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 1iri_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAALTRDPQF QKLQQWYREH RSELNLRRLF DANKDRFNHF SLTLNTNHGH DATA SEQUENCE ILVDYSKNLV TEDVMRMLVD LAKSRGVEAA RERMFNGEKI NYTEGRAVLH DATA SEQUENCE VALRNRSNTP ILVDGKDVMP EVNKVLDKMK SFCQRVRSGD WKGYTGKTIT DATA SEQUENCE DVINIGIGGS DLGPLMVTEA LKPYSSGGPR VWYVSNIDGT HIAKTLAQLN DATA SEQUENCE PESSLFIIAS KTFTTQETIT NAETAKEWFL QAAKDPSAVA KHFVALSTNT DATA SEQUENCE TKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DNFEQLLSGA DATA SEQUENCE HWMDQHFRTT PLEKNAPVLL ALLGIWYINC FGCETHAMLP YDQYLHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGTR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMRGK STEEARKELQ DATA SEQUENCE AAGKSPEDLE RLLPHKVFEG NRPTNSIVFT KLTPFMLGAL VAMYEHKIFV DATA SEQUENCE QGIIWDINSF DQWGVELGKQ LAKKIEPELD GSAQVTSHDA STNGLINFIK DATA SEQUENCE QQREARV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.342 55.300 0.071 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 A N 1.598 124.479 122.820 0.102 0.000 2.296 2 A HA 0.793 5.112 4.320 -0.002 0.000 0.264 2 A C 1.297 178.935 177.584 0.090 0.000 1.097 2 A CA 0.633 52.737 52.037 0.111 0.000 0.811 2 A CB 0.342 19.458 19.000 0.193 0.000 1.072 2 A HN 1.016 nan 8.150 nan 0.000 0.495 3 A N -0.278 122.585 122.820 0.072 0.000 1.948 3 A HA -0.114 4.204 4.320 -0.002 0.000 0.220 3 A C 1.936 179.517 177.584 -0.005 0.000 1.177 3 A CA 2.085 54.143 52.037 0.036 0.000 0.636 3 A CB -0.676 18.342 19.000 0.030 0.000 0.815 3 A HN 1.290 nan 8.150 nan 0.000 0.449 4 L N 0.214 121.393 121.223 -0.074 0.000 2.109 4 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 4 L C 2.525 179.215 176.870 -0.300 0.000 1.086 4 L CA 2.817 57.474 54.840 -0.305 0.000 0.760 4 L CB -0.904 40.768 42.059 -0.645 0.000 0.910 4 L HN 0.492 nan 8.230 nan 0.000 0.437 5 T N -3.365 111.124 114.554 -0.107 0.000 3.023 5 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 5 T C 1.939 176.767 174.700 0.213 0.000 1.093 5 T CA 0.851 63.043 62.100 0.153 0.000 1.129 5 T CB -0.408 68.576 68.868 0.193 0.000 0.899 5 T HN 0.330 nan 8.240 nan 0.000 0.491 6 R N 1.359 121.933 120.500 0.123 0.000 2.275 6 R HA 0.130 4.469 4.340 -0.002 0.000 0.199 6 R C 0.767 177.134 176.300 0.112 0.000 0.989 6 R CA 0.275 56.439 56.100 0.108 0.000 1.016 6 R CB -0.030 30.312 30.300 0.070 0.000 0.918 6 R HN 0.467 nan 8.270 nan 0.000 0.473 7 D N 1.183 121.663 120.400 0.133 0.000 2.343 7 D HA 0.017 4.656 4.640 -0.002 0.000 0.255 7 D C -1.756 174.639 176.300 0.158 0.000 1.187 7 D CA -1.959 52.117 54.000 0.125 0.000 0.875 7 D CB 1.597 42.463 40.800 0.111 0.000 1.136 7 D HN -0.110 nan 8.370 nan 0.000 0.469 8 P HA -0.167 nan 4.420 nan 0.000 0.216 8 P C 1.245 178.593 177.300 0.079 0.000 1.150 8 P CA 1.033 64.181 63.100 0.081 0.000 0.837 8 P CB 0.362 32.094 31.700 0.054 0.000 0.786 9 Q N -1.490 118.361 119.800 0.084 0.000 2.084 9 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 9 Q C 2.068 178.132 176.000 0.106 0.000 0.978 9 Q CA 1.238 57.084 55.803 0.073 0.000 0.844 9 Q CB -1.442 27.331 28.738 0.058 0.000 0.898 9 Q HN 0.275 nan 8.270 nan 0.000 0.426 10 F N 1.781 121.746 119.950 0.024 0.000 2.095 10 F HA -0.228 4.297 4.527 -0.002 0.000 0.298 10 F C 2.221 178.062 175.800 0.069 0.000 1.104 10 F CA 1.736 59.758 58.000 0.038 0.000 1.232 10 F CB -0.326 38.685 39.000 0.018 0.000 0.987 10 F HN 0.110 nan 8.300 nan 0.000 0.475 11 Q N 0.159 119.933 119.800 -0.044 0.000 2.112 11 Q HA -0.301 4.037 4.340 -0.002 0.000 0.206 11 Q C 2.319 178.268 176.000 -0.085 0.000 0.987 11 Q CA 2.302 58.043 55.803 -0.103 0.000 0.858 11 Q CB -0.357 28.402 28.738 0.036 0.000 0.905 11 Q HN 0.449 nan 8.270 nan 0.000 0.420 12 K N 0.665 121.057 120.400 -0.013 0.000 2.063 12 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 12 K C 2.004 178.650 176.600 0.077 0.000 1.048 12 K CA 0.996 57.309 56.287 0.043 0.000 0.928 12 K CB -0.149 32.380 32.500 0.048 0.000 0.713 12 K HN 0.177 nan 8.250 nan 0.000 0.442 13 L N 0.871 122.101 121.223 0.011 0.000 2.012 13 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 13 L C 2.583 179.548 176.870 0.158 0.000 1.073 13 L CA 1.692 56.585 54.840 0.088 0.000 0.748 13 L CB -0.408 41.670 42.059 0.033 0.000 0.891 13 L HN 0.454 nan 8.230 nan 0.000 0.431 14 Q N -0.847 118.879 119.800 -0.123 0.000 2.061 14 Q HA -0.324 4.014 4.340 -0.002 0.000 0.204 14 Q C 2.080 178.153 176.000 0.122 0.000 0.984 14 Q CA 2.075 57.842 55.803 -0.059 0.000 0.846 14 Q CB -0.170 28.426 28.738 -0.236 0.000 0.902 14 Q HN 0.511 nan 8.270 nan 0.000 0.421 15 Q N 0.010 119.862 119.800 0.087 0.000 2.014 15 Q HA -0.250 4.088 4.340 -0.002 0.000 0.207 15 Q C 1.773 177.885 176.000 0.186 0.000 0.993 15 Q CA 2.050 57.915 55.803 0.103 0.000 0.850 15 Q CB -0.401 28.391 28.738 0.091 0.000 0.916 15 Q HN 0.492 nan 8.270 nan 0.000 0.417 16 W N -0.126 121.256 121.300 0.136 0.000 2.338 16 W HA -0.292 4.367 4.660 -0.002 0.000 0.304 16 W C 2.082 178.773 176.519 0.286 0.000 1.212 16 W CA 1.862 59.361 57.345 0.258 0.000 1.264 16 W CB -0.481 29.132 29.460 0.254 0.000 1.142 16 W HN 0.408 nan 8.180 nan 0.000 0.512 17 Y N 1.258 121.867 120.300 0.514 0.000 2.128 17 Y HA -0.292 4.256 4.550 -0.002 0.000 0.284 17 Y C 2.542 178.417 175.900 -0.042 0.000 1.154 17 Y CA 2.564 60.821 58.100 0.262 0.000 1.149 17 Y CB -0.836 37.627 38.460 0.006 0.000 0.976 17 Y HN -0.150 nan 8.280 nan 0.000 0.505 18 R N 0.155 120.594 120.500 -0.102 0.000 2.083 18 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 18 R C 2.159 178.249 176.300 -0.351 0.000 1.137 18 R CA 2.164 58.118 56.100 -0.243 0.000 0.951 18 R CB -0.380 29.861 30.300 -0.098 0.000 0.851 18 R HN 0.543 nan 8.270 nan 0.000 0.434 19 E N -0.856 119.098 120.200 -0.410 0.000 2.046 19 E HA -0.106 4.242 4.350 -0.002 0.000 0.190 19 E C 1.602 177.657 176.600 -0.909 0.000 0.982 19 E CA 0.850 56.839 56.400 -0.685 0.000 0.800 19 E CB 0.064 29.248 29.700 -0.860 0.000 0.756 19 E HN 0.524 nan 8.360 nan 0.000 0.449 20 H N -0.463 118.195 119.070 -0.686 0.000 2.652 20 H HA 0.217 4.771 4.556 -0.002 0.000 0.274 20 H C 1.628 176.724 175.328 -0.387 0.000 1.021 20 H CA -0.064 55.548 56.048 -0.726 0.000 1.187 20 H CB 0.337 29.182 29.762 -1.528 0.000 1.505 20 H HN 0.064 nan 8.280 nan 0.000 0.530 21 R N 1.408 121.738 120.500 -0.282 0.000 2.189 21 R HA -0.221 4.118 4.340 -0.002 0.000 0.252 21 R C 1.739 178.041 176.300 0.003 0.000 1.134 21 R CA 2.361 58.351 56.100 -0.184 0.000 0.954 21 R CB -0.032 29.948 30.300 -0.534 0.000 0.890 21 R HN 0.152 nan 8.270 nan 0.000 0.443 22 S N 0.008 115.674 115.700 -0.058 0.000 2.442 22 S HA -0.142 4.327 4.470 -0.002 0.000 0.236 22 S C 1.475 176.112 174.600 0.062 0.000 1.007 22 S CA 1.175 59.379 58.200 0.007 0.000 0.965 22 S CB -0.120 63.059 63.200 -0.034 0.000 0.773 22 S HN 0.473 nan 8.310 nan 0.000 0.504 23 E N 0.694 120.938 120.200 0.073 0.000 2.511 23 E HA 0.073 4.422 4.350 -0.002 0.000 0.196 23 E C -0.207 176.513 176.600 0.199 0.000 1.066 23 E CA 0.054 56.525 56.400 0.118 0.000 0.871 23 E CB 0.008 29.770 29.700 0.105 0.000 0.863 23 E HN 0.437 nan 8.360 nan 0.000 0.520 24 L N 2.214 123.584 121.223 0.245 0.000 2.589 24 L HA 0.280 4.619 4.340 -0.002 0.000 0.244 24 L C -0.230 176.787 176.870 0.245 0.000 1.159 24 L CA -0.406 54.622 54.840 0.313 0.000 1.074 24 L CB 0.256 42.611 42.059 0.492 0.000 1.391 24 L HN 0.030 nan 8.230 nan 0.000 0.423 25 N N 1.504 120.314 118.700 0.183 0.000 2.407 25 N HA 0.288 5.027 4.740 -0.002 0.000 0.277 25 N C 0.805 176.408 175.510 0.155 0.000 0.995 25 N CA -0.442 52.702 53.050 0.157 0.000 0.903 25 N CB 1.952 40.514 38.487 0.125 0.000 1.218 25 N HN 0.381 nan 8.380 nan 0.000 0.487 26 L N 2.812 124.139 121.223 0.174 0.000 2.046 26 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 26 L C 2.615 179.657 176.870 0.287 0.000 1.077 26 L CA 0.985 55.968 54.840 0.238 0.000 0.747 26 L CB -0.268 41.944 42.059 0.254 0.000 0.896 26 L HN 0.588 nan 8.230 nan 0.000 0.432 27 R N 0.323 120.936 120.500 0.188 0.000 2.091 27 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 27 R C 2.507 178.902 176.300 0.159 0.000 1.136 27 R CA 1.513 57.705 56.100 0.152 0.000 0.959 27 R CB -0.046 30.308 30.300 0.089 0.000 0.856 27 R HN 0.327 nan 8.270 nan 0.000 0.437 28 R N 0.049 120.627 120.500 0.131 0.000 2.075 28 R HA -0.077 4.261 4.340 -0.002 0.000 0.232 28 R C 2.449 178.811 176.300 0.103 0.000 1.126 28 R CA 1.165 57.328 56.100 0.105 0.000 0.963 28 R CB -0.371 29.981 30.300 0.087 0.000 0.858 28 R HN 0.242 nan 8.270 nan 0.000 0.435 29 L N -0.418 120.866 121.223 0.102 0.000 2.079 29 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 29 L C 2.052 178.903 176.870 -0.032 0.000 1.081 29 L CA 1.406 56.257 54.840 0.019 0.000 0.752 29 L CB -0.277 41.757 42.059 -0.041 0.000 0.896 29 L HN 0.097 nan 8.230 nan 0.000 0.433 30 F N -0.466 119.508 119.950 0.039 0.000 2.367 30 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 30 F C 2.146 177.961 175.800 0.024 0.000 1.094 30 F CA 0.802 58.822 58.000 0.033 0.000 1.409 30 F CB -0.041 38.975 39.000 0.025 0.000 1.064 30 F HN 0.071 nan 8.300 nan 0.000 0.528 31 D N -0.268 120.245 120.400 0.188 0.000 2.194 31 D HA -0.018 4.620 4.640 -0.002 0.000 0.204 31 D C 2.188 178.531 176.300 0.071 0.000 0.964 31 D CA 1.035 55.102 54.000 0.111 0.000 0.846 31 D CB -0.138 40.713 40.800 0.086 0.000 0.962 31 D HN 0.211 nan 8.370 nan 0.000 0.490 32 A N -0.018 122.836 122.820 0.056 0.000 2.132 32 A HA -0.005 4.314 4.320 -0.002 0.000 0.213 32 A C 0.882 178.469 177.584 0.006 0.000 1.154 32 A CA 0.329 52.383 52.037 0.030 0.000 0.753 32 A CB 0.057 19.075 19.000 0.030 0.000 0.826 32 A HN 0.104 nan 8.150 nan 0.000 0.469 33 N N -0.380 118.313 118.700 -0.013 0.000 2.609 33 N HA 0.167 4.905 4.740 -0.002 0.000 0.268 33 N C 0.128 175.615 175.510 -0.039 0.000 1.106 33 N CA -0.233 52.783 53.050 -0.057 0.000 0.823 33 N CB 1.272 39.690 38.487 -0.115 0.000 1.263 33 N HN 0.159 nan 8.380 nan 0.000 0.533 34 K N 1.322 121.719 120.400 -0.005 0.000 2.442 34 K HA 0.038 4.356 4.320 -0.002 0.000 0.198 34 K C -0.046 176.573 176.600 0.033 0.000 1.042 34 K CA 1.385 57.696 56.287 0.040 0.000 0.958 34 K CB 0.277 32.799 32.500 0.036 0.000 0.766 34 K HN 0.284 nan 8.250 nan 0.000 0.474 35 D N 0.533 120.896 120.400 -0.061 0.000 2.368 35 D HA 0.064 4.703 4.640 -0.002 0.000 0.218 35 D C 1.099 177.295 176.300 -0.173 0.000 1.112 35 D CA -0.032 53.907 54.000 -0.101 0.000 0.834 35 D CB 0.229 40.907 40.800 -0.204 0.000 0.953 35 D HN 0.276 nan 8.370 nan 0.000 0.505 36 R N -0.088 120.346 120.500 -0.110 0.000 2.094 36 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 36 R C 2.079 178.455 176.300 0.126 0.000 1.137 36 R CA 1.197 57.252 56.100 -0.075 0.000 0.943 36 R CB -0.323 29.737 30.300 -0.400 0.000 0.850 36 R HN 0.145 nan 8.270 nan 0.000 0.433 37 F N 2.060 122.070 119.950 0.100 0.000 2.091 37 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 37 F C 1.885 177.719 175.800 0.056 0.000 1.103 37 F CA 1.773 59.852 58.000 0.132 0.000 1.228 37 F CB -0.421 38.674 39.000 0.159 0.000 0.984 37 F HN 0.068 nan 8.300 nan 0.000 0.477 38 N N -0.251 118.476 118.700 0.045 0.000 2.223 38 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 38 N C 1.718 177.183 175.510 -0.075 0.000 1.016 38 N CA 1.696 54.715 53.050 -0.051 0.000 0.863 38 N CB -0.711 37.850 38.487 0.125 0.000 0.983 38 N HN 0.603 nan 8.380 nan 0.000 0.429 39 H N -2.050 116.814 119.070 -0.343 0.000 2.512 39 H HA 0.091 4.645 4.556 -0.002 0.000 0.279 39 H C 0.143 174.971 175.328 -0.833 0.000 0.999 39 H CA 0.296 55.980 56.048 -0.606 0.000 1.283 39 H CB 0.261 29.511 29.762 -0.852 0.000 1.421 39 H HN 0.138 nan 8.280 nan 0.000 0.554 40 F N 1.282 121.041 119.950 -0.318 0.000 2.879 40 F HA 0.208 4.733 4.527 -0.002 0.000 0.354 40 F C -0.032 174.999 175.800 -1.282 0.000 1.291 40 F CA -0.626 56.837 58.000 -0.895 0.000 1.238 40 F CB 0.831 39.391 39.000 -0.734 0.000 1.005 40 F HN -0.067 nan 8.300 nan 0.000 0.508 41 S N 0.103 115.469 115.700 -0.556 0.000 2.556 41 S HA 0.818 5.287 4.470 -0.002 0.000 0.271 41 S C -1.250 173.330 174.600 -0.032 0.000 1.135 41 S CA -0.826 57.190 58.200 -0.307 0.000 0.858 41 S CB 2.030 64.819 63.200 -0.685 0.000 1.114 41 S HN 0.159 nan 8.310 nan 0.000 0.468 42 L N 1.650 122.953 121.223 0.132 0.000 2.346 42 L HA 0.656 4.994 4.340 -0.002 0.000 0.276 42 L C -0.595 176.350 176.870 0.126 0.000 1.006 42 L CA -0.568 54.363 54.840 0.151 0.000 0.817 42 L CB 2.378 44.569 42.059 0.219 0.000 1.272 42 L HN 0.782 nan 8.230 nan 0.000 0.421 43 T N 4.389 119.014 114.554 0.119 0.000 2.815 43 T HA 0.567 4.915 4.350 -0.002 0.000 0.289 43 T C -0.357 174.431 174.700 0.146 0.000 1.000 43 T CA -0.374 61.816 62.100 0.150 0.000 0.958 43 T CB 0.920 69.882 68.868 0.158 0.000 0.944 43 T HN 0.271 nan 8.240 nan 0.000 0.442 44 L N 3.841 125.136 121.223 0.120 0.000 2.313 44 L HA 0.550 4.889 4.340 -0.002 0.000 0.283 44 L C 0.070 176.853 176.870 -0.146 0.000 1.013 44 L CA -1.055 53.835 54.840 0.083 0.000 0.816 44 L CB 1.344 43.467 42.059 0.106 0.000 1.236 44 L HN 0.452 nan 8.230 nan 0.000 0.419 45 N N 1.323 119.896 118.700 -0.212 0.000 2.457 45 N HA 0.138 4.876 4.740 -0.002 0.000 0.250 45 N C 0.726 176.001 175.510 -0.392 0.000 0.982 45 N CA -0.339 52.368 53.050 -0.573 0.000 0.941 45 N CB 1.522 39.738 38.487 -0.452 0.000 1.120 45 N HN 0.685 nan 8.380 nan 0.000 0.505 46 T N 0.117 114.267 114.554 -0.674 0.000 3.100 46 T HA 0.087 4.435 4.350 -0.002 0.000 0.253 46 T C 0.348 174.732 174.700 -0.527 0.000 1.118 46 T CA 0.027 61.545 62.100 -0.969 0.000 1.058 46 T CB -0.094 68.162 68.868 -1.021 0.000 0.953 46 T HN 0.580 nan 8.240 nan 0.000 0.515 47 N N 0.783 119.205 118.700 -0.462 0.000 2.984 47 N HA -0.151 4.587 4.740 -0.002 0.000 0.227 47 N C -0.339 174.620 175.510 -0.919 0.000 0.903 47 N CA 1.580 54.291 53.050 -0.565 0.000 0.995 47 N CB -1.539 36.635 38.487 -0.522 0.000 1.065 47 N HN 0.655 nan 8.380 nan 0.000 0.585 48 H N -0.615 118.196 119.070 -0.432 0.000 2.637 48 H HA 0.557 5.112 4.556 -0.002 0.000 0.245 48 H C 1.204 176.392 175.328 -0.233 0.000 1.190 48 H CA 0.553 56.327 56.048 -0.458 0.000 0.934 48 H CB 0.619 29.741 29.762 -1.067 0.000 1.950 48 H HN 0.468 nan 8.280 nan 0.000 0.614 49 G N 0.580 109.332 108.800 -0.079 0.000 2.428 49 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.681 49 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.681 49 G C -1.704 173.212 174.900 0.026 0.000 1.340 49 G CA -1.096 44.040 45.100 0.061 0.000 0.915 49 G HN 0.279 nan 8.290 nan 0.000 0.645 50 H N -0.784 118.280 119.070 -0.009 0.000 2.525 50 H HA 0.780 5.335 4.556 -0.002 0.000 0.340 50 H C 0.522 175.889 175.328 0.065 0.000 1.168 50 H CA -0.382 55.665 56.048 -0.001 0.000 1.247 50 H CB 1.404 31.181 29.762 0.025 0.000 1.568 50 H HN 0.545 nan 8.280 nan 0.000 0.536 51 I N 2.665 123.330 120.570 0.158 0.000 2.418 51 I HA 0.136 4.305 4.170 -0.002 0.000 0.287 51 I C -1.052 175.190 176.117 0.207 0.000 1.008 51 I CA -0.888 60.531 61.300 0.198 0.000 1.104 51 I CB 1.676 39.751 38.000 0.124 0.000 1.264 51 I HN 0.155 nan 8.210 nan 0.000 0.438 52 L N 8.607 129.973 121.223 0.239 0.000 2.265 52 L HA 0.479 4.817 4.340 -0.002 0.000 0.289 52 L C -0.660 176.365 176.870 0.259 0.000 1.033 52 L CA -0.199 54.780 54.840 0.232 0.000 0.814 52 L CB 1.364 43.567 42.059 0.240 0.000 1.203 52 L HN 0.347 nan 8.230 nan 0.000 0.423 53 V N 4.845 124.904 119.914 0.242 0.000 2.277 53 V HA 0.279 4.397 4.120 -0.002 0.000 0.269 53 V C -0.452 175.834 176.094 0.320 0.000 1.036 53 V CA -0.560 61.909 62.300 0.281 0.000 0.821 53 V CB 0.797 32.768 31.823 0.246 0.000 1.052 53 V HN 0.733 nan 8.190 nan 0.000 0.462 54 D N 4.004 124.594 120.400 0.317 0.000 2.428 54 D HA 0.186 4.825 4.640 -0.002 0.000 0.221 54 D C 0.394 176.881 176.300 0.312 0.000 1.123 54 D CA -0.535 53.630 54.000 0.274 0.000 0.869 54 D CB 0.756 41.787 40.800 0.385 0.000 1.032 54 D HN 0.642 nan 8.370 nan 0.000 0.506 55 Y N 1.444 121.866 120.300 0.204 0.000 2.571 55 Y HA 0.213 4.761 4.550 -0.002 0.000 0.275 55 Y C 1.607 177.618 175.900 0.186 0.000 1.179 55 Y CA -0.190 58.025 58.100 0.192 0.000 1.242 55 Y CB -0.341 38.218 38.460 0.165 0.000 1.126 55 Y HN 0.214 nan 8.280 nan 0.000 0.524 56 S N 0.531 116.276 115.700 0.075 0.000 2.406 56 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 56 S C 1.072 175.830 174.600 0.263 0.000 1.020 56 S CA 0.442 58.715 58.200 0.122 0.000 0.965 56 S CB -0.340 63.080 63.200 0.365 0.000 0.798 56 S HN 0.528 nan 8.310 nan 0.000 0.488 57 K N 1.933 122.523 120.400 0.316 0.000 2.968 57 K HA 0.268 4.587 4.320 -0.002 0.000 0.249 57 K C -0.582 176.141 176.600 0.205 0.000 1.062 57 K CA -0.094 56.368 56.287 0.291 0.000 1.215 57 K CB -0.484 32.086 32.500 0.116 0.000 1.097 57 K HN 0.440 nan 8.250 nan 0.000 0.462 58 N N 0.381 119.186 118.700 0.174 0.000 2.443 58 N HA 0.293 5.032 4.740 -0.002 0.000 0.293 58 N C -0.583 175.038 175.510 0.185 0.000 1.159 58 N CA -0.683 52.509 53.050 0.236 0.000 0.904 58 N CB 1.324 39.972 38.487 0.269 0.000 1.214 58 N HN 0.014 nan 8.380 nan 0.000 0.513 59 L N 2.559 123.993 121.223 0.352 0.000 2.437 59 L HA 0.269 4.608 4.340 -0.002 0.000 0.243 59 L C -0.594 176.539 176.870 0.438 0.000 1.346 59 L CA -0.393 54.684 54.840 0.395 0.000 1.233 59 L CB -1.235 41.112 42.059 0.480 0.000 1.436 59 L HN 0.280 nan 8.230 nan 0.000 0.416 60 V N -1.694 118.252 119.914 0.052 0.000 3.147 60 V HA 0.856 4.975 4.120 -0.002 0.000 0.306 60 V C -0.158 175.750 176.094 -0.311 0.000 1.209 60 V CA -0.524 61.647 62.300 -0.216 0.000 1.023 60 V CB 2.041 33.622 31.823 -0.403 0.000 1.059 60 V HN 0.357 nan 8.190 nan 0.000 0.435 61 T N -2.039 112.351 114.554 -0.273 0.000 2.907 61 T HA 0.542 4.891 4.350 -0.002 0.000 0.290 61 T C 0.575 175.303 174.700 0.046 0.000 1.066 61 T CA -0.328 61.726 62.100 -0.076 0.000 1.012 61 T CB 2.105 70.963 68.868 -0.016 0.000 1.184 61 T HN 0.715 nan 8.240 nan 0.000 0.522 62 E N 0.699 121.052 120.200 0.255 0.000 2.097 62 E HA -0.187 4.161 4.350 -0.002 0.000 0.196 62 E C 1.499 178.068 176.600 -0.053 0.000 1.000 62 E CA 1.699 58.186 56.400 0.145 0.000 0.804 62 E CB -0.261 29.485 29.700 0.076 0.000 0.740 62 E HN 0.646 nan 8.360 nan 0.000 0.454 63 D N 0.239 120.559 120.400 -0.133 0.000 2.123 63 D HA -0.122 4.517 4.640 -0.002 0.000 0.196 63 D C 2.160 178.176 176.300 -0.473 0.000 0.992 63 D CA 0.759 54.603 54.000 -0.260 0.000 0.833 63 D CB -0.245 40.408 40.800 -0.246 0.000 0.954 63 D HN 0.027 nan 8.370 nan 0.000 0.455 64 V N 1.156 120.668 119.914 -0.670 0.000 2.295 64 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 64 V C 2.481 178.242 176.094 -0.554 0.000 1.049 64 V CA 1.217 62.998 62.300 -0.866 0.000 1.024 64 V CB -0.335 30.831 31.823 -1.094 0.000 0.648 64 V HN 0.188 nan 8.190 nan 0.000 0.447 65 M N -0.471 118.932 119.600 -0.328 0.000 2.108 65 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 65 M C 2.245 178.446 176.300 -0.164 0.000 1.066 65 M CA 1.661 56.858 55.300 -0.173 0.000 1.107 65 M CB -1.440 31.201 32.600 0.067 0.000 1.356 65 M HN 0.297 nan 8.290 nan 0.000 0.406 66 R N 0.093 120.498 120.500 -0.158 0.000 2.080 66 R HA -0.144 4.195 4.340 -0.002 0.000 0.236 66 R C 2.185 178.398 176.300 -0.144 0.000 1.137 66 R CA 1.782 57.803 56.100 -0.133 0.000 0.943 66 R CB -0.130 30.096 30.300 -0.122 0.000 0.846 66 R HN 0.314 nan 8.270 nan 0.000 0.431 67 M N 0.389 119.871 119.600 -0.197 0.000 2.159 67 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 67 M C 2.290 178.510 176.300 -0.133 0.000 1.063 67 M CA 1.481 56.684 55.300 -0.161 0.000 1.110 67 M CB -0.231 32.245 32.600 -0.206 0.000 1.374 67 M HN 0.222 nan 8.290 nan 0.000 0.411 68 L N -0.526 120.586 121.223 -0.186 0.000 2.042 68 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 68 L C 2.448 179.258 176.870 -0.100 0.000 1.076 68 L CA 0.993 55.748 54.840 -0.142 0.000 0.749 68 L CB -0.690 41.245 42.059 -0.206 0.000 0.893 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 V N -0.442 119.409 119.914 -0.105 0.000 2.343 69 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 69 V C 2.105 178.159 176.094 -0.067 0.000 1.051 69 V CA 1.823 64.073 62.300 -0.083 0.000 1.036 69 V CB -0.518 31.256 31.823 -0.082 0.000 0.654 69 V HN 0.426 nan 8.190 nan 0.000 0.451 70 D N -0.069 120.292 120.400 -0.065 0.000 2.149 70 D HA -0.151 4.487 4.640 -0.002 0.000 0.198 70 D C 1.981 178.264 176.300 -0.028 0.000 0.990 70 D CA 1.094 55.067 54.000 -0.045 0.000 0.839 70 D CB -0.233 40.542 40.800 -0.041 0.000 0.948 70 D HN 0.342 nan 8.370 nan 0.000 0.460 71 L N 0.999 122.209 121.223 -0.021 0.000 2.046 71 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 71 L C 2.103 178.958 176.870 -0.025 0.000 1.077 71 L CA 1.817 56.660 54.840 0.005 0.000 0.747 71 L CB -0.853 41.229 42.059 0.038 0.000 0.896 71 L HN -0.035 nan 8.230 nan 0.000 0.432 72 A N -0.695 122.097 122.820 -0.046 0.000 1.898 72 A HA -0.213 4.105 4.320 -0.002 0.000 0.216 72 A C 2.335 179.890 177.584 -0.048 0.000 1.181 72 A CA 1.839 53.842 52.037 -0.058 0.000 0.620 72 A CB -0.486 18.477 19.000 -0.060 0.000 0.819 72 A HN 0.501 nan 8.150 nan 0.000 0.442 73 K N -0.508 119.865 120.400 -0.045 0.000 2.032 73 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 73 K C 2.452 179.033 176.600 -0.032 0.000 1.048 73 K CA 1.504 57.766 56.287 -0.042 0.000 0.927 73 K CB -0.273 32.202 32.500 -0.042 0.000 0.712 73 K HN 0.424 nan 8.250 nan 0.000 0.441 74 S N 0.444 116.130 115.700 -0.023 0.000 2.382 74 S HA -0.080 4.388 4.470 -0.002 0.000 0.228 74 S C 1.706 176.296 174.600 -0.015 0.000 1.027 74 S CA 1.011 59.204 58.200 -0.012 0.000 0.991 74 S CB 0.019 63.222 63.200 0.005 0.000 0.823 74 S HN 0.177 nan 8.310 nan 0.000 0.469 75 R N 0.312 120.795 120.500 -0.028 0.000 2.313 75 R HA 0.165 4.504 4.340 -0.002 0.000 0.199 75 R C 1.384 177.660 176.300 -0.039 0.000 0.958 75 R CA 0.684 56.760 56.100 -0.039 0.000 1.047 75 R CB -0.809 29.449 30.300 -0.069 0.000 0.955 75 R HN 0.516 nan 8.270 nan 0.000 0.481 76 G N 0.862 109.641 108.800 -0.035 0.000 2.212 76 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.255 76 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.255 76 G C 0.795 175.679 174.900 -0.027 0.000 1.062 76 G CA 0.253 45.336 45.100 -0.028 0.000 0.815 76 G HN 0.157 nan 8.290 nan 0.000 0.497 77 V N -0.222 119.670 119.914 -0.036 0.000 2.295 77 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 77 V C 2.632 178.735 176.094 0.016 0.000 1.049 77 V CA 2.863 65.153 62.300 -0.017 0.000 1.024 77 V CB -0.487 31.330 31.823 -0.010 0.000 0.648 77 V HN 0.677 nan 8.190 nan 0.000 0.447 78 E N 0.479 120.656 120.200 -0.038 0.000 2.031 78 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 78 E C 2.364 178.930 176.600 -0.057 0.000 0.994 78 E CA 1.396 57.743 56.400 -0.088 0.000 0.800 78 E CB -0.424 29.208 29.700 -0.114 0.000 0.752 78 E HN 0.584 nan 8.360 nan 0.000 0.447 79 A N 1.540 124.342 122.820 -0.030 0.000 1.908 79 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 79 A C 2.412 180.023 177.584 0.045 0.000 1.181 79 A CA 1.874 53.905 52.037 -0.010 0.000 0.627 79 A CB -0.772 18.223 19.000 -0.009 0.000 0.818 79 A HN 0.303 nan 8.150 nan 0.000 0.445 80 A N -0.356 122.517 122.820 0.089 0.000 1.902 80 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 80 A C 2.262 180.082 177.584 0.393 0.000 1.181 80 A CA 1.784 53.947 52.037 0.209 0.000 0.623 80 A CB -0.536 18.548 19.000 0.141 0.000 0.818 80 A HN 0.583 nan 8.150 nan 0.000 0.443 81 R N -0.488 120.218 120.500 0.342 0.000 2.083 81 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 81 R C 1.856 178.219 176.300 0.104 0.000 1.137 81 R CA 1.769 58.029 56.100 0.266 0.000 0.951 81 R CB -0.258 29.964 30.300 -0.131 0.000 0.851 81 R HN 0.419 nan 8.270 nan 0.000 0.434 82 E N 0.657 120.858 120.200 0.001 0.000 2.077 82 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 82 E C 2.106 178.721 176.600 0.025 0.000 0.989 82 E CA 1.152 57.536 56.400 -0.027 0.000 0.800 82 E CB -0.226 29.428 29.700 -0.076 0.000 0.746 82 E HN 0.413 nan 8.360 nan 0.000 0.452 83 R N 0.153 120.681 120.500 0.048 0.000 2.105 83 R HA -0.079 4.260 4.340 -0.002 0.000 0.239 83 R C 2.476 178.767 176.300 -0.015 0.000 1.135 83 R CA 1.505 57.623 56.100 0.030 0.000 0.967 83 R CB -0.413 29.929 30.300 0.071 0.000 0.861 83 R HN 0.235 nan 8.270 nan 0.000 0.442 84 M N 0.070 119.660 119.600 -0.015 0.000 2.067 84 M HA -0.171 4.307 4.480 -0.002 0.000 0.260 84 M C 1.528 177.659 176.300 -0.281 0.000 1.069 84 M CA 1.868 57.036 55.300 -0.221 0.000 1.117 84 M CB -0.127 32.218 32.600 -0.425 0.000 1.334 84 M HN 0.020 nan 8.290 nan 0.000 0.407 85 F N 0.968 120.759 119.950 -0.265 0.000 2.365 85 F HA -0.118 4.408 4.527 -0.002 0.000 0.300 85 F C 1.733 177.400 175.800 -0.222 0.000 1.090 85 F CA 1.002 58.849 58.000 -0.254 0.000 1.408 85 F CB -0.409 38.447 39.000 -0.240 0.000 1.060 85 F HN 0.332 nan 8.300 nan 0.000 0.534 86 N N -0.348 118.331 118.700 -0.035 0.000 2.336 86 N HA 0.108 4.847 4.740 -0.002 0.000 0.189 86 N C 1.545 176.971 175.510 -0.140 0.000 1.113 86 N CA 0.954 53.958 53.050 -0.077 0.000 0.858 86 N CB 0.322 38.776 38.487 -0.055 0.000 0.970 86 N HN 0.250 nan 8.380 nan 0.000 0.471 87 G N 0.914 109.591 108.800 -0.205 0.000 2.136 87 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 87 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 87 G C -0.091 174.705 174.900 -0.174 0.000 0.989 87 G CA -0.136 44.807 45.100 -0.261 0.000 0.682 87 G HN 0.380 nan 8.290 nan 0.000 0.522 88 E N 0.147 120.278 120.200 -0.115 0.000 2.392 88 E HA 0.270 4.618 4.350 -0.002 0.000 0.259 88 E C 0.449 177.025 176.600 -0.040 0.000 1.108 88 E CA -0.231 56.137 56.400 -0.053 0.000 0.916 88 E CB 0.429 30.121 29.700 -0.014 0.000 0.989 88 E HN 0.206 nan 8.360 nan 0.000 0.432 89 K N 3.037 123.446 120.400 0.015 0.000 2.502 89 K HA 0.103 4.422 4.320 -0.002 0.000 0.244 89 K C 1.037 177.706 176.600 0.114 0.000 1.249 89 K CA 0.076 56.395 56.287 0.053 0.000 1.193 89 K CB -0.474 32.073 32.500 0.078 0.000 1.674 89 K HN 0.519 nan 8.250 nan 0.000 0.302 90 I N -2.358 118.270 120.570 0.097 0.000 3.001 90 I HA -0.082 4.087 4.170 -0.002 0.000 0.268 90 I C 0.726 176.982 176.117 0.231 0.000 1.267 90 I CA 0.410 61.839 61.300 0.216 0.000 1.472 90 I CB -0.191 37.933 38.000 0.207 0.000 1.089 90 I HN 0.065 nan 8.210 nan 0.000 0.468 91 N N 1.972 120.742 118.700 0.117 0.000 2.819 91 N HA -0.057 4.682 4.740 -0.002 0.000 0.284 91 N C 0.610 176.155 175.510 0.060 0.000 1.196 91 N CA -0.303 52.790 53.050 0.072 0.000 1.114 91 N CB -0.238 38.313 38.487 0.107 0.000 1.437 91 N HN 0.544 nan 8.380 nan 0.000 0.518 92 Y N 0.055 120.474 120.300 0.199 0.000 2.561 92 Y HA 0.088 4.636 4.550 -0.002 0.000 0.291 92 Y C 1.968 177.975 175.900 0.178 0.000 1.141 92 Y CA 0.774 58.971 58.100 0.162 0.000 1.303 92 Y CB -0.881 37.660 38.460 0.135 0.000 1.015 92 Y HN 0.296 nan 8.280 nan 0.000 0.547 93 T N -2.737 111.931 114.554 0.189 0.000 3.035 93 T HA 0.054 4.402 4.350 -0.002 0.000 0.259 93 T C 1.251 176.166 174.700 0.358 0.000 1.078 93 T CA 0.853 63.151 62.100 0.330 0.000 1.132 93 T CB -0.157 68.986 68.868 0.458 0.000 0.900 93 T HN 0.502 nan 8.240 nan 0.000 0.480 94 E N 0.859 121.217 120.200 0.265 0.000 2.460 94 E HA 0.344 4.693 4.350 -0.002 0.000 0.200 94 E C 1.028 177.738 176.600 0.184 0.000 1.011 94 E CA 0.026 56.570 56.400 0.241 0.000 0.912 94 E CB 0.292 30.076 29.700 0.139 0.000 0.953 94 E HN 0.617 nan 8.360 nan 0.000 0.494 95 G N 2.367 111.272 108.800 0.176 0.000 2.289 95 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.280 95 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.280 95 G C -0.260 174.722 174.900 0.136 0.000 1.089 95 G CA 0.228 45.420 45.100 0.153 0.000 0.939 95 G HN 0.077 nan 8.290 nan 0.000 0.499 96 R N -0.735 119.845 120.500 0.134 0.000 2.837 96 R HA 0.788 5.127 4.340 -0.002 0.000 0.271 96 R C 0.405 176.765 176.300 0.100 0.000 0.993 96 R CA -0.307 55.876 56.100 0.138 0.000 0.931 96 R CB 1.673 32.065 30.300 0.154 0.000 1.206 96 R HN 0.624 nan 8.270 nan 0.000 0.474 97 A N 1.096 123.979 122.820 0.106 0.000 2.272 97 A HA 0.517 4.835 4.320 -0.002 0.000 0.275 97 A C -0.463 177.111 177.584 -0.017 0.000 1.096 97 A CA -0.381 51.643 52.037 -0.021 0.000 0.822 97 A CB 0.806 19.710 19.000 -0.161 0.000 1.088 97 A HN 0.356 nan 8.150 nan 0.000 0.495 98 V N 1.535 121.311 119.914 -0.230 0.000 2.340 98 V HA 0.286 4.405 4.120 -0.002 0.000 0.277 98 V C -0.345 175.459 176.094 -0.484 0.000 1.017 98 V CA 0.157 62.239 62.300 -0.365 0.000 0.820 98 V CB 0.523 31.818 31.823 -0.880 0.000 1.028 98 V HN 0.695 nan 8.190 nan 0.000 0.436 99 L N 4.852 125.943 121.223 -0.219 0.000 3.186 99 L HA 0.319 4.658 4.340 -0.002 0.000 0.292 99 L C 1.787 178.600 176.870 -0.096 0.000 1.303 99 L CA -0.311 54.310 54.840 -0.365 0.000 0.940 99 L CB 0.060 41.714 42.059 -0.675 0.000 1.358 99 L HN 0.767 nan 8.230 nan 0.000 0.581 100 H N -0.542 118.520 119.070 -0.012 0.000 2.457 100 H HA -0.118 4.437 4.556 -0.002 0.000 0.297 100 H C 2.019 177.273 175.328 -0.123 0.000 1.092 100 H CA 1.655 57.742 56.048 0.066 0.000 1.309 100 H CB -0.676 29.148 29.762 0.103 0.000 1.382 100 H HN 0.461 nan 8.280 nan 0.000 0.535 101 V N -0.699 118.956 119.914 -0.431 0.000 2.913 101 V HA 0.100 4.219 4.120 -0.002 0.000 0.260 101 V C 2.613 178.572 176.094 -0.225 0.000 1.098 101 V CA 1.138 63.210 62.300 -0.379 0.000 1.121 101 V CB -0.979 30.420 31.823 -0.707 0.000 0.714 101 V HN 0.462 nan 8.190 nan 0.000 0.487 102 A N 0.566 123.261 122.820 -0.208 0.000 2.016 102 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 102 A C 2.101 179.699 177.584 0.022 0.000 1.162 102 A CA 1.306 53.261 52.037 -0.137 0.000 0.662 102 A CB -0.506 18.323 19.000 -0.284 0.000 0.812 102 A HN 0.572 nan 8.150 nan 0.000 0.450 103 L N -0.254 121.052 121.223 0.137 0.000 2.275 103 L HA -0.102 4.236 4.340 -0.002 0.000 0.215 103 L C 2.272 179.225 176.870 0.138 0.000 1.119 103 L CA 1.279 56.271 54.840 0.254 0.000 0.790 103 L CB -0.230 42.066 42.059 0.395 0.000 0.919 103 L HN 0.526 nan 8.230 nan 0.000 0.443 104 R N -1.014 119.488 120.500 0.004 0.000 2.596 104 R HA 0.106 4.445 4.340 -0.002 0.000 0.369 104 R C 0.174 176.380 176.300 -0.157 0.000 1.042 104 R CA -0.227 55.831 56.100 -0.070 0.000 1.120 104 R CB -0.668 29.540 30.300 -0.153 0.000 1.353 104 R HN 0.006 nan 8.270 nan 0.000 0.564 105 N N 2.457 121.070 118.700 -0.146 0.000 2.744 105 N HA -0.003 4.736 4.740 -0.002 0.000 0.290 105 N C 0.541 175.798 175.510 -0.420 0.000 1.206 105 N CA -0.127 52.759 53.050 -0.274 0.000 1.119 105 N CB 0.495 38.927 38.487 -0.092 0.000 1.449 105 N HN 0.048 nan 8.380 nan 0.000 0.514 106 R N 0.843 120.880 120.500 -0.772 0.000 2.152 106 R HA -0.023 4.316 4.340 -0.002 0.000 0.232 106 R C 1.312 177.469 176.300 -0.240 0.000 1.117 106 R CA 0.620 56.481 56.100 -0.398 0.000 0.981 106 R CB -0.788 29.349 30.300 -0.271 0.000 0.870 106 R HN 0.398 nan 8.270 nan 0.000 0.451 107 S N 1.118 116.656 115.700 -0.270 0.000 2.447 107 S HA -0.046 4.423 4.470 -0.002 0.000 0.233 107 S C 0.455 175.040 174.600 -0.025 0.000 1.006 107 S CA 0.337 58.526 58.200 -0.018 0.000 0.957 107 S CB -0.134 63.139 63.200 0.121 0.000 0.773 107 S HN 0.329 nan 8.310 nan 0.000 0.507 108 N N 0.806 119.470 118.700 -0.060 0.000 2.753 108 N HA -0.126 4.613 4.740 -0.002 0.000 0.251 108 N C -0.646 174.851 175.510 -0.022 0.000 1.097 108 N CA 0.986 54.016 53.050 -0.034 0.000 0.786 108 N CB -2.011 36.468 38.487 -0.013 0.000 1.137 108 N HN 0.348 nan 8.380 nan 0.000 0.566 109 T N 2.203 116.749 114.554 -0.012 0.000 2.902 109 T HA 0.189 4.538 4.350 -0.002 0.000 0.301 109 T C -2.099 172.581 174.700 -0.034 0.000 1.012 109 T CA -0.419 61.673 62.100 -0.013 0.000 1.151 109 T CB 0.864 69.734 68.868 0.002 0.000 0.946 109 T HN 0.034 nan 8.240 nan 0.000 0.542 110 P HA 0.216 nan 4.420 nan 0.000 0.266 110 P C -0.579 176.670 177.300 -0.085 0.000 1.195 110 P CA 0.075 63.138 63.100 -0.062 0.000 0.768 110 P CB 0.325 31.993 31.700 -0.054 0.000 0.838 111 I N 3.226 123.721 120.570 -0.126 0.000 2.478 111 I HA 0.312 4.481 4.170 -0.002 0.000 0.287 111 I C -0.355 175.638 176.117 -0.206 0.000 1.042 111 I CA -0.693 60.502 61.300 -0.175 0.000 1.067 111 I CB 1.340 39.197 38.000 -0.238 0.000 1.233 111 I HN 0.036 nan 8.210 nan 0.000 0.431 112 L N 6.974 128.089 121.223 -0.180 0.000 2.322 112 L HA 0.724 5.062 4.340 -0.002 0.000 0.281 112 L C -0.332 176.426 176.870 -0.188 0.000 1.014 112 L CA -1.072 53.670 54.840 -0.163 0.000 0.815 112 L CB 1.863 43.859 42.059 -0.105 0.000 1.247 112 L HN 0.389 nan 8.230 nan 0.000 0.421 113 V N 0.425 120.229 119.914 -0.182 0.000 2.487 113 V HA 0.473 4.592 4.120 -0.002 0.000 0.298 113 V C -0.512 175.542 176.094 -0.066 0.000 1.028 113 V CA -0.346 61.864 62.300 -0.149 0.000 0.860 113 V CB 1.516 33.211 31.823 -0.214 0.000 0.991 113 V HN 0.877 nan 8.190 nan 0.000 0.427 114 D N 4.267 124.644 120.400 -0.039 0.000 2.723 114 D HA -0.166 4.473 4.640 -0.002 0.000 0.236 114 D C 1.200 177.488 176.300 -0.021 0.000 1.138 114 D CA 1.711 55.703 54.000 -0.013 0.000 0.676 114 D CB -1.336 39.471 40.800 0.012 0.000 1.069 114 D HN 2.012 nan 8.370 nan 0.000 0.430 115 G N 0.080 108.859 108.800 -0.036 0.000 2.212 115 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.267 115 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.267 115 G C 0.277 175.155 174.900 -0.037 0.000 1.002 115 G CA 1.069 46.148 45.100 -0.035 0.000 0.729 115 G HN 0.630 nan 8.290 nan 0.000 0.517 116 K N 0.390 120.762 120.400 -0.047 0.000 2.426 116 K HA 0.391 4.710 4.320 -0.002 0.000 0.254 116 K C -0.897 175.656 176.600 -0.079 0.000 0.936 116 K CA -0.915 55.344 56.287 -0.046 0.000 0.801 116 K CB 1.047 33.532 32.500 -0.024 0.000 1.139 116 K HN 0.012 nan 8.250 nan 0.000 0.424 117 D N 3.217 123.571 120.400 -0.076 0.000 2.487 117 D HA -0.049 4.590 4.640 -0.002 0.000 0.243 117 D C 1.023 177.252 176.300 -0.119 0.000 1.154 117 D CA -0.009 53.931 54.000 -0.100 0.000 0.876 117 D CB 1.337 42.095 40.800 -0.070 0.000 1.161 117 D HN 0.335 nan 8.370 nan 0.000 0.478 118 V N 1.982 121.786 119.914 -0.183 0.000 3.506 118 V HA -0.033 4.086 4.120 -0.002 0.000 0.263 118 V C 1.938 177.931 176.094 -0.169 0.000 1.203 118 V CA 0.058 62.230 62.300 -0.213 0.000 1.133 118 V CB -0.264 31.352 31.823 -0.345 0.000 0.802 118 V HN 0.413 nan 8.190 nan 0.000 0.459 119 M N 0.858 120.389 119.600 -0.116 0.000 2.117 119 M HA 0.040 4.518 4.480 -0.002 0.000 0.262 119 M C 0.144 176.436 176.300 -0.014 0.000 1.065 119 M CA 1.458 56.723 55.300 -0.058 0.000 1.114 119 M CB -2.591 29.981 32.600 -0.046 0.000 1.361 119 M HN 0.330 nan 8.290 nan 0.000 0.408 120 P HA -0.155 nan 4.420 nan 0.000 0.214 120 P C 1.492 178.827 177.300 0.059 0.000 1.163 120 P CA 1.260 64.374 63.100 0.024 0.000 0.889 120 P CB -0.133 31.575 31.700 0.014 0.000 0.790 121 E N -0.514 119.701 120.200 0.026 0.000 2.077 121 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 121 E C 2.169 178.919 176.600 0.250 0.000 0.989 121 E CA 0.920 57.399 56.400 0.132 0.000 0.800 121 E CB -1.231 28.502 29.700 0.056 0.000 0.746 121 E HN 0.066 nan 8.360 nan 0.000 0.452 122 V N 2.610 122.558 119.914 0.057 0.000 2.255 122 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 122 V C 2.014 178.292 176.094 0.308 0.000 1.051 122 V CA 1.965 64.422 62.300 0.260 0.000 1.018 122 V CB -0.540 31.374 31.823 0.151 0.000 0.641 122 V HN 0.226 nan 8.190 nan 0.000 0.445 123 N N -0.065 118.751 118.700 0.193 0.000 2.244 123 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 123 N C 1.839 177.465 175.510 0.193 0.000 1.016 123 N CA 1.324 54.484 53.050 0.184 0.000 0.866 123 N CB -0.349 38.209 38.487 0.120 0.000 0.980 123 N HN 0.546 nan 8.380 nan 0.000 0.430 124 K N 1.025 121.539 120.400 0.190 0.000 2.097 124 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 124 K C 1.618 178.338 176.600 0.200 0.000 1.049 124 K CA 0.845 57.235 56.287 0.171 0.000 0.933 124 K CB 0.172 32.766 32.500 0.157 0.000 0.717 124 K HN -0.092 nan 8.250 nan 0.000 0.442 125 V N 1.578 121.665 119.914 0.288 0.000 2.407 125 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 125 V C 2.288 178.556 176.094 0.291 0.000 1.041 125 V CA 1.194 63.665 62.300 0.284 0.000 1.040 125 V CB -0.313 31.709 31.823 0.331 0.000 0.671 125 V HN 0.295 nan 8.190 nan 0.000 0.455 126 L N 0.013 121.435 121.223 0.332 0.000 2.081 126 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 126 L C 2.374 179.343 176.870 0.166 0.000 1.080 126 L CA 1.696 56.770 54.840 0.390 0.000 0.754 126 L CB -0.686 41.652 42.059 0.464 0.000 0.893 126 L HN 0.372 nan 8.230 nan 0.000 0.433 127 D N -0.353 120.116 120.400 0.114 0.000 2.144 127 D HA -0.177 4.462 4.640 -0.002 0.000 0.200 127 D C 2.112 178.411 176.300 -0.002 0.000 0.978 127 D CA 1.020 55.022 54.000 0.004 0.000 0.833 127 D CB 0.020 40.850 40.800 0.050 0.000 0.961 127 D HN 0.259 nan 8.370 nan 0.000 0.470 128 K N 0.242 120.696 120.400 0.090 0.000 2.002 128 K HA -0.093 4.226 4.320 -0.002 0.000 0.209 128 K C 2.265 179.023 176.600 0.264 0.000 1.048 128 K CA 0.856 57.229 56.287 0.144 0.000 0.930 128 K CB -0.039 32.522 32.500 0.102 0.000 0.714 128 K HN 0.006 nan 8.250 nan 0.000 0.438 129 M N 0.882 120.640 119.600 0.264 0.000 2.073 129 M HA -0.254 4.225 4.480 -0.002 0.000 0.258 129 M C 2.340 178.627 176.300 -0.023 0.000 1.070 129 M CA 1.890 57.276 55.300 0.143 0.000 1.103 129 M CB -0.315 32.362 32.600 0.129 0.000 1.321 129 M HN 0.106 nan 8.290 nan 0.000 0.405 130 K N -0.266 119.880 120.400 -0.423 0.000 2.009 130 K HA -0.208 4.110 4.320 -0.002 0.000 0.210 130 K C 2.220 178.664 176.600 -0.260 0.000 1.049 130 K CA 1.981 57.774 56.287 -0.823 0.000 0.929 130 K CB -0.272 31.432 32.500 -1.326 0.000 0.714 130 K HN 0.249 nan 8.250 nan 0.000 0.440 131 S N -0.037 115.600 115.700 -0.105 0.000 2.359 131 S HA -0.207 4.262 4.470 -0.002 0.000 0.224 131 S C 1.847 176.494 174.600 0.079 0.000 1.035 131 S CA 1.379 59.586 58.200 0.012 0.000 1.018 131 S CB -0.576 62.663 63.200 0.065 0.000 0.876 131 S HN 0.465 nan 8.310 nan 0.000 0.448 132 F N 1.767 121.719 119.950 0.004 0.000 2.126 132 F HA -0.116 4.409 4.527 -0.002 0.000 0.299 132 F C 2.507 178.250 175.800 -0.095 0.000 1.096 132 F CA 1.516 59.510 58.000 -0.011 0.000 1.255 132 F CB -0.962 38.084 39.000 0.076 0.000 0.997 132 F HN 0.342 nan 8.300 nan 0.000 0.479 133 C N 0.350 119.600 119.300 -0.084 0.000 2.436 133 C HA -0.201 4.258 4.460 -0.002 0.000 0.277 133 C C 2.783 177.684 174.990 -0.148 0.000 1.241 133 C CA 1.242 60.168 59.018 -0.153 0.000 1.721 133 C CB -1.199 26.546 27.740 0.008 0.000 2.043 133 C HN 0.561 nan 8.230 nan 0.000 0.472 134 Q N 1.145 120.901 119.800 -0.075 0.000 2.029 134 Q HA -0.235 4.104 4.340 -0.002 0.000 0.209 134 Q C 2.375 178.338 176.000 -0.062 0.000 0.999 134 Q CA 1.908 57.686 55.803 -0.042 0.000 0.857 134 Q CB -0.396 28.334 28.738 -0.014 0.000 0.926 134 Q HN 0.647 nan 8.270 nan 0.000 0.415 135 R N -0.704 119.754 120.500 -0.070 0.000 2.105 135 R HA -0.114 4.225 4.340 -0.002 0.000 0.239 135 R C 2.431 178.688 176.300 -0.072 0.000 1.135 135 R CA 1.504 57.591 56.100 -0.020 0.000 0.967 135 R CB -0.252 30.100 30.300 0.086 0.000 0.861 135 R HN 0.142 nan 8.270 nan 0.000 0.442 136 V N 0.623 120.356 119.914 -0.301 0.000 2.346 136 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 136 V C 2.194 178.196 176.094 -0.153 0.000 1.037 136 V CA 1.538 63.644 62.300 -0.323 0.000 1.029 136 V CB -0.390 31.043 31.823 -0.650 0.000 0.663 136 V HN 0.242 nan 8.190 nan 0.000 0.454 137 R N 0.948 121.364 120.500 -0.139 0.000 2.120 137 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 137 R C 2.423 178.702 176.300 -0.035 0.000 1.123 137 R CA 1.613 57.670 56.100 -0.071 0.000 0.975 137 R CB -0.405 29.863 30.300 -0.053 0.000 0.866 137 R HN 0.669 nan 8.270 nan 0.000 0.446 138 S N -1.264 114.420 115.700 -0.026 0.000 2.527 138 S HA 0.107 4.575 4.470 -0.002 0.000 0.222 138 S C 1.474 176.078 174.600 0.007 0.000 0.985 138 S CA 0.497 58.695 58.200 -0.004 0.000 0.921 138 S CB 0.715 63.917 63.200 0.003 0.000 0.772 138 S HN 0.494 nan 8.310 nan 0.000 0.529 139 G N 1.499 110.308 108.800 0.014 0.000 2.175 139 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.244 139 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.244 139 G C 0.592 175.521 174.900 0.050 0.000 0.982 139 G CA 0.459 45.579 45.100 0.033 0.000 0.641 139 G HN 0.528 nan 8.290 nan 0.000 0.527 140 D N -0.602 119.831 120.400 0.054 0.000 2.178 140 D HA -0.073 4.566 4.640 -0.002 0.000 0.201 140 D C 0.770 177.128 176.300 0.096 0.000 0.980 140 D CA 0.556 54.592 54.000 0.061 0.000 0.842 140 D CB -0.039 40.797 40.800 0.061 0.000 0.948 140 D HN 0.473 nan 8.370 nan 0.000 0.472 141 W N 2.162 123.416 121.300 -0.076 0.000 2.338 141 W HA 0.357 5.016 4.660 -0.002 0.000 0.307 141 W C -0.544 175.938 176.519 -0.063 0.000 1.167 141 W CA -0.472 56.828 57.345 -0.076 0.000 1.208 141 W CB 0.489 29.857 29.460 -0.154 0.000 1.228 141 W HN -0.254 nan 8.180 nan 0.000 0.499 142 K N 3.049 123.341 120.400 -0.180 0.000 2.340 142 K HA 0.595 4.914 4.320 -0.002 0.000 0.244 142 K C 0.450 176.983 176.600 -0.111 0.000 0.973 142 K CA -0.805 55.450 56.287 -0.053 0.000 0.828 142 K CB 1.957 34.424 32.500 -0.055 0.000 1.226 142 K HN 0.557 nan 8.250 nan 0.000 0.437 143 G N 0.111 108.934 108.800 0.038 0.000 2.553 143 G HA2 0.004 3.963 3.960 -0.002 0.000 0.278 143 G HA3 0.004 3.963 3.960 -0.002 0.000 0.278 143 G C 0.442 175.485 174.900 0.238 0.000 1.349 143 G CA -0.050 45.141 45.100 0.151 0.000 1.037 143 G HN 0.829 nan 8.290 nan 0.000 0.508 144 Y N -1.973 118.625 120.300 0.498 0.000 2.571 144 Y HA 0.085 4.634 4.550 -0.002 0.000 0.294 144 Y C 1.973 177.953 175.900 0.134 0.000 1.141 144 Y CA 1.230 59.499 58.100 0.282 0.000 1.308 144 Y CB -0.224 38.435 38.460 0.331 0.000 1.002 144 Y HN 0.324 nan 8.280 nan 0.000 0.551 145 T N -3.408 110.901 114.554 -0.409 0.000 3.215 145 T HA 0.486 4.835 4.350 -0.002 0.000 0.271 145 T C 1.310 175.931 174.700 -0.131 0.000 1.012 145 T CA -0.016 61.904 62.100 -0.300 0.000 0.899 145 T CB -0.192 68.420 68.868 -0.426 0.000 1.089 145 T HN 0.818 nan 8.240 nan 0.000 0.552 146 G N 1.690 110.450 108.800 -0.067 0.000 2.153 146 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.252 146 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.252 146 G C -0.088 174.800 174.900 -0.020 0.000 0.994 146 G CA 0.164 45.242 45.100 -0.037 0.000 0.698 146 G HN 0.679 nan 8.290 nan 0.000 0.521 147 K N 0.781 121.177 120.400 -0.007 0.000 2.095 147 K HA 0.545 4.863 4.320 -0.002 0.000 0.252 147 K C 1.003 177.635 176.600 0.054 0.000 0.977 147 K CA -0.002 56.296 56.287 0.019 0.000 0.900 147 K CB 0.908 33.419 32.500 0.018 0.000 1.060 147 K HN 0.302 nan 8.250 nan 0.000 0.449 148 T N -0.978 113.607 114.554 0.052 0.000 2.898 148 T HA 0.211 4.560 4.350 -0.002 0.000 0.301 148 T C 0.657 175.406 174.700 0.083 0.000 1.049 148 T CA -0.793 61.347 62.100 0.066 0.000 1.095 148 T CB 0.346 69.240 68.868 0.043 0.000 0.976 148 T HN 0.215 nan 8.240 nan 0.000 0.539 149 I N 3.474 124.096 120.570 0.085 0.000 2.452 149 I HA 0.134 4.302 4.170 -0.002 0.000 0.287 149 I C 1.720 177.864 176.117 0.045 0.000 1.079 149 I CA -0.094 61.248 61.300 0.070 0.000 1.387 149 I CB 0.366 38.376 38.000 0.018 0.000 1.404 149 I HN 1.050 nan 8.210 nan 0.000 0.522 150 T N 0.615 115.205 114.554 0.060 0.000 2.990 150 T HA 0.221 4.570 4.350 -0.002 0.000 0.249 150 T C 0.430 175.184 174.700 0.090 0.000 1.039 150 T CA -0.039 62.102 62.100 0.068 0.000 1.036 150 T CB 0.548 69.465 68.868 0.082 0.000 0.994 150 T HN 0.491 nan 8.240 nan 0.000 0.489 151 D N 0.974 121.414 120.400 0.066 0.000 2.896 151 D HA 0.514 5.153 4.640 -0.002 0.000 0.241 151 D C -1.429 174.845 176.300 -0.044 0.000 1.188 151 D CA -0.338 53.719 54.000 0.095 0.000 0.879 151 D CB 3.296 44.132 40.800 0.060 0.000 1.553 151 D HN 0.011 nan 8.370 nan 0.000 0.515 152 V N 2.903 122.809 119.914 -0.013 0.000 2.448 152 V HA 0.413 4.532 4.120 -0.002 0.000 0.295 152 V C -0.245 175.731 176.094 -0.197 0.000 1.025 152 V CA -0.657 61.547 62.300 -0.160 0.000 0.859 152 V CB 1.671 33.413 31.823 -0.135 0.000 0.988 152 V HN 0.371 nan 8.190 nan 0.000 0.431 153 I N 4.229 124.576 120.570 -0.371 0.000 2.405 153 I HA 0.332 4.501 4.170 -0.002 0.000 0.280 153 I C 0.091 176.048 176.117 -0.266 0.000 1.027 153 I CA -0.151 60.944 61.300 -0.341 0.000 1.161 153 I CB 1.089 38.799 38.000 -0.483 0.000 1.300 153 I HN 0.544 nan 8.210 nan 0.000 0.463 154 N N 6.405 124.878 118.700 -0.378 0.000 2.470 154 N HA 0.443 5.182 4.740 -0.002 0.000 0.268 154 N C -0.932 174.492 175.510 -0.144 0.000 1.136 154 N CA 0.041 52.929 53.050 -0.271 0.000 0.961 154 N CB 0.645 38.915 38.487 -0.362 0.000 1.067 154 N HN 0.460 nan 8.380 nan 0.000 0.468 155 I N 2.843 123.373 120.570 -0.066 0.000 2.382 155 I HA 0.596 4.765 4.170 -0.002 0.000 0.286 155 I C 0.589 176.671 176.117 -0.059 0.000 1.002 155 I CA -0.498 60.768 61.300 -0.056 0.000 1.135 155 I CB 1.455 39.434 38.000 -0.036 0.000 1.288 155 I HN 0.621 nan 8.210 nan 0.000 0.448 156 G N 5.960 114.735 108.800 -0.041 0.000 2.451 156 G HA2 0.622 4.581 3.960 -0.002 0.000 0.292 156 G HA3 0.622 4.581 3.960 -0.002 0.000 0.292 156 G C -2.142 172.749 174.900 -0.014 0.000 1.427 156 G CA -0.460 44.618 45.100 -0.036 0.000 0.792 156 G HN 0.491 nan 8.290 nan 0.000 0.498 157 I N -0.456 120.102 120.570 -0.019 0.000 2.994 157 I HA 0.658 4.827 4.170 -0.002 0.000 0.306 157 I C 1.000 177.101 176.117 -0.026 0.000 1.195 157 I CA 0.828 62.121 61.300 -0.011 0.000 1.001 157 I CB 2.006 39.998 38.000 -0.013 0.000 1.244 157 I HN 1.987 nan 8.210 nan 0.000 0.437 158 G N 3.758 112.535 108.800 -0.037 0.000 2.591 158 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.298 158 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.298 158 G C 0.906 175.757 174.900 -0.082 0.000 1.195 158 G CA 0.479 45.539 45.100 -0.068 0.000 0.989 158 G HN 1.394 nan 8.290 nan 0.000 0.551 159 G N -0.651 108.098 108.800 -0.085 0.000 2.479 159 G HA2 0.114 4.073 3.960 -0.002 0.000 0.220 159 G HA3 0.114 4.073 3.960 -0.002 0.000 0.220 159 G C 1.677 176.539 174.900 -0.063 0.000 1.115 159 G CA 1.906 46.954 45.100 -0.088 0.000 0.757 159 G HN 1.224 nan 8.290 nan 0.000 0.560 160 S N -0.555 115.122 115.700 -0.037 0.000 2.660 160 S HA 0.198 4.667 4.470 -0.002 0.000 0.227 160 S C 0.998 175.588 174.600 -0.016 0.000 0.948 160 S CA 0.555 58.736 58.200 -0.031 0.000 0.948 160 S CB 0.243 63.444 63.200 0.001 0.000 0.779 160 S HN 0.631 nan 8.310 nan 0.000 0.487 161 D N -0.312 120.073 120.400 -0.025 0.000 2.412 161 D HA 0.113 4.751 4.640 -0.002 0.000 0.298 161 D C 1.422 177.668 176.300 -0.090 0.000 1.136 161 D CA -0.106 53.895 54.000 0.002 0.000 0.988 161 D CB -0.457 40.355 40.800 0.019 0.000 1.712 161 D HN 0.108 nan 8.370 nan 0.000 0.503 162 L N 0.852 122.023 121.223 -0.086 0.000 2.109 162 L HA 0.359 4.698 4.340 -0.002 0.000 0.207 162 L C 2.133 178.949 176.870 -0.090 0.000 1.086 162 L CA 2.196 56.986 54.840 -0.085 0.000 0.760 162 L CB -0.930 41.095 42.059 -0.055 0.000 0.910 162 L HN 0.274 nan 8.230 nan 0.000 0.437 163 G N -0.215 108.556 108.800 -0.048 0.000 2.453 163 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.215 163 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.215 163 G C -0.611 174.051 174.900 -0.395 0.000 1.201 163 G CA 0.798 45.728 45.100 -0.283 0.000 0.784 163 G HN 0.318 nan 8.290 nan 0.000 0.545 164 P HA -0.092 nan 4.420 nan 0.000 0.216 164 P C 2.054 178.998 177.300 -0.592 0.000 1.150 164 P CA 0.658 63.585 63.100 -0.288 0.000 0.843 164 P CB -0.084 31.591 31.700 -0.042 0.000 0.787 165 L N -1.687 118.993 121.223 -0.905 0.000 2.005 165 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 165 L C 2.333 178.872 176.870 -0.553 0.000 1.072 165 L CA 1.730 55.906 54.840 -1.107 0.000 0.744 165 L CB -0.660 40.902 42.059 -0.827 0.000 0.895 165 L HN -0.066 nan 8.230 nan 0.000 0.433 166 M N -0.571 118.776 119.600 -0.422 0.000 2.080 166 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 166 M C 2.167 178.313 176.300 -0.258 0.000 1.068 166 M CA 2.107 57.217 55.300 -0.318 0.000 1.109 166 M CB -0.551 31.847 32.600 -0.337 0.000 1.342 166 M HN 0.238 nan 8.290 nan 0.000 0.405 167 V N 0.786 120.511 119.914 -0.314 0.000 2.358 167 V HA -0.242 3.876 4.120 -0.002 0.000 0.246 167 V C 2.584 178.599 176.094 -0.131 0.000 1.047 167 V CA 2.230 64.395 62.300 -0.226 0.000 1.035 167 V CB -1.451 30.209 31.823 -0.271 0.000 0.658 167 V HN 0.687 nan 8.190 nan 0.000 0.452 168 T N -2.401 112.065 114.554 -0.147 0.000 2.867 168 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 168 T C 1.733 176.425 174.700 -0.013 0.000 1.057 168 T CA 1.188 63.262 62.100 -0.045 0.000 1.136 168 T CB -0.254 68.551 68.868 -0.105 0.000 0.874 168 T HN 0.379 nan 8.240 nan 0.000 0.466 169 E N 1.949 122.116 120.200 -0.055 0.000 2.031 169 E HA 0.006 4.355 4.350 -0.002 0.000 0.193 169 E C 2.664 179.334 176.600 0.117 0.000 0.994 169 E CA 1.474 57.920 56.400 0.077 0.000 0.800 169 E CB -0.821 28.917 29.700 0.064 0.000 0.752 169 E HN 0.661 nan 8.360 nan 0.000 0.447 170 A N 0.644 123.494 122.820 0.051 0.000 2.019 170 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 170 A C 1.958 179.498 177.584 -0.074 0.000 1.164 170 A CA 0.877 52.949 52.037 0.057 0.000 0.644 170 A CB -0.285 18.733 19.000 0.030 0.000 0.805 170 A HN 0.182 nan 8.150 nan 0.000 0.449 171 L N -1.124 120.060 121.223 -0.066 0.000 2.928 171 L HA 0.176 4.515 4.340 -0.002 0.000 0.246 171 L C 1.592 178.475 176.870 0.022 0.000 1.239 171 L CA -0.207 54.624 54.840 -0.015 0.000 1.035 171 L CB 0.191 42.227 42.059 -0.039 0.000 1.360 171 L HN 0.151 nan 8.230 nan 0.000 0.529 172 K N 1.954 122.280 120.400 -0.122 0.000 2.160 172 K HA -0.133 4.185 4.320 -0.002 0.000 0.206 172 K C -0.757 175.780 176.600 -0.105 0.000 1.047 172 K CA 1.733 58.000 56.287 -0.035 0.000 0.930 172 K CB -0.839 31.668 32.500 0.012 0.000 0.720 172 K HN 0.148 nan 8.250 nan 0.000 0.450 173 P HA -0.108 nan 4.420 nan 0.000 0.222 173 P C 0.047 177.123 177.300 -0.373 0.000 1.147 173 P CA 1.114 64.033 63.100 -0.302 0.000 0.790 173 P CB -0.012 31.397 31.700 -0.485 0.000 0.780 174 Y N -0.735 119.474 120.300 -0.151 0.000 2.583 174 Y HA 0.136 4.685 4.550 -0.002 0.000 0.294 174 Y C 1.654 177.463 175.900 -0.152 0.000 1.170 174 Y CA 0.067 58.095 58.100 -0.120 0.000 1.265 174 Y CB -0.798 37.608 38.460 -0.090 0.000 1.119 174 Y HN 0.030 nan 8.280 nan 0.000 0.522 175 S N -2.562 113.063 115.700 -0.124 0.000 2.577 175 S HA 0.086 4.555 4.470 -0.002 0.000 0.219 175 S C 0.723 175.189 174.600 -0.223 0.000 0.962 175 S CA -0.462 57.547 58.200 -0.319 0.000 0.921 175 S CB -0.109 62.595 63.200 -0.826 0.000 0.789 175 S HN 0.180 nan 8.310 nan 0.000 0.497 176 S N 1.633 117.255 115.700 -0.130 0.000 2.593 176 S HA 0.375 4.844 4.470 -0.002 0.000 0.300 176 S C 1.442 175.998 174.600 -0.074 0.000 1.267 176 S CA 0.996 59.143 58.200 -0.089 0.000 1.065 176 S CB -0.587 62.572 63.200 -0.069 0.000 0.807 176 S HN 1.568 nan 8.310 nan 0.000 0.499 177 G N 3.214 111.979 108.800 -0.059 0.000 2.160 177 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.251 177 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.251 177 G C 0.307 175.174 174.900 -0.054 0.000 1.008 177 G CA 0.068 45.143 45.100 -0.042 0.000 0.724 177 G HN 1.203 nan 8.290 nan 0.000 0.514 178 G N -0.213 108.532 108.800 -0.092 0.000 2.432 178 G HA2 0.801 4.759 3.960 -0.002 0.000 0.331 178 G HA3 0.801 4.759 3.960 -0.002 0.000 0.331 178 G C -1.887 173.000 174.900 -0.023 0.000 1.170 178 G CA -0.971 44.075 45.100 -0.091 0.000 0.943 178 G HN 0.211 nan 8.290 nan 0.000 0.483 179 P HA 0.213 nan 4.420 nan 0.000 0.272 179 P C -0.048 177.349 177.300 0.161 0.000 1.230 179 P CA -0.399 62.742 63.100 0.067 0.000 0.788 179 P CB 1.072 32.791 31.700 0.032 0.000 0.949 180 R N 0.118 120.703 120.500 0.143 0.000 2.643 180 R HA 0.299 4.638 4.340 -0.002 0.000 0.270 180 R C 0.056 176.378 176.300 0.037 0.000 1.061 180 R CA -0.347 55.820 56.100 0.111 0.000 1.107 180 R CB 0.189 30.546 30.300 0.094 0.000 0.999 180 R HN 0.364 nan 8.270 nan 0.000 0.460 181 V N -0.622 119.157 119.914 -0.225 0.000 2.715 181 V HA 0.656 4.775 4.120 -0.002 0.000 0.310 181 V C -1.160 174.657 176.094 -0.462 0.000 1.054 181 V CA -1.151 60.971 62.300 -0.298 0.000 0.928 181 V CB 1.502 33.072 31.823 -0.422 0.000 1.007 181 V HN 0.687 nan 8.190 nan 0.000 0.437 182 W N 1.885 122.941 121.300 -0.408 0.000 2.915 182 W HA 0.743 5.402 4.660 -0.002 0.000 0.337 182 W C -1.448 174.741 176.519 -0.550 0.000 1.102 182 W CA -0.603 56.569 57.345 -0.289 0.000 1.224 182 W CB 1.886 31.201 29.460 -0.242 0.000 1.416 182 W HN 0.567 nan 8.180 nan 0.000 0.503 183 Y N 2.165 122.505 120.300 0.067 0.000 2.345 183 Y HA 0.567 5.116 4.550 -0.002 0.000 0.331 183 Y C -0.153 175.665 175.900 -0.137 0.000 0.959 183 Y CA -1.102 56.983 58.100 -0.025 0.000 1.204 183 Y CB 1.266 39.705 38.460 -0.035 0.000 1.135 183 Y HN -0.000 nan 8.280 nan 0.000 0.477 184 V N 3.316 123.126 119.914 -0.173 0.000 2.417 184 V HA 0.408 4.527 4.120 -0.002 0.000 0.291 184 V C 0.180 176.134 176.094 -0.233 0.000 1.024 184 V CA 0.098 62.098 62.300 -0.499 0.000 0.861 184 V CB 1.458 33.080 31.823 -0.334 0.000 0.985 184 V HN 0.949 nan 8.190 nan 0.000 0.436 185 S N 2.759 118.372 115.700 -0.145 0.000 3.330 185 S HA 0.140 4.609 4.470 -0.002 0.000 0.259 185 S C 0.633 175.308 174.600 0.126 0.000 1.095 185 S CA -0.223 58.012 58.200 0.058 0.000 0.841 185 S CB -0.174 63.101 63.200 0.125 0.000 0.890 185 S HN 0.545 nan 8.310 nan 0.000 0.446 186 N N 1.645 120.536 118.700 0.317 0.000 2.441 186 N HA 0.162 4.901 4.740 -0.002 0.000 0.251 186 N C 0.771 176.348 175.510 0.112 0.000 1.242 186 N CA -0.037 53.120 53.050 0.180 0.000 0.898 186 N CB 0.787 39.362 38.487 0.147 0.000 1.100 186 N HN 0.334 nan 8.380 nan 0.000 0.443 187 I N 1.582 122.184 120.570 0.053 0.000 2.439 187 I HA -0.075 4.093 4.170 -0.002 0.000 0.251 187 I C 0.290 176.430 176.117 0.038 0.000 1.139 187 I CA 0.602 61.921 61.300 0.031 0.000 1.438 187 I CB -0.614 37.394 38.000 0.012 0.000 1.085 187 I HN 0.570 nan 8.210 nan 0.000 0.427 188 D N 0.837 121.261 120.400 0.040 0.000 2.793 188 D HA -0.091 4.548 4.640 -0.002 0.000 0.230 188 D C 1.548 177.880 176.300 0.053 0.000 1.139 188 D CA 0.947 54.967 54.000 0.034 0.000 0.838 188 D CB 0.765 41.575 40.800 0.018 0.000 1.149 188 D HN 0.390 nan 8.370 nan 0.000 0.526 189 G N 3.293 112.115 108.800 0.035 0.000 2.462 189 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.220 189 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.220 189 G C 1.524 176.450 174.900 0.043 0.000 1.121 189 G CA 1.099 46.219 45.100 0.033 0.000 0.758 189 G HN 0.588 nan 8.290 nan 0.000 0.559 190 T N -0.461 114.121 114.554 0.047 0.000 2.699 190 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 190 T C 1.875 176.640 174.700 0.108 0.000 1.036 190 T CA 1.611 63.742 62.100 0.052 0.000 1.147 190 T CB -0.362 68.523 68.868 0.028 0.000 0.862 190 T HN 0.611 nan 8.240 nan 0.000 0.446 191 H N -0.591 118.482 119.070 0.004 0.000 2.256 191 H HA -0.065 4.489 4.556 -0.002 0.000 0.299 191 H C 2.416 177.739 175.328 -0.009 0.000 1.071 191 H CA 1.384 57.440 56.048 0.013 0.000 1.280 191 H CB -0.120 29.653 29.762 0.019 0.000 1.370 191 H HN 0.199 nan 8.280 nan 0.000 0.490 192 I N 0.823 121.424 120.570 0.053 0.000 2.226 192 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 192 I C 2.462 178.516 176.117 -0.106 0.000 1.100 192 I CA 1.500 62.755 61.300 -0.074 0.000 1.374 192 I CB -0.466 37.484 38.000 -0.082 0.000 1.057 192 I HN 0.352 nan 8.210 nan 0.000 0.413 193 A N 0.807 123.596 122.820 -0.051 0.000 1.933 193 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 193 A C 2.314 179.864 177.584 -0.056 0.000 1.175 193 A CA 1.928 53.926 52.037 -0.065 0.000 0.628 193 A CB -0.741 18.250 19.000 -0.015 0.000 0.814 193 A HN 0.625 nan 8.150 nan 0.000 0.444 194 K N -1.330 119.069 120.400 -0.002 0.000 2.418 194 K HA 0.028 4.347 4.320 -0.002 0.000 0.195 194 K C 1.356 177.947 176.600 -0.014 0.000 1.035 194 K CA 1.442 57.741 56.287 0.020 0.000 1.003 194 K CB -0.297 32.247 32.500 0.073 0.000 0.793 194 K HN 0.247 nan 8.250 nan 0.000 0.494 195 T N 1.992 116.498 114.554 -0.080 0.000 2.814 195 T HA 0.089 4.438 4.350 -0.002 0.000 0.254 195 T C 1.807 176.228 174.700 -0.465 0.000 1.037 195 T CA 0.692 62.641 62.100 -0.252 0.000 1.143 195 T CB -0.100 68.641 68.868 -0.211 0.000 0.866 195 T HN 0.088 nan 8.240 nan 0.000 0.431 196 L N 1.135 122.087 121.223 -0.450 0.000 2.131 196 L HA -0.063 4.275 4.340 -0.002 0.000 0.210 196 L C 2.904 179.578 176.870 -0.327 0.000 1.092 196 L CA 1.045 55.480 54.840 -0.674 0.000 0.759 196 L CB -0.640 40.794 42.059 -1.041 0.000 0.903 196 L HN 0.246 nan 8.230 nan 0.000 0.435 197 A N -0.788 121.934 122.820 -0.164 0.000 2.178 197 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 197 A C 1.978 179.561 177.584 -0.001 0.000 1.157 197 A CA 1.155 53.188 52.037 -0.006 0.000 0.689 197 A CB -0.265 18.741 19.000 0.011 0.000 0.787 197 A HN 0.525 nan 8.150 nan 0.000 0.465 198 Q N -1.024 118.710 119.800 -0.109 0.000 2.219 198 Q HA 0.402 4.740 4.340 -0.002 0.000 0.209 198 Q C -0.754 175.180 176.000 -0.110 0.000 0.854 198 Q CA -0.137 55.618 55.803 -0.079 0.000 0.960 198 Q CB 0.406 29.106 28.738 -0.062 0.000 1.116 198 Q HN 0.582 nan 8.270 nan 0.000 0.500 199 L N -0.063 121.110 121.223 -0.083 0.000 2.323 199 L HA 0.471 4.810 4.340 -0.002 0.000 0.265 199 L C -0.313 176.710 176.870 0.256 0.000 1.012 199 L CA -1.158 53.687 54.840 0.008 0.000 0.820 199 L CB 1.312 43.300 42.059 -0.120 0.000 1.334 199 L HN -0.111 nan 8.230 nan 0.000 0.427 200 N N 1.255 120.083 118.700 0.214 0.000 2.444 200 N HA 0.322 5.060 4.740 -0.002 0.000 0.262 200 N C -2.087 173.589 175.510 0.275 0.000 0.974 200 N CA -2.189 50.982 53.050 0.202 0.000 0.933 200 N CB 1.963 40.519 38.487 0.115 0.000 1.137 200 N HN 0.203 nan 8.380 nan 0.000 0.498 201 P HA -0.096 nan 4.420 nan 0.000 0.218 201 P C 0.612 178.104 177.300 0.319 0.000 1.149 201 P CA 1.182 64.457 63.100 0.292 0.000 0.817 201 P CB 0.512 32.087 31.700 -0.207 0.000 0.785 202 E N -0.038 120.281 120.200 0.198 0.000 2.160 202 E HA -0.116 4.233 4.350 -0.002 0.000 0.195 202 E C 1.206 177.995 176.600 0.314 0.000 0.991 202 E CA 1.653 58.132 56.400 0.132 0.000 0.810 202 E CB -0.229 29.421 29.700 -0.083 0.000 0.742 202 E HN 0.346 nan 8.360 nan 0.000 0.466 203 S N -0.729 115.125 115.700 0.256 0.000 2.664 203 S HA 0.270 4.739 4.470 -0.002 0.000 0.245 203 S C 0.012 174.727 174.600 0.191 0.000 1.019 203 S CA -0.684 57.647 58.200 0.219 0.000 0.996 203 S CB 0.953 64.229 63.200 0.127 0.000 0.878 203 S HN -0.147 nan 8.310 nan 0.000 0.493 204 S N 1.980 117.836 115.700 0.260 0.000 2.454 204 S HA 0.652 5.121 4.470 -0.002 0.000 0.306 204 S C -1.007 173.615 174.600 0.037 0.000 1.100 204 S CA -0.624 57.589 58.200 0.022 0.000 1.087 204 S CB 1.528 64.660 63.200 -0.113 0.000 1.019 204 S HN 0.454 nan 8.310 nan 0.000 0.480 205 L N 4.023 125.122 121.223 -0.207 0.000 2.280 205 L HA 0.608 4.947 4.340 -0.002 0.000 0.287 205 L C -1.589 174.992 176.870 -0.482 0.000 1.023 205 L CA -0.353 54.358 54.840 -0.215 0.000 0.819 205 L CB 0.032 42.011 42.059 -0.133 0.000 1.212 205 L HN 0.518 nan 8.230 nan 0.000 0.420 206 F N 5.821 125.537 119.950 -0.391 0.000 2.404 206 F HA 0.487 5.012 4.527 -0.002 0.000 0.345 206 F C 0.294 175.947 175.800 -0.245 0.000 1.110 206 F CA -0.293 57.450 58.000 -0.429 0.000 1.130 206 F CB 0.991 39.485 39.000 -0.843 0.000 1.129 206 F HN 0.244 nan 8.300 nan 0.000 0.500 207 I N 5.342 125.903 120.570 -0.015 0.000 2.354 207 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 207 I C -0.738 175.398 176.117 0.033 0.000 1.007 207 I CA -0.610 60.684 61.300 -0.010 0.000 1.167 207 I CB 1.163 39.098 38.000 -0.109 0.000 1.320 207 I HN 0.331 nan 8.210 nan 0.000 0.458 208 I N 6.058 126.690 120.570 0.103 0.000 2.287 208 I HA 0.302 4.470 4.170 -0.002 0.000 0.290 208 I C 0.691 176.854 176.117 0.077 0.000 1.069 208 I CA -0.241 61.088 61.300 0.049 0.000 1.237 208 I CB 0.829 38.837 38.000 0.013 0.000 1.418 208 I HN 0.514 nan 8.210 nan 0.000 0.481 209 A N 4.916 127.740 122.820 0.007 0.000 2.294 209 A HA 0.579 4.897 4.320 -0.002 0.000 0.316 209 A C 0.240 177.847 177.584 0.038 0.000 1.359 209 A CA -0.256 51.803 52.037 0.037 0.000 0.956 209 A CB 0.492 19.487 19.000 -0.009 0.000 1.155 209 A HN 0.626 nan 8.150 nan 0.000 0.544 210 S N 2.050 117.840 115.700 0.150 0.000 2.653 210 S HA 0.236 4.705 4.470 -0.002 0.000 0.268 210 S C 0.647 175.389 174.600 0.236 0.000 1.153 210 S CA -0.516 57.759 58.200 0.126 0.000 1.036 210 S CB 0.882 64.043 63.200 -0.065 0.000 1.103 210 S HN 0.813 nan 8.310 nan 0.000 0.466 211 K N 2.244 122.788 120.400 0.239 0.000 2.044 211 K HA -0.136 4.182 4.320 -0.002 0.000 0.210 211 K C 1.704 178.263 176.600 -0.069 0.000 1.049 211 K CA 2.586 58.902 56.287 0.048 0.000 0.927 211 K CB -0.335 32.214 32.500 0.083 0.000 0.713 211 K HN 0.741 nan 8.250 nan 0.000 0.443 212 T N -2.977 111.584 114.554 0.011 0.000 3.067 212 T HA 0.013 4.362 4.350 -0.002 0.000 0.257 212 T C 0.946 175.718 174.700 0.120 0.000 1.105 212 T CA 0.359 62.470 62.100 0.019 0.000 1.104 212 T CB -0.299 68.575 68.868 0.010 0.000 0.925 212 T HN 0.360 nan 8.240 nan 0.000 0.498 213 F N 2.168 122.079 119.950 -0.065 0.000 3.048 213 F HA -0.308 4.217 4.527 -0.002 0.000 0.287 213 F C 1.109 176.874 175.800 -0.058 0.000 0.796 213 F CA 1.203 59.159 58.000 -0.073 0.000 1.111 213 F CB -1.599 37.356 39.000 -0.076 0.000 1.320 213 F HN 0.506 nan 8.300 nan 0.000 0.430 214 T N -4.736 109.815 114.554 -0.005 0.000 3.043 214 T HA 0.192 4.541 4.350 -0.002 0.000 0.272 214 T C 0.574 175.241 174.700 -0.056 0.000 0.990 214 T CA 0.514 62.601 62.100 -0.021 0.000 0.897 214 T CB 0.108 68.990 68.868 0.023 0.000 1.111 214 T HN 0.108 nan 8.240 nan 0.000 0.529 215 T N 3.018 117.524 114.554 -0.081 0.000 2.902 215 T HA 0.075 4.424 4.350 -0.002 0.000 0.301 215 T C 1.237 175.889 174.700 -0.080 0.000 1.012 215 T CA -0.029 62.031 62.100 -0.066 0.000 1.151 215 T CB 1.430 70.258 68.868 -0.067 0.000 0.946 215 T HN 0.369 nan 8.240 nan 0.000 0.542 216 Q N 2.122 121.894 119.800 -0.047 0.000 2.084 216 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 216 Q C 1.713 177.682 176.000 -0.051 0.000 0.978 216 Q CA 1.734 57.512 55.803 -0.042 0.000 0.844 216 Q CB 0.076 28.803 28.738 -0.019 0.000 0.898 216 Q HN 0.715 nan 8.270 nan 0.000 0.426 217 E N -0.594 119.578 120.200 -0.046 0.000 2.077 217 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 217 E C 1.955 178.512 176.600 -0.073 0.000 0.989 217 E CA 1.890 58.265 56.400 -0.042 0.000 0.800 217 E CB -0.149 29.537 29.700 -0.024 0.000 0.746 217 E HN 0.284 nan 8.360 nan 0.000 0.452 218 T N 0.799 115.286 114.554 -0.112 0.000 2.857 218 T HA -0.042 4.307 4.350 -0.002 0.000 0.266 218 T C 1.662 176.216 174.700 -0.243 0.000 1.048 218 T CA 0.579 62.577 62.100 -0.170 0.000 1.139 218 T CB -0.027 68.720 68.868 -0.202 0.000 0.874 218 T HN 0.016 nan 8.240 nan 0.000 0.455 219 I N 1.976 122.395 120.570 -0.252 0.000 2.202 219 I HA -0.107 4.061 4.170 -0.002 0.000 0.242 219 I C 2.613 178.660 176.117 -0.118 0.000 1.091 219 I CA 1.478 62.621 61.300 -0.262 0.000 1.368 219 I CB -1.813 36.072 38.000 -0.192 0.000 1.058 219 I HN 0.248 nan 8.210 nan 0.000 0.410 220 T N 1.377 115.889 114.554 -0.070 0.000 2.708 220 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 220 T C 1.777 176.464 174.700 -0.021 0.000 1.037 220 T CA 1.311 63.397 62.100 -0.024 0.000 1.146 220 T CB -0.263 68.595 68.868 -0.017 0.000 0.865 220 T HN 0.257 nan 8.240 nan 0.000 0.435 221 N N 1.456 120.127 118.700 -0.048 0.000 2.104 221 N HA -0.034 4.705 4.740 -0.002 0.000 0.190 221 N C 2.164 177.653 175.510 -0.035 0.000 1.024 221 N CA 1.381 54.403 53.050 -0.046 0.000 0.853 221 N CB -0.576 37.873 38.487 -0.063 0.000 1.008 221 N HN 0.436 nan 8.380 nan 0.000 0.424 222 A N 1.217 123.998 122.820 -0.065 0.000 1.902 222 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 222 A C 2.132 179.839 177.584 0.205 0.000 1.181 222 A CA 1.455 53.485 52.037 -0.012 0.000 0.623 222 A CB -0.517 18.239 19.000 -0.406 0.000 0.818 222 A HN 0.342 nan 8.150 nan 0.000 0.443 223 E N -1.223 119.092 120.200 0.192 0.000 2.106 223 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 223 E C 2.067 178.716 176.600 0.081 0.000 0.984 223 E CA 1.428 57.946 56.400 0.196 0.000 0.806 223 E CB -0.183 29.602 29.700 0.141 0.000 0.750 223 E HN 0.574 nan 8.360 nan 0.000 0.458 224 T N 0.493 115.077 114.554 0.050 0.000 2.777 224 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 224 T C 1.892 176.618 174.700 0.044 0.000 1.040 224 T CA 1.190 63.310 62.100 0.033 0.000 1.141 224 T CB -0.147 68.723 68.868 0.003 0.000 0.868 224 T HN 0.232 nan 8.240 nan 0.000 0.444 225 A N 1.317 124.132 122.820 -0.007 0.000 1.898 225 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 225 A C 2.184 179.829 177.584 0.101 0.000 1.181 225 A CA 1.932 53.903 52.037 -0.109 0.000 0.620 225 A CB -0.470 18.300 19.000 -0.383 0.000 0.819 225 A HN 0.485 nan 8.150 nan 0.000 0.442 226 K N -0.087 120.359 120.400 0.075 0.000 2.057 226 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 226 K C 2.055 178.694 176.600 0.065 0.000 1.050 226 K CA 1.596 57.834 56.287 -0.082 0.000 0.935 226 K CB -0.168 32.096 32.500 -0.392 0.000 0.715 226 K HN 0.622 nan 8.250 nan 0.000 0.439 227 E N -0.467 119.772 120.200 0.067 0.000 2.077 227 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 227 E C 1.778 178.469 176.600 0.151 0.000 0.989 227 E CA 1.343 57.784 56.400 0.069 0.000 0.800 227 E CB -0.277 29.455 29.700 0.052 0.000 0.746 227 E HN 0.554 nan 8.360 nan 0.000 0.452 228 W N 0.250 121.558 121.300 0.013 0.000 2.402 228 W HA -0.188 4.471 4.660 -0.002 0.000 0.286 228 W C 1.814 178.373 176.519 0.067 0.000 1.221 228 W CA 1.405 58.769 57.345 0.031 0.000 1.257 228 W CB -0.339 29.146 29.460 0.041 0.000 1.120 228 W HN 0.181 nan 8.180 nan 0.000 0.551 229 F N 0.704 120.761 119.950 0.178 0.000 2.163 229 F HA -0.086 4.440 4.527 -0.002 0.000 0.297 229 F C 1.899 177.582 175.800 -0.195 0.000 1.094 229 F CA 1.890 59.879 58.000 -0.018 0.000 1.290 229 F CB -0.596 38.579 39.000 0.292 0.000 1.017 229 F HN -0.189 nan 8.300 nan 0.000 0.483 230 L N -0.050 121.090 121.223 -0.137 0.000 2.291 230 L HA -0.154 4.185 4.340 -0.002 0.000 0.214 230 L C 2.435 179.124 176.870 -0.302 0.000 1.120 230 L CA 0.860 55.531 54.840 -0.281 0.000 0.799 230 L CB -0.752 41.241 42.059 -0.111 0.000 0.925 230 L HN 0.245 nan 8.230 nan 0.000 0.446 231 Q N -0.183 119.471 119.800 -0.244 0.000 2.135 231 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 231 Q C 2.331 178.145 176.000 -0.310 0.000 0.981 231 Q CA 1.822 57.489 55.803 -0.227 0.000 0.856 231 Q CB -0.072 28.557 28.738 -0.181 0.000 0.902 231 Q HN 0.596 nan 8.270 nan 0.000 0.425 232 A N -0.092 122.450 122.820 -0.462 0.000 1.911 232 A HA 0.157 4.475 4.320 -0.002 0.000 0.212 232 A C 2.031 179.339 177.584 -0.459 0.000 1.189 232 A CA 1.060 52.833 52.037 -0.439 0.000 0.639 232 A CB -0.247 18.438 19.000 -0.524 0.000 0.839 232 A HN 0.355 nan 8.150 nan 0.000 0.449 233 A N -1.793 120.531 122.820 -0.827 0.000 1.984 233 A HA 0.214 4.533 4.320 -0.002 0.000 0.214 233 A C 1.421 178.662 177.584 -0.573 0.000 1.173 233 A CA 1.353 52.737 52.037 -1.088 0.000 0.673 233 A CB -0.039 17.748 19.000 -2.022 0.000 0.830 233 A HN 0.294 nan 8.150 nan 0.000 0.453 234 K N -1.219 118.922 120.400 -0.432 0.000 3.595 234 K HA -0.229 4.090 4.320 -0.002 0.000 0.284 234 K C -0.394 176.094 176.600 -0.187 0.000 1.150 234 K CA 1.663 57.802 56.287 -0.246 0.000 1.056 234 K CB -1.627 30.767 32.500 -0.178 0.000 1.354 234 K HN 0.677 nan 8.250 nan 0.000 0.448 235 D N 0.787 121.062 120.400 -0.208 0.000 2.414 235 D HA 0.309 4.948 4.640 -0.002 0.000 0.232 235 D C -1.722 174.540 176.300 -0.064 0.000 1.070 235 D CA -2.395 51.540 54.000 -0.110 0.000 0.839 235 D CB 1.631 42.386 40.800 -0.076 0.000 1.079 235 D HN -0.223 nan 8.370 nan 0.000 0.521 236 P HA -0.150 nan 4.420 nan 0.000 0.217 236 P C 1.065 178.381 177.300 0.026 0.000 1.148 236 P CA 0.937 64.024 63.100 -0.023 0.000 0.834 236 P CB 0.294 31.968 31.700 -0.043 0.000 0.783 237 S N -1.078 114.640 115.700 0.030 0.000 2.474 237 S HA -0.023 4.445 4.470 -0.002 0.000 0.235 237 S C 1.891 176.571 174.600 0.132 0.000 0.997 237 S CA 0.883 59.120 58.200 0.061 0.000 0.949 237 S CB -0.725 62.499 63.200 0.040 0.000 0.766 237 S HN 0.167 nan 8.310 nan 0.000 0.517 238 A N 0.835 123.758 122.820 0.171 0.000 2.121 238 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 238 A C 2.117 180.013 177.584 0.520 0.000 1.154 238 A CA 0.781 53.023 52.037 0.343 0.000 0.679 238 A CB -0.574 18.552 19.000 0.210 0.000 0.795 238 A HN 0.354 nan 8.150 nan 0.000 0.458 239 V N -0.185 119.953 119.914 0.373 0.000 2.392 239 V HA -0.283 3.835 4.120 -0.002 0.000 0.249 239 V C 2.952 179.239 176.094 0.321 0.000 1.059 239 V CA 1.819 64.281 62.300 0.269 0.000 1.051 239 V CB -1.052 30.789 31.823 0.031 0.000 0.658 239 V HN 0.610 nan 8.190 nan 0.000 0.455 240 A N -0.599 122.374 122.820 0.254 0.000 2.125 240 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 240 A C 2.168 179.944 177.584 0.320 0.000 1.156 240 A CA 1.446 53.634 52.037 0.250 0.000 0.671 240 A CB -0.316 18.778 19.000 0.157 0.000 0.794 240 A HN 0.590 nan 8.150 nan 0.000 0.459 241 K N -1.610 118.974 120.400 0.306 0.000 2.367 241 K HA 0.111 4.430 4.320 -0.002 0.000 0.194 241 K C 0.535 177.234 176.600 0.164 0.000 1.027 241 K CA 0.425 56.838 56.287 0.210 0.000 1.075 241 K CB 0.170 32.701 32.500 0.053 0.000 0.845 241 K HN 0.586 nan 8.250 nan 0.000 0.529 242 H N -1.494 117.791 119.070 0.357 0.000 3.233 242 H HA 0.205 4.760 4.556 -0.002 0.000 0.263 242 H C -0.672 174.599 175.328 -0.094 0.000 1.168 242 H CA -0.005 56.117 56.048 0.122 0.000 1.159 242 H CB 0.726 30.334 29.762 -0.256 0.000 1.593 242 H HN -0.056 nan 8.280 nan 0.000 0.580 243 F N 1.638 121.736 119.950 0.247 0.000 2.547 243 F HA 0.402 4.928 4.527 -0.002 0.000 0.316 243 F C 0.057 175.990 175.800 0.222 0.000 1.121 243 F CA -1.139 57.010 58.000 0.248 0.000 0.911 243 F CB 2.204 41.342 39.000 0.230 0.000 1.179 243 F HN -0.235 nan 8.300 nan 0.000 0.443 244 V N -0.011 120.082 119.914 0.299 0.000 3.130 244 V HA 1.022 5.141 4.120 -0.002 0.000 0.310 244 V C -1.162 175.064 176.094 0.220 0.000 1.158 244 V CA -1.178 61.248 62.300 0.210 0.000 1.029 244 V CB 1.483 33.353 31.823 0.078 0.000 1.057 244 V HN 0.965 nan 8.190 nan 0.000 0.436 245 A N 2.418 125.357 122.820 0.198 0.000 2.401 245 A HA 0.926 5.245 4.320 -0.002 0.000 0.310 245 A C -0.946 176.759 177.584 0.202 0.000 1.075 245 A CA -0.819 51.341 52.037 0.205 0.000 0.746 245 A CB 1.577 20.611 19.000 0.057 0.000 1.277 245 A HN 1.136 nan 8.150 nan 0.000 0.425 246 L N 1.727 123.073 121.223 0.206 0.000 2.316 246 L HA 0.746 5.085 4.340 -0.002 0.000 0.280 246 L C 0.060 177.118 176.870 0.314 0.000 1.006 246 L CA -0.284 54.681 54.840 0.207 0.000 0.836 246 L CB 1.086 43.194 42.059 0.081 0.000 1.221 246 L HN 0.669 nan 8.230 nan 0.000 0.418 247 S N 0.242 116.073 115.700 0.219 0.000 2.661 247 S HA 0.481 4.950 4.470 -0.002 0.000 0.268 247 S C 0.369 174.742 174.600 -0.379 0.000 1.162 247 S CA 0.247 58.458 58.200 0.018 0.000 0.817 247 S CB 1.917 65.081 63.200 -0.059 0.000 1.141 247 S HN 0.716 nan 8.310 nan 0.000 0.477 248 T N -0.693 113.544 114.554 -0.528 0.000 3.044 248 T HA 0.343 4.691 4.350 -0.002 0.000 0.260 248 T C 0.106 174.617 174.700 -0.315 0.000 1.019 248 T CA -0.078 61.691 62.100 -0.552 0.000 0.921 248 T CB -0.235 68.248 68.868 -0.642 0.000 1.053 248 T HN 0.299 nan 8.240 nan 0.000 0.533 249 N N 1.754 120.306 118.700 -0.247 0.000 2.936 249 N HA 0.264 5.003 4.740 -0.002 0.000 0.243 249 N C 0.806 176.182 175.510 -0.224 0.000 1.149 249 N CA -0.049 52.894 53.050 -0.180 0.000 0.914 249 N CB 1.050 39.485 38.487 -0.087 0.000 1.179 249 N HN 0.176 nan 8.380 nan 0.000 0.502 250 T N -0.056 114.385 114.554 -0.189 0.000 2.699 250 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 250 T C 1.585 176.199 174.700 -0.144 0.000 1.036 250 T CA 1.884 63.880 62.100 -0.174 0.000 1.147 250 T CB 0.000 68.796 68.868 -0.121 0.000 0.862 250 T HN 0.413 nan 8.240 nan 0.000 0.446 251 T N 2.159 116.654 114.554 -0.098 0.000 2.668 251 T HA -0.059 4.290 4.350 -0.002 0.000 0.262 251 T C 2.080 176.752 174.700 -0.046 0.000 1.045 251 T CA 0.788 62.854 62.100 -0.057 0.000 1.152 251 T CB -0.138 68.713 68.868 -0.028 0.000 0.864 251 T HN 0.231 nan 8.240 nan 0.000 0.419 252 K N 1.016 121.395 120.400 -0.035 0.000 2.103 252 K HA -0.010 4.308 4.320 -0.002 0.000 0.207 252 K C 2.339 178.933 176.600 -0.011 0.000 1.048 252 K CA 0.684 57.009 56.287 0.062 0.000 0.930 252 K CB -0.954 31.657 32.500 0.185 0.000 0.716 252 K HN 0.247 nan 8.250 nan 0.000 0.444 253 V N 1.663 121.337 119.914 -0.399 0.000 2.358 253 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 253 V C 2.262 178.281 176.094 -0.126 0.000 1.047 253 V CA 1.630 63.571 62.300 -0.598 0.000 1.035 253 V CB -0.335 31.051 31.823 -0.728 0.000 0.658 253 V HN 0.329 nan 8.190 nan 0.000 0.452 254 K N -0.149 120.194 120.400 -0.095 0.000 2.097 254 K HA -0.196 4.122 4.320 -0.002 0.000 0.206 254 K C 2.026 178.636 176.600 0.017 0.000 1.049 254 K CA 1.654 57.922 56.287 -0.032 0.000 0.933 254 K CB -0.159 32.317 32.500 -0.040 0.000 0.717 254 K HN 0.560 nan 8.250 nan 0.000 0.442 255 E N -0.239 119.991 120.200 0.049 0.000 2.358 255 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 255 E C 1.481 178.153 176.600 0.120 0.000 1.010 255 E CA 0.334 56.776 56.400 0.070 0.000 0.856 255 E CB 0.002 29.746 29.700 0.074 0.000 0.795 255 E HN 0.270 nan 8.360 nan 0.000 0.504 256 F N 0.167 120.157 119.950 0.066 0.000 2.456 256 F HA 0.082 4.607 4.527 -0.002 0.000 0.298 256 F C 1.352 177.163 175.800 0.018 0.000 1.104 256 F CA 1.290 59.347 58.000 0.095 0.000 1.435 256 F CB 0.517 39.692 39.000 0.292 0.000 1.078 256 F HN 0.044 nan 8.300 nan 0.000 0.546 257 G N 1.180 109.938 108.800 -0.069 0.000 2.175 257 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.182 257 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.182 257 G C 0.045 174.919 174.900 -0.042 0.000 1.003 257 G CA -0.078 44.923 45.100 -0.165 0.000 0.666 257 G HN 0.295 nan 8.290 nan 0.000 0.506 258 I N 1.769 122.405 120.570 0.109 0.000 2.365 258 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 258 I C 0.366 176.517 176.117 0.057 0.000 1.004 258 I CA -0.750 60.634 61.300 0.140 0.000 1.311 258 I CB 1.090 39.243 38.000 0.255 0.000 1.401 258 I HN 0.066 nan 8.210 nan 0.000 0.491 259 D N 9.469 129.910 120.400 0.067 0.000 2.533 259 D HA -0.036 4.603 4.640 -0.002 0.000 0.236 259 D C -1.408 174.888 176.300 -0.008 0.000 1.137 259 D CA -1.202 52.821 54.000 0.038 0.000 0.867 259 D CB 1.308 42.155 40.800 0.078 0.000 1.170 259 D HN 0.298 nan 8.370 nan 0.000 0.474 260 P HA -0.143 nan 4.420 nan 0.000 0.222 260 P C 0.912 178.151 177.300 -0.102 0.000 1.147 260 P CA 1.028 64.085 63.100 -0.073 0.000 0.790 260 P CB 0.349 32.015 31.700 -0.056 0.000 0.780 261 Q N -0.709 119.048 119.800 -0.072 0.000 2.378 261 Q HA 0.002 4.341 4.340 -0.002 0.000 0.205 261 Q C 0.831 176.723 176.000 -0.179 0.000 0.954 261 Q CA 0.572 56.319 55.803 -0.094 0.000 0.901 261 Q CB -0.279 28.451 28.738 -0.013 0.000 0.981 261 Q HN 0.223 nan 8.270 nan 0.000 0.483 262 N N 0.127 118.746 118.700 -0.134 0.000 2.327 262 N HA 0.127 4.866 4.740 -0.002 0.000 0.231 262 N C -0.796 174.573 175.510 -0.236 0.000 1.130 262 N CA 0.176 53.132 53.050 -0.157 0.000 0.845 262 N CB 0.438 38.966 38.487 0.068 0.000 1.073 262 N HN 0.236 nan 8.380 nan 0.000 0.496 263 M N 0.618 119.989 119.600 -0.382 0.000 2.181 263 M HA 0.406 4.885 4.480 -0.002 0.000 0.323 263 M C -1.523 174.502 176.300 -0.457 0.000 1.004 263 M CA -0.635 54.496 55.300 -0.281 0.000 0.941 263 M CB 0.774 33.245 32.600 -0.216 0.000 1.579 263 M HN -0.193 nan 8.290 nan 0.000 0.427 264 F N 3.377 123.242 119.950 -0.141 0.000 2.385 264 F HA 0.426 4.952 4.527 -0.002 0.000 0.360 264 F C 0.220 175.960 175.800 -0.101 0.000 1.122 264 F CA -0.557 57.370 58.000 -0.121 0.000 1.090 264 F CB 0.951 39.867 39.000 -0.140 0.000 1.150 264 F HN 0.533 nan 8.300 nan 0.000 0.472 265 E N 3.778 123.952 120.200 -0.043 0.000 2.319 265 E HA 0.562 4.911 4.350 -0.002 0.000 0.268 265 E C -0.725 175.565 176.600 -0.517 0.000 1.050 265 E CA -0.527 55.715 56.400 -0.264 0.000 0.878 265 E CB 1.586 31.070 29.700 -0.359 0.000 1.066 265 E HN 0.569 nan 8.360 nan 0.000 0.406 266 F N -1.587 117.729 119.950 -1.056 0.000 2.980 266 F HA 0.691 5.217 4.527 -0.002 0.000 0.335 266 F C -1.163 173.611 175.800 -1.710 0.000 1.210 266 F CA -1.135 55.935 58.000 -1.550 0.000 0.986 266 F CB 1.329 39.970 39.000 -0.599 0.000 1.469 266 F HN 0.301 nan 8.300 nan 0.000 0.519 267 W N 1.253 122.249 121.300 -0.507 0.000 2.962 267 W HA 0.199 4.858 4.660 -0.002 0.000 0.341 267 W C 0.093 176.185 176.519 -0.712 0.000 1.155 267 W CA -0.358 56.475 57.345 -0.852 0.000 1.165 267 W CB 1.452 29.866 29.460 -1.743 0.000 1.435 267 W HN 0.738 nan 8.180 nan 0.000 0.546 268 D N -0.477 119.730 120.400 -0.321 0.000 2.265 268 D HA -0.216 4.423 4.640 -0.002 0.000 0.208 268 D C 1.421 177.739 176.300 0.030 0.000 0.977 268 D CA 1.292 55.217 54.000 -0.125 0.000 0.871 268 D CB -0.466 40.320 40.800 -0.023 0.000 0.925 268 D HN 0.537 nan 8.370 nan 0.000 0.485 269 W N 0.353 121.770 121.300 0.195 0.000 3.256 269 W HA 0.371 5.030 4.660 -0.002 0.000 0.269 269 W C -0.527 176.110 176.519 0.198 0.000 1.310 269 W CA -0.664 56.763 57.345 0.137 0.000 1.673 269 W CB -0.339 29.157 29.460 0.060 0.000 1.115 269 W HN -0.253 nan 8.180 nan 0.000 0.686 270 V N 2.788 122.902 119.914 0.334 0.000 2.320 270 V HA 0.418 4.536 4.120 -0.002 0.000 0.265 270 V C 1.012 177.349 176.094 0.404 0.000 1.048 270 V CA -0.554 62.019 62.300 0.454 0.000 0.865 270 V CB 0.251 32.370 31.823 0.494 0.000 1.043 270 V HN 0.133 nan 8.190 nan 0.000 0.474 271 G N 3.375 112.434 108.800 0.430 0.000 2.441 271 G HA2 0.381 4.340 3.960 -0.002 0.000 0.243 271 G HA3 0.381 4.340 3.960 -0.002 0.000 0.243 271 G C 1.116 176.212 174.900 0.326 0.000 1.281 271 G CA 0.209 45.547 45.100 0.396 0.000 0.854 271 G HN 0.859 nan 8.290 nan 0.000 0.560 272 G N 1.988 110.911 108.800 0.205 0.000 2.491 272 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 272 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 272 G C 1.711 176.607 174.900 -0.006 0.000 1.180 272 G CA 0.942 46.105 45.100 0.105 0.000 0.774 272 G HN 0.797 nan 8.290 nan 0.000 0.562 273 R N -0.746 119.688 120.500 -0.110 0.000 2.357 273 R HA 0.069 4.408 4.340 -0.002 0.000 0.202 273 R C 0.641 176.627 176.300 -0.524 0.000 1.047 273 R CA 0.811 56.679 56.100 -0.387 0.000 1.034 273 R CB -0.380 29.602 30.300 -0.529 0.000 0.875 273 R HN 0.491 nan 8.270 nan 0.000 0.473 274 Y N 0.572 120.876 120.300 0.008 0.000 2.706 274 Y HA 0.192 4.741 4.550 -0.002 0.000 0.255 274 Y C 1.341 177.383 175.900 0.236 0.000 1.163 274 Y CA -0.281 57.864 58.100 0.076 0.000 1.174 274 Y CB 1.222 39.593 38.460 -0.147 0.000 1.200 274 Y HN 0.205 nan 8.280 nan 0.000 0.544 275 S N -0.728 115.075 115.700 0.171 0.000 2.540 275 S HA -0.014 4.455 4.470 -0.002 0.000 0.218 275 S C 1.580 176.125 174.600 -0.092 0.000 0.977 275 S CA -0.041 58.204 58.200 0.075 0.000 0.918 275 S CB -0.575 62.575 63.200 -0.084 0.000 0.806 275 S HN 0.461 nan 8.310 nan 0.000 0.496 276 L N -1.546 119.518 121.223 -0.265 0.000 2.265 276 L HA 0.303 4.641 4.340 -0.002 0.000 0.215 276 L C 1.791 178.509 176.870 -0.252 0.000 1.117 276 L CA 0.913 55.524 54.840 -0.382 0.000 0.782 276 L CB -1.472 40.232 42.059 -0.592 0.000 0.914 276 L HN 0.354 nan 8.230 nan 0.000 0.441 277 W N 0.876 122.247 121.300 0.119 0.000 2.699 277 W HA 0.188 4.847 4.660 -0.002 0.000 0.249 277 W C 1.774 178.442 176.519 0.249 0.000 1.280 277 W CA 0.372 57.802 57.345 0.143 0.000 1.345 277 W CB -0.714 28.808 29.460 0.102 0.000 1.128 277 W HN 0.382 nan 8.180 nan 0.000 0.642 278 S N 0.088 115.975 115.700 0.312 0.000 2.623 278 S HA 0.682 5.151 4.470 -0.002 0.000 0.287 278 S C 1.612 176.251 174.600 0.065 0.000 1.123 278 S CA -0.132 58.201 58.200 0.221 0.000 1.016 278 S CB 0.688 63.927 63.200 0.064 0.000 1.233 278 S HN 0.019 nan 8.310 nan 0.000 0.512 279 A N 0.337 123.138 122.820 -0.032 0.000 2.042 279 A HA -0.073 4.246 4.320 -0.002 0.000 0.222 279 A C 2.037 179.472 177.584 -0.248 0.000 1.167 279 A CA 1.526 53.507 52.037 -0.094 0.000 0.649 279 A CB -1.186 17.811 19.000 -0.004 0.000 0.809 279 A HN 0.722 nan 8.150 nan 0.000 0.457 280 I N -0.206 120.130 120.570 -0.391 0.000 2.454 280 I HA -0.187 3.982 4.170 -0.002 0.000 0.254 280 I C 2.372 178.342 176.117 -0.246 0.000 1.156 280 I CA 1.447 62.534 61.300 -0.354 0.000 1.433 280 I CB -1.661 36.069 38.000 -0.448 0.000 1.082 280 I HN 0.378 nan 8.210 nan 0.000 0.432 281 G N 0.258 108.927 108.800 -0.220 0.000 2.848 281 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.208 281 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.208 281 G C 1.589 176.199 174.900 -0.483 0.000 1.152 281 G CA -0.141 44.800 45.100 -0.265 0.000 0.789 281 G HN 0.248 nan 8.290 nan 0.000 0.531 282 L N 2.373 123.341 121.223 -0.426 0.000 2.010 282 L HA -0.244 4.095 4.340 -0.002 0.000 0.219 282 L C 3.073 179.743 176.870 -0.333 0.000 1.077 282 L CA 2.805 57.376 54.840 -0.447 0.000 0.773 282 L CB -0.850 40.907 42.059 -0.505 0.000 0.892 282 L HN 0.346 nan 8.230 nan 0.000 0.436 283 S N -1.324 114.237 115.700 -0.233 0.000 2.419 283 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 283 S C 2.062 176.611 174.600 -0.085 0.000 1.016 283 S CA 1.441 59.555 58.200 -0.143 0.000 0.974 283 S CB -0.989 62.145 63.200 -0.110 0.000 0.786 283 S HN 0.546 nan 8.310 nan 0.000 0.492 284 I N 2.213 122.704 120.570 -0.132 0.000 2.179 284 I HA -0.125 4.044 4.170 -0.002 0.000 0.242 284 I C 3.083 179.156 176.117 -0.074 0.000 1.088 284 I CA 1.220 62.480 61.300 -0.066 0.000 1.357 284 I CB -0.669 37.297 38.000 -0.056 0.000 1.051 284 I HN 0.429 nan 8.210 nan 0.000 0.409 285 A N 0.657 123.304 122.820 -0.288 0.000 1.969 285 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 285 A C 2.284 179.847 177.584 -0.035 0.000 1.169 285 A CA 1.264 53.201 52.037 -0.167 0.000 0.635 285 A CB -0.721 18.116 19.000 -0.272 0.000 0.810 285 A HN 0.375 nan 8.150 nan 0.000 0.445 286 L N -1.805 119.380 121.223 -0.064 0.000 2.093 286 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 286 L C 2.650 179.538 176.870 0.030 0.000 1.085 286 L CA 1.530 56.346 54.840 -0.039 0.000 0.755 286 L CB -0.512 41.502 42.059 -0.075 0.000 0.904 286 L HN 0.586 nan 8.230 nan 0.000 0.435 287 H N -0.562 118.476 119.070 -0.053 0.000 2.307 287 H HA -0.090 4.465 4.556 -0.002 0.000 0.303 287 H C 1.933 177.261 175.328 -0.000 0.000 1.073 287 H CA 2.047 58.079 56.048 -0.026 0.000 1.338 287 H CB 0.501 30.255 29.762 -0.014 0.000 1.389 287 H HN 0.264 nan 8.280 nan 0.000 0.503 288 V N -1.955 117.972 119.914 0.022 0.000 3.621 288 V HA 0.443 4.561 4.120 -0.002 0.000 0.285 288 V C 0.705 176.818 176.094 0.032 0.000 1.346 288 V CA 0.580 62.878 62.300 -0.003 0.000 1.104 288 V CB 0.103 31.955 31.823 0.048 0.000 0.913 288 V HN 0.668 nan 8.190 nan 0.000 0.432 289 G N -0.110 108.717 108.800 0.046 0.000 2.619 289 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.686 289 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.686 289 G C -0.465 174.528 174.900 0.155 0.000 1.256 289 G CA -0.039 45.113 45.100 0.087 0.000 0.826 289 G HN 0.417 nan 8.290 nan 0.000 0.619 290 F N 0.456 120.448 119.950 0.069 0.000 2.293 290 F HA 0.136 4.662 4.527 -0.002 0.000 0.297 290 F C 2.203 178.104 175.800 0.169 0.000 1.089 290 F CA 1.979 60.063 58.000 0.140 0.000 1.377 290 F CB 0.124 39.191 39.000 0.112 0.000 1.051 290 F HN 0.475 nan 8.300 nan 0.000 0.511 291 D N 0.227 120.732 120.400 0.175 0.000 2.097 291 D HA -0.204 4.434 4.640 -0.002 0.000 0.195 291 D C 1.811 178.097 176.300 -0.024 0.000 0.989 291 D CA 1.672 55.717 54.000 0.075 0.000 0.827 291 D CB -0.606 40.252 40.800 0.096 0.000 0.966 291 D HN 0.382 nan 8.370 nan 0.000 0.456 292 N N -0.844 117.854 118.700 -0.005 0.000 2.223 292 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 292 N C 1.466 176.931 175.510 -0.075 0.000 1.016 292 N CA 0.227 53.244 53.050 -0.056 0.000 0.863 292 N CB -0.085 38.373 38.487 -0.047 0.000 0.983 292 N HN 0.042 nan 8.380 nan 0.000 0.429 293 F N 2.175 121.981 119.950 -0.240 0.000 2.146 293 F HA -0.040 4.485 4.527 -0.002 0.000 0.298 293 F C 2.008 177.615 175.800 -0.321 0.000 1.096 293 F CA 1.274 59.094 58.000 -0.301 0.000 1.275 293 F CB -0.121 38.624 39.000 -0.425 0.000 1.008 293 F HN 0.013 nan 8.300 nan 0.000 0.480 294 E N -0.544 119.381 120.200 -0.458 0.000 2.150 294 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 294 E C 2.125 178.588 176.600 -0.230 0.000 0.985 294 E CA 0.866 57.032 56.400 -0.390 0.000 0.814 294 E CB -0.150 29.413 29.700 -0.228 0.000 0.752 294 E HN 0.436 nan 8.360 nan 0.000 0.466 295 Q N 0.437 120.142 119.800 -0.159 0.000 2.124 295 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 295 Q C 2.312 178.253 176.000 -0.098 0.000 0.977 295 Q CA 0.761 56.527 55.803 -0.061 0.000 0.850 295 Q CB -0.279 28.429 28.738 -0.050 0.000 0.901 295 Q HN 0.265 nan 8.270 nan 0.000 0.429 296 L N 0.336 121.446 121.223 -0.189 0.000 1.994 296 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 296 L C 2.191 179.008 176.870 -0.089 0.000 1.071 296 L CA 1.335 56.081 54.840 -0.156 0.000 0.745 296 L CB -0.510 41.435 42.059 -0.191 0.000 0.892 296 L HN 0.139 nan 8.230 nan 0.000 0.431 297 L N -1.169 119.928 121.223 -0.211 0.000 2.042 297 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 297 L C 2.735 179.538 176.870 -0.112 0.000 1.076 297 L CA 1.626 56.395 54.840 -0.117 0.000 0.749 297 L CB -0.900 41.021 42.059 -0.230 0.000 0.893 297 L HN 0.393 nan 8.230 nan 0.000 0.432 298 S N 0.009 115.642 115.700 -0.111 0.000 2.402 298 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 298 S C 1.971 176.451 174.600 -0.200 0.000 1.021 298 S CA 1.226 59.423 58.200 -0.006 0.000 0.974 298 S CB -0.323 62.946 63.200 0.115 0.000 0.800 298 S HN 0.518 nan 8.310 nan 0.000 0.484 299 G N 0.368 108.747 108.800 -0.702 0.000 2.448 299 G HA2 0.089 4.047 3.960 -0.002 0.000 0.218 299 G HA3 0.089 4.047 3.960 -0.002 0.000 0.218 299 G C 1.591 176.248 174.900 -0.405 0.000 1.135 299 G CA 0.746 45.067 45.100 -1.298 0.000 0.784 299 G HN 0.649 nan 8.290 nan 0.000 0.543 300 A N 0.350 123.030 122.820 -0.233 0.000 1.930 300 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 300 A C 2.078 179.622 177.584 -0.066 0.000 1.175 300 A CA 1.921 53.818 52.037 -0.234 0.000 0.627 300 A CB -0.685 17.878 19.000 -0.729 0.000 0.815 300 A HN 0.444 nan 8.150 nan 0.000 0.443 301 H N -1.987 117.016 119.070 -0.111 0.000 2.352 301 H HA -0.206 4.349 4.556 -0.002 0.000 0.299 301 H C 1.732 177.106 175.328 0.078 0.000 1.097 301 H CA 2.074 58.119 56.048 -0.005 0.000 1.311 301 H CB -0.474 29.297 29.762 0.016 0.000 1.377 301 H HN 0.677 nan 8.280 nan 0.000 0.504 302 W N 0.190 121.454 121.300 -0.061 0.000 2.335 302 W HA -0.273 4.385 4.660 -0.002 0.000 0.311 302 W C 2.425 178.939 176.519 -0.008 0.000 1.213 302 W CA 2.126 59.457 57.345 -0.023 0.000 1.274 302 W CB -0.371 29.160 29.460 0.119 0.000 1.148 302 W HN 0.293 nan 8.180 nan 0.000 0.498 303 M N 0.782 120.566 119.600 0.307 0.000 2.229 303 M HA -0.146 4.333 4.480 -0.002 0.000 0.264 303 M C 1.348 177.744 176.300 0.160 0.000 1.063 303 M CA 1.951 57.402 55.300 0.253 0.000 1.114 303 M CB -0.818 31.948 32.600 0.278 0.000 1.387 303 M HN -0.151 nan 8.290 nan 0.000 0.420 304 D N -0.308 120.174 120.400 0.136 0.000 2.149 304 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 304 D C 1.945 178.227 176.300 -0.030 0.000 0.990 304 D CA 1.070 55.213 54.000 0.239 0.000 0.839 304 D CB -0.105 40.851 40.800 0.261 0.000 0.948 304 D HN 0.412 nan 8.370 nan 0.000 0.460 305 Q N -0.475 119.153 119.800 -0.287 0.000 2.096 305 Q HA -0.087 4.252 4.340 -0.002 0.000 0.197 305 Q C 2.078 177.842 176.000 -0.394 0.000 0.964 305 Q CA 0.734 56.284 55.803 -0.422 0.000 0.838 305 Q CB -0.769 27.651 28.738 -0.529 0.000 0.906 305 Q HN 0.589 nan 8.270 nan 0.000 0.444 306 H N -0.143 118.599 119.070 -0.547 0.000 2.319 306 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 306 H C 1.790 177.015 175.328 -0.171 0.000 1.092 306 H CA 1.530 57.320 56.048 -0.429 0.000 1.302 306 H CB -0.113 29.372 29.762 -0.463 0.000 1.373 306 H HN 0.181 nan 8.280 nan 0.000 0.497 307 F N 1.983 121.809 119.950 -0.207 0.000 2.161 307 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 307 F C 2.732 178.312 175.800 -0.367 0.000 1.089 307 F CA 1.405 59.260 58.000 -0.242 0.000 1.282 307 F CB -0.567 38.289 39.000 -0.239 0.000 1.010 307 F HN 0.018 nan 8.300 nan 0.000 0.485 308 R N -0.723 119.445 120.500 -0.552 0.000 2.119 308 R HA -0.063 4.276 4.340 -0.002 0.000 0.222 308 R C 1.788 177.765 176.300 -0.539 0.000 1.088 308 R CA 1.729 57.376 56.100 -0.755 0.000 0.984 308 R CB -0.225 29.544 30.300 -0.885 0.000 0.884 308 R HN 0.485 nan 8.270 nan 0.000 0.447 309 T N -4.012 110.281 114.554 -0.435 0.000 2.975 309 T HA 0.141 4.489 4.350 -0.002 0.000 0.257 309 T C 0.569 175.085 174.700 -0.307 0.000 1.003 309 T CA -0.274 61.621 62.100 -0.342 0.000 0.932 309 T CB 0.556 69.249 68.868 -0.292 0.000 1.087 309 T HN -0.153 nan 8.240 nan 0.000 0.512 310 T N 4.965 119.293 114.554 -0.377 0.000 2.832 310 T HA 0.428 4.777 4.350 -0.002 0.000 0.296 310 T C -2.622 171.927 174.700 -0.252 0.000 0.968 310 T CA -0.950 60.943 62.100 -0.345 0.000 1.107 310 T CB 0.993 69.507 68.868 -0.590 0.000 0.916 310 T HN 0.150 nan 8.240 nan 0.000 0.517 311 P HA 0.096 nan 4.420 nan 0.000 0.265 311 P C 1.069 178.295 177.300 -0.123 0.000 1.187 311 P CA -0.101 62.915 63.100 -0.139 0.000 0.766 311 P CB 0.454 32.090 31.700 -0.108 0.000 0.820 312 L N 2.115 123.275 121.223 -0.105 0.000 2.051 312 L HA -0.248 4.091 4.340 -0.002 0.000 0.214 312 L C 2.299 179.127 176.870 -0.071 0.000 1.076 312 L CA 1.779 56.572 54.840 -0.078 0.000 0.758 312 L CB -0.967 41.050 42.059 -0.070 0.000 0.890 312 L HN 0.524 nan 8.230 nan 0.000 0.433 313 E N 0.176 120.334 120.200 -0.071 0.000 2.333 313 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 313 E C 1.114 177.691 176.600 -0.038 0.000 1.007 313 E CA 1.063 57.428 56.400 -0.060 0.000 0.845 313 E CB -0.138 29.525 29.700 -0.061 0.000 0.766 313 E HN 0.455 nan 8.360 nan 0.000 0.507 314 K N 0.591 120.969 120.400 -0.037 0.000 2.447 314 K HA 0.157 4.476 4.320 -0.002 0.000 0.205 314 K C -0.292 176.328 176.600 0.034 0.000 1.059 314 K CA -0.228 56.065 56.287 0.010 0.000 1.065 314 K CB 0.260 32.763 32.500 0.006 0.000 0.885 314 K HN 0.073 nan 8.250 nan 0.000 0.545 315 N N 0.771 119.459 118.700 -0.020 0.000 2.408 315 N HA 0.152 4.891 4.740 -0.002 0.000 0.257 315 N C 1.006 176.583 175.510 0.112 0.000 1.064 315 N CA -0.086 52.953 53.050 -0.017 0.000 0.952 315 N CB 1.133 39.583 38.487 -0.062 0.000 1.093 315 N HN 0.033 nan 8.380 nan 0.000 0.490 316 A N 5.833 128.859 122.820 0.343 0.000 1.851 316 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 316 A C -0.516 177.092 177.584 0.040 0.000 1.195 316 A CA 1.257 53.402 52.037 0.180 0.000 0.622 316 A CB -1.315 17.793 19.000 0.180 0.000 0.831 316 A HN 0.670 nan 8.150 nan 0.000 0.444 317 P HA -0.058 nan 4.420 nan 0.000 0.218 317 P C 1.580 178.839 177.300 -0.067 0.000 1.149 317 P CA 1.179 64.232 63.100 -0.078 0.000 0.817 317 P CB -0.235 31.361 31.700 -0.174 0.000 0.785 318 V N 0.006 119.923 119.914 0.005 0.000 2.358 318 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 318 V C 2.605 178.658 176.094 -0.068 0.000 1.047 318 V CA 1.501 63.805 62.300 0.006 0.000 1.035 318 V CB -1.191 30.667 31.823 0.058 0.000 0.658 318 V HN 0.045 nan 8.190 nan 0.000 0.452 319 L N -0.796 120.365 121.223 -0.105 0.000 2.072 319 L HA -0.121 4.218 4.340 -0.002 0.000 0.205 319 L C 2.430 179.199 176.870 -0.169 0.000 1.079 319 L CA 1.395 56.111 54.840 -0.206 0.000 0.752 319 L CB -0.564 41.257 42.059 -0.397 0.000 0.906 319 L HN 0.305 nan 8.230 nan 0.000 0.436 320 L N -0.096 121.056 121.223 -0.118 0.000 2.083 320 L HA -0.201 4.137 4.340 -0.002 0.000 0.209 320 L C 2.896 179.744 176.870 -0.036 0.000 1.083 320 L CA 1.152 55.962 54.840 -0.051 0.000 0.752 320 L CB -0.700 41.310 42.059 -0.082 0.000 0.899 320 L HN 0.237 nan 8.230 nan 0.000 0.433 321 A N 0.175 122.949 122.820 -0.077 0.000 1.877 321 A HA -0.160 4.158 4.320 -0.002 0.000 0.216 321 A C 2.246 179.776 177.584 -0.090 0.000 1.186 321 A CA 1.437 53.416 52.037 -0.097 0.000 0.620 321 A CB -0.699 18.228 19.000 -0.121 0.000 0.822 321 A HN 0.342 nan 8.150 nan 0.000 0.443 322 L N -0.772 120.397 121.223 -0.089 0.000 2.046 322 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 322 L C 2.572 179.431 176.870 -0.018 0.000 1.077 322 L CA 1.006 55.800 54.840 -0.077 0.000 0.747 322 L CB -0.579 41.416 42.059 -0.106 0.000 0.896 322 L HN 0.357 nan 8.230 nan 0.000 0.432 323 L N -0.361 120.850 121.223 -0.019 0.000 2.079 323 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 323 L C 2.652 179.608 176.870 0.144 0.000 1.081 323 L CA 1.484 56.340 54.840 0.027 0.000 0.752 323 L CB -1.071 41.049 42.059 0.102 0.000 0.896 323 L HN 0.313 nan 8.230 nan 0.000 0.433 324 G N 0.098 109.007 108.800 0.183 0.000 2.421 324 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.216 324 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.216 324 G C 1.504 176.567 174.900 0.270 0.000 1.171 324 G CA 0.503 45.759 45.100 0.260 0.000 0.775 324 G HN 0.157 nan 8.290 nan 0.000 0.543 325 I N 0.066 120.726 120.570 0.150 0.000 2.208 325 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 325 I C 2.393 178.693 176.117 0.304 0.000 1.097 325 I CA 0.790 62.204 61.300 0.190 0.000 1.363 325 I CB -1.209 36.803 38.000 0.020 0.000 1.051 325 I HN 0.499 nan 8.210 nan 0.000 0.413 326 W N 1.192 122.499 121.300 0.011 0.000 2.335 326 W HA -0.312 4.347 4.660 -0.002 0.000 0.311 326 W C 2.489 179.074 176.519 0.110 0.000 1.213 326 W CA 1.333 58.661 57.345 -0.029 0.000 1.274 326 W CB -0.429 28.891 29.460 -0.234 0.000 1.148 326 W HN 0.085 nan 8.180 nan 0.000 0.498 327 Y N 0.280 120.742 120.300 0.271 0.000 2.373 327 Y HA -0.100 4.449 4.550 -0.002 0.000 0.293 327 Y C 2.402 178.400 175.900 0.163 0.000 1.129 327 Y CA 1.201 59.383 58.100 0.136 0.000 1.226 327 Y CB -0.933 37.603 38.460 0.126 0.000 1.000 327 Y HN -0.055 nan 8.280 nan 0.000 0.549 328 I N -0.491 120.298 120.570 0.364 0.000 2.385 328 I HA -0.206 3.963 4.170 -0.002 0.000 0.244 328 I C 1.256 177.517 176.117 0.240 0.000 1.089 328 I CA 1.146 62.631 61.300 0.309 0.000 1.410 328 I CB -0.160 38.082 38.000 0.403 0.000 1.117 328 I HN 0.103 nan 8.210 nan 0.000 0.429 329 N N -0.801 118.068 118.700 0.282 0.000 2.424 329 N HA -0.026 4.713 4.740 -0.002 0.000 0.178 329 N C 1.434 177.005 175.510 0.101 0.000 1.060 329 N CA 0.574 53.785 53.050 0.268 0.000 0.901 329 N CB 0.194 38.933 38.487 0.421 0.000 0.979 329 N HN 0.313 nan 8.380 nan 0.000 0.451 330 C N -1.096 118.121 119.300 -0.137 0.000 2.393 330 C HA 0.256 4.715 4.460 -0.002 0.000 0.332 330 C C 1.870 176.251 174.990 -1.015 0.000 1.423 330 C CA -0.269 58.304 59.018 -0.742 0.000 2.097 330 C CB -0.973 26.101 27.740 -1.111 0.000 2.274 330 C HN 0.330 nan 8.230 nan 0.000 0.570 331 F N 1.520 121.078 119.950 -0.654 0.000 2.502 331 F HA 0.200 4.725 4.527 -0.002 0.000 0.298 331 F C 2.114 177.881 175.800 -0.055 0.000 1.111 331 F CA 1.421 59.264 58.000 -0.262 0.000 1.445 331 F CB -0.479 38.478 39.000 -0.071 0.000 1.081 331 F HN 0.454 nan 8.300 nan 0.000 0.558 332 G N -0.168 108.705 108.800 0.121 0.000 2.153 332 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.252 332 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.252 332 G C 0.062 175.044 174.900 0.137 0.000 0.994 332 G CA -0.027 45.145 45.100 0.119 0.000 0.698 332 G HN 0.318 nan 8.290 nan 0.000 0.521 333 C N 0.626 120.030 119.300 0.174 0.000 2.629 333 C HA 0.348 4.806 4.460 -0.002 0.000 0.410 333 C C 1.810 176.880 174.990 0.133 0.000 1.339 333 C CA -0.049 59.051 59.018 0.136 0.000 1.810 333 C CB 0.432 28.239 27.740 0.112 0.000 2.549 333 C HN 0.610 nan 8.230 nan 0.000 0.589 334 E N 0.571 120.830 120.200 0.099 0.000 2.216 334 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 334 E C 1.169 177.843 176.600 0.123 0.000 0.988 334 E CA 0.957 57.407 56.400 0.083 0.000 0.834 334 E CB 0.263 29.985 29.700 0.037 0.000 0.772 334 E HN 0.908 nan 8.360 nan 0.000 0.479 335 T N -2.194 112.461 114.554 0.169 0.000 2.926 335 T HA 0.439 4.788 4.350 -0.002 0.000 0.289 335 T C -1.049 173.839 174.700 0.313 0.000 1.054 335 T CA -0.891 61.374 62.100 0.274 0.000 1.015 335 T CB 2.115 71.209 68.868 0.376 0.000 1.167 335 T HN 0.048 nan 8.240 nan 0.000 0.526 336 H N -0.235 118.953 119.070 0.197 0.000 2.934 336 H HA 0.652 5.207 4.556 -0.002 0.000 0.340 336 H C -0.753 174.461 175.328 -0.190 0.000 1.008 336 H CA -0.205 55.869 56.048 0.044 0.000 1.317 336 H CB 1.228 31.037 29.762 0.079 0.000 1.670 336 H HN 1.073 nan 8.280 nan 0.000 0.516 337 A N 5.469 127.871 122.820 -0.696 0.000 2.310 337 A HA 0.618 4.936 4.320 -0.002 0.000 0.299 337 A C -0.575 176.609 177.584 -0.666 0.000 1.147 337 A CA -0.647 50.779 52.037 -1.018 0.000 0.818 337 A CB 0.454 18.781 19.000 -1.122 0.000 1.096 337 A HN 0.764 nan 8.150 nan 0.000 0.495 338 M N 2.786 122.097 119.600 -0.481 0.000 2.142 338 M HA 0.394 4.872 4.480 -0.002 0.000 0.299 338 M C -1.399 174.817 176.300 -0.139 0.000 0.960 338 M CA 0.153 55.337 55.300 -0.193 0.000 0.920 338 M CB 1.476 34.032 32.600 -0.074 0.000 1.541 338 M HN 0.529 nan 8.290 nan 0.000 0.429 339 L N 5.631 126.794 121.223 -0.100 0.000 2.470 339 L HA 0.433 4.772 4.340 -0.002 0.000 0.253 339 L C -2.360 174.593 176.870 0.139 0.000 1.163 339 L CA -1.610 53.187 54.840 -0.072 0.000 0.932 339 L CB 0.913 42.750 42.059 -0.370 0.000 1.213 339 L HN 0.334 nan 8.230 nan 0.000 0.485 340 P HA 0.029 nan 4.420 nan 0.000 0.282 340 P C -0.808 176.689 177.300 0.327 0.000 1.262 340 P CA -0.150 63.143 63.100 0.323 0.000 0.773 340 P CB 0.656 32.501 31.700 0.241 0.000 0.879 341 Y N 2.633 123.086 120.300 0.255 0.000 2.851 341 Y HA 0.209 4.758 4.550 -0.002 0.000 0.369 341 Y C 0.773 176.779 175.900 0.177 0.000 1.226 341 Y CA 0.423 58.665 58.100 0.236 0.000 1.949 341 Y CB -0.379 38.297 38.460 0.359 0.000 2.059 341 Y HN 0.352 nan 8.280 nan 0.000 0.420 342 D N 0.606 121.125 120.400 0.198 0.000 2.688 342 D HA 0.004 4.643 4.640 -0.002 0.000 0.210 342 D C 0.374 176.746 176.300 0.121 0.000 1.333 342 D CA -0.166 53.936 54.000 0.171 0.000 0.920 342 D CB 1.424 42.362 40.800 0.230 0.000 1.554 342 D HN 0.195 nan 8.370 nan 0.000 0.579 343 Q N 2.657 122.468 119.800 0.018 0.000 2.124 343 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 343 Q C 1.204 177.243 176.000 0.066 0.000 0.977 343 Q CA 1.708 57.482 55.803 -0.048 0.000 0.850 343 Q CB -0.213 28.393 28.738 -0.220 0.000 0.901 343 Q HN 0.692 nan 8.270 nan 0.000 0.429 344 Y N -0.602 119.777 120.300 0.131 0.000 2.256 344 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 344 Y C 1.061 177.091 175.900 0.217 0.000 1.155 344 Y CA 0.363 58.568 58.100 0.175 0.000 1.203 344 Y CB 0.171 38.716 38.460 0.142 0.000 0.980 344 Y HN 0.047 nan 8.280 nan 0.000 0.530 345 L N 0.885 122.297 121.223 0.315 0.000 2.805 345 L HA 0.011 4.350 4.340 -0.002 0.000 0.237 345 L C 1.430 178.457 176.870 0.262 0.000 1.252 345 L CA -0.013 54.963 54.840 0.227 0.000 1.064 345 L CB -0.695 41.425 42.059 0.100 0.000 1.361 345 L HN 0.463 nan 8.230 nan 0.000 0.474 346 H N -2.155 116.997 119.070 0.136 0.000 2.521 346 H HA 0.006 4.560 4.556 -0.002 0.000 0.286 346 H C 1.653 177.047 175.328 0.110 0.000 1.034 346 H CA 0.420 56.532 56.048 0.107 0.000 1.278 346 H CB 0.135 29.936 29.762 0.064 0.000 1.386 346 H HN 0.051 nan 8.280 nan 0.000 0.567 347 R N -0.305 120.034 120.500 -0.268 0.000 2.468 347 R HA 0.102 4.441 4.340 -0.002 0.000 0.280 347 R C 0.727 177.033 176.300 0.008 0.000 0.963 347 R CA -0.315 55.669 56.100 -0.194 0.000 1.083 347 R CB -0.836 29.255 30.300 -0.348 0.000 1.200 347 R HN 0.358 nan 8.270 nan 0.000 0.541 348 F N 1.440 121.370 119.950 -0.033 0.000 2.146 348 F HA -0.092 4.433 4.527 -0.002 0.000 0.298 348 F C 2.029 177.889 175.800 0.100 0.000 1.096 348 F CA 1.421 59.447 58.000 0.044 0.000 1.275 348 F CB -0.015 39.037 39.000 0.087 0.000 1.008 348 F HN 0.096 nan 8.300 nan 0.000 0.480 349 A N 0.155 123.056 122.820 0.135 0.000 1.898 349 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 349 A C 2.398 179.976 177.584 -0.011 0.000 1.181 349 A CA 1.691 53.748 52.037 0.033 0.000 0.620 349 A CB -1.518 17.514 19.000 0.053 0.000 0.819 349 A HN 0.437 nan 8.150 nan 0.000 0.442 350 A N -1.527 121.291 122.820 -0.003 0.000 1.933 350 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 350 A C 2.135 179.659 177.584 -0.099 0.000 1.175 350 A CA 1.658 53.674 52.037 -0.035 0.000 0.628 350 A CB -0.808 18.172 19.000 -0.032 0.000 0.814 350 A HN 0.756 nan 8.150 nan 0.000 0.444 351 Y N -0.962 119.174 120.300 -0.272 0.000 2.181 351 Y HA -0.173 4.375 4.550 -0.002 0.000 0.288 351 Y C 1.775 177.351 175.900 -0.541 0.000 1.146 351 Y CA 1.895 59.735 58.100 -0.433 0.000 1.164 351 Y CB -0.347 37.790 38.460 -0.537 0.000 0.982 351 Y HN 0.272 nan 8.280 nan 0.000 0.515 352 F N 0.173 119.918 119.950 -0.341 0.000 2.710 352 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 352 F C 2.494 178.130 175.800 -0.274 0.000 1.137 352 F CA 0.889 58.654 58.000 -0.392 0.000 1.444 352 F CB -0.190 38.541 39.000 -0.448 0.000 1.111 352 F HN 0.151 nan 8.300 nan 0.000 0.580 353 Q N 0.578 120.331 119.800 -0.077 0.000 2.050 353 Q HA -0.297 4.042 4.340 -0.002 0.000 0.202 353 Q C 2.304 178.234 176.000 -0.115 0.000 0.980 353 Q CA 2.003 57.778 55.803 -0.047 0.000 0.840 353 Q CB -0.148 28.573 28.738 -0.028 0.000 0.898 353 Q HN 0.517 nan 8.270 nan 0.000 0.424 354 Q N -0.872 118.788 119.800 -0.233 0.000 2.046 354 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 354 Q C 1.916 177.720 176.000 -0.326 0.000 0.975 354 Q CA 1.690 57.324 55.803 -0.282 0.000 0.836 354 Q CB -0.426 28.090 28.738 -0.370 0.000 0.896 354 Q HN 0.471 nan 8.270 nan 0.000 0.428 355 G N 0.484 108.996 108.800 -0.480 0.000 2.408 355 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 355 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 355 G C 1.226 176.056 174.900 -0.115 0.000 1.150 355 G CA 0.980 45.806 45.100 -0.457 0.000 0.776 355 G HN 0.435 nan 8.290 nan 0.000 0.542 356 D N 0.218 120.627 120.400 0.016 0.000 2.144 356 D HA 0.027 4.666 4.640 -0.002 0.000 0.207 356 D C 2.691 179.014 176.300 0.039 0.000 0.970 356 D CA 0.536 54.583 54.000 0.078 0.000 0.853 356 D CB -0.155 40.703 40.800 0.096 0.000 1.007 356 D HN 0.266 nan 8.370 nan 0.000 0.469 357 M N 0.344 119.946 119.600 0.004 0.000 2.175 357 M HA -0.068 4.410 4.480 -0.002 0.000 0.264 357 M C 2.186 178.473 176.300 -0.021 0.000 1.063 357 M CA 1.087 56.386 55.300 -0.001 0.000 1.119 357 M CB -0.149 32.446 32.600 -0.009 0.000 1.377 357 M HN 0.020 nan 8.290 nan 0.000 0.415 358 E N -0.168 119.998 120.200 -0.057 0.000 2.208 358 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 358 E C 1.744 178.323 176.600 -0.035 0.000 0.988 358 E CA 0.943 57.306 56.400 -0.061 0.000 0.828 358 E CB 0.284 29.920 29.700 -0.106 0.000 0.763 358 E HN 0.394 nan 8.360 nan 0.000 0.478 359 S N 0.727 116.414 115.700 -0.021 0.000 2.371 359 S HA 0.015 4.484 4.470 -0.002 0.000 0.221 359 S C 1.243 175.850 174.600 0.013 0.000 1.036 359 S CA 0.628 58.827 58.200 -0.002 0.000 0.965 359 S CB 0.092 63.320 63.200 0.046 0.000 0.845 359 S HN 0.234 nan 8.310 nan 0.000 0.475 360 N N 0.712 119.449 118.700 0.062 0.000 2.204 360 N HA 0.198 4.936 4.740 -0.002 0.000 0.219 360 N C 0.258 175.788 175.510 0.033 0.000 1.151 360 N CA 0.012 53.129 53.050 0.111 0.000 0.867 360 N CB 0.701 39.356 38.487 0.280 0.000 1.043 360 N HN 0.290 nan 8.380 nan 0.000 0.516 361 G N 1.006 109.813 108.800 0.012 0.000 3.064 361 G HA2 0.206 4.165 3.960 -0.002 0.000 0.286 361 G HA3 0.206 4.165 3.960 -0.002 0.000 0.286 361 G C 0.155 175.065 174.900 0.018 0.000 0.834 361 G CA -0.072 45.017 45.100 -0.017 0.000 1.856 361 G HN -0.152 nan 8.290 nan 0.000 0.559 362 K N 0.632 121.047 120.400 0.025 0.000 2.443 362 K HA 0.331 4.649 4.320 -0.002 0.000 0.251 362 K C -0.504 176.180 176.600 0.139 0.000 0.972 362 K CA -0.984 55.370 56.287 0.112 0.000 0.833 362 K CB 2.027 34.586 32.500 0.099 0.000 1.317 362 K HN 0.485 nan 8.250 nan 0.000 0.441 363 Y N -1.202 119.074 120.300 -0.040 0.000 2.666 363 Y HA 0.441 4.990 4.550 -0.002 0.000 0.260 363 Y C -0.295 175.581 175.900 -0.041 0.000 1.089 363 Y CA -0.564 57.487 58.100 -0.081 0.000 1.246 363 Y CB 0.890 39.298 38.460 -0.085 0.000 1.353 363 Y HN 0.149 nan 8.280 nan 0.000 0.558 364 I N 3.291 123.700 120.570 -0.267 0.000 2.406 364 I HA 0.263 4.432 4.170 -0.002 0.000 0.290 364 I C 0.459 176.559 176.117 -0.028 0.000 0.999 364 I CA -0.607 60.530 61.300 -0.272 0.000 1.124 364 I CB 1.702 39.510 38.000 -0.319 0.000 1.289 364 I HN 0.314 nan 8.210 nan 0.000 0.441 365 T N 2.088 116.641 114.554 -0.002 0.000 2.810 365 T HA 0.252 4.601 4.350 -0.002 0.000 0.277 365 T C 1.158 175.924 174.700 0.111 0.000 0.973 365 T CA -0.502 61.651 62.100 0.087 0.000 0.949 365 T CB 1.593 70.500 68.868 0.065 0.000 1.075 365 T HN 0.648 nan 8.240 nan 0.000 0.537 366 K N 0.129 120.582 120.400 0.088 0.000 2.097 366 K HA -0.128 4.190 4.320 -0.002 0.000 0.206 366 K C 2.306 178.820 176.600 -0.144 0.000 1.049 366 K CA 1.595 57.787 56.287 -0.160 0.000 0.933 366 K CB -0.516 31.747 32.500 -0.395 0.000 0.717 366 K HN 0.726 nan 8.250 nan 0.000 0.442 367 S N -0.979 114.679 115.700 -0.070 0.000 2.603 367 S HA 0.055 4.524 4.470 -0.002 0.000 0.229 367 S C 1.205 175.784 174.600 -0.033 0.000 0.972 367 S CA 0.641 58.809 58.200 -0.055 0.000 0.935 367 S CB 0.020 63.201 63.200 -0.032 0.000 0.769 367 S HN 0.536 nan 8.310 nan 0.000 0.536 368 G N 0.097 108.886 108.800 -0.020 0.000 2.132 368 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.234 368 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.234 368 G C 0.054 174.923 174.900 -0.051 0.000 0.989 368 G CA 0.155 45.239 45.100 -0.027 0.000 0.676 368 G HN 0.628 nan 8.290 nan 0.000 0.522 369 T N 0.537 115.065 114.554 -0.043 0.000 2.875 369 T HA 0.523 4.872 4.350 -0.002 0.000 0.284 369 T C 0.591 175.243 174.700 -0.081 0.000 0.995 369 T CA -0.524 61.548 62.100 -0.046 0.000 1.060 369 T CB 1.735 70.594 68.868 -0.016 0.000 0.967 369 T HN 0.482 nan 8.240 nan 0.000 0.476 370 R N 2.499 122.945 120.500 -0.090 0.000 2.489 370 R HA 0.270 4.609 4.340 -0.002 0.000 0.287 370 R C 0.403 176.659 176.300 -0.074 0.000 1.053 370 R CA -0.443 55.592 56.100 -0.109 0.000 1.036 370 R CB 0.228 30.511 30.300 -0.028 0.000 0.966 370 R HN 0.591 nan 8.270 nan 0.000 0.432 371 V N 1.580 121.420 119.914 -0.124 0.000 2.963 371 V HA 0.103 4.222 4.120 -0.002 0.000 0.306 371 V C 0.173 176.144 176.094 -0.205 0.000 1.077 371 V CA -0.155 61.990 62.300 -0.258 0.000 1.124 371 V CB 1.303 32.754 31.823 -0.621 0.000 0.987 371 V HN 0.973 nan 8.190 nan 0.000 0.487 372 D N 0.931 121.230 120.400 -0.168 0.000 2.788 372 D HA 0.257 4.896 4.640 -0.002 0.000 0.289 372 D C -0.108 176.217 176.300 0.041 0.000 1.340 372 D CA 0.046 54.029 54.000 -0.028 0.000 0.831 372 D CB -0.559 40.276 40.800 0.057 0.000 1.103 372 D HN 1.069 nan 8.370 nan 0.000 0.476 373 H N -3.584 115.477 119.070 -0.015 0.000 3.014 373 H HA 0.488 5.043 4.556 -0.002 0.000 0.337 373 H C -0.622 174.637 175.328 -0.114 0.000 1.320 373 H CA -1.010 55.021 56.048 -0.029 0.000 1.128 373 H CB 0.446 30.186 29.762 -0.036 0.000 1.862 373 H HN -0.293 nan 8.280 nan 0.000 0.536 374 Q N 0.705 120.525 119.800 0.034 0.000 2.421 374 Q HA 0.256 4.595 4.340 -0.002 0.000 0.255 374 Q C 0.358 176.083 176.000 -0.457 0.000 1.013 374 Q CA 0.859 56.574 55.803 -0.147 0.000 0.895 374 Q CB 1.420 30.123 28.738 -0.060 0.000 1.271 374 Q HN 0.984 nan 8.270 nan 0.000 0.460 375 T N -2.525 111.634 114.554 -0.659 0.000 2.482 375 T HA 0.539 4.888 4.350 -0.002 0.000 0.211 375 T C 0.581 174.637 174.700 -1.073 0.000 0.922 375 T CA -0.205 61.114 62.100 -1.301 0.000 1.141 375 T CB -0.347 68.086 68.868 -0.725 0.000 2.503 375 T HN 0.570 nan 8.240 nan 0.000 0.487 376 G N 2.978 111.404 108.800 -0.624 0.000 2.491 376 G HA2 0.495 4.453 3.960 -0.002 0.000 0.238 376 G HA3 0.495 4.453 3.960 -0.002 0.000 0.238 376 G C -2.247 172.626 174.900 -0.044 0.000 1.277 376 G CA -0.784 44.225 45.100 -0.151 0.000 0.851 376 G HN 0.689 nan 8.290 nan 0.000 0.573 377 P HA 0.391 nan 4.420 nan 0.000 0.281 377 P C -0.344 177.021 177.300 0.108 0.000 1.281 377 P CA -0.733 62.434 63.100 0.111 0.000 0.811 377 P CB 1.529 33.346 31.700 0.195 0.000 1.154 378 I N 0.309 120.951 120.570 0.121 0.000 2.371 378 I HA 0.167 4.335 4.170 -0.002 0.000 0.290 378 I C 0.186 176.461 176.117 0.262 0.000 1.028 378 I CA -0.527 60.849 61.300 0.127 0.000 1.345 378 I CB 1.070 39.106 38.000 0.059 0.000 1.407 378 I HN -0.019 nan 8.210 nan 0.000 0.501 379 V N 7.108 127.163 119.914 0.235 0.000 2.513 379 V HA 0.564 4.682 4.120 -0.002 0.000 0.299 379 V C -0.560 175.716 176.094 0.303 0.000 1.035 379 V CA -0.337 62.113 62.300 0.249 0.000 0.889 379 V CB 1.501 33.406 31.823 0.137 0.000 0.988 379 V HN 0.845 nan 8.190 nan 0.000 0.440 380 W N 2.552 123.832 121.300 -0.034 0.000 2.937 380 W HA 0.816 5.475 4.660 -0.002 0.000 0.360 380 W C -0.349 176.109 176.519 -0.101 0.000 1.215 380 W CA -0.603 56.692 57.345 -0.083 0.000 1.183 380 W CB 1.131 30.509 29.460 -0.137 0.000 1.458 380 W HN 1.081 nan 8.180 nan 0.000 0.574 381 G N 0.697 109.476 108.800 -0.036 0.000 2.339 381 G HA2 0.381 4.340 3.960 -0.002 0.000 0.302 381 G HA3 0.381 4.340 3.960 -0.002 0.000 0.302 381 G C -2.024 172.923 174.900 0.078 0.000 1.425 381 G CA -0.884 44.087 45.100 -0.216 0.000 0.899 381 G HN 0.524 nan 8.290 nan 0.000 0.619 382 E N -0.079 120.261 120.200 0.234 0.000 2.383 382 E HA 0.547 4.895 4.350 -0.002 0.000 0.275 382 E C -2.651 174.066 176.600 0.195 0.000 0.918 382 E CA -1.490 55.072 56.400 0.271 0.000 0.764 382 E CB 2.814 32.756 29.700 0.404 0.000 1.252 382 E HN 0.327 nan 8.360 nan 0.000 0.449 383 P HA 0.121 nan 4.420 nan 0.000 0.269 383 P C 0.052 177.239 177.300 -0.188 0.000 1.209 383 P CA -0.125 62.977 63.100 0.002 0.000 0.776 383 P CB 0.459 32.178 31.700 0.033 0.000 0.876 384 G N 0.367 108.846 108.800 -0.535 0.000 2.476 384 G HA2 0.353 4.312 3.960 -0.002 0.000 0.269 384 G HA3 0.353 4.312 3.960 -0.002 0.000 0.269 384 G C 0.939 175.428 174.900 -0.685 0.000 1.195 384 G CA -0.313 44.136 45.100 -1.085 0.000 0.843 384 G HN 0.521 nan 8.290 nan 0.000 0.545 385 T N -1.169 113.149 114.554 -0.394 0.000 3.129 385 T HA -0.040 4.309 4.350 -0.002 0.000 0.251 385 T C 1.712 176.272 174.700 -0.233 0.000 1.117 385 T CA 0.464 62.378 62.100 -0.309 0.000 1.034 385 T CB -0.162 68.704 68.868 -0.004 0.000 0.968 385 T HN 0.406 nan 8.240 nan 0.000 0.526 386 N N 2.334 120.901 118.700 -0.222 0.000 2.091 386 N HA -0.056 4.683 4.740 -0.002 0.000 0.193 386 N C 2.127 177.485 175.510 -0.253 0.000 1.021 386 N CA 1.664 54.601 53.050 -0.188 0.000 0.862 386 N CB -0.906 37.494 38.487 -0.144 0.000 1.018 386 N HN 0.576 nan 8.380 nan 0.000 0.429 387 G N 0.590 109.128 108.800 -0.437 0.000 2.450 387 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.220 387 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.220 387 G C 1.284 175.449 174.900 -1.226 0.000 1.130 387 G CA 0.634 45.181 45.100 -0.920 0.000 0.760 387 G HN 0.391 nan 8.290 nan 0.000 0.557 388 Q N -0.475 118.548 119.800 -1.294 0.000 2.248 388 Q HA -0.116 4.222 4.340 -0.002 0.000 0.208 388 Q C 1.738 177.432 176.000 -0.511 0.000 0.984 388 Q CA 1.219 56.371 55.803 -1.084 0.000 0.875 388 Q CB -0.166 28.180 28.738 -0.653 0.000 0.910 388 Q HN 0.710 nan 8.270 nan 0.000 0.433 389 H N -2.122 116.728 119.070 -0.366 0.000 2.586 389 H HA 0.360 4.914 4.556 -0.002 0.000 0.273 389 H C 1.042 176.284 175.328 -0.144 0.000 0.997 389 H CA 0.325 56.263 56.048 -0.183 0.000 1.177 389 H CB 0.756 30.433 29.762 -0.142 0.000 1.471 389 H HN 0.242 nan 8.280 nan 0.000 0.538 390 A N 1.059 123.805 122.820 -0.123 0.000 2.121 390 A HA 0.116 4.435 4.320 -0.002 0.000 0.215 390 A C 1.260 178.882 177.584 0.063 0.000 1.861 390 A CA 0.059 52.071 52.037 -0.041 0.000 0.850 390 A CB -0.463 18.517 19.000 -0.034 0.000 1.346 390 A HN 0.220 nan 8.150 nan 0.000 0.597 391 F N -3.120 116.991 119.950 0.269 0.000 2.682 391 F HA 0.424 4.950 4.527 -0.002 0.000 0.308 391 F C 1.354 177.398 175.800 0.406 0.000 1.093 391 F CA -0.726 57.460 58.000 0.310 0.000 1.244 391 F CB -0.318 38.895 39.000 0.353 0.000 1.052 391 F HN 0.132 nan 8.300 nan 0.000 0.573 392 Y N 1.755 122.073 120.300 0.029 0.000 2.315 392 Y HA -0.201 4.347 4.550 -0.002 0.000 0.288 392 Y C 2.685 178.759 175.900 0.289 0.000 1.154 392 Y CA 1.287 59.501 58.100 0.189 0.000 1.229 392 Y CB -1.067 37.485 38.460 0.153 0.000 0.980 392 Y HN 0.291 nan 8.280 nan 0.000 0.540 393 Q N 0.738 120.765 119.800 0.378 0.000 2.096 393 Q HA -0.233 4.105 4.340 -0.002 0.000 0.208 393 Q C 2.225 178.375 176.000 0.250 0.000 0.993 393 Q CA 2.169 58.141 55.803 0.282 0.000 0.862 393 Q CB -0.838 28.007 28.738 0.178 0.000 0.915 393 Q HN 0.628 nan 8.270 nan 0.000 0.416 394 L N -0.849 120.519 121.223 0.242 0.000 2.109 394 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 394 L C 2.189 179.161 176.870 0.169 0.000 1.086 394 L CA 0.963 55.911 54.840 0.180 0.000 0.760 394 L CB -0.153 42.005 42.059 0.165 0.000 0.910 394 L HN 0.347 nan 8.230 nan 0.000 0.437 395 I N -0.698 119.991 120.570 0.198 0.000 2.361 395 I HA -0.308 3.861 4.170 -0.002 0.000 0.251 395 I C 2.331 178.451 176.117 0.005 0.000 1.133 395 I CA 0.951 62.292 61.300 0.068 0.000 1.413 395 I CB -0.505 37.467 38.000 -0.046 0.000 1.073 395 I HN 0.378 nan 8.210 nan 0.000 0.424 396 H N 0.190 119.355 119.070 0.159 0.000 2.384 396 H HA 0.092 4.647 4.556 -0.002 0.000 0.300 396 H C 1.189 176.569 175.328 0.087 0.000 1.057 396 H CA 1.077 57.236 56.048 0.186 0.000 1.370 396 H CB 0.332 30.290 29.762 0.326 0.000 1.417 396 H HN 0.419 nan 8.280 nan 0.000 0.527 397 Q N 0.159 120.052 119.800 0.155 0.000 2.089 397 Q HA 0.248 4.587 4.340 -0.002 0.000 0.248 397 Q C 0.404 176.416 176.000 0.020 0.000 0.828 397 Q CA -0.355 55.452 55.803 0.007 0.000 1.102 397 Q CB 1.845 30.510 28.738 -0.122 0.000 1.221 397 Q HN 0.235 nan 8.270 nan 0.000 0.455 398 G N -0.089 108.743 108.800 0.052 0.000 2.736 398 G HA2 0.273 4.231 3.960 -0.002 0.000 0.229 398 G HA3 0.273 4.231 3.960 -0.002 0.000 0.229 398 G C 0.513 175.433 174.900 0.033 0.000 1.380 398 G CA -0.073 45.053 45.100 0.042 0.000 1.040 398 G HN 0.150 nan 8.290 nan 0.000 0.568 399 T N -2.412 112.160 114.554 0.030 0.000 3.200 399 T HA 0.425 4.774 4.350 -0.002 0.000 0.284 399 T C 0.078 174.798 174.700 0.033 0.000 1.009 399 T CA -0.284 61.833 62.100 0.028 0.000 0.907 399 T CB 0.224 69.105 68.868 0.021 0.000 1.120 399 T HN 0.166 nan 8.240 nan 0.000 0.534 400 K N 1.459 121.879 120.400 0.034 0.000 2.270 400 K HA 0.576 4.895 4.320 -0.002 0.000 0.255 400 K C -0.752 175.866 176.600 0.030 0.000 0.936 400 K CA -0.627 55.681 56.287 0.035 0.000 0.809 400 K CB 1.981 34.500 32.500 0.031 0.000 1.131 400 K HN 0.218 nan 8.250 nan 0.000 0.427 401 M N 4.728 124.341 119.600 0.022 0.000 2.120 401 M HA 0.365 4.844 4.480 -0.002 0.000 0.354 401 M C -1.099 175.176 176.300 -0.042 0.000 1.287 401 M CA -0.143 55.139 55.300 -0.030 0.000 1.103 401 M CB 0.257 32.831 32.600 -0.043 0.000 1.623 401 M HN 0.551 nan 8.290 nan 0.000 0.471 402 I N 8.017 128.546 120.570 -0.068 0.000 2.537 402 I HA 0.339 4.508 4.170 -0.002 0.000 0.276 402 I C -2.250 173.763 176.117 -0.174 0.000 1.063 402 I CA -2.020 59.253 61.300 -0.044 0.000 1.144 402 I CB 1.129 39.168 38.000 0.065 0.000 1.252 402 I HN 0.437 nan 8.210 nan 0.000 0.480 403 P HA 0.066 nan 4.420 nan 0.000 0.265 403 P C -0.793 176.309 177.300 -0.331 0.000 1.193 403 P CA -0.035 62.861 63.100 -0.339 0.000 0.765 403 P CB 0.511 32.028 31.700 -0.304 0.000 0.823 404 C N 2.708 121.857 119.300 -0.253 0.000 2.547 404 C HA 0.342 4.801 4.460 -0.002 0.000 0.313 404 C C -0.538 174.420 174.990 -0.054 0.000 1.191 404 C CA -0.401 58.459 59.018 -0.263 0.000 1.474 404 C CB 1.554 29.252 27.740 -0.071 0.000 2.081 404 C HN 0.497 nan 8.230 nan 0.000 0.476 405 D N 2.110 122.452 120.400 -0.096 0.000 2.359 405 D HA 0.421 5.060 4.640 -0.002 0.000 0.230 405 D C -0.647 175.763 176.300 0.184 0.000 1.118 405 D CA 0.050 54.160 54.000 0.183 0.000 0.844 405 D CB 0.499 41.486 40.800 0.312 0.000 1.059 405 D HN 0.244 nan 8.370 nan 0.000 0.493 406 F N 2.284 122.278 119.950 0.074 0.000 2.411 406 F HA 0.372 4.897 4.527 -0.002 0.000 0.350 406 F C 0.073 176.094 175.800 0.368 0.000 1.114 406 F CA -0.581 57.462 58.000 0.071 0.000 1.135 406 F CB 0.654 39.385 39.000 -0.448 0.000 1.120 406 F HN 0.065 nan 8.300 nan 0.000 0.495 407 L N 5.185 126.800 121.223 0.654 0.000 2.370 407 L HA 0.716 5.054 4.340 -0.002 0.000 0.266 407 L C -0.724 176.456 176.870 0.517 0.000 1.002 407 L CA -0.494 54.747 54.840 0.669 0.000 0.818 407 L CB 2.268 44.688 42.059 0.601 0.000 1.325 407 L HN 0.570 nan 8.230 nan 0.000 0.418 408 I N 2.063 122.588 120.570 -0.075 0.000 2.882 408 I HA 0.504 4.672 4.170 -0.002 0.000 0.298 408 I C -2.873 172.486 176.117 -1.262 0.000 1.462 408 I CA -1.565 59.435 61.300 -0.500 0.000 1.000 408 I CB 3.478 41.077 38.000 -0.668 0.000 1.340 408 I HN 0.393 nan 8.210 nan 0.000 0.462 409 P HA 0.282 nan 4.420 nan 0.000 0.296 409 P C 0.264 177.455 177.300 -0.181 0.000 1.301 409 P CA -0.336 62.430 63.100 -0.557 0.000 0.862 409 P CB 1.994 33.672 31.700 -0.036 0.000 1.046 410 V N 1.669 121.504 119.914 -0.131 0.000 2.453 410 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 410 V C 1.034 177.220 176.094 0.154 0.000 1.048 410 V CA 1.737 64.022 62.300 -0.025 0.000 1.049 410 V CB -0.892 30.901 31.823 -0.050 0.000 0.672 410 V HN 0.575 nan 8.190 nan 0.000 0.457 411 Q N -0.205 119.651 119.800 0.094 0.000 2.322 411 Q HA 0.410 4.749 4.340 -0.002 0.000 0.265 411 Q C -0.140 175.794 176.000 -0.109 0.000 0.985 411 Q CA -0.156 55.668 55.803 0.034 0.000 0.849 411 Q CB 2.069 30.822 28.738 0.024 0.000 1.274 411 Q HN 0.310 nan 8.270 nan 0.000 0.449 412 T N 0.765 115.090 114.554 -0.382 0.000 2.882 412 T HA 0.050 4.398 4.350 -0.002 0.000 0.287 412 T C 0.964 175.551 174.700 -0.187 0.000 1.014 412 T CA -0.301 61.520 62.100 -0.464 0.000 1.049 412 T CB 0.813 69.214 68.868 -0.779 0.000 1.001 412 T HN 0.504 nan 8.240 nan 0.000 0.525 413 Q N 1.215 120.950 119.800 -0.109 0.000 2.432 413 Q HA 0.032 4.371 4.340 -0.002 0.000 0.205 413 Q C -0.091 175.617 176.000 -0.488 0.000 0.945 413 Q CA 0.937 56.595 55.803 -0.242 0.000 0.924 413 Q CB 0.144 28.788 28.738 -0.158 0.000 1.016 413 Q HN 0.628 nan 8.270 nan 0.000 0.503 414 H N -0.054 118.974 119.070 -0.070 0.000 2.651 414 H HA 0.230 4.785 4.556 -0.002 0.000 0.252 414 H C -2.249 173.017 175.328 -0.103 0.000 1.365 414 H CA -1.734 54.265 56.048 -0.081 0.000 1.539 414 H CB 1.218 30.927 29.762 -0.089 0.000 1.621 414 H HN -0.029 nan 8.280 nan 0.000 0.526 415 P HA 0.088 nan 4.420 nan 0.000 0.225 415 P C 0.844 178.153 177.300 0.015 0.000 1.768 415 P CA -0.146 62.954 63.100 0.001 0.000 0.943 415 P CB -0.717 30.977 31.700 -0.011 0.000 1.936 416 I N -3.330 117.237 120.570 -0.006 0.000 2.823 416 I HA 0.326 4.494 4.170 -0.002 0.000 0.290 416 I C 0.606 176.750 176.117 0.046 0.000 1.091 416 I CA -0.838 60.448 61.300 -0.024 0.000 1.365 416 I CB 0.332 38.249 38.000 -0.140 0.000 1.427 416 I HN -0.050 nan 8.210 nan 0.000 0.583 417 R N 2.191 122.723 120.500 0.053 0.000 3.416 417 R HA -0.206 4.133 4.340 -0.002 0.000 0.263 417 R C -0.054 176.290 176.300 0.074 0.000 1.053 417 R CA 0.962 57.114 56.100 0.087 0.000 0.705 417 R CB -2.137 28.268 30.300 0.175 0.000 1.124 417 R HN 0.943 nan 8.270 nan 0.000 0.444 418 K N -1.364 119.065 120.400 0.050 0.000 3.096 418 K HA -0.275 4.043 4.320 -0.002 0.000 0.266 418 K C 0.858 177.492 176.600 0.057 0.000 1.043 418 K CA 1.045 57.357 56.287 0.042 0.000 0.758 418 K CB -1.702 30.817 32.500 0.031 0.000 1.260 418 K HN 0.887 nan 8.250 nan 0.000 0.481 419 G N -0.156 108.691 108.800 0.079 0.000 2.162 419 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 419 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 419 G C 0.656 175.636 174.900 0.133 0.000 0.976 419 G CA 0.463 45.629 45.100 0.111 0.000 0.655 419 G HN 0.309 nan 8.290 nan 0.000 0.533 420 L N 0.499 121.798 121.223 0.127 0.000 2.012 420 L HA -0.004 4.334 4.340 -0.002 0.000 0.210 420 L C 2.538 179.473 176.870 0.108 0.000 1.073 420 L CA 3.008 57.903 54.840 0.092 0.000 0.748 420 L CB -0.663 41.433 42.059 0.063 0.000 0.891 420 L HN 0.498 nan 8.230 nan 0.000 0.431 421 H N -2.011 117.092 119.070 0.056 0.000 2.319 421 H HA -0.204 4.351 4.556 -0.002 0.000 0.299 421 H C 2.169 177.569 175.328 0.120 0.000 1.092 421 H CA 1.832 57.920 56.048 0.066 0.000 1.302 421 H CB -0.086 29.708 29.762 0.053 0.000 1.373 421 H HN 0.494 nan 8.280 nan 0.000 0.497 422 H N 1.219 120.378 119.070 0.149 0.000 2.389 422 H HA -0.045 4.509 4.556 -0.002 0.000 0.299 422 H C 2.333 177.691 175.328 0.051 0.000 1.081 422 H CA 1.206 57.303 56.048 0.082 0.000 1.345 422 H CB 0.080 29.872 29.762 0.050 0.000 1.393 422 H HN 0.116 nan 8.280 nan 0.000 0.520 423 K N 0.198 120.626 120.400 0.048 0.000 2.032 423 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 423 K C 2.165 178.740 176.600 -0.041 0.000 1.048 423 K CA 1.676 57.944 56.287 -0.032 0.000 0.927 423 K CB -0.209 32.293 32.500 0.003 0.000 0.712 423 K HN 0.324 nan 8.250 nan 0.000 0.441 424 I N 1.027 121.595 120.570 -0.004 0.000 2.315 424 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 424 I C 2.377 178.518 176.117 0.039 0.000 1.117 424 I CA 0.487 61.789 61.300 0.003 0.000 1.404 424 I CB -0.168 37.823 38.000 -0.015 0.000 1.071 424 I HN 0.166 nan 8.210 nan 0.000 0.419 425 L N 0.668 121.924 121.223 0.055 0.000 2.056 425 L HA -0.164 4.174 4.340 -0.002 0.000 0.207 425 L C 2.272 179.207 176.870 0.108 0.000 1.078 425 L CA 1.794 56.717 54.840 0.139 0.000 0.749 425 L CB -0.379 41.785 42.059 0.175 0.000 0.901 425 L HN 0.119 nan 8.230 nan 0.000 0.433 426 L N -0.704 120.461 121.223 -0.097 0.000 2.046 426 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 426 L C 2.668 179.527 176.870 -0.018 0.000 1.077 426 L CA 1.155 55.899 54.840 -0.161 0.000 0.747 426 L CB -0.826 41.054 42.059 -0.298 0.000 0.896 426 L HN 0.383 nan 8.230 nan 0.000 0.432 427 A N -0.067 122.747 122.820 -0.010 0.000 1.933 427 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 427 A C 2.064 179.674 177.584 0.042 0.000 1.175 427 A CA 1.769 53.808 52.037 0.004 0.000 0.628 427 A CB -0.575 18.419 19.000 -0.010 0.000 0.814 427 A HN 0.470 nan 8.150 nan 0.000 0.444 428 N N -1.316 117.445 118.700 0.103 0.000 2.188 428 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 428 N C 1.597 177.182 175.510 0.126 0.000 1.018 428 N CA 1.437 54.580 53.050 0.155 0.000 0.858 428 N CB -0.328 38.318 38.487 0.266 0.000 0.989 428 N HN 0.607 nan 8.380 nan 0.000 0.426 429 F N 2.012 121.871 119.950 -0.150 0.000 2.134 429 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 429 F C 2.083 177.705 175.800 -0.296 0.000 1.097 429 F CA 1.132 58.850 58.000 -0.470 0.000 1.264 429 F CB -0.137 38.572 39.000 -0.485 0.000 1.001 429 F HN -0.094 nan 8.300 nan 0.000 0.479 430 L N -0.128 121.149 121.223 0.090 0.000 2.095 430 L HA -0.074 4.265 4.340 -0.002 0.000 0.204 430 L C 2.844 179.619 176.870 -0.159 0.000 1.080 430 L CA 0.949 55.777 54.840 -0.021 0.000 0.759 430 L CB -1.121 40.955 42.059 0.028 0.000 0.914 430 L HN 0.219 nan 8.230 nan 0.000 0.439 431 A N -0.661 122.100 122.820 -0.098 0.000 1.902 431 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 431 A C 2.270 179.787 177.584 -0.111 0.000 1.181 431 A CA 1.342 53.322 52.037 -0.095 0.000 0.623 431 A CB -0.358 18.614 19.000 -0.046 0.000 0.818 431 A HN 0.387 nan 8.150 nan 0.000 0.443 432 Q N -0.475 119.264 119.800 -0.101 0.000 2.123 432 Q HA -0.121 4.218 4.340 -0.002 0.000 0.199 432 Q C 2.388 178.230 176.000 -0.263 0.000 0.966 432 Q CA 2.072 57.864 55.803 -0.020 0.000 0.845 432 Q CB -0.746 28.158 28.738 0.277 0.000 0.907 432 Q HN 0.896 nan 8.270 nan 0.000 0.439 433 T N -1.695 112.511 114.554 -0.581 0.000 2.857 433 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 433 T C 1.728 176.233 174.700 -0.324 0.000 1.048 433 T CA 1.163 62.900 62.100 -0.606 0.000 1.139 433 T CB -0.092 68.317 68.868 -0.764 0.000 0.874 433 T HN 0.291 nan 8.240 nan 0.000 0.455 434 E N 1.658 121.695 120.200 -0.270 0.000 2.038 434 E HA -0.156 4.192 4.350 -0.002 0.000 0.195 434 E C 2.524 179.032 176.600 -0.153 0.000 1.000 434 E CA 1.226 57.497 56.400 -0.215 0.000 0.803 434 E CB -0.496 29.090 29.700 -0.191 0.000 0.750 434 E HN 0.610 nan 8.360 nan 0.000 0.448 435 A N 1.008 123.760 122.820 -0.113 0.000 1.908 435 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 435 A C 2.229 179.836 177.584 0.038 0.000 1.181 435 A CA 1.358 53.354 52.037 -0.069 0.000 0.627 435 A CB -0.735 18.221 19.000 -0.073 0.000 0.818 435 A HN 0.343 nan 8.150 nan 0.000 0.445 436 L N -1.152 120.107 121.223 0.060 0.000 2.275 436 L HA -0.133 4.205 4.340 -0.002 0.000 0.215 436 L C 2.772 179.644 176.870 0.002 0.000 1.119 436 L CA 1.134 55.996 54.840 0.036 0.000 0.790 436 L CB -0.288 41.691 42.059 -0.134 0.000 0.919 436 L HN 0.546 nan 8.230 nan 0.000 0.443 437 M N -0.670 118.902 119.600 -0.046 0.000 2.191 437 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 437 M C 2.370 178.668 176.300 -0.002 0.000 1.083 437 M CA 1.487 56.768 55.300 -0.031 0.000 1.154 437 M CB -0.215 32.324 32.600 -0.102 0.000 1.344 437 M HN 0.130 nan 8.290 nan 0.000 0.431 438 R N 0.523 121.001 120.500 -0.037 0.000 2.075 438 R HA 0.108 4.447 4.340 -0.002 0.000 0.226 438 R C 1.340 177.646 176.300 0.011 0.000 1.114 438 R CA 0.931 57.015 56.100 -0.028 0.000 0.972 438 R CB -0.872 29.383 30.300 -0.076 0.000 0.869 438 R HN 0.629 nan 8.270 nan 0.000 0.437 439 G N 1.504 110.317 108.800 0.023 0.000 2.645 439 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.246 439 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.246 439 G C -0.556 174.349 174.900 0.008 0.000 1.322 439 G CA 0.238 45.388 45.100 0.083 0.000 0.898 439 G HN 0.320 nan 8.290 nan 0.000 0.573 440 K N -0.357 120.103 120.400 0.101 0.000 2.616 440 K HA 0.518 4.836 4.320 -0.002 0.000 0.255 440 K C 0.412 177.083 176.600 0.119 0.000 0.995 440 K CA 0.122 56.450 56.287 0.068 0.000 0.860 440 K CB 1.006 33.523 32.500 0.028 0.000 1.264 440 K HN 1.339 nan 8.250 nan 0.000 0.451 441 S N 2.195 117.937 115.700 0.070 0.000 2.600 441 S HA 0.067 4.535 4.470 -0.002 0.000 0.265 441 S C 1.170 175.803 174.600 0.056 0.000 1.325 441 S CA 0.091 58.327 58.200 0.061 0.000 1.002 441 S CB 1.117 64.342 63.200 0.041 0.000 0.921 441 S HN 0.599 nan 8.310 nan 0.000 0.554 442 T N 1.717 116.296 114.554 0.042 0.000 2.624 442 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 442 T C 1.716 176.433 174.700 0.028 0.000 1.041 442 T CA 1.897 64.016 62.100 0.031 0.000 1.159 442 T CB -0.575 68.303 68.868 0.018 0.000 0.863 442 T HN 0.682 nan 8.240 nan 0.000 0.434 443 E N 1.003 121.217 120.200 0.024 0.000 2.077 443 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 443 E C 2.315 178.927 176.600 0.020 0.000 0.989 443 E CA 1.120 57.532 56.400 0.019 0.000 0.800 443 E CB -0.304 29.406 29.700 0.016 0.000 0.746 443 E HN 0.635 nan 8.360 nan 0.000 0.452 444 E N 0.692 120.906 120.200 0.022 0.000 2.058 444 E HA -0.177 4.171 4.350 -0.002 0.000 0.194 444 E C 2.041 178.654 176.600 0.022 0.000 0.997 444 E CA 1.254 57.664 56.400 0.017 0.000 0.801 444 E CB -0.144 29.564 29.700 0.014 0.000 0.746 444 E HN 0.222 nan 8.360 nan 0.000 0.450 445 A N 1.361 124.204 122.820 0.038 0.000 1.933 445 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 445 A C 2.093 179.697 177.584 0.034 0.000 1.175 445 A CA 1.485 53.550 52.037 0.047 0.000 0.628 445 A CB -0.465 18.578 19.000 0.072 0.000 0.814 445 A HN 0.091 nan 8.150 nan 0.000 0.444 446 R N 0.094 120.611 120.500 0.028 0.000 2.083 446 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 446 R C 2.072 178.382 176.300 0.016 0.000 1.137 446 R CA 1.969 58.082 56.100 0.021 0.000 0.951 446 R CB -0.276 30.035 30.300 0.017 0.000 0.851 446 R HN 0.530 nan 8.270 nan 0.000 0.434 447 K N 0.228 120.637 120.400 0.013 0.000 2.057 447 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 447 K C 2.100 178.705 176.600 0.008 0.000 1.049 447 K CA 1.758 58.050 56.287 0.009 0.000 0.931 447 K CB -0.120 32.384 32.500 0.005 0.000 0.714 447 K HN 0.370 nan 8.250 nan 0.000 0.440 448 E N 0.576 120.782 120.200 0.009 0.000 2.058 448 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 448 E C 1.972 178.579 176.600 0.011 0.000 0.997 448 E CA 0.946 57.351 56.400 0.008 0.000 0.801 448 E CB 0.012 29.717 29.700 0.009 0.000 0.746 448 E HN 0.062 nan 8.360 nan 0.000 0.450 449 L N 1.505 122.739 121.223 0.017 0.000 2.012 449 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 449 L C 2.387 179.264 176.870 0.012 0.000 1.073 449 L CA 1.706 56.557 54.840 0.017 0.000 0.748 449 L CB -1.364 40.709 42.059 0.023 0.000 0.891 449 L HN 0.220 nan 8.230 nan 0.000 0.431 450 Q N -0.504 119.302 119.800 0.011 0.000 2.014 450 Q HA -0.230 4.108 4.340 -0.002 0.000 0.207 450 Q C 2.202 178.205 176.000 0.005 0.000 0.993 450 Q CA 1.911 57.719 55.803 0.008 0.000 0.850 450 Q CB -0.710 28.032 28.738 0.007 0.000 0.916 450 Q HN 0.502 nan 8.270 nan 0.000 0.417 451 A N 1.488 124.310 122.820 0.004 0.000 2.032 451 A HA -0.107 4.212 4.320 -0.002 0.000 0.221 451 A C 2.286 179.871 177.584 0.001 0.000 1.165 451 A CA 1.734 53.772 52.037 0.001 0.000 0.645 451 A CB -0.648 18.352 19.000 -0.001 0.000 0.807 451 A HN 0.447 nan 8.150 nan 0.000 0.453 452 A N -1.853 120.969 122.820 0.003 0.000 2.206 452 A HA 0.394 4.713 4.320 -0.002 0.000 0.211 452 A C 1.784 179.370 177.584 0.003 0.000 1.158 452 A CA 1.230 53.268 52.037 0.003 0.000 0.761 452 A CB -0.900 18.103 19.000 0.005 0.000 0.801 452 A HN 1.960 nan 8.150 nan 0.000 0.473 453 G N -0.529 108.273 108.800 0.004 0.000 2.149 453 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.235 453 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.235 453 G C -0.029 174.874 174.900 0.005 0.000 1.018 453 G CA 0.207 45.309 45.100 0.003 0.000 0.728 453 G HN 0.402 nan 8.290 nan 0.000 0.508 454 K N 0.897 121.301 120.400 0.007 0.000 2.154 454 K HA 0.517 4.836 4.320 -0.002 0.000 0.264 454 K C 1.059 177.664 176.600 0.008 0.000 1.008 454 K CA 0.204 56.496 56.287 0.008 0.000 0.937 454 K CB 1.354 33.861 32.500 0.012 0.000 1.002 454 K HN 0.611 nan 8.250 nan 0.000 0.469 455 S N 1.007 116.712 115.700 0.008 0.000 2.580 455 S HA 0.177 4.646 4.470 -0.002 0.000 0.274 455 S C -1.935 172.671 174.600 0.009 0.000 1.329 455 S CA -1.117 57.088 58.200 0.007 0.000 1.036 455 S CB 0.969 64.173 63.200 0.007 0.000 0.919 455 S HN 0.263 nan 8.310 nan 0.000 0.515 456 P HA -0.064 nan 4.420 nan 0.000 0.229 456 P C 0.699 178.005 177.300 0.012 0.000 1.150 456 P CA 1.046 64.152 63.100 0.010 0.000 0.765 456 P CB 0.067 31.772 31.700 0.008 0.000 0.783 457 E N -0.769 119.438 120.200 0.011 0.000 2.038 457 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 457 E C 1.497 178.106 176.600 0.015 0.000 0.967 457 E CA 0.577 56.984 56.400 0.012 0.000 0.816 457 E CB -0.447 29.259 29.700 0.009 0.000 0.784 457 E HN 0.116 nan 8.360 nan 0.000 0.456 458 D N 1.226 121.634 120.400 0.014 0.000 2.149 458 D HA -0.150 4.489 4.640 -0.002 0.000 0.198 458 D C 2.026 178.340 176.300 0.023 0.000 0.990 458 D CA 0.595 54.605 54.000 0.016 0.000 0.839 458 D CB -0.111 40.696 40.800 0.011 0.000 0.948 458 D HN 0.059 nan 8.370 nan 0.000 0.460 459 L N 0.693 121.929 121.223 0.021 0.000 2.046 459 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 459 L C 2.198 179.087 176.870 0.031 0.000 1.077 459 L CA 1.579 56.434 54.840 0.025 0.000 0.747 459 L CB -0.030 42.040 42.059 0.019 0.000 0.896 459 L HN -0.160 nan 8.230 nan 0.000 0.432 460 E N 0.168 120.384 120.200 0.026 0.000 2.106 460 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 460 E C 2.287 178.911 176.600 0.040 0.000 0.984 460 E CA 1.358 57.774 56.400 0.026 0.000 0.806 460 E CB -0.012 29.700 29.700 0.019 0.000 0.750 460 E HN 0.364 nan 8.360 nan 0.000 0.458 461 R N -0.760 119.769 120.500 0.047 0.000 2.115 461 R HA -0.048 4.291 4.340 -0.002 0.000 0.226 461 R C 1.962 178.338 176.300 0.128 0.000 1.100 461 R CA 0.956 57.098 56.100 0.070 0.000 0.980 461 R CB -0.148 30.179 30.300 0.045 0.000 0.875 461 R HN 0.179 nan 8.270 nan 0.000 0.445 462 L N 0.361 121.646 121.223 0.103 0.000 2.202 462 L HA 0.009 4.347 4.340 -0.002 0.000 0.205 462 L C 1.856 178.817 176.870 0.152 0.000 1.083 462 L CA 0.980 55.901 54.840 0.135 0.000 0.790 462 L CB -0.536 41.562 42.059 0.066 0.000 0.942 462 L HN 0.062 nan 8.230 nan 0.000 0.452 463 L N 1.286 122.559 121.223 0.084 0.000 2.011 463 L HA -0.199 4.139 4.340 -0.002 0.000 0.225 463 L C -0.676 176.208 176.870 0.023 0.000 1.084 463 L CA 2.608 57.479 54.840 0.050 0.000 0.791 463 L CB -2.103 39.972 42.059 0.028 0.000 0.898 463 L HN 0.217 nan 8.230 nan 0.000 0.440 464 P HA -0.140 nan 4.420 nan 0.000 0.222 464 P C 1.218 178.388 177.300 -0.216 0.000 1.147 464 P CA 1.599 64.612 63.100 -0.145 0.000 0.790 464 P CB -0.449 31.112 31.700 -0.230 0.000 0.780 465 H N -0.140 118.913 119.070 -0.028 0.000 2.524 465 H HA 0.101 4.656 4.556 -0.002 0.000 0.282 465 H C 1.166 176.449 175.328 -0.074 0.000 1.016 465 H CA 0.842 56.858 56.048 -0.053 0.000 1.270 465 H CB 0.127 29.868 29.762 -0.035 0.000 1.394 465 H HN 0.242 nan 8.280 nan 0.000 0.568 466 K N 1.114 121.557 120.400 0.071 0.000 2.410 466 K HA 0.184 4.503 4.320 -0.002 0.000 0.200 466 K C 0.151 176.839 176.600 0.146 0.000 1.023 466 K CA -0.022 56.331 56.287 0.110 0.000 1.149 466 K CB 1.186 33.769 32.500 0.137 0.000 0.859 466 K HN -0.055 nan 8.250 nan 0.000 0.514 467 V N 2.162 122.087 119.914 0.020 0.000 2.465 467 V HA 0.242 4.361 4.120 -0.002 0.000 0.279 467 V C -0.402 175.682 176.094 -0.017 0.000 1.045 467 V CA -0.421 61.924 62.300 0.076 0.000 0.938 467 V CB 0.351 32.184 31.823 0.016 0.000 0.986 467 V HN 0.008 nan 8.190 nan 0.000 0.467 468 F N 2.615 122.574 119.950 0.015 0.000 2.427 468 F HA 0.435 4.961 4.527 -0.002 0.000 0.348 468 F C 1.259 177.082 175.800 0.039 0.000 1.125 468 F CA -0.830 57.191 58.000 0.035 0.000 0.989 468 F CB 1.500 40.518 39.000 0.030 0.000 1.165 468 F HN 0.544 nan 8.300 nan 0.000 0.442 469 E N 2.194 122.495 120.200 0.167 0.000 2.478 469 E HA 0.100 4.449 4.350 -0.002 0.000 0.198 469 E C 1.588 178.266 176.600 0.130 0.000 1.046 469 E CA 0.397 56.868 56.400 0.118 0.000 0.870 469 E CB 0.021 29.765 29.700 0.075 0.000 0.818 469 E HN 0.956 nan 8.360 nan 0.000 0.527 470 G N 2.268 111.174 108.800 0.177 0.000 2.574 470 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.295 470 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.295 470 G C 0.308 175.268 174.900 0.100 0.000 1.300 470 G CA 0.322 45.507 45.100 0.142 0.000 0.944 470 G HN 0.393 nan 8.290 nan 0.000 0.551 471 N N -1.887 116.861 118.700 0.081 0.000 2.782 471 N HA -0.175 4.564 4.740 -0.002 0.000 0.251 471 N C 0.252 175.786 175.510 0.040 0.000 1.101 471 N CA 1.792 54.888 53.050 0.077 0.000 0.764 471 N CB -0.638 37.907 38.487 0.097 0.000 1.122 471 N HN 0.840 nan 8.380 nan 0.000 0.561 472 R N 0.794 121.301 120.500 0.012 0.000 2.202 472 R HA 0.370 4.709 4.340 -0.002 0.000 0.334 472 R C -2.137 174.125 176.300 -0.064 0.000 1.036 472 R CA -1.362 54.709 56.100 -0.048 0.000 0.878 472 R CB 1.002 31.266 30.300 -0.060 0.000 1.067 472 R HN 0.182 nan 8.270 nan 0.000 0.457 473 P HA 0.168 nan 4.420 nan 0.000 0.281 473 P C -0.888 176.377 177.300 -0.058 0.000 1.249 473 P CA -0.375 62.706 63.100 -0.031 0.000 0.810 473 P CB 1.794 33.508 31.700 0.023 0.000 1.008 474 T N -1.079 113.480 114.554 0.008 0.000 2.864 474 T HA 0.503 4.851 4.350 -0.002 0.000 0.299 474 T C -0.595 174.181 174.700 0.127 0.000 1.166 474 T CA -0.929 61.189 62.100 0.030 0.000 1.007 474 T CB 1.023 69.829 68.868 -0.103 0.000 1.219 474 T HN 0.320 nan 8.240 nan 0.000 0.506 475 N N -0.251 118.564 118.700 0.192 0.000 2.370 475 N HA 0.656 5.394 4.740 -0.002 0.000 0.303 475 N C -1.215 174.441 175.510 0.243 0.000 1.103 475 N CA -0.834 52.369 53.050 0.255 0.000 0.848 475 N CB 1.895 40.572 38.487 0.317 0.000 1.235 475 N HN 0.545 nan 8.380 nan 0.000 0.496 476 S N 1.343 117.199 115.700 0.260 0.000 2.596 476 S HA 0.487 4.956 4.470 -0.002 0.000 0.318 476 S C -0.770 174.076 174.600 0.409 0.000 1.097 476 S CA -0.500 57.888 58.200 0.313 0.000 1.080 476 S CB 0.301 63.640 63.200 0.232 0.000 0.991 476 S HN 0.345 nan 8.310 nan 0.000 0.471 477 I N 3.980 124.847 120.570 0.494 0.000 2.390 477 I HA 0.418 4.586 4.170 -0.002 0.000 0.283 477 I C -0.865 175.521 176.117 0.448 0.000 1.016 477 I CA -0.637 60.943 61.300 0.466 0.000 1.151 477 I CB 1.440 39.734 38.000 0.491 0.000 1.293 477 I HN 0.237 nan 8.210 nan 0.000 0.458 478 V N 7.064 127.161 119.914 0.305 0.000 2.555 478 V HA 0.559 4.678 4.120 -0.002 0.000 0.302 478 V C -0.521 175.662 176.094 0.147 0.000 1.038 478 V CA -0.695 61.609 62.300 0.007 0.000 0.887 478 V CB 1.585 33.374 31.823 -0.057 0.000 0.991 478 V HN 0.505 nan 8.190 nan 0.000 0.434 479 F N -0.012 119.976 119.950 0.064 0.000 2.576 479 F HA 0.586 5.112 4.527 -0.002 0.000 0.313 479 F C 1.206 177.042 175.800 0.061 0.000 1.078 479 F CA -0.845 57.199 58.000 0.074 0.000 0.921 479 F CB 1.233 40.279 39.000 0.077 0.000 1.232 479 F HN 0.321 nan 8.300 nan 0.000 0.459 480 T N -0.288 114.398 114.554 0.219 0.000 2.665 480 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 480 T C 0.291 175.066 174.700 0.126 0.000 1.035 480 T CA 1.945 64.121 62.100 0.126 0.000 1.151 480 T CB -0.205 68.743 68.868 0.134 0.000 0.862 480 T HN 0.665 nan 8.240 nan 0.000 0.438 481 K N -0.540 119.994 120.400 0.222 0.000 2.578 481 K HA 0.425 4.744 4.320 -0.002 0.000 0.269 481 K C -2.219 174.561 176.600 0.301 0.000 0.941 481 K CA -0.766 55.648 56.287 0.211 0.000 0.847 481 K CB 1.274 33.857 32.500 0.139 0.000 1.397 481 K HN -0.063 nan 8.250 nan 0.000 0.422 482 L N 4.029 125.425 121.223 0.289 0.000 2.358 482 L HA 0.331 4.669 4.340 -0.002 0.000 0.274 482 L C -0.443 176.524 176.870 0.161 0.000 1.136 482 L CA 0.262 55.250 54.840 0.246 0.000 0.970 482 L CB 0.236 42.465 42.059 0.283 0.000 1.314 482 L HN 0.740 nan 8.230 nan 0.000 0.427 483 T N 0.880 115.491 114.554 0.095 0.000 2.912 483 T HA 0.511 4.859 4.350 -0.002 0.000 0.280 483 T C -1.821 172.776 174.700 -0.172 0.000 0.989 483 T CA -1.848 60.221 62.100 -0.052 0.000 0.995 483 T CB 1.185 70.063 68.868 0.016 0.000 1.077 483 T HN 0.187 nan 8.240 nan 0.000 0.531 484 P HA -0.065 nan 4.420 nan 0.000 0.216 484 P C 1.213 178.452 177.300 -0.101 0.000 1.153 484 P CA 0.901 63.844 63.100 -0.262 0.000 0.858 484 P CB -0.140 31.362 31.700 -0.331 0.000 0.789 485 F N -0.493 119.349 119.950 -0.180 0.000 2.075 485 F HA -0.203 4.323 4.527 -0.002 0.000 0.297 485 F C 2.314 178.067 175.800 -0.078 0.000 1.113 485 F CA 1.616 59.539 58.000 -0.129 0.000 1.218 485 F CB -0.611 38.282 39.000 -0.178 0.000 0.984 485 F HN -0.211 nan 8.300 nan 0.000 0.472 486 M N 0.179 119.881 119.600 0.170 0.000 2.159 486 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 486 M C 1.948 178.184 176.300 -0.106 0.000 1.063 486 M CA 1.505 56.836 55.300 0.052 0.000 1.110 486 M CB -0.850 31.800 32.600 0.085 0.000 1.374 486 M HN 0.319 nan 8.290 nan 0.000 0.411 487 L N -0.029 121.135 121.223 -0.099 0.000 2.079 487 L HA 0.009 4.348 4.340 -0.002 0.000 0.210 487 L C 2.143 179.022 176.870 0.014 0.000 1.081 487 L CA 2.329 57.113 54.840 -0.092 0.000 0.752 487 L CB -1.491 40.517 42.059 -0.086 0.000 0.896 487 L HN 0.402 nan 8.230 nan 0.000 0.433 488 G N -1.321 107.479 108.800 -0.001 0.000 2.408 488 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 488 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 488 G C 1.592 176.557 174.900 0.109 0.000 1.150 488 G CA 0.674 45.869 45.100 0.159 0.000 0.776 488 G HN 0.627 nan 8.290 nan 0.000 0.542 489 A N 0.494 123.273 122.820 -0.070 0.000 1.933 489 A HA 0.133 4.452 4.320 -0.002 0.000 0.218 489 A C 2.420 180.061 177.584 0.093 0.000 1.175 489 A CA 1.127 53.159 52.037 -0.009 0.000 0.628 489 A CB -0.334 18.628 19.000 -0.064 0.000 0.814 489 A HN 0.354 nan 8.150 nan 0.000 0.444 490 L N -0.750 120.521 121.223 0.080 0.000 2.027 490 L HA -0.132 4.207 4.340 -0.002 0.000 0.206 490 L C 2.552 179.680 176.870 0.430 0.000 1.074 490 L CA 1.038 55.978 54.840 0.167 0.000 0.745 490 L CB -0.685 41.370 42.059 -0.006 0.000 0.898 490 L HN 0.228 nan 8.230 nan 0.000 0.433 491 V N 0.410 120.623 119.914 0.497 0.000 2.287 491 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 491 V C 2.801 179.270 176.094 0.625 0.000 1.053 491 V CA 1.977 64.699 62.300 0.704 0.000 1.027 491 V CB -0.996 31.163 31.823 0.560 0.000 0.646 491 V HN 0.502 nan 8.190 nan 0.000 0.447 492 A N -0.854 122.197 122.820 0.386 0.000 1.940 492 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 492 A C 2.274 179.895 177.584 0.061 0.000 1.176 492 A CA 2.413 54.515 52.037 0.108 0.000 0.631 492 A CB -0.560 18.418 19.000 -0.036 0.000 0.814 492 A HN 0.535 nan 8.150 nan 0.000 0.446 493 M N -2.054 117.618 119.600 0.121 0.000 2.159 493 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 493 M C 1.900 178.125 176.300 -0.125 0.000 1.063 493 M CA 1.802 57.103 55.300 0.001 0.000 1.110 493 M CB -0.187 32.375 32.600 -0.064 0.000 1.374 493 M HN 0.555 nan 8.290 nan 0.000 0.411 494 Y N 0.222 120.509 120.300 -0.021 0.000 2.286 494 Y HA -0.120 4.429 4.550 -0.002 0.000 0.293 494 Y C 2.235 178.103 175.900 -0.053 0.000 1.124 494 Y CA 1.314 59.259 58.100 -0.259 0.000 1.178 494 Y CB -0.158 37.659 38.460 -1.073 0.000 1.010 494 Y HN 0.296 nan 8.280 nan 0.000 0.536 495 E N -0.537 119.849 120.200 0.310 0.000 2.049 495 E HA -0.264 4.085 4.350 -0.002 0.000 0.198 495 E C 1.847 178.589 176.600 0.237 0.000 1.007 495 E CA 1.635 58.255 56.400 0.366 0.000 0.809 495 E CB -0.220 29.646 29.700 0.278 0.000 0.749 495 E HN 0.542 nan 8.360 nan 0.000 0.450 496 H N 0.302 119.426 119.070 0.088 0.000 2.457 496 H HA -0.039 4.516 4.556 -0.002 0.000 0.294 496 H C 2.010 177.257 175.328 -0.136 0.000 1.064 496 H CA 1.052 57.001 56.048 -0.164 0.000 1.330 496 H CB -0.078 29.256 29.762 -0.713 0.000 1.395 496 H HN 0.134 nan 8.280 nan 0.000 0.541 497 K N 1.062 121.464 120.400 0.002 0.000 2.063 497 K HA -0.123 4.195 4.320 -0.002 0.000 0.208 497 K C 2.080 178.704 176.600 0.039 0.000 1.048 497 K CA 1.291 57.558 56.287 -0.034 0.000 0.928 497 K CB -0.166 32.279 32.500 -0.093 0.000 0.713 497 K HN 0.138 nan 8.250 nan 0.000 0.442 498 I N 0.694 121.343 120.570 0.132 0.000 2.179 498 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 498 I C 2.294 178.522 176.117 0.185 0.000 1.088 498 I CA 1.131 62.530 61.300 0.165 0.000 1.357 498 I CB -0.342 37.810 38.000 0.254 0.000 1.051 498 I HN 0.172 nan 8.210 nan 0.000 0.409 499 F N 1.320 121.363 119.950 0.154 0.000 2.063 499 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 499 F C 2.369 178.242 175.800 0.122 0.000 1.109 499 F CA 1.962 60.087 58.000 0.209 0.000 1.212 499 F CB -0.655 38.585 39.000 0.401 0.000 0.973 499 F HN -0.187 nan 8.300 nan 0.000 0.480 500 V N 0.532 120.450 119.914 0.006 0.000 2.287 500 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 500 V C 2.416 178.336 176.094 -0.290 0.000 1.053 500 V CA 2.355 64.563 62.300 -0.153 0.000 1.027 500 V CB -1.008 30.800 31.823 -0.025 0.000 0.646 500 V HN 0.426 nan 8.190 nan 0.000 0.447 501 Q N -0.005 119.611 119.800 -0.307 0.000 2.077 501 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 501 Q C 2.387 178.030 176.000 -0.595 0.000 0.989 501 Q CA 1.996 57.417 55.803 -0.636 0.000 0.853 501 Q CB -0.665 27.714 28.738 -0.598 0.000 0.907 501 Q HN 0.741 nan 8.270 nan 0.000 0.418 502 G N 0.795 109.471 108.800 -0.207 0.000 2.422 502 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 502 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 502 G C 1.342 176.201 174.900 -0.069 0.000 1.146 502 G CA 0.571 45.667 45.100 -0.007 0.000 0.769 502 G HN 0.182 nan 8.290 nan 0.000 0.547 503 I N 1.016 121.438 120.570 -0.247 0.000 2.315 503 I HA -0.050 4.119 4.170 -0.002 0.000 0.248 503 I C 2.726 178.755 176.117 -0.147 0.000 1.117 503 I CA 0.667 61.844 61.300 -0.205 0.000 1.404 503 I CB -0.845 36.942 38.000 -0.354 0.000 1.071 503 I HN 0.198 nan 8.210 nan 0.000 0.419 504 I N -0.844 119.574 120.570 -0.253 0.000 2.315 504 I HA -0.264 3.904 4.170 -0.002 0.000 0.248 504 I C 2.080 178.084 176.117 -0.187 0.000 1.117 504 I CA 1.024 62.156 61.300 -0.280 0.000 1.404 504 I CB -0.315 37.423 38.000 -0.437 0.000 1.071 504 I HN 0.300 nan 8.210 nan 0.000 0.419 505 W N 0.640 121.903 121.300 -0.061 0.000 3.077 505 W HA -0.015 4.643 4.660 -0.002 0.000 0.245 505 W C 0.775 177.339 176.519 0.074 0.000 1.316 505 W CA 0.319 57.672 57.345 0.014 0.000 1.537 505 W CB -1.076 28.451 29.460 0.112 0.000 1.131 505 W HN 0.274 nan 8.180 nan 0.000 0.695 506 D N 0.124 120.648 120.400 0.207 0.000 2.837 506 D HA -0.223 4.416 4.640 -0.002 0.000 0.230 506 D C -0.107 176.330 176.300 0.228 0.000 1.152 506 D CA 1.075 55.178 54.000 0.171 0.000 0.736 506 D CB -1.373 39.506 40.800 0.132 0.000 1.084 506 D HN 0.222 nan 8.370 nan 0.000 0.429 507 I N -3.585 117.138 120.570 0.256 0.000 3.205 507 I HA 0.534 4.703 4.170 -0.002 0.000 0.310 507 I C 0.485 176.735 176.117 0.221 0.000 1.089 507 I CA -0.980 60.464 61.300 0.240 0.000 1.023 507 I CB 0.822 38.946 38.000 0.206 0.000 1.269 507 I HN -0.123 nan 8.210 nan 0.000 0.512 508 N N 1.074 119.853 118.700 0.131 0.000 2.527 508 N HA 0.264 5.002 4.740 -0.002 0.000 0.236 508 N C 0.025 175.482 175.510 -0.089 0.000 0.999 508 N CA -0.018 53.014 53.050 -0.031 0.000 0.935 508 N CB 0.948 39.290 38.487 -0.242 0.000 1.132 508 N HN 0.658 nan 8.380 nan 0.000 0.511 509 S N 2.342 117.876 115.700 -0.276 0.000 2.555 509 S HA 0.056 4.525 4.470 -0.002 0.000 0.230 509 S C 0.624 174.819 174.600 -0.676 0.000 0.978 509 S CA 0.563 58.433 58.200 -0.550 0.000 0.934 509 S CB -0.178 62.494 63.200 -0.880 0.000 0.766 509 S HN 0.604 nan 8.310 nan 0.000 0.533 510 F N 1.042 121.053 119.950 0.102 0.000 2.682 510 F HA 0.273 4.799 4.527 -0.002 0.000 0.308 510 F C 0.561 176.365 175.800 0.007 0.000 1.093 510 F CA -0.863 57.196 58.000 0.098 0.000 1.244 510 F CB 0.262 39.311 39.000 0.083 0.000 1.052 510 F HN 0.086 nan 8.300 nan 0.000 0.573 511 D N -0.269 120.134 120.400 0.006 0.000 2.494 511 D HA 0.330 4.968 4.640 -0.002 0.000 0.259 511 D C -0.237 175.924 176.300 -0.231 0.000 1.109 511 D CA -0.681 53.201 54.000 -0.198 0.000 1.040 511 D CB 0.678 41.285 40.800 -0.320 0.000 1.175 511 D HN 0.037 nan 8.370 nan 0.000 0.584 512 Q N -0.331 119.209 119.800 -0.435 0.000 3.712 512 Q HA 0.136 4.475 4.340 -0.002 0.000 0.242 512 Q C -0.744 175.114 176.000 -0.236 0.000 0.837 512 Q CA -0.591 55.066 55.803 -0.243 0.000 0.826 512 Q CB -1.145 27.506 28.738 -0.146 0.000 1.529 512 Q HN 0.758 nan 8.270 nan 0.000 0.405 513 W N 1.094 122.423 121.300 0.048 0.000 2.465 513 W HA 0.061 4.720 4.660 -0.002 0.000 0.268 513 W C 2.047 178.592 176.519 0.043 0.000 1.242 513 W CA 1.004 58.377 57.345 0.047 0.000 1.248 513 W CB 0.040 29.532 29.460 0.054 0.000 1.118 513 W HN 0.642 nan 8.180 nan 0.000 0.587 514 G N 0.787 109.717 108.800 0.217 0.000 2.537 514 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 514 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 514 G C 1.382 176.336 174.900 0.091 0.000 1.111 514 G CA 1.541 46.724 45.100 0.138 0.000 0.748 514 G HN 0.355 nan 8.290 nan 0.000 0.564 515 V N -2.682 117.281 119.914 0.080 0.000 3.354 515 V HA 0.246 4.364 4.120 -0.002 0.000 0.258 515 V C 1.972 178.107 176.094 0.070 0.000 1.159 515 V CA 1.490 63.820 62.300 0.051 0.000 1.125 515 V CB 0.063 31.898 31.823 0.020 0.000 0.774 515 V HN 0.355 nan 8.190 nan 0.000 0.464 516 E N 0.312 120.583 120.200 0.118 0.000 2.005 516 E HA -0.249 4.099 4.350 -0.002 0.000 0.198 516 E C 2.075 178.724 176.600 0.083 0.000 1.010 516 E CA 2.052 58.525 56.400 0.121 0.000 0.825 516 E CB -0.295 29.515 29.700 0.184 0.000 0.769 516 E HN 0.508 nan 8.360 nan 0.000 0.456 517 L N 0.716 121.987 121.223 0.080 0.000 2.011 517 L HA -0.249 4.090 4.340 -0.002 0.000 0.225 517 L C 2.200 179.097 176.870 0.044 0.000 1.084 517 L CA 2.732 57.607 54.840 0.057 0.000 0.791 517 L CB -1.275 40.814 42.059 0.050 0.000 0.898 517 L HN 0.310 nan 8.230 nan 0.000 0.440 518 G N -1.146 107.675 108.800 0.035 0.000 2.491 518 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 518 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 518 G C 1.627 176.542 174.900 0.026 0.000 1.180 518 G CA 1.151 46.265 45.100 0.024 0.000 0.774 518 G HN 0.487 nan 8.290 nan 0.000 0.562 519 K N 0.180 120.598 120.400 0.031 0.000 2.000 519 K HA -0.206 4.113 4.320 -0.002 0.000 0.218 519 K C 2.756 179.377 176.600 0.035 0.000 1.053 519 K CA 1.836 58.141 56.287 0.031 0.000 0.946 519 K CB -0.429 32.093 32.500 0.036 0.000 0.723 519 K HN 0.417 nan 8.250 nan 0.000 0.446 520 Q N 0.681 120.507 119.800 0.044 0.000 2.062 520 Q HA -0.197 4.142 4.340 -0.002 0.000 0.209 520 Q C 2.279 178.306 176.000 0.045 0.000 0.996 520 Q CA 1.632 57.462 55.803 0.044 0.000 0.859 520 Q CB -0.363 28.403 28.738 0.047 0.000 0.920 520 Q HN 0.354 nan 8.270 nan 0.000 0.415 521 L N -0.026 121.225 121.223 0.046 0.000 2.131 521 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 521 L C 2.502 179.398 176.870 0.043 0.000 1.092 521 L CA 0.765 55.638 54.840 0.055 0.000 0.759 521 L CB -0.724 41.364 42.059 0.049 0.000 0.903 521 L HN 0.240 nan 8.230 nan 0.000 0.435 522 A N 0.094 122.932 122.820 0.029 0.000 1.902 522 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 522 A C 2.292 179.892 177.584 0.026 0.000 1.181 522 A CA 1.272 53.321 52.037 0.019 0.000 0.623 522 A CB -0.237 18.771 19.000 0.013 0.000 0.818 522 A HN 0.182 nan 8.150 nan 0.000 0.443 523 K N 0.134 120.553 120.400 0.031 0.000 2.152 523 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 523 K C 1.807 178.431 176.600 0.041 0.000 1.048 523 K CA 1.642 57.949 56.287 0.032 0.000 0.933 523 K CB -0.322 32.197 32.500 0.031 0.000 0.721 523 K HN 0.387 nan 8.250 nan 0.000 0.447 524 K N 0.802 121.235 120.400 0.057 0.000 2.025 524 K HA 0.027 4.345 4.320 -0.002 0.000 0.207 524 K C 2.128 178.784 176.600 0.093 0.000 1.049 524 K CA 0.909 57.244 56.287 0.080 0.000 0.933 524 K CB -0.197 32.374 32.500 0.117 0.000 0.714 524 K HN 0.045 nan 8.250 nan 0.000 0.438 525 I N 0.916 121.532 120.570 0.078 0.000 2.439 525 I HA -0.225 3.943 4.170 -0.002 0.000 0.251 525 I C 1.842 177.979 176.117 0.034 0.000 1.139 525 I CA 1.006 62.336 61.300 0.050 0.000 1.438 525 I CB -0.236 37.749 38.000 -0.025 0.000 1.085 525 I HN 0.218 nan 8.210 nan 0.000 0.427 526 E N 1.433 121.649 120.200 0.027 0.000 2.048 526 E HA -0.237 4.111 4.350 -0.002 0.000 0.202 526 E C -0.548 176.066 176.600 0.023 0.000 1.021 526 E CA 1.730 58.142 56.400 0.020 0.000 0.825 526 E CB -1.473 28.237 29.700 0.018 0.000 0.756 526 E HN 0.459 nan 8.360 nan 0.000 0.454 527 P HA -0.146 nan 4.420 nan 0.000 0.220 527 P C 0.672 177.991 177.300 0.030 0.000 1.148 527 P CA 1.299 64.415 63.100 0.026 0.000 0.803 527 P CB 0.006 31.722 31.700 0.026 0.000 0.782 528 E N -0.419 119.807 120.200 0.043 0.000 2.338 528 E HA -0.035 4.314 4.350 -0.002 0.000 0.197 528 E C 2.020 178.641 176.600 0.035 0.000 1.007 528 E CA 0.374 56.804 56.400 0.052 0.000 0.849 528 E CB -0.397 29.359 29.700 0.094 0.000 0.774 528 E HN 0.308 nan 8.360 nan 0.000 0.506 529 L N 0.792 122.029 121.223 0.024 0.000 2.179 529 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 529 L C 0.665 177.542 176.870 0.011 0.000 1.096 529 L CA 0.323 55.172 54.840 0.015 0.000 0.779 529 L CB -0.054 42.010 42.059 0.009 0.000 0.922 529 L HN 0.000 nan 8.230 nan 0.000 0.443 530 D N 1.034 121.441 120.400 0.012 0.000 2.424 530 D HA 0.375 5.014 4.640 -0.002 0.000 0.244 530 D C 0.575 176.879 176.300 0.008 0.000 1.134 530 D CA 1.154 55.159 54.000 0.008 0.000 0.881 530 D CB 1.128 41.933 40.800 0.009 0.000 1.191 530 D HN 0.246 nan 8.370 nan 0.000 0.445 531 G N 0.864 109.666 108.800 0.004 0.000 2.663 531 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.686 531 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.686 531 G C 0.577 175.478 174.900 0.001 0.000 1.288 531 G CA 0.011 45.112 45.100 0.003 0.000 0.836 531 G HN 0.438 nan 8.290 nan 0.000 0.584 532 S N -0.471 115.229 115.700 -0.000 0.000 2.524 532 S HA 0.579 5.048 4.470 -0.002 0.000 0.216 532 S C 1.426 176.027 174.600 0.002 0.000 0.987 532 S CA 1.406 59.605 58.200 -0.003 0.000 0.909 532 S CB 0.357 63.554 63.200 -0.005 0.000 0.781 532 S HN 2.262 nan 8.310 nan 0.000 0.521 533 A N 2.670 125.494 122.820 0.007 0.000 2.462 533 A HA 0.334 4.653 4.320 -0.002 0.000 0.243 533 A C 0.594 178.189 177.584 0.017 0.000 1.076 533 A CA -0.370 51.674 52.037 0.011 0.000 0.773 533 A CB 0.139 19.146 19.000 0.013 0.000 1.010 533 A HN 0.422 nan 8.150 nan 0.000 0.493 534 Q N 0.336 120.147 119.800 0.019 0.000 2.454 534 Q HA 0.288 4.626 4.340 -0.002 0.000 0.247 534 Q C -0.474 175.548 176.000 0.036 0.000 1.028 534 Q CA 0.079 55.898 55.803 0.028 0.000 0.910 534 Q CB 0.869 29.623 28.738 0.027 0.000 1.276 534 Q HN 0.457 nan 8.270 nan 0.000 0.489 535 V N 1.114 121.057 119.914 0.050 0.000 2.495 535 V HA 0.310 4.429 4.120 -0.002 0.000 0.298 535 V C 0.644 176.785 176.094 0.078 0.000 1.031 535 V CA -0.156 62.187 62.300 0.071 0.000 0.871 535 V CB 1.726 33.608 31.823 0.097 0.000 0.988 535 V HN 1.043 nan 8.190 nan 0.000 0.432 536 T N -1.881 112.714 114.554 0.068 0.000 3.262 536 T HA 0.024 4.373 4.350 -0.002 0.000 0.300 536 T C 1.071 175.791 174.700 0.033 0.000 0.959 536 T CA 0.470 62.602 62.100 0.053 0.000 0.936 536 T CB 0.141 69.026 68.868 0.029 0.000 1.169 536 T HN 0.625 nan 8.240 nan 0.000 0.532 537 S N 0.476 116.188 115.700 0.021 0.000 2.631 537 S HA 0.228 4.697 4.470 -0.002 0.000 0.217 537 S C 0.500 174.917 174.600 -0.305 0.000 0.958 537 S CA -0.501 57.624 58.200 -0.125 0.000 0.920 537 S CB -0.534 62.559 63.200 -0.178 0.000 0.776 537 S HN 0.676 nan 8.310 nan 0.000 0.517 538 H N 1.307 120.381 119.070 0.007 0.000 3.160 538 H HA 0.329 4.883 4.556 -0.002 0.000 0.297 538 H C -0.475 174.855 175.328 0.004 0.000 1.605 538 H CA -0.618 55.434 56.048 0.005 0.000 1.418 538 H CB 0.298 30.063 29.762 0.006 0.000 1.846 538 H HN 0.394 nan 8.280 nan 0.000 0.754 539 D N -0.096 120.399 120.400 0.158 0.000 2.378 539 D HA 0.036 4.674 4.640 -0.002 0.000 0.238 539 D C 0.835 177.178 176.300 0.072 0.000 1.180 539 D CA -0.041 54.006 54.000 0.079 0.000 0.895 539 D CB 1.231 42.065 40.800 0.057 0.000 1.192 539 D HN 0.543 nan 8.370 nan 0.000 0.438 540 A N 1.604 124.449 122.820 0.042 0.000 2.070 540 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 540 A C 2.276 179.873 177.584 0.021 0.000 1.159 540 A CA 1.765 53.822 52.037 0.033 0.000 0.656 540 A CB -0.576 18.436 19.000 0.020 0.000 0.800 540 A HN 0.631 nan 8.150 nan 0.000 0.453 541 S N -0.749 114.958 115.700 0.011 0.000 2.335 541 S HA -0.138 4.330 4.470 -0.002 0.000 0.217 541 S C 2.097 176.689 174.600 -0.015 0.000 1.032 541 S CA 2.148 60.343 58.200 -0.008 0.000 0.985 541 S CB -0.738 62.452 63.200 -0.017 0.000 0.896 541 S HN 0.575 nan 8.310 nan 0.000 0.445 542 T N 3.169 117.711 114.554 -0.021 0.000 2.665 542 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 542 T C 1.736 176.408 174.700 -0.047 0.000 1.035 542 T CA 1.736 63.792 62.100 -0.072 0.000 1.151 542 T CB -0.713 68.064 68.868 -0.151 0.000 0.862 542 T HN 0.435 nan 8.240 nan 0.000 0.438 543 N N 1.081 119.793 118.700 0.020 0.000 2.058 543 N HA -0.049 4.690 4.740 -0.002 0.000 0.191 543 N C 2.296 177.830 175.510 0.040 0.000 1.037 543 N CA 1.483 54.562 53.050 0.049 0.000 0.848 543 N CB -1.148 37.383 38.487 0.074 0.000 1.021 543 N HN 0.490 nan 8.380 nan 0.000 0.422 544 G N 1.843 110.663 108.800 0.033 0.000 2.476 544 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 544 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 544 G C 1.734 176.668 174.900 0.058 0.000 1.164 544 G CA 0.675 45.798 45.100 0.039 0.000 0.768 544 G HN 0.233 nan 8.290 nan 0.000 0.560 545 L N -0.023 121.214 121.223 0.024 0.000 2.012 545 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 545 L C 2.903 179.828 176.870 0.092 0.000 1.073 545 L CA 0.869 55.732 54.840 0.038 0.000 0.748 545 L CB -0.331 41.722 42.059 -0.010 0.000 0.891 545 L HN 0.210 nan 8.230 nan 0.000 0.431 546 I N -0.124 120.473 120.570 0.045 0.000 2.226 546 I HA -0.290 3.878 4.170 -0.002 0.000 0.245 546 I C 2.097 178.253 176.117 0.065 0.000 1.100 546 I CA 1.074 62.399 61.300 0.040 0.000 1.374 546 I CB -0.365 37.641 38.000 0.011 0.000 1.057 546 I HN 0.365 nan 8.210 nan 0.000 0.413 547 N N 0.547 119.295 118.700 0.080 0.000 2.270 547 N HA -0.178 4.560 4.740 -0.002 0.000 0.181 547 N C 1.711 177.282 175.510 0.101 0.000 1.016 547 N CA 1.143 54.238 53.050 0.075 0.000 0.870 547 N CB -0.424 38.105 38.487 0.070 0.000 0.979 547 N HN 0.305 nan 8.380 nan 0.000 0.431 548 F N 1.437 121.384 119.950 -0.006 0.000 2.186 548 F HA 0.066 4.592 4.527 -0.002 0.000 0.299 548 F C 1.998 177.794 175.800 -0.007 0.000 1.090 548 F CA 0.719 58.716 58.000 -0.006 0.000 1.307 548 F CB -0.082 38.913 39.000 -0.008 0.000 1.019 548 F HN -0.105 nan 8.300 nan 0.000 0.489 549 I N 0.477 121.106 120.570 0.098 0.000 2.142 549 I HA -0.322 3.847 4.170 -0.002 0.000 0.240 549 I C 2.354 178.423 176.117 -0.080 0.000 1.078 549 I CA 1.482 62.782 61.300 -0.001 0.000 1.343 549 I CB -0.481 37.551 38.000 0.054 0.000 1.046 549 I HN 0.050 nan 8.210 nan 0.000 0.405 550 K N 0.256 120.630 120.400 -0.044 0.000 2.044 550 K HA -0.299 4.020 4.320 -0.002 0.000 0.210 550 K C 2.138 178.685 176.600 -0.087 0.000 1.049 550 K CA 1.785 58.042 56.287 -0.049 0.000 0.927 550 K CB -0.349 32.139 32.500 -0.019 0.000 0.713 550 K HN 0.405 nan 8.250 nan 0.000 0.443 551 Q N 0.749 120.477 119.800 -0.121 0.000 2.030 551 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 551 Q C 2.050 177.922 176.000 -0.213 0.000 0.986 551 Q CA 1.431 57.144 55.803 -0.150 0.000 0.843 551 Q CB 0.146 28.788 28.738 -0.159 0.000 0.904 551 Q HN 0.250 nan 8.270 nan 0.000 0.420 552 Q N 0.121 119.707 119.800 -0.357 0.000 2.369 552 Q HA -0.099 4.240 4.340 -0.002 0.000 0.206 552 Q C 1.840 177.730 176.000 -0.183 0.000 0.963 552 Q CA 0.789 56.386 55.803 -0.342 0.000 0.894 552 Q CB -0.189 28.205 28.738 -0.573 0.000 0.965 552 Q HN 0.353 nan 8.270 nan 0.000 0.475 553 R N 0.918 121.335 120.500 -0.139 0.000 2.159 553 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 553 R C 1.167 177.428 176.300 -0.065 0.000 1.131 553 R CA 1.061 57.113 56.100 -0.080 0.000 0.982 553 R CB 0.334 30.599 30.300 -0.058 0.000 0.868 553 R HN 0.107 nan 8.270 nan 0.000 0.453 554 E N -0.241 119.915 120.200 -0.074 0.000 2.447 554 E HA 0.104 4.452 4.350 -0.002 0.000 0.195 554 E C 0.105 176.673 176.600 -0.053 0.000 1.028 554 E CA 0.387 56.754 56.400 -0.055 0.000 0.876 554 E CB 0.380 30.049 29.700 -0.051 0.000 0.885 554 E HN 0.315 nan 8.360 nan 0.000 0.500 555 A N 1.883 124.662 122.820 -0.068 0.000 2.462 555 A HA 0.256 4.575 4.320 -0.002 0.000 0.243 555 A C 0.114 177.675 177.584 -0.037 0.000 1.076 555 A CA -0.096 51.907 52.037 -0.056 0.000 0.773 555 A CB 0.148 19.104 19.000 -0.073 0.000 1.010 555 A HN -0.007 nan 8.150 nan 0.000 0.493 556 R N 1.099 121.584 120.500 -0.026 0.000 2.229 556 R HA 0.498 4.837 4.340 -0.002 0.000 0.332 556 R C -0.288 176.005 176.300 -0.012 0.000 0.989 556 R CA -0.329 55.761 56.100 -0.017 0.000 0.842 556 R CB 1.249 31.542 30.300 -0.013 0.000 1.119 556 R HN 0.716 nan 8.270 nan 0.000 0.456 557 V N 0.000 119.909 119.914 -0.009 0.000 2.409 557 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 557 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 557 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 557 V HN 0.000 nan 8.190 nan 0.000 0.556