505 120.728 120.300 -0.128 0.000 2.128 471 Y HA -0.195 4.354 4.550 -0.001 0.000 0.284 471 Y C 2.923 178.575 175.900 -0.414 0.000 1.154 471 Y CA 1.350 59.272 58.100 -0.298 0.000 1.149 471 Y CB -1.288 36.984 38.460 -0.314 0.000 0.976 471 Y HN 0.257 nan 8.280 nan 0.000 0.505 472 S N -0.160 115.532 115.700 -0.014 0.000 2.383 472 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 472 S C 2.156 176.798 174.600 0.070 0.000 1.026 472 S CA 0.971 59.182 58.200 0.019 0.000 0.981 472 S CB -0.590 62.664 63.200 0.089 0.000 0.818 472 S HN 0.329 nan 8.310 nan 0.000 0.472 473 L N 1.790 123.071 121.223 0.097 0.000 2.012 473 L HA -0.007 4.333 4.340 -0.001 0.000 0.210 473 L C 2.270 179.218 176.870 0.130 0.000 1.073 473 L CA 1.885 56.795 54.840 0.118 0.000 0.748 473 L CB -0.983 41.159 42.059 0.139 0.000 0.891 473 L HN 0.223 nan 8.230 nan 0.000 0.431 474 V N -0.276 119.711 119.914 0.123 0.000 2.358 474 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 474 V C 2.417 178.719 176.094 0.346 0.000 1.047 474 V CA 2.162 64.579 62.300 0.195 0.000 1.035 474 V CB -0.979 30.965 31.823 0.201 0.000 0.658 474 V HN 0.626 nan 8.190 nan 0.000 0.452 475 H N 0.057 119.288 119.070 0.268 0.000 2.319 475 H HA -0.157 4.398 4.556 -0.001 0.000 0.299 475 H C 2.333 177.735 175.328 0.122 0.000 1.092 475 H CA 1.552 57.762 56.048 0.270 0.000 1.302 475 H CB 0.019 29.869 29.762 0.146 0.000 1.373 475 H HN 0.381 nan 8.280 nan 0.000 0.497 476 N N 0.559 119.380 118.700 0.202 0.000 2.188 476 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 476 N C 1.889 177.461 175.510 0.103 0.000 1.018 476 N CA 0.517 53.623 53.050 0.094 0.000 0.858 476 N CB -0.247 38.288 38.487 0.081 0.000 0.989 476 N HN 0.217 nan 8.380 nan 0.000 0.426 477 L N 0.912 122.220 121.223 0.141 0.000 2.072 477 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 477 L C 2.155 179.107 176.870 0.136 0.000 1.079 477 L CA 1.769 56.682 54.840 0.121 0.000 0.752 477 L CB -1.355 40.777 42.059 0.122 0.000 0.906 477 L HN 0.300 nan 8.230 nan 0.000 0.436 478 T N -3.614 111.069 114.554 0.215 0.000 2.962 478 T HA -0.177 4.173 4.350 -0.001 0.000 0.270 478 T C 1.831 176.680 174.700 0.248 0.000 1.088 478 T CA 1.283 63.536 62.100 0.255 0.000 1.127 478 T CB -0.498 68.622 68.868 0.419 0.000 0.883 478 T HN 0.365 nan 8.240 nan 0.000 0.493 479 K N 0.924 121.429 120.400 0.176 0.000 2.362 479 K HA 0.025 4.345 4.320 -0.001 0.000 0.200 479 K C 2.079 178.713 176.600 0.058 0.000 1.046 479 K CA 1.074 57.403 56.287 0.071 0.000 0.952 479 K CB 0.029 32.467 32.500 -0.103 0.000 0.753 479 K HN 0.561 nan 8.250 nan 0.000 0.466 480 E N 0.098 120.334 120.200 0.059 0.000 2.472 480 E HA 0.102 4.451 4.350 -0.001 0.000 0.196 480 E C -0.099 176.522 176.600 0.034 0.000 1.033 480 E CA -0.053 56.368 56.400 0.035 0.000 0.886 480 E CB 0.427 30.141 29.700 0.024 0.000 0.944 480 E HN 0.158 nan 8.360 nan 0.000 0.492 481 L N 1.393 122.649 121.223 0.056 0.000 2.344 481 L HA 0.337 4.677 4.340 -0.001 0.000 0.272 481 L C 0.259 177.159 176.870 0.050 0.000 1.035 481 L CA -0.764 54.101 54.840 0.041 0.000 0.807 481 L CB 1.311 43.399 42.059 0.049 0.000 1.237 481 L HN -0.193 nan 8.230 nan 0.000 0.442 482 K N 1.154 121.570 120.400 0.026 0.000 2.298 482 K HA 0.169 4.489 4.320 -0.001 0.000 0.280 482 K C -0.079 176.548 176.600 0.044 0.000 1.032 482 K CA -0.191 56.116 56.287 0.033 0.000 0.958 482 K CB 1.383 33.886 32.500 0.005 0.000 0.978 482 K HN 0.493 nan 8.250 nan 0.000 0.472 483 S N 2.987 118.729 115.700 0.070 0.000 2.548 483 S HA 0.158 4.627 4.470 -0.001 0.000 0.277 483 S C -1.451 173.184 174.600 0.058 0.000 1.315 483 S CA -1.370 56.875 58.200 0.074 0.000 1.050 483 S CB 0.570 63.820 63.200 0.084 0.000 0.918 483 S HN 0.457 nan 8.310 nan 0.000 0.497 484 P HA 0.237 nan 4.420 nan 0.000 0.255 484 P C -0.707 176.615 177.300 0.036 0.000 1.248 484 P CA -0.105 62.964 63.100 -0.053 0.000 0.807 484 P CB 0.008 31.574 31.700 -0.224 0.000 1.150 485 D N 1.565 122.062 120.400 0.162 0.000 2.345 485 D HA 0.080 4.720 4.640 -0.001 0.000 0.247 485 D C 0.691 177.152 176.300 0.268 0.000 1.108 485 D CA 0.073 54.224 54.000 0.252 0.000 0.894 485 D CB 0.728 41.643 40.800 0.191 0.000 1.203 485 D HN 0.117 nan 8.370 nan 0.000 0.430 486 E N 0.745 121.086 120.200 0.235 0.000 2.414 486 E HA 0.299 4.649 4.350 -0.001 0.000 0.263 486 E C 1.249 177.970 176.600 0.203 0.000 1.000 486 E CA 0.116 56.621 56.400 0.176 0.000 0.914 486 E CB 0.472 30.254 29.700 0.137 0.000 0.948 486 E HN 0.728 nan 8.360 nan 0.000 0.444 487 G N 2.336 111.182 108.800 0.076 0.000 2.217 487 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.246 487 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.246 487 G C 0.292 174.993 174.900 -0.333 0.000 0.990 487 G CA 0.007 45.040 45.100 -0.112 0.000 0.627 487 G HN 0.440 nan 8.290 nan 0.000 0.522 488 F N 1.660 121.628 119.950 0.030 0.000 2.850 488 F HA 0.466 4.992 4.527 -0.001 0.000 0.329 488 F C 0.584 176.399 175.800 0.025 0.000 1.182 488 F CA -0.681 57.336 58.000 0.030 0.000 1.270 488 F CB 0.735 39.759 39.000 0.039 0.000 0.979 488 F HN -0.020 nan 8.300 nan 0.000 0.506 489 E N 0.166 120.435 120.200 0.115 0.000 2.384 489 E HA 0.387 4.737 4.350 -0.001 0.000 0.266 489 E C 1.283 177.921 176.600 0.062 0.000 1.012 489 E CA 1.033 57.477 56.400 0.074 0.000 0.901 489 E CB 0.452 30.171 29.700 0.032 0.000 0.967 489 E HN 0.435 nan 8.360 nan 0.000 0.435 490 G N 1.916 110.750 108.800 0.057 0.000 2.184 490 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.264 490 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.264 490 G C 0.123 175.066 174.900 0.072 0.000 0.975 490 G CA 0.358 45.486 45.100 0.048 0.000 0.642 490 G HN 0.298 nan 8.290 nan 0.000 0.536 491 K N 0.859 121.331 120.400 0.121 0.000 2.139 491 K HA 0.675 4.995 4.320 -0.001 0.000 0.243 491 K C 0.854 177.538 176.600 0.142 0.000 0.983 491 K CA 0.053 56.432 56.287 0.154 0.000 0.890 491 K CB 1.338 33.996 32.500 0.264 0.000 1.090 491 K HN 0.551 nan 8.250 nan 0.000 0.445 492 S N 0.152 115.936 115.700 0.140 0.000 2.603 492 S HA 0.075 4.545 4.470 -0.001 0.000 0.268 492 S C 1.217 175.900 174.600 0.139 0.000 1.317 492 S CA -0.587 57.694 58.200 0.134 0.000 1.012 492 S CB 0.543 63.834 63.200 0.152 0.000 0.926 492 S HN 0.534 nan 8.310 nan 0.000 0.539 493 L N 1.515 122.819 121.223 0.135 0.000 2.083 493 L HA -0.010 4.330 4.340 -0.001 0.000 0.209 493 L C 2.105 179.097 176.870 0.204 0.000 1.083 493 L CA 1.799 56.715 54.840 0.127 0.000 0.752 493 L CB -1.386 40.742 42.059 0.115 0.000 0.899 493 L HN 0.905 nan 8.230 nan 0.000 0.433 494 Y N 0.553 120.946 120.300 0.155 0.000 2.151 494 Y HA -0.332 4.218 4.550 -0.001 0.000 0.284 494 Y C 2.649 178.581 175.900 0.054 0.000 1.166 494 Y CA 2.340 60.545 58.100 0.175 0.000 1.163 494 Y CB -0.119 38.401 38.460 0.100 0.000 0.974 494 Y HN 0.505 nan 8.280 nan 0.000 0.511 495 E N -0.381 119.936 120.200 0.195 0.000 2.072 495 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 495 E C 2.247 178.795 176.600 -0.086 0.000 0.985 495 E CA 1.721 58.182 56.400 0.103 0.000 0.801 495 E CB -0.240 29.582 29.700 0.203 0.000 0.750 495 E HN 0.591 nan 8.360 nan 0.000 0.452 496 S N -0.183 115.368 115.700 -0.249 0.000 2.371 496 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 496 S C 1.836 176.162 174.600 -0.457 0.000 1.029 496 S CA 0.725 58.423 58.200 -0.835 0.000 0.978 496 S CB -0.842 61.683 63.200 -1.125 0.000 0.833 496 S HN 0.579 nan 8.310 nan 0.000 0.466 497 W N 3.113 124.140 121.300 -0.455 0.000 2.335 497 W HA -0.060 4.600 4.660 -0.000 0.000 0.311 497 W C 2.176 178.452 176.519 -0.406 0.000 1.213 497 W CA 1.889 58.982 57.345 -0.421 0.000 1.274 497 W CB -1.229 28.020 29.460 -0.352 0.000 1.148 497 W HN 0.306 nan 8.180 nan 0.000 0.498 498 T N 0.694 114.916 114.554 -0.553 0.000 2.788 498 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 498 T C 1.684 176.178 174.700 -0.343 0.000 1.044 498 T CA 2.046 63.749 62.100 -0.662 0.000 1.139 498 T CB -0.311 68.091 68.868 -0.776 0.000 0.867 498 T HN -0.033 nan 8.240 nan 0.000 0.454 499 K N 1.504 121.775 120.400 -0.215 0.000 2.026 499 K HA 0.011 4.331 4.320 -0.001 0.000 0.208 499 K C 2.035 178.596 176.600 -0.065 0.000 1.048 499 K CA 1.508 57.751 56.287 -0.073 0.000 0.929 499 K CB -0.105 32.444 32.500 0.082 0.000 0.713 499 K HN 0.195 nan 8.250 nan 0.000 0.439 500 K N -0.932 119.385 120.400 -0.137 0.000 2.305 500 K HA 0.077 4.397 4.320 -0.001 0.000 0.199 500 K C 0.324 176.932 176.600 0.012 0.000 1.047 500 K CA 0.727 56.970 56.287 -0.075 0.000 0.976 500 K CB 0.302 32.553 32.500 -0.416 0.000 0.765 500 K HN -0.040 nan 8.250 nan 0.000 0.474 501 S N 1.576 117.216 115.700 -0.099 0.000 2.235 501 S HA 0.226 4.696 4.470 -0.001 0.000 0.152 501 S C -2.778 171.669 174.600 -0.254 0.000 1.649 501 S CA -1.602 56.532 58.200 -0.111 0.000 1.277 501 S CB 0.470 63.653 63.200 -0.028 0.000 1.299 501 S HN -0.067 nan 8.310 nan 0.000 0.388 502 P HA 0.085 nan 4.420 nan 0.000 0.268 502 P C 0.049 177.226 177.300 -0.204 0.000 1.205 502 P CA 0.084 63.051 63.100 -0.221 0.000 0.771 502 P CB 0.745 32.368 31.700 -0.129 0.000 0.858 503 S N 3.754 119.321 115.700 -0.222 0.000 2.546 503 S HA 0.061 4.531 4.470 -0.001 0.000 0.290 503 S C -0.931 173.623 174.600 -0.077 0.000 1.290 503 S CA -0.837 57.279 58.200 -0.140 0.000 1.069 503 S CB -0.383 62.766 63.200 -0.085 0.000 0.846 503 S HN 0.341 nan 8.310 nan 0.000 0.495 504 P HA -0.025 nan 4.420 nan 0.000 0.221 504 P C 0.527 177.794 177.300 -0.055 0.000 1.150 504 P CA 1.086 64.158 63.100 -0.047 0.000 0.800 504 P CB 0.126 31.806 31.700 -0.034 0.000 0.787 505 E N -1.732 118.448 120.200 -0.033 0.000 2.216 505 E HA 0.148 4.497 4.350 -0.001 0.000 0.192 505 E C 0.124 176.511 176.600 -0.355 0.000 0.973 505 E CA 0.520 56.830 56.400 -0.150 0.000 0.851 505 E CB -0.004 29.679 29.700 -0.028 0.000 0.804 505 E HN 0.214 nan 8.360 nan 0.000 0.477 506 F N -0.097 119.813 119.950 -0.066 0.000 2.578 506 F HA 0.363 4.889 4.527 -0.001 0.000 0.311 506 F C -0.203 175.548 175.800 -0.081 0.000 1.094 506 F CA -1.055 56.909 58.000 -0.061 0.000 0.923 506 F CB 2.170 41.135 39.000 -0.059 0.000 1.230 506 F HN -0.344 nan 8.300 nan 0.000 0.450 507 S N 1.167 116.949 115.700 0.136 0.000 2.528 507 S HA 0.430 4.900 4.470 -0.001 0.000 0.277 507 S C 0.795 175.419 174.600 0.040 0.000 1.297 507 S CA 0.425 58.655 58.200 0.051 0.000 1.052 507 S CB 0.810 64.031 63.200 0.034 0.000 0.917 507 S HN 1.158 nan 8.310 nan 0.000 0.492 508 G N 2.530 111.318 108.800 -0.019 0.000 2.148 508 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.254 508 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.254 508 G C -0.063 174.790 174.900 -0.078 0.000 0.981 508 G CA 0.087 45.169 45.100 -0.029 0.000 0.670 508 G HN 0.478 nan 8.290 nan 0.000 0.528 509 M N 0.576 120.081 119.600 -0.159 0.000 2.508 509 M HA 0.520 4.999 4.480 -0.001 0.000 0.327 509 M C -2.426 173.557 176.300 -0.529 0.000 1.160 509 M CA -2.895 52.200 55.300 -0.340 0.000 0.980 509 M CB 1.440 33.898 32.600 -0.236 0.000 1.693 509 M HN -0.003 nan 8.290 nan 0.000 0.452 510 P HA 0.365 nan 4.420 nan 0.000 0.281 510 P C -0.846 176.026 177.300 -0.714 0.000 1.264 510 P CA -0.700 61.737 63.100 -1.104 0.000 0.824 510 P CB 1.142 31.441 31.700 -2.334 0.000 1.092 511 R N 1.841 122.023 120.500 -0.531 0.000 2.442 511 R HA 0.392 4.731 4.340 -0.001 0.000 0.291 511 R C -0.635 175.578 176.300 -0.146 0.000 1.069 511 R CA -0.105 55.832 56.100 -0.271 0.000 1.022 511 R CB -0.322 29.862 30.300 -0.194 0.000 0.976 511 R HN 0.468 nan 8.270 nan 0.000 0.443 512 I N 3.054 123.520 120.570 -0.172 0.000 2.466 512 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 512 I C -0.313 175.733 176.117 -0.118 0.000 1.026 512 I CA -0.619 60.618 61.300 -0.105 0.000 1.078 512 I CB 2.337 40.184 38.000 -0.255 0.000 1.249 512 I HN 0.628 nan 8.210 nan 0.000 0.429 513 S N 4.651 120.290 115.700 -0.102 0.000 2.693 513 S HA 0.438 4.908 4.470 -0.001 0.000 0.276 513 S C -0.103 174.428 174.600 -0.114 0.000 1.192 513 S CA -0.892 57.243 58.200 -0.108 0.000 0.994 513 S CB 1.236 64.340 63.200 -0.160 0.000 1.012 513 S HN 0.414 nan 8.310 nan 0.000 0.550 514 K N 0.828 121.159 120.400 -0.115 0.000 2.258 514 K HA 0.249 4.569 4.320 -0.001 0.000 0.264 514 K C -0.525 175.870 176.600 -0.341 0.000 1.007 514 K CA -0.156 55.979 56.287 -0.254 0.000 0.941 514 K CB 0.239 32.644 32.500 -0.158 0.000 0.966 514 K HN 0.412 nan 8.250 nan 0.000 0.480 515 L N 1.685 122.578 121.223 -0.549 0.000 2.380 515 L HA 0.102 4.442 4.340 -0.001 0.000 0.273 515 L C 1.134 177.891 176.870 -0.188 0.000 1.138 515 L CA -0.051 54.496 54.840 -0.489 0.000 0.832 515 L CB 0.895 42.450 42.059 -0.841 0.000 1.124 515 L HN 0.861 nan 8.230 nan 0.000 0.454 516 G N 1.232 110.046 108.800 0.025 0.000 3.434 516 G HA2 0.424 4.384 3.960 -0.001 0.000 0.192 516 G HA3 0.424 4.384 3.960 -0.001 0.000 0.192 516 G C -0.219 174.823 174.900 0.236 0.000 1.704 516 G CA 0.196 45.357 45.100 0.102 0.000 0.936 516 G HN 0.555 nan 8.290 nan 0.000 0.623 517 S N -3.373 112.404 115.700 0.128 0.000 3.144 517 S HA 0.523 4.993 4.470 -0.001 0.000 0.325 517 S C 0.588 175.174 174.600 -0.023 0.000 1.161 517 S CA 0.844 59.016 58.200 -0.047 0.000 0.920 517 S CB 0.700 63.801 63.200 -0.165 0.000 1.340 517 S HN 2.235 nan 8.310 nan 0.000 0.681 518 G N 1.349 110.039 108.800 -0.184 0.000 2.160 518 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.244 518 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.244 518 G C -0.237 174.651 174.900 -0.020 0.000 1.022 518 G CA 0.410 45.471 45.100 -0.064 0.000 0.741 518 G HN 0.715 nan 8.290 nan 0.000 0.508 519 N N -1.284 117.241 118.700 -0.292 0.000 3.020 519 N HA 0.232 4.972 4.740 -0.001 0.000 0.248 519 N C -0.166 175.084 175.510 -0.433 0.000 1.480 519 N CA -0.447 52.475 53.050 -0.213 0.000 0.874 519 N CB 0.902 39.459 38.487 0.117 0.000 1.433 519 N HN -0.138 nan 8.380 nan 0.000 0.530 520 D N 0.293 120.650 120.400 -0.073 0.000 2.371 520 D HA -0.035 4.605 4.640 -0.001 0.000 0.221 520 D C 1.546 177.814 176.300 -0.054 0.000 0.986 520 D CA 0.692 54.643 54.000 -0.082 0.000 0.899 520 D CB -0.059 40.819 40.800 0.130 0.000 0.902 520 D HN 0.485 nan 8.370 nan 0.000 0.530 521 F N 0.716 120.785 119.950 0.199 0.000 2.604 521 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 521 F C 1.907 177.783 175.800 0.126 0.000 1.131 521 F CA 0.144 58.214 58.000 0.116 0.000 1.457 521 F CB -0.607 38.557 39.000 0.272 0.000 1.095 521 F HN -0.153 nan 8.300 nan 0.000 0.574 522 E N 1.141 121.069 120.200 -0.454 0.000 2.058 522 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 522 E C 2.322 178.906 176.600 -0.027 0.000 0.997 522 E CA 1.692 57.975 56.400 -0.195 0.000 0.801 522 E CB -0.333 29.190 29.700 -0.294 0.000 0.746 522 E HN 0.361 nan 8.360 nan 0.000 0.450 523 V N 0.067 119.841 119.914 -0.233 0.000 2.343 523 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 523 V C 1.884 177.815 176.094 -0.273 0.000 1.051 523 V CA 1.842 63.936 62.300 -0.343 0.000 1.036 523 V CB -0.500 30.951 31.823 -0.621 0.000 0.654 523 V HN 0.311 nan 8.190 nan 0.000 0.451 524 F N -0.828 119.098 119.950 -0.041 0.000 2.134 524 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 524 F C 2.019 177.960 175.800 0.235 0.000 1.097 524 F CA 2.273 60.309 58.000 0.061 0.000 1.264 524 F CB -0.739 38.218 39.000 -0.071 0.000 1.001 524 F HN 0.284 nan 8.300 nan 0.000 0.479 525 F N 0.607 120.736 119.950 0.298 0.000 2.164 525 F HA -0.010 4.516 4.527 -0.001 0.000 0.287 525 F C 2.309 178.264 175.800 0.258 0.000 1.086 525 F CA 1.274 59.444 58.000 0.283 0.000 1.249 525 F CB -0.695 38.472 39.000 0.278 0.000 1.059 525 F HN -0.195 nan 8.300 nan 0.000 0.490 526 Q N -0.276 119.652 119.800 0.214 0.000 2.269 526 Q HA 0.005 4.345 4.340 -0.001 0.000 0.201 526 Q C 2.274 178.362 176.000 0.146 0.000 0.946 526 Q CA 1.005 56.867 55.803 0.097 0.000 0.877 526 Q CB -0.070 28.750 28.738 0.137 0.000 0.963 526 Q HN 0.290 nan 8.270 nan 0.000 0.472 527 R N -0.375 120.200 120.500 0.125 0.000 2.087 527 R HA 0.116 4.456 4.340 -0.001 0.000 0.216 527 R C 1.466 177.802 176.300 0.060 0.000 1.114 527 R CA 0.674 56.829 56.100 0.092 0.000 1.002 527 R CB 0.193 30.510 30.300 0.029 0.000 0.903 527 R HN 0.232 nan 8.270 nan 0.000 0.445 528 L N -0.628 120.632 121.223 0.062 0.000 2.513 528 L HA 0.303 4.643 4.340 -0.001 0.000 0.222 528 L C 0.789 177.734 176.870 0.125 0.000 1.096 528 L CA 0.442 55.331 54.840 0.082 0.000 0.857 528 L CB 0.566 42.679 42.059 0.089 0.000 1.026 528 L HN 0.525 nan 8.230 nan 0.000 0.469 529 G N 1.877 110.759 108.800 0.137 0.000 2.256 529 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.272 529 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.272 529 G C -0.093 174.949 174.900 0.238 0.000 1.076 529 G CA -0.116 45.068 45.100 0.140 0.000 0.882 529 G HN 0.277 nan 8.290 nan 0.000 0.497 530 I N 0.977 121.753 120.570 0.343 0.000 2.336 530 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 530 I C 1.135 177.539 176.117 0.479 0.000 0.991 530 I CA -0.559 60.969 61.300 0.381 0.000 1.227 530 I CB 1.649 39.905 38.000 0.426 0.000 1.366 530 I HN 0.388 nan 8.210 nan 0.000 0.466 531 A N 5.135 128.163 122.820 0.347 0.000 2.567 531 A HA 0.324 4.644 4.320 -0.001 0.000 0.240 531 A C 0.105 177.838 177.584 0.249 0.000 1.053 531 A CA 0.531 52.722 52.037 0.256 0.000 0.755 531 A CB -0.087 18.846 19.000 -0.111 0.000 0.978 531 A HN 0.693 nan 8.150 nan 0.000 0.507 532 S N 0.258 115.999 115.700 0.068 0.000 2.595 532 S HA 0.901 5.371 4.470 -0.001 0.000 0.281 532 S C 0.091 174.543 174.600 -0.245 0.000 1.117 532 S CA -0.030 58.170 58.200 -0.001 0.000 0.873 532 S CB 2.267 65.494 63.200 0.046 0.000 1.108 532 S HN 1.607 nan 8.310 nan 0.000 0.477 533 G N 0.826 109.530 108.800 -0.161 0.000 2.660 533 G HA2 0.759 4.719 3.960 -0.001 0.000 0.290 533 G HA3 0.759 4.719 3.960 -0.001 0.000 0.290 533 G C -1.853 172.941 174.900 -0.177 0.000 1.432 533 G CA -0.933 44.030 45.100 -0.228 0.000 0.807 533 G HN 0.793 nan 8.290 nan 0.000 0.485 534 R N -1.059 119.329 120.500 -0.186 0.000 2.710 534 R HA 0.864 5.204 4.340 -0.001 0.000 0.270 534 R C -1.315 174.921 176.300 -0.105 0.000 1.021 534 R CA -0.879 55.159 56.100 -0.104 0.000 0.889 534 R CB 1.727 31.976 30.300 -0.085 0.000 1.243 534 R HN 1.560 nan 8.270 nan 0.000 0.464 535 A N 1.558 124.336 122.820 -0.069 0.000 2.574 535 A HA 0.817 5.137 4.320 -0.001 0.000 0.297 535 A C -1.187 176.356 177.584 -0.069 0.000 1.062 535 A CA -0.913 51.055 52.037 -0.115 0.000 0.686 535 A CB 1.803 20.716 19.000 -0.144 0.000 1.285 535 A HN 1.017 nan 8.150 nan 0.000 0.403 536 R N -0.094 120.344 120.500 -0.103 0.000 2.747 536 R HA 0.614 4.953 4.340 -0.001 0.000 0.272 536 R C -1.894 174.364 176.300 -0.069 0.000 1.032 536 R CA -0.825 55.254 56.100 -0.035 0.000 0.896 536 R CB 0.590 30.887 30.300 -0.004 0.000 1.253 536 R HN 0.504 nan 8.270 nan 0.000 0.461 537 Y N 0.100 120.321 120.300 -0.132 0.000 2.299 537 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 537 Y C 0.380 176.230 175.900 -0.085 0.000 1.164 537 Y CA 0.746 58.758 58.100 -0.147 0.000 1.234 537 Y CB 2.123 40.471 38.460 -0.188 0.000 1.219 537 Y HN 0.746 nan 8.280 nan 0.000 0.497 538 T N 2.949 117.449 114.554 -0.090 0.000 2.778 538 T HA 0.429 4.779 4.350 -0.001 0.000 0.293 538 T C -0.951 173.838 174.700 0.148 0.000 1.144 538 T CA -1.010 61.148 62.100 0.096 0.000 1.010 538 T CB 0.941 69.946 68.868 0.229 0.000 1.325 538 T HN 0.645 nan 8.240 nan 0.000 0.515 539 K N 1.292 121.810 120.400 0.197 0.000 2.179 539 K HA 0.437 4.757 4.320 -0.001 0.000 0.238 539 K C -0.116 176.598 176.600 0.191 0.000 1.033 539 K CA -0.800 55.544 56.287 0.095 0.000 0.926 539 K CB 0.233 32.671 32.500 -0.102 0.000 1.151 539 K HN 0.399 nan 8.250 nan 0.000 0.492 540 N N 0.648 119.245 118.700 -0.171 0.000 2.415 540 N HA 0.042 4.781 4.740 -0.001 0.000 0.246 540 N C -0.471 174.975 175.510 -0.108 0.000 1.078 540 N CA -0.484 52.338 53.050 -0.379 0.000 0.942 540 N CB 0.014 37.890 38.487 -1.019 0.000 1.140 540 N HN 0.616 nan 8.380 nan 0.000 0.501 541 W N 2.225 123.386 121.300 -0.232 0.000 2.525 541 W HA 0.058 4.718 4.660 -0.000 0.000 0.259 541 W C 1.617 178.014 176.519 -0.204 0.000 1.253 541 W CA 0.025 57.237 57.345 -0.223 0.000 1.262 541 W CB 0.010 29.376 29.460 -0.157 0.000 1.122 541 W HN 0.621 nan 8.180 nan 0.000 0.607 542 E N -0.550 119.659 120.200 0.015 0.000 2.008 542 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 542 E C 1.984 178.536 176.600 -0.079 0.000 0.986 542 E CA 1.908 58.290 56.400 -0.029 0.000 0.807 542 E CB -0.851 28.832 29.700 -0.028 0.000 0.766 542 E HN 0.175 nan 8.360 nan 0.000 0.450 543 T N -0.409 114.075 114.554 -0.117 0.000 3.215 543 T HA -0.032 4.318 4.350 -0.001 0.000 0.254 543 T C 0.155 174.796 174.700 -0.099 0.000 1.149 543 T CA 0.095 62.139 62.100 -0.094 0.000 1.042 543 T CB -0.805 68.008 68.868 -0.091 0.000 0.966 543 T HN 0.180 nan 8.240 nan 0.000 0.534 544 N N -0.384 118.198 118.700 -0.197 0.000 2.296 544 N HA 0.339 5.078 4.740 -0.001 0.000 0.294 544 N C 0.227 175.521 175.510 -0.360 0.000 1.033 544 N CA -1.104 51.754 53.050 -0.320 0.000 0.839 544 N CB 1.982 40.023 38.487 -0.744 0.000 1.395 544 N HN -0.053 nan 8.380 nan 0.000 0.479 545 K N 2.355 122.630 120.400 -0.207 0.000 2.367 545 K HA 0.095 4.415 4.320 -0.001 0.000 0.194 545 K C -0.410 176.084 176.600 -0.176 0.000 1.027 545 K CA -0.173 56.023 56.287 -0.152 0.000 1.075 545 K CB -0.020 32.462 32.500 -0.030 0.000 0.845 545 K HN 0.625 nan 8.250 nan 0.000 0.529 546 F N 0.202 120.043 119.950 -0.181 0.000 2.380 546 F HA 0.378 4.905 4.527 -0.000 0.000 0.325 546 F C -0.144 175.425 175.800 -0.386 0.000 1.136 546 F CA -0.943 56.896 58.000 -0.267 0.000 1.171 546 F CB 0.538 39.428 39.000 -0.183 0.000 1.230 546 F HN -0.336 nan 8.300 nan 0.000 0.554 547 S N 2.037 117.538 115.700 -0.332 0.000 2.411 547 S HA 0.525 4.995 4.470 -0.001 0.000 0.294 547 S C 0.697 175.111 174.600 -0.310 0.000 1.115 547 S CA -0.096 57.841 58.200 -0.439 0.000 1.071 547 S CB 0.312 63.172 63.200 -0.565 0.000 0.967 547 S HN 1.371 nan 8.310 nan 0.000 0.488 548 G N 3.242 111.802 108.800 -0.401 0.000 2.591 548 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.298 548 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.298 548 G C -0.404 174.514 174.900 0.029 0.000 1.195 548 G CA 0.756 45.672 45.100 -0.307 0.000 0.989 548 G HN 1.028 nan 8.290 nan 0.000 0.551 549 Y N -1.204 119.117 120.300 0.035 0.000 2.468 549 Y HA 0.741 5.291 4.550 -0.001 0.000 0.342 549 Y C -1.735 174.347 175.900 0.302 0.000 1.021 549 Y CA -2.121 56.111 58.100 0.221 0.000 1.079 549 Y CB 1.318 39.880 38.460 0.170 0.000 1.226 549 Y HN 0.212 nan 8.280 nan 0.000 0.460 550 P HA -0.113 nan 4.420 nan 0.000 0.216 550 P C 0.890 178.384 177.300 0.325 0.000 1.150 550 P CA 1.543 64.870 63.100 0.379 0.000 0.837 550 P CB 0.278 32.114 31.700 0.226 0.000 0.786 551 L N -3.129 118.320 121.223 0.377 0.000 2.611 551 L HA 0.089 4.428 4.340 -0.001 0.000 0.229 551 L C 0.656 177.669 176.870 0.239 0.000 1.137 551 L CA -0.664 54.367 54.840 0.317 0.000 0.901 551 L CB -0.812 41.458 42.059 0.352 0.000 1.098 551 L HN -0.016 nan 8.230 nan 0.000 0.456 552 Y N 1.829 121.985 120.300 -0.239 0.000 2.916 552 Y HA -0.227 4.323 4.550 -0.000 0.000 0.344 552 Y C 1.204 177.051 175.900 -0.087 0.000 1.282 552 Y CA 0.549 58.376 58.100 -0.455 0.000 1.604 552 Y CB -0.660 37.256 38.460 -0.905 0.000 1.207 552 Y HN 0.244 nan 8.280 nan 0.000 0.561 553 H N 1.688 120.569 119.070 -0.314 0.000 3.080 553 H HA -0.229 4.327 4.556 -0.000 0.000 0.254 553 H C 0.362 175.555 175.328 -0.224 0.000 1.179 553 H CA 0.446 56.281 56.048 -0.355 0.000 1.144 553 H CB -1.116 28.189 29.762 -0.762 0.000 1.261 553 H HN 0.527 nan 8.280 nan 0.000 0.333 554 S N -0.267 115.436 115.700 0.006 0.000 2.651 554 S HA 0.335 4.805 4.470 -0.001 0.000 0.291 554 S C 1.274 175.828 174.600 -0.075 0.000 1.141 554 S CA -0.058 58.117 58.200 -0.042 0.000 1.027 554 S CB 2.126 65.358 63.200 0.053 0.000 1.043 554 S HN 0.191 nan 8.310 nan 0.000 0.530 555 V N 3.742 123.512 119.914 -0.240 0.000 2.828 555 V HA -0.091 4.029 4.120 -0.001 0.000 0.260 555 V C 0.977 176.930 176.094 -0.235 0.000 1.101 555 V CA 1.816 63.972 62.300 -0.241 0.000 1.123 555 V CB -1.005 30.625 31.823 -0.321 0.000 0.704 555 V HN 0.914 nan 8.190 nan 0.000 0.493 556 Y N 0.146 120.455 120.300 0.015 0.000 2.546 556 Y HA 0.212 4.761 4.550 -0.001 0.000 0.287 556 Y C 1.541 177.265 175.900 -0.294 0.000 1.158 556 Y CA 0.044 58.016 58.100 -0.212 0.000 1.307 556 Y CB -0.189 38.133 38.460 -0.231 0.000 1.036 556 Y HN 0.327 nan 8.280 nan 0.000 0.532 557 E N 2.247 122.483 120.200 0.059 0.000 1.814 557 E HA 0.106 4.456 4.350 -0.001 0.000 0.264 557 E C -0.280 176.402 176.600 0.137 0.000 1.179 557 E CA -0.106 56.366 56.400 0.121 0.000 0.972 557 E CB 0.046 29.897 29.700 0.251 0.000 1.077 557 E HN 0.310 nan 8.360 nan 0.000 0.417 558 T N 0.060 114.647 114.554 0.055 0.000 2.927 558 T HA 0.103 4.452 4.350 -0.001 0.000 0.286 558 T C 0.788 175.611 174.700 0.205 0.000 1.040 558 T CA -0.764 61.388 62.100 0.085 0.000 1.010 558 T CB 0.682 69.521 68.868 -0.048 0.000 1.177 558 T HN 0.402 nan 8.240 nan 0.000 0.546 559 Y N 1.148 121.541 120.300 0.155 0.000 2.165 559 Y HA -0.121 4.429 4.550 -0.001 0.000 0.286 559 Y C 2.187 178.238 175.900 0.252 0.000 1.155 559 Y CA 2.100 60.329 58.100 0.214 0.000 1.164 559 Y CB -0.435 38.147 38.460 0.204 0.000 0.978 559 Y HN 0.764 nan 8.280 nan 0.000 0.513 560 E N 0.198 120.573 120.200 0.291 0.000 2.110 560 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 560 E C 1.994 178.723 176.600 0.215 0.000 0.988 560 E CA 1.136 57.667 56.400 0.218 0.000 0.804 560 E CB -0.613 29.328 29.700 0.401 0.000 0.745 560 E HN 0.496 nan 8.360 nan 0.000 0.458 561 L N 0.191 121.617 121.223 0.338 0.000 2.013 561 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 561 L C 2.026 179.111 176.870 0.359 0.000 1.073 561 L CA 1.613 56.738 54.840 0.476 0.000 0.753 561 L CB -0.528 41.690 42.059 0.266 0.000 0.890 561 L HN 0.039 nan 8.230 nan 0.000 0.432 562 V N -0.314 119.668 119.914 0.112 0.000 2.307 562 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 562 V C 2.661 178.686 176.094 -0.117 0.000 1.045 562 V CA 1.968 64.279 62.300 0.019 0.000 1.024 562 V CB -0.785 31.017 31.823 -0.034 0.000 0.651 562 V HN 0.553 nan 8.190 nan 0.000 0.449 563 E N 0.263 120.302 120.200 -0.268 0.000 2.152 563 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 563 E C 2.164 178.646 176.600 -0.196 0.000 0.983 563 E CA 1.100 57.341 56.400 -0.265 0.000 0.818 563 E CB 0.092 29.550 29.700 -0.403 0.000 0.758 563 E HN 0.556 nan 8.360 nan 0.000 0.467 564 K N -1.136 119.114 120.400 -0.249 0.000 2.166 564 K HA 0.012 4.331 4.320 -0.001 0.000 0.201 564 K C 1.653 177.929 176.600 -0.540 0.000 1.052 564 K CA 0.718 56.699 56.287 -0.511 0.000 0.969 564 K CB 0.191 32.144 32.500 -0.912 0.000 0.761 564 K HN 0.081 nan 8.250 nan 0.000 0.459 565 F N -1.967 118.052 119.950 0.115 0.000 2.667 565 F HA 0.168 4.695 4.527 -0.001 0.000 0.288 565 F C 1.578 177.295 175.800 -0.138 0.000 1.086 565 F CA -0.108 57.928 58.000 0.060 0.000 1.297 565 F CB -0.034 39.080 39.000 0.190 0.000 1.059 565 F HN -0.110 nan 8.300 nan 0.000 0.624 566 Y N -0.611 119.713 120.300 0.041 0.000 2.353 566 Y HA 0.150 4.700 4.550 -0.001 0.000 0.294 566 Y C 0.469 176.343 175.900 -0.043 0.000 1.135 566 Y CA 0.747 58.808 58.100 -0.065 0.000 1.176 566 Y CB 0.468 38.863 38.460 -0.110 0.000 1.124 566 Y HN -0.216 nan 8.280 nan 0.000 0.537 567 D N -1.445 118.958 120.400 0.005 0.000 2.978 567 D HA 0.210 4.850 4.640 -0.001 0.000 0.268 567 D C -2.443 173.613 176.300 -0.406 0.000 1.252 567 D CA -1.676 52.251 54.000 -0.122 0.000 0.771 567 D CB 0.596 41.338 40.800 -0.097 0.000 1.361 567 D HN -0.099 nan 8.370 nan 0.000 0.558 568 P HA -0.111 nan 4.420 nan 0.000 0.217 568 P C 1.359 178.647 177.300 -0.020 0.000 1.148 568 P CA 0.999 64.027 63.100 -0.120 0.000 0.828 568 P CB 0.168 31.832 31.700 -0.061 0.000 0.783 569 M N -3.389 116.172 119.600 -0.065 0.000 2.495 569 M HA 0.207 4.686 4.480 -0.001 0.000 0.237 569 M C 0.282 176.645 176.300 0.105 0.000 1.131 569 M CA -0.209 55.098 55.300 0.012 0.000 1.032 569 M CB -1.134 31.415 32.600 -0.084 0.000 1.513 569 M HN -0.105 nan 8.290 nan 0.000 0.488 570 F N 0.718 120.598 119.950 -0.116 0.000 3.084 570 F HA -0.378 4.149 4.527 -0.001 0.000 0.286 570 F C 1.481 177.212 175.800 -0.116 0.000 0.855 570 F CA 1.187 59.124 58.000 -0.104 0.000 1.091 570 F CB -1.750 37.141 39.000 -0.181 0.000 1.177 570 F HN 0.310 nan 8.300 nan 0.000 0.542 571 K N -1.248 119.038 120.400 -0.190 0.000 2.228 571 K HA -0.089 4.231 4.320 -0.001 0.000 0.202 571 K C 1.393 177.748 176.600 -0.409 0.000 1.051 571 K CA 1.575 57.671 56.287 -0.319 0.000 0.960 571 K CB -0.349 31.865 32.500 -0.476 0.000 0.743 571 K HN 0.370 nan 8.250 nan 0.000 0.458 572 Y N 1.426 121.603 120.300 -0.204 0.000 2.263 572 Y HA -0.046 4.504 4.550 -0.001 0.000 0.292 572 Y C 2.170 177.946 175.900 -0.205 0.000 1.130 572 Y CA 1.173 59.013 58.100 -0.432 0.000 1.179 572 Y CB -0.794 37.332 38.460 -0.557 0.000 0.998 572 Y HN 0.164 nan 8.280 nan 0.000 0.532 573 H N -0.917 118.156 119.070 0.006 0.000 2.352 573 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 573 H C 2.095 177.454 175.328 0.051 0.000 1.097 573 H CA 1.812 57.910 56.048 0.085 0.000 1.311 573 H CB -0.478 29.414 29.762 0.216 0.000 1.377 573 H HN 0.211 nan 8.280 nan 0.000 0.504 574 L N 0.025 121.329 121.223 0.135 0.000 2.046 574 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 574 L C 2.070 178.938 176.870 -0.003 0.000 1.077 574 L CA 1.843 56.705 54.840 0.036 0.000 0.747 574 L CB -0.871 41.172 42.059 -0.027 0.000 0.896 574 L HN 0.198 nan 8.230 nan 0.000 0.432 575 T N -1.016 113.520 114.554 -0.030 0.000 2.684 575 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 575 T C 1.955 176.675 174.700 0.034 0.000 1.036 575 T CA 1.780 63.871 62.100 -0.014 0.000 1.148 575 T CB -0.394 68.453 68.868 -0.036 0.000 0.863 575 T HN 0.215 nan 8.240 nan 0.000 0.436 576 V N 1.681 121.628 119.914 0.055 0.000 2.407 576 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 576 V C 2.859 178.997 176.094 0.073 0.000 1.055 576 V CA 1.601 63.941 62.300 0.068 0.000 1.049 576 V CB -1.214 30.647 31.823 0.063 0.000 0.662 576 V HN 0.530 nan 8.190 nan 0.000 0.455 577 A N -0.644 122.225 122.820 0.082 0.000 1.908 577 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 577 A C 2.184 179.813 177.584 0.074 0.000 1.181 577 A CA 2.026 54.116 52.037 0.090 0.000 0.627 577 A CB -0.474 18.565 19.000 0.066 0.000 0.818 577 A HN 0.635 nan 8.150 nan 0.000 0.445 578 Q N -0.601 119.215 119.800 0.027 0.000 2.124 578 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 578 Q C 2.150 178.200 176.000 0.083 0.000 0.977 578 Q CA 1.623 57.442 55.803 0.028 0.000 0.850 578 Q CB -0.341 28.386 28.738 -0.018 0.000 0.901 578 Q HN 0.521 nan 8.270 nan 0.000 0.429 579 V N 0.785 120.736 119.914 0.062 0.000 2.270 579 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 579 V C 2.161 178.305 176.094 0.083 0.000 1.043 579 V CA 1.838 64.168 62.300 0.051 0.000 1.014 579 V CB -0.456 31.359 31.823 -0.012 0.000 0.645 579 V HN 0.273 nan 8.190 nan 0.000 0.447 580 R N 0.255 120.811 120.500 0.093 0.000 2.075 580 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 580 R C 2.454 178.864 176.300 0.183 0.000 1.126 580 R CA 1.491 57.657 56.100 0.110 0.000 0.963 580 R CB -0.838 29.529 30.300 0.112 0.000 0.858 580 R HN 0.578 nan 8.270 nan 0.000 0.435 581 G N -0.104 108.861 108.800 0.274 0.000 2.421 581 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 581 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 581 G C 1.461 176.569 174.900 0.347 0.000 1.143 581 G CA 0.683 46.044 45.100 0.435 0.000 0.784 581 G HN 0.445 nan 8.290 nan 0.000 0.541 582 G N 0.669 109.659 108.800 0.317 0.000 2.408 582 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 582 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 582 G C 1.841 176.862 174.900 0.202 0.000 1.150 582 G CA 0.928 46.166 45.100 0.230 0.000 0.776 582 G HN 0.265 nan 8.290 nan 0.000 0.542 583 M N 0.487 120.183 119.600 0.159 0.000 2.086 583 M HA -0.038 4.441 4.480 -0.001 0.000 0.261 583 M C 2.785 179.156 176.300 0.119 0.000 1.067 583 M CA 0.875 56.249 55.300 0.125 0.000 1.116 583 M CB -1.147 31.505 32.600 0.087 0.000 1.348 583 M HN 0.111 nan 8.290 nan 0.000 0.407 584 V N 0.064 120.054 119.914 0.126 0.000 2.287 584 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 584 V C 2.259 178.413 176.094 0.101 0.000 1.053 584 V CA 1.931 64.279 62.300 0.080 0.000 1.027 584 V CB -0.937 30.952 31.823 0.110 0.000 0.646 584 V HN 0.270 nan 8.190 nan 0.000 0.447 585 F N 0.882 120.874 119.950 0.070 0.000 2.095 585 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 585 F C 2.612 178.447 175.800 0.058 0.000 1.104 585 F CA 2.044 60.086 58.000 0.071 0.000 1.232 585 F CB -0.097 38.826 39.000 -0.129 0.000 0.987 585 F HN 0.128 nan 8.300 nan 0.000 0.475 586 E N 0.466 120.849 120.200 0.305 0.000 2.072 586 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 586 E C 2.384 178.998 176.600 0.024 0.000 0.985 586 E CA 1.377 57.893 56.400 0.193 0.000 0.801 586 E CB -0.662 29.137 29.700 0.164 0.000 0.750 586 E HN 0.468 nan 8.360 nan 0.000 0.452 587 L N 0.456 121.673 121.223 -0.009 0.000 2.083 587 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 587 L C 2.389 179.176 176.870 -0.137 0.000 1.083 587 L CA 1.316 56.098 54.840 -0.097 0.000 0.752 587 L CB -0.356 41.667 42.059 -0.059 0.000 0.899 587 L HN 0.048 nan 8.230 nan 0.000 0.433 588 A N -1.216 121.509 122.820 -0.158 0.000 2.178 588 A HA -0.007 4.313 4.320 -0.001 0.000 0.211 588 A C 1.819 179.262 177.584 -0.235 0.000 1.157 588 A CA 0.775 52.680 52.037 -0.219 0.000 0.780 588 A CB -0.121 18.700 19.000 -0.298 0.000 0.828 588 A HN 0.418 nan 8.150 nan 0.000 0.476 589 N N -0.838 117.734 118.700 -0.213 0.000 2.297 589 N HA 0.073 4.813 4.740 -0.001 0.000 0.208 589 N C -0.203 175.275 175.510 -0.053 0.000 1.176 589 N CA 0.107 53.051 53.050 -0.177 0.000 0.882 589 N CB 0.446 38.745 38.487 -0.314 0.000 1.134 589 N HN 0.175 nan 8.380 nan 0.000 0.489 590 S N 2.052 117.735 115.700 -0.028 0.000 2.549 590 S HA 0.121 4.591 4.470 -0.001 0.000 0.286 590 S C 1.848 176.438 174.600 -0.017 0.000 1.314 590 S CA -0.353 57.850 58.200 0.005 0.000 1.062 590 S CB 0.849 64.049 63.200 -0.001 0.000 0.865 590 S HN 0.068 nan 8.310 nan 0.000 0.498 591 I N 2.425 123.001 120.570 0.010 0.000 2.142 591 I HA -0.054 4.116 4.170 -0.001 0.000 0.240 591 I C 0.953 177.085 176.117 0.025 0.000 1.078 591 I CA 1.152 62.460 61.300 0.014 0.000 1.343 591 I CB -0.916 37.100 38.000 0.028 0.000 1.046 591 I HN 0.295 nan 8.210 nan 0.000 0.405 592 V N 3.146 123.084 119.914 0.041 0.000 2.465 592 V HA 0.206 4.326 4.120 -0.001 0.000 0.279 592 V C 0.524 176.604 176.094 -0.024 0.000 1.045 592 V CA -0.654 61.679 62.300 0.054 0.000 0.938 592 V CB 1.556 33.449 31.823 0.117 0.000 0.986 592 V HN 0.113 nan 8.190 nan 0.000 0.467 593 L N 7.642 128.814 121.223 -0.085 0.000 2.525 593 L HA 0.143 4.483 4.340 -0.001 0.000 0.278 593 L C -1.540 175.177 176.870 -0.256 0.000 1.218 593 L CA -0.886 53.789 54.840 -0.276 0.000 0.878 593 L CB 0.593 42.386 42.059 -0.442 0.000 1.127 593 L HN 0.520 nan 8.230 nan 0.000 0.492 594 P HA 0.148 nan 4.420 nan 0.000 0.218 594 P C -0.953 176.383 177.300 0.060 0.000 1.793 594 P CA -0.035 63.014 63.100 -0.085 0.000 0.941 594 P CB -0.232 31.448 31.700 -0.034 0.000 1.919 595 F N 0.518 120.526 119.950 0.097 0.000 2.469 595 F HA 0.414 4.940 4.527 -0.001 0.000 0.332 595 F C 0.654 176.529 175.800 0.126 0.000 1.103 595 F CA -1.678 56.382 58.000 0.101 0.000 0.979 595 F CB 1.440 40.510 39.000 0.116 0.000 1.137 595 F HN -0.082 nan 8.300 nan 0.000 0.463 596 D N 1.819 122.399 120.400 0.300 0.000 2.461 596 D HA 0.192 4.832 4.640 -0.001 0.000 0.240 596 D C 0.998 177.433 176.300 0.225 0.000 1.094 596 D CA -0.362 53.778 54.000 0.233 0.000 0.868 596 D CB 1.048 41.947 40.800 0.166 0.000 1.062 596 D HN 0.645 nan 8.370 nan 0.000 0.530 597 C N 3.256 122.718 119.300 0.270 0.000 2.419 597 C HA 0.010 4.470 4.460 -0.001 0.000 0.283 597 C C 2.165 177.360 174.990 0.341 0.000 1.373 597 C CA 0.059 59.256 59.018 0.299 0.000 1.781 597 C CB -0.771 27.069 27.740 0.167 0.000 1.886 597 C HN 0.567 nan 8.230 nan 0.000 0.520 598 R N 1.184 121.838 120.500 0.256 0.000 2.152 598 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 598 R C 1.642 178.064 176.300 0.203 0.000 1.117 598 R CA 1.686 57.928 56.100 0.235 0.000 0.981 598 R CB -0.359 30.047 30.300 0.176 0.000 0.870 598 R HN 0.572 nan 8.270 nan 0.000 0.451 599 D N -0.332 120.156 120.400 0.145 0.000 2.178 599 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 599 D C 1.451 177.750 176.300 -0.001 0.000 0.974 599 D CA 1.078 55.110 54.000 0.053 0.000 0.841 599 D CB -0.093 40.688 40.800 -0.031 0.000 0.953 599 D HN 0.176 nan 8.370 nan 0.000 0.478 600 Y N 1.494 121.797 120.300 0.006 0.000 2.242 600 Y HA -0.084 4.466 4.550 -0.001 0.000 0.291 600 Y C 2.377 178.198 175.900 -0.131 0.000 1.137 600 Y CA 0.850 58.902 58.100 -0.079 0.000 1.181 600 Y CB -0.482 37.999 38.460 0.035 0.000 0.989 600 Y HN -0.073 nan 8.280 nan 0.000 0.527 601 A N -0.979 122.007 122.820 0.276 0.000 1.908 601 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 601 A C 2.416 180.062 177.584 0.103 0.000 1.181 601 A CA 1.998 54.165 52.037 0.216 0.000 0.627 601 A CB -1.214 18.041 19.000 0.426 0.000 0.818 601 A HN 0.250 nan 8.150 nan 0.000 0.445 602 V N -0.698 119.278 119.914 0.103 0.000 2.307 602 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 602 V C 2.543 178.629 176.094 -0.014 0.000 1.045 602 V CA 1.965 64.318 62.300 0.088 0.000 1.024 602 V CB -0.611 31.283 31.823 0.118 0.000 0.651 602 V HN 0.368 nan 8.190 nan 0.000 0.449 603 V N -0.346 119.492 119.914 -0.126 0.000 2.453 603 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 603 V C 2.278 177.980 176.094 -0.653 0.000 1.048 603 V CA 1.575 63.619 62.300 -0.426 0.000 1.049 603 V CB -0.400 31.127 31.823 -0.493 0.000 0.672 603 V HN 0.444 nan 8.190 nan 0.000 0.457 604 L N -0.191 120.823 121.223 -0.350 0.000 2.079 604 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 604 L C 2.714 179.575 176.870 -0.015 0.000 1.081 604 L CA 1.663 56.381 54.840 -0.204 0.000 0.752 604 L CB -0.570 41.386 42.059 -0.172 0.000 0.896 604 L HN 0.286 nan 8.230 nan 0.000 0.433 605 R N 0.953 121.456 120.500 0.006 0.000 2.075 605 R HA -0.177 4.162 4.340 -0.001 0.000 0.232 605 R C 2.206 178.589 176.300 0.138 0.000 1.126 605 R CA 1.668 57.840 56.100 0.121 0.000 0.963 605 R CB -0.346 30.044 30.300 0.149 0.000 0.858 605 R HN 0.226 nan 8.270 nan 0.000 0.435 606 K N -0.945 119.475 120.400 0.033 0.000 2.032 606 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 606 K C 1.579 178.310 176.600 0.219 0.000 1.048 606 K CA 1.658 57.990 56.287 0.075 0.000 0.927 606 K CB -0.269 32.216 32.500 -0.025 0.000 0.712 606 K HN 0.195 nan 8.250 nan 0.000 0.441 607 Y N 0.268 120.646 120.300 0.131 0.000 2.314 607 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 607 Y C 2.386 178.485 175.900 0.332 0.000 1.129 607 Y CA 0.435 58.635 58.100 0.166 0.000 1.201 607 Y CB -0.987 37.439 38.460 -0.057 0.000 0.999 607 Y HN 0.190 nan 8.280 nan 0.000 0.541 608 A N 0.199 123.282 122.820 0.440 0.000 1.898 608 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 608 A C 1.964 179.623 177.584 0.124 0.000 1.181 608 A CA 1.797 53.873 52.037 0.066 0.000 0.620 608 A CB -0.654 18.093 19.000 -0.421 0.000 0.819 608 A HN 0.291 nan 8.150 nan 0.000 0.442 609 D N -0.322 120.274 120.400 0.326 0.000 2.149 609 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 609 D C 1.871 178.365 176.300 0.324 0.000 0.990 609 D CA 1.590 55.835 54.000 0.408 0.000 0.839 609 D CB -0.201 40.777 40.800 0.297 0.000 0.948 609 D HN 0.619 nan 8.370 nan 0.000 0.460 610 K N 0.190 120.757 120.400 0.278 0.000 2.025 610 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 610 K C 2.161 178.881 176.600 0.200 0.000 1.049 610 K CA 0.612 57.041 56.287 0.237 0.000 0.933 610 K CB -0.166 32.489 32.500 0.259 0.000 0.714 610 K HN -0.004 nan 8.250 nan 0.000 0.438 611 I N 0.933 121.633 120.570 0.217 0.000 2.353 611 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 611 I C 2.027 178.080 176.117 -0.106 0.000 1.119 611 I CA 1.036 62.432 61.300 0.160 0.000 1.417 611 I CB -0.349 37.806 38.000 0.259 0.000 1.078 611 I HN 0.271 nan 8.210 nan 0.000 0.421 612 Y N 0.595 120.660 120.300 -0.392 0.000 2.165 612 Y HA -0.258 4.291 4.550 -0.000 0.000 0.286 612 Y C 2.525 178.289 175.900 -0.228 0.000 1.155 612 Y CA 1.990 59.679 58.100 -0.686 0.000 1.164 612 Y CB -0.658 37.620 38.460 -0.304 0.000 0.978 612 Y HN 0.153 nan 8.280 nan 0.000 0.513 613 S N 0.682 116.259 115.700 -0.204 0.000 2.382 613 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 613 S C 2.017 176.525 174.600 -0.153 0.000 1.027 613 S CA 1.654 59.738 58.200 -0.194 0.000 0.991 613 S CB -0.498 62.723 63.200 0.036 0.000 0.823 613 S HN 0.528 nan 8.310 nan 0.000 0.469 614 I N 0.790 121.330 120.570 -0.050 0.000 2.179 614 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 614 I C 2.652 178.810 176.117 0.068 0.000 1.088 614 I CA 1.116 62.432 61.300 0.026 0.000 1.357 614 I CB -0.386 37.666 38.000 0.087 0.000 1.051 614 I HN 0.280 nan 8.210 nan 0.000 0.409 615 S N 0.397 116.129 115.700 0.052 0.000 2.383 615 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 615 S C 1.968 176.676 174.600 0.180 0.000 1.026 615 S CA 1.088 59.462 58.200 0.289 0.000 0.981 615 S CB -0.047 63.399 63.200 0.410 0.000 0.818 615 S HN 0.232 nan 8.310 nan 0.000 0.472 616 M N 1.244 120.732 119.600 -0.186 0.000 2.686 616 M HA 0.113 4.593 4.480 -0.001 0.000 0.246 616 M C 1.266 177.482 176.300 -0.140 0.000 1.096 616 M CA 0.720 55.880 55.300 -0.233 0.000 1.076 616 M CB -0.664 31.613 32.600 -0.537 0.000 1.504 616 M HN 0.195 nan 8.290 nan 0.000 0.524 617 K N -0.309 120.002 120.400 -0.147 0.000 2.504 617 K HA -0.063 4.257 4.320 -0.001 0.000 0.195 617 K C -0.024 176.320 176.600 -0.427 0.000 1.036 617 K CA 0.752 56.864 56.287 -0.292 0.000 0.984 617 K CB -0.313 31.949 32.500 -0.396 0.000 0.788 617 K HN 0.501 nan 8.250 nan 0.000 0.488 618 H N -0.092 119.009 119.070 0.052 0.000 2.471 618 H HA 0.128 4.683 4.556 -0.001 0.000 0.234 618 H C -1.778 173.507 175.328 -0.072 0.000 1.388 618 H CA -1.483 54.596 56.048 0.052 0.000 1.198 618 H CB 0.771 30.686 29.762 0.255 0.000 1.714 618 H HN -0.023 nan 8.280 nan 0.000 0.536 619 P HA -0.205 nan 4.420 nan 0.000 0.218 619 P C 1.645 178.894 177.300 -0.084 0.000 1.149 619 P CA 1.017 64.092 63.100 -0.041 0.000 0.817 619 P CB 0.728 32.408 31.700 -0.033 0.000 0.785 620 Q N 0.984 120.737 119.800 -0.078 0.000 2.084 620 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 620 Q C 1.995 177.867 176.000 -0.214 0.000 0.978 620 Q CA 1.871 57.605 55.803 -0.114 0.000 0.844 620 Q CB -0.795 27.898 28.738 -0.076 0.000 0.898 620 Q HN 0.160 nan 8.270 nan 0.000 0.426 621 E N -0.723 119.313 120.200 -0.273 0.000 2.106 621 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 621 E C 1.890 178.110 176.600 -0.633 0.000 0.984 621 E CA 1.285 57.367 56.400 -0.530 0.000 0.806 621 E CB -0.158 29.026 29.700 -0.860 0.000 0.750 621 E HN 0.437 nan 8.360 nan 0.000 0.458 622 M N 0.232 119.523 119.600 -0.516 0.000 2.213 622 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 622 M C 1.854 178.052 176.300 -0.170 0.000 1.062 622 M CA 1.402 56.525 55.300 -0.295 0.000 1.105 622 M CB -0.220 32.326 32.600 -0.090 0.000 1.385 622 M HN -0.018 nan 8.290 nan 0.000 0.417 623 K N -0.273 120.021 120.400 -0.178 0.000 2.031 623 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 623 K C 2.032 178.501 176.600 -0.218 0.000 1.049 623 K CA 1.675 57.874 56.287 -0.146 0.000 0.939 623 K CB -0.406 32.019 32.500 -0.124 0.000 0.717 623 K HN 0.246 nan 8.250 nan 0.000 0.438 624 T N 0.505 114.842 114.554 -0.362 0.000 2.720 624 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 624 T C 1.142 175.460 174.700 -0.637 0.000 1.037 624 T CA 1.476 63.232 62.100 -0.574 0.000 1.144 624 T CB -0.222 68.120 68.868 -0.878 0.000 0.864 624 T HN 0.202 nan 8.240 nan 0.000 0.444 625 Y N 0.888 121.092 120.300 -0.161 0.000 2.485 625 Y HA 0.389 4.939 4.550 -0.000 0.000 0.260 625 Y C 1.117 176.983 175.900 -0.057 0.000 1.173 625 Y CA -0.969 57.076 58.100 -0.092 0.000 1.252 625 Y CB -0.386 38.030 38.460 -0.073 0.000 1.123 625 Y HN -0.003 nan 8.280 nan 0.000 0.524 626 S N 0.074 115.774 115.700 0.001 0.000 3.628 626 S HA -0.127 4.343 4.470 -0.001 0.000 0.373 626 S C -0.195 174.436 174.600 0.052 0.000 0.968 626 S CA 0.292 58.502 58.200 0.017 0.000 1.215 626 S CB -1.943 61.266 63.200 0.015 0.000 0.912 626 S HN 0.135 nan 8.310 nan 0.000 0.495 627 V N 1.914 121.865 119.914 0.062 0.000 2.353 627 V HA 0.552 4.672 4.120 -0.001 0.000 0.264 627 V C 0.520 176.682 176.094 0.113 0.000 1.049 627 V CA -0.097 62.259 62.300 0.093 0.000 0.896 627 V CB 1.505 33.426 31.823 0.163 0.000 1.025 627 V HN 0.585 nan 8.190 nan 0.000 0.475 628 S N 3.893 119.625 115.700 0.052 0.000 2.482 628 S HA 0.608 5.077 4.470 -0.001 0.000 0.303 628 S C 0.051 174.669 174.600 0.030 0.000 1.091 628 S CA -0.527 57.748 58.200 0.126 0.000 1.057 628 S CB 0.851 64.111 63.200 0.100 0.000 1.031 628 S HN 0.493 nan 8.310 nan 0.000 0.485 629 F N 2.028 122.123 119.950 0.242 0.000 2.732 629 F HA 0.207 4.733 4.527 -0.001 0.000 0.303 629 F C 1.514 177.478 175.800 0.274 0.000 1.110 629 F CA -0.254 57.896 58.000 0.250 0.000 1.355 629 F CB 0.272 39.512 39.000 0.401 0.000 1.081 629 F HN 0.513 nan 8.300 nan 0.000 0.565 630 D N 0.031 120.625 120.400 0.323 0.000 2.149 630 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 630 D C 2.425 178.856 176.300 0.219 0.000 0.990 630 D CA 1.890 56.050 54.000 0.267 0.000 0.839 630 D CB -0.363 40.531 40.800 0.156 0.000 0.948 630 D HN 0.264 nan 8.370 nan 0.000 0.460 631 S N 0.022 115.810 115.700 0.146 0.000 2.402 631 S HA -0.126 4.344 4.470 -0.001 0.000 0.229 631 S C 1.959 176.620 174.600 0.100 0.000 1.021 631 S CA 0.470 58.740 58.200 0.117 0.000 0.974 631 S CB -0.447 62.813 63.200 0.101 0.000 0.800 631 S HN 0.198 nan 8.310 nan 0.000 0.484 632 L N 0.421 121.678 121.223 0.057 0.000 2.072 632 L HA 0.260 4.599 4.340 -0.001 0.000 0.205 632 L C 2.023 178.847 176.870 -0.076 0.000 1.079 632 L CA 1.521 56.319 54.840 -0.069 0.000 0.752 632 L CB -0.943 40.988 42.059 -0.214 0.000 0.906 632 L HN 0.233 nan 8.230 nan 0.000 0.436 633 F N -0.764 119.246 119.950 0.100 0.000 2.171 633 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 633 F C 2.948 178.797 175.800 0.082 0.000 1.090 633 F CA 1.564 59.612 58.000 0.081 0.000 1.293 633 F CB -1.121 37.907 39.000 0.046 0.000 1.013 633 F HN 0.187 nan 8.300 nan 0.000 0.486 634 S N -0.007 115.837 115.700 0.240 0.000 2.359 634 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 634 S C 2.352 177.041 174.600 0.148 0.000 1.035 634 S CA 1.274 59.575 58.200 0.169 0.000 1.018 634 S CB -0.583 62.700 63.200 0.137 0.000 0.876 634 S HN 0.299 nan 8.310 nan 0.000 0.448 635 A N 0.626 123.524 122.820 0.131 0.000 1.933 635 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 635 A C 2.346 180.034 177.584 0.172 0.000 1.175 635 A CA 1.780 53.894 52.037 0.129 0.000 0.628 635 A CB -0.957 18.101 19.000 0.098 0.000 0.814 635 A HN 0.472 nan 8.150 nan 0.000 0.444 636 V N 0.200 120.207 119.914 0.155 0.000 2.427 636 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 636 V C 2.518 178.747 176.094 0.225 0.000 1.051 636 V CA 2.269 64.674 62.300 0.175 0.000 1.048 636 V CB -0.604 31.295 31.823 0.126 0.000 0.666 636 V HN 0.717 nan 8.190 nan 0.000 0.456 637 K N 0.368 120.891 120.400 0.205 0.000 2.063 637 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 637 K C 1.988 178.688 176.600 0.167 0.000 1.048 637 K CA 1.950 58.344 56.287 0.179 0.000 0.928 637 K CB -0.166 32.425 32.500 0.153 0.000 0.713 637 K HN 0.424 nan 8.250 nan 0.000 0.442 638 N N 0.357 119.152 118.700 0.159 0.000 2.142 638 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 638 N C 1.554 177.145 175.510 0.135 0.000 1.023 638 N CA 1.113 54.236 53.050 0.122 0.000 0.852 638 N CB -0.461 38.085 38.487 0.098 0.000 0.998 638 N HN 0.207 nan 8.380 nan 0.000 0.424 639 F N 1.811 121.791 119.950 0.051 0.000 2.134 639 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 639 F C 2.176 178.016 175.800 0.066 0.000 1.097 639 F CA 1.304 59.330 58.000 0.044 0.000 1.264 639 F CB -0.363 38.674 39.000 0.061 0.000 1.001 639 F HN -0.031 nan 8.300 nan 0.000 0.479 640 T N -0.171 114.603 114.554 0.366 0.000 2.746 640 T HA -0.265 4.085 4.350 -0.001 0.000 0.267 640 T C 1.855 176.642 174.700 0.145 0.000 1.039 640 T CA 1.674 63.935 62.100 0.269 0.000 1.142 640 T CB -0.435 68.566 68.868 0.223 0.000 0.866 640 T HN 0.489 nan 8.240 nan 0.000 0.444 641 E N 0.719 120.983 120.200 0.108 0.000 2.047 641 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 641 E C 2.206 178.828 176.600 0.036 0.000 0.987 641 E CA 0.996 57.438 56.400 0.070 0.000 0.799 641 E CB -0.225 29.513 29.700 0.064 0.000 0.752 641 E HN 0.499 nan 8.360 nan 0.000 0.449 642 I N 1.188 121.750 120.570 -0.014 0.000 2.315 642 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 642 I C 2.670 178.752 176.117 -0.058 0.000 1.117 642 I CA 0.889 62.154 61.300 -0.058 0.000 1.404 642 I CB -0.325 37.590 38.000 -0.141 0.000 1.071 642 I HN 0.171 nan 8.210 nan 0.000 0.419 643 A N -0.119 122.623 122.820 -0.131 0.000 1.902 643 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 643 A C 2.497 180.151 177.584 0.117 0.000 1.181 643 A CA 2.222 54.231 52.037 -0.047 0.000 0.623 643 A CB -0.792 18.191 19.000 -0.029 0.000 0.818 643 A HN 0.392 nan 8.150 nan 0.000 0.443 644 S N -0.660 115.099 115.700 0.098 0.000 2.368 644 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 644 S C 2.088 176.744 174.600 0.093 0.000 1.030 644 S CA 1.605 59.867 58.200 0.103 0.000 0.999 644 S CB -0.266 62.987 63.200 0.088 0.000 0.844 644 S HN 0.507 nan 8.310 nan 0.000 0.459 645 K N 0.133 120.583 120.400 0.083 0.000 2.097 645 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 645 K C 1.815 178.464 176.600 0.082 0.000 1.050 645 K CA 0.964 57.293 56.287 0.069 0.000 0.938 645 K CB -0.672 31.861 32.500 0.054 0.000 0.718 645 K HN 0.550 nan 8.250 nan 0.000 0.442 646 F N 1.908 121.846 119.950 -0.019 0.000 2.134 646 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 646 F C 2.624 178.437 175.800 0.021 0.000 1.097 646 F CA 1.456 59.445 58.000 -0.017 0.000 1.264 646 F CB -0.340 38.630 39.000 -0.050 0.000 1.001 646 F HN -0.067 nan 8.300 nan 0.000 0.479 647 S N -0.179 115.590 115.700 0.113 0.000 2.382 647 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 647 S C 1.938 176.522 174.600 -0.027 0.000 1.027 647 S CA 1.654 59.885 58.200 0.052 0.000 0.991 647 S CB -0.403 62.875 63.200 0.129 0.000 0.823 647 S HN 0.598 nan 8.310 nan 0.000 0.469 648 E N 0.470 120.665 120.200 -0.009 0.000 2.077 648 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 648 E C 2.469 179.046 176.600 -0.038 0.000 0.989 648 E CA 0.978 57.372 56.400 -0.010 0.000 0.800 648 E CB -0.122 29.582 29.700 0.008 0.000 0.746 648 E HN 0.452 nan 8.360 nan 0.000 0.452 649 R N 0.296 120.738 120.500 -0.096 0.000 2.096 649 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 649 R C 2.382 178.651 176.300 -0.052 0.000 1.127 649 R CA 0.752 56.792 56.100 -0.099 0.000 0.968 649 R CB -0.339 29.857 30.300 -0.173 0.000 0.861 649 R HN 0.125 nan 8.270 nan 0.000 0.440 650 L N 1.823 122.926 121.223 -0.200 0.000 2.141 650 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 650 L C 2.519 179.489 176.870 0.167 0.000 1.094 650 L CA 1.640 56.464 54.840 -0.027 0.000 0.763 650 L CB -0.341 41.577 42.059 -0.234 0.000 0.908 650 L HN 0.217 nan 8.230 nan 0.000 0.437 651 Q N -2.345 117.480 119.800 0.041 0.000 2.269 651 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 651 Q C 0.625 176.607 176.000 -0.030 0.000 0.946 651 Q CA 1.288 57.094 55.803 0.005 0.000 0.877 651 Q CB -0.089 28.650 28.738 0.002 0.000 0.963 651 Q HN 0.370 nan 8.270 nan 0.000 0.472 652 D N 0.737 121.143 120.400 0.011 0.000 2.379 652 D HA 0.124 4.764 4.640 -0.001 0.000 0.208 652 D C 0.452 176.765 176.300 0.022 0.000 1.065 652 D CA -0.192 53.806 54.000 -0.004 0.000 0.848 652 D CB 0.028 40.835 40.800 0.012 0.000 0.949 652 D HN 0.323 nan 8.370 nan 0.000 0.509 657 N N 2.816 121.558 118.700 0.070 0.000 2.469 657 N HA 0.400 5.140 4.740 -0.001 0.000 0.239 657 N C -1.994 173.559 175.510 0.072 0.000 1.053 657 N CA -1.754 51.338 53.050 0.070 0.000 0.937 657 N CB 1.543 40.084 38.487 0.091 0.000 1.163 657 N HN 0.143 nan 8.380 nan 0.000 0.509 658 P HA -0.097 nan 4.420 nan 0.000 0.215 658 P C 1.553 178.868 177.300 0.025 0.000 1.153 658 P CA 0.735 63.855 63.100 0.033 0.000 0.853 658 P CB 0.521 32.232 31.700 0.017 0.000 0.788 659 I N -1.273 119.309 120.570 0.021 0.000 2.353 659 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 659 I C 2.170 178.286 176.117 -0.001 0.000 1.119 659 I CA 1.262 62.568 61.300 0.009 0.000 1.417 659 I CB -1.032 36.972 38.000 0.007 0.000 1.078 659 I HN -0.143 nan 8.210 nan 0.000 0.421 660 V N 0.968 120.887 119.914 0.009 0.000 2.343 660 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 660 V C 2.515 178.555 176.094 -0.091 0.000 1.051 660 V CA 1.336 63.617 62.300 -0.031 0.000 1.036 660 V CB -0.654 31.183 31.823 0.024 0.000 0.654 660 V HN 0.317 nan 8.190 nan 0.000 0.451 661 L N 0.575 121.808 121.223 0.018 0.000 2.046 661 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 661 L C 2.501 179.353 176.870 -0.031 0.000 1.077 661 L CA 2.001 56.858 54.840 0.028 0.000 0.747 661 L CB -0.846 41.288 42.059 0.124 0.000 0.896 661 L HN 0.199 nan 8.230 nan 0.000 0.432 662 R N -0.473 120.018 120.500 -0.015 0.000 2.139 662 R HA -0.164 4.176 4.340 -0.001 0.000 0.243 662 R C 2.036 178.323 176.300 -0.020 0.000 1.145 662 R CA 2.084 58.173 56.100 -0.018 0.000 0.976 662 R CB -0.483 29.812 30.300 -0.009 0.000 0.866 662 R HN 0.506 nan 8.270 nan 0.000 0.449 663 M N -1.331 118.244 119.600 -0.041 0.000 2.160 663 M HA -0.049 4.430 4.480 -0.001 0.000 0.264 663 M C 2.198 178.492 176.300 -0.010 0.000 1.073 663 M CA 1.571 56.858 55.300 -0.023 0.000 1.142 663 M CB -0.202 32.373 32.600 -0.041 0.000 1.358 663 M HN 0.106 nan 8.290 nan 0.000 0.422 664 M N -0.134 119.405 119.600 -0.102 0.000 2.254 664 M HA -0.122 4.357 4.480 -0.001 0.000 0.265 664 M C 1.570 177.926 176.300 0.094 0.000 1.066 664 M CA 1.080 56.365 55.300 -0.024 0.000 1.123 664 M CB -0.663 31.722 32.600 -0.359 0.000 1.388 664 M HN 0.259 nan 8.290 nan 0.000 0.425 665 N N 0.907 119.616 118.700 0.014 0.000 2.188 665 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 665 N C 1.149 176.668 175.510 0.016 0.000 1.018 665 N CA 1.270 54.335 53.050 0.025 0.000 0.858 665 N CB -0.371 38.102 38.487 -0.023 0.000 0.989 665 N HN 0.283 nan 8.380 nan 0.000 0.426 666 D N 0.915 121.327 120.400 0.018 0.000 2.144 666 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 666 D C 1.917 178.292 176.300 0.126 0.000 0.978 666 D CA 0.756 54.773 54.000 0.027 0.000 0.833 666 D CB -0.188 40.704 40.800 0.154 0.000 0.961 666 D HN 0.375 nan 8.370 nan 0.000 0.470 667 Q N -0.070 119.808 119.800 0.130 0.000 2.096 667 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 667 Q C 2.431 178.428 176.000 -0.006 0.000 0.982 667 Q CA 0.822 56.658 55.803 0.054 0.000 0.850 667 Q CB -0.087 28.665 28.738 0.022 0.000 0.901 667 Q HN 0.332 nan 8.270 nan 0.000 0.422 668 L N -0.124 121.158 121.223 0.098 0.000 2.056 668 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 668 L C 2.576 179.600 176.870 0.257 0.000 1.078 668 L CA 0.986 55.947 54.840 0.201 0.000 0.749 668 L CB -0.379 41.866 42.059 0.309 0.000 0.901 668 L HN 0.352 nan 8.230 nan 0.000 0.433 669 M N -0.633 119.045 119.600 0.130 0.000 2.132 669 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 669 M C 1.654 177.919 176.300 -0.058 0.000 1.065 669 M CA 1.895 57.218 55.300 0.038 0.000 1.122 669 M CB 0.028 32.466 32.600 -0.271 0.000 1.365 669 M HN 0.065 nan 8.290 nan 0.000 0.411 670 F N 0.006 119.986 119.950 0.049 0.000 2.811 670 F HA 0.029 4.556 4.527 -0.001 0.000 0.301 670 F C 1.591 177.340 175.800 -0.086 0.000 1.151 670 F CA 0.098 58.087 58.000 -0.019 0.000 1.412 670 F CB -0.616 38.353 39.000 -0.051 0.000 1.113 670 F HN 0.184 nan 8.300 nan 0.000 0.579 671 L N 0.509 121.770 121.223 0.064 0.000 2.005 671 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 671 L C 2.382 179.211 176.870 -0.070 0.000 1.072 671 L CA 1.913 56.710 54.840 -0.072 0.000 0.744 671 L CB -0.812 41.219 42.059 -0.046 0.000 0.895 671 L HN 0.052 nan 8.230 nan 0.000 0.433 672 E N -0.355 119.911 120.200 0.109 0.000 2.118 672 E HA -0.283 4.067 4.350 -0.001 0.000 0.195 672 E C 2.348 179.017 176.600 0.116 0.000 0.992 672 E CA 1.212 57.770 56.400 0.263 0.000 0.804 672 E CB -0.152 29.727 29.700 0.298 0.000 0.741 672 E HN 0.291 nan 8.360 nan 0.000 0.458 673 R N -0.382 120.168 120.500 0.085 0.000 2.152 673 R HA 0.034 4.374 4.340 -0.001 0.000 0.232 673 R C 1.947 178.189 176.300 -0.098 0.000 1.117 673 R CA 1.252 57.391 56.100 0.065 0.000 0.981 673 R CB -0.473 29.971 30.300 0.241 0.000 0.870 673 R HN 0.233 nan 8.270 nan 0.000 0.451 674 A N -0.874 121.804 122.820 -0.237 0.000 2.121 674 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 674 A C 1.313 178.587 177.584 -0.516 0.000 1.154 674 A CA 0.802 52.598 52.037 -0.401 0.000 0.679 674 A CB -0.490 18.198 19.000 -0.520 0.000 0.795 674 A HN 0.325 nan 8.150 nan 0.000 0.458 675 F N 0.047 119.791 119.950 -0.344 0.000 2.811 675 F HA 0.197 4.724 4.527 -0.001 0.000 0.301 675 F C 0.616 176.119 175.800 -0.494 0.000 1.151 675 F CA -0.452 57.244 58.000 -0.507 0.000 1.412 675 F CB -0.082 38.417 39.000 -0.836 0.000 1.113 675 F HN 0.025 nan 8.300 nan 0.000 0.579 676 I N 1.075 121.517 120.570 -0.213 0.000 2.496 676 I HA 0.028 4.197 4.170 -0.001 0.000 0.285 676 I C 0.065 176.137 176.117 -0.075 0.000 1.080 676 I CA -0.140 61.083 61.300 -0.128 0.000 1.404 676 I CB 0.351 38.306 38.000 -0.074 0.000 1.403 676 I HN -0.054 nan 8.210 nan 0.000 0.539 677 D N 9.126 129.505 120.400 -0.034 0.000 2.303 677 D HA 0.298 4.938 4.640 -0.001 0.000 0.236 677 D C -1.769 174.521 176.300 -0.017 0.000 1.068 677 D CA -2.040 51.955 54.000 -0.008 0.000 0.830 677 D CB 2.363 43.170 40.800 0.011 0.000 1.109 677 D HN 0.191 nan 8.370 nan 0.000 0.496 678 P HA -0.038 nan 4.420 nan 0.000 0.226 678 P C 1.404 178.674 177.300 -0.048 0.000 1.153 678 P CA 0.547 63.628 63.100 -0.032 0.000 0.777 678 P CB 0.448 32.130 31.700 -0.029 0.000 0.794 679 L N -1.760 119.437 121.223 -0.044 0.000 2.591 679 L HA 0.220 4.560 4.340 -0.001 0.000 0.228 679 L C 1.293 178.118 176.870 -0.076 0.000 1.133 679 L CA 0.315 55.118 54.840 -0.062 0.000 0.880 679 L CB -1.077 40.952 42.059 -0.051 0.000 1.033 679 L HN 0.087 nan 8.230 nan 0.000 0.450 680 G N 0.596 109.362 108.800 -0.057 0.000 2.855 680 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.352 680 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.352 680 G C -0.499 174.390 174.900 -0.018 0.000 1.415 680 G CA -0.703 44.368 45.100 -0.049 0.000 0.871 680 G HN 0.049 nan 8.290 nan 0.000 0.543 681 L N 1.062 122.293 121.223 0.013 0.000 2.456 681 L HA 0.409 4.749 4.340 -0.001 0.000 0.257 681 L C -1.656 175.212 176.870 -0.003 0.000 1.162 681 L CA -1.825 53.034 54.840 0.031 0.000 0.808 681 L CB 0.976 43.088 42.059 0.089 0.000 1.136 681 L HN 0.342 nan 8.230 nan 0.000 0.466 682 P HA -0.040 nan 4.420 nan 0.000 0.258 682 P C -0.584 176.700 177.300 -0.028 0.000 1.187 682 P CA 0.485 63.576 63.100 -0.015 0.000 0.767 682 P CB 0.155 31.855 31.700 -0.001 0.000 0.770 683 D N 1.629 121.996 120.400 -0.056 0.000 3.077 683 D HA -0.208 4.432 4.640 -0.001 0.000 0.217 683 D C -0.101 176.140 176.300 -0.097 0.000 1.162 683 D CA 1.105 55.062 54.000 -0.072 0.000 0.943 683 D CB -0.831 39.940 40.800 -0.050 0.000 1.122 683 D HN 0.581 nan 8.370 nan 0.000 0.413 684 R N -0.122 120.313 120.500 -0.107 0.000 2.639 684 R HA 0.178 4.518 4.340 -0.001 0.000 0.273 684 R C -1.897 174.267 176.300 -0.226 0.000 1.732 684 R CA -1.173 54.831 56.100 -0.161 0.000 1.586 684 R CB 1.462 31.738 30.300 -0.040 0.000 1.263 684 R HN -0.035 nan 8.270 nan 0.000 0.615 685 P HA -0.110 nan 4.420 nan 0.000 0.222 685 P C 0.479 177.432 177.300 -0.578 0.000 1.147 685 P CA 1.085 63.878 63.100 -0.511 0.000 0.790 685 P CB 0.171 31.431 31.700 -0.733 0.000 0.780 686 F N -2.421 117.397 119.950 -0.220 0.000 2.727 686 F HA 0.168 4.695 4.527 -0.001 0.000 0.302 686 F C 0.626 176.361 175.800 -0.108 0.000 1.097 686 F CA -0.320 57.550 58.000 -0.217 0.000 1.330 686 F CB -0.621 38.195 39.000 -0.306 0.000 1.084 686 F HN -0.187 nan 8.300 nan 0.000 0.578 687 Y N 0.774 121.099 120.300 0.041 0.000 2.491 687 Y HA 0.422 4.972 4.550 -0.001 0.000 0.334 687 Y C 1.081 176.988 175.900 0.013 0.000 0.969 687 Y CA -1.432 56.686 58.100 0.030 0.000 1.241 687 Y CB 0.398 38.867 38.460 0.016 0.000 1.105 687 Y HN 0.023 nan 8.280 nan 0.000 0.503 688 R N -0.147 120.464 120.500 0.185 0.000 2.404 688 R HA 0.065 4.405 4.340 -0.001 0.000 0.237 688 R C 0.074 176.421 176.300 0.078 0.000 0.907 688 R CA -0.194 55.959 56.100 0.089 0.000 1.063 688 R CB 0.569 30.897 30.300 0.046 0.000 1.134 688 R HN 0.426 nan 8.270 nan 0.000 0.529 689 H N 1.071 120.139 119.070 -0.004 0.000 2.690 689 H HA 0.082 4.638 4.556 -0.001 0.000 0.314 689 H C 1.025 176.331 175.328 -0.036 0.000 1.069 689 H CA 0.093 56.109 56.048 -0.054 0.000 1.436 689 H CB 1.391 31.040 29.762 -0.188 0.000 1.462 689 H HN -0.186 nan 8.280 nan 0.000 0.511 690 V N 6.242 126.197 119.914 0.069 0.000 2.871 690 V HA -0.160 3.960 4.120 -0.001 0.000 0.256 690 V C 2.092 178.212 176.094 0.043 0.000 1.082 690 V CA 0.781 63.136 62.300 0.092 0.000 1.105 690 V CB -0.210 31.668 31.823 0.092 0.000 0.713 690 V HN 0.673 nan 8.190 nan 0.000 0.473 691 I N -1.527 119.038 120.570 -0.009 0.000 2.585 691 I HA 0.095 4.265 4.170 -0.001 0.000 0.254 691 I C 0.431 176.137 176.117 -0.684 0.000 1.129 691 I CA 0.953 61.910 61.300 -0.572 0.000 1.455 691 I CB -0.513 36.954 38.000 -0.888 0.000 1.111 691 I HN 0.228 nan 8.210 nan 0.000 0.433 692 Y N 0.466 120.643 120.300 -0.205 0.000 2.391 692 Y HA 0.724 5.274 4.550 -0.001 0.000 0.341 692 Y C 0.055 175.824 175.900 -0.218 0.000 0.965 692 Y CA -1.249 56.679 58.100 -0.288 0.000 1.067 692 Y CB 1.765 40.030 38.460 -0.325 0.000 1.199 692 Y HN -0.001 nan 8.280 nan 0.000 0.450 693 A N 3.627 126.422 122.820 -0.042 0.000 2.594 693 A HA 0.861 5.181 4.320 -0.001 0.000 0.291 693 A C -3.172 174.260 177.584 -0.253 0.000 1.105 693 A CA -2.222 49.694 52.037 -0.203 0.000 0.694 693 A CB 1.633 20.522 19.000 -0.185 0.000 1.291 693 A HN 0.427 nan 8.150 nan 0.000 0.410 694 P HA 0.138 nan 4.420 nan 0.000 0.268 694 P C 0.080 177.251 177.300 -0.215 0.000 1.205 694 P CA 0.217 63.134 63.100 -0.305 0.000 0.771 694 P CB 0.708 32.164 31.700 -0.406 0.000 0.858 695 S N 1.921 117.534 115.700 -0.146 0.000 2.552 695 S HA 0.008 4.477 4.470 -0.001 0.000 0.289 695 S C 1.552 176.078 174.600 -0.125 0.000 1.304 695 S CA 0.268 58.391 58.200 -0.130 0.000 1.063 695 S CB -0.187 62.959 63.200 -0.090 0.000 0.848 695 S HN 0.510 nan 8.310 nan 0.000 0.499 696 S N 3.716 119.310 115.700 -0.177 0.000 2.500 696 S HA -0.084 4.386 4.470 -0.001 0.000 0.239 696 S C 1.113 175.414 174.600 -0.498 0.000 0.989 696 S CA 0.792 58.808 58.200 -0.307 0.000 0.951 696 S CB -0.491 62.488 63.200 -0.369 0.000 0.759 696 S HN 0.903 nan 8.310 nan 0.000 0.523 697 H N 0.551 119.548 119.070 -0.122 0.000 2.622 697 H HA 0.365 4.921 4.556 -0.001 0.000 0.269 697 H C 0.034 175.335 175.328 -0.045 0.000 0.977 697 H CA 0.132 56.113 56.048 -0.112 0.000 1.179 697 H CB 0.243 29.898 29.762 -0.178 0.000 1.458 697 H HN 0.483 nan 8.280 nan 0.000 0.531 698 N N 0.669 119.387 118.700 0.030 0.000 3.049 698 N HA -0.015 4.725 4.740 -0.001 0.000 0.241 698 N C 0.432 175.935 175.510 -0.011 0.000 1.323 698 N CA -0.202 52.877 53.050 0.050 0.000 0.824 698 N CB 1.024 39.561 38.487 0.082 0.000 1.557 698 N HN -0.104 nan 8.380 nan 0.000 0.612 699 K N 1.691 122.040 120.400 -0.085 0.000 2.218 699 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 699 K C 0.453 176.962 176.600 -0.153 0.000 1.046 699 K CA 1.554 57.705 56.287 -0.226 0.000 0.933 699 K CB 0.015 32.168 32.500 -0.578 0.000 0.728 699 K HN 0.481 nan 8.250 nan 0.000 0.454 700 Y N -0.104 120.182 120.300 -0.023 0.000 2.439 700 Y HA 0.125 4.674 4.550 -0.001 0.000 0.292 700 Y C 0.914 176.817 175.900 0.005 0.000 1.130 700 Y CA 0.249 58.348 58.100 -0.002 0.000 1.254 700 Y CB -0.218 38.278 38.460 0.059 0.000 1.000 700 Y HN 0.014 nan 8.280 nan 0.000 0.554 701 A N 0.226 123.129 122.820 0.139 0.000 2.309 701 A HA 0.627 4.947 4.320 -0.001 0.000 0.298 701 A C 0.800 178.372 177.584 -0.020 0.000 1.165 701 A CA -0.051 52.018 52.037 0.053 0.000 0.821 701 A CB 0.023 19.041 19.000 0.029 0.000 1.102 701 A HN 0.284 nan 8.150 nan 0.000 0.500 702 G N 0.490 109.264 108.800 -0.044 0.000 2.444 702 G HA2 0.491 4.451 3.960 -0.001 0.000 0.268 702 G HA3 0.491 4.451 3.960 -0.001 0.000 0.268 702 G C -0.441 174.391 174.900 -0.114 0.000 1.203 702 G CA -0.098 44.956 45.100 -0.076 0.000 0.835 702 G HN 0.739 nan 8.290 nan 0.000 0.543 703 E N -0.076 120.041 120.200 -0.139 0.000 2.222 703 E HA 0.518 4.868 4.350 -0.001 0.000 0.267 703 E C 0.011 176.476 176.600 -0.224 0.000 0.884 703 E CA -0.659 55.601 56.400 -0.233 0.000 0.764 703 E CB 1.524 31.036 29.700 -0.314 0.000 1.169 703 E HN 0.512 nan 8.360 nan 0.000 0.413 704 S N 2.636 118.121 115.700 -0.359 0.000 2.616 704 S HA 0.474 4.944 4.470 -0.001 0.000 0.277 704 S C -0.276 174.166 174.600 -0.264 0.000 1.234 704 S CA -0.613 57.217 58.200 -0.617 0.000 1.028 704 S CB 0.132 62.526 63.200 -1.343 0.000 0.988 704 S HN 0.543 nan 8.310 nan 0.000 0.522 705 F N 0.261 120.087 119.950 -0.207 0.000 2.783 705 F HA -0.098 4.428 4.527 -0.001 0.000 0.222 705 F C -1.296 174.529 175.800 0.042 0.000 1.028 705 F CA 0.285 58.263 58.000 -0.038 0.000 0.862 705 F CB -1.863 37.162 39.000 0.041 0.000 0.744 705 F HN 0.549 nan 8.300 nan 0.000 0.850 706 P HA -0.156 nan 4.420 nan 0.000 0.217 706 P C 1.873 179.288 177.300 0.193 0.000 1.150 706 P CA 2.001 65.181 63.100 0.133 0.000 0.832 706 P CB 0.035 31.756 31.700 0.036 0.000 0.787 707 G N 0.461 109.363 108.800 0.171 0.000 2.418 707 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 707 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 707 G C 1.666 176.652 174.900 0.143 0.000 1.158 707 G CA 0.558 45.740 45.100 0.136 0.000 0.771 707 G HN 0.249 nan 8.290 nan 0.000 0.545 708 I N -0.984 119.696 120.570 0.183 0.000 2.353 708 I HA -0.083 4.087 4.170 -0.001 0.000 0.248 708 I C 2.425 178.655 176.117 0.188 0.000 1.119 708 I CA 0.850 62.247 61.300 0.161 0.000 1.417 708 I CB -0.308 37.804 38.000 0.188 0.000 1.078 708 I HN 0.203 nan 8.210 nan 0.000 0.421 709 Y N 2.141 122.533 120.300 0.154 0.000 2.128 709 Y HA -0.323 4.227 4.550 -0.001 0.000 0.284 709 Y C 2.190 178.190 175.900 0.167 0.000 1.154 709 Y CA 1.926 60.124 58.100 0.163 0.000 1.149 709 Y CB -0.167 38.380 38.460 0.144 0.000 0.976 709 Y HN 0.161 nan 8.280 nan 0.000 0.505 710 D N -0.077 120.512 120.400 0.315 0.000 2.178 710 D HA -0.124 4.516 4.640 -0.001 0.000 0.202 710 D C 2.216 178.573 176.300 0.095 0.000 0.974 710 D CA 1.242 55.379 54.000 0.228 0.000 0.841 710 D CB -0.486 40.418 40.800 0.174 0.000 0.953 710 D HN 0.492 nan 8.370 nan 0.000 0.478 711 A N 0.298 123.134 122.820 0.028 0.000 1.972 711 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 711 A C 2.236 179.697 177.584 -0.205 0.000 1.169 711 A CA 0.789 52.779 52.037 -0.079 0.000 0.635 711 A CB -0.539 18.409 19.000 -0.087 0.000 0.810 711 A HN 0.225 nan 8.150 nan 0.000 0.446 712 L N -1.990 119.116 121.223 -0.194 0.000 2.418 712 L HA 0.150 4.489 4.340 -0.001 0.000 0.218 712 L C 0.732 177.451 176.870 -0.252 0.000 1.125 712 L CA -0.368 54.287 54.840 -0.308 0.000 0.835 712 L CB -0.134 41.811 42.059 -0.190 0.000 0.953 712 L HN 0.431 nan 8.230 nan 0.000 0.454 713 F N 1.664 121.441 119.950 -0.289 0.000 2.543 713 F HA 0.025 4.551 4.527 -0.001 0.000 0.375 713 F C 1.088 176.848 175.800 -0.068 0.000 1.075 713 F CA -0.207 57.675 58.000 -0.198 0.000 1.225 713 F CB 0.077 39.041 39.000 -0.060 0.000 1.099 713 F HN 0.077 nan 8.300 nan 0.000 0.561 714 D N 4.375 124.298 120.400 -0.795 0.000 2.837 714 D HA -0.311 4.329 4.640 -0.001 0.000 0.230 714 D C 1.105 177.241 176.300 -0.273 0.000 1.152 714 D CA 1.196 54.883 54.000 -0.522 0.000 0.736 714 D CB -1.429 39.131 40.800 -0.400 0.000 1.084 714 D HN 0.717 nan 8.370 nan 0.000 0.429 715 I N 0.354 120.744 120.570 -0.301 0.000 2.493 715 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 715 I C 2.275 178.268 176.117 -0.208 0.000 1.160 715 I CA 1.539 62.635 61.300 -0.339 0.000 1.445 715 I CB -0.050 37.560 38.000 -0.650 0.000 1.086 715 I HN 0.264 nan 8.210 nan 0.000 0.433 716 E N 0.527 120.653 120.200 -0.124 0.000 2.333 716 E HA -0.223 4.127 4.350 -0.001 0.000 0.198 716 E C 1.770 178.346 176.600 -0.040 0.000 1.007 716 E CA 1.424 57.822 56.400 -0.003 0.000 0.845 716 E CB -0.497 29.249 29.700 0.077 0.000 0.766 716 E HN 0.584 nan 8.360 nan 0.000 0.507 717 S N -0.130 115.511 115.700 -0.098 0.000 2.575 717 S HA 0.084 4.554 4.470 -0.001 0.000 0.215 717 S C 0.716 175.283 174.600 -0.055 0.000 0.966 717 S CA -0.518 57.628 58.200 -0.090 0.000 0.911 717 S CB 0.081 63.191 63.200 -0.150 0.000 0.780 717 S HN -0.069 nan 8.310 nan 0.000 0.514 718 K N 1.470 121.834 120.400 -0.060 0.000 2.270 718 K HA 0.273 4.593 4.320 -0.001 0.000 0.276 718 K C 0.979 177.566 176.600 -0.021 0.000 1.023 718 K CA -0.151 56.107 56.287 -0.048 0.000 0.955 718 K CB 1.400 33.846 32.500 -0.091 0.000 0.975 718 K HN 0.013 nan 8.250 nan 0.000 0.471 719 V N 0.834 120.740 119.914 -0.013 0.000 2.871 719 V HA -0.139 3.981 4.120 -0.001 0.000 0.256 719 V C 0.602 176.700 176.094 0.008 0.000 1.082 719 V CA 1.405 63.705 62.300 0.001 0.000 1.105 719 V CB -0.261 31.563 31.823 0.002 0.000 0.713 719 V HN 0.689 nan 8.190 nan 0.000 0.473 720 D N -0.457 119.940 120.400 -0.005 0.000 2.432 720 D HA 0.213 4.853 4.640 -0.001 0.000 0.265 720 D C -1.584 174.704 176.300 -0.020 0.000 1.160 720 D CA -2.073 51.925 54.000 -0.003 0.000 0.911 720 D CB 1.699 42.490 40.800 -0.015 0.000 1.052 720 D HN 0.134 nan 8.370 nan 0.000 0.508 721 P HA -0.169 nan 4.420 nan 0.000 0.218 721 P C 1.407 178.603 177.300 -0.173 0.000 1.148 721 P CA 0.887 64.018 63.100 0.052 0.000 0.822 721 P CB 0.189 32.033 31.700 0.239 0.000 0.784 722 S N 0.273 115.845 115.700 -0.214 0.000 2.368 722 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 722 S C 2.194 176.645 174.600 -0.249 0.000 1.030 722 S CA 1.171 59.120 58.200 -0.419 0.000 0.999 722 S CB -1.023 62.158 63.200 -0.031 0.000 0.844 722 S HN 0.119 nan 8.310 nan 0.000 0.459 723 K N 1.533 121.854 120.400 -0.132 0.000 2.057 723 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 723 K C 2.358 178.876 176.600 -0.137 0.000 1.049 723 K CA 1.169 57.395 56.287 -0.101 0.000 0.931 723 K CB -0.652 31.809 32.500 -0.065 0.000 0.714 723 K HN 0.458 nan 8.250 nan 0.000 0.440 724 A N 0.358 123.069 122.820 -0.182 0.000 1.873 724 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 724 A C 1.831 179.189 177.584 -0.377 0.000 1.186 724 A CA 1.353 53.221 52.037 -0.282 0.000 0.616 724 A CB -1.018 17.772 19.000 -0.350 0.000 0.823 724 A HN 0.567 nan 8.150 nan 0.000 0.442 725 W N -0.159 120.961 121.300 -0.300 0.000 2.467 725 W HA 0.103 4.763 4.660 -0.000 0.000 0.275 725 W C 2.437 178.842 176.519 -0.190 0.000 1.239 725 W CA 0.761 57.949 57.345 -0.263 0.000 1.266 725 W CB -0.332 28.886 29.460 -0.403 0.000 1.112 725 W HN 0.394 nan 8.180 nan 0.000 0.576 726 G N 0.145 108.925 108.800 -0.034 0.000 2.422 726 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 726 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 726 G C 1.280 176.166 174.900 -0.023 0.000 1.146 726 G CA 1.434 46.524 45.100 -0.016 0.000 0.769 726 G HN 0.259 nan 8.290 nan 0.000 0.547 727 E N 0.192 120.354 120.200 -0.065 0.000 2.152 727 E HA -0.030 4.320 4.350 -0.001 0.000 0.192 727 E C 2.569 179.134 176.600 -0.058 0.000 0.983 727 E CA 0.604 56.969 56.400 -0.058 0.000 0.818 727 E CB -0.252 29.399 29.700 -0.082 0.000 0.758 727 E HN 0.187 nan 8.360 nan 0.000 0.467 728 V N 1.148 121.002 119.914 -0.100 0.000 2.255 728 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 728 V C 2.254 178.333 176.094 -0.025 0.000 1.051 728 V CA 2.349 64.605 62.300 -0.073 0.000 1.018 728 V CB -0.492 31.279 31.823 -0.085 0.000 0.641 728 V HN 0.268 nan 8.190 nan 0.000 0.445 729 K N -0.430 119.978 120.400 0.013 0.000 2.103 729 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 729 K C 2.413 179.025 176.600 0.020 0.000 1.048 729 K CA 1.600 57.883 56.287 -0.007 0.000 0.930 729 K CB -0.265 32.247 32.500 0.020 0.000 0.716 729 K HN 0.303 nan 8.250 nan 0.000 0.444 730 R N 0.851 121.376 120.500 0.041 0.000 2.081 730 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 730 R C 2.183 178.552 176.300 0.115 0.000 1.131 730 R CA 1.379 57.546 56.100 0.113 0.000 0.960 730 R CB 0.112 30.460 30.300 0.079 0.000 0.856 730 R HN 0.176 nan 8.270 nan 0.000 0.436 731 Q N 0.250 120.077 119.800 0.045 0.000 2.167 731 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 731 Q C 2.194 178.201 176.000 0.011 0.000 0.970 731 Q CA 1.131 56.955 55.803 0.034 0.000 0.855 731 Q CB -0.063 28.694 28.738 0.033 0.000 0.911 731 Q HN 0.467 nan 8.270 nan 0.000 0.438 732 I N 0.192 120.738 120.570 -0.041 0.000 2.208 732 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 732 I C 2.369 178.494 176.117 0.015 0.000 1.097 732 I CA 1.372 62.603 61.300 -0.114 0.000 1.363 732 I CB -0.456 37.362 38.000 -0.304 0.000 1.051 732 I HN 0.129 nan 8.210 nan 0.000 0.413 733 Y N 1.573 121.838 120.300 -0.058 0.000 2.145 733 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 733 Y C 2.376 178.317 175.900 0.069 0.000 1.145 733 Y CA 1.476 59.575 58.100 -0.001 0.000 1.148 733 Y CB -0.839 37.612 38.460 -0.014 0.000 0.981 733 Y HN -0.107 nan 8.280 nan 0.000 0.507 734 V N 0.930 120.797 119.914 -0.079 0.000 2.332 734 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 734 V C 2.766 178.877 176.094 0.028 0.000 1.055 734 V CA 1.927 64.145 62.300 -0.137 0.000 1.038 734 V CB -1.678 30.108 31.823 -0.063 0.000 0.651 734 V HN 0.595 nan 8.190 nan 0.000 0.450 735 A N -0.093 122.748 122.820 0.035 0.000 1.873 735 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 735 A C 2.433 180.043 177.584 0.044 0.000 1.186 735 A CA 1.972 54.046 52.037 0.062 0.000 0.616 735 A CB -0.815 18.134 19.000 -0.084 0.000 0.823 735 A HN 0.559 nan 8.150 nan 0.000 0.442 736 A N -1.026 121.805 122.820 0.019 0.000 1.902 736 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 736 A C 2.048 179.687 177.584 0.091 0.000 1.181 736 A CA 1.694 53.764 52.037 0.055 0.000 0.623 736 A CB -0.735 18.320 19.000 0.091 0.000 0.818 736 A HN 0.791 nan 8.150 nan 0.000 0.443 737 F N 1.487 121.421 119.950 -0.028 0.000 2.134 737 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 737 F C 2.292 178.068 175.800 -0.039 0.000 1.097 737 F CA 2.252 60.220 58.000 -0.053 0.000 1.264 737 F CB -0.832 38.046 39.000 -0.204 0.000 1.001 737 F HN 0.182 nan 8.300 nan 0.000 0.479 738 T N 0.308 114.657 114.554 -0.342 0.000 2.777 738 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 738 T C 2.221 176.768 174.700 -0.255 0.000 1.040 738 T CA 1.551 63.398 62.100 -0.423 0.000 1.141 738 T CB -0.666 68.154 68.868 -0.080 0.000 0.868 738 T HN 0.147 nan 8.240 nan 0.000 0.444 739 V N 1.650 121.550 119.914 -0.023 0.000 2.343 739 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 739 V C 2.650 178.777 176.094 0.054 0.000 1.051 739 V CA 1.872 64.234 62.300 0.104 0.000 1.036 739 V CB -0.670 31.244 31.823 0.152 0.000 0.654 739 V HN 0.392 nan 8.190 nan 0.000 0.451 740 Q N 0.513 120.286 119.800 -0.045 0.000 2.119 740 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 740 Q C 2.070 177.967 176.000 -0.171 0.000 0.972 740 Q CA 2.044 57.820 55.803 -0.045 0.000 0.847 740 Q CB -0.485 28.247 28.738 -0.009 0.000 0.903 740 Q HN 0.589 nan 8.270 nan 0.000 0.433 741 A N 0.140 122.722 122.820 -0.397 0.000 1.930 741 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 741 A C 2.262 179.633 177.584 -0.355 0.000 1.175 741 A CA 1.547 53.316 52.037 -0.446 0.000 0.627 741 A CB -1.027 17.489 19.000 -0.808 0.000 0.815 741 A HN 0.514 nan 8.150 nan 0.000 0.443 742 A N 0.018 122.609 122.820 -0.382 0.000 1.898 742 A HA 0.194 4.514 4.320 -0.001 0.000 0.216 742 A C 2.512 179.918 177.584 -0.296 0.000 1.181 742 A CA 1.948 53.716 52.037 -0.449 0.000 0.620 742 A CB -1.073 17.423 19.000 -0.840 0.000 0.819 742 A HN 1.046 nan 8.150 nan 0.000 0.442 743 A N -0.000 122.732 122.820 -0.147 0.000 1.917 743 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 743 A C 1.871 179.276 177.584 -0.298 0.000 1.182 743 A CA 1.819 53.642 52.037 -0.357 0.000 0.633 743 A CB -0.618 18.297 19.000 -0.142 0.000 0.819 743 A HN 0.649 nan 8.150 nan 0.000 0.448 744 E N -0.704 119.375 120.200 -0.203 0.000 2.338 744 E HA -0.108 4.242 4.350 -0.001 0.000 0.197 744 E C 2.002 178.500 176.600 -0.171 0.000 1.007 744 E CA 1.154 57.460 56.400 -0.157 0.000 0.849 744 E CB -0.279 29.354 29.700 -0.112 0.000 0.774 744 E HN 0.888 nan 8.360 nan 0.000 0.506 745 T N -1.144 113.276 114.554 -0.224 0.000 3.007 745 T HA -0.053 4.297 4.350 -0.001 0.000 0.270 745 T C 1.678 176.240 174.700 -0.229 0.000 1.107 745 T CA 0.602 62.577 62.100 -0.208 0.000 1.118 745 T CB -0.075 68.659 68.868 -0.224 0.000 0.889 745 T HN 0.106 nan 8.240 nan 0.000 0.506 746 L N 0.861 121.900 121.223 -0.307 0.000 2.585 746 L HA 0.288 4.628 4.340 -0.001 0.000 0.226 746 L C 1.103 177.916 176.870 -0.095 0.000 1.113 746 L CA -0.392 54.223 54.840 -0.374 0.000 0.876 746 L CB -0.090 41.614 42.059 -0.592 0.000 1.072 746 L HN 0.144 nan 8.230 nan 0.000 0.468 747 S N 0.175 115.823 115.700 -0.087 0.000 2.589 747 S HA 0.043 4.513 4.470 -0.001 0.000 0.265 747 S C 0.345 174.961 174.600 0.026 0.000 1.342 747 S CA -0.456 57.734 58.200 -0.016 0.000 1.005 747 S CB 0.420 63.597 63.200 -0.039 0.000 0.909 747 S HN 0.196 nan 8.310 nan 0.000 0.555 748 E N 0.868 121.087 120.200 0.032 0.000 2.502 748 E HA -0.030 4.320 4.350 -0.001 0.000 0.261 748 E C 1.240 177.845 176.600 0.008 0.000 0.974 748 E CA -0.051 56.365 56.400 0.026 0.000 0.936 748 E CB 0.403 30.113 29.700 0.016 0.000 0.926 748 E HN 0.528 nan 8.360 nan 0.000 0.459 749 V N 0.231 120.149 119.914 0.007 0.000 3.041 749 V HA 0.209 4.329 4.120 -0.001 0.000 0.260 749 V C 0.584 176.672 176.094 -0.010 0.000 1.105 749 V CA 1.253 63.550 62.300 -0.005 0.000 1.125 749 V CB -0.632 31.189 31.823 -0.003 0.000 0.730 749 V HN 0.657 nan 8.190 nan 0.000 0.479 750 A N 0.000 122.817 122.820 -0.005 0.000 2.254 750 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 750 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 750 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 750 A HN 0.000 nan 8.150 nan 0.000 0.486