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 3otn_1_B DATA FIRST_RESID 36 DATA SEQUENCE KLTSKESALA LTNSAYLKNT VFNKXTPGWG CNTILLLEYX TGKATSENSQ DATA SEQUENCE SNYKDFQDLL VSDRSLYIED WWQDCYAGIA NCNLALQKLG EFENLDASLV DATA SEQUENCE NGYXAEVKFX RALYYFYLVR IFGDVPKITT VQSELGELQV SRAPVKEIYD DATA SEQUENCE EIIIPDLLEA EQSDLAFSDH TGRVSXGAVK ALLADVYLTY AGYPLQGGKS DATA SEQUENCE YYAESAKRSL EVIKSNEYTL FTDYESLRLP SQNNKGEFIY QVQFSLNKRH DATA SEQUENCE NESVRIFLPS RSGISAYDLE YGSLIPTKEF VESFEKGDKR TEEKQYFFTN DATA SEQUENCE YKGHPSKFSP GAAELEFXDL NGYYIYKFFD QVAVDNTAKS DLNWSVYRYT DATA SEQUENCE DVLLXYAEAQ VNADGTPNQQ SIDIVNQIRG RAGLAPFKQT NASAFLEEVW DATA SEQUENCE DQRYFDLCYE NKXWFDXLRT RKIRDDKSGE YVDFIGYKTN WGKVYTETQL DATA SEQUENCE LFPIPLSERQ ANPNLTQNQG Y 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.615 176.600 0.026 0.000 0.988 36 K CA 0.000 56.298 56.287 0.019 0.000 0.838 36 K CB 0.000 32.509 32.500 0.015 0.000 1.064 37 L N 2.350 123.592 121.223 0.032 0.000 2.456 37 L HA 0.265 4.606 4.340 0.001 0.000 0.272 37 L C 1.526 178.432 176.870 0.059 0.000 1.189 37 L CA 0.250 55.116 54.840 0.044 0.000 0.846 37 L CB 0.814 42.905 42.059 0.053 0.000 1.111 37 L HN 0.534 nan 8.230 nan 0.000 0.475 38 T N -1.357 113.235 114.554 0.063 0.000 2.766 38 T HA 0.052 4.402 4.350 0.001 0.000 0.295 38 T C 1.326 176.106 174.700 0.132 0.000 1.024 38 T CA -0.246 61.903 62.100 0.081 0.000 1.018 38 T CB 1.121 70.028 68.868 0.066 0.000 1.002 38 T HN 0.743 nan 8.240 nan 0.000 0.532 39 S N 0.519 116.321 115.700 0.170 0.000 2.359 39 S HA -0.206 4.264 4.470 0.001 0.000 0.224 39 S C 1.950 176.677 174.600 0.211 0.000 1.035 39 S CA 1.187 59.577 58.200 0.316 0.000 1.018 39 S CB -0.672 62.723 63.200 0.324 0.000 0.876 39 S HN 0.821 nan 8.310 nan 0.000 0.448 40 K N 1.240 121.710 120.400 0.117 0.000 2.057 40 K HA -0.127 4.193 4.320 0.001 0.000 0.207 40 K C 2.243 178.875 176.600 0.053 0.000 1.049 40 K CA 1.617 57.951 56.287 0.080 0.000 0.931 40 K CB -0.209 32.340 32.500 0.082 0.000 0.714 40 K HN 0.566 nan 8.250 nan 0.000 0.440 41 E N -0.131 120.104 120.200 0.057 0.000 2.077 41 E HA -0.175 4.176 4.350 0.001 0.000 0.193 41 E C 2.050 178.665 176.600 0.025 0.000 0.989 41 E CA 1.316 57.734 56.400 0.030 0.000 0.800 41 E CB -0.060 29.662 29.700 0.036 0.000 0.746 41 E HN 0.225 nan 8.360 nan 0.000 0.452 42 S N 0.197 115.953 115.700 0.093 0.000 2.368 42 S HA -0.161 4.310 4.470 0.001 0.000 0.225 42 S C 2.076 176.725 174.600 0.082 0.000 1.030 42 S CA 1.167 59.459 58.200 0.154 0.000 0.999 42 S CB -0.156 63.230 63.200 0.309 0.000 0.844 42 S HN 0.335 nan 8.310 nan 0.000 0.459 43 A N 1.228 123.986 122.820 -0.103 0.000 1.902 43 A HA 0.017 4.338 4.320 0.001 0.000 0.217 43 A C 2.138 179.464 177.584 -0.430 0.000 1.181 43 A CA 1.606 53.393 52.037 -0.416 0.000 0.623 43 A CB -0.884 17.742 19.000 -0.623 0.000 0.818 43 A HN 0.560 nan 8.150 nan 0.000 0.443 44 L N -0.318 120.672 121.223 -0.388 0.000 2.141 44 L HA -0.013 4.327 4.340 0.001 0.000 0.209 44 L C 2.610 179.305 176.870 -0.291 0.000 1.094 44 L CA 1.974 56.511 54.840 -0.505 0.000 0.763 44 L CB -0.732 41.176 42.059 -0.251 0.000 0.908 44 L HN 0.341 nan 8.230 nan 0.000 0.437 45 A N -0.716 122.014 122.820 -0.150 0.000 1.930 45 A HA -0.132 4.189 4.320 0.001 0.000 0.217 45 A C 2.241 179.792 177.584 -0.057 0.000 1.175 45 A CA 1.755 53.746 52.037 -0.076 0.000 0.627 45 A CB -0.755 18.231 19.000 -0.023 0.000 0.815 45 A HN 0.474 nan 8.150 nan 0.000 0.443 46 L N -0.706 120.483 121.223 -0.057 0.000 2.046 46 L HA -0.161 4.179 4.340 0.001 0.000 0.208 46 L C 2.800 179.656 176.870 -0.023 0.000 1.077 46 L CA 1.812 56.644 54.840 -0.012 0.000 0.747 46 L CB -0.810 41.266 42.059 0.030 0.000 0.896 46 L HN 0.344 nan 8.230 nan 0.000 0.432 47 T N -0.767 113.713 114.554 -0.124 0.000 2.777 47 T HA -0.117 4.234 4.350 0.001 0.000 0.266 47 T C 1.683 176.452 174.700 0.115 0.000 1.040 47 T CA 1.266 63.329 62.100 -0.061 0.000 1.141 47 T CB -0.269 68.405 68.868 -0.323 0.000 0.868 47 T HN 0.265 nan 8.240 nan 0.000 0.444 48 N N 1.545 120.251 118.700 0.011 0.000 2.289 48 N HA -0.085 4.656 4.740 0.001 0.000 0.184 48 N C 2.165 177.771 175.510 0.161 0.000 1.016 48 N CA 1.332 54.413 53.050 0.053 0.000 0.872 48 N CB -0.529 37.899 38.487 -0.098 0.000 0.973 48 N HN 0.552 nan 8.380 nan 0.000 0.433 49 S N 0.303 116.062 115.700 0.099 0.000 2.399 49 S HA -0.041 4.429 4.470 0.001 0.000 0.231 49 S C 2.038 176.724 174.600 0.145 0.000 1.022 49 S CA 1.033 59.288 58.200 0.092 0.000 0.983 49 S CB -0.278 62.952 63.200 0.050 0.000 0.803 49 S HN 0.314 nan 8.310 nan 0.000 0.480 50 A N 0.314 123.249 122.820 0.192 0.000 2.015 50 A HA 0.077 4.398 4.320 0.001 0.000 0.219 50 A C 1.835 179.559 177.584 0.233 0.000 1.163 50 A CA 1.149 53.300 52.037 0.190 0.000 0.646 50 A CB -0.955 18.112 19.000 0.111 0.000 0.806 50 A HN 0.673 nan 8.150 nan 0.000 0.448 51 Y N -0.112 120.278 120.300 0.151 0.000 2.516 51 Y HA 0.084 4.635 4.550 0.001 0.000 0.291 51 Y C 1.944 177.917 175.900 0.120 0.000 1.131 51 Y CA 0.388 58.589 58.100 0.167 0.000 1.281 51 Y CB -0.430 38.100 38.460 0.117 0.000 1.013 51 Y HN 0.185 nan 8.280 nan 0.000 0.554 52 L N -0.237 121.115 121.223 0.216 0.000 2.046 52 L HA -0.219 4.121 4.340 0.001 0.000 0.208 52 L C 1.846 178.732 176.870 0.026 0.000 1.077 52 L CA 1.326 56.217 54.840 0.085 0.000 0.747 52 L CB -0.309 41.770 42.059 0.033 0.000 0.896 52 L HN 0.027 nan 8.230 nan 0.000 0.432 53 K N 0.117 120.536 120.400 0.031 0.000 2.476 53 K HA 0.040 4.361 4.320 0.001 0.000 0.196 53 K C 1.106 177.661 176.600 -0.074 0.000 1.025 53 K CA 0.120 56.346 56.287 -0.101 0.000 1.138 53 K CB -0.264 32.049 32.500 -0.312 0.000 0.860 53 K HN 0.227 nan 8.250 nan 0.000 0.515 54 N N 0.739 119.482 118.700 0.072 0.000 2.519 54 N HA -0.116 4.625 4.740 0.001 0.000 0.186 54 N C 1.472 176.877 175.510 -0.176 0.000 1.062 54 N CA 1.320 54.383 53.050 0.023 0.000 0.910 54 N CB -0.397 38.266 38.487 0.293 0.000 0.958 54 N HN 0.349 nan 8.380 nan 0.000 0.445 55 T N -2.346 112.087 114.554 -0.203 0.000 2.778 55 T HA -0.153 4.197 4.350 0.001 0.000 0.269 55 T C 1.968 176.439 174.700 -0.382 0.000 1.050 55 T CA 0.999 62.953 62.100 -0.243 0.000 1.137 55 T CB -0.854 67.894 68.868 -0.200 0.000 0.860 55 T HN 0.034 nan 8.240 nan 0.000 0.468 56 V N 0.635 120.187 119.914 -0.603 0.000 2.469 56 V HA -0.090 4.031 4.120 0.001 0.000 0.251 56 V C 2.011 177.489 176.094 -1.027 0.000 1.064 56 V CA 1.555 63.331 62.300 -0.874 0.000 1.066 56 V CB -0.947 30.289 31.823 -0.978 0.000 0.667 56 V HN 0.561 nan 8.190 nan 0.000 0.461 57 F N 0.194 119.888 119.950 -0.427 0.000 2.502 57 F HA 0.212 4.739 4.527 0.001 0.000 0.298 57 F C 1.131 176.808 175.800 -0.205 0.000 1.111 57 F CA 0.558 58.409 58.000 -0.248 0.000 1.445 57 F CB -0.254 38.733 39.000 -0.022 0.000 1.081 57 F HN 0.318 nan 8.300 nan 0.000 0.558 58 N N 0.730 119.327 118.700 -0.172 0.000 2.875 58 N HA 0.160 4.900 4.740 0.001 0.000 0.253 58 N C -1.195 174.212 175.510 -0.171 0.000 1.296 58 N CA -0.279 52.593 53.050 -0.297 0.000 0.816 58 N CB 0.881 39.103 38.487 -0.442 0.000 1.504 58 N HN 0.365 nan 8.380 nan 0.000 0.582 62 P HA 0.567 nan 4.420 nan 0.000 0.268 62 P C 0.672 177.943 177.300 -0.049 0.000 1.205 62 P CA 1.546 64.614 63.100 -0.053 0.000 0.771 62 P CB 0.127 31.795 31.700 -0.054 0.000 0.858 63 G N 0.922 109.712 108.800 -0.015 0.000 2.422 63 G HA2 0.016 3.976 3.960 0.001 0.000 0.607 63 G HA3 0.016 3.976 3.960 0.001 0.000 0.607 63 G C -2.181 172.757 174.900 0.063 0.000 1.270 63 G CA -0.751 44.364 45.100 0.025 0.000 0.992 63 G HN 0.586 nan 8.290 nan 0.000 0.499 64 W N 0.744 121.960 121.300 -0.139 0.000 2.600 64 W HA 0.556 5.217 4.660 0.001 0.000 0.325 64 W C 0.940 177.218 176.519 -0.402 0.000 1.034 64 W CA 0.378 57.591 57.345 -0.220 0.000 1.226 64 W CB 1.420 30.827 29.460 -0.088 0.000 1.379 64 W HN 2.417 nan 8.180 nan 0.000 0.466 65 G N 2.990 110.874 108.800 -1.526 0.000 2.179 65 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 65 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 65 G C -0.246 174.212 174.900 -0.736 0.000 1.010 65 G CA 0.198 44.253 45.100 -1.741 0.000 0.736 65 G HN 0.676 nan 8.290 nan 0.000 0.513 66 C N 0.554 119.581 119.300 -0.454 0.000 2.341 66 C HA 0.812 5.272 4.460 0.001 0.000 0.338 66 C C 0.402 175.283 174.990 -0.182 0.000 1.257 66 C CA -0.926 58.021 59.018 -0.119 0.000 1.883 66 C CB 1.178 28.945 27.740 0.045 0.000 2.334 66 C HN 0.634 nan 8.230 nan 0.000 0.524 67 N N 0.311 118.887 118.700 -0.207 0.000 2.405 67 N HA 0.166 4.906 4.740 0.001 0.000 0.274 67 N C 0.748 176.023 175.510 -0.391 0.000 1.170 67 N CA -0.049 52.813 53.050 -0.313 0.000 0.848 67 N CB 1.969 40.196 38.487 -0.434 0.000 1.629 67 N HN 0.698 nan 8.380 nan 0.000 0.481 68 T N 0.211 114.584 114.554 -0.301 0.000 2.822 68 T HA -0.178 4.173 4.350 0.001 0.000 0.270 68 T C 1.917 176.560 174.700 -0.095 0.000 1.064 68 T CA 1.612 63.572 62.100 -0.235 0.000 1.131 68 T CB -0.594 67.915 68.868 -0.600 0.000 0.858 68 T HN 0.660 nan 8.240 nan 0.000 0.483 69 I N -0.771 119.628 120.570 -0.285 0.000 2.614 69 I HA 0.042 4.213 4.170 0.001 0.000 0.258 69 I C 2.154 178.029 176.117 -0.404 0.000 1.189 69 I CA 0.977 62.148 61.300 -0.215 0.000 1.462 69 I CB -0.678 37.079 38.000 -0.405 0.000 1.092 69 I HN 0.168 nan 8.210 nan 0.000 0.442 70 L N 0.423 121.187 121.223 -0.764 0.000 2.141 70 L HA -0.152 4.188 4.340 0.001 0.000 0.209 70 L C 2.603 178.757 176.870 -1.193 0.000 1.094 70 L CA 0.764 54.886 54.840 -1.196 0.000 0.763 70 L CB -0.643 40.423 42.059 -1.654 0.000 0.908 70 L HN 0.330 nan 8.230 nan 0.000 0.437 71 L N 0.210 120.846 121.223 -0.979 0.000 2.043 71 L HA -0.213 4.128 4.340 0.001 0.000 0.212 71 L C 2.119 178.594 176.870 -0.657 0.000 1.075 71 L CA 1.862 56.238 54.840 -0.774 0.000 0.752 71 L CB -0.318 41.422 42.059 -0.532 0.000 0.891 71 L HN 0.171 nan 8.230 nan 0.000 0.432 72 L N -1.123 119.814 121.223 -0.477 0.000 2.591 72 L HA 0.055 4.396 4.340 0.001 0.000 0.228 72 L C 1.777 178.484 176.870 -0.271 0.000 1.133 72 L CA 0.020 54.633 54.840 -0.379 0.000 0.880 72 L CB -0.327 41.549 42.059 -0.306 0.000 1.033 72 L HN 0.248 nan 8.230 nan 0.000 0.450 73 E N -1.331 118.693 120.200 -0.294 0.000 2.434 73 E HA 0.105 4.456 4.350 0.001 0.000 0.207 73 E C 0.288 176.887 176.600 -0.002 0.000 0.929 73 E CA 0.094 56.430 56.400 -0.106 0.000 1.001 73 E CB 0.380 30.058 29.700 -0.037 0.000 1.016 73 E HN 0.153 nan 8.360 nan 0.000 0.502 77 G N 2.299 111.358 108.800 0.432 0.000 2.179 77 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 77 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 77 G C 0.618 175.799 174.900 0.468 0.000 0.977 77 G CA 0.579 46.015 45.100 0.559 0.000 0.641 77 G HN 0.685 nan 8.290 nan 0.000 0.533 78 K N -0.163 120.435 120.400 0.331 0.000 2.373 78 K HA 0.673 4.993 4.320 0.001 0.000 0.202 78 K C 0.645 177.507 176.600 0.436 0.000 1.025 78 K CA 0.746 57.208 56.287 0.292 0.000 1.115 78 K CB 1.141 33.585 32.500 -0.094 0.000 0.858 78 K HN 1.052 nan 8.250 nan 0.000 0.525 79 A N 0.925 123.980 122.820 0.393 0.000 2.475 79 A HA 0.690 5.011 4.320 0.001 0.000 0.301 79 A C -0.107 177.447 177.584 -0.049 0.000 1.059 79 A CA -0.426 51.764 52.037 0.254 0.000 0.710 79 A CB 1.380 20.550 19.000 0.282 0.000 1.288 79 A HN 0.158 nan 8.150 nan 0.000 0.408 80 T N -1.776 112.623 114.554 -0.257 0.000 2.693 80 T HA 0.842 5.193 4.350 0.001 0.000 0.278 80 T C -0.172 174.162 174.700 -0.611 0.000 0.994 80 T CA -0.280 61.306 62.100 -0.856 0.000 1.033 80 T CB 1.409 70.108 68.868 -0.283 0.000 1.342 80 T HN 1.554 nan 8.240 nan 0.000 0.538 81 S N -1.440 113.946 115.700 -0.523 0.000 2.541 81 S HA 0.406 4.877 4.470 0.001 0.000 0.280 81 S C 0.075 174.678 174.600 0.004 0.000 1.112 81 S CA -0.613 57.492 58.200 -0.157 0.000 0.925 81 S CB 1.848 64.983 63.200 -0.108 0.000 1.067 81 S HN 0.767 nan 8.310 nan 0.000 0.479 82 E N 1.599 121.849 120.200 0.084 0.000 2.385 82 E HA 0.051 4.402 4.350 0.001 0.000 0.194 82 E C -0.078 176.621 176.600 0.166 0.000 1.013 82 E CA 0.015 56.495 56.400 0.134 0.000 0.866 82 E CB 0.129 29.935 29.700 0.176 0.000 0.832 82 E HN 0.500 nan 8.360 nan 0.000 0.500 83 N N 0.902 119.710 118.700 0.180 0.000 2.401 83 N HA -0.032 4.708 4.740 0.001 0.000 0.255 83 N C 0.786 176.422 175.510 0.210 0.000 1.110 83 N CA 0.022 53.231 53.050 0.266 0.000 0.949 83 N CB 1.035 39.647 38.487 0.208 0.000 1.110 83 N HN -0.065 nan 8.380 nan 0.000 0.490 84 S N 3.021 118.836 115.700 0.191 0.000 2.419 84 S HA -0.124 4.347 4.470 0.001 0.000 0.233 84 S C 1.074 175.752 174.600 0.130 0.000 1.016 84 S CA 0.772 59.047 58.200 0.126 0.000 0.974 84 S CB -0.066 63.181 63.200 0.078 0.000 0.786 84 S HN 0.600 nan 8.310 nan 0.000 0.492 85 Q N 1.466 121.377 119.800 0.184 0.000 2.403 85 Q HA 0.178 4.518 4.340 0.001 0.000 0.203 85 Q C 1.760 177.852 176.000 0.153 0.000 0.932 85 Q CA 0.843 56.743 55.803 0.162 0.000 0.945 85 Q CB -0.023 28.854 28.738 0.231 0.000 1.045 85 Q HN 0.850 nan 8.270 nan 0.000 0.511 86 S N -0.318 115.499 115.700 0.195 0.000 2.575 86 S HA 0.023 4.493 4.470 0.001 0.000 0.215 86 S C 0.834 175.665 174.600 0.385 0.000 0.966 86 S CA 0.245 58.614 58.200 0.282 0.000 0.911 86 S CB 0.031 63.428 63.200 0.327 0.000 0.780 86 S HN 0.332 nan 8.310 nan 0.000 0.514 87 N N -0.100 118.746 118.700 0.243 0.000 2.828 87 N HA -0.270 4.470 4.740 0.001 0.000 0.248 87 N C 0.178 175.903 175.510 0.358 0.000 1.044 87 N CA 1.020 54.213 53.050 0.238 0.000 0.851 87 N CB -2.381 36.229 38.487 0.205 0.000 1.136 87 N HN 0.612 nan 8.380 nan 0.000 0.572 88 Y N 1.029 121.372 120.300 0.072 0.000 2.193 88 Y HA -0.248 4.302 4.550 0.001 0.000 0.285 88 Y C 2.395 178.241 175.900 -0.089 0.000 1.166 88 Y CA 2.635 60.540 58.100 -0.325 0.000 1.181 88 Y CB -0.745 37.291 38.460 -0.708 0.000 0.976 88 Y HN 0.199 nan 8.280 nan 0.000 0.520 89 K N 0.290 120.536 120.400 -0.257 0.000 2.103 89 K HA -0.190 4.130 4.320 0.001 0.000 0.207 89 K C 1.754 178.163 176.600 -0.319 0.000 1.048 89 K CA 1.987 58.063 56.287 -0.353 0.000 0.930 89 K CB -0.880 31.516 32.500 -0.175 0.000 0.716 89 K HN 0.604 nan 8.250 nan 0.000 0.444 90 D N -0.505 119.754 120.400 -0.235 0.000 2.133 90 D HA -0.090 4.550 4.640 0.001 0.000 0.195 90 D C 1.655 177.713 176.300 -0.404 0.000 0.997 90 D CA 1.666 55.459 54.000 -0.344 0.000 0.840 90 D CB -0.300 40.194 40.800 -0.509 0.000 0.947 90 D HN 0.493 nan 8.370 nan 0.000 0.452 91 F N 0.426 120.233 119.950 -0.239 0.000 2.149 91 F HA 0.003 4.530 4.527 0.001 0.000 0.294 91 F C 2.634 178.240 175.800 -0.323 0.000 1.095 91 F CA 0.542 58.430 58.000 -0.186 0.000 1.276 91 F CB -0.629 38.340 39.000 -0.052 0.000 1.023 91 F HN -0.099 nan 8.300 nan 0.000 0.480 92 Q N 0.428 119.880 119.800 -0.580 0.000 2.096 92 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 92 Q C 0.940 176.788 176.000 -0.252 0.000 0.982 92 Q CA 1.863 57.286 55.803 -0.634 0.000 0.850 92 Q CB -0.107 27.929 28.738 -1.170 0.000 0.901 92 Q HN 0.281 nan 8.270 nan 0.000 0.422 93 D N -0.321 119.941 120.400 -0.230 0.000 2.340 93 D HA 0.016 4.657 4.640 0.001 0.000 0.220 93 D C 0.021 176.289 176.300 -0.053 0.000 1.039 93 D CA 0.082 54.014 54.000 -0.114 0.000 0.866 93 D CB 0.251 40.974 40.800 -0.128 0.000 0.913 93 D HN 0.151 nan 8.370 nan 0.000 0.523 94 L N 0.092 121.290 121.223 -0.042 0.000 3.739 94 L HA -0.229 4.112 4.340 0.001 0.000 0.442 94 L C 0.444 177.288 176.870 -0.043 0.000 1.241 94 L CA 0.503 55.329 54.840 -0.023 0.000 0.819 94 L CB -1.453 40.624 42.059 0.030 0.000 1.679 94 L HN 0.199 nan 8.230 nan 0.000 0.889 95 L N -1.559 119.611 121.223 -0.089 0.000 3.066 95 L HA 0.255 4.596 4.340 0.001 0.000 0.265 95 L C 0.605 177.410 176.870 -0.109 0.000 1.232 95 L CA -0.570 54.222 54.840 -0.081 0.000 1.031 95 L CB 0.561 42.564 42.059 -0.093 0.000 1.379 95 L HN 0.014 nan 8.230 nan 0.000 0.563 96 V N 0.743 120.585 119.914 -0.121 0.000 2.694 96 V HA 0.065 4.186 4.120 0.001 0.000 0.306 96 V C 0.745 176.858 176.094 0.032 0.000 1.054 96 V CA 0.378 62.581 62.300 -0.162 0.000 1.161 96 V CB 0.942 32.709 31.823 -0.093 0.000 0.916 96 V HN 0.592 nan 8.190 nan 0.000 0.490 97 S N 1.545 117.196 115.700 -0.083 0.000 2.685 97 S HA 0.408 4.879 4.470 0.001 0.000 0.282 97 S C 0.446 174.964 174.600 -0.136 0.000 1.159 97 S CA -0.170 58.011 58.200 -0.033 0.000 0.833 97 S CB 1.765 64.948 63.200 -0.027 0.000 1.151 97 S HN 0.739 nan 8.310 nan 0.000 0.485 98 D N 0.312 120.649 120.400 -0.106 0.000 2.351 98 D HA -0.099 4.542 4.640 0.001 0.000 0.216 98 D C 1.212 177.452 176.300 -0.100 0.000 0.968 98 D CA 0.743 54.671 54.000 -0.119 0.000 0.899 98 D CB -0.347 40.398 40.800 -0.091 0.000 0.907 98 D HN 0.588 nan 8.370 nan 0.000 0.514 99 R N 0.061 120.507 120.500 -0.090 0.000 2.317 99 R HA 0.232 4.572 4.340 0.001 0.000 0.208 99 R C 0.354 176.591 176.300 -0.104 0.000 0.914 99 R CA -0.167 55.880 56.100 -0.088 0.000 1.060 99 R CB 0.292 30.547 30.300 -0.076 0.000 1.015 99 R HN -0.030 nan 8.270 nan 0.000 0.498 100 S N 1.057 116.684 115.700 -0.122 0.000 2.584 100 S HA 0.143 4.613 4.470 0.001 0.000 0.270 100 S C 0.591 175.119 174.600 -0.120 0.000 1.346 100 S CA -0.345 57.767 58.200 -0.146 0.000 1.018 100 S CB 0.682 63.749 63.200 -0.222 0.000 0.899 100 S HN 0.135 nan 8.310 nan 0.000 0.542 101 L N 1.672 122.781 121.223 -0.191 0.000 2.476 101 L HA 0.174 4.514 4.340 0.001 0.000 0.255 101 L C 0.634 177.264 176.870 -0.400 0.000 1.218 101 L CA -0.083 54.469 54.840 -0.480 0.000 0.819 101 L CB -0.246 41.214 42.059 -0.998 0.000 1.119 101 L HN 0.892 nan 8.230 nan 0.000 0.485 102 Y N -1.565 118.790 120.300 0.091 0.000 2.865 102 Y HA -0.393 4.157 4.550 0.001 0.000 0.480 102 Y C 1.702 177.765 175.900 0.271 0.000 1.252 102 Y CA 1.135 59.315 58.100 0.134 0.000 2.596 102 Y CB -1.932 36.589 38.460 0.102 0.000 0.917 102 Y HN 0.572 nan 8.280 nan 0.000 0.522 103 I N -1.081 119.687 120.570 0.329 0.000 2.194 103 I HA -0.229 3.941 4.170 0.001 0.000 0.246 103 I C 2.034 178.418 176.117 0.444 0.000 1.093 103 I CA 2.372 63.936 61.300 0.440 0.000 1.355 103 I CB -0.547 37.666 38.000 0.355 0.000 1.046 103 I HN 0.432 nan 8.210 nan 0.000 0.413 104 E N 1.626 121.957 120.200 0.217 0.000 2.077 104 E HA -0.205 4.145 4.350 0.001 0.000 0.193 104 E C 1.861 178.579 176.600 0.198 0.000 0.989 104 E CA 1.728 58.216 56.400 0.146 0.000 0.800 104 E CB -0.188 29.534 29.700 0.036 0.000 0.746 104 E HN 0.654 nan 8.360 nan 0.000 0.452 105 D N -0.079 120.416 120.400 0.159 0.000 2.097 105 D HA -0.159 4.481 4.640 0.001 0.000 0.197 105 D C 1.744 178.080 176.300 0.060 0.000 0.984 105 D CA 0.913 54.938 54.000 0.043 0.000 0.826 105 D CB -0.313 40.454 40.800 -0.055 0.000 0.973 105 D HN 0.273 nan 8.370 nan 0.000 0.460 106 W N 1.214 122.621 121.300 0.178 0.000 2.335 106 W HA -0.142 4.519 4.660 0.001 0.000 0.311 106 W C 2.493 179.179 176.519 0.278 0.000 1.213 106 W CA 0.487 57.966 57.345 0.224 0.000 1.274 106 W CB -0.595 29.070 29.460 0.341 0.000 1.148 106 W HN 0.128 nan 8.180 nan 0.000 0.498 107 W N 1.075 122.612 121.300 0.396 0.000 2.353 107 W HA -0.234 4.426 4.660 0.001 0.000 0.319 107 W C 1.952 178.540 176.519 0.115 0.000 1.207 107 W CA 2.081 59.516 57.345 0.150 0.000 1.291 107 W CB -0.844 28.552 29.460 -0.107 0.000 1.159 107 W HN 0.046 nan 8.180 nan 0.000 0.478 108 Q N -0.086 119.915 119.800 0.335 0.000 2.061 108 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 108 Q C 1.735 177.721 176.000 -0.023 0.000 0.984 108 Q CA 2.105 58.004 55.803 0.160 0.000 0.846 108 Q CB -0.370 28.429 28.738 0.102 0.000 0.902 108 Q HN 0.146 nan 8.270 nan 0.000 0.421 109 D N -0.396 119.945 120.400 -0.098 0.000 2.149 109 D HA -0.089 4.551 4.640 0.001 0.000 0.201 109 D C 1.906 177.964 176.300 -0.405 0.000 0.972 109 D CA 0.671 54.524 54.000 -0.246 0.000 0.835 109 D CB -0.345 40.270 40.800 -0.309 0.000 0.966 109 D HN 0.245 nan 8.370 nan 0.000 0.476 110 C N 0.318 119.403 119.300 -0.357 0.000 2.429 110 C HA -0.162 4.298 4.460 0.001 0.000 0.277 110 C C 2.502 177.037 174.990 -0.758 0.000 1.262 110 C CA 0.317 59.008 59.018 -0.544 0.000 1.733 110 C CB -1.113 26.455 27.740 -0.287 0.000 2.010 110 C HN 0.342 nan 8.230 nan 0.000 0.483 111 Y N 1.163 121.170 120.300 -0.488 0.000 2.263 111 Y HA -0.018 4.532 4.550 0.001 0.000 0.292 111 Y C 2.587 178.270 175.900 -0.361 0.000 1.130 111 Y CA 1.234 59.059 58.100 -0.458 0.000 1.179 111 Y CB -0.837 37.359 38.460 -0.441 0.000 0.998 111 Y HN 0.266 nan 8.280 nan 0.000 0.532 112 A N -0.017 122.680 122.820 -0.204 0.000 1.908 112 A HA -0.151 4.169 4.320 0.001 0.000 0.218 112 A C 2.602 180.002 177.584 -0.307 0.000 1.181 112 A CA 1.871 53.788 52.037 -0.199 0.000 0.627 112 A CB -1.503 17.392 19.000 -0.176 0.000 0.818 112 A HN 0.464 nan 8.150 nan 0.000 0.445 113 G N 0.011 108.453 108.800 -0.597 0.000 2.446 113 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 113 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 113 G C 1.528 176.133 174.900 -0.491 0.000 1.168 113 G CA 1.180 45.776 45.100 -0.840 0.000 0.771 113 G HN 0.480 nan 8.290 nan 0.000 0.551 114 I N 1.458 121.725 120.570 -0.506 0.000 2.208 114 I HA -0.205 3.966 4.170 0.001 0.000 0.245 114 I C 3.285 179.368 176.117 -0.057 0.000 1.097 114 I CA 1.083 62.263 61.300 -0.199 0.000 1.363 114 I CB -0.181 37.602 38.000 -0.361 0.000 1.051 114 I HN 0.246 nan 8.210 nan 0.000 0.413 115 A N 0.796 123.572 122.820 -0.073 0.000 1.902 115 A HA -0.217 4.104 4.320 0.001 0.000 0.217 115 A C 2.088 179.666 177.584 -0.009 0.000 1.181 115 A CA 1.882 53.908 52.037 -0.017 0.000 0.623 115 A CB -0.672 18.316 19.000 -0.021 0.000 0.818 115 A HN 0.430 nan 8.150 nan 0.000 0.443 116 N N 0.112 118.791 118.700 -0.035 0.000 2.084 116 N HA -0.156 4.584 4.740 0.001 0.000 0.190 116 N C 1.811 177.347 175.510 0.042 0.000 1.030 116 N CA 1.747 54.798 53.050 0.002 0.000 0.849 116 N CB -0.854 37.633 38.487 -0.001 0.000 1.012 116 N HN 0.544 nan 8.380 nan 0.000 0.423 117 C N 1.395 120.731 119.300 0.060 0.000 2.413 117 C HA -0.041 4.420 4.460 0.001 0.000 0.276 117 C C 2.465 177.503 174.990 0.081 0.000 1.236 117 C CA 0.308 59.381 59.018 0.091 0.000 1.735 117 C CB -1.216 26.600 27.740 0.126 0.000 2.031 117 C HN 0.468 nan 8.230 nan 0.000 0.474 118 N N 0.972 119.717 118.700 0.074 0.000 2.120 118 N HA -0.093 4.648 4.740 0.001 0.000 0.188 118 N C 1.500 177.048 175.510 0.063 0.000 1.024 118 N CA 0.949 54.043 53.050 0.073 0.000 0.852 118 N CB -0.692 37.840 38.487 0.075 0.000 1.003 118 N HN 0.343 nan 8.380 nan 0.000 0.424 119 L N 1.170 122.425 121.223 0.054 0.000 2.017 119 L HA 0.001 4.342 4.340 0.001 0.000 0.208 119 L C 2.094 179.004 176.870 0.067 0.000 1.073 119 L CA 1.478 56.349 54.840 0.052 0.000 0.745 119 L CB -1.065 41.017 42.059 0.039 0.000 0.894 119 L HN 0.141 nan 8.230 nan 0.000 0.432 120 A N -0.825 122.037 122.820 0.070 0.000 1.902 120 A HA -0.171 4.149 4.320 0.001 0.000 0.217 120 A C 2.278 179.920 177.584 0.096 0.000 1.181 120 A CA 1.944 54.030 52.037 0.082 0.000 0.623 120 A CB -0.802 18.242 19.000 0.073 0.000 0.818 120 A HN 0.486 nan 8.150 nan 0.000 0.443 121 L N -1.096 120.180 121.223 0.088 0.000 2.056 121 L HA -0.208 4.132 4.340 0.001 0.000 0.207 121 L C 2.880 179.805 176.870 0.093 0.000 1.078 121 L CA 1.628 56.521 54.840 0.089 0.000 0.749 121 L CB -0.506 41.600 42.059 0.078 0.000 0.901 121 L HN 0.576 nan 8.230 nan 0.000 0.433 122 Q N 0.294 120.143 119.800 0.082 0.000 2.030 122 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 122 Q C 2.207 178.264 176.000 0.096 0.000 0.986 122 Q CA 1.677 57.525 55.803 0.075 0.000 0.843 122 Q CB 0.148 28.921 28.738 0.058 0.000 0.904 122 Q HN 0.332 nan 8.270 nan 0.000 0.420 123 K N 0.240 120.709 120.400 0.115 0.000 2.057 123 K HA -0.092 4.228 4.320 0.001 0.000 0.206 123 K C 2.244 179.025 176.600 0.302 0.000 1.050 123 K CA 0.776 57.157 56.287 0.156 0.000 0.935 123 K CB -0.272 32.323 32.500 0.160 0.000 0.715 123 K HN 0.305 nan 8.250 nan 0.000 0.439 124 L N 0.422 121.817 121.223 0.287 0.000 2.079 124 L HA -0.127 4.213 4.340 0.001 0.000 0.210 124 L C 2.430 179.484 176.870 0.307 0.000 1.081 124 L CA 1.390 56.418 54.840 0.313 0.000 0.752 124 L CB -0.804 41.342 42.059 0.144 0.000 0.896 124 L HN 0.290 nan 8.230 nan 0.000 0.433 125 G N -0.781 108.137 108.800 0.196 0.000 2.535 125 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 125 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 125 G C 1.342 176.325 174.900 0.139 0.000 1.122 125 G CA 0.392 45.579 45.100 0.144 0.000 0.769 125 G HN 0.454 nan 8.290 nan 0.000 0.549 126 E N -0.852 119.439 120.200 0.153 0.000 2.447 126 E HA 0.141 4.492 4.350 0.001 0.000 0.195 126 E C -0.238 176.377 176.600 0.025 0.000 1.028 126 E CA -0.601 55.831 56.400 0.053 0.000 0.876 126 E CB 0.173 29.855 29.700 -0.030 0.000 0.885 126 E HN 0.366 nan 8.360 nan 0.000 0.500 127 F N 1.655 121.629 119.950 0.039 0.000 2.538 127 F HA 0.011 4.538 4.527 0.001 0.000 0.371 127 F C 1.447 177.266 175.800 0.032 0.000 1.087 127 F CA 0.641 58.665 58.000 0.040 0.000 1.250 127 F CB 0.655 39.689 39.000 0.057 0.000 1.110 127 F HN -0.067 nan 8.300 nan 0.000 0.570 128 E N 1.208 121.492 120.200 0.139 0.000 2.288 128 E HA -0.001 4.350 4.350 0.001 0.000 0.200 128 E C 1.181 177.839 176.600 0.096 0.000 0.880 128 E CA 0.169 56.624 56.400 0.091 0.000 0.971 128 E CB 0.159 29.882 29.700 0.038 0.000 0.954 128 E HN 0.486 nan 8.360 nan 0.000 0.489 129 N N 0.785 119.546 118.700 0.102 0.000 2.412 129 N HA 0.026 4.766 4.740 0.001 0.000 0.184 129 N C 0.061 175.630 175.510 0.099 0.000 1.101 129 N CA 0.137 53.238 53.050 0.084 0.000 0.881 129 N CB 0.358 38.884 38.487 0.065 0.000 0.969 129 N HN 0.063 nan 8.380 nan 0.000 0.459 130 L N 1.847 123.161 121.223 0.151 0.000 2.349 130 L HA 0.171 4.511 4.340 0.001 0.000 0.275 130 L C 0.052 176.953 176.870 0.052 0.000 1.115 130 L CA -0.669 54.238 54.840 0.112 0.000 0.820 130 L CB 0.441 42.585 42.059 0.141 0.000 1.135 130 L HN -0.008 nan 8.230 nan 0.000 0.445 131 D N 3.594 124.002 120.400 0.014 0.000 2.923 131 D HA -0.077 4.563 4.640 0.001 0.000 0.220 131 D C 1.145 177.425 176.300 -0.034 0.000 1.099 131 D CA 1.099 55.090 54.000 -0.015 0.000 0.807 131 D CB 1.001 41.778 40.800 -0.039 0.000 1.155 131 D HN 0.767 nan 8.370 nan 0.000 0.524 132 A N 3.344 126.153 122.820 -0.018 0.000 1.933 132 A HA -0.169 4.151 4.320 0.001 0.000 0.218 132 A C 2.239 179.794 177.584 -0.049 0.000 1.175 132 A CA 1.773 53.800 52.037 -0.018 0.000 0.628 132 A CB -0.640 18.359 19.000 -0.002 0.000 0.814 132 A HN 0.579 nan 8.150 nan 0.000 0.444 133 S N -0.903 114.758 115.700 -0.064 0.000 2.371 133 S HA -0.109 4.361 4.470 0.001 0.000 0.224 133 S C 1.923 176.430 174.600 -0.156 0.000 1.029 133 S CA 1.345 59.494 58.200 -0.084 0.000 0.978 133 S CB -0.434 62.724 63.200 -0.069 0.000 0.833 133 S HN 0.426 nan 8.310 nan 0.000 0.466 134 L N 1.812 122.909 121.223 -0.209 0.000 1.989 134 L HA -0.018 4.323 4.340 0.001 0.000 0.211 134 L C 2.364 178.902 176.870 -0.552 0.000 1.071 134 L CA 1.838 56.430 54.840 -0.412 0.000 0.749 134 L CB -0.838 41.005 42.059 -0.359 0.000 0.890 134 L HN 0.246 nan 8.230 nan 0.000 0.431 135 V N 0.236 119.979 119.914 -0.284 0.000 2.515 135 V HA -0.259 3.862 4.120 0.001 0.000 0.250 135 V C 2.461 178.523 176.094 -0.054 0.000 1.058 135 V CA 1.775 63.997 62.300 -0.130 0.000 1.064 135 V CB -1.033 30.765 31.823 -0.041 0.000 0.675 135 V HN 0.636 nan 8.190 nan 0.000 0.461 136 N N 1.126 119.783 118.700 -0.072 0.000 2.084 136 N HA -0.150 4.591 4.740 0.001 0.000 0.190 136 N C 1.950 177.442 175.510 -0.030 0.000 1.030 136 N CA 1.865 54.897 53.050 -0.031 0.000 0.849 136 N CB -0.214 38.252 38.487 -0.034 0.000 1.012 136 N HN 0.465 nan 8.380 nan 0.000 0.423 137 G N 0.272 109.015 108.800 -0.095 0.000 2.421 137 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 137 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 137 G C 0.594 175.529 174.900 0.058 0.000 1.171 137 G CA 0.483 45.544 45.100 -0.065 0.000 0.775 137 G HN 0.246 nan 8.290 nan 0.000 0.543 141 E N 0.548 120.797 120.200 0.081 0.000 2.077 141 E HA -0.106 4.245 4.350 0.001 0.000 0.193 141 E C 1.754 178.396 176.600 0.070 0.000 0.989 141 E CA 1.681 58.120 56.400 0.065 0.000 0.800 141 E CB -0.129 29.665 29.700 0.156 0.000 0.746 141 E HN 0.416 nan 8.360 nan 0.000 0.452 142 V N 1.496 121.461 119.914 0.086 0.000 2.453 142 V HA -0.218 3.903 4.120 0.001 0.000 0.247 142 V C 2.093 178.225 176.094 0.064 0.000 1.048 142 V CA 1.609 63.952 62.300 0.071 0.000 1.049 142 V CB -0.372 31.503 31.823 0.086 0.000 0.672 142 V HN 0.156 nan 8.190 nan 0.000 0.457 143 K N -0.523 119.918 120.400 0.068 0.000 2.057 143 K HA -0.085 4.236 4.320 0.001 0.000 0.207 143 K C 1.125 177.735 176.600 0.018 0.000 1.049 143 K CA 0.883 57.197 56.287 0.045 0.000 0.931 143 K CB -0.206 32.317 32.500 0.039 0.000 0.714 143 K HN 0.404 nan 8.250 nan 0.000 0.440 147 A N 1.694 124.473 122.820 -0.069 0.000 1.908 147 A HA -0.140 4.181 4.320 0.001 0.000 0.218 147 A C 1.868 179.377 177.584 -0.126 0.000 1.181 147 A CA 1.665 53.630 52.037 -0.120 0.000 0.627 147 A CB -0.549 18.298 19.000 -0.255 0.000 0.818 147 A HN 0.290 nan 8.150 nan 0.000 0.445 148 L N -1.497 119.524 121.223 -0.337 0.000 1.994 148 L HA -0.156 4.184 4.340 0.001 0.000 0.208 148 L C 2.378 179.321 176.870 0.122 0.000 1.071 148 L CA 2.049 56.751 54.840 -0.231 0.000 0.745 148 L CB -0.820 40.870 42.059 -0.615 0.000 0.892 148 L HN 0.460 nan 8.230 nan 0.000 0.431 149 Y N -1.398 118.957 120.300 0.091 0.000 2.128 149 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 149 Y C 2.495 178.369 175.900 -0.042 0.000 1.154 149 Y CA 1.980 60.098 58.100 0.029 0.000 1.149 149 Y CB -1.207 37.127 38.460 -0.210 0.000 0.976 149 Y HN 0.179 nan 8.280 nan 0.000 0.505 150 Y N -1.960 118.394 120.300 0.089 0.000 2.224 150 Y HA -0.261 4.289 4.550 0.001 0.000 0.289 150 Y C 2.375 178.277 175.900 0.004 0.000 1.146 150 Y CA 1.327 59.410 58.100 -0.028 0.000 1.182 150 Y CB -0.858 37.550 38.460 -0.086 0.000 0.983 150 Y HN 0.127 nan 8.280 nan 0.000 0.524 151 F N -1.010 118.930 119.950 -0.018 0.000 2.186 151 F HA -0.219 4.309 4.527 0.001 0.000 0.299 151 F C 1.756 177.429 175.800 -0.210 0.000 1.090 151 F CA 1.098 58.975 58.000 -0.204 0.000 1.307 151 F CB -0.901 37.957 39.000 -0.237 0.000 1.019 151 F HN 0.023 nan 8.300 nan 0.000 0.489 152 Y N 0.019 120.276 120.300 -0.072 0.000 2.133 152 Y HA -0.205 4.345 4.550 0.001 0.000 0.287 152 Y C 2.502 178.397 175.900 -0.009 0.000 1.134 152 Y CA 1.813 59.868 58.100 -0.075 0.000 1.133 152 Y CB -0.896 37.754 38.460 0.317 0.000 0.987 152 Y HN -0.024 nan 8.280 nan 0.000 0.502 153 L N -0.421 120.946 121.223 0.239 0.000 1.990 153 L HA -0.254 4.086 4.340 0.001 0.000 0.213 153 L C 2.497 179.527 176.870 0.266 0.000 1.072 153 L CA 1.828 56.834 54.840 0.278 0.000 0.755 153 L CB -1.019 41.051 42.059 0.018 0.000 0.889 153 L HN 0.277 nan 8.230 nan 0.000 0.432 154 V N -2.724 117.262 119.914 0.120 0.000 2.515 154 V HA -0.205 3.915 4.120 0.001 0.000 0.250 154 V C 2.418 178.541 176.094 0.049 0.000 1.058 154 V CA 1.349 63.714 62.300 0.107 0.000 1.064 154 V CB -0.725 31.114 31.823 0.027 0.000 0.675 154 V HN 0.369 nan 8.190 nan 0.000 0.461 155 R N 0.014 120.438 120.500 -0.127 0.000 2.090 155 R HA 0.204 4.545 4.340 0.001 0.000 0.228 155 R C 2.315 178.634 176.300 0.033 0.000 1.110 155 R CA 1.827 57.816 56.100 -0.185 0.000 0.973 155 R CB -0.334 29.547 30.300 -0.700 0.000 0.869 155 R HN 0.506 nan 8.270 nan 0.000 0.440 156 I N -0.749 119.847 120.570 0.043 0.000 2.277 156 I HA -0.163 4.007 4.170 0.001 0.000 0.243 156 I C 1.133 177.185 176.117 -0.108 0.000 1.094 156 I CA 1.314 62.592 61.300 -0.037 0.000 1.393 156 I CB 0.088 37.828 38.000 -0.432 0.000 1.078 156 I HN 0.043 nan 8.210 nan 0.000 0.417 157 F N 0.008 120.137 119.950 0.299 0.000 2.706 157 F HA 0.403 4.930 4.527 0.001 0.000 0.308 157 F C 1.535 177.492 175.800 0.261 0.000 1.095 157 F CA 0.379 58.579 58.000 0.334 0.000 1.244 157 F CB -0.046 39.257 39.000 0.505 0.000 1.063 157 F HN 0.133 nan 8.300 nan 0.000 0.582 158 G N 0.399 109.399 108.800 0.334 0.000 2.523 158 G HA2 -0.275 3.685 3.960 0.001 0.000 0.271 158 G HA3 -0.275 3.685 3.960 0.001 0.000 0.271 158 G C -0.625 174.433 174.900 0.263 0.000 1.146 158 G CA -0.167 45.076 45.100 0.238 0.000 0.961 158 G HN 0.116 nan 8.290 nan 0.000 0.549 159 D N 1.432 121.971 120.400 0.232 0.000 2.455 159 D HA 0.448 5.088 4.640 0.001 0.000 0.241 159 D C 0.823 177.304 176.300 0.302 0.000 1.138 159 D CA 1.130 55.261 54.000 0.219 0.000 0.877 159 D CB 1.332 42.235 40.800 0.171 0.000 1.187 159 D HN 1.407 nan 8.370 nan 0.000 0.451 160 V N -0.465 119.620 119.914 0.286 0.000 3.147 160 V HA 0.616 4.737 4.120 0.001 0.000 0.306 160 V C -2.953 173.317 176.094 0.293 0.000 1.209 160 V CA -2.548 59.959 62.300 0.346 0.000 1.023 160 V CB 2.110 34.121 31.823 0.313 0.000 1.059 160 V HN 0.185 nan 8.190 nan 0.000 0.435 161 P HA 0.180 nan 4.420 nan 0.000 0.265 161 P C -0.994 176.483 177.300 0.295 0.000 1.193 161 P CA 0.164 63.379 63.100 0.191 0.000 0.765 161 P CB 0.298 32.009 31.700 0.017 0.000 0.823 162 K N 4.568 125.072 120.400 0.173 0.000 2.244 162 K HA 0.346 4.666 4.320 0.001 0.000 0.263 162 K C -0.903 175.770 176.600 0.121 0.000 1.103 162 K CA -0.245 56.101 56.287 0.098 0.000 0.966 162 K CB -0.470 32.041 32.500 0.017 0.000 1.429 162 K HN 0.413 nan 8.250 nan 0.000 0.434 163 I N 4.072 124.799 120.570 0.262 0.000 2.382 163 I HA 0.138 4.308 4.170 0.001 0.000 0.285 163 I C 0.659 176.908 176.117 0.221 0.000 1.007 163 I CA -0.549 60.888 61.300 0.228 0.000 1.142 163 I CB 1.968 40.116 38.000 0.248 0.000 1.289 163 I HN 0.581 nan 8.210 nan 0.000 0.453 164 T N -0.617 114.006 114.554 0.114 0.000 3.145 164 T HA 0.159 4.509 4.350 0.001 0.000 0.281 164 T C 0.429 175.174 174.700 0.075 0.000 1.003 164 T CA -0.237 61.919 62.100 0.095 0.000 0.901 164 T CB -0.029 68.864 68.868 0.041 0.000 1.112 164 T HN 0.570 nan 8.240 nan 0.000 0.535 165 T N 0.211 114.807 114.554 0.070 0.000 2.932 165 T HA 0.717 5.068 4.350 0.001 0.000 0.289 165 T C 0.239 174.970 174.700 0.051 0.000 1.039 165 T CA -0.539 61.593 62.100 0.052 0.000 1.024 165 T CB 1.566 70.459 68.868 0.040 0.000 1.090 165 T HN 0.526 nan 8.240 nan 0.000 0.496 166 V N 1.490 121.429 119.914 0.042 0.000 2.999 166 V HA 0.184 4.304 4.120 0.001 0.000 0.307 166 V C 1.539 177.649 176.094 0.027 0.000 1.084 166 V CA -0.211 62.110 62.300 0.035 0.000 1.155 166 V CB -0.184 31.657 31.823 0.031 0.000 0.975 166 V HN 1.013 nan 8.190 nan 0.000 0.490 167 Q N 2.353 122.165 119.800 0.021 0.000 2.135 167 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 167 Q C 2.346 178.352 176.000 0.011 0.000 0.981 167 Q CA 1.999 57.810 55.803 0.014 0.000 0.856 167 Q CB -0.227 28.514 28.738 0.006 0.000 0.902 167 Q HN 1.130 nan 8.270 nan 0.000 0.425 168 S N 0.239 115.945 115.700 0.010 0.000 2.447 168 S HA -0.125 4.346 4.470 0.001 0.000 0.233 168 S C 1.370 175.976 174.600 0.010 0.000 1.006 168 S CA 0.957 59.161 58.200 0.008 0.000 0.957 168 S CB -0.006 63.198 63.200 0.007 0.000 0.773 168 S HN 0.344 nan 8.310 nan 0.000 0.507 169 E N 0.405 120.613 120.200 0.014 0.000 2.472 169 E HA 0.293 4.644 4.350 0.001 0.000 0.196 169 E C -0.281 176.328 176.600 0.016 0.000 1.033 169 E CA -0.292 56.117 56.400 0.015 0.000 0.886 169 E CB 0.099 29.810 29.700 0.018 0.000 0.944 169 E HN 0.523 nan 8.360 nan 0.000 0.492 170 L N 0.657 121.889 121.223 0.016 0.000 2.453 170 L HA 0.084 4.424 4.340 0.001 0.000 0.272 170 L C 1.662 178.538 176.870 0.011 0.000 1.182 170 L CA -0.199 54.651 54.840 0.016 0.000 0.858 170 L CB 0.737 42.805 42.059 0.015 0.000 1.120 170 L HN 0.122 nan 8.230 nan 0.000 0.474 171 G N 1.639 110.446 108.800 0.011 0.000 2.394 171 G HA2 -0.135 3.825 3.960 0.001 0.000 0.215 171 G HA3 -0.135 3.825 3.960 0.001 0.000 0.215 171 G C 0.364 175.268 174.900 0.006 0.000 1.165 171 G CA 0.374 45.479 45.100 0.009 0.000 0.784 171 G HN 0.568 nan 8.290 nan 0.000 0.535 172 E N -0.527 119.677 120.200 0.006 0.000 2.241 172 E HA 0.447 4.797 4.350 0.001 0.000 0.263 172 E C 0.846 177.446 176.600 0.001 0.000 0.882 172 E CA -0.492 55.910 56.400 0.003 0.000 0.769 172 E CB 1.437 31.139 29.700 0.004 0.000 1.185 172 E HN 0.011 nan 8.360 nan 0.000 0.415 173 L N 2.442 123.663 121.223 -0.003 0.000 2.395 173 L HA 0.052 4.393 4.340 0.001 0.000 0.218 173 L C 0.825 177.687 176.870 -0.012 0.000 1.130 173 L CA 0.433 55.267 54.840 -0.009 0.000 0.826 173 L CB 0.023 42.076 42.059 -0.011 0.000 0.941 173 L HN 0.464 nan 8.230 nan 0.000 0.451 174 Q N 2.223 122.018 119.800 -0.009 0.000 3.159 174 Q HA 0.110 4.450 4.340 0.001 0.000 0.280 174 Q C -0.035 175.964 176.000 -0.001 0.000 1.403 174 Q CA -0.054 55.744 55.803 -0.008 0.000 0.957 174 Q CB -0.319 28.414 28.738 -0.008 0.000 1.729 174 Q HN 0.279 nan 8.270 nan 0.000 0.551 175 V N -1.354 118.558 119.914 -0.002 0.000 3.096 175 V HA 0.326 4.446 4.120 0.001 0.000 0.306 175 V C 0.458 176.567 176.094 0.023 0.000 1.088 175 V CA -0.484 61.822 62.300 0.009 0.000 1.129 175 V CB 1.144 32.966 31.823 -0.001 0.000 1.014 175 V HN 0.278 nan 8.190 nan 0.000 0.486 176 S N 1.837 117.560 115.700 0.038 0.000 2.638 176 S HA 0.595 5.066 4.470 0.001 0.000 0.298 176 S C -0.086 174.564 174.600 0.084 0.000 1.111 176 S CA -0.888 57.344 58.200 0.053 0.000 1.027 176 S CB 1.233 64.459 63.200 0.045 0.000 1.064 176 S HN 0.799 nan 8.310 nan 0.000 0.525 177 R N 1.108 121.673 120.500 0.107 0.000 2.442 177 R HA 0.483 4.823 4.340 0.001 0.000 0.291 177 R C -0.026 176.345 176.300 0.118 0.000 1.069 177 R CA -0.126 56.063 56.100 0.149 0.000 1.022 177 R CB 0.364 30.767 30.300 0.171 0.000 0.976 177 R HN 0.626 nan 8.270 nan 0.000 0.443 178 A N 5.216 128.111 122.820 0.124 0.000 2.306 178 A HA 0.522 4.842 4.320 0.001 0.000 0.330 178 A C -2.286 175.357 177.584 0.099 0.000 1.146 178 A CA -2.101 49.991 52.037 0.093 0.000 0.827 178 A CB 0.640 19.685 19.000 0.075 0.000 1.178 178 A HN 0.421 nan 8.150 nan 0.000 0.490 179 P HA 0.066 nan 4.420 nan 0.000 0.264 179 P C 1.185 178.535 177.300 0.085 0.000 1.183 179 P CA -0.032 63.112 63.100 0.073 0.000 0.763 179 P CB 0.477 32.207 31.700 0.049 0.000 0.807 180 V N 4.181 124.154 119.914 0.099 0.000 2.277 180 V HA -0.329 3.791 4.120 0.001 0.000 0.253 180 V C 2.344 178.538 176.094 0.166 0.000 1.067 180 V CA 2.192 64.576 62.300 0.140 0.000 1.047 180 V CB -0.915 30.989 31.823 0.135 0.000 0.649 180 V HN 0.696 nan 8.190 nan 0.000 0.447 181 K N -0.400 120.034 120.400 0.056 0.000 2.103 181 K HA -0.245 4.075 4.320 0.001 0.000 0.207 181 K C 2.128 178.793 176.600 0.108 0.000 1.048 181 K CA 1.972 58.267 56.287 0.013 0.000 0.930 181 K CB -0.133 32.338 32.500 -0.049 0.000 0.716 181 K HN 0.621 nan 8.250 nan 0.000 0.444 182 E N 0.213 120.461 120.200 0.080 0.000 2.106 182 E HA -0.158 4.192 4.350 0.001 0.000 0.192 182 E C 1.960 178.582 176.600 0.035 0.000 0.984 182 E CA 0.820 57.257 56.400 0.061 0.000 0.806 182 E CB 0.041 29.764 29.700 0.038 0.000 0.750 182 E HN 0.268 nan 8.360 nan 0.000 0.458 183 I N 0.402 120.984 120.570 0.020 0.000 2.179 183 I HA -0.259 3.912 4.170 0.001 0.000 0.242 183 I C 2.075 178.141 176.117 -0.085 0.000 1.088 183 I CA 1.569 62.806 61.300 -0.106 0.000 1.357 183 I CB -1.241 36.700 38.000 -0.098 0.000 1.051 183 I HN 0.143 nan 8.210 nan 0.000 0.409 184 Y N 1.616 121.914 120.300 -0.004 0.000 2.097 184 Y HA -0.255 4.295 4.550 0.001 0.000 0.282 184 Y C 2.543 178.493 175.900 0.083 0.000 1.152 184 Y CA 1.870 60.006 58.100 0.060 0.000 1.136 184 Y CB -0.507 38.039 38.460 0.142 0.000 0.975 184 Y HN 0.218 nan 8.280 nan 0.000 0.498 185 D N -0.539 120.035 120.400 0.289 0.000 2.178 185 D HA -0.111 4.529 4.640 0.001 0.000 0.202 185 D C 1.568 177.923 176.300 0.092 0.000 0.974 185 D CA 1.390 55.514 54.000 0.207 0.000 0.841 185 D CB -0.150 40.763 40.800 0.189 0.000 0.953 185 D HN 0.533 nan 8.370 nan 0.000 0.478 186 E N -0.978 119.245 120.200 0.039 0.000 2.389 186 E HA 0.202 4.552 4.350 0.001 0.000 0.199 186 E C 1.657 178.221 176.600 -0.061 0.000 0.978 186 E CA 0.081 56.475 56.400 -0.010 0.000 0.912 186 E CB 1.140 30.830 29.700 -0.017 0.000 0.907 186 E HN 0.228 nan 8.360 nan 0.000 0.494 187 I N -0.237 120.265 120.570 -0.113 0.000 3.674 187 I HA 0.019 4.189 4.170 0.001 0.000 0.248 187 I C 1.969 178.004 176.117 -0.137 0.000 1.134 187 I CA 0.006 61.199 61.300 -0.179 0.000 1.519 187 I CB 0.079 37.822 38.000 -0.427 0.000 1.598 187 I HN -0.050 nan 8.210 nan 0.000 0.442 188 I N 1.554 122.029 120.570 -0.159 0.000 2.142 188 I HA -0.281 3.889 4.170 0.001 0.000 0.240 188 I C 2.470 178.500 176.117 -0.146 0.000 1.078 188 I CA 1.923 63.125 61.300 -0.164 0.000 1.343 188 I CB -0.176 37.674 38.000 -0.250 0.000 1.046 188 I HN 0.180 nan 8.210 nan 0.000 0.405 189 I N 0.413 120.933 120.570 -0.083 0.000 2.202 189 I HA -0.155 4.016 4.170 0.001 0.000 0.242 189 I C -0.442 175.630 176.117 -0.075 0.000 1.091 189 I CA 1.401 62.636 61.300 -0.109 0.000 1.368 189 I CB -1.514 36.468 38.000 -0.029 0.000 1.058 189 I HN 0.135 nan 8.210 nan 0.000 0.410 190 P HA -0.129 nan 4.420 nan 0.000 0.217 190 P C 0.910 178.190 177.300 -0.033 0.000 1.150 190 P CA 1.382 64.468 63.100 -0.024 0.000 0.832 190 P CB -0.030 31.662 31.700 -0.012 0.000 0.787 191 D N -0.774 119.598 120.400 -0.047 0.000 2.123 191 D HA -0.124 4.516 4.640 0.001 0.000 0.196 191 D C 1.967 178.242 176.300 -0.043 0.000 0.992 191 D CA 1.110 55.088 54.000 -0.038 0.000 0.833 191 D CB -0.753 40.018 40.800 -0.047 0.000 0.954 191 D HN 0.165 nan 8.370 nan 0.000 0.455 192 L N -0.019 121.154 121.223 -0.082 0.000 2.109 192 L HA -0.057 4.284 4.340 0.001 0.000 0.207 192 L C 2.476 179.312 176.870 -0.056 0.000 1.086 192 L CA 0.423 55.212 54.840 -0.084 0.000 0.760 192 L CB -0.235 41.722 42.059 -0.169 0.000 0.910 192 L HN 0.035 nan 8.230 nan 0.000 0.437 193 L N -0.485 120.709 121.223 -0.050 0.000 2.083 193 L HA -0.200 4.141 4.340 0.001 0.000 0.209 193 L C 2.477 179.343 176.870 -0.006 0.000 1.083 193 L CA 1.297 56.129 54.840 -0.014 0.000 0.752 193 L CB -0.470 41.590 42.059 0.002 0.000 0.899 193 L HN 0.284 nan 8.230 nan 0.000 0.433 194 E N 0.274 120.470 120.200 -0.008 0.000 2.047 194 E HA -0.205 4.146 4.350 0.001 0.000 0.191 194 E C 2.346 178.947 176.600 0.000 0.000 0.987 194 E CA 1.162 57.562 56.400 0.000 0.000 0.799 194 E CB -0.225 29.477 29.700 0.004 0.000 0.752 194 E HN 0.474 nan 8.360 nan 0.000 0.449 195 A N 1.315 124.135 122.820 -0.001 0.000 1.940 195 A HA -0.291 4.030 4.320 0.001 0.000 0.219 195 A C 2.021 179.594 177.584 -0.019 0.000 1.176 195 A CA 1.744 53.780 52.037 -0.001 0.000 0.631 195 A CB -0.522 18.490 19.000 0.021 0.000 0.814 195 A HN 0.246 nan 8.150 nan 0.000 0.446 196 E N -0.748 119.441 120.200 -0.019 0.000 2.160 196 E HA -0.193 4.157 4.350 0.001 0.000 0.195 196 E C 1.350 177.950 176.600 -0.001 0.000 0.991 196 E CA 1.107 57.498 56.400 -0.016 0.000 0.810 196 E CB 0.012 29.711 29.700 -0.003 0.000 0.742 196 E HN 0.543 nan 8.360 nan 0.000 0.466 197 Q N 0.180 119.981 119.800 0.001 0.000 2.320 197 Q HA 0.060 4.401 4.340 0.001 0.000 0.201 197 Q C 0.586 176.587 176.000 0.002 0.000 0.910 197 Q CA 0.139 55.946 55.803 0.006 0.000 0.946 197 Q CB 0.817 29.559 28.738 0.007 0.000 1.062 197 Q HN 0.164 nan 8.270 nan 0.000 0.503 198 S N -0.397 115.301 115.700 -0.004 0.000 2.713 198 S HA 0.223 4.694 4.470 0.001 0.000 0.277 198 S C 0.444 175.037 174.600 -0.012 0.000 1.168 198 S CA -0.586 57.609 58.200 -0.009 0.000 0.994 198 S CB 0.976 64.169 63.200 -0.012 0.000 1.054 198 S HN -0.113 nan 8.310 nan 0.000 0.555 199 D N 0.303 120.690 120.400 -0.021 0.000 2.324 199 D HA 0.260 4.901 4.640 0.001 0.000 0.235 199 D C 0.181 176.464 176.300 -0.029 0.000 1.095 199 D CA 0.073 54.058 54.000 -0.025 0.000 0.871 199 D CB -0.562 40.214 40.800 -0.040 0.000 0.906 199 D HN 0.395 nan 8.370 nan 0.000 0.522 200 L N 0.981 122.183 121.223 -0.034 0.000 2.543 200 L HA 0.026 4.366 4.340 0.001 0.000 0.285 200 L C 0.970 177.822 176.870 -0.030 0.000 1.236 200 L CA -0.299 54.514 54.840 -0.044 0.000 0.871 200 L CB 0.302 42.312 42.059 -0.082 0.000 1.121 200 L HN 0.021 nan 8.230 nan 0.000 0.501 201 A N 3.091 125.897 122.820 -0.023 0.000 2.386 201 A HA 0.075 4.395 4.320 0.001 0.000 0.248 201 A C 0.547 178.137 177.584 0.010 0.000 1.082 201 A CA -0.162 51.882 52.037 0.011 0.000 0.789 201 A CB 0.104 19.108 19.000 0.005 0.000 1.025 201 A HN 0.734 nan 8.150 nan 0.000 0.490 202 F N 1.427 121.355 119.950 -0.037 0.000 2.206 202 F HA 0.009 4.536 4.527 0.001 0.000 0.298 202 F C 1.454 177.240 175.800 -0.023 0.000 1.090 202 F CA 1.846 59.832 58.000 -0.024 0.000 1.323 202 F CB 0.114 39.100 39.000 -0.024 0.000 1.028 202 F HN 0.625 nan 8.300 nan 0.000 0.492 203 S N -1.465 114.283 115.700 0.080 0.000 2.667 203 S HA 0.446 4.916 4.470 0.001 0.000 0.292 203 S C -1.449 173.032 174.600 -0.198 0.000 1.126 203 S CA -0.886 57.259 58.200 -0.092 0.000 0.881 203 S CB 2.528 65.556 63.200 -0.287 0.000 1.132 203 S HN 0.154 nan 8.310 nan 0.000 0.492 204 D N -0.483 119.713 120.400 -0.341 0.000 2.891 204 D HA 0.185 4.826 4.640 0.001 0.000 0.224 204 D C -0.972 175.136 176.300 -0.320 0.000 1.321 204 D CA -0.289 53.570 54.000 -0.235 0.000 0.929 204 D CB 1.186 41.952 40.800 -0.057 0.000 1.551 204 D HN 0.749 nan 8.370 nan 0.000 0.574 205 H N 2.366 121.488 119.070 0.085 0.000 2.507 205 H HA 0.129 4.686 4.556 0.001 0.000 0.294 205 H C 1.308 176.688 175.328 0.086 0.000 1.064 205 H CA 0.304 56.413 56.048 0.102 0.000 1.138 205 H CB 0.559 30.371 29.762 0.083 0.000 1.515 205 H HN 0.423 nan 8.280 nan 0.000 0.547 206 T N -4.040 110.579 114.554 0.107 0.000 3.010 206 T HA 0.297 4.647 4.350 0.001 0.000 0.257 206 T C 1.679 176.405 174.700 0.043 0.000 1.020 206 T CA 0.538 62.681 62.100 0.073 0.000 0.938 206 T CB 0.613 69.508 68.868 0.045 0.000 1.049 206 T HN 0.389 nan 8.240 nan 0.000 0.522 207 G N 1.609 110.440 108.800 0.051 0.000 2.201 207 G HA2 -0.169 3.791 3.960 0.001 0.000 0.212 207 G HA3 -0.169 3.791 3.960 0.001 0.000 0.212 207 G C 0.191 175.158 174.900 0.112 0.000 0.994 207 G CA -0.423 44.692 45.100 0.025 0.000 0.644 207 G HN 0.645 nan 8.290 nan 0.000 0.508 208 R N 0.259 120.834 120.500 0.126 0.000 2.615 208 R HA 0.488 4.829 4.340 0.001 0.000 0.270 208 R C 0.705 177.191 176.300 0.309 0.000 1.081 208 R CA -0.369 55.883 56.100 0.254 0.000 1.154 208 R CB 1.020 31.396 30.300 0.127 0.000 1.063 208 R HN 0.072 nan 8.270 nan 0.000 0.519 209 V N 2.159 122.271 119.914 0.332 0.000 2.694 209 V HA -0.045 4.076 4.120 0.001 0.000 0.306 209 V C 0.760 176.759 176.094 -0.157 0.000 1.054 209 V CA 0.628 62.842 62.300 -0.144 0.000 1.161 209 V CB 0.761 32.315 31.823 -0.448 0.000 0.916 209 V HN 0.999 nan 8.190 nan 0.000 0.490 213 A N 0.929 123.579 122.820 -0.283 0.000 1.877 213 A HA 0.216 4.536 4.320 0.001 0.000 0.216 213 A C 2.532 179.984 177.584 -0.220 0.000 1.186 213 A CA 2.502 54.365 52.037 -0.289 0.000 0.620 213 A CB -0.805 17.829 19.000 -0.610 0.000 0.822 213 A HN 0.770 nan 8.150 nan 0.000 0.443 214 V N 0.702 120.434 119.914 -0.305 0.000 2.287 214 V HA -0.289 3.831 4.120 0.001 0.000 0.248 214 V C 2.555 178.584 176.094 -0.108 0.000 1.053 214 V CA 2.311 64.566 62.300 -0.075 0.000 1.027 214 V CB -0.650 31.094 31.823 -0.132 0.000 0.646 214 V HN 0.465 nan 8.190 nan 0.000 0.447 215 K N 0.299 120.596 120.400 -0.172 0.000 2.057 215 K HA -0.042 4.279 4.320 0.001 0.000 0.206 215 K C 2.324 178.838 176.600 -0.143 0.000 1.050 215 K CA 1.514 57.735 56.287 -0.110 0.000 0.935 215 K CB -0.776 31.695 32.500 -0.048 0.000 0.715 215 K HN 0.478 nan 8.250 nan 0.000 0.439 216 A N 1.722 124.402 122.820 -0.233 0.000 1.883 216 A HA -0.166 4.154 4.320 0.001 0.000 0.217 216 A C 2.230 179.415 177.584 -0.665 0.000 1.186 216 A CA 1.410 53.196 52.037 -0.419 0.000 0.624 216 A CB -0.600 18.086 19.000 -0.523 0.000 0.822 216 A HN 0.229 nan 8.150 nan 0.000 0.444 217 L N -0.990 119.880 121.223 -0.588 0.000 2.056 217 L HA -0.051 4.289 4.340 0.001 0.000 0.207 217 L C 2.177 178.811 176.870 -0.393 0.000 1.078 217 L CA 1.875 56.432 54.840 -0.472 0.000 0.749 217 L CB -0.630 41.312 42.059 -0.195 0.000 0.901 217 L HN 0.311 nan 8.230 nan 0.000 0.433 218 L N -0.002 121.041 121.223 -0.299 0.000 2.093 218 L HA -0.011 4.329 4.340 0.001 0.000 0.208 218 L C 2.507 179.260 176.870 -0.195 0.000 1.085 218 L CA 1.918 56.568 54.840 -0.318 0.000 0.755 218 L CB -1.213 40.711 42.059 -0.224 0.000 0.904 218 L HN 0.311 nan 8.230 nan 0.000 0.435 219 A N -0.895 121.873 122.820 -0.086 0.000 1.908 219 A HA -0.267 4.054 4.320 0.001 0.000 0.218 219 A C 2.151 179.763 177.584 0.046 0.000 1.181 219 A CA 1.938 54.001 52.037 0.043 0.000 0.627 219 A CB -0.860 18.169 19.000 0.048 0.000 0.818 219 A HN 0.519 nan 8.150 nan 0.000 0.445 220 D N -0.450 119.928 120.400 -0.037 0.000 2.097 220 D HA -0.097 4.544 4.640 0.001 0.000 0.197 220 D C 2.016 178.329 176.300 0.022 0.000 0.984 220 D CA 1.387 55.441 54.000 0.089 0.000 0.826 220 D CB -0.216 40.731 40.800 0.245 0.000 0.973 220 D HN 0.141 nan 8.370 nan 0.000 0.460 221 V N 0.367 120.044 119.914 -0.395 0.000 2.255 221 V HA -0.287 3.833 4.120 0.001 0.000 0.247 221 V C 2.262 178.360 176.094 0.007 0.000 1.051 221 V CA 1.631 63.649 62.300 -0.470 0.000 1.018 221 V CB -0.753 30.656 31.823 -0.689 0.000 0.641 221 V HN 0.229 nan 8.190 nan 0.000 0.445 222 Y N -0.753 119.549 120.300 0.003 0.000 2.200 222 Y HA -0.153 4.398 4.550 0.001 0.000 0.290 222 Y C 2.150 178.080 175.900 0.049 0.000 1.137 222 Y CA 1.142 59.279 58.100 0.062 0.000 1.163 222 Y CB -0.816 37.656 38.460 0.019 0.000 0.988 222 Y HN 0.181 nan 8.280 nan 0.000 0.518 223 L N -0.493 120.865 121.223 0.225 0.000 2.042 223 L HA -0.196 4.144 4.340 0.001 0.000 0.210 223 L C 2.122 179.060 176.870 0.113 0.000 1.076 223 L CA 2.282 57.228 54.840 0.177 0.000 0.749 223 L CB -1.159 41.036 42.059 0.226 0.000 0.893 223 L HN 0.157 nan 8.230 nan 0.000 0.432 224 T N -1.665 112.985 114.554 0.161 0.000 2.777 224 T HA -0.210 4.141 4.350 0.001 0.000 0.266 224 T C 1.686 176.365 174.700 -0.036 0.000 1.040 224 T CA 1.570 63.748 62.100 0.129 0.000 1.141 224 T CB -0.561 68.503 68.868 0.327 0.000 0.868 224 T HN 0.383 nan 8.240 nan 0.000 0.444 225 Y N 2.118 122.265 120.300 -0.256 0.000 2.193 225 Y HA -0.137 4.413 4.550 0.001 0.000 0.285 225 Y C 2.541 178.094 175.900 -0.578 0.000 1.166 225 Y CA 0.801 58.559 58.100 -0.570 0.000 1.181 225 Y CB -0.729 37.378 38.460 -0.589 0.000 0.976 225 Y HN 0.207 nan 8.280 nan 0.000 0.520 226 A N -0.335 122.331 122.820 -0.256 0.000 1.969 226 A HA 0.095 4.415 4.320 0.001 0.000 0.218 226 A C 1.943 179.283 177.584 -0.406 0.000 1.169 226 A CA 1.227 52.952 52.037 -0.520 0.000 0.635 226 A CB -1.352 16.929 19.000 -1.198 0.000 0.810 226 A HN 0.477 nan 8.150 nan 0.000 0.445 227 G N -2.151 106.501 108.800 -0.247 0.000 2.531 227 G HA2 0.448 4.409 3.960 0.001 0.000 0.253 227 G HA3 0.448 4.409 3.960 0.001 0.000 0.253 227 G C -0.528 174.204 174.900 -0.281 0.000 1.439 227 G CA -0.627 44.357 45.100 -0.193 0.000 1.056 227 G HN 0.193 nan 8.290 nan 0.000 0.555 228 Y N 0.561 120.791 120.300 -0.118 0.000 2.301 228 Y HA 0.299 4.850 4.550 0.001 0.000 0.325 228 Y C -0.870 174.921 175.900 -0.181 0.000 1.203 228 Y CA -1.644 56.362 58.100 -0.156 0.000 1.255 228 Y CB 1.777 40.141 38.460 -0.160 0.000 1.232 228 Y HN 0.249 nan 8.280 nan 0.000 0.501 229 P HA 0.013 nan 4.420 nan 0.000 0.235 229 P C 0.965 178.198 177.300 -0.112 0.000 1.177 229 P CA 0.924 64.035 63.100 0.018 0.000 0.785 229 P CB 0.561 32.246 31.700 -0.024 0.000 0.885 230 L N -0.617 120.428 121.223 -0.296 0.000 2.109 230 L HA -0.027 4.314 4.340 0.001 0.000 0.207 230 L C 0.942 177.596 176.870 -0.361 0.000 1.086 230 L CA 0.734 55.314 54.840 -0.433 0.000 0.760 230 L CB -1.124 40.398 42.059 -0.896 0.000 0.910 230 L HN -0.001 nan 8.230 nan 0.000 0.437 231 Q N -0.428 119.149 119.800 -0.372 0.000 2.453 231 Q HA -0.221 4.120 4.340 0.001 0.000 0.330 231 Q C 1.176 177.029 176.000 -0.245 0.000 1.417 231 Q CA 0.103 55.707 55.803 -0.331 0.000 0.902 231 Q CB -1.716 26.836 28.738 -0.309 0.000 1.154 231 Q HN 0.643 nan 8.270 nan 0.000 0.395 232 G N 0.058 108.683 108.800 -0.292 0.000 2.443 232 G HA2 0.275 4.236 3.960 0.001 0.000 0.219 232 G HA3 0.275 4.236 3.960 0.001 0.000 0.219 232 G C 0.692 175.580 174.900 -0.020 0.000 1.131 232 G CA 0.654 45.596 45.100 -0.262 0.000 0.775 232 G HN 0.927 nan 8.290 nan 0.000 0.547 233 G N -3.025 105.771 108.800 -0.008 0.000 2.326 233 G HA2 0.469 4.429 3.960 0.001 0.000 0.413 233 G HA3 0.469 4.429 3.960 0.001 0.000 0.413 233 G C 0.461 175.404 174.900 0.072 0.000 1.444 233 G CA 0.318 45.472 45.100 0.089 0.000 1.002 233 G HN 0.668 nan 8.290 nan 0.000 0.649 234 K N -0.349 120.123 120.400 0.119 0.000 2.113 234 K HA -0.049 4.271 4.320 0.001 0.000 0.208 234 K C 2.919 179.586 176.600 0.112 0.000 1.047 234 K CA 3.140 59.555 56.287 0.214 0.000 0.928 234 K CB -0.938 31.643 32.500 0.135 0.000 0.716 234 K HN 2.085 nan 8.250 nan 0.000 0.446 235 S N -0.640 115.058 115.700 -0.003 0.000 2.419 235 S HA -0.158 4.312 4.470 0.001 0.000 0.233 235 S C 2.062 176.467 174.600 -0.325 0.000 1.016 235 S CA 1.325 59.427 58.200 -0.162 0.000 0.974 235 S CB -0.670 62.389 63.200 -0.235 0.000 0.786 235 S HN 0.649 nan 8.310 nan 0.000 0.492 236 Y N 0.589 120.718 120.300 -0.284 0.000 2.242 236 Y HA -0.021 4.529 4.550 0.001 0.000 0.291 236 Y C 2.272 178.008 175.900 -0.274 0.000 1.137 236 Y CA 1.340 59.210 58.100 -0.384 0.000 1.181 236 Y CB -0.678 37.566 38.460 -0.360 0.000 0.989 236 Y HN 0.231 nan 8.280 nan 0.000 0.527 237 Y N -0.863 119.451 120.300 0.025 0.000 2.181 237 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 237 Y C 2.501 178.355 175.900 -0.078 0.000 1.146 237 Y CA 0.827 58.921 58.100 -0.011 0.000 1.164 237 Y CB -1.030 37.419 38.460 -0.019 0.000 0.982 237 Y HN 0.082 nan 8.280 nan 0.000 0.515 238 A N 0.079 122.922 122.820 0.038 0.000 1.898 238 A HA -0.143 4.177 4.320 0.001 0.000 0.216 238 A C 2.116 179.635 177.584 -0.109 0.000 1.181 238 A CA 1.643 53.654 52.037 -0.044 0.000 0.620 238 A CB -0.375 18.582 19.000 -0.072 0.000 0.819 238 A HN 0.321 nan 8.150 nan 0.000 0.442 239 E N -0.166 119.873 120.200 -0.268 0.000 2.150 239 E HA -0.113 4.237 4.350 0.001 0.000 0.193 239 E C 2.273 178.781 176.600 -0.154 0.000 0.985 239 E CA 1.124 57.283 56.400 -0.402 0.000 0.814 239 E CB -0.558 28.510 29.700 -1.055 0.000 0.752 239 E HN 0.560 nan 8.360 nan 0.000 0.466 240 S N 0.821 116.509 115.700 -0.021 0.000 2.353 240 S HA -0.163 4.307 4.470 0.001 0.000 0.222 240 S C 2.133 176.820 174.600 0.145 0.000 1.035 240 S CA 1.504 59.807 58.200 0.172 0.000 1.025 240 S CB -0.133 63.186 63.200 0.198 0.000 0.902 240 S HN 0.300 nan 8.310 nan 0.000 0.440 241 A N 1.113 123.994 122.820 0.101 0.000 1.940 241 A HA -0.116 4.204 4.320 0.001 0.000 0.219 241 A C 2.131 179.859 177.584 0.240 0.000 1.176 241 A CA 1.780 53.900 52.037 0.138 0.000 0.631 241 A CB -0.627 18.347 19.000 -0.044 0.000 0.814 241 A HN 0.642 nan 8.150 nan 0.000 0.446 242 K N -1.011 119.470 120.400 0.135 0.000 2.063 242 K HA -0.175 4.145 4.320 0.001 0.000 0.208 242 K C 2.301 178.984 176.600 0.138 0.000 1.048 242 K CA 1.689 58.047 56.287 0.118 0.000 0.928 242 K CB -0.124 32.406 32.500 0.049 0.000 0.713 242 K HN 0.250 nan 8.250 nan 0.000 0.442 243 R N 0.282 120.869 120.500 0.146 0.000 2.073 243 R HA -0.044 4.297 4.340 0.001 0.000 0.229 243 R C 2.455 178.849 176.300 0.156 0.000 1.120 243 R CA 1.677 57.861 56.100 0.140 0.000 0.967 243 R CB -0.569 29.801 30.300 0.117 0.000 0.862 243 R HN 0.259 nan 8.270 nan 0.000 0.436 244 S N 0.483 116.293 115.700 0.184 0.000 2.383 244 S HA -0.105 4.365 4.470 0.001 0.000 0.227 244 S C 1.878 176.569 174.600 0.151 0.000 1.026 244 S CA 0.916 59.231 58.200 0.191 0.000 0.981 244 S CB -0.474 62.875 63.200 0.249 0.000 0.818 244 S HN 0.172 nan 8.310 nan 0.000 0.472 245 L N 2.092 123.400 121.223 0.142 0.000 2.083 245 L HA 0.014 4.354 4.340 0.001 0.000 0.209 245 L C 2.356 179.240 176.870 0.023 0.000 1.083 245 L CA 1.715 56.520 54.840 -0.059 0.000 0.752 245 L CB -0.804 41.234 42.059 -0.036 0.000 0.899 245 L HN 0.324 nan 8.230 nan 0.000 0.433 246 E N -1.284 118.981 120.200 0.107 0.000 2.110 246 E HA -0.190 4.161 4.350 0.001 0.000 0.193 246 E C 2.159 178.887 176.600 0.214 0.000 0.988 246 E CA 1.436 57.920 56.400 0.141 0.000 0.804 246 E CB -0.139 29.685 29.700 0.206 0.000 0.745 246 E HN 0.390 nan 8.360 nan 0.000 0.458 247 V N 1.424 121.529 119.914 0.319 0.000 2.343 247 V HA -0.267 3.854 4.120 0.001 0.000 0.247 247 V C 2.230 178.527 176.094 0.339 0.000 1.051 247 V CA 1.526 64.091 62.300 0.440 0.000 1.036 247 V CB -0.411 31.640 31.823 0.380 0.000 0.654 247 V HN 0.263 nan 8.190 nan 0.000 0.451 248 I N -0.328 120.387 120.570 0.242 0.000 2.127 248 I HA -0.222 3.949 4.170 0.001 0.000 0.241 248 I C 2.511 178.674 176.117 0.078 0.000 1.075 248 I CA 1.443 62.862 61.300 0.199 0.000 1.334 248 I CB -0.407 37.590 38.000 -0.004 0.000 1.040 248 I HN 0.210 nan 8.210 nan 0.000 0.405 249 K N 0.714 121.112 120.400 -0.004 0.000 2.288 249 K HA -0.048 4.273 4.320 0.001 0.000 0.201 249 K C 2.190 178.714 176.600 -0.126 0.000 1.048 249 K CA 1.369 57.620 56.287 -0.059 0.000 0.956 249 K CB -0.553 31.907 32.500 -0.065 0.000 0.746 249 K HN 0.445 nan 8.250 nan 0.000 0.461 250 S N 1.434 117.014 115.700 -0.201 0.000 2.419 250 S HA -0.169 4.301 4.470 0.001 0.000 0.233 250 S C 0.745 175.185 174.600 -0.267 0.000 1.016 250 S CA 0.852 58.807 58.200 -0.409 0.000 0.974 250 S CB -0.330 62.359 63.200 -0.852 0.000 0.786 250 S HN 0.286 nan 8.310 nan 0.000 0.492 251 N N 0.729 119.339 118.700 -0.150 0.000 2.753 251 N HA -0.138 4.602 4.740 0.001 0.000 0.251 251 N C 0.194 175.578 175.510 -0.209 0.000 1.097 251 N CA 1.215 54.182 53.050 -0.138 0.000 0.786 251 N CB -1.332 37.087 38.487 -0.115 0.000 1.137 251 N HN 0.652 nan 8.380 nan 0.000 0.566 252 E N -0.830 119.195 120.200 -0.291 0.000 2.371 252 E HA 0.008 4.358 4.350 0.001 0.000 0.194 252 E C -0.093 176.076 176.600 -0.718 0.000 1.012 252 E CA 0.781 56.898 56.400 -0.472 0.000 0.860 252 E CB 0.165 29.526 29.700 -0.565 0.000 0.811 252 E HN 0.486 nan 8.360 nan 0.000 0.502 253 Y N -0.752 119.363 120.300 -0.309 0.000 2.499 253 Y HA 0.414 4.964 4.550 0.001 0.000 0.347 253 Y C 0.318 175.758 175.900 -0.767 0.000 0.987 253 Y CA -0.821 56.938 58.100 -0.568 0.000 1.044 253 Y CB 2.129 40.097 38.460 -0.821 0.000 1.245 253 Y HN -0.352 nan 8.280 nan 0.000 0.461 254 T N 2.537 116.859 114.554 -0.388 0.000 2.903 254 T HA 0.577 4.928 4.350 0.001 0.000 0.299 254 T C -1.064 173.579 174.700 -0.094 0.000 1.093 254 T CA -0.697 61.296 62.100 -0.178 0.000 1.002 254 T CB 0.685 69.492 68.868 -0.102 0.000 1.127 254 T HN 0.581 nan 8.240 nan 0.000 0.488 255 L N 3.977 125.263 121.223 0.106 0.000 2.416 255 L HA 0.348 4.688 4.340 0.001 0.000 0.272 255 L C 0.019 176.863 176.870 -0.044 0.000 1.161 255 L CA -0.609 54.261 54.840 0.050 0.000 0.845 255 L CB 0.181 42.310 42.059 0.118 0.000 1.119 255 L HN 0.615 nan 8.230 nan 0.000 0.464 256 F N 0.477 120.454 119.950 0.045 0.000 2.553 256 F HA -0.003 4.524 4.527 0.001 0.000 0.356 256 F C 1.743 177.525 175.800 -0.029 0.000 1.142 256 F CA -0.173 57.823 58.000 -0.007 0.000 1.322 256 F CB 0.431 39.423 39.000 -0.013 0.000 1.126 256 F HN 0.555 nan 8.300 nan 0.000 0.599 257 T N -2.846 111.804 114.554 0.160 0.000 3.054 257 T HA 0.061 4.411 4.350 0.001 0.000 0.259 257 T C 0.006 174.652 174.700 -0.090 0.000 1.092 257 T CA 0.583 62.698 62.100 0.024 0.000 1.121 257 T CB -0.289 68.590 68.868 0.019 0.000 0.912 257 T HN 0.606 nan 8.240 nan 0.000 0.489 258 D N -0.660 119.686 120.400 -0.091 0.000 2.596 258 D HA 0.170 4.810 4.640 0.001 0.000 0.234 258 D C -0.146 176.047 176.300 -0.178 0.000 1.181 258 D CA -1.082 52.762 54.000 -0.259 0.000 0.856 258 D CB 0.623 41.330 40.800 -0.156 0.000 1.498 258 D HN -0.028 nan 8.370 nan 0.000 0.446 259 Y N 0.186 120.519 120.300 0.055 0.000 2.421 259 Y HA -0.010 4.540 4.550 0.001 0.000 0.292 259 Y C 2.295 178.210 175.900 0.025 0.000 1.136 259 Y CA 1.015 59.173 58.100 0.096 0.000 1.255 259 Y CB -0.376 38.163 38.460 0.133 0.000 0.991 259 Y HN 0.604 nan 8.280 nan 0.000 0.552 260 E N 0.057 120.315 120.200 0.097 0.000 2.209 260 E HA -0.182 4.168 4.350 0.001 0.000 0.196 260 E C 1.888 178.445 176.600 -0.071 0.000 0.993 260 E CA 1.198 57.616 56.400 0.031 0.000 0.819 260 E CB 0.006 29.721 29.700 0.024 0.000 0.745 260 E HN 0.397 nan 8.360 nan 0.000 0.477 261 S N 0.554 116.101 115.700 -0.255 0.000 2.442 261 S HA -0.103 4.367 4.470 0.001 0.000 0.236 261 S C 1.756 176.183 174.600 -0.289 0.000 1.007 261 S CA 0.609 58.489 58.200 -0.532 0.000 0.965 261 S CB -0.114 62.129 63.200 -1.594 0.000 0.773 261 S HN 0.323 nan 8.310 nan 0.000 0.504 262 L N 1.105 122.286 121.223 -0.071 0.000 2.465 262 L HA 0.015 4.355 4.340 0.001 0.000 0.224 262 L C 2.028 179.016 176.870 0.196 0.000 1.145 262 L CA 0.801 55.778 54.840 0.229 0.000 0.834 262 L CB -0.293 41.904 42.059 0.230 0.000 0.944 262 L HN 0.388 nan 8.230 nan 0.000 0.451 263 R N -0.829 119.720 120.500 0.082 0.000 2.600 263 R HA 0.300 4.640 4.340 0.001 0.000 0.392 263 R C -0.252 176.074 176.300 0.043 0.000 1.032 263 R CA -0.265 55.873 56.100 0.062 0.000 1.139 263 R CB 0.050 30.334 30.300 -0.026 0.000 1.400 263 R HN 0.157 nan 8.270 nan 0.000 0.566 264 L N 2.368 123.624 121.223 0.054 0.000 2.276 264 L HA 0.398 4.739 4.340 0.001 0.000 0.286 264 L C -1.763 175.157 176.870 0.083 0.000 1.024 264 L CA -2.486 52.384 54.840 0.049 0.000 0.826 264 L CB 2.293 44.364 42.059 0.021 0.000 1.211 264 L HN -0.128 nan 8.230 nan 0.000 0.422 265 P HA -0.191 nan 4.420 nan 0.000 0.217 265 P C 1.582 178.942 177.300 0.099 0.000 1.148 265 P CA 1.140 64.288 63.100 0.081 0.000 0.828 265 P CB 0.227 31.961 31.700 0.056 0.000 0.783 266 S N -1.024 114.727 115.700 0.086 0.000 2.440 266 S HA -0.202 4.269 4.470 0.001 0.000 0.238 266 S C 1.735 176.415 174.600 0.134 0.000 1.010 266 S CA 1.012 59.266 58.200 0.091 0.000 0.972 266 S CB -1.005 62.235 63.200 0.066 0.000 0.774 266 S HN 0.168 nan 8.310 nan 0.000 0.501 267 Q N 1.153 121.060 119.800 0.179 0.000 2.403 267 Q HA 0.257 4.598 4.340 0.001 0.000 0.203 267 Q C -0.388 175.895 176.000 0.470 0.000 0.932 267 Q CA -0.133 55.846 55.803 0.293 0.000 0.945 267 Q CB -0.388 28.496 28.738 0.244 0.000 1.045 267 Q HN 0.526 nan 8.270 nan 0.000 0.511 268 N N 2.543 121.430 118.700 0.311 0.000 2.294 268 N HA -0.126 4.615 4.740 0.001 0.000 0.263 268 N C 0.154 175.852 175.510 0.315 0.000 1.281 268 N CA 0.614 53.806 53.050 0.237 0.000 0.846 268 N CB -0.016 38.548 38.487 0.129 0.000 1.061 268 N HN 0.269 nan 8.380 nan 0.000 0.478 269 N N -0.937 117.981 118.700 0.363 0.000 2.828 269 N HA -0.247 4.493 4.740 0.001 0.000 0.248 269 N C -0.829 174.993 175.510 0.521 0.000 1.044 269 N CA 1.132 54.411 53.050 0.382 0.000 0.851 269 N CB -0.523 38.106 38.487 0.237 0.000 1.136 269 N HN 0.581 nan 8.380 nan 0.000 0.572 270 K N -0.878 119.847 120.400 0.541 0.000 2.346 270 K HA 0.694 5.015 4.320 0.001 0.000 0.238 270 K C 1.202 177.947 176.600 0.242 0.000 1.039 270 K CA -0.393 56.102 56.287 0.346 0.000 0.861 270 K CB 1.372 33.991 32.500 0.200 0.000 1.278 270 K HN 0.060 nan 8.250 nan 0.000 0.460 271 G N 1.059 109.895 108.800 0.059 0.000 2.675 271 G HA2 -0.384 3.576 3.960 0.001 0.000 0.312 271 G HA3 -0.384 3.576 3.960 0.001 0.000 0.312 271 G C 0.729 175.424 174.900 -0.342 0.000 1.186 271 G CA 0.670 45.667 45.100 -0.170 0.000 0.965 271 G HN 0.704 nan 8.290 nan 0.000 0.548 272 E N 0.265 119.921 120.200 -0.906 0.000 2.299 272 E HA 0.178 4.529 4.350 0.001 0.000 0.193 272 E C 0.265 176.789 176.600 -0.126 0.000 0.998 272 E CA -0.021 56.052 56.400 -0.546 0.000 0.851 272 E CB 0.086 29.319 29.700 -0.778 0.000 0.795 272 E HN 0.292 nan 8.360 nan 0.000 0.492 273 F N 0.632 120.680 119.950 0.163 0.000 2.504 273 F HA 0.111 4.639 4.527 0.001 0.000 0.369 273 F C 1.276 177.191 175.800 0.191 0.000 1.082 273 F CA 0.031 58.150 58.000 0.198 0.000 1.216 273 F CB 0.341 39.488 39.000 0.245 0.000 1.108 273 F HN -0.119 nan 8.300 nan 0.000 0.554 274 I N 1.699 122.446 120.570 0.294 0.000 3.300 274 I HA 0.038 4.209 4.170 0.001 0.000 0.279 274 I C -0.785 175.508 176.117 0.293 0.000 1.172 274 I CA 0.190 61.576 61.300 0.144 0.000 1.431 274 I CB 0.423 38.357 38.000 -0.110 0.000 1.240 274 I HN 0.392 nan 8.210 nan 0.000 0.453 275 Y N 1.817 122.218 120.300 0.167 0.000 2.401 275 Y HA 0.485 5.035 4.550 0.001 0.000 0.330 275 Y C -1.167 174.795 175.900 0.103 0.000 1.071 275 Y CA -0.880 57.303 58.100 0.138 0.000 1.049 275 Y CB 1.274 39.845 38.460 0.183 0.000 1.239 275 Y HN 0.002 nan 8.280 nan 0.000 0.437 276 Q N 3.388 122.913 119.800 -0.458 0.000 2.456 276 Q HA 0.598 4.938 4.340 0.001 0.000 0.283 276 Q C -1.402 174.378 176.000 -0.366 0.000 1.084 276 Q CA -1.496 54.121 55.803 -0.310 0.000 0.801 276 Q CB 3.093 31.698 28.738 -0.221 0.000 1.434 276 Q HN 0.444 nan 8.270 nan 0.000 0.419 277 V N 2.506 122.347 119.914 -0.122 0.000 2.521 277 V HA 0.019 4.140 4.120 0.001 0.000 0.286 277 V C -0.073 175.860 176.094 -0.269 0.000 1.034 277 V CA -0.126 62.094 62.300 -0.133 0.000 1.045 277 V CB 0.811 32.647 31.823 0.022 0.000 0.974 277 V HN 0.573 nan 8.190 nan 0.000 0.480 278 Q N 4.371 123.950 119.800 -0.368 0.000 2.274 278 Q HA 0.520 4.861 4.340 0.001 0.000 0.256 278 Q C -1.070 174.656 176.000 -0.457 0.000 0.927 278 Q CA -0.012 55.624 55.803 -0.277 0.000 0.939 278 Q CB 1.493 30.131 28.738 -0.167 0.000 1.201 278 Q HN 0.584 nan 8.270 nan 0.000 0.426 279 F N 0.576 120.537 119.950 0.018 0.000 2.540 279 F HA 0.494 5.021 4.527 0.001 0.000 0.317 279 F C 0.209 176.041 175.800 0.053 0.000 1.104 279 F CA -0.558 57.465 58.000 0.038 0.000 0.913 279 F CB 2.109 41.136 39.000 0.046 0.000 1.170 279 F HN 0.468 nan 8.300 nan 0.000 0.450 280 S N 2.009 117.868 115.700 0.266 0.000 2.570 280 S HA 0.529 5.000 4.470 0.001 0.000 0.270 280 S C 0.165 174.916 174.600 0.252 0.000 1.149 280 S CA -0.949 57.364 58.200 0.190 0.000 0.837 280 S CB 1.309 64.575 63.200 0.109 0.000 1.124 280 S HN 0.595 nan 8.310 nan 0.000 0.465 281 L N 1.432 122.759 121.223 0.173 0.000 2.042 281 L HA -0.153 4.187 4.340 0.001 0.000 0.210 281 L C 2.509 179.529 176.870 0.251 0.000 1.076 281 L CA 1.801 56.754 54.840 0.187 0.000 0.749 281 L CB -0.647 41.448 42.059 0.061 0.000 0.893 281 L HN 0.915 nan 8.230 nan 0.000 0.432 282 N N -0.517 118.264 118.700 0.135 0.000 2.463 282 N HA -0.070 4.671 4.740 0.001 0.000 0.181 282 N C 0.792 176.328 175.510 0.044 0.000 1.078 282 N CA 0.539 53.638 53.050 0.082 0.000 0.902 282 N CB 0.294 38.810 38.487 0.049 0.000 0.970 282 N HN 0.415 nan 8.380 nan 0.000 0.451 283 K N 0.074 120.503 120.400 0.048 0.000 3.064 283 K HA 0.372 4.692 4.320 0.001 0.000 0.289 283 K C -0.064 176.496 176.600 -0.068 0.000 0.975 283 K CA -0.800 55.480 56.287 -0.013 0.000 1.380 283 K CB 0.600 33.093 32.500 -0.011 0.000 3.395 283 K HN -0.166 nan 8.250 nan 0.000 1.073 284 R N 1.667 122.158 120.500 -0.016 0.000 2.438 284 R HA 0.178 4.518 4.340 0.001 0.000 0.287 284 R C -0.324 176.136 176.300 0.267 0.000 1.077 284 R CA 0.061 56.180 56.100 0.031 0.000 1.034 284 R CB 0.360 30.713 30.300 0.088 0.000 0.993 284 R HN 0.455 nan 8.270 nan 0.000 0.459 285 H N 0.554 119.749 119.070 0.208 0.000 2.472 285 H HA 0.092 4.648 4.556 0.001 0.000 0.335 285 H C 0.030 175.303 175.328 -0.092 0.000 1.136 285 H CA -0.882 55.229 56.048 0.105 0.000 1.264 285 H CB 1.164 30.945 29.762 0.032 0.000 1.486 285 H HN 0.358 nan 8.280 nan 0.000 0.517 286 N N 2.423 120.923 118.700 -0.334 0.000 2.555 286 N HA -0.052 4.688 4.740 0.001 0.000 0.244 286 N C 0.315 175.543 175.510 -0.470 0.000 1.114 286 N CA 0.015 52.429 53.050 -1.060 0.000 0.963 286 N CB 0.409 38.234 38.487 -1.103 0.000 1.276 286 N HN 0.591 nan 8.380 nan 0.000 0.510 287 E N 0.729 120.717 120.200 -0.353 0.000 2.358 287 E HA -0.091 4.260 4.350 0.001 0.000 0.195 287 E C 1.481 177.894 176.600 -0.312 0.000 1.010 287 E CA 0.360 56.614 56.400 -0.245 0.000 0.856 287 E CB -0.006 29.618 29.700 -0.127 0.000 0.795 287 E HN 0.721 nan 8.360 nan 0.000 0.504 288 S N 0.091 115.567 115.700 -0.373 0.000 2.447 288 S HA -0.092 4.378 4.470 0.001 0.000 0.233 288 S C 2.148 176.622 174.600 -0.211 0.000 1.006 288 S CA 0.744 58.724 58.200 -0.367 0.000 0.957 288 S CB -0.440 62.477 63.200 -0.472 0.000 0.773 288 S HN 0.030 nan 8.310 nan 0.000 0.507 289 V N 2.482 122.293 119.914 -0.170 0.000 2.370 289 V HA -0.269 3.852 4.120 0.001 0.000 0.252 289 V C 2.815 178.815 176.094 -0.157 0.000 1.068 289 V CA 2.431 64.696 62.300 -0.059 0.000 1.061 289 V CB -0.853 30.893 31.823 -0.129 0.000 0.656 289 V HN 0.558 nan 8.190 nan 0.000 0.455 290 R N -0.725 119.498 120.500 -0.462 0.000 2.235 290 R HA 0.038 4.378 4.340 0.001 0.000 0.213 290 R C 2.113 178.217 176.300 -0.327 0.000 1.059 290 R CA 0.673 56.404 56.100 -0.615 0.000 0.997 290 R CB -0.223 29.421 30.300 -1.093 0.000 0.884 290 R HN 0.377 nan 8.270 nan 0.000 0.462 291 I N 0.270 120.662 120.570 -0.296 0.000 2.286 291 I HA -0.235 3.935 4.170 0.001 0.000 0.248 291 I C 1.440 177.297 176.117 -0.433 0.000 1.115 291 I CA 1.743 62.776 61.300 -0.444 0.000 1.392 291 I CB -0.524 36.962 38.000 -0.857 0.000 1.065 291 I HN 0.099 nan 8.210 nan 0.000 0.418 292 F N 0.408 120.363 119.950 0.008 0.000 2.789 292 F HA 0.160 4.687 4.527 0.001 0.000 0.300 292 F C 1.180 177.109 175.800 0.216 0.000 1.132 292 F CA -0.021 58.064 58.000 0.141 0.000 1.404 292 F CB -0.488 38.645 39.000 0.221 0.000 1.114 292 F HN -0.169 nan 8.300 nan 0.000 0.584 293 L N 2.951 124.303 121.223 0.215 0.000 2.371 293 L HA 0.279 4.619 4.340 0.001 0.000 0.272 293 L C -2.102 174.777 176.870 0.014 0.000 1.124 293 L CA -2.177 52.765 54.840 0.170 0.000 0.816 293 L CB 0.288 42.366 42.059 0.031 0.000 1.129 293 L HN -0.271 nan 8.230 nan 0.000 0.448 294 P HA -0.031 nan 4.420 nan 0.000 0.267 294 P C -0.233 177.011 177.300 -0.093 0.000 1.205 294 P CA -0.039 62.815 63.100 -0.411 0.000 0.765 294 P CB 0.907 32.026 31.700 -0.967 0.000 0.828 295 S N 3.675 119.400 115.700 0.042 0.000 2.549 295 S HA -0.004 4.467 4.470 0.001 0.000 0.286 295 S C 0.616 175.283 174.600 0.113 0.000 1.314 295 S CA -0.103 58.174 58.200 0.128 0.000 1.062 295 S CB -0.499 62.828 63.200 0.212 0.000 0.865 295 S HN 0.369 nan 8.310 nan 0.000 0.498 296 R N 1.725 122.308 120.500 0.139 0.000 3.387 296 R HA -0.150 4.190 4.340 0.001 0.000 0.254 296 R C 1.449 177.794 176.300 0.075 0.000 1.006 296 R CA 1.124 57.285 56.100 0.103 0.000 0.677 296 R CB -3.419 26.941 30.300 0.099 0.000 1.063 296 R HN 1.002 nan 8.270 nan 0.000 0.453 297 S N -1.853 113.889 115.700 0.070 0.000 2.486 297 S HA 0.296 4.767 4.470 0.001 0.000 0.220 297 S C 1.798 176.517 174.600 0.199 0.000 1.011 297 S CA 0.763 59.023 58.200 0.101 0.000 0.921 297 S CB 0.780 64.000 63.200 0.034 0.000 0.785 297 S HN 2.033 nan 8.310 nan 0.000 0.517 298 G N 2.312 111.202 108.800 0.151 0.000 2.160 298 G HA2 -0.288 3.672 3.960 0.001 0.000 0.251 298 G HA3 -0.288 3.672 3.960 0.001 0.000 0.251 298 G C 0.532 175.655 174.900 0.371 0.000 1.008 298 G CA 0.446 45.668 45.100 0.204 0.000 0.724 298 G HN 1.010 nan 8.290 nan 0.000 0.514 299 I N -1.175 119.571 120.570 0.292 0.000 3.251 299 I HA 0.388 4.559 4.170 0.001 0.000 0.277 299 I C 1.072 177.385 176.117 0.327 0.000 1.268 299 I CA 0.658 62.178 61.300 0.366 0.000 1.449 299 I CB 0.091 38.301 38.000 0.350 0.000 1.083 299 I HN 0.413 nan 8.210 nan 0.000 0.464 300 S N 0.298 116.091 115.700 0.154 0.000 2.677 300 S HA 0.755 5.225 4.470 0.001 0.000 0.304 300 S C 0.769 175.128 174.600 -0.401 0.000 1.108 300 S CA -0.259 57.928 58.200 -0.022 0.000 0.944 300 S CB 1.943 65.182 63.200 0.065 0.000 1.127 300 S HN 0.172 nan 8.310 nan 0.000 0.511 301 A N 0.026 122.439 122.820 -0.678 0.000 2.167 301 A HA 0.256 4.577 4.320 0.001 0.000 0.214 301 A C 0.165 177.464 177.584 -0.474 0.000 1.151 301 A CA 0.272 51.820 52.037 -0.814 0.000 0.735 301 A CB -0.881 17.759 19.000 -0.601 0.000 0.802 301 A HN 0.736 nan 8.150 nan 0.000 0.467 302 Y N -0.315 119.819 120.300 -0.276 0.000 2.457 302 Y HA 0.118 4.669 4.550 0.001 0.000 0.341 302 Y C 1.572 177.370 175.900 -0.169 0.000 1.240 302 Y CA 0.393 58.363 58.100 -0.216 0.000 1.437 302 Y CB 0.334 38.638 38.460 -0.260 0.000 1.328 302 Y HN 0.338 nan 8.280 nan 0.000 0.588 303 D N 0.615 121.051 120.400 0.060 0.000 2.149 303 D HA -0.097 4.543 4.640 0.001 0.000 0.198 303 D C -0.499 175.824 176.300 0.039 0.000 0.990 303 D CA 1.628 55.648 54.000 0.033 0.000 0.839 303 D CB 0.132 40.965 40.800 0.056 0.000 0.948 303 D HN 0.396 nan 8.370 nan 0.000 0.460 304 L N -0.025 121.211 121.223 0.022 0.000 2.513 304 L HA 0.350 4.691 4.340 0.001 0.000 0.261 304 L C -1.043 175.703 176.870 -0.207 0.000 0.945 304 L CA -1.005 53.855 54.840 0.033 0.000 0.848 304 L CB 2.310 44.530 42.059 0.268 0.000 1.334 304 L HN -0.230 nan 8.230 nan 0.000 0.407 305 E N 0.961 121.079 120.200 -0.138 0.000 2.301 305 E HA 0.229 4.579 4.350 0.001 0.000 0.275 305 E C -0.534 175.933 176.600 -0.221 0.000 1.030 305 E CA -0.203 56.031 56.400 -0.277 0.000 0.852 305 E CB 1.011 30.652 29.700 -0.100 0.000 1.060 305 E HN 0.279 nan 8.360 nan 0.000 0.401 306 Y N 1.050 121.161 120.300 -0.315 0.000 2.343 306 Y HA 0.189 4.740 4.550 0.001 0.000 0.294 306 Y C 1.863 177.620 175.900 -0.237 0.000 1.122 306 Y CA 0.621 58.389 58.100 -0.553 0.000 1.173 306 Y CB -0.324 37.666 38.460 -0.783 0.000 1.077 306 Y HN 0.770 nan 8.280 nan 0.000 0.542 307 G N -0.114 108.697 108.800 0.019 0.000 2.283 307 G HA2 -0.315 3.646 3.960 0.001 0.000 0.280 307 G HA3 -0.315 3.646 3.960 0.001 0.000 0.280 307 G C 1.168 176.099 174.900 0.052 0.000 1.029 307 G CA 0.728 45.879 45.100 0.086 0.000 0.840 307 G HN 0.352 nan 8.290 nan 0.000 0.505 308 S N -1.421 114.245 115.700 -0.056 0.000 2.461 308 S HA 0.214 4.684 4.470 0.001 0.000 0.228 308 S C 0.654 175.231 174.600 -0.038 0.000 1.005 308 S CA 0.955 59.114 58.200 -0.067 0.000 0.942 308 S CB 0.185 63.250 63.200 -0.225 0.000 0.776 308 S HN 0.636 nan 8.310 nan 0.000 0.514 309 L N 2.162 123.322 121.223 -0.105 0.000 2.457 309 L HA 0.505 4.845 4.340 0.001 0.000 0.266 309 L C -1.605 175.294 176.870 0.048 0.000 0.979 309 L CA -0.215 54.586 54.840 -0.064 0.000 0.857 309 L CB 1.197 43.123 42.059 -0.221 0.000 1.213 309 L HN -0.069 nan 8.230 nan 0.000 0.418 310 I N 6.569 127.162 120.570 0.038 0.000 2.465 310 I HA 0.499 4.670 4.170 0.001 0.000 0.291 310 I C -2.300 173.840 176.117 0.038 0.000 1.014 310 I CA -2.095 59.243 61.300 0.064 0.000 1.093 310 I CB 1.934 39.960 38.000 0.042 0.000 1.267 310 I HN 0.386 nan 8.210 nan 0.000 0.431 311 P HA 0.152 nan 4.420 nan 0.000 0.275 311 P C -0.176 177.267 177.300 0.240 0.000 1.228 311 P CA -0.056 63.172 63.100 0.213 0.000 0.786 311 P CB 0.507 32.402 31.700 0.326 0.000 0.927 312 T N -1.585 113.183 114.554 0.357 0.000 2.913 312 T HA 0.085 4.435 4.350 0.001 0.000 0.297 312 T C 1.294 176.144 174.700 0.251 0.000 1.029 312 T CA -0.520 61.764 62.100 0.306 0.000 1.104 312 T CB 0.796 69.868 68.868 0.339 0.000 0.964 312 T HN 0.329 nan 8.240 nan 0.000 0.532 313 K N 1.540 122.076 120.400 0.228 0.000 2.103 313 K HA -0.155 4.166 4.320 0.001 0.000 0.207 313 K C 1.973 178.658 176.600 0.142 0.000 1.048 313 K CA 1.958 58.396 56.287 0.252 0.000 0.930 313 K CB -1.108 31.521 32.500 0.215 0.000 0.716 313 K HN 0.857 nan 8.250 nan 0.000 0.444 314 E N -0.365 119.917 120.200 0.137 0.000 2.077 314 E HA -0.008 4.343 4.350 0.001 0.000 0.193 314 E C 1.692 178.402 176.600 0.183 0.000 0.989 314 E CA 1.616 58.085 56.400 0.115 0.000 0.800 314 E CB -0.454 29.288 29.700 0.071 0.000 0.746 314 E HN 0.556 nan 8.360 nan 0.000 0.452 315 F N 0.565 120.592 119.950 0.128 0.000 2.113 315 F HA -0.149 4.378 4.527 0.001 0.000 0.297 315 F C 1.979 177.931 175.800 0.253 0.000 1.103 315 F CA 0.838 58.967 58.000 0.214 0.000 1.248 315 F CB -0.444 38.739 39.000 0.306 0.000 0.999 315 F HN -0.157 nan 8.300 nan 0.000 0.475 316 V N 0.510 120.314 119.914 -0.183 0.000 2.332 316 V HA -0.318 3.802 4.120 0.001 0.000 0.248 316 V C 2.042 177.900 176.094 -0.393 0.000 1.055 316 V CA 2.387 64.291 62.300 -0.660 0.000 1.038 316 V CB -0.771 30.253 31.823 -1.331 0.000 0.651 316 V HN 0.345 nan 8.190 nan 0.000 0.450 317 E N 0.237 120.311 120.200 -0.210 0.000 2.511 317 E HA -0.069 4.281 4.350 0.001 0.000 0.196 317 E C 2.092 178.686 176.600 -0.011 0.000 1.066 317 E CA 0.836 57.181 56.400 -0.092 0.000 0.871 317 E CB -0.058 29.634 29.700 -0.013 0.000 0.863 317 E HN 0.752 nan 8.360 nan 0.000 0.520 318 S N 0.033 115.749 115.700 0.027 0.000 2.527 318 S HA 0.005 4.475 4.470 0.001 0.000 0.222 318 S C 0.518 175.124 174.600 0.009 0.000 0.985 318 S CA -0.253 57.981 58.200 0.057 0.000 0.921 318 S CB -0.211 63.059 63.200 0.117 0.000 0.772 318 S HN -0.030 nan 8.310 nan 0.000 0.529 319 F N 2.838 122.600 119.950 -0.312 0.000 2.496 319 F HA 0.343 4.870 4.527 0.001 0.000 0.344 319 F C 1.060 176.624 175.800 -0.393 0.000 1.155 319 F CA -1.013 56.616 58.000 -0.619 0.000 1.302 319 F CB 0.235 38.902 39.000 -0.555 0.000 1.159 319 F HN 0.180 nan 8.300 nan 0.000 0.595 320 E N 1.283 121.318 120.200 -0.275 0.000 2.413 320 E HA 0.229 4.579 4.350 0.001 0.000 0.263 320 E C -0.069 176.495 176.600 -0.061 0.000 1.015 320 E CA -0.376 55.950 56.400 -0.124 0.000 0.916 320 E CB 0.503 30.134 29.700 -0.114 0.000 0.947 320 E HN 0.592 nan 8.360 nan 0.000 0.440 321 K N 2.066 122.446 120.400 -0.033 0.000 2.448 321 K HA 0.230 4.551 4.320 0.001 0.000 0.278 321 K C 1.008 177.597 176.600 -0.018 0.000 1.009 321 K CA 0.311 56.585 56.287 -0.023 0.000 0.995 321 K CB -0.100 32.394 32.500 -0.011 0.000 0.917 321 K HN 0.886 nan 8.250 nan 0.000 0.481 322 G N 0.834 109.622 108.800 -0.019 0.000 2.162 322 G HA2 -0.225 3.735 3.960 0.001 0.000 0.260 322 G HA3 -0.225 3.735 3.960 0.001 0.000 0.260 322 G C 0.129 175.023 174.900 -0.011 0.000 0.976 322 G CA 0.261 45.355 45.100 -0.011 0.000 0.655 322 G HN 1.011 nan 8.290 nan 0.000 0.533 323 D N 0.473 120.858 120.400 -0.024 0.000 2.401 323 D HA 0.145 4.785 4.640 0.001 0.000 0.254 323 D C 1.469 177.753 176.300 -0.028 0.000 1.192 323 D CA 0.082 54.073 54.000 -0.015 0.000 0.885 323 D CB 0.706 41.501 40.800 -0.008 0.000 1.147 323 D HN 0.365 nan 8.370 nan 0.000 0.478 324 K N 3.798 124.209 120.400 0.019 0.000 2.211 324 K HA -0.164 4.157 4.320 0.001 0.000 0.204 324 K C 1.689 178.267 176.600 -0.036 0.000 1.047 324 K CA 0.888 57.201 56.287 0.043 0.000 0.935 324 K CB 0.212 32.791 32.500 0.131 0.000 0.728 324 K HN 0.361 nan 8.250 nan 0.000 0.452 325 R N -0.306 120.083 120.500 -0.186 0.000 2.152 325 R HA -0.080 4.261 4.340 0.001 0.000 0.232 325 R C 1.774 177.848 176.300 -0.377 0.000 1.117 325 R CA 1.807 57.568 56.100 -0.564 0.000 0.981 325 R CB -0.179 29.706 30.300 -0.692 0.000 0.870 325 R HN 0.366 nan 8.270 nan 0.000 0.451 326 T N -1.649 112.721 114.554 -0.308 0.000 3.122 326 T HA 0.140 4.490 4.350 0.001 0.000 0.250 326 T C 0.309 174.955 174.700 -0.090 0.000 1.067 326 T CA -0.322 61.633 62.100 -0.242 0.000 0.966 326 T CB 0.240 68.845 68.868 -0.439 0.000 1.002 326 T HN -0.091 nan 8.240 nan 0.000 0.542 327 E N 2.420 122.588 120.200 -0.054 0.000 2.383 327 E HA 0.207 4.557 4.350 0.001 0.000 0.264 327 E C 0.154 176.765 176.600 0.019 0.000 1.050 327 E CA -0.175 56.221 56.400 -0.007 0.000 0.896 327 E CB 0.797 30.500 29.700 0.004 0.000 0.982 327 E HN 0.440 nan 8.360 nan 0.000 0.424 328 E N 1.910 122.125 120.200 0.025 0.000 2.465 328 E HA -0.134 4.216 4.350 0.001 0.000 0.260 328 E C -0.430 176.133 176.600 -0.062 0.000 0.980 328 E CA 0.565 56.975 56.400 0.017 0.000 0.927 328 E CB 0.105 29.819 29.700 0.023 0.000 0.934 328 E HN 0.415 nan 8.360 nan 0.000 0.459 329 K N 2.096 122.382 120.400 -0.191 0.000 3.129 329 K HA -0.255 4.065 4.320 0.001 0.000 0.273 329 K C 0.273 176.867 176.600 -0.010 0.000 1.123 329 K CA 0.695 56.677 56.287 -0.509 0.000 0.800 329 K CB -0.817 31.267 32.500 -0.693 0.000 1.238 329 K HN 0.557 nan 8.250 nan 0.000 0.492 330 Q N -0.681 119.163 119.800 0.073 0.000 2.225 330 Q HA 0.127 4.467 4.340 0.001 0.000 0.357 330 Q C 1.435 177.547 176.000 0.186 0.000 1.007 330 Q CA 0.667 56.558 55.803 0.148 0.000 0.776 330 Q CB -0.451 28.318 28.738 0.051 0.000 2.677 330 Q HN 0.307 nan 8.270 nan 0.000 0.438 331 Y N -0.729 119.399 120.300 -0.287 0.000 2.475 331 Y HA 0.141 4.692 4.550 0.001 0.000 0.289 331 Y C 0.519 175.931 175.900 -0.814 0.000 1.121 331 Y CA -0.117 57.590 58.100 -0.656 0.000 1.257 331 Y CB 0.254 38.135 38.460 -0.967 0.000 1.026 331 Y HN 0.031 nan 8.280 nan 0.000 0.555 332 F N -0.839 119.240 119.950 0.215 0.000 2.611 332 F HA 0.505 5.032 4.527 0.001 0.000 0.324 332 F C -0.586 175.398 175.800 0.306 0.000 1.061 332 F CA -1.870 56.291 58.000 0.269 0.000 0.954 332 F CB 1.681 40.740 39.000 0.099 0.000 1.301 332 F HN -0.281 nan 8.300 nan 0.000 0.482 333 F N -1.728 118.391 119.950 0.281 0.000 2.626 333 F HA 0.690 5.218 4.527 0.001 0.000 0.311 333 F C -0.076 175.873 175.800 0.248 0.000 1.088 333 F CA -1.244 56.807 58.000 0.085 0.000 0.949 333 F CB 1.528 40.381 39.000 -0.245 0.000 1.322 333 F HN 0.448 nan 8.300 nan 0.000 0.461 334 T N -1.817 112.790 114.554 0.088 0.000 3.130 334 T HA 0.348 4.699 4.350 0.001 0.000 0.288 334 T C -0.586 174.084 174.700 -0.051 0.000 0.936 334 T CA 0.381 62.481 62.100 -0.001 0.000 0.897 334 T CB -1.032 67.862 68.868 0.043 0.000 1.178 334 T HN 1.008 nan 8.240 nan 0.000 0.543 335 N N -0.423 118.263 118.700 -0.024 0.000 2.405 335 N HA 0.611 5.351 4.740 0.001 0.000 0.274 335 N C -1.868 173.690 175.510 0.080 0.000 1.170 335 N CA -0.863 52.108 53.050 -0.132 0.000 0.848 335 N CB 1.591 39.870 38.487 -0.346 0.000 1.629 335 N HN 0.199 nan 8.380 nan 0.000 0.481 336 Y N -0.596 119.608 120.300 -0.160 0.000 2.573 336 Y HA 0.357 4.907 4.550 0.001 0.000 0.328 336 Y C -1.019 174.835 175.900 -0.077 0.000 1.170 336 Y CA -0.692 57.400 58.100 -0.013 0.000 1.078 336 Y CB 1.649 40.264 38.460 0.258 0.000 1.341 336 Y HN 0.583 nan 8.280 nan 0.000 0.459 337 K N 1.756 122.028 120.400 -0.214 0.000 2.414 337 K HA 0.453 4.773 4.320 0.001 0.000 0.272 337 K C 0.419 177.086 176.600 0.112 0.000 0.993 337 K CA 0.156 56.383 56.287 -0.100 0.000 0.964 337 K CB 0.473 32.886 32.500 -0.144 0.000 0.925 337 K HN 0.921 nan 8.250 nan 0.000 0.487 338 G N 0.969 109.742 108.800 -0.045 0.000 2.432 338 G HA2 0.010 3.971 3.960 0.001 0.000 0.239 338 G HA3 0.010 3.971 3.960 0.001 0.000 0.239 338 G C -0.151 174.913 174.900 0.273 0.000 1.291 338 G CA -0.180 44.962 45.100 0.069 0.000 0.863 338 G HN 0.763 nan 8.290 nan 0.000 0.560 339 H N 3.169 122.458 119.070 0.366 0.000 2.652 339 H HA 0.110 4.667 4.556 0.001 0.000 0.349 339 H C -1.433 174.051 175.328 0.259 0.000 1.099 339 H CA -1.425 54.781 56.048 0.263 0.000 1.417 339 H CB 2.011 31.897 29.762 0.207 0.000 1.457 339 H HN 0.158 nan 8.280 nan 0.000 0.568 340 P HA -0.148 nan 4.420 nan 0.000 0.222 340 P C 1.385 178.748 177.300 0.106 0.000 1.147 340 P CA 1.465 64.547 63.100 -0.030 0.000 0.790 340 P CB 0.120 31.733 31.700 -0.145 0.000 0.780 341 S N -1.465 114.389 115.700 0.256 0.000 2.515 341 S HA -0.007 4.463 4.470 0.001 0.000 0.231 341 S C 1.566 176.247 174.600 0.135 0.000 0.987 341 S CA 0.728 59.066 58.200 0.230 0.000 0.936 341 S CB -0.564 62.803 63.200 0.278 0.000 0.766 341 S HN 0.054 nan 8.310 nan 0.000 0.528 342 K N -0.142 120.348 120.400 0.149 0.000 2.391 342 K HA 0.395 4.716 4.320 0.001 0.000 0.197 342 K C -0.700 175.646 176.600 -0.424 0.000 1.087 342 K CA 0.136 56.350 56.287 -0.121 0.000 1.012 342 K CB 0.293 32.715 32.500 -0.129 0.000 0.925 342 K HN 0.440 nan 8.250 nan 0.000 0.547 343 F N 0.680 120.673 119.950 0.072 0.000 2.563 343 F HA 0.297 4.824 4.527 0.000 0.000 0.316 343 F C 0.486 176.309 175.800 0.038 0.000 1.076 343 F CA -0.968 57.062 58.000 0.052 0.000 0.921 343 F CB 1.595 40.627 39.000 0.052 0.000 1.209 343 F HN -0.333 nan 8.300 nan 0.000 0.462 344 S N 2.375 118.197 115.700 0.205 0.000 2.568 344 S HA 0.219 4.690 4.470 0.001 0.000 0.282 344 S C -2.476 172.195 174.600 0.118 0.000 1.338 344 S CA -0.891 57.383 58.200 0.123 0.000 1.045 344 S CB 0.056 63.312 63.200 0.092 0.000 0.873 344 S HN 0.233 nan 8.310 nan 0.000 0.516 345 P HA 0.200 nan 4.420 nan 0.000 0.266 345 P C 0.931 178.260 177.300 0.048 0.000 1.195 345 P CA 0.767 63.901 63.100 0.056 0.000 0.768 345 P CB 0.104 31.827 31.700 0.038 0.000 0.838 346 G N 1.443 110.264 108.800 0.035 0.000 2.162 346 G HA2 -0.202 3.758 3.960 0.001 0.000 0.260 346 G HA3 -0.202 3.758 3.960 0.001 0.000 0.260 346 G C 0.463 175.379 174.900 0.027 0.000 0.976 346 G CA 0.015 45.130 45.100 0.026 0.000 0.655 346 G HN 0.868 nan 8.290 nan 0.000 0.533 347 A N 0.101 122.946 122.820 0.042 0.000 2.511 347 A HA 0.742 5.063 4.320 0.001 0.000 0.242 347 A C 1.798 179.365 177.584 -0.029 0.000 1.069 347 A CA 0.991 53.047 52.037 0.030 0.000 0.763 347 A CB 0.360 19.409 19.000 0.082 0.000 1.001 347 A HN 1.806 nan 8.150 nan 0.000 0.498 348 A N 2.105 124.909 122.820 -0.026 0.000 1.978 348 A HA -0.148 4.172 4.320 0.001 0.000 0.220 348 A C 1.699 179.236 177.584 -0.079 0.000 1.170 348 A CA 2.132 54.151 52.037 -0.030 0.000 0.636 348 A CB -0.538 18.461 19.000 -0.003 0.000 0.810 348 A HN 0.892 nan 8.150 nan 0.000 0.448 349 E N 0.121 120.197 120.200 -0.207 0.000 2.160 349 E HA -0.142 4.209 4.350 0.001 0.000 0.195 349 E C 1.727 178.100 176.600 -0.379 0.000 0.991 349 E CA 0.989 57.138 56.400 -0.418 0.000 0.810 349 E CB -0.404 28.676 29.700 -1.033 0.000 0.742 349 E HN 0.679 nan 8.360 nan 0.000 0.466 350 L N 0.778 121.837 121.223 -0.275 0.000 2.265 350 L HA -0.156 4.184 4.340 0.001 0.000 0.215 350 L C 2.022 178.846 176.870 -0.076 0.000 1.117 350 L CA 0.866 55.623 54.840 -0.139 0.000 0.782 350 L CB -0.257 41.768 42.059 -0.057 0.000 0.914 350 L HN 0.136 nan 8.230 nan 0.000 0.441 351 E N -0.961 119.213 120.200 -0.043 0.000 2.102 351 E HA 0.096 4.446 4.350 0.001 0.000 0.190 351 E C 0.190 176.849 176.600 0.098 0.000 0.971 351 E CA 0.618 57.028 56.400 0.017 0.000 0.821 351 E CB 0.491 30.209 29.700 0.030 0.000 0.777 351 E HN 0.252 nan 8.360 nan 0.000 0.460 355 L N 2.482 123.665 121.223 -0.067 0.000 2.558 355 L HA 0.217 4.557 4.340 0.001 0.000 0.225 355 L C 0.628 177.552 176.870 0.089 0.000 1.128 355 L CA 0.141 54.975 54.840 -0.009 0.000 0.868 355 L CB -0.668 41.344 42.059 -0.077 0.000 1.006 355 L HN 0.520 nan 8.230 nan 0.000 0.454 356 N N 0.269 118.987 118.700 0.029 0.000 2.721 356 N HA -0.153 4.588 4.740 0.001 0.000 0.249 356 N C 0.146 175.631 175.510 -0.043 0.000 1.072 356 N CA 0.350 53.400 53.050 -0.000 0.000 0.710 356 N CB -1.007 37.495 38.487 0.025 0.000 0.993 356 N HN 0.590 nan 8.380 nan 0.000 0.547 357 G N -1.442 107.292 108.800 -0.109 0.000 2.328 357 G HA2 0.362 4.322 3.960 0.001 0.000 0.295 357 G HA3 0.362 4.322 3.960 0.001 0.000 0.295 357 G C -1.858 172.783 174.900 -0.431 0.000 1.413 357 G CA -1.027 43.871 45.100 -0.336 0.000 0.817 357 G HN 0.066 nan 8.290 nan 0.000 0.546 358 Y N -0.192 119.884 120.300 -0.374 0.000 2.304 358 Y HA 0.696 5.246 4.550 0.001 0.000 0.328 358 Y C -0.106 175.443 175.900 -0.585 0.000 1.123 358 Y CA -0.327 57.588 58.100 -0.308 0.000 1.218 358 Y CB 1.151 39.466 38.460 -0.241 0.000 1.207 358 Y HN 0.473 nan 8.280 nan 0.000 0.495 359 Y N 1.462 121.884 120.300 0.204 0.000 2.545 359 Y HA 0.506 5.056 4.550 0.001 0.000 0.348 359 Y C -0.465 175.777 175.900 0.570 0.000 1.002 359 Y CA -1.402 56.835 58.100 0.228 0.000 1.039 359 Y CB 1.370 39.744 38.460 -0.143 0.000 1.271 359 Y HN 0.362 nan 8.280 nan 0.000 0.467 360 I N 2.369 123.344 120.570 0.674 0.000 2.452 360 I HA -0.061 4.110 4.170 0.001 0.000 0.287 360 I C -0.032 176.370 176.117 0.475 0.000 1.079 360 I CA 0.451 62.013 61.300 0.437 0.000 1.387 360 I CB 0.373 38.470 38.000 0.162 0.000 1.404 360 I HN 0.676 nan 8.210 nan 0.000 0.522 361 Y N 5.988 126.334 120.300 0.076 0.000 2.467 361 Y HA 0.135 4.685 4.550 0.001 0.000 0.250 361 Y C 1.982 177.711 175.900 -0.285 0.000 1.155 361 Y CA 0.190 58.188 58.100 -0.171 0.000 1.249 361 Y CB 0.099 38.418 38.460 -0.235 0.000 1.146 361 Y HN 0.515 nan 8.280 nan 0.000 0.524 362 K N -0.311 119.779 120.400 -0.517 0.000 2.152 362 K HA -0.138 4.182 4.320 0.001 0.000 0.206 362 K C 0.037 176.075 176.600 -0.937 0.000 1.048 362 K CA 1.614 57.363 56.287 -0.896 0.000 0.933 362 K CB -0.155 31.409 32.500 -1.559 0.000 0.721 362 K HN 0.250 nan 8.250 nan 0.000 0.447 363 F N -0.678 119.074 119.950 -0.330 0.000 2.791 363 F HA 0.216 4.744 4.527 0.001 0.000 0.308 363 F C -0.247 175.423 175.800 -0.217 0.000 1.138 363 F CA -0.943 56.901 58.000 -0.259 0.000 1.294 363 F CB -0.064 38.724 39.000 -0.353 0.000 0.975 363 F HN -0.160 nan 8.300 nan 0.000 0.512 364 F N 2.635 122.337 119.950 -0.414 0.000 2.600 364 F HA 0.168 4.696 4.527 0.001 0.000 0.345 364 F C 0.785 176.373 175.800 -0.354 0.000 1.271 364 F CA -0.954 56.730 58.000 -0.526 0.000 1.138 364 F CB -0.250 38.008 39.000 -1.237 0.000 1.449 364 F HN -0.082 nan 8.300 nan 0.000 0.645 365 D N 4.412 124.684 120.400 -0.214 0.000 2.357 365 D HA -0.080 4.561 4.640 0.001 0.000 0.265 365 D C 1.218 177.410 176.300 -0.180 0.000 1.334 365 D CA 0.506 54.426 54.000 -0.133 0.000 0.984 365 D CB 0.717 41.457 40.800 -0.100 0.000 1.077 365 D HN 0.744 nan 8.370 nan 0.000 0.514 366 Q N 2.531 122.327 119.800 -0.006 0.000 2.084 366 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 366 Q C 1.764 177.793 176.000 0.049 0.000 0.978 366 Q CA 1.265 57.141 55.803 0.121 0.000 0.844 366 Q CB 0.242 29.130 28.738 0.251 0.000 0.898 366 Q HN 0.455 nan 8.270 nan 0.000 0.426 367 V N 0.763 120.686 119.914 0.014 0.000 2.332 367 V HA -0.306 3.814 4.120 0.001 0.000 0.248 367 V C 2.295 178.342 176.094 -0.078 0.000 1.055 367 V CA 1.835 64.128 62.300 -0.010 0.000 1.038 367 V CB -1.081 30.736 31.823 -0.011 0.000 0.651 367 V HN 0.541 nan 8.190 nan 0.000 0.450 368 A N -0.309 122.434 122.820 -0.128 0.000 1.877 368 A HA -0.153 4.168 4.320 0.001 0.000 0.216 368 A C 2.374 179.770 177.584 -0.315 0.000 1.186 368 A CA 2.136 54.046 52.037 -0.212 0.000 0.620 368 A CB -0.665 18.248 19.000 -0.145 0.000 0.822 368 A HN 0.340 nan 8.150 nan 0.000 0.443 369 V N 0.443 120.196 119.914 -0.269 0.000 2.358 369 V HA -0.183 3.938 4.120 0.001 0.000 0.246 369 V C 1.998 178.023 176.094 -0.115 0.000 1.047 369 V CA 2.231 64.363 62.300 -0.280 0.000 1.035 369 V CB -0.705 30.720 31.823 -0.662 0.000 0.658 369 V HN 0.480 nan 8.190 nan 0.000 0.452 370 D N -0.731 119.691 120.400 0.035 0.000 2.213 370 D HA -0.027 4.614 4.640 0.001 0.000 0.205 370 D C 1.785 178.215 176.300 0.217 0.000 0.961 370 D CA 1.159 55.296 54.000 0.229 0.000 0.853 370 D CB 0.122 41.066 40.800 0.240 0.000 0.967 370 D HN 0.494 nan 8.370 nan 0.000 0.496 371 N N -1.711 117.014 118.700 0.042 0.000 2.979 371 N HA -0.044 4.696 4.740 0.001 0.000 0.247 371 N C 1.489 176.947 175.510 -0.086 0.000 1.012 371 N CA 0.927 53.994 53.050 0.029 0.000 1.061 371 N CB 0.528 39.026 38.487 0.018 0.000 1.677 371 N HN 0.018 nan 8.380 nan 0.000 0.558 372 T N -1.746 112.709 114.554 -0.164 0.000 3.044 372 T HA 0.342 4.693 4.350 0.001 0.000 0.255 372 T C 1.196 175.695 174.700 -0.335 0.000 1.073 372 T CA 0.659 62.635 62.100 -0.207 0.000 1.125 372 T CB -0.029 68.732 68.868 -0.179 0.000 0.908 372 T HN 0.293 nan 8.240 nan 0.000 0.480 373 A N 1.075 123.552 122.820 -0.571 0.000 2.798 373 A HA -0.184 4.137 4.320 0.001 0.000 0.282 373 A C 0.342 177.631 177.584 -0.492 0.000 1.464 373 A CA 1.375 52.807 52.037 -1.009 0.000 0.844 373 A CB -2.397 16.058 19.000 -0.909 0.000 1.006 373 A HN 0.696 nan 8.150 nan 0.000 0.577 374 K N 0.304 120.491 120.400 -0.356 0.000 2.756 374 K HA 0.354 4.674 4.320 0.001 0.000 0.218 374 K C -0.308 176.122 176.600 -0.283 0.000 1.057 374 K CA 0.232 56.289 56.287 -0.383 0.000 1.056 374 K CB 1.410 33.550 32.500 -0.600 0.000 1.235 374 K HN 0.403 nan 8.250 nan 0.000 0.547 375 S N 1.863 117.484 115.700 -0.132 0.000 2.528 375 S HA 0.069 4.539 4.470 0.001 0.000 0.277 375 S C 0.287 174.859 174.600 -0.047 0.000 1.297 375 S CA -0.370 57.775 58.200 -0.091 0.000 1.052 375 S CB 0.397 63.547 63.200 -0.082 0.000 0.917 375 S HN 0.576 nan 8.310 nan 0.000 0.492 376 D N 4.097 124.495 120.400 -0.004 0.000 2.670 376 D HA 0.141 4.781 4.640 0.001 0.000 0.255 376 D C -0.181 176.181 176.300 0.105 0.000 1.286 376 D CA -0.452 53.601 54.000 0.089 0.000 0.830 376 D CB -0.281 40.563 40.800 0.075 0.000 1.065 376 D HN 0.336 nan 8.370 nan 0.000 0.486 377 L N 1.095 122.357 121.223 0.065 0.000 2.281 377 L HA 0.349 4.690 4.340 0.001 0.000 0.285 377 L C -0.215 176.765 176.870 0.183 0.000 1.074 377 L CA -0.344 54.545 54.840 0.082 0.000 0.817 377 L CB 0.487 42.570 42.059 0.040 0.000 1.168 377 L HN -0.165 nan 8.230 nan 0.000 0.434 378 N N 4.194 122.991 118.700 0.162 0.000 2.415 378 N HA 0.088 4.829 4.740 0.001 0.000 0.248 378 N C -1.191 174.447 175.510 0.214 0.000 1.271 378 N CA -0.046 53.130 53.050 0.209 0.000 0.913 378 N CB 0.491 38.957 38.487 -0.035 0.000 1.129 378 N HN 0.673 nan 8.380 nan 0.000 0.444 379 W N 1.259 122.607 121.300 0.080 0.000 2.471 379 W HA 0.319 4.979 4.660 0.001 0.000 0.318 379 W C -0.861 175.612 176.519 -0.077 0.000 1.034 379 W CA -0.546 56.794 57.345 -0.009 0.000 1.224 379 W CB 0.963 30.492 29.460 0.115 0.000 1.335 379 W HN 0.262 nan 8.180 nan 0.000 0.452 380 S N 3.181 118.523 115.700 -0.597 0.000 2.564 380 S HA 0.109 4.579 4.470 0.001 0.000 0.278 380 S C 0.794 175.149 174.600 -0.409 0.000 1.333 380 S CA -0.506 57.445 58.200 -0.415 0.000 1.048 380 S CB 2.177 65.230 63.200 -0.245 0.000 0.900 380 S HN 0.452 nan 8.310 nan 0.000 0.505 381 V N 2.187 122.000 119.914 -0.168 0.000 2.627 381 V HA 0.188 4.308 4.120 0.001 0.000 0.239 381 V C -0.620 175.236 176.094 -0.397 0.000 1.077 381 V CA 0.913 63.096 62.300 -0.195 0.000 1.103 381 V CB -0.190 31.619 31.823 -0.024 0.000 0.802 381 V HN 0.756 nan 8.190 nan 0.000 0.482 382 Y N 0.975 121.369 120.300 0.157 0.000 2.442 382 Y HA 0.699 5.249 4.550 0.001 0.000 0.344 382 Y C 0.199 176.198 175.900 0.164 0.000 0.976 382 Y CA -1.306 56.883 58.100 0.148 0.000 1.040 382 Y CB 1.506 40.050 38.460 0.141 0.000 1.228 382 Y HN 0.224 nan 8.280 nan 0.000 0.451 383 R N 0.950 121.645 120.500 0.325 0.000 2.837 383 R HA 0.391 4.731 4.340 0.001 0.000 0.271 383 R C -0.295 176.137 176.300 0.220 0.000 0.993 383 R CA -0.791 55.479 56.100 0.283 0.000 0.931 383 R CB 0.709 31.227 30.300 0.363 0.000 1.206 383 R HN 0.608 nan 8.270 nan 0.000 0.474 384 Y N 1.832 122.114 120.300 -0.030 0.000 2.151 384 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 384 Y C 1.905 177.825 175.900 0.034 0.000 1.166 384 Y CA 2.695 60.766 58.100 -0.049 0.000 1.163 384 Y CB -0.300 38.110 38.460 -0.083 0.000 0.974 384 Y HN 0.803 nan 8.280 nan 0.000 0.511 385 T N -0.043 114.546 114.554 0.058 0.000 2.665 385 T HA -0.244 4.107 4.350 0.001 0.000 0.268 385 T C 1.593 176.325 174.700 0.053 0.000 1.035 385 T CA 1.690 63.806 62.100 0.026 0.000 1.151 385 T CB -0.523 68.430 68.868 0.142 0.000 0.862 385 T HN 0.400 nan 8.240 nan 0.000 0.438 386 D N 0.763 121.239 120.400 0.127 0.000 2.092 386 D HA -0.100 4.541 4.640 0.001 0.000 0.193 386 D C 2.168 178.550 176.300 0.138 0.000 0.994 386 D CA 0.910 55.008 54.000 0.164 0.000 0.828 386 D CB -0.500 40.445 40.800 0.241 0.000 0.963 386 D HN 0.207 nan 8.370 nan 0.000 0.450 387 V N 0.925 120.905 119.914 0.110 0.000 2.332 387 V HA -0.241 3.879 4.120 0.001 0.000 0.248 387 V C 2.779 178.896 176.094 0.038 0.000 1.055 387 V CA 1.219 63.565 62.300 0.076 0.000 1.038 387 V CB -0.491 31.375 31.823 0.073 0.000 0.651 387 V HN 0.292 nan 8.190 nan 0.000 0.450 388 L N -1.041 120.126 121.223 -0.093 0.000 2.017 388 L HA -0.094 4.247 4.340 0.001 0.000 0.208 388 L C 1.425 178.342 176.870 0.077 0.000 1.073 388 L CA 1.047 55.839 54.840 -0.080 0.000 0.745 388 L CB -0.459 41.461 42.059 -0.231 0.000 0.894 388 L HN 0.253 nan 8.230 nan 0.000 0.432 392 A N 1.155 124.027 122.820 0.087 0.000 1.902 392 A HA -0.181 4.139 4.320 0.001 0.000 0.217 392 A C 1.965 179.547 177.584 -0.002 0.000 1.181 392 A CA 2.202 54.284 52.037 0.074 0.000 0.623 392 A CB -0.767 18.363 19.000 0.217 0.000 0.818 392 A HN 0.700 nan 8.150 nan 0.000 0.443 393 E N -0.224 119.972 120.200 -0.007 0.000 2.028 393 E HA -0.088 4.262 4.350 0.001 0.000 0.191 393 E C 2.136 178.678 176.600 -0.097 0.000 0.988 393 E CA 1.096 57.477 56.400 -0.032 0.000 0.799 393 E CB -0.289 29.460 29.700 0.081 0.000 0.755 393 E HN 0.506 nan 8.360 nan 0.000 0.447 394 A N 1.118 123.901 122.820 -0.061 0.000 1.933 394 A HA -0.217 4.103 4.320 0.001 0.000 0.218 394 A C 2.206 179.661 177.584 -0.214 0.000 1.175 394 A CA 1.540 53.552 52.037 -0.042 0.000 0.628 394 A CB -0.592 18.447 19.000 0.066 0.000 0.814 394 A HN 0.351 nan 8.150 nan 0.000 0.444 395 Q N -0.007 119.568 119.800 -0.376 0.000 2.046 395 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 395 Q C 2.137 177.970 176.000 -0.278 0.000 0.975 395 Q CA 2.071 57.624 55.803 -0.416 0.000 0.836 395 Q CB -0.599 27.695 28.738 -0.739 0.000 0.896 395 Q HN 0.393 nan 8.270 nan 0.000 0.428 396 V N 1.971 121.742 119.914 -0.239 0.000 2.407 396 V HA -0.225 3.895 4.120 0.001 0.000 0.248 396 V C 2.011 177.953 176.094 -0.252 0.000 1.055 396 V CA 1.932 64.111 62.300 -0.202 0.000 1.049 396 V CB -0.505 31.270 31.823 -0.078 0.000 0.662 396 V HN 0.399 nan 8.190 nan 0.000 0.455 397 N N 0.325 118.797 118.700 -0.379 0.000 2.106 397 N HA -0.092 4.648 4.740 0.001 0.000 0.188 397 N C 1.891 177.156 175.510 -0.408 0.000 1.029 397 N CA 1.622 54.314 53.050 -0.598 0.000 0.848 397 N CB -0.319 37.313 38.487 -1.425 0.000 1.007 397 N HN 0.557 nan 8.380 nan 0.000 0.423 398 A N 1.310 123.966 122.820 -0.272 0.000 1.877 398 A HA -0.128 4.193 4.320 0.001 0.000 0.216 398 A C 1.600 179.130 177.584 -0.089 0.000 1.186 398 A CA 1.598 53.582 52.037 -0.089 0.000 0.620 398 A CB -0.214 18.757 19.000 -0.048 0.000 0.822 398 A HN 0.148 nan 8.150 nan 0.000 0.443 399 D N -2.073 118.255 120.400 -0.120 0.000 2.367 399 D HA 0.249 4.889 4.640 0.001 0.000 0.207 399 D C 1.457 177.697 176.300 -0.100 0.000 1.034 399 D CA 1.086 55.027 54.000 -0.099 0.000 0.861 399 D CB 0.178 40.916 40.800 -0.103 0.000 0.943 399 D HN 0.595 nan 8.370 nan 0.000 0.515 400 G N 0.632 109.359 108.800 -0.122 0.000 2.184 400 G HA2 -0.246 3.714 3.960 0.001 0.000 0.264 400 G HA3 -0.246 3.714 3.960 0.001 0.000 0.264 400 G C 0.536 175.370 174.900 -0.110 0.000 0.975 400 G CA 0.825 45.860 45.100 -0.108 0.000 0.642 400 G HN 0.503 nan 8.290 nan 0.000 0.536 401 T N 1.121 115.594 114.554 -0.135 0.000 3.097 401 T HA 0.587 4.937 4.350 0.001 0.000 0.332 401 T C -3.030 171.531 174.700 -0.232 0.000 1.269 401 T CA -0.577 61.430 62.100 -0.155 0.000 1.076 401 T CB 2.600 71.400 68.868 -0.115 0.000 1.209 401 T HN 0.038 nan 8.240 nan 0.000 0.474 402 P HA 0.222 nan 4.420 nan 0.000 0.271 402 P C -0.698 176.416 177.300 -0.312 0.000 1.216 402 P CA -0.276 62.492 63.100 -0.554 0.000 0.771 402 P CB 0.334 31.292 31.700 -1.237 0.000 0.864 403 N N 2.181 120.761 118.700 -0.201 0.000 2.413 403 N HA 0.056 4.797 4.740 0.001 0.000 0.266 403 N C 1.075 176.549 175.510 -0.059 0.000 1.238 403 N CA -0.402 52.595 53.050 -0.087 0.000 0.972 403 N CB 0.028 38.511 38.487 -0.007 0.000 1.210 403 N HN 0.197 nan 8.380 nan 0.000 0.547 404 Q N -0.692 119.099 119.800 -0.016 0.000 2.135 404 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 404 Q C 1.743 177.769 176.000 0.043 0.000 0.981 404 Q CA 1.746 57.553 55.803 0.007 0.000 0.856 404 Q CB -0.338 28.405 28.738 0.008 0.000 0.902 404 Q HN 0.772 nan 8.270 nan 0.000 0.425 405 Q N -0.703 119.138 119.800 0.068 0.000 2.096 405 Q HA -0.091 4.250 4.340 0.001 0.000 0.204 405 Q C 1.968 178.069 176.000 0.170 0.000 0.982 405 Q CA 2.279 58.134 55.803 0.087 0.000 0.850 405 Q CB -0.512 28.253 28.738 0.045 0.000 0.901 405 Q HN 0.380 nan 8.270 nan 0.000 0.422 406 S N -0.285 115.553 115.700 0.230 0.000 2.383 406 S HA -0.049 4.422 4.470 0.001 0.000 0.227 406 S C 1.845 176.624 174.600 0.298 0.000 1.026 406 S CA 1.135 59.499 58.200 0.273 0.000 0.981 406 S CB -0.261 63.023 63.200 0.140 0.000 0.818 406 S HN 0.397 nan 8.310 nan 0.000 0.472 407 I N 1.853 122.511 120.570 0.146 0.000 2.179 407 I HA -0.202 3.968 4.170 0.001 0.000 0.242 407 I C 1.955 178.195 176.117 0.205 0.000 1.088 407 I CA 1.194 62.626 61.300 0.220 0.000 1.357 407 I CB -0.351 37.707 38.000 0.097 0.000 1.051 407 I HN 0.141 nan 8.210 nan 0.000 0.409 408 D N 0.783 121.264 120.400 0.135 0.000 2.144 408 D HA -0.147 4.493 4.640 0.001 0.000 0.199 408 D C 2.222 178.584 176.300 0.104 0.000 0.984 408 D CA 1.300 55.362 54.000 0.105 0.000 0.834 408 D CB -0.224 40.617 40.800 0.069 0.000 0.955 408 D HN 0.332 nan 8.370 nan 0.000 0.465 409 I N 0.256 120.897 120.570 0.118 0.000 2.142 409 I HA -0.246 3.924 4.170 0.001 0.000 0.240 409 I C 2.415 178.586 176.117 0.090 0.000 1.078 409 I CA 0.705 62.061 61.300 0.092 0.000 1.343 409 I CB -0.151 37.918 38.000 0.115 0.000 1.046 409 I HN -0.105 nan 8.210 nan 0.000 0.405 410 V N 1.208 121.190 119.914 0.115 0.000 2.343 410 V HA -0.273 3.848 4.120 0.001 0.000 0.247 410 V C 2.083 178.227 176.094 0.083 0.000 1.051 410 V CA 1.950 64.277 62.300 0.046 0.000 1.036 410 V CB -0.787 31.004 31.823 -0.055 0.000 0.654 410 V HN 0.461 nan 8.190 nan 0.000 0.451 411 N N -0.200 118.575 118.700 0.126 0.000 2.270 411 N HA -0.139 4.602 4.740 0.001 0.000 0.181 411 N C 1.901 177.468 175.510 0.096 0.000 1.016 411 N CA 1.025 54.149 53.050 0.124 0.000 0.870 411 N CB -0.245 38.323 38.487 0.134 0.000 0.979 411 N HN 0.592 nan 8.380 nan 0.000 0.431 412 Q N 0.358 120.210 119.800 0.085 0.000 2.079 412 Q HA 0.058 4.398 4.340 0.001 0.000 0.200 412 Q C 2.001 178.050 176.000 0.082 0.000 0.974 412 Q CA 0.889 56.736 55.803 0.073 0.000 0.840 412 Q CB 0.014 28.790 28.738 0.062 0.000 0.898 412 Q HN 0.378 nan 8.270 nan 0.000 0.430 413 I N 0.105 120.730 120.570 0.091 0.000 2.286 413 I HA -0.241 3.930 4.170 0.001 0.000 0.245 413 I C 2.272 178.470 176.117 0.135 0.000 1.104 413 I CA 0.997 62.370 61.300 0.122 0.000 1.397 413 I CB -0.167 37.906 38.000 0.122 0.000 1.072 413 I HN 0.109 nan 8.210 nan 0.000 0.417 414 R N 0.749 121.317 120.500 0.114 0.000 2.073 414 R HA -0.113 4.227 4.340 0.001 0.000 0.234 414 R C 2.456 178.816 176.300 0.101 0.000 1.134 414 R CA 1.526 57.695 56.100 0.114 0.000 0.952 414 R CB -0.829 29.539 30.300 0.115 0.000 0.850 414 R HN 0.447 nan 8.270 nan 0.000 0.433 415 G N 1.040 109.893 108.800 0.088 0.000 2.446 415 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 415 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 415 G C 1.431 176.363 174.900 0.053 0.000 1.168 415 G CA 0.838 45.977 45.100 0.066 0.000 0.771 415 G HN 0.279 nan 8.290 nan 0.000 0.551 416 R N 0.693 121.227 120.500 0.057 0.000 2.127 416 R HA 0.052 4.393 4.340 0.001 0.000 0.238 416 R C 2.461 178.786 176.300 0.042 0.000 1.134 416 R CA 1.379 57.486 56.100 0.012 0.000 0.975 416 R CB -0.314 29.993 30.300 0.012 0.000 0.865 416 R HN 0.287 nan 8.270 nan 0.000 0.447 417 A N -0.306 122.600 122.820 0.143 0.000 2.238 417 A HA 0.224 4.544 4.320 0.001 0.000 0.208 417 A C 1.265 178.907 177.584 0.097 0.000 1.177 417 A CA 0.593 52.739 52.037 0.182 0.000 0.804 417 A CB -0.237 18.867 19.000 0.173 0.000 0.823 417 A HN 0.570 nan 8.150 nan 0.000 0.482 418 G N -1.028 107.811 108.800 0.065 0.000 2.160 418 G HA2 -0.225 3.736 3.960 0.001 0.000 0.251 418 G HA3 -0.225 3.736 3.960 0.001 0.000 0.251 418 G C -0.001 174.925 174.900 0.044 0.000 1.008 418 G CA 0.553 45.679 45.100 0.044 0.000 0.724 418 G HN 0.477 nan 8.290 nan 0.000 0.514 419 L N -0.105 121.152 121.223 0.057 0.000 2.344 419 L HA 0.796 5.136 4.340 0.001 0.000 0.272 419 L C 1.077 177.986 176.870 0.065 0.000 1.035 419 L CA -0.683 54.191 54.840 0.057 0.000 0.807 419 L CB 1.531 43.629 42.059 0.066 0.000 1.237 419 L HN 0.264 nan 8.230 nan 0.000 0.442 420 A N 2.390 125.248 122.820 0.063 0.000 2.346 420 A HA 0.525 4.845 4.320 0.001 0.000 0.252 420 A C -2.295 175.345 177.584 0.093 0.000 1.089 420 A CA -1.087 50.988 52.037 0.063 0.000 0.797 420 A CB -0.557 18.471 19.000 0.046 0.000 1.047 420 A HN 0.463 nan 8.150 nan 0.000 0.494 421 P HA 0.084 nan 4.420 nan 0.000 0.268 421 P C -0.369 177.036 177.300 0.176 0.000 1.208 421 P CA 0.044 63.223 63.100 0.131 0.000 0.777 421 P CB 0.160 31.919 31.700 0.098 0.000 0.875 422 F N 1.651 121.641 119.950 0.067 0.000 2.529 422 F HA 0.323 4.851 4.527 0.001 0.000 0.365 422 F C 0.826 176.667 175.800 0.069 0.000 1.102 422 F CA -0.352 57.690 58.000 0.070 0.000 1.271 422 F CB -0.089 38.966 39.000 0.091 0.000 1.120 422 F HN 0.185 nan 8.300 nan 0.000 0.579 423 K N 6.575 126.544 120.400 -0.718 0.000 2.292 423 K HA 0.250 4.570 4.320 0.001 0.000 0.290 423 K C -0.197 175.846 176.600 -0.928 0.000 1.083 423 K CA -0.511 55.414 56.287 -0.603 0.000 0.918 423 K CB -0.445 31.832 32.500 -0.372 0.000 1.089 423 K HN 0.818 nan 8.250 nan 0.000 0.473 424 Q N 1.382 120.916 119.800 -0.443 0.000 2.311 424 Q HA 0.200 4.540 4.340 0.001 0.000 0.272 424 Q C 0.992 176.911 176.000 -0.135 0.000 1.012 424 Q CA 0.552 56.244 55.803 -0.185 0.000 0.891 424 Q CB 1.041 29.788 28.738 0.015 0.000 1.201 424 Q HN 0.933 nan 8.270 nan 0.000 0.391 425 T N -0.823 113.706 114.554 -0.042 0.000 3.429 425 T HA 0.116 4.466 4.350 0.001 0.000 0.212 425 T C 0.032 174.748 174.700 0.027 0.000 0.980 425 T CA 0.138 62.228 62.100 -0.017 0.000 1.201 425 T CB 0.065 68.919 68.868 -0.022 0.000 1.289 425 T HN 0.678 nan 8.240 nan 0.000 0.346 426 N N 0.124 118.864 118.700 0.067 0.000 2.509 426 N HA 0.711 5.451 4.740 0.001 0.000 0.280 426 N C 1.033 176.593 175.510 0.084 0.000 1.306 426 N CA -0.348 52.731 53.050 0.050 0.000 0.782 426 N CB 1.130 39.633 38.487 0.027 0.000 1.493 426 N HN 0.368 nan 8.380 nan 0.000 0.498 427 A N 0.420 123.257 122.820 0.029 0.000 1.917 427 A HA -0.168 4.152 4.320 0.001 0.000 0.219 427 A C 1.996 179.589 177.584 0.015 0.000 1.182 427 A CA 2.094 54.140 52.037 0.015 0.000 0.633 427 A CB -1.311 17.660 19.000 -0.049 0.000 0.819 427 A HN 0.655 nan 8.150 nan 0.000 0.448 428 S N -0.685 115.004 115.700 -0.018 0.000 2.368 428 S HA 0.019 4.489 4.470 0.001 0.000 0.224 428 S C 2.318 176.870 174.600 -0.079 0.000 1.029 428 S CA 1.102 59.256 58.200 -0.078 0.000 0.988 428 S CB -0.414 62.759 63.200 -0.044 0.000 0.838 428 S HN 0.809 nan 8.310 nan 0.000 0.462 429 A N 0.561 123.402 122.820 0.035 0.000 1.933 429 A HA -0.074 4.246 4.320 0.001 0.000 0.218 429 A C 1.891 179.534 177.584 0.098 0.000 1.175 429 A CA 1.360 53.462 52.037 0.108 0.000 0.628 429 A CB -0.796 18.330 19.000 0.210 0.000 0.814 429 A HN 0.540 nan 8.150 nan 0.000 0.444 430 F N 0.080 120.030 119.950 0.001 0.000 2.113 430 F HA -0.128 4.399 4.527 0.001 0.000 0.297 430 F C 1.844 177.439 175.800 -0.341 0.000 1.103 430 F CA 1.664 59.588 58.000 -0.126 0.000 1.248 430 F CB -0.255 38.725 39.000 -0.034 0.000 0.999 430 F HN 0.204 nan 8.300 nan 0.000 0.475 431 L N 1.098 122.142 121.223 -0.297 0.000 2.043 431 L HA -0.238 4.102 4.340 0.001 0.000 0.212 431 L C 2.148 178.391 176.870 -1.045 0.000 1.075 431 L CA 2.038 56.466 54.840 -0.687 0.000 0.752 431 L CB -1.091 40.537 42.059 -0.719 0.000 0.891 431 L HN 0.288 nan 8.230 nan 0.000 0.432 432 E N -1.009 118.730 120.200 -0.768 0.000 2.150 432 E HA -0.257 4.094 4.350 0.001 0.000 0.193 432 E C 1.967 178.390 176.600 -0.295 0.000 0.985 432 E CA 0.995 57.067 56.400 -0.548 0.000 0.814 432 E CB -0.011 29.588 29.700 -0.169 0.000 0.752 432 E HN 0.519 nan 8.360 nan 0.000 0.466 433 E N 0.929 120.855 120.200 -0.456 0.000 2.106 433 E HA -0.139 4.211 4.350 0.001 0.000 0.192 433 E C 1.963 178.274 176.600 -0.482 0.000 0.984 433 E CA 0.819 56.891 56.400 -0.545 0.000 0.806 433 E CB -0.086 28.860 29.700 -1.257 0.000 0.750 433 E HN 0.009 nan 8.360 nan 0.000 0.458 434 V N 0.017 119.547 119.914 -0.639 0.000 2.295 434 V HA -0.232 3.888 4.120 0.001 0.000 0.246 434 V C 2.028 178.088 176.094 -0.056 0.000 1.049 434 V CA 1.839 63.897 62.300 -0.404 0.000 1.024 434 V CB -0.719 30.838 31.823 -0.443 0.000 0.648 434 V HN 0.407 nan 8.190 nan 0.000 0.447 435 W N 0.475 121.655 121.300 -0.200 0.000 2.355 435 W HA -0.114 4.547 4.660 0.001 0.000 0.309 435 W C 2.343 178.890 176.519 0.047 0.000 1.206 435 W CA 1.244 58.542 57.345 -0.079 0.000 1.284 435 W CB -1.422 27.829 29.460 -0.348 0.000 1.145 435 W HN 0.349 nan 8.180 nan 0.000 0.502 436 D N -0.298 120.213 120.400 0.185 0.000 2.116 436 D HA -0.194 4.446 4.640 0.001 0.000 0.193 436 D C 2.088 178.385 176.300 -0.005 0.000 0.998 436 D CA 1.636 55.615 54.000 -0.035 0.000 0.836 436 D CB -0.537 40.314 40.800 0.085 0.000 0.951 436 D HN 0.098 nan 8.370 nan 0.000 0.449 437 Q N 0.123 119.993 119.800 0.117 0.000 2.224 437 Q HA -0.015 4.326 4.340 0.001 0.000 0.203 437 Q C 2.238 178.358 176.000 0.201 0.000 0.970 437 Q CA 0.702 56.620 55.803 0.192 0.000 0.865 437 Q CB -0.173 28.632 28.738 0.112 0.000 0.922 437 Q HN 0.401 nan 8.270 nan 0.000 0.445 438 R N -0.524 120.088 120.500 0.186 0.000 2.073 438 R HA -0.139 4.202 4.340 0.001 0.000 0.234 438 R C 2.168 178.562 176.300 0.157 0.000 1.134 438 R CA 1.312 57.520 56.100 0.181 0.000 0.952 438 R CB -0.346 30.067 30.300 0.187 0.000 0.850 438 R HN 0.248 nan 8.270 nan 0.000 0.433 439 Y N -0.227 120.041 120.300 -0.054 0.000 2.145 439 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 439 Y C 2.102 178.044 175.900 0.070 0.000 1.145 439 Y CA 1.472 59.498 58.100 -0.124 0.000 1.148 439 Y CB -0.375 37.876 38.460 -0.348 0.000 0.981 439 Y HN -0.057 nan 8.280 nan 0.000 0.507 440 F N -0.563 119.564 119.950 0.294 0.000 2.163 440 F HA -0.097 4.430 4.527 0.001 0.000 0.297 440 F C 2.134 178.204 175.800 0.450 0.000 1.094 440 F CA 1.254 59.351 58.000 0.162 0.000 1.290 440 F CB -0.930 37.974 39.000 -0.161 0.000 1.017 440 F HN 0.000 nan 8.300 nan 0.000 0.483 441 D N -0.310 120.399 120.400 0.515 0.000 2.183 441 D HA 0.020 4.660 4.640 0.001 0.000 0.205 441 D C 1.630 178.182 176.300 0.421 0.000 0.962 441 D CA 0.844 55.135 54.000 0.484 0.000 0.849 441 D CB 0.057 41.069 40.800 0.354 0.000 0.978 441 D HN 0.151 nan 8.370 nan 0.000 0.488 442 L N 0.862 122.248 121.223 0.273 0.000 2.700 442 L HA 0.275 4.616 4.340 0.001 0.000 0.234 442 L C 0.339 177.249 176.870 0.066 0.000 1.156 442 L CA -0.510 54.421 54.840 0.152 0.000 0.946 442 L CB -0.301 41.825 42.059 0.113 0.000 1.216 442 L HN 0.173 nan 8.230 nan 0.000 0.493 443 C N -1.010 118.344 119.300 0.090 0.000 2.611 443 C HA 0.059 4.519 4.460 0.001 0.000 0.416 443 C C 0.889 175.827 174.990 -0.087 0.000 1.366 443 C CA -0.664 58.265 59.018 -0.147 0.000 1.761 443 C CB -1.025 26.729 27.740 0.023 0.000 2.619 443 C HN 0.676 nan 8.230 nan 0.000 0.606 444 Y N -0.321 120.094 120.300 0.193 0.000 4.490 444 Y HA -0.178 4.373 4.550 0.001 0.000 0.233 444 Y C 0.936 177.088 175.900 0.420 0.000 1.101 444 Y CA 1.344 59.641 58.100 0.328 0.000 2.010 444 Y CB -2.630 36.090 38.460 0.434 0.000 1.622 444 Y HN 0.879 nan 8.280 nan 0.000 0.675 445 E N 0.109 120.479 120.200 0.283 0.000 2.496 445 E HA 0.201 4.551 4.350 0.001 0.000 0.200 445 E C 0.316 176.990 176.600 0.123 0.000 1.016 445 E CA 0.101 56.555 56.400 0.090 0.000 0.962 445 E CB -0.151 29.542 29.700 -0.011 0.000 1.071 445 E HN 0.557 nan 8.360 nan 0.000 0.457 446 N N 1.830 120.665 118.700 0.225 0.000 2.735 446 N HA -0.147 4.594 4.740 0.001 0.000 0.248 446 N C -0.493 175.059 175.510 0.071 0.000 1.083 446 N CA 0.474 53.621 53.050 0.162 0.000 0.703 446 N CB -0.165 38.540 38.487 0.363 0.000 1.005 446 N HN 0.050 nan 8.380 nan 0.000 0.550 450 F N 2.708 122.572 119.950 -0.144 0.000 2.171 450 F HA -0.060 4.467 4.527 0.001 0.000 0.300 450 F C 1.441 177.082 175.800 -0.266 0.000 1.090 450 F CA 1.313 59.148 58.000 -0.274 0.000 1.293 450 F CB -1.394 37.479 39.000 -0.211 0.000 1.013 450 F HN -0.371 nan 8.300 nan 0.000 0.486 454 R N 0.904 121.309 120.500 -0.159 0.000 2.193 454 R HA 0.011 4.352 4.340 0.001 0.000 0.213 454 R C 1.651 178.007 176.300 0.094 0.000 1.055 454 R CA 1.642 57.734 56.100 -0.015 0.000 0.995 454 R CB -0.446 29.855 30.300 0.002 0.000 0.893 454 R HN 0.408 nan 8.270 nan 0.000 0.459 455 T N -2.466 112.078 114.554 -0.018 0.000 3.037 455 T HA 0.206 4.556 4.350 0.001 0.000 0.252 455 T C 0.819 175.535 174.700 0.028 0.000 1.073 455 T CA -0.202 61.902 62.100 0.008 0.000 1.091 455 T CB -0.092 68.541 68.868 -0.392 0.000 0.935 455 T HN 0.313 nan 8.240 nan 0.000 0.488 456 R N 1.012 121.427 120.500 -0.141 0.000 3.627 456 R HA -0.107 4.234 4.340 0.001 0.000 0.281 456 R C -0.844 175.445 176.300 -0.018 0.000 1.140 456 R CA 0.636 56.601 56.100 -0.224 0.000 0.761 456 R CB -1.166 28.804 30.300 -0.550 0.000 1.181 456 R HN 0.423 nan 8.270 nan 0.000 0.472 457 K N 0.441 120.819 120.400 -0.037 0.000 2.385 457 K HA 0.570 4.890 4.320 0.001 0.000 0.248 457 K C -0.110 176.501 176.600 0.017 0.000 0.955 457 K CA -0.730 55.562 56.287 0.007 0.000 0.816 457 K CB 2.064 34.528 32.500 -0.061 0.000 1.250 457 K HN 0.011 nan 8.250 nan 0.000 0.434 458 I N 1.520 122.072 120.570 -0.030 0.000 2.499 458 I HA 0.301 4.471 4.170 0.001 0.000 0.288 458 I C 0.081 176.012 176.117 -0.309 0.000 1.048 458 I CA -0.856 60.321 61.300 -0.204 0.000 1.062 458 I CB 2.245 39.839 38.000 -0.678 0.000 1.238 458 I HN 0.311 nan 8.210 nan 0.000 0.426 459 R N 4.180 124.420 120.500 -0.434 0.000 2.351 459 R HA 0.078 4.418 4.340 0.001 0.000 0.318 459 R C -0.528 175.492 176.300 -0.467 0.000 1.055 459 R CA -0.259 55.304 56.100 -0.895 0.000 0.968 459 R CB 0.427 29.870 30.300 -1.429 0.000 0.974 459 R HN 0.537 nan 8.270 nan 0.000 0.439 460 D N 2.761 122.960 120.400 -0.334 0.000 2.348 460 D HA -0.001 4.639 4.640 0.001 0.000 0.253 460 D C 0.323 176.575 176.300 -0.080 0.000 1.161 460 D CA -0.232 53.715 54.000 -0.087 0.000 0.876 460 D CB 1.116 41.911 40.800 -0.009 0.000 1.160 460 D HN 0.451 nan 8.370 nan 0.000 0.459 461 D N 3.492 123.902 120.400 0.017 0.000 2.117 461 D HA -0.156 4.485 4.640 0.001 0.000 0.198 461 D C 1.984 178.301 176.300 0.029 0.000 0.982 461 D CA 1.619 55.654 54.000 0.058 0.000 0.828 461 D CB -0.146 40.733 40.800 0.132 0.000 0.967 461 D HN 0.564 nan 8.370 nan 0.000 0.464 462 K N 1.033 121.441 120.400 0.014 0.000 2.001 462 K HA -0.089 4.231 4.320 0.001 0.000 0.208 462 K C 2.210 178.809 176.600 -0.001 0.000 1.048 462 K CA 1.915 58.205 56.287 0.005 0.000 0.932 462 K CB -1.062 31.434 32.500 -0.007 0.000 0.715 462 K HN 0.345 nan 8.250 nan 0.000 0.437 463 S N -2.178 113.515 115.700 -0.012 0.000 2.503 463 S HA 0.345 4.816 4.470 0.001 0.000 0.217 463 S C 1.943 176.529 174.600 -0.024 0.000 0.999 463 S CA 1.023 59.216 58.200 -0.012 0.000 0.914 463 S CB 0.149 63.343 63.200 -0.010 0.000 0.782 463 S HN 1.688 nan 8.310 nan 0.000 0.520 464 G N 1.041 109.803 108.800 -0.063 0.000 2.189 464 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 464 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 464 G C -0.188 174.596 174.900 -0.193 0.000 0.975 464 G CA 0.458 45.487 45.100 -0.117 0.000 0.644 464 G HN 0.633 nan 8.290 nan 0.000 0.537 465 E N -0.682 119.433 120.200 -0.143 0.000 2.343 465 E HA 0.432 4.783 4.350 0.001 0.000 0.269 465 E C -0.532 175.927 176.600 -0.235 0.000 1.047 465 E CA -0.664 55.682 56.400 -0.089 0.000 0.874 465 E CB 0.534 30.236 29.700 0.004 0.000 1.033 465 E HN 0.324 nan 8.360 nan 0.000 0.409 466 Y N 1.562 121.884 120.300 0.035 0.000 2.504 466 Y HA 0.151 4.702 4.550 0.001 0.000 0.351 466 Y C 0.365 176.289 175.900 0.040 0.000 0.988 466 Y CA -0.608 57.510 58.100 0.030 0.000 1.239 466 Y CB 0.457 39.015 38.460 0.164 0.000 1.128 466 Y HN 0.221 nan 8.280 nan 0.000 0.525 467 V N -0.101 119.857 119.914 0.073 0.000 2.834 467 V HA 0.472 4.593 4.120 0.001 0.000 0.313 467 V C -0.024 176.127 176.094 0.095 0.000 1.060 467 V CA -1.229 61.125 62.300 0.090 0.000 0.989 467 V CB 1.490 33.371 31.823 0.096 0.000 1.041 467 V HN 0.464 nan 8.190 nan 0.000 0.459 468 D N 1.697 122.164 120.400 0.111 0.000 2.455 468 D HA 0.070 4.710 4.640 0.001 0.000 0.241 468 D C 0.398 176.793 176.300 0.158 0.000 1.138 468 D CA 0.329 54.402 54.000 0.121 0.000 0.877 468 D CB 0.800 41.663 40.800 0.105 0.000 1.187 468 D HN 0.715 nan 8.370 nan 0.000 0.451 469 F N 2.735 122.681 119.950 -0.006 0.000 2.095 469 F HA -0.069 4.459 4.527 0.001 0.000 0.298 469 F C 1.032 176.910 175.800 0.131 0.000 1.104 469 F CA 0.938 58.959 58.000 0.035 0.000 1.232 469 F CB 0.032 39.007 39.000 -0.041 0.000 0.987 469 F HN 0.299 nan 8.300 nan 0.000 0.475 470 I N 0.965 121.789 120.570 0.423 0.000 2.421 470 I HA 0.222 4.392 4.170 0.001 0.000 0.291 470 I C 1.199 177.422 176.117 0.177 0.000 1.089 470 I CA 0.813 62.293 61.300 0.300 0.000 1.354 470 I CB 0.024 38.132 38.000 0.181 0.000 1.413 470 I HN 0.507 nan 8.210 nan 0.000 0.513 471 G N 4.907 113.799 108.800 0.154 0.000 2.238 471 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 471 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 471 G C 0.150 175.083 174.900 0.054 0.000 0.996 471 G CA -0.565 44.589 45.100 0.090 0.000 0.632 471 G HN 0.560 nan 8.290 nan 0.000 0.503 472 Y N 2.440 122.679 120.300 -0.102 0.000 2.620 472 Y HA 0.493 5.043 4.550 0.001 0.000 0.330 472 Y C 0.607 176.345 175.900 -0.271 0.000 1.186 472 Y CA 0.510 58.472 58.100 -0.231 0.000 1.467 472 Y CB 0.565 38.795 38.460 -0.383 0.000 1.262 472 Y HN 0.182 nan 8.280 nan 0.000 0.550 473 K N 5.457 125.339 120.400 -0.863 0.000 2.240 473 K HA 0.265 4.585 4.320 0.001 0.000 0.271 473 K C -0.246 175.718 176.600 -1.060 0.000 1.018 473 K CA -0.564 55.312 56.287 -0.686 0.000 0.874 473 K CB 0.629 32.910 32.500 -0.365 0.000 1.098 473 K HN 0.855 nan 8.250 nan 0.000 0.458 474 T N 1.025 115.173 114.554 -0.677 0.000 2.788 474 T HA 0.081 4.431 4.350 0.001 0.000 0.287 474 T C 1.175 175.664 174.700 -0.352 0.000 1.007 474 T CA -0.597 61.253 62.100 -0.416 0.000 1.005 474 T CB 0.586 69.534 68.868 0.134 0.000 1.012 474 T HN 0.508 nan 8.240 nan 0.000 0.530 475 N N 0.302 118.691 118.700 -0.519 0.000 2.184 475 N HA -0.101 4.640 4.740 0.001 0.000 0.190 475 N C 0.887 175.958 175.510 -0.730 0.000 1.011 475 N CA 1.389 53.928 53.050 -0.850 0.000 0.867 475 N CB -0.233 37.285 38.487 -1.615 0.000 0.993 475 N HN 0.741 nan 8.380 nan 0.000 0.433 476 W N -0.259 121.042 121.300 0.002 0.000 3.223 476 W HA 0.415 5.075 4.660 0.001 0.000 0.389 476 W C 0.938 177.445 176.519 -0.019 0.000 1.118 476 W CA 0.116 57.465 57.345 0.007 0.000 1.902 476 W CB -0.261 29.219 29.460 0.034 0.000 1.094 476 W HN 0.123 nan 8.180 nan 0.000 0.666 477 G N 1.488 110.323 108.800 0.058 0.000 2.157 477 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 477 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 477 G C 0.290 175.205 174.900 0.024 0.000 0.979 477 G CA -0.081 45.027 45.100 0.013 0.000 0.650 477 G HN -0.025 nan 8.290 nan 0.000 0.529 478 K N 0.367 120.809 120.400 0.070 0.000 2.143 478 K HA 0.664 4.985 4.320 0.001 0.000 0.272 478 K C 0.146 176.781 176.600 0.058 0.000 1.001 478 K CA -0.608 55.737 56.287 0.096 0.000 0.915 478 K CB 2.197 34.805 32.500 0.180 0.000 1.047 478 K HN 0.155 nan 8.250 nan 0.000 0.458 479 V N 3.865 123.832 119.914 0.089 0.000 2.417 479 V HA 0.202 4.323 4.120 0.001 0.000 0.291 479 V C -0.544 175.700 176.094 0.251 0.000 1.024 479 V CA -0.976 61.374 62.300 0.083 0.000 0.861 479 V CB 0.652 32.496 31.823 0.036 0.000 0.985 479 V HN 0.463 nan 8.190 nan 0.000 0.436 480 Y N 3.376 123.680 120.300 0.007 0.000 2.346 480 Y HA 0.502 5.053 4.550 0.001 0.000 0.330 480 Y C 1.027 176.976 175.900 0.081 0.000 1.178 480 Y CA -0.600 57.512 58.100 0.019 0.000 1.331 480 Y CB 1.292 39.648 38.460 -0.172 0.000 1.253 480 Y HN 0.838 nan 8.280 nan 0.000 0.529 481 T N -1.610 113.086 114.554 0.237 0.000 2.807 481 T HA 0.367 4.717 4.350 0.001 0.000 0.277 481 T C 0.796 175.608 174.700 0.185 0.000 1.006 481 T CA -0.726 61.474 62.100 0.167 0.000 1.006 481 T CB 1.192 70.101 68.868 0.068 0.000 1.274 481 T HN 0.341 nan 8.240 nan 0.000 0.569 482 E N 0.507 120.757 120.200 0.084 0.000 2.130 482 E HA -0.073 4.277 4.350 0.001 0.000 0.196 482 E C 2.148 178.741 176.600 -0.011 0.000 0.998 482 E CA 2.079 58.490 56.400 0.019 0.000 0.806 482 E CB -1.000 28.690 29.700 -0.018 0.000 0.738 482 E HN 0.729 nan 8.360 nan 0.000 0.459 483 T N 0.776 115.299 114.554 -0.052 0.000 2.699 483 T HA -0.210 4.140 4.350 0.001 0.000 0.268 483 T C 1.530 176.181 174.700 -0.082 0.000 1.036 483 T CA 1.564 63.559 62.100 -0.175 0.000 1.147 483 T CB -0.242 68.437 68.868 -0.315 0.000 0.862 483 T HN 0.115 nan 8.240 nan 0.000 0.446 484 Q N 0.351 120.173 119.800 0.035 0.000 2.472 484 Q HA 0.256 4.596 4.340 0.001 0.000 0.208 484 Q C 2.012 178.148 176.000 0.226 0.000 0.958 484 Q CA 0.321 56.198 55.803 0.122 0.000 0.932 484 Q CB -0.546 28.188 28.738 -0.008 0.000 1.007 484 Q HN 0.493 nan 8.270 nan 0.000 0.508 485 L N -0.795 120.438 121.223 0.017 0.000 2.265 485 L HA -0.040 4.300 4.340 0.001 0.000 0.215 485 L C 0.374 177.157 176.870 -0.146 0.000 1.117 485 L CA 0.725 55.395 54.840 -0.283 0.000 0.782 485 L CB -0.055 41.780 42.059 -0.373 0.000 0.914 485 L HN 0.170 nan 8.230 nan 0.000 0.441 486 L N -2.922 118.293 121.223 -0.013 0.000 2.341 486 L HA 0.452 4.792 4.340 0.001 0.000 0.254 486 L C -0.983 175.908 176.870 0.036 0.000 1.040 486 L CA -0.900 53.963 54.840 0.038 0.000 0.837 486 L CB 1.891 44.041 42.059 0.152 0.000 1.425 486 L HN -0.324 nan 8.230 nan 0.000 0.414 487 F N 0.847 120.902 119.950 0.174 0.000 2.403 487 F HA 0.517 5.044 4.527 0.001 0.000 0.326 487 F C -1.990 173.791 175.800 -0.033 0.000 1.081 487 F CA -2.203 55.809 58.000 0.019 0.000 1.041 487 F CB 0.651 39.580 39.000 -0.117 0.000 1.234 487 F HN 0.116 nan 8.300 nan 0.000 0.503 488 P HA 0.097 nan 4.420 nan 0.000 0.274 488 P C -0.418 176.957 177.300 0.125 0.000 1.231 488 P CA -0.221 62.693 63.100 -0.311 0.000 0.790 488 P CB 0.465 31.725 31.700 -0.733 0.000 0.951 489 I N 3.128 123.708 120.570 0.016 0.000 2.618 489 I HA 0.087 4.258 4.170 0.001 0.000 0.284 489 I C -1.980 173.948 176.117 -0.314 0.000 1.146 489 I CA -2.426 58.701 61.300 -0.288 0.000 1.425 489 I CB -0.656 37.123 38.000 -0.368 0.000 1.383 489 I HN 0.150 nan 8.210 nan 0.000 0.562 490 P HA 0.001 nan 4.420 nan 0.000 0.265 490 P C 0.870 178.011 177.300 -0.265 0.000 1.193 490 P CA -0.279 62.658 63.100 -0.272 0.000 0.765 490 P CB 0.677 32.215 31.700 -0.270 0.000 0.823 491 L N 4.280 125.402 121.223 -0.169 0.000 2.043 491 L HA -0.267 4.074 4.340 0.001 0.000 0.212 491 L C 2.168 178.952 176.870 -0.144 0.000 1.075 491 L CA 2.655 57.412 54.840 -0.138 0.000 0.752 491 L CB -1.478 40.524 42.059 -0.096 0.000 0.891 491 L HN 0.438 nan 8.230 nan 0.000 0.432 492 S N -1.592 114.024 115.700 -0.140 0.000 2.383 492 S HA -0.187 4.283 4.470 0.001 0.000 0.229 492 S C 1.803 176.315 174.600 -0.146 0.000 1.030 492 S CA 1.185 59.313 58.200 -0.120 0.000 1.002 492 S CB -0.640 62.503 63.200 -0.095 0.000 0.829 492 S HN 0.557 nan 8.310 nan 0.000 0.467 493 E N 1.513 121.572 120.200 -0.234 0.000 2.107 493 E HA 0.007 4.357 4.350 0.001 0.000 0.191 493 E C 2.405 178.864 176.600 -0.235 0.000 0.982 493 E CA 0.674 56.902 56.400 -0.287 0.000 0.809 493 E CB -0.279 29.049 29.700 -0.620 0.000 0.756 493 E HN 0.594 nan 8.360 nan 0.000 0.459 494 R N 0.601 120.960 120.500 -0.236 0.000 2.115 494 R HA -0.033 4.307 4.340 0.001 0.000 0.226 494 R C 2.293 178.529 176.300 -0.106 0.000 1.100 494 R CA 0.763 56.765 56.100 -0.163 0.000 0.980 494 R CB -0.165 30.046 30.300 -0.148 0.000 0.875 494 R HN 0.308 nan 8.270 nan 0.000 0.445 495 Q N 0.074 119.814 119.800 -0.100 0.000 2.172 495 Q HA 0.017 4.357 4.340 0.001 0.000 0.200 495 Q C 2.068 178.031 176.000 -0.062 0.000 0.964 495 Q CA 1.180 56.941 55.803 -0.070 0.000 0.855 495 Q CB 0.040 28.738 28.738 -0.065 0.000 0.918 495 Q HN 0.305 nan 8.270 nan 0.000 0.444 496 A N 1.168 123.946 122.820 -0.070 0.000 2.015 496 A HA -0.094 4.226 4.320 0.001 0.000 0.219 496 A C 0.937 178.492 177.584 -0.050 0.000 1.163 496 A CA 0.960 52.964 52.037 -0.056 0.000 0.646 496 A CB 0.098 19.064 19.000 -0.057 0.000 0.806 496 A HN 0.229 nan 8.150 nan 0.000 0.448 497 N N -1.392 117.272 118.700 -0.060 0.000 2.640 497 N HA 0.314 5.055 4.740 0.001 0.000 0.262 497 N C -2.919 172.562 175.510 -0.049 0.000 1.174 497 N CA -1.780 51.242 53.050 -0.047 0.000 0.791 497 N CB 1.347 39.808 38.487 -0.043 0.000 1.279 497 N HN -0.177 nan 8.380 nan 0.000 0.535 498 P HA 0.099 nan 4.420 nan 0.000 0.242 498 P C 0.445 177.733 177.300 -0.021 0.000 1.197 498 P CA 0.462 63.543 63.100 -0.032 0.000 0.765 498 P CB 0.311 31.996 31.700 -0.025 0.000 0.936 499 N N -0.590 118.101 118.700 -0.015 0.000 2.550 499 N HA -0.001 4.739 4.740 0.001 0.000 0.186 499 N C 0.338 175.851 175.510 0.004 0.000 1.110 499 N CA 0.483 53.532 53.050 -0.002 0.000 0.912 499 N CB -0.309 38.180 38.487 0.004 0.000 0.968 499 N HN 0.263 nan 8.380 nan 0.000 0.448 500 L N 1.580 122.795 121.223 -0.013 0.000 2.278 500 L HA 0.171 4.512 4.340 0.001 0.000 0.287 500 L C 0.993 177.854 176.870 -0.014 0.000 1.072 500 L CA -0.498 54.335 54.840 -0.011 0.000 0.819 500 L CB 0.668 42.688 42.059 -0.065 0.000 1.176 500 L HN 0.052 nan 8.230 nan 0.000 0.435 501 T N 0.102 114.666 114.554 0.018 0.000 2.726 501 T HA 0.264 4.615 4.350 0.001 0.000 0.294 501 T C -0.144 174.570 174.700 0.024 0.000 1.013 501 T CA -0.612 61.502 62.100 0.025 0.000 0.996 501 T CB 1.603 70.499 68.868 0.046 0.000 1.016 501 T HN 0.439 nan 8.240 nan 0.000 0.529 502 Q N 0.216 120.043 119.800 0.045 0.000 2.297 502 Q HA 0.401 4.742 4.340 0.001 0.000 0.268 502 Q C -0.797 175.283 176.000 0.133 0.000 1.045 502 Q CA -0.752 55.096 55.803 0.075 0.000 0.861 502 Q CB 1.211 29.993 28.738 0.073 0.000 1.344 502 Q HN 0.670 nan 8.270 nan 0.000 0.452 503 N N 1.906 120.735 118.700 0.215 0.000 2.518 503 N HA 0.059 4.800 4.740 0.001 0.000 0.266 503 N C -0.755 174.885 175.510 0.216 0.000 1.196 503 N CA -0.061 53.143 53.050 0.257 0.000 0.947 503 N CB 0.692 39.403 38.487 0.373 0.000 1.098 503 N HN 0.613 nan 8.380 nan 0.000 0.450 504 Q N -0.070 119.786 119.800 0.094 0.000 2.304 504 Q HA 0.206 4.547 4.340 0.001 0.000 0.301 504 Q C 0.767 176.673 176.000 -0.157 0.000 1.063 504 Q CA 0.413 56.214 55.803 -0.004 0.000 0.947 504 Q CB 0.158 28.887 28.738 -0.015 0.000 1.201 504 Q HN 0.802 nan 8.270 nan 0.000 0.389 505 G N 1.400 110.095 108.800 -0.175 0.000 2.195 505 G HA2 -0.275 3.686 3.960 0.001 0.000 0.246 505 G HA3 -0.275 3.686 3.960 0.001 0.000 0.246 505 G C -0.542 174.142 174.900 -0.361 0.000 0.984 505 G CA 0.297 45.203 45.100 -0.324 0.000 0.633 505 G HN 0.643 nan 8.290 nan 0.000 0.525 506 Y N 0.000 120.308 120.300 0.014 0.000 2.660 506 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 506 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 506 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 506 Y HN 0.000 nan 8.280 nan 0.000 0.758