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 1ja1_1_A DATA FIRST_RESID 63 DATA SEQUENCE PVKESSFVEK MKKTGRNIIV FYGSQTGTAE EFANRLSKDA HRYGMRGMSA DATA SEQUENCE DPEEYDLADL SSLPEIDKSL VVFCMATYGE GDPTDNAQDF YDWLQETDVD DATA SEQUENCE LTGVKFAVFG LGNKTYEHFN AMGKYVDQRL EQLGAQRIFE LGLGDDDGNL DATA SEQUENCE EEDFITWREQ FWPAVCEFFG VEATGEESSI RQYELVVHED MDVAKVYTGE DATA SEQUENCE MGRLKSYENQ KPPFDAKNPF LAAVTANRKL NQGTERHLMH LELDISDSKI DATA SEQUENCE RYESGDHVAV YPANDSALVN QIGEILGADL DVIMSLNNLD EESNKKHPFP DATA SEQUENCE CPTTYRTALT YYLDITNPPR TNVLYELAQY ASEPSEQEHL HKMASSSGEG DATA SEQUENCE KELYLSWVVE ARRHILAILQ DYPSLRPPID HLCELLPRLQ ARYYAIASSS DATA SEQUENCE KVHPNSVHIC AVAVEYEAKS GRVNKGVATS WLRAKEPAGE NGGRALVPMF DATA SEQUENCE VRKSQFRLPF KSTTPVIMVG PGTGIAPFMG FIQERAWLRE QGKEVGETLL DATA SEQUENCE YYGCRRSDED YLYREELARF HKDGALTQLN VAFSREQAHK VYVQHLLKRD DATA SEQUENCE REHLWKLIHE GGAHIYVAGD ARNMAKDVQN TFYDIVAEFG PMEHTQAVDY DATA SEQUENCE VKKLMTKGRY SLNVWS 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 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P C 0.000 177.291 177.300 -0.016 0.000 1.155 63 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 63 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 64 V N 2.036 121.933 119.914 -0.027 0.000 2.432 64 V HA 0.289 4.442 4.120 0.055 0.000 0.275 64 V C 0.675 176.734 176.094 -0.058 0.000 1.043 64 V CA -0.581 61.700 62.300 -0.031 0.000 0.925 64 V CB 1.176 32.983 31.823 -0.027 0.000 0.985 64 V HN 0.425 nan 8.190 nan 0.000 0.466 65 K N 3.514 123.881 120.400 -0.056 0.000 2.295 65 K HA 0.306 4.659 4.320 0.055 0.000 0.270 65 K C 0.212 176.741 176.600 -0.119 0.000 1.011 65 K CA -0.369 55.862 56.287 -0.094 0.000 0.953 65 K CB 0.785 33.260 32.500 -0.042 0.000 0.956 65 K HN 0.569 nan 8.250 nan 0.000 0.477 66 E N 0.783 120.835 120.200 -0.246 0.000 2.369 66 E HA 0.077 4.460 4.350 0.055 0.000 0.255 66 E C 0.174 176.760 176.600 -0.023 0.000 1.172 66 E CA -0.165 56.111 56.400 -0.206 0.000 0.932 66 E CB 0.738 30.147 29.700 -0.484 0.000 1.040 66 E HN 0.626 nan 8.360 nan 0.000 0.454 67 S N -0.048 115.687 115.700 0.059 0.000 2.614 67 S HA 0.058 4.561 4.470 0.055 0.000 0.265 67 S C 0.468 175.191 174.600 0.205 0.000 1.303 67 S CA -0.651 57.607 58.200 0.097 0.000 1.000 67 S CB 0.891 64.127 63.200 0.060 0.000 0.935 67 S HN 0.432 nan 8.310 nan 0.000 0.551 68 S N 0.879 116.646 115.700 0.110 0.000 3.332 68 S HA -0.120 4.383 4.470 0.055 0.000 0.395 68 S C 0.839 175.459 174.600 0.034 0.000 1.180 68 S CA 0.034 58.245 58.200 0.018 0.000 0.985 68 S CB -1.044 62.096 63.200 -0.101 0.000 0.694 68 S HN 0.790 nan 8.310 nan 0.000 0.502 69 F N 4.328 124.287 119.950 0.015 0.000 2.293 69 F HA 0.079 4.640 4.527 0.055 0.000 0.300 69 F C 1.740 177.476 175.800 -0.107 0.000 1.086 69 F CA 0.677 58.558 58.000 -0.198 0.000 1.375 69 F CB -0.887 37.741 39.000 -0.620 0.000 1.045 69 F HN 0.402 nan 8.300 nan 0.000 0.516 70 V N 0.904 120.464 119.914 -0.590 0.000 2.358 70 V HA -0.204 3.949 4.120 0.055 0.000 0.246 70 V C 2.572 178.586 176.094 -0.132 0.000 1.047 70 V CA 2.067 64.172 62.300 -0.325 0.000 1.035 70 V CB -0.587 30.989 31.823 -0.412 0.000 0.658 70 V HN 0.292 nan 8.190 nan 0.000 0.452 71 E N 0.348 120.477 120.200 -0.119 0.000 2.106 71 E HA -0.183 4.200 4.350 0.055 0.000 0.192 71 E C 2.255 178.847 176.600 -0.013 0.000 0.984 71 E CA 1.037 57.407 56.400 -0.050 0.000 0.806 71 E CB -0.222 29.457 29.700 -0.035 0.000 0.750 71 E HN 0.606 nan 8.360 nan 0.000 0.458 72 K N 0.216 120.624 120.400 0.013 0.000 2.063 72 K HA -0.076 4.277 4.320 0.055 0.000 0.208 72 K C 2.325 178.935 176.600 0.016 0.000 1.048 72 K CA 1.356 57.664 56.287 0.035 0.000 0.928 72 K CB -0.216 32.331 32.500 0.078 0.000 0.713 72 K HN 0.110 nan 8.250 nan 0.000 0.442 73 M N 0.988 120.595 119.600 0.013 0.000 2.108 73 M HA -0.197 4.316 4.480 0.055 0.000 0.261 73 M C 2.077 178.376 176.300 -0.001 0.000 1.066 73 M CA 1.701 57.005 55.300 0.008 0.000 1.107 73 M CB -0.260 32.353 32.600 0.022 0.000 1.356 73 M HN 0.063 nan 8.290 nan 0.000 0.406 74 K N 0.160 120.555 120.400 -0.008 0.000 2.002 74 K HA -0.132 4.221 4.320 0.055 0.000 0.209 74 K C 1.984 178.580 176.600 -0.006 0.000 1.048 74 K CA 1.090 57.371 56.287 -0.010 0.000 0.930 74 K CB -0.184 32.307 32.500 -0.015 0.000 0.714 74 K HN 0.178 nan 8.250 nan 0.000 0.438 75 K N 0.343 120.741 120.400 -0.004 0.000 2.280 75 K HA -0.087 4.266 4.320 0.055 0.000 0.202 75 K C 1.848 178.447 176.600 -0.002 0.000 1.047 75 K CA 1.575 57.862 56.287 -0.001 0.000 0.942 75 K CB -0.237 32.264 32.500 0.002 0.000 0.739 75 K HN 0.395 nan 8.250 nan 0.000 0.457 76 T N -3.440 111.113 114.554 -0.001 0.000 3.129 76 T HA 0.298 4.681 4.350 0.055 0.000 0.267 76 T C 1.039 175.736 174.700 -0.004 0.000 1.018 76 T CA 0.314 62.412 62.100 -0.004 0.000 0.903 76 T CB 0.404 69.270 68.868 -0.004 0.000 1.067 76 T HN 0.257 nan 8.240 nan 0.000 0.549 77 G N 2.081 110.879 108.800 -0.004 0.000 2.198 77 G HA2 -0.275 3.718 3.960 0.055 0.000 0.260 77 G HA3 -0.275 3.718 3.960 0.055 0.000 0.260 77 G C -0.024 174.874 174.900 -0.003 0.000 1.025 77 G CA -0.174 44.923 45.100 -0.005 0.000 0.769 77 G HN 0.684 nan 8.290 nan 0.000 0.507 78 R N -0.012 120.487 120.500 -0.003 0.000 2.368 78 R HA 0.415 4.788 4.340 0.055 0.000 0.302 78 R C 1.227 177.524 176.300 -0.004 0.000 1.002 78 R CA -0.162 55.938 56.100 0.000 0.000 0.929 78 R CB 0.576 30.873 30.300 -0.003 0.000 1.073 78 R HN 0.390 nan 8.270 nan 0.000 0.464 79 N N 3.036 121.732 118.700 -0.006 0.000 2.273 79 N HA 0.029 4.802 4.740 0.055 0.000 0.192 79 N C 0.326 175.833 175.510 -0.005 0.000 1.132 79 N CA 0.167 53.200 53.050 -0.028 0.000 0.887 79 N CB 0.988 39.425 38.487 -0.084 0.000 1.048 79 N HN 0.449 nan 8.380 nan 0.000 0.490 80 I N 0.545 121.131 120.570 0.027 0.000 2.545 80 I HA 0.513 4.716 4.170 0.055 0.000 0.292 80 I C -1.532 174.579 176.117 -0.010 0.000 1.040 80 I CA -1.153 60.177 61.300 0.051 0.000 1.068 80 I CB 2.460 40.550 38.000 0.149 0.000 1.251 80 I HN -0.074 nan 8.210 nan 0.000 0.424 81 I N 7.610 128.125 120.570 -0.092 0.000 2.545 81 I HA 0.538 4.741 4.170 0.055 0.000 0.292 81 I C -1.602 174.264 176.117 -0.418 0.000 1.040 81 I CA -0.623 60.493 61.300 -0.308 0.000 1.068 81 I CB 1.913 39.627 38.000 -0.477 0.000 1.251 81 I HN 0.317 nan 8.210 nan 0.000 0.424 82 V N 7.726 127.373 119.914 -0.445 0.000 2.407 82 V HA 0.421 4.574 4.120 0.055 0.000 0.291 82 V C -0.600 175.237 176.094 -0.430 0.000 1.018 82 V CA -0.425 61.681 62.300 -0.323 0.000 0.842 82 V CB 1.253 33.046 31.823 -0.051 0.000 0.996 82 V HN 0.464 nan 8.190 nan 0.000 0.426 83 F N 4.627 124.393 119.950 -0.307 0.000 2.379 83 F HA 0.656 5.216 4.527 0.055 0.000 0.332 83 F C 0.028 175.840 175.800 0.021 0.000 1.096 83 F CA -0.585 57.261 58.000 -0.256 0.000 1.105 83 F CB 1.277 40.053 39.000 -0.373 0.000 1.189 83 F HN 0.579 nan 8.300 nan 0.000 0.515 84 Y N -0.647 119.780 120.300 0.212 0.000 2.391 84 Y HA 0.760 5.343 4.550 0.055 0.000 0.341 84 Y C -0.189 175.813 175.900 0.170 0.000 0.965 84 Y CA -2.025 56.178 58.100 0.172 0.000 1.067 84 Y CB 1.266 39.783 38.460 0.096 0.000 1.199 84 Y HN 0.698 nan 8.280 nan 0.000 0.450 85 G N 1.982 110.958 108.800 0.294 0.000 2.800 85 G HA2 0.432 4.425 3.960 0.055 0.000 0.340 85 G HA3 0.432 4.425 3.960 0.055 0.000 0.340 85 G C -1.101 173.916 174.900 0.196 0.000 1.089 85 G CA -0.545 44.677 45.100 0.203 0.000 1.144 85 G HN 0.674 nan 8.290 nan 0.000 0.461 86 S N 1.361 117.196 115.700 0.225 0.000 2.536 86 S HA 0.464 4.967 4.470 0.055 0.000 0.298 86 S C 0.571 175.208 174.600 0.061 0.000 1.083 86 S CA -0.572 57.712 58.200 0.139 0.000 0.995 86 S CB 2.380 65.664 63.200 0.141 0.000 1.058 86 S HN 0.560 nan 8.310 nan 0.000 0.488 87 Q N 1.415 121.208 119.800 -0.012 0.000 2.548 87 Q HA 0.182 4.555 4.340 0.055 0.000 0.230 87 Q C 1.087 177.068 176.000 -0.031 0.000 0.899 87 Q CA 0.876 56.621 55.803 -0.097 0.000 0.936 87 Q CB 0.408 28.957 28.738 -0.315 0.000 1.114 87 Q HN 0.803 nan 8.270 nan 0.000 0.606 88 T N -3.317 111.232 114.554 -0.009 0.000 3.214 88 T HA 0.454 4.837 4.350 0.055 0.000 0.264 88 T C 1.008 175.704 174.700 -0.006 0.000 1.012 88 T CA 0.206 62.319 62.100 0.022 0.000 0.901 88 T CB 0.768 69.658 68.868 0.038 0.000 1.070 88 T HN 0.478 nan 8.240 nan 0.000 0.561 89 G N 1.068 109.850 108.800 -0.030 0.000 2.179 89 G HA2 -0.357 3.636 3.960 0.055 0.000 0.260 89 G HA3 -0.357 3.636 3.960 0.055 0.000 0.260 89 G C 0.951 175.739 174.900 -0.187 0.000 0.977 89 G CA 0.610 45.655 45.100 -0.092 0.000 0.641 89 G HN 0.541 nan 8.290 nan 0.000 0.533 90 T N 0.774 115.210 114.554 -0.196 0.000 2.737 90 T HA 0.163 4.546 4.350 0.055 0.000 0.265 90 T C 2.774 177.151 174.700 -0.539 0.000 1.038 90 T CA 2.408 64.274 62.100 -0.391 0.000 1.144 90 T CB -0.396 68.316 68.868 -0.260 0.000 0.866 90 T HN 1.167 nan 8.240 nan 0.000 0.434 91 A N 1.217 123.916 122.820 -0.202 0.000 1.930 91 A HA -0.068 4.285 4.320 0.055 0.000 0.217 91 A C 2.201 179.750 177.584 -0.058 0.000 1.175 91 A CA 1.738 53.769 52.037 -0.010 0.000 0.627 91 A CB -0.569 18.525 19.000 0.156 0.000 0.815 91 A HN 0.626 nan 8.150 nan 0.000 0.443 92 E N -0.309 119.765 120.200 -0.210 0.000 2.077 92 E HA -0.269 4.114 4.350 0.055 0.000 0.193 92 E C 1.927 178.270 176.600 -0.428 0.000 0.989 92 E CA 1.516 57.552 56.400 -0.607 0.000 0.800 92 E CB -0.107 29.145 29.700 -0.747 0.000 0.746 92 E HN 0.525 nan 8.360 nan 0.000 0.452 93 E N -0.128 119.867 120.200 -0.341 0.000 2.106 93 E HA -0.146 4.237 4.350 0.055 0.000 0.192 93 E C 1.598 178.098 176.600 -0.168 0.000 0.984 93 E CA 1.041 57.286 56.400 -0.258 0.000 0.806 93 E CB -0.331 29.195 29.700 -0.290 0.000 0.750 93 E HN 0.283 nan 8.360 nan 0.000 0.458 94 F N 0.543 120.297 119.950 -0.326 0.000 2.186 94 F HA 0.049 4.610 4.527 0.056 0.000 0.299 94 F C 2.326 178.006 175.800 -0.201 0.000 1.090 94 F CA 0.869 58.522 58.000 -0.578 0.000 1.307 94 F CB -1.315 37.181 39.000 -0.840 0.000 1.019 94 F HN 0.141 nan 8.300 nan 0.000 0.489 95 A N 0.432 123.310 122.820 0.097 0.000 1.877 95 A HA -0.198 4.155 4.320 0.055 0.000 0.216 95 A C 2.210 179.862 177.584 0.113 0.000 1.186 95 A CA 1.850 53.968 52.037 0.135 0.000 0.620 95 A CB -0.804 18.318 19.000 0.204 0.000 0.822 95 A HN 0.346 nan 8.150 nan 0.000 0.443 96 N N -0.234 118.490 118.700 0.040 0.000 2.166 96 N HA -0.130 4.643 4.740 0.055 0.000 0.186 96 N C 1.860 177.440 175.510 0.117 0.000 1.019 96 N CA 1.309 54.390 53.050 0.051 0.000 0.856 96 N CB -0.384 38.102 38.487 -0.001 0.000 0.993 96 N HN 0.531 nan 8.380 nan 0.000 0.426 97 R N 0.725 121.320 120.500 0.158 0.000 2.073 97 R HA 0.036 4.409 4.340 0.055 0.000 0.234 97 R C 2.378 178.877 176.300 0.333 0.000 1.134 97 R CA 0.786 57.031 56.100 0.242 0.000 0.952 97 R CB -0.364 30.129 30.300 0.322 0.000 0.850 97 R HN 0.186 nan 8.270 nan 0.000 0.433 98 L N -0.091 121.373 121.223 0.402 0.000 2.046 98 L HA -0.174 4.199 4.340 0.055 0.000 0.208 98 L C 2.659 179.814 176.870 0.475 0.000 1.077 98 L CA 1.160 56.307 54.840 0.511 0.000 0.747 98 L CB -0.492 41.791 42.059 0.374 0.000 0.896 98 L HN 0.234 nan 8.230 nan 0.000 0.432 99 S N -0.021 115.847 115.700 0.281 0.000 2.368 99 S HA -0.200 4.303 4.470 0.055 0.000 0.225 99 S C 1.992 176.693 174.600 0.169 0.000 1.030 99 S CA 1.428 59.749 58.200 0.201 0.000 0.999 99 S CB -0.011 63.248 63.200 0.099 0.000 0.844 99 S HN 0.330 nan 8.310 nan 0.000 0.459 100 K N 0.433 120.918 120.400 0.140 0.000 2.148 100 K HA -0.052 4.301 4.320 0.055 0.000 0.204 100 K C 1.738 178.376 176.600 0.063 0.000 1.050 100 K CA 1.339 57.675 56.287 0.081 0.000 0.942 100 K CB -0.216 32.324 32.500 0.066 0.000 0.724 100 K HN 0.348 nan 8.250 nan 0.000 0.446 101 D N 1.128 121.587 120.400 0.099 0.000 2.123 101 D HA -0.163 4.510 4.640 0.055 0.000 0.196 101 D C 1.850 177.943 176.300 -0.345 0.000 0.992 101 D CA 1.278 55.216 54.000 -0.104 0.000 0.833 101 D CB -0.268 40.542 40.800 0.016 0.000 0.954 101 D HN 0.179 nan 8.370 nan 0.000 0.455 102 A N 0.638 123.355 122.820 -0.173 0.000 1.940 102 A HA -0.325 4.028 4.320 0.055 0.000 0.221 102 A C 2.036 179.558 177.584 -0.105 0.000 1.190 102 A CA 2.412 54.367 52.037 -0.135 0.000 0.647 102 A CB -1.201 17.903 19.000 0.174 0.000 0.821 102 A HN 0.413 nan 8.150 nan 0.000 0.457 103 H N -0.185 118.798 119.070 -0.145 0.000 2.422 103 H HA -0.063 4.527 4.556 0.055 0.000 0.298 103 H C 1.907 177.091 175.328 -0.239 0.000 1.098 103 H CA 1.928 57.889 56.048 -0.145 0.000 1.315 103 H CB -0.113 29.582 29.762 -0.113 0.000 1.382 103 H HN 0.502 nan 8.280 nan 0.000 0.523 104 R N -0.833 119.418 120.500 -0.414 0.000 2.339 104 R HA -0.040 4.333 4.340 0.055 0.000 0.199 104 R C 0.054 175.749 176.300 -1.008 0.000 1.018 104 R CA 0.645 56.322 56.100 -0.706 0.000 1.036 104 R CB 0.194 30.002 30.300 -0.821 0.000 0.899 104 R HN 0.442 nan 8.270 nan 0.000 0.473 105 Y N -1.271 118.815 120.300 -0.356 0.000 2.721 105 Y HA 0.301 4.884 4.550 0.055 0.000 0.251 105 Y C 1.193 176.987 175.900 -0.176 0.000 1.136 105 Y CA -0.286 57.658 58.100 -0.260 0.000 1.142 105 Y CB 1.107 39.394 38.460 -0.289 0.000 1.212 105 Y HN 0.132 nan 8.280 nan 0.000 0.565 106 G N 0.294 109.011 108.800 -0.139 0.000 2.162 106 G HA2 -0.300 3.693 3.960 0.055 0.000 0.260 106 G HA3 -0.300 3.693 3.960 0.055 0.000 0.260 106 G C 0.183 175.049 174.900 -0.057 0.000 0.976 106 G CA 0.722 45.760 45.100 -0.103 0.000 0.655 106 G HN 0.318 nan 8.290 nan 0.000 0.533 107 M N -1.541 118.039 119.600 -0.033 0.000 2.872 107 M HA 0.745 5.258 4.480 0.055 0.000 0.290 107 M C 0.360 176.678 176.300 0.031 0.000 1.180 107 M CA -0.956 54.350 55.300 0.010 0.000 0.839 107 M CB 1.923 34.564 32.600 0.069 0.000 1.667 107 M HN 0.091 nan 8.290 nan 0.000 0.512 108 R N -0.278 120.253 120.500 0.051 0.000 2.548 108 R HA 0.639 5.012 4.340 0.055 0.000 0.280 108 R C -1.439 174.898 176.300 0.061 0.000 1.061 108 R CA -0.270 55.868 56.100 0.064 0.000 0.915 108 R CB 2.138 32.465 30.300 0.046 0.000 1.210 108 R HN 0.938 nan 8.270 nan 0.000 0.442 109 G N 2.711 111.553 108.800 0.070 0.000 3.042 109 G HA2 0.729 4.722 3.960 0.055 0.000 0.278 109 G HA3 0.729 4.722 3.960 0.055 0.000 0.278 109 G C -0.942 173.965 174.900 0.010 0.000 1.371 109 G CA -0.903 44.230 45.100 0.056 0.000 1.009 109 G HN 0.588 nan 8.290 nan 0.000 0.523 110 M N -0.708 118.873 119.600 -0.031 0.000 2.465 110 M HA 0.673 5.186 4.480 0.055 0.000 0.284 110 M C -0.727 175.506 176.300 -0.111 0.000 1.212 110 M CA -0.866 54.397 55.300 -0.062 0.000 0.910 110 M CB 2.340 34.890 32.600 -0.083 0.000 1.725 110 M HN 0.618 nan 8.290 nan 0.000 0.477 111 S N 1.385 117.051 115.700 -0.056 0.000 2.608 111 S HA 1.008 5.511 4.470 0.055 0.000 0.291 111 S C -0.505 174.073 174.600 -0.037 0.000 1.146 111 S CA -0.313 57.873 58.200 -0.024 0.000 1.043 111 S CB 1.885 65.152 63.200 0.112 0.000 1.037 111 S HN 1.310 nan 8.310 nan 0.000 0.520 112 A N 1.009 123.736 122.820 -0.156 0.000 2.574 112 A HA 0.615 4.968 4.320 0.055 0.000 0.297 112 A C -1.465 175.872 177.584 -0.413 0.000 1.062 112 A CA -0.730 51.191 52.037 -0.193 0.000 0.686 112 A CB 1.450 20.165 19.000 -0.476 0.000 1.285 112 A HN 0.803 nan 8.150 nan 0.000 0.403 113 D N 2.689 122.925 120.400 -0.273 0.000 2.316 113 D HA 0.306 4.979 4.640 0.055 0.000 0.245 113 D C -1.315 174.989 176.300 0.007 0.000 1.171 113 D CA -1.753 51.975 54.000 -0.453 0.000 0.856 113 D CB 1.445 42.145 40.800 -0.166 0.000 1.090 113 D HN 0.193 nan 8.370 nan 0.000 0.476 114 P HA -0.172 nan 4.420 nan 0.000 0.219 114 P C 1.067 178.360 177.300 -0.013 0.000 1.146 114 P CA 0.839 63.901 63.100 -0.064 0.000 0.808 114 P CB 0.425 31.943 31.700 -0.304 0.000 0.779 115 E N 0.649 120.847 120.200 -0.003 0.000 2.204 115 E HA -0.159 4.224 4.350 0.055 0.000 0.194 115 E C 1.432 178.016 176.600 -0.028 0.000 0.989 115 E CA 0.721 57.124 56.400 0.005 0.000 0.824 115 E CB -0.114 29.593 29.700 0.011 0.000 0.756 115 E HN 0.379 nan 8.360 nan 0.000 0.477 116 E N -0.934 119.224 120.200 -0.070 0.000 2.489 116 E HA 0.006 4.389 4.350 0.055 0.000 0.193 116 E C -0.545 175.779 176.600 -0.461 0.000 1.057 116 E CA 0.135 56.375 56.400 -0.267 0.000 0.866 116 E CB 0.299 29.768 29.700 -0.385 0.000 0.916 116 E HN 0.238 nan 8.360 nan 0.000 0.500 117 Y N -0.385 119.923 120.300 0.014 0.000 2.634 117 Y HA 0.276 4.859 4.550 0.055 0.000 0.340 117 Y C -0.415 175.475 175.900 -0.017 0.000 1.058 117 Y CA -1.558 56.576 58.100 0.056 0.000 1.081 117 Y CB 1.278 39.842 38.460 0.173 0.000 1.295 117 Y HN -0.248 nan 8.280 nan 0.000 0.487 118 D N 1.007 121.533 120.400 0.210 0.000 2.427 118 D HA 0.199 4.872 4.640 0.055 0.000 0.226 118 D C 0.191 176.457 176.300 -0.056 0.000 1.076 118 D CA -0.153 53.843 54.000 -0.007 0.000 0.849 118 D CB 0.919 41.715 40.800 -0.007 0.000 1.052 118 D HN 0.424 nan 8.370 nan 0.000 0.515 119 L N 3.119 124.127 121.223 -0.357 0.000 2.549 119 L HA 0.020 4.393 4.340 0.055 0.000 0.229 119 L C 1.992 178.468 176.870 -0.655 0.000 1.158 119 L CA 0.712 55.267 54.840 -0.476 0.000 0.842 119 L CB -1.282 40.358 42.059 -0.698 0.000 0.952 119 L HN 0.532 nan 8.230 nan 0.000 0.452 120 A N -0.579 121.789 122.820 -0.753 0.000 2.070 120 A HA -0.174 4.179 4.320 0.055 0.000 0.220 120 A C 1.717 179.277 177.584 -0.040 0.000 1.159 120 A CA 1.159 53.015 52.037 -0.301 0.000 0.656 120 A CB -0.273 18.719 19.000 -0.013 0.000 0.800 120 A HN 0.327 nan 8.150 nan 0.000 0.453 121 D N -0.090 120.259 120.400 -0.085 0.000 2.392 121 D HA -0.028 4.645 4.640 0.055 0.000 0.228 121 D C 1.593 177.818 176.300 -0.125 0.000 1.003 121 D CA 0.337 54.230 54.000 -0.178 0.000 0.917 121 D CB -0.132 40.391 40.800 -0.463 0.000 0.890 121 D HN 0.477 nan 8.370 nan 0.000 0.532 122 L N 0.285 121.593 121.223 0.142 0.000 2.187 122 L HA -0.177 4.196 4.340 0.055 0.000 0.213 122 L C 2.424 179.401 176.870 0.177 0.000 1.100 122 L CA 0.728 55.740 54.840 0.287 0.000 0.765 122 L CB -0.316 41.941 42.059 0.329 0.000 0.904 122 L HN -0.018 nan 8.230 nan 0.000 0.437 123 S N -1.052 114.731 115.700 0.138 0.000 2.442 123 S HA -0.145 4.358 4.470 0.055 0.000 0.236 123 S C 1.965 176.605 174.600 0.067 0.000 1.007 123 S CA 1.600 59.872 58.200 0.119 0.000 0.965 123 S CB -0.017 63.255 63.200 0.121 0.000 0.773 123 S HN 0.440 nan 8.310 nan 0.000 0.504 124 S N 0.852 116.557 115.700 0.009 0.000 2.548 124 S HA 0.204 4.707 4.470 0.055 0.000 0.215 124 S C 1.331 175.925 174.600 -0.009 0.000 0.976 124 S CA -0.045 58.141 58.200 -0.023 0.000 0.908 124 S CB -0.036 63.108 63.200 -0.092 0.000 0.781 124 S HN 0.414 nan 8.310 nan 0.000 0.519 125 L N 3.051 124.293 121.223 0.032 0.000 2.081 125 L HA -0.007 4.366 4.340 0.055 0.000 0.212 125 L C -1.422 175.501 176.870 0.088 0.000 1.080 125 L CA 1.818 56.708 54.840 0.083 0.000 0.754 125 L CB -1.428 40.744 42.059 0.188 0.000 0.893 125 L HN 0.113 nan 8.230 nan 0.000 0.433 126 P HA -0.145 nan 4.420 nan 0.000 0.226 126 P C 0.990 178.333 177.300 0.071 0.000 1.146 126 P CA 1.134 64.295 63.100 0.102 0.000 0.773 126 P CB -0.059 31.706 31.700 0.108 0.000 0.772 127 E N -0.895 119.333 120.200 0.046 0.000 2.418 127 E HA -0.005 4.378 4.350 0.055 0.000 0.197 127 E C 0.516 177.130 176.600 0.022 0.000 1.026 127 E CA 0.270 56.687 56.400 0.028 0.000 0.862 127 E CB -0.081 29.625 29.700 0.009 0.000 0.799 127 E HN 0.338 nan 8.360 nan 0.000 0.518 128 I N 2.260 122.845 120.570 0.025 0.000 2.336 128 I HA 0.088 4.291 4.170 0.055 0.000 0.292 128 I C -0.142 175.981 176.117 0.011 0.000 0.991 128 I CA -0.833 60.474 61.300 0.011 0.000 1.227 128 I CB 1.162 39.165 38.000 0.006 0.000 1.366 128 I HN -0.174 nan 8.210 nan 0.000 0.466 129 D N 7.138 127.537 120.400 -0.003 0.000 2.455 129 D HA 0.025 4.698 4.640 0.055 0.000 0.241 129 D C 0.468 176.713 176.300 -0.093 0.000 1.138 129 D CA 0.254 54.250 54.000 -0.008 0.000 0.877 129 D CB 0.585 41.383 40.800 -0.004 0.000 1.187 129 D HN 0.436 nan 8.370 nan 0.000 0.451 130 K N -0.422 119.909 120.400 -0.116 0.000 3.016 130 K HA -0.181 4.172 4.320 0.055 0.000 0.262 130 K C 0.033 176.223 176.600 -0.684 0.000 1.043 130 K CA 0.391 56.307 56.287 -0.619 0.000 0.761 130 K CB -1.570 30.521 32.500 -0.682 0.000 1.230 130 K HN 0.590 nan 8.250 nan 0.000 0.485 131 S N 0.374 115.960 115.700 -0.190 0.000 2.592 131 S HA 0.595 5.098 4.470 0.055 0.000 0.271 131 S C -0.149 174.494 174.600 0.073 0.000 1.326 131 S CA -0.830 57.337 58.200 -0.055 0.000 1.024 131 S CB 1.933 65.162 63.200 0.048 0.000 0.921 131 S HN 0.383 nan 8.310 nan 0.000 0.527 132 L N 1.614 122.901 121.223 0.107 0.000 2.545 132 L HA 0.748 5.121 4.340 0.055 0.000 0.258 132 L C -1.492 175.477 176.870 0.164 0.000 0.942 132 L CA -0.675 54.288 54.840 0.206 0.000 0.855 132 L CB 1.878 44.096 42.059 0.266 0.000 1.374 132 L HN 0.757 nan 8.230 nan 0.000 0.411 133 V N 5.133 125.164 119.914 0.196 0.000 2.604 133 V HA 0.860 5.013 4.120 0.055 0.000 0.305 133 V C -1.271 174.867 176.094 0.072 0.000 1.043 133 V CA -0.299 62.041 62.300 0.067 0.000 0.888 133 V CB 2.101 33.964 31.823 0.066 0.000 0.995 133 V HN 0.671 nan 8.190 nan 0.000 0.429 134 V N 6.951 126.808 119.914 -0.095 0.000 2.680 134 V HA 0.607 4.760 4.120 0.055 0.000 0.309 134 V C -0.955 175.028 176.094 -0.185 0.000 1.052 134 V CA -0.526 61.782 62.300 0.013 0.000 0.908 134 V CB 1.867 33.709 31.823 0.031 0.000 1.001 134 V HN 0.767 nan 8.190 nan 0.000 0.431 135 F N 2.066 122.160 119.950 0.241 0.000 2.477 135 F HA 0.458 5.018 4.527 0.055 0.000 0.335 135 F C 0.091 176.002 175.800 0.184 0.000 1.130 135 F CA -0.470 57.664 58.000 0.223 0.000 0.948 135 F CB 1.497 40.633 39.000 0.226 0.000 1.154 135 F HN 0.327 nan 8.300 nan 0.000 0.439 136 C N 5.916 125.429 119.300 0.354 0.000 2.206 136 C HA 0.588 5.081 4.460 0.055 0.000 0.324 136 C C -0.301 174.873 174.990 0.308 0.000 1.120 136 C CA -0.930 58.280 59.018 0.320 0.000 1.546 136 C CB -0.965 26.965 27.740 0.316 0.000 2.023 136 C HN 0.514 nan 8.230 nan 0.000 0.448 137 M N 3.364 123.102 119.600 0.230 0.000 2.181 137 M HA 0.528 5.041 4.480 0.055 0.000 0.323 137 M C 0.063 176.412 176.300 0.082 0.000 1.004 137 M CA -0.297 55.104 55.300 0.169 0.000 0.941 137 M CB 1.004 33.696 32.600 0.152 0.000 1.579 137 M HN 0.612 nan 8.290 nan 0.000 0.427 138 A N 2.672 125.545 122.820 0.088 0.000 2.282 138 A HA 0.860 5.213 4.320 0.055 0.000 0.319 138 A C 0.006 177.600 177.584 0.017 0.000 1.121 138 A CA -0.377 51.688 52.037 0.047 0.000 0.836 138 A CB 0.710 19.750 19.000 0.067 0.000 1.146 138 A HN 0.737 nan 8.150 nan 0.000 0.494 139 T N 0.679 115.223 114.554 -0.016 0.000 2.895 139 T HA 0.599 4.982 4.350 0.055 0.000 0.283 139 T C -1.196 173.506 174.700 0.002 0.000 1.014 139 T CA 0.168 62.244 62.100 -0.039 0.000 1.037 139 T CB 0.800 69.611 68.868 -0.094 0.000 1.006 139 T HN 0.541 nan 8.240 nan 0.000 0.468 140 Y N 0.153 120.360 120.300 -0.154 0.000 2.805 140 Y HA 0.565 5.147 4.550 0.054 0.000 0.323 140 Y C 1.125 176.952 175.900 -0.120 0.000 1.279 140 Y CA 0.457 58.463 58.100 -0.156 0.000 1.103 140 Y CB 0.961 39.353 38.460 -0.112 0.000 1.324 140 Y HN 0.863 nan 8.280 nan 0.000 0.498 141 G N 1.672 110.235 108.800 -0.395 0.000 2.698 141 G HA2 -0.360 3.633 3.960 0.055 0.000 0.337 141 G HA3 -0.360 3.633 3.960 0.055 0.000 0.337 141 G C -0.419 174.436 174.900 -0.075 0.000 1.286 141 G CA 1.100 46.109 45.100 -0.152 0.000 1.000 141 G HN 0.573 nan 8.290 nan 0.000 0.547 142 E N 1.555 121.765 120.200 0.016 0.000 2.989 142 E HA 0.496 4.879 4.350 0.055 0.000 0.224 142 E C 0.819 177.453 176.600 0.057 0.000 1.175 142 E CA 0.799 57.246 56.400 0.079 0.000 1.300 142 E CB 0.252 30.015 29.700 0.103 0.000 1.422 142 E HN 1.908 nan 8.360 nan 0.000 0.439 143 G N 1.184 109.995 108.800 0.020 0.000 2.160 143 G HA2 -0.278 3.715 3.960 0.055 0.000 0.251 143 G HA3 -0.278 3.715 3.960 0.055 0.000 0.251 143 G C 0.093 174.883 174.900 -0.183 0.000 1.008 143 G CA 0.152 45.214 45.100 -0.063 0.000 0.724 143 G HN 0.379 nan 8.290 nan 0.000 0.514 144 D N 0.596 120.911 120.400 -0.142 0.000 2.398 144 D HA 0.502 5.175 4.640 0.055 0.000 0.264 144 D C -2.159 173.988 176.300 -0.255 0.000 1.263 144 D CA -0.863 53.011 54.000 -0.210 0.000 1.037 144 D CB 0.339 41.106 40.800 -0.056 0.000 1.101 144 D HN 0.222 nan 8.370 nan 0.000 0.551 145 P HA 0.237 nan 4.420 nan 0.000 0.289 145 P C -0.820 176.448 177.300 -0.054 0.000 1.302 145 P CA -0.394 62.585 63.100 -0.201 0.000 0.923 145 P CB 1.236 32.766 31.700 -0.284 0.000 1.238 146 T N -2.159 112.390 114.554 -0.009 0.000 2.856 146 T HA 0.061 4.444 4.350 0.055 0.000 0.306 146 T C 0.779 175.469 174.700 -0.018 0.000 1.062 146 T CA -0.081 62.003 62.100 -0.027 0.000 1.083 146 T CB 0.067 68.931 68.868 -0.006 0.000 0.984 146 T HN 0.244 nan 8.240 nan 0.000 0.542 147 D N 1.443 121.806 120.400 -0.060 0.000 2.149 147 D HA -0.199 4.474 4.640 0.055 0.000 0.194 147 D C 2.056 178.375 176.300 0.031 0.000 1.001 147 D CA 1.753 55.747 54.000 -0.010 0.000 0.849 147 D CB -0.347 40.438 40.800 -0.026 0.000 0.939 147 D HN 0.847 nan 8.370 nan 0.000 0.449 148 N N 0.578 119.299 118.700 0.034 0.000 2.550 148 N HA -0.041 4.732 4.740 0.055 0.000 0.186 148 N C 0.989 176.543 175.510 0.074 0.000 1.110 148 N CA 0.935 54.016 53.050 0.052 0.000 0.912 148 N CB 0.095 38.615 38.487 0.055 0.000 0.968 148 N HN 0.112 nan 8.380 nan 0.000 0.448 149 A N -0.414 122.465 122.820 0.098 0.000 2.430 149 A HA 0.171 4.524 4.320 0.055 0.000 0.243 149 A C 1.920 179.626 177.584 0.203 0.000 1.254 149 A CA -0.168 51.973 52.037 0.173 0.000 0.914 149 A CB 0.027 19.136 19.000 0.182 0.000 0.998 149 A HN 0.197 nan 8.150 nan 0.000 0.515 150 Q N 1.191 121.080 119.800 0.148 0.000 2.020 150 Q HA -0.185 4.188 4.340 0.055 0.000 0.202 150 Q C 1.196 177.321 176.000 0.209 0.000 0.982 150 Q CA 2.385 58.290 55.803 0.170 0.000 0.838 150 Q CB -0.227 28.582 28.738 0.118 0.000 0.899 150 Q HN 0.590 nan 8.270 nan 0.000 0.423 151 D N -0.684 119.823 120.400 0.178 0.000 2.123 151 D HA -0.157 4.516 4.640 0.055 0.000 0.196 151 D C 1.626 178.087 176.300 0.268 0.000 0.992 151 D CA 1.029 55.138 54.000 0.181 0.000 0.833 151 D CB -0.377 40.503 40.800 0.133 0.000 0.954 151 D HN 0.284 nan 8.370 nan 0.000 0.455 152 F N 1.077 121.092 119.950 0.108 0.000 2.134 152 F HA -0.251 4.309 4.527 0.055 0.000 0.299 152 F C 2.242 178.193 175.800 0.252 0.000 1.097 152 F CA 0.974 59.048 58.000 0.123 0.000 1.264 152 F CB -0.858 38.147 39.000 0.007 0.000 1.001 152 F HN -0.069 nan 8.300 nan 0.000 0.479 153 Y N 1.566 121.832 120.300 -0.056 0.000 2.145 153 Y HA -0.209 4.374 4.550 0.055 0.000 0.286 153 Y C 2.295 178.147 175.900 -0.080 0.000 1.145 153 Y CA 2.186 60.184 58.100 -0.168 0.000 1.148 153 Y CB -0.936 37.459 38.460 -0.108 0.000 0.981 153 Y HN 0.090 nan 8.280 nan 0.000 0.507 154 D N -0.799 119.557 120.400 -0.073 0.000 2.123 154 D HA -0.252 4.421 4.640 0.055 0.000 0.196 154 D C 1.885 178.130 176.300 -0.090 0.000 0.992 154 D CA 1.609 55.521 54.000 -0.147 0.000 0.833 154 D CB -1.008 39.800 40.800 0.012 0.000 0.954 154 D HN 0.606 nan 8.370 nan 0.000 0.455 155 W N 1.690 122.917 121.300 -0.122 0.000 2.358 155 W HA -0.103 4.590 4.660 0.055 0.000 0.303 155 W C 2.071 178.505 176.519 -0.142 0.000 1.208 155 W CA 0.982 58.279 57.345 -0.079 0.000 1.274 155 W CB -0.427 29.051 29.460 0.030 0.000 1.138 155 W HN -0.100 nan 8.180 nan 0.000 0.515 156 L N 0.373 121.465 121.223 -0.219 0.000 2.042 156 L HA -0.285 4.088 4.340 0.055 0.000 0.210 156 L C 2.646 179.264 176.870 -0.419 0.000 1.076 156 L CA 1.779 56.348 54.840 -0.451 0.000 0.749 156 L CB -0.873 40.972 42.059 -0.357 0.000 0.893 156 L HN 0.131 nan 8.230 nan 0.000 0.432 157 Q N -0.518 119.083 119.800 -0.331 0.000 2.083 157 Q HA -0.191 4.182 4.340 0.055 0.000 0.198 157 Q C 2.050 177.880 176.000 -0.284 0.000 0.969 157 Q CA 1.236 56.880 55.803 -0.264 0.000 0.838 157 Q CB 0.001 28.533 28.738 -0.344 0.000 0.900 157 Q HN 0.429 nan 8.270 nan 0.000 0.436 158 E N 0.428 120.437 120.200 -0.318 0.000 2.112 158 E HA -0.021 4.362 4.350 0.055 0.000 0.190 158 E C 0.752 177.146 176.600 -0.343 0.000 0.979 158 E CA 0.549 56.785 56.400 -0.272 0.000 0.814 158 E CB 0.007 29.590 29.700 -0.196 0.000 0.762 158 E HN 0.064 nan 8.360 nan 0.000 0.460 159 T N -0.067 114.126 114.554 -0.602 0.000 2.855 159 T HA -0.043 4.340 4.350 0.055 0.000 0.314 159 T C 0.386 174.840 174.700 -0.410 0.000 1.077 159 T CA 0.338 62.057 62.100 -0.636 0.000 1.095 159 T CB 0.425 68.497 68.868 -1.326 0.000 0.987 159 T HN 0.133 nan 8.240 nan 0.000 0.546 160 D N 2.424 122.666 120.400 -0.263 0.000 2.539 160 D HA 0.022 4.695 4.640 0.055 0.000 0.232 160 D C 0.483 176.724 176.300 -0.098 0.000 1.256 160 D CA -0.245 53.657 54.000 -0.163 0.000 0.810 160 D CB 0.520 41.256 40.800 -0.107 0.000 1.090 160 D HN 0.413 nan 8.370 nan 0.000 0.519 161 V N 1.780 121.642 119.914 -0.086 0.000 2.928 161 V HA -0.040 4.113 4.120 0.055 0.000 0.307 161 V C -0.266 175.849 176.094 0.034 0.000 1.105 161 V CA 0.549 62.869 62.300 0.034 0.000 1.223 161 V CB 1.102 33.037 31.823 0.188 0.000 0.930 161 V HN 0.188 nan 8.190 nan 0.000 0.499 162 D N 4.955 125.391 120.400 0.060 0.000 2.313 162 D HA 0.268 4.941 4.640 0.055 0.000 0.239 162 D C 0.380 176.737 176.300 0.095 0.000 1.142 162 D CA -0.086 53.949 54.000 0.058 0.000 0.847 162 D CB 0.780 41.609 40.800 0.049 0.000 1.082 162 D HN 0.519 nan 8.370 nan 0.000 0.480 163 L N 3.455 124.739 121.223 0.101 0.000 2.848 163 L HA 0.198 4.571 4.340 0.055 0.000 0.240 163 L C 0.536 177.487 176.870 0.135 0.000 1.232 163 L CA -0.331 54.592 54.840 0.138 0.000 1.031 163 L CB -0.248 41.906 42.059 0.158 0.000 1.338 163 L HN 0.378 nan 8.230 nan 0.000 0.509 164 T N 0.709 115.328 114.554 0.109 0.000 2.934 164 T HA 0.218 4.601 4.350 0.055 0.000 0.306 164 T C 1.282 176.056 174.700 0.123 0.000 1.042 164 T CA 1.321 63.486 62.100 0.107 0.000 1.145 164 T CB 0.986 69.904 68.868 0.083 0.000 0.982 164 T HN 0.706 nan 8.240 nan 0.000 0.544 165 G N 2.228 111.110 108.800 0.137 0.000 2.241 165 G HA2 -0.245 3.748 3.960 0.055 0.000 0.244 165 G HA3 -0.245 3.748 3.960 0.055 0.000 0.244 165 G C 0.241 175.251 174.900 0.185 0.000 0.998 165 G CA -0.091 45.099 45.100 0.151 0.000 0.621 165 G HN 0.785 nan 8.290 nan 0.000 0.519 166 V N 2.403 122.439 119.914 0.203 0.000 2.530 166 V HA 0.496 4.649 4.120 0.055 0.000 0.282 166 V C 0.225 176.495 176.094 0.293 0.000 1.048 166 V CA -0.214 62.238 62.300 0.253 0.000 0.997 166 V CB 1.587 33.575 31.823 0.274 0.000 0.987 166 V HN 0.208 nan 8.190 nan 0.000 0.477 167 K N 5.399 125.971 120.400 0.287 0.000 2.244 167 K HA 0.605 4.958 4.320 0.055 0.000 0.260 167 K C -0.697 176.098 176.600 0.325 0.000 0.951 167 K CA -0.223 56.190 56.287 0.209 0.000 0.826 167 K CB 1.894 34.479 32.500 0.142 0.000 1.108 167 K HN 0.592 nan 8.250 nan 0.000 0.433 168 F N -0.496 119.547 119.950 0.155 0.000 2.675 168 F HA 0.868 5.428 4.527 0.055 0.000 0.324 168 F C -1.404 174.556 175.800 0.267 0.000 1.106 168 F CA -1.308 56.838 58.000 0.242 0.000 0.970 168 F CB 1.481 40.679 39.000 0.330 0.000 1.385 168 F HN 0.435 nan 8.300 nan 0.000 0.489 169 A N 0.959 124.077 122.820 0.495 0.000 2.589 169 A HA 0.759 5.112 4.320 0.055 0.000 0.296 169 A C -2.220 175.738 177.584 0.623 0.000 1.062 169 A CA -0.743 51.577 52.037 0.472 0.000 0.686 169 A CB 1.577 20.917 19.000 0.566 0.000 1.282 169 A HN 1.079 nan 8.150 nan 0.000 0.404 170 V N 1.214 121.462 119.914 0.556 0.000 2.709 170 V HA 0.647 4.800 4.120 0.055 0.000 0.308 170 V C -1.341 174.820 176.094 0.111 0.000 1.062 170 V CA -0.362 62.170 62.300 0.387 0.000 0.901 170 V CB 1.788 33.817 31.823 0.342 0.000 1.003 170 V HN 0.915 nan 8.190 nan 0.000 0.425 171 F N 3.080 122.874 119.950 -0.261 0.000 2.445 171 F HA 0.810 5.370 4.527 0.055 0.000 0.348 171 F C 0.477 176.135 175.800 -0.238 0.000 1.125 171 F CA -0.472 57.157 58.000 -0.618 0.000 0.983 171 F CB 1.369 39.721 39.000 -1.080 0.000 1.198 171 F HN 0.596 nan 8.300 nan 0.000 0.436 172 G N 5.654 113.990 108.800 -0.773 0.000 2.377 172 G HA2 0.506 4.499 3.960 0.055 0.000 0.299 172 G HA3 0.506 4.499 3.960 0.055 0.000 0.299 172 G C -1.396 173.168 174.900 -0.561 0.000 1.150 172 G CA -0.660 44.144 45.100 -0.494 0.000 0.847 172 G HN 0.539 nan 8.290 nan 0.000 0.501 173 L N 3.066 124.176 121.223 -0.189 0.000 2.397 173 L HA 0.465 4.838 4.340 0.055 0.000 0.263 173 L C 1.024 177.874 176.870 -0.034 0.000 1.136 173 L CA 0.121 54.951 54.840 -0.017 0.000 1.019 173 L CB 0.619 42.760 42.059 0.137 0.000 1.352 173 L HN 0.626 nan 8.230 nan 0.000 0.420 174 G N 0.617 109.381 108.800 -0.059 0.000 2.887 174 G HA2 0.644 4.637 3.960 0.055 0.000 0.277 174 G HA3 0.644 4.637 3.960 0.055 0.000 0.277 174 G C -0.983 174.129 174.900 0.354 0.000 1.346 174 G CA -0.276 44.830 45.100 0.010 0.000 1.058 174 G HN 0.344 nan 8.290 nan 0.000 0.535 175 N N -2.518 116.637 118.700 0.758 0.000 3.378 175 N HA 0.247 5.020 4.740 0.055 0.000 0.294 175 N C 0.120 175.767 175.510 0.229 0.000 1.544 175 N CA -0.588 52.770 53.050 0.514 0.000 0.872 175 N CB 1.207 39.890 38.487 0.327 0.000 1.670 175 N HN 0.313 nan 8.380 nan 0.000 0.551 176 K N -0.834 119.568 120.400 0.005 0.000 2.399 176 K HA 0.099 4.452 4.320 0.055 0.000 0.196 176 K C 0.843 177.424 176.600 -0.032 0.000 1.117 176 K CA 0.737 56.944 56.287 -0.133 0.000 0.965 176 K CB 0.263 32.602 32.500 -0.267 0.000 0.983 176 K HN 0.708 nan 8.250 nan 0.000 0.531 177 T N -0.741 113.807 114.554 -0.010 0.000 3.400 177 T HA 0.020 4.403 4.350 0.055 0.000 0.254 177 T C -0.024 174.465 174.700 -0.351 0.000 1.153 177 T CA 0.131 62.125 62.100 -0.176 0.000 1.012 177 T CB -0.499 68.218 68.868 -0.252 0.000 0.994 177 T HN -0.042 nan 8.240 nan 0.000 0.555 178 Y N -0.313 119.986 120.300 -0.001 0.000 2.499 178 Y HA 0.480 5.062 4.550 0.054 0.000 0.347 178 Y C 1.240 177.141 175.900 0.003 0.000 0.987 178 Y CA -1.453 56.651 58.100 0.006 0.000 1.044 178 Y CB 1.779 40.261 38.460 0.036 0.000 1.245 178 Y HN -0.036 nan 8.280 nan 0.000 0.461 179 E N 0.722 120.978 120.200 0.093 0.000 2.002 179 E HA -0.179 4.204 4.350 0.055 0.000 0.205 179 E C -0.225 176.343 176.600 -0.054 0.000 1.020 179 E CA 1.138 57.484 56.400 -0.090 0.000 0.856 179 E CB -0.101 29.407 29.700 -0.321 0.000 0.788 179 E HN 0.555 nan 8.360 nan 0.000 0.477 180 H N 0.385 119.531 119.070 0.127 0.000 3.008 180 H HA 0.057 4.646 4.556 0.055 0.000 0.268 180 H C -0.640 174.766 175.328 0.130 0.000 1.323 180 H CA -0.273 55.836 56.048 0.101 0.000 1.401 180 H CB -1.003 28.775 29.762 0.027 0.000 1.556 180 H HN 0.132 nan 8.280 nan 0.000 0.502 181 F N 3.122 123.138 119.950 0.109 0.000 2.471 181 F HA 0.125 4.685 4.527 0.055 0.000 0.365 181 F C 0.704 176.526 175.800 0.038 0.000 1.095 181 F CA -0.471 57.572 58.000 0.072 0.000 1.174 181 F CB 0.113 39.152 39.000 0.066 0.000 1.105 181 F HN 0.607 nan 8.300 nan 0.000 0.535 182 N N 2.866 121.372 118.700 -0.323 0.000 2.776 182 N HA -0.260 4.513 4.740 0.055 0.000 0.249 182 N C 1.104 176.440 175.510 -0.291 0.000 1.111 182 N CA 0.235 53.000 53.050 -0.475 0.000 0.711 182 N CB -0.684 37.219 38.487 -0.974 0.000 1.065 182 N HN 0.847 nan 8.380 nan 0.000 0.556 183 A N 0.246 122.975 122.820 -0.151 0.000 1.873 183 A HA -0.252 4.101 4.320 0.055 0.000 0.218 183 A C 2.079 179.603 177.584 -0.100 0.000 1.193 183 A CA 2.064 54.039 52.037 -0.104 0.000 0.629 183 A CB -0.411 18.523 19.000 -0.111 0.000 0.826 183 A HN 0.468 nan 8.150 nan 0.000 0.447 184 M N 0.224 119.748 119.600 -0.125 0.000 2.065 184 M HA -0.065 4.448 4.480 0.055 0.000 0.259 184 M C 2.062 178.352 176.300 -0.017 0.000 1.071 184 M CA 2.183 57.432 55.300 -0.084 0.000 1.109 184 M CB -1.327 31.214 32.600 -0.097 0.000 1.313 184 M HN 0.352 nan 8.290 nan 0.000 0.408 185 G N -0.077 108.683 108.800 -0.068 0.000 2.529 185 G HA2 -0.316 3.677 3.960 0.055 0.000 0.219 185 G HA3 -0.316 3.677 3.960 0.055 0.000 0.219 185 G C 1.620 176.490 174.900 -0.050 0.000 1.177 185 G CA 1.564 46.622 45.100 -0.070 0.000 0.773 185 G HN 0.569 nan 8.290 nan 0.000 0.573 186 K N -0.910 119.445 120.400 -0.075 0.000 2.097 186 K HA -0.091 4.262 4.320 0.055 0.000 0.206 186 K C 2.239 178.845 176.600 0.010 0.000 1.049 186 K CA 1.272 57.536 56.287 -0.038 0.000 0.933 186 K CB -0.339 32.129 32.500 -0.053 0.000 0.717 186 K HN 0.414 nan 8.250 nan 0.000 0.442 187 Y N 1.705 121.956 120.300 -0.082 0.000 2.114 187 Y HA -0.254 4.329 4.550 0.055 0.000 0.284 187 Y C 2.049 177.887 175.900 -0.105 0.000 1.143 187 Y CA 1.150 59.207 58.100 -0.073 0.000 1.135 187 Y CB -0.450 37.986 38.460 -0.040 0.000 0.980 187 Y HN -0.254 nan 8.280 nan 0.000 0.499 188 V N 0.802 120.613 119.914 -0.172 0.000 2.282 188 V HA -0.362 3.791 4.120 0.055 0.000 0.249 188 V C 2.141 178.048 176.094 -0.313 0.000 1.057 188 V CA 2.414 64.521 62.300 -0.322 0.000 1.032 188 V CB -0.969 30.738 31.823 -0.194 0.000 0.645 188 V HN 0.530 nan 8.190 nan 0.000 0.447 189 D N -0.786 119.554 120.400 -0.100 0.000 2.123 189 D HA -0.261 4.412 4.640 0.055 0.000 0.196 189 D C 2.230 178.531 176.300 0.001 0.000 0.992 189 D CA 1.680 55.731 54.000 0.085 0.000 0.833 189 D CB -0.175 40.737 40.800 0.187 0.000 0.954 189 D HN 0.523 nan 8.370 nan 0.000 0.455 190 Q N -0.009 119.725 119.800 -0.110 0.000 2.049 190 Q HA -0.195 4.178 4.340 0.055 0.000 0.198 190 Q C 2.280 178.136 176.000 -0.240 0.000 0.971 190 Q CA 0.962 56.691 55.803 -0.122 0.000 0.833 190 Q CB -0.176 28.494 28.738 -0.113 0.000 0.896 190 Q HN 0.090 nan 8.270 nan 0.000 0.434 191 R N 0.763 120.982 120.500 -0.469 0.000 2.073 191 R HA -0.032 4.341 4.340 0.055 0.000 0.234 191 R C 2.476 178.545 176.300 -0.386 0.000 1.134 191 R CA 1.468 57.252 56.100 -0.526 0.000 0.952 191 R CB -0.859 28.900 30.300 -0.902 0.000 0.850 191 R HN 0.393 nan 8.270 nan 0.000 0.433 192 L N 0.230 121.174 121.223 -0.464 0.000 2.079 192 L HA -0.187 4.186 4.340 0.055 0.000 0.210 192 L C 2.538 179.237 176.870 -0.285 0.000 1.081 192 L CA 2.019 56.565 54.840 -0.490 0.000 0.752 192 L CB -0.555 40.860 42.059 -1.074 0.000 0.896 192 L HN 0.414 nan 8.230 nan 0.000 0.433 193 E N -0.000 120.103 120.200 -0.161 0.000 2.047 193 E HA -0.258 4.125 4.350 0.055 0.000 0.191 193 E C 2.201 178.805 176.600 0.007 0.000 0.987 193 E CA 1.172 57.624 56.400 0.088 0.000 0.799 193 E CB 0.025 29.828 29.700 0.173 0.000 0.752 193 E HN 0.503 nan 8.360 nan 0.000 0.449 194 Q N 0.178 119.937 119.800 -0.067 0.000 2.096 194 Q HA -0.151 4.222 4.340 0.055 0.000 0.204 194 Q C 2.321 178.281 176.000 -0.067 0.000 0.982 194 Q CA 1.362 57.122 55.803 -0.071 0.000 0.850 194 Q CB -0.121 28.547 28.738 -0.117 0.000 0.901 194 Q HN 0.386 nan 8.270 nan 0.000 0.422 195 L N -0.909 120.257 121.223 -0.095 0.000 2.549 195 L HA -0.050 4.323 4.340 0.055 0.000 0.229 195 L C 1.312 178.179 176.870 -0.004 0.000 1.158 195 L CA 0.770 55.567 54.840 -0.071 0.000 0.842 195 L CB -0.213 41.789 42.059 -0.094 0.000 0.952 195 L HN 0.540 nan 8.230 nan 0.000 0.452 196 G N -1.061 107.752 108.800 0.023 0.000 2.211 196 G HA2 -0.184 3.809 3.960 0.055 0.000 0.201 196 G HA3 -0.184 3.809 3.960 0.055 0.000 0.201 196 G C 0.361 175.331 174.900 0.117 0.000 0.997 196 G CA -0.167 44.971 45.100 0.063 0.000 0.652 196 G HN 0.453 nan 8.290 nan 0.000 0.500 197 A N 0.003 122.913 122.820 0.149 0.000 2.332 197 A HA 0.690 5.043 4.320 0.055 0.000 0.258 197 A C 0.426 178.240 177.584 0.382 0.000 1.087 197 A CA 0.610 52.810 52.037 0.271 0.000 0.802 197 A CB 0.593 19.767 19.000 0.290 0.000 1.042 197 A HN 0.603 nan 8.150 nan 0.000 0.489 198 Q N 0.643 120.640 119.800 0.328 0.000 2.307 198 Q HA 0.346 4.719 4.340 0.055 0.000 0.262 198 Q C -0.139 175.774 176.000 -0.146 0.000 0.961 198 Q CA -0.646 55.240 55.803 0.139 0.000 0.882 198 Q CB 0.880 29.647 28.738 0.049 0.000 1.264 198 Q HN 0.757 nan 8.270 nan 0.000 0.446 199 R N 4.387 124.634 120.500 -0.421 0.000 2.401 199 R HA 0.076 4.449 4.340 0.055 0.000 0.299 199 R C 0.367 176.345 176.300 -0.538 0.000 1.064 199 R CA 0.215 55.739 56.100 -0.960 0.000 1.000 199 R CB 0.396 30.319 30.300 -0.629 0.000 0.973 199 R HN 0.860 nan 8.270 nan 0.000 0.438 200 I N 4.211 124.479 120.570 -0.503 0.000 3.645 200 I HA 0.183 4.386 4.170 0.055 0.000 0.300 200 I C -0.801 175.227 176.117 -0.149 0.000 1.260 200 I CA 0.067 61.111 61.300 -0.426 0.000 1.365 200 I CB 0.399 38.118 38.000 -0.468 0.000 1.077 200 I HN 0.538 nan 8.210 nan 0.000 0.439 201 F N 1.556 121.363 119.950 -0.239 0.000 2.650 201 F HA 0.247 4.807 4.527 0.055 0.000 0.310 201 F C -0.556 175.244 175.800 0.001 0.000 1.112 201 F CA -1.265 56.662 58.000 -0.122 0.000 0.986 201 F CB 1.136 40.096 39.000 -0.066 0.000 1.285 201 F HN 0.083 nan 8.300 nan 0.000 0.440 202 E N 4.050 123.793 120.200 -0.762 0.000 2.467 202 E HA 0.178 4.561 4.350 0.055 0.000 0.264 202 E C -0.627 175.955 176.600 -0.030 0.000 1.020 202 E CA -0.532 55.618 56.400 -0.416 0.000 0.945 202 E CB 0.803 30.198 29.700 -0.507 0.000 0.942 202 E HN 0.606 nan 8.360 nan 0.000 0.449 203 L N 2.283 123.546 121.223 0.066 0.000 2.456 203 L HA 0.269 4.642 4.340 0.055 0.000 0.272 203 L C 0.198 177.155 176.870 0.144 0.000 1.189 203 L CA 0.706 55.633 54.840 0.145 0.000 0.846 203 L CB 0.677 42.772 42.059 0.059 0.000 1.111 203 L HN 0.641 nan 8.230 nan 0.000 0.475 204 G N 5.752 114.549 108.800 -0.006 0.000 2.356 204 G HA2 0.558 4.551 3.960 0.055 0.000 0.322 204 G HA3 0.558 4.551 3.960 0.055 0.000 0.322 204 G C -1.019 173.607 174.900 -0.457 0.000 1.125 204 G CA -0.660 44.300 45.100 -0.233 0.000 0.885 204 G HN 0.656 nan 8.290 nan 0.000 0.467 205 L N 3.240 124.313 121.223 -0.250 0.000 2.387 205 L HA 0.392 4.765 4.340 0.055 0.000 0.259 205 L C 0.999 177.817 176.870 -0.086 0.000 1.050 205 L CA -0.738 53.976 54.840 -0.209 0.000 0.922 205 L CB 1.254 43.326 42.059 0.022 0.000 1.280 205 L HN 0.611 nan 8.230 nan 0.000 0.449 206 G N 0.260 108.873 108.800 -0.310 0.000 2.503 206 G HA2 0.299 4.292 3.960 0.055 0.000 0.257 206 G HA3 0.299 4.292 3.960 0.055 0.000 0.257 206 G C -1.021 173.992 174.900 0.188 0.000 1.214 206 G CA -0.070 45.030 45.100 0.001 0.000 0.839 206 G HN 0.445 nan 8.290 nan 0.000 0.559 207 D N 0.635 121.177 120.400 0.237 0.000 2.473 207 D HA 0.119 4.792 4.640 0.055 0.000 0.253 207 D C 0.200 176.618 176.300 0.197 0.000 1.233 207 D CA -0.605 53.532 54.000 0.229 0.000 0.908 207 D CB 1.698 42.590 40.800 0.154 0.000 1.170 207 D HN 0.262 nan 8.370 nan 0.000 0.558 208 D N 2.354 122.872 120.400 0.196 0.000 2.378 208 D HA -0.146 4.527 4.640 0.055 0.000 0.222 208 D C 1.039 177.423 176.300 0.139 0.000 0.980 208 D CA 0.477 54.582 54.000 0.174 0.000 0.907 208 D CB 0.418 41.315 40.800 0.161 0.000 0.899 208 D HN 0.479 nan 8.370 nan 0.000 0.527 209 D N -1.257 119.217 120.400 0.123 0.000 2.234 209 D HA 0.010 4.683 4.640 0.055 0.000 0.205 209 D C 1.636 177.976 176.300 0.067 0.000 0.962 209 D CA 1.229 55.277 54.000 0.081 0.000 0.855 209 D CB 0.112 40.942 40.800 0.050 0.000 0.951 209 D HN 0.220 nan 8.370 nan 0.000 0.500 210 G N -0.896 107.955 108.800 0.085 0.000 2.571 210 G HA2 0.082 4.075 3.960 0.055 0.000 0.225 210 G HA3 0.082 4.075 3.960 0.055 0.000 0.225 210 G C -0.044 174.924 174.900 0.114 0.000 1.731 210 G CA -0.236 44.914 45.100 0.084 0.000 0.858 210 G HN 0.213 nan 8.290 nan 0.000 0.611 211 N N 0.064 118.855 118.700 0.152 0.000 2.699 211 N HA 0.122 4.895 4.740 0.055 0.000 0.271 211 N C 0.284 175.947 175.510 0.255 0.000 1.216 211 N CA -0.465 52.701 53.050 0.194 0.000 0.844 211 N CB 2.134 40.736 38.487 0.191 0.000 1.462 211 N HN 0.090 nan 8.380 nan 0.000 0.555 212 L N 3.723 125.123 121.223 0.295 0.000 2.017 212 L HA -0.010 4.363 4.340 0.055 0.000 0.208 212 L C 2.250 179.407 176.870 0.478 0.000 1.073 212 L CA 2.134 57.216 54.840 0.404 0.000 0.745 212 L CB -0.610 41.711 42.059 0.437 0.000 0.894 212 L HN 0.704 nan 8.230 nan 0.000 0.432 213 E N -0.251 120.236 120.200 0.479 0.000 2.086 213 E HA -0.274 4.109 4.350 0.055 0.000 0.205 213 E C 2.039 178.855 176.600 0.361 0.000 1.027 213 E CA 1.981 58.669 56.400 0.480 0.000 0.830 213 E CB -0.200 29.770 29.700 0.450 0.000 0.751 213 E HN 0.471 nan 8.360 nan 0.000 0.456 214 E N 0.451 120.843 120.200 0.320 0.000 2.110 214 E HA -0.164 4.219 4.350 0.055 0.000 0.193 214 E C 1.824 178.563 176.600 0.232 0.000 0.988 214 E CA 1.185 57.734 56.400 0.250 0.000 0.804 214 E CB -0.345 29.498 29.700 0.238 0.000 0.745 214 E HN 0.446 nan 8.360 nan 0.000 0.458 215 D N -0.037 120.536 120.400 0.289 0.000 2.144 215 D HA -0.133 4.540 4.640 0.055 0.000 0.200 215 D C 1.792 178.298 176.300 0.344 0.000 0.978 215 D CA 0.536 54.736 54.000 0.334 0.000 0.833 215 D CB -0.339 40.695 40.800 0.390 0.000 0.961 215 D HN 0.131 nan 8.370 nan 0.000 0.470 216 F N 1.692 121.645 119.950 0.005 0.000 2.102 216 F HA -0.112 4.448 4.527 0.056 0.000 0.298 216 F C 2.238 177.903 175.800 -0.225 0.000 1.105 216 F CA 0.950 58.600 58.000 -0.584 0.000 1.239 216 F CB -0.438 37.820 39.000 -1.237 0.000 0.991 216 F HN -0.162 nan 8.300 nan 0.000 0.474 217 I N -0.322 120.174 120.570 -0.125 0.000 2.163 217 I HA -0.380 3.823 4.170 0.055 0.000 0.243 217 I C 2.265 178.324 176.117 -0.096 0.000 1.085 217 I CA 1.934 63.148 61.300 -0.144 0.000 1.347 217 I CB -0.859 37.147 38.000 0.011 0.000 1.044 217 I HN 0.180 nan 8.210 nan 0.000 0.408 218 T N -0.475 114.099 114.554 0.033 0.000 2.652 218 T HA -0.269 4.114 4.350 0.055 0.000 0.267 218 T C 1.372 176.147 174.700 0.125 0.000 1.039 218 T CA 1.783 63.939 62.100 0.094 0.000 1.153 218 T CB -0.485 68.481 68.868 0.163 0.000 0.863 218 T HN 0.526 nan 8.240 nan 0.000 0.428 219 W N 2.496 123.776 121.300 -0.033 0.000 2.333 219 W HA -0.126 4.568 4.660 0.056 0.000 0.316 219 W C 2.647 179.083 176.519 -0.138 0.000 1.215 219 W CA 1.455 58.830 57.345 0.050 0.000 1.278 219 W CB -0.269 29.265 29.460 0.123 0.000 1.154 219 W HN 0.041 nan 8.180 nan 0.000 0.486 220 R N 0.802 121.193 120.500 -0.183 0.000 2.105 220 R HA -0.257 4.116 4.340 0.055 0.000 0.239 220 R C 2.128 178.284 176.300 -0.240 0.000 1.135 220 R CA 2.157 58.022 56.100 -0.393 0.000 0.967 220 R CB -0.827 29.071 30.300 -0.671 0.000 0.861 220 R HN 0.390 nan 8.270 nan 0.000 0.442 221 E N -0.008 120.096 120.200 -0.160 0.000 2.204 221 E HA -0.211 4.172 4.350 0.055 0.000 0.195 221 E C 1.741 178.255 176.600 -0.144 0.000 0.990 221 E CA 1.318 57.669 56.400 -0.082 0.000 0.821 221 E CB 0.175 29.851 29.700 -0.039 0.000 0.750 221 E HN 0.558 nan 8.360 nan 0.000 0.477 222 Q N -0.904 118.754 119.800 -0.236 0.000 2.297 222 Q HA -0.012 4.361 4.340 0.055 0.000 0.203 222 Q C 1.755 177.237 176.000 -0.863 0.000 0.931 222 Q CA 0.428 56.052 55.803 -0.297 0.000 0.885 222 Q CB -0.058 28.694 28.738 0.024 0.000 0.991 222 Q HN 0.255 nan 8.270 nan 0.000 0.498 223 F N 0.344 119.374 119.950 -1.533 0.000 2.046 223 F HA -0.238 4.322 4.527 0.055 0.000 0.297 223 F C 1.396 176.415 175.800 -1.301 0.000 1.123 223 F CA 1.721 58.425 58.000 -2.160 0.000 1.199 223 F CB -0.399 37.274 39.000 -2.211 0.000 0.972 223 F HN 0.059 nan 8.300 nan 0.000 0.474 224 W N 0.592 121.355 121.300 -0.896 0.000 2.338 224 W HA -0.136 4.557 4.660 0.055 0.000 0.304 224 W C -0.420 175.595 176.519 -0.839 0.000 1.212 224 W CA 1.134 57.886 57.345 -0.989 0.000 1.264 224 W CB -2.030 26.844 29.460 -0.976 0.000 1.142 224 W HN 0.098 nan 8.180 nan 0.000 0.512 225 P HA -0.164 nan 4.420 nan 0.000 0.217 225 P C 1.492 178.612 177.300 -0.299 0.000 1.150 225 P CA 2.699 65.641 63.100 -0.262 0.000 0.832 225 P CB -0.324 31.273 31.700 -0.173 0.000 0.787 226 A N -0.605 121.942 122.820 -0.454 0.000 1.902 226 A HA -0.154 4.199 4.320 0.055 0.000 0.217 226 A C 2.314 179.674 177.584 -0.373 0.000 1.181 226 A CA 1.733 53.549 52.037 -0.369 0.000 0.623 226 A CB -1.707 17.037 19.000 -0.427 0.000 0.818 226 A HN 0.019 nan 8.150 nan 0.000 0.443 227 V N -0.834 118.722 119.914 -0.595 0.000 2.295 227 V HA -0.313 3.840 4.120 0.055 0.000 0.246 227 V C 2.650 178.701 176.094 -0.071 0.000 1.049 227 V CA 2.066 64.125 62.300 -0.402 0.000 1.024 227 V CB -1.036 30.425 31.823 -0.603 0.000 0.648 227 V HN 0.716 nan 8.190 nan 0.000 0.447 228 C N -0.264 118.969 119.300 -0.112 0.000 2.425 228 C HA -0.122 4.371 4.460 0.055 0.000 0.277 228 C C 2.802 177.799 174.990 0.011 0.000 1.280 228 C CA 1.243 60.261 59.018 0.000 0.000 1.744 228 C CB -0.729 26.993 27.740 -0.031 0.000 1.989 228 C HN 0.677 nan 8.230 nan 0.000 0.491 229 E N 0.439 120.614 120.200 -0.043 0.000 2.072 229 E HA -0.159 4.224 4.350 0.055 0.000 0.191 229 E C 1.783 178.355 176.600 -0.047 0.000 0.985 229 E CA 1.149 57.526 56.400 -0.040 0.000 0.801 229 E CB -0.472 29.197 29.700 -0.051 0.000 0.750 229 E HN 0.601 nan 8.360 nan 0.000 0.452 230 F N -0.573 119.244 119.950 -0.221 0.000 2.113 230 F HA -0.056 4.504 4.527 0.055 0.000 0.297 230 F C 1.369 176.971 175.800 -0.331 0.000 1.103 230 F CA 1.238 59.035 58.000 -0.338 0.000 1.248 230 F CB -0.103 38.566 39.000 -0.551 0.000 0.999 230 F HN 0.036 nan 8.300 nan 0.000 0.475 231 F N 0.658 120.693 119.950 0.143 0.000 2.797 231 F HA 0.297 4.857 4.527 0.055 0.000 0.302 231 F C 1.834 177.625 175.800 -0.016 0.000 1.130 231 F CA 0.465 58.506 58.000 0.069 0.000 1.387 231 F CB -0.647 38.429 39.000 0.127 0.000 1.107 231 F HN 0.096 nan 8.300 nan 0.000 0.577 232 G N 1.322 110.179 108.800 0.096 0.000 2.246 232 G HA2 -0.190 3.803 3.960 0.055 0.000 0.273 232 G HA3 -0.190 3.803 3.960 0.055 0.000 0.273 232 G C 0.092 175.032 174.900 0.067 0.000 1.055 232 G CA 0.236 45.362 45.100 0.044 0.000 0.851 232 G HN 0.454 nan 8.290 nan 0.000 0.500 233 V N -3.694 116.279 119.914 0.098 0.000 2.966 233 V HA 0.946 5.099 4.120 0.055 0.000 0.317 233 V C 0.258 176.392 176.094 0.068 0.000 1.070 233 V CA -1.417 60.933 62.300 0.082 0.000 1.008 233 V CB 2.017 33.906 31.823 0.110 0.000 1.070 233 V HN 0.204 nan 8.190 nan 0.000 0.457 234 E N 1.077 121.309 120.200 0.054 0.000 2.222 234 E HA 0.705 5.088 4.350 0.055 0.000 0.272 234 E C 0.216 176.857 176.600 0.067 0.000 0.982 234 E CA -0.289 56.138 56.400 0.044 0.000 0.842 234 E CB 1.683 31.386 29.700 0.005 0.000 1.144 234 E HN 1.054 nan 8.360 nan 0.000 0.397 235 A N 2.846 125.706 122.820 0.066 0.000 3.004 235 A HA 0.045 4.398 4.320 0.055 0.000 0.252 235 A C 1.069 178.567 177.584 -0.144 0.000 1.802 235 A CA 0.249 52.287 52.037 0.003 0.000 1.424 235 A CB -1.208 17.805 19.000 0.020 0.000 1.005 235 A HN 0.677 nan 8.150 nan 0.000 0.631 236 T N 1.042 115.513 114.554 -0.139 0.000 2.380 236 T HA -0.229 4.154 4.350 0.055 0.000 0.239 236 T C 2.213 176.776 174.700 -0.228 0.000 1.367 236 T CA 2.145 64.146 62.100 -0.165 0.000 1.235 236 T CB -0.824 67.943 68.868 -0.168 0.000 0.864 236 T HN 0.736 nan 8.240 nan 0.000 0.396 237 G N 0.397 108.997 108.800 -0.333 0.000 2.596 237 G HA2 -0.340 3.653 3.960 0.055 0.000 0.223 237 G HA3 -0.340 3.653 3.960 0.055 0.000 0.223 237 G C 0.848 175.599 174.900 -0.249 0.000 1.120 237 G CA 2.072 46.970 45.100 -0.337 0.000 0.752 237 G HN 0.830 nan 8.290 nan 0.000 0.596 238 E N -1.358 118.659 120.200 -0.305 0.000 4.072 238 E HA -0.330 4.053 4.350 0.055 0.000 0.199 238 E C 0.647 177.143 176.600 -0.173 0.000 1.247 238 E CA 1.859 58.130 56.400 -0.216 0.000 2.229 238 E CB -0.669 28.959 29.700 -0.121 0.000 1.859 238 E HN 0.625 nan 8.360 nan 0.000 0.321 239 E N -0.371 119.772 120.200 -0.094 0.000 2.392 239 E HA 0.426 4.809 4.350 0.055 0.000 0.281 239 E C -2.154 174.451 176.600 0.008 0.000 1.088 239 E CA 0.224 56.614 56.400 -0.018 0.000 0.850 239 E CB 1.767 31.502 29.700 0.059 0.000 1.267 239 E HN 0.403 nan 8.360 nan 0.000 0.438 240 S N 1.121 116.846 115.700 0.042 0.000 2.720 240 S HA 0.117 4.620 4.470 0.055 0.000 0.318 240 S C -0.916 173.712 174.600 0.045 0.000 0.872 240 S CA -0.446 57.773 58.200 0.030 0.000 0.794 240 S CB 0.703 63.915 63.200 0.020 0.000 1.009 240 S HN 0.499 nan 8.310 nan 0.000 0.491 241 S N 2.723 118.445 115.700 0.036 0.000 2.546 241 S HA 0.431 4.934 4.470 0.055 0.000 0.290 241 S C -0.029 174.589 174.600 0.030 0.000 1.262 241 S CA -0.074 58.160 58.200 0.057 0.000 1.083 241 S CB -0.701 62.524 63.200 0.043 0.000 0.859 241 S HN 0.585 nan 8.310 nan 0.000 0.495 242 I N 5.419 126.009 120.570 0.034 0.000 2.545 242 I HA 0.449 4.652 4.170 0.055 0.000 0.292 242 I C 0.190 176.297 176.117 -0.017 0.000 1.040 242 I CA -0.785 60.497 61.300 -0.030 0.000 1.068 242 I CB 1.961 39.903 38.000 -0.097 0.000 1.251 242 I HN 0.501 nan 8.210 nan 0.000 0.424 243 R N 3.600 124.058 120.500 -0.070 0.000 2.474 243 R HA 0.306 4.679 4.340 0.055 0.000 0.295 243 R C 0.066 176.304 176.300 -0.102 0.000 0.980 243 R CA -0.644 55.412 56.100 -0.074 0.000 0.934 243 R CB 1.870 32.084 30.300 -0.144 0.000 1.101 243 R HN 0.501 nan 8.270 nan 0.000 0.469 244 Q N 0.864 120.597 119.800 -0.112 0.000 2.302 244 Q HA 0.081 4.454 4.340 0.055 0.000 0.202 244 Q C -0.674 174.988 176.000 -0.563 0.000 0.936 244 Q CA 1.266 56.854 55.803 -0.359 0.000 0.886 244 Q CB 0.428 28.881 28.738 -0.474 0.000 0.986 244 Q HN 0.458 nan 8.270 nan 0.000 0.487 245 Y N -0.155 120.124 120.300 -0.035 0.000 2.536 245 Y HA 0.357 4.940 4.550 0.055 0.000 0.347 245 Y C -0.453 175.422 175.900 -0.041 0.000 1.000 245 Y CA -1.470 56.604 58.100 -0.043 0.000 1.051 245 Y CB 1.342 39.776 38.460 -0.043 0.000 1.259 245 Y HN -0.078 nan 8.280 nan 0.000 0.468 246 E N 1.539 121.818 120.200 0.132 0.000 2.202 246 E HA 0.561 4.944 4.350 0.055 0.000 0.272 246 E C -1.688 174.952 176.600 0.067 0.000 0.951 246 E CA -1.121 55.316 56.400 0.062 0.000 0.813 246 E CB 2.206 31.921 29.700 0.025 0.000 1.151 246 E HN 0.491 nan 8.360 nan 0.000 0.398 247 L N 3.147 124.395 121.223 0.042 0.000 2.292 247 L HA 0.367 4.740 4.340 0.055 0.000 0.284 247 L C -1.307 175.550 176.870 -0.023 0.000 1.065 247 L CA -0.466 54.391 54.840 0.028 0.000 0.806 247 L CB 1.447 43.541 42.059 0.058 0.000 1.175 247 L HN 0.536 nan 8.230 nan 0.000 0.431 248 V N 6.240 126.103 119.914 -0.085 0.000 2.409 248 V HA 0.382 4.535 4.120 0.055 0.000 0.290 248 V C -0.238 175.607 176.094 -0.415 0.000 1.017 248 V CA -0.705 61.479 62.300 -0.194 0.000 0.841 248 V CB 1.704 33.427 31.823 -0.166 0.000 1.003 248 V HN 0.561 nan 8.190 nan 0.000 0.426 249 V N 4.576 124.301 119.914 -0.315 0.000 2.607 249 V HA 0.345 4.498 4.120 0.055 0.000 0.289 249 V C -0.259 175.597 176.094 -0.397 0.000 1.053 249 V CA -0.483 61.634 62.300 -0.305 0.000 0.996 249 V CB 1.184 32.943 31.823 -0.106 0.000 0.995 249 V HN 0.917 nan 8.190 nan 0.000 0.476 250 H N 3.025 122.083 119.070 -0.021 0.000 2.691 250 H HA 0.322 4.911 4.556 0.055 0.000 0.281 250 H C 0.400 175.721 175.328 -0.011 0.000 1.121 250 H CA -0.477 55.562 56.048 -0.015 0.000 1.254 250 H CB 0.879 30.628 29.762 -0.021 0.000 1.390 250 H HN 0.523 nan 8.280 nan 0.000 0.491 251 E N 2.194 122.442 120.200 0.079 0.000 2.511 251 E HA -0.060 4.323 4.350 0.055 0.000 0.196 251 E C -0.001 176.628 176.600 0.049 0.000 1.066 251 E CA 0.560 56.989 56.400 0.050 0.000 0.871 251 E CB 0.287 30.005 29.700 0.030 0.000 0.863 251 E HN 0.806 nan 8.360 nan 0.000 0.520 252 D N -1.423 119.015 120.400 0.064 0.000 3.041 252 D HA 0.146 4.819 4.640 0.055 0.000 0.201 252 D C -0.074 176.240 176.300 0.024 0.000 1.432 252 D CA -0.639 53.383 54.000 0.037 0.000 1.469 252 D CB -0.107 40.712 40.800 0.032 0.000 1.051 252 D HN -0.129 nan 8.370 nan 0.000 0.203 253 M N 1.139 120.742 119.600 0.005 0.000 4.046 253 M HA -0.092 4.421 4.480 0.055 0.000 0.157 253 M C -1.865 174.409 176.300 -0.043 0.000 1.532 253 M CA -0.070 55.200 55.300 -0.049 0.000 1.097 253 M CB -0.454 32.105 32.600 -0.068 0.000 1.346 253 M HN 0.267 nan 8.290 nan 0.000 0.191 254 D N 5.317 125.685 120.400 -0.053 0.000 2.358 254 D HA 0.223 4.896 4.640 0.055 0.000 0.258 254 D C 1.326 177.593 176.300 -0.055 0.000 1.223 254 D CA 0.013 53.986 54.000 -0.045 0.000 0.886 254 D CB 0.781 41.554 40.800 -0.045 0.000 1.120 254 D HN 0.532 nan 8.370 nan 0.000 0.482 255 V N 3.101 122.989 119.914 -0.043 0.000 2.418 255 V HA -0.358 3.795 4.120 0.055 0.000 0.258 255 V C 2.317 178.371 176.094 -0.067 0.000 1.088 255 V CA 2.353 64.625 62.300 -0.047 0.000 1.091 255 V CB -0.692 31.110 31.823 -0.034 0.000 0.669 255 V HN 0.718 nan 8.190 nan 0.000 0.461 256 A N 0.515 123.294 122.820 -0.068 0.000 2.125 256 A HA -0.159 4.194 4.320 0.055 0.000 0.219 256 A C 1.902 179.414 177.584 -0.121 0.000 1.156 256 A CA 1.597 53.583 52.037 -0.085 0.000 0.671 256 A CB -0.299 18.660 19.000 -0.068 0.000 0.794 256 A HN 0.776 nan 8.150 nan 0.000 0.459 257 K N -0.680 119.648 120.400 -0.120 0.000 2.537 257 K HA 0.422 4.775 4.320 0.055 0.000 0.206 257 K C -0.834 175.678 176.600 -0.147 0.000 1.041 257 K CA -0.175 56.023 56.287 -0.150 0.000 1.090 257 K CB 0.369 32.800 32.500 -0.115 0.000 0.833 257 K HN 0.065 nan 8.250 nan 0.000 0.493 258 V N 2.407 122.243 119.914 -0.130 0.000 2.370 258 V HA 0.233 4.386 4.120 0.055 0.000 0.283 258 V C -0.542 175.509 176.094 -0.073 0.000 1.023 258 V CA -0.874 61.391 62.300 -0.058 0.000 0.857 258 V CB 0.249 32.052 31.823 -0.034 0.000 0.985 258 V HN 0.159 nan 8.190 nan 0.000 0.443 259 Y N 2.911 123.182 120.300 -0.047 0.000 2.497 259 Y HA 0.217 4.800 4.550 0.055 0.000 0.334 259 Y C 1.644 177.524 175.900 -0.034 0.000 1.199 259 Y CA 0.583 58.665 58.100 -0.029 0.000 1.425 259 Y CB 1.005 39.491 38.460 0.043 0.000 1.291 259 Y HN 0.758 nan 8.280 nan 0.000 0.562 260 T N -1.702 112.854 114.554 0.004 0.000 3.200 260 T HA 0.455 4.838 4.350 0.055 0.000 0.284 260 T C 0.988 175.489 174.700 -0.332 0.000 1.009 260 T CA 0.119 62.160 62.100 -0.098 0.000 0.907 260 T CB -0.036 68.769 68.868 -0.105 0.000 1.120 260 T HN 0.982 nan 8.240 nan 0.000 0.534 261 G N 1.078 109.673 108.800 -0.343 0.000 2.367 261 G HA2 -0.122 3.871 3.960 0.055 0.000 0.181 261 G HA3 -0.122 3.871 3.960 0.055 0.000 0.181 261 G C -0.270 174.251 174.900 -0.632 0.000 1.000 261 G CA -0.531 44.090 45.100 -0.798 0.000 0.693 261 G HN 0.557 nan 8.290 nan 0.000 0.480 262 E N 0.782 120.594 120.200 -0.647 0.000 2.422 262 E HA 0.562 4.945 4.350 0.055 0.000 0.260 262 E C 1.444 177.851 176.600 -0.322 0.000 1.108 262 E CA -0.027 55.740 56.400 -1.055 0.000 0.943 262 E CB 0.520 29.884 29.700 -0.561 0.000 0.961 262 E HN 0.072 nan 8.360 nan 0.000 0.443 263 M N 0.603 120.017 119.600 -0.310 0.000 2.447 263 M HA 0.159 4.672 4.480 0.055 0.000 0.266 263 M C 1.274 177.495 176.300 -0.131 0.000 1.120 263 M CA 1.128 56.309 55.300 -0.199 0.000 1.166 263 M CB -0.668 31.748 32.600 -0.307 0.000 1.349 263 M HN 0.655 nan 8.290 nan 0.000 0.463 264 G N -0.720 108.061 108.800 -0.032 0.000 2.930 264 G HA2 0.210 4.203 3.960 0.055 0.000 0.209 264 G HA3 0.210 4.203 3.960 0.055 0.000 0.209 264 G C -0.012 174.955 174.900 0.112 0.000 2.018 264 G CA -0.446 44.663 45.100 0.015 0.000 0.751 264 G HN 0.211 nan 8.290 nan 0.000 0.770 265 R N 0.188 120.735 120.500 0.078 0.000 2.537 265 R HA 0.276 4.649 4.340 0.055 0.000 0.280 265 R C -0.171 176.126 176.300 -0.006 0.000 1.058 265 R CA -0.540 55.597 56.100 0.063 0.000 1.057 265 R CB 0.352 30.668 30.300 0.027 0.000 0.973 265 R HN 0.256 nan 8.270 nan 0.000 0.438 266 L N 5.062 126.207 121.223 -0.130 0.000 2.593 266 L HA -0.114 4.259 4.340 0.055 0.000 0.287 266 L C 0.181 176.895 176.870 -0.260 0.000 1.243 266 L CA 1.077 55.633 54.840 -0.473 0.000 0.890 266 L CB 0.216 41.964 42.059 -0.519 0.000 1.134 266 L HN 0.754 nan 8.230 nan 0.000 0.502 267 K N 1.327 121.562 120.400 -0.274 0.000 3.274 267 K HA -0.213 4.140 4.320 0.055 0.000 0.300 267 K C 1.319 177.902 176.600 -0.029 0.000 1.230 267 K CA 1.200 57.407 56.287 -0.134 0.000 0.884 267 K CB -2.301 30.133 32.500 -0.111 0.000 1.242 267 K HN 0.912 nan 8.250 nan 0.000 0.467 268 S N -1.149 114.548 115.700 -0.005 0.000 2.474 268 S HA -0.077 4.426 4.470 0.055 0.000 0.235 268 S C 1.625 176.386 174.600 0.267 0.000 0.997 268 S CA 0.648 58.917 58.200 0.116 0.000 0.949 268 S CB -0.176 63.100 63.200 0.126 0.000 0.766 268 S HN 0.293 nan 8.310 nan 0.000 0.517 269 Y N 1.880 122.178 120.300 -0.004 0.000 2.337 269 Y HA 0.249 4.833 4.550 0.058 0.000 0.293 269 Y C 2.543 178.421 175.900 -0.036 0.000 1.123 269 Y CA 0.352 58.440 58.100 -0.021 0.000 1.201 269 Y CB -0.494 37.931 38.460 -0.059 0.000 1.011 269 Y HN 0.498 nan 8.280 nan 0.000 0.545 270 E N -0.301 119.975 120.200 0.128 0.000 2.140 270 E HA -0.043 4.340 4.350 0.055 0.000 0.191 270 E C -0.078 176.551 176.600 0.049 0.000 0.973 270 E CA 0.317 56.748 56.400 0.052 0.000 0.829 270 E CB 0.138 29.851 29.700 0.021 0.000 0.781 270 E HN 0.147 nan 8.360 nan 0.000 0.466 271 N N 2.544 121.284 118.700 0.067 0.000 2.955 271 N HA 0.086 4.859 4.740 0.055 0.000 0.242 271 N C -1.132 174.458 175.510 0.134 0.000 1.123 271 N CA -0.013 53.082 53.050 0.075 0.000 0.949 271 N CB 1.239 39.753 38.487 0.045 0.000 1.214 271 N HN 0.175 nan 8.380 nan 0.000 0.504 272 Q N 1.127 121.033 119.800 0.177 0.000 2.286 272 Q HA 0.136 4.509 4.340 0.055 0.000 0.267 272 Q C -0.076 176.148 176.000 0.375 0.000 1.028 272 Q CA 0.523 56.541 55.803 0.358 0.000 0.901 272 Q CB 1.567 30.489 28.738 0.307 0.000 1.183 272 Q HN 0.326 nan 8.270 nan 0.000 0.392 273 K N 4.548 125.101 120.400 0.255 0.000 2.601 273 K HA 0.369 4.722 4.320 0.055 0.000 0.249 273 K C -2.632 173.625 176.600 -0.571 0.000 0.966 273 K CA -1.720 54.550 56.287 -0.029 0.000 0.827 273 K CB 1.881 34.369 32.500 -0.021 0.000 1.178 273 K HN 0.250 nan 8.250 nan 0.000 0.437 274 P HA 0.144 nan 4.420 nan 0.000 0.272 274 P C -2.474 174.579 177.300 -0.412 0.000 1.240 274 P CA -0.920 61.655 63.100 -0.875 0.000 0.791 274 P CB -0.155 31.379 31.700 -0.276 0.000 0.978 275 P HA 0.289 nan 4.420 nan 0.000 0.277 275 P C -0.991 176.088 177.300 -0.368 0.000 1.240 275 P CA -0.054 62.891 63.100 -0.258 0.000 0.798 275 P CB 0.397 32.054 31.700 -0.072 0.000 0.979 276 F N 1.678 121.694 119.950 0.109 0.000 2.421 276 F HA 0.366 4.929 4.527 0.059 0.000 0.337 276 F C 0.906 176.796 175.800 0.150 0.000 1.105 276 F CA 0.293 58.387 58.000 0.157 0.000 1.049 276 F CB 1.364 40.507 39.000 0.239 0.000 1.139 276 F HN 0.360 nan 8.300 nan 0.000 0.479 277 D N 0.679 121.241 120.400 0.269 0.000 3.103 277 D HA 0.395 5.068 4.640 0.055 0.000 0.337 277 D C 0.556 176.689 176.300 -0.278 0.000 1.356 277 D CA -0.419 53.628 54.000 0.078 0.000 0.951 277 D CB 0.272 41.086 40.800 0.023 0.000 1.438 277 D HN 0.389 nan 8.370 nan 0.000 0.562 278 A N -0.437 121.890 122.820 -0.822 0.000 1.986 278 A HA -0.192 4.161 4.320 0.055 0.000 0.220 278 A C 1.693 179.146 177.584 -0.219 0.000 1.171 278 A CA 1.717 53.150 52.037 -1.006 0.000 0.640 278 A CB -0.703 17.869 19.000 -0.714 0.000 0.811 278 A HN 0.449 nan 8.150 nan 0.000 0.451 279 K N -1.421 118.909 120.400 -0.116 0.000 2.356 279 K HA 0.058 4.411 4.320 0.055 0.000 0.195 279 K C 0.511 177.132 176.600 0.034 0.000 1.037 279 K CA 0.505 56.772 56.287 -0.033 0.000 1.014 279 K CB 0.163 32.647 32.500 -0.026 0.000 0.815 279 K HN 0.524 nan 8.250 nan 0.000 0.507 280 N N 1.450 120.206 118.700 0.093 0.000 2.752 280 N HA 0.156 4.929 4.740 0.055 0.000 0.260 280 N C -2.903 172.853 175.510 0.411 0.000 1.562 280 N CA -1.547 51.633 53.050 0.215 0.000 0.788 280 N CB 1.149 39.707 38.487 0.119 0.000 1.192 280 N HN -0.143 nan 8.380 nan 0.000 0.503 281 P HA 0.034 nan 4.420 nan 0.000 0.272 281 P C -0.882 176.633 177.300 0.359 0.000 1.223 281 P CA -0.124 63.262 63.100 0.477 0.000 0.784 281 P CB 0.746 32.780 31.700 0.556 0.000 0.923 282 F N 3.011 122.977 119.950 0.025 0.000 2.411 282 F HA 0.304 4.861 4.527 0.050 0.000 0.350 282 F C -0.254 175.380 175.800 -0.278 0.000 1.114 282 F CA -0.860 56.861 58.000 -0.464 0.000 1.135 282 F CB 0.573 39.127 39.000 -0.742 0.000 1.120 282 F HN 0.030 nan 8.300 nan 0.000 0.495 283 L N 6.982 127.596 121.223 -1.016 0.000 2.385 283 L HA 0.357 4.730 4.340 0.055 0.000 0.285 283 L C 0.276 176.618 176.870 -0.880 0.000 1.125 283 L CA 0.053 54.447 54.840 -0.743 0.000 0.890 283 L CB -0.113 41.584 42.059 -0.604 0.000 1.251 283 L HN 0.705 nan 8.230 nan 0.000 0.445 284 A N 3.170 125.752 122.820 -0.396 0.000 2.331 284 A HA 0.765 5.118 4.320 0.055 0.000 0.283 284 A C 0.410 177.922 177.584 -0.121 0.000 1.142 284 A CA -0.337 51.643 52.037 -0.095 0.000 0.812 284 A CB 0.469 19.554 19.000 0.142 0.000 1.074 284 A HN 0.707 nan 8.150 nan 0.000 0.497 285 A N 2.204 124.977 122.820 -0.079 0.000 2.401 285 A HA 0.497 4.850 4.320 0.055 0.000 0.259 285 A C 0.122 177.656 177.584 -0.082 0.000 1.103 285 A CA -0.315 51.669 52.037 -0.089 0.000 0.789 285 A CB 0.042 19.006 19.000 -0.059 0.000 1.035 285 A HN 1.062 nan 8.150 nan 0.000 0.491 286 V N 4.199 124.041 119.914 -0.120 0.000 2.381 286 V HA 0.061 4.214 4.120 0.055 0.000 0.257 286 V C 1.765 177.799 176.094 -0.099 0.000 1.057 286 V CA 0.801 63.022 62.300 -0.133 0.000 1.013 286 V CB -0.268 31.444 31.823 -0.185 0.000 1.069 286 V HN 1.170 nan 8.190 nan 0.000 0.484 287 T N 2.251 116.759 114.554 -0.076 0.000 2.809 287 T HA 0.207 4.590 4.350 0.055 0.000 0.260 287 T C 0.718 175.383 174.700 -0.060 0.000 1.039 287 T CA 0.757 62.827 62.100 -0.050 0.000 1.141 287 T CB 0.242 69.098 68.868 -0.021 0.000 0.869 287 T HN 0.836 nan 8.240 nan 0.000 0.437 288 A N 0.838 123.606 122.820 -0.086 0.000 2.475 288 A HA 0.733 5.086 4.320 0.055 0.000 0.301 288 A C -1.127 176.398 177.584 -0.098 0.000 1.059 288 A CA -0.872 51.122 52.037 -0.072 0.000 0.710 288 A CB 1.504 20.479 19.000 -0.042 0.000 1.288 288 A HN 0.273 nan 8.150 nan 0.000 0.408 289 N N 1.036 119.696 118.700 -0.067 0.000 2.664 289 N HA 0.262 5.035 4.740 0.055 0.000 0.268 289 N C -1.045 174.451 175.510 -0.023 0.000 1.222 289 N CA -0.341 52.667 53.050 -0.070 0.000 0.805 289 N CB 0.824 39.253 38.487 -0.096 0.000 1.399 289 N HN 0.848 nan 8.380 nan 0.000 0.547 290 R N 1.013 121.515 120.500 0.003 0.000 2.750 290 R HA 0.500 4.873 4.340 0.055 0.000 0.281 290 R C -0.585 175.694 176.300 -0.036 0.000 0.972 290 R CA -0.989 55.108 56.100 -0.004 0.000 0.912 290 R CB 1.894 32.185 30.300 -0.014 0.000 1.187 290 R HN 0.153 nan 8.270 nan 0.000 0.464 291 K N 2.681 123.051 120.400 -0.050 0.000 2.379 291 K HA 0.074 4.427 4.320 0.055 0.000 0.284 291 K C 0.226 176.724 176.600 -0.170 0.000 1.044 291 K CA -0.169 56.022 56.287 -0.161 0.000 0.974 291 K CB 0.681 33.138 32.500 -0.072 0.000 0.962 291 K HN 0.722 nan 8.250 nan 0.000 0.474 292 L N 2.964 124.051 121.223 -0.227 0.000 2.202 292 L HA -0.048 4.325 4.340 0.055 0.000 0.205 292 L C 0.895 177.667 176.870 -0.163 0.000 1.083 292 L CA 0.059 54.757 54.840 -0.238 0.000 0.790 292 L CB -0.290 41.578 42.059 -0.319 0.000 0.942 292 L HN 0.742 nan 8.230 nan 0.000 0.452 293 N N 0.094 118.718 118.700 -0.127 0.000 2.530 293 N HA -0.005 4.768 4.740 0.055 0.000 0.277 293 N C 0.191 175.681 175.510 -0.032 0.000 1.168 293 N CA -0.199 52.825 53.050 -0.044 0.000 0.979 293 N CB 1.405 39.880 38.487 -0.020 0.000 1.141 293 N HN 0.027 nan 8.380 nan 0.000 0.459 294 Q N 0.850 120.652 119.800 0.004 0.000 2.212 294 Q HA 0.196 4.569 4.340 0.055 0.000 0.199 294 Q C 1.227 177.233 176.000 0.010 0.000 0.950 294 Q CA 0.968 56.772 55.803 0.002 0.000 0.863 294 Q CB -0.268 28.477 28.738 0.013 0.000 0.944 294 Q HN 0.825 nan 8.270 nan 0.000 0.465 295 G N -0.229 108.584 108.800 0.022 0.000 2.535 295 G HA2 0.289 4.282 3.960 0.055 0.000 0.282 295 G HA3 0.289 4.282 3.960 0.055 0.000 0.282 295 G C 0.385 175.303 174.900 0.031 0.000 1.350 295 G CA 0.226 45.341 45.100 0.025 0.000 1.039 295 G HN 0.263 nan 8.290 nan 0.000 0.509 296 T N -3.606 110.969 114.554 0.035 0.000 3.040 296 T HA 0.245 4.628 4.350 0.055 0.000 0.266 296 T C 1.383 176.113 174.700 0.050 0.000 1.005 296 T CA 0.339 62.465 62.100 0.045 0.000 0.906 296 T CB 0.439 69.329 68.868 0.035 0.000 1.082 296 T HN 0.505 nan 8.240 nan 0.000 0.531 297 E N 1.413 121.641 120.200 0.046 0.000 2.070 297 E HA -0.076 4.307 4.350 0.055 0.000 0.197 297 E C 0.808 177.446 176.600 0.063 0.000 1.004 297 E CA 1.107 57.537 56.400 0.049 0.000 0.805 297 E CB 0.203 29.931 29.700 0.047 0.000 0.744 297 E HN 0.557 nan 8.360 nan 0.000 0.451 298 R N -1.940 118.603 120.500 0.072 0.000 3.003 298 R HA 0.452 4.825 4.340 0.055 0.000 0.251 298 R C -0.972 175.401 176.300 0.122 0.000 1.265 298 R CA -0.805 55.352 56.100 0.095 0.000 1.026 298 R CB 0.865 31.217 30.300 0.086 0.000 1.307 298 R HN -0.035 nan 8.270 nan 0.000 0.475 299 H N 0.167 119.260 119.070 0.040 0.000 2.906 299 H HA 0.483 5.071 4.556 0.054 0.000 0.324 299 H C -1.688 173.659 175.328 0.033 0.000 0.973 299 H CA -0.455 55.609 56.048 0.027 0.000 1.321 299 H CB 0.625 30.398 29.762 0.018 0.000 1.535 299 H HN 0.240 nan 8.280 nan 0.000 0.518 300 L N 5.857 126.868 121.223 -0.354 0.000 2.322 300 L HA 0.519 4.892 4.340 0.055 0.000 0.281 300 L C -0.344 176.315 176.870 -0.352 0.000 1.014 300 L CA -0.494 54.220 54.840 -0.210 0.000 0.815 300 L CB 1.561 43.571 42.059 -0.082 0.000 1.247 300 L HN 0.687 nan 8.230 nan 0.000 0.421 301 M N 1.014 120.501 119.600 -0.189 0.000 2.644 301 M HA 0.568 5.081 4.480 0.055 0.000 0.304 301 M C -1.246 175.023 176.300 -0.051 0.000 1.215 301 M CA -0.709 54.507 55.300 -0.140 0.000 0.871 301 M CB 2.448 35.020 32.600 -0.046 0.000 1.740 301 M HN 0.550 nan 8.290 nan 0.000 0.464 302 H N 2.563 121.550 119.070 -0.137 0.000 2.589 302 H HA 0.671 5.254 4.556 0.044 0.000 0.335 302 H C -2.447 172.805 175.328 -0.125 0.000 1.019 302 H CA -0.505 55.484 56.048 -0.098 0.000 1.213 302 H CB 1.445 31.151 29.762 -0.093 0.000 1.472 302 H HN 0.727 nan 8.280 nan 0.000 0.508 303 L N 4.050 124.954 121.223 -0.531 0.000 2.354 303 L HA 0.389 4.762 4.340 0.055 0.000 0.269 303 L C -0.212 176.323 176.870 -0.558 0.000 1.005 303 L CA -0.587 53.997 54.840 -0.427 0.000 0.819 303 L CB 2.157 44.031 42.059 -0.309 0.000 1.311 303 L HN 0.620 nan 8.230 nan 0.000 0.423 304 E N 3.020 122.991 120.200 -0.381 0.000 2.216 304 E HA 0.535 4.918 4.350 0.055 0.000 0.260 304 E C -1.443 175.075 176.600 -0.136 0.000 0.880 304 E CA -0.474 55.745 56.400 -0.302 0.000 0.765 304 E CB 1.992 31.489 29.700 -0.339 0.000 1.174 304 E HN 0.371 nan 8.360 nan 0.000 0.417 305 L N 2.406 123.585 121.223 -0.073 0.000 2.282 305 L HA 0.350 4.723 4.340 0.055 0.000 0.288 305 L C -0.099 176.785 176.870 0.022 0.000 1.033 305 L CA -0.958 53.856 54.840 -0.044 0.000 0.807 305 L CB 1.021 43.044 42.059 -0.059 0.000 1.209 305 L HN 0.463 nan 8.230 nan 0.000 0.423 306 D N 4.204 124.631 120.400 0.045 0.000 2.352 306 D HA 0.177 4.850 4.640 0.055 0.000 0.245 306 D C 0.636 177.031 176.300 0.159 0.000 1.224 306 D CA -0.197 53.855 54.000 0.086 0.000 0.879 306 D CB 0.876 41.719 40.800 0.073 0.000 1.057 306 D HN 0.499 nan 8.370 nan 0.000 0.491 307 I N 0.431 121.045 120.570 0.073 0.000 3.884 307 I HA 0.277 4.480 4.170 0.055 0.000 0.330 307 I C 0.057 176.064 176.117 -0.183 0.000 1.451 307 I CA -0.660 60.586 61.300 -0.092 0.000 1.165 307 I CB 0.105 38.013 38.000 -0.154 0.000 1.097 307 I HN -0.037 nan 8.210 nan 0.000 0.404 308 S N 2.388 118.082 115.700 -0.011 0.000 2.552 308 S HA -0.009 4.494 4.470 0.055 0.000 0.289 308 S C 0.584 175.173 174.600 -0.018 0.000 1.304 308 S CA 0.395 58.594 58.200 -0.002 0.000 1.063 308 S CB 0.210 63.440 63.200 0.050 0.000 0.848 308 S HN 0.645 nan 8.310 nan 0.000 0.499 309 D N 0.365 120.752 120.400 -0.022 0.000 3.028 309 D HA -0.170 4.503 4.640 0.055 0.000 0.207 309 D C 1.131 177.415 176.300 -0.026 0.000 1.100 309 D CA 1.598 55.610 54.000 0.019 0.000 0.995 309 D CB -1.722 39.136 40.800 0.097 0.000 1.108 309 D HN 0.634 nan 8.370 nan 0.000 0.421 310 S N -0.391 115.127 115.700 -0.305 0.000 2.501 310 S HA 0.059 4.562 4.470 0.055 0.000 0.220 310 S C 1.102 175.678 174.600 -0.040 0.000 0.997 310 S CA 0.914 58.812 58.200 -0.503 0.000 0.919 310 S CB 0.313 62.553 63.200 -1.600 0.000 0.778 310 S HN 0.339 nan 8.310 nan 0.000 0.523 311 K N 0.024 120.398 120.400 -0.044 0.000 3.407 311 K HA -0.131 4.222 4.320 0.055 0.000 0.312 311 K C -0.567 176.055 176.600 0.036 0.000 1.302 311 K CA 0.881 57.181 56.287 0.022 0.000 0.931 311 K CB -1.991 30.548 32.500 0.065 0.000 1.257 311 K HN 0.544 nan 8.250 nan 0.000 0.454 312 I N 1.826 122.396 120.570 -0.001 0.000 2.529 312 I HA 0.057 4.260 4.170 0.055 0.000 0.284 312 I C 0.838 177.003 176.117 0.081 0.000 1.082 312 I CA 0.105 61.438 61.300 0.055 0.000 1.406 312 I CB 0.591 38.602 38.000 0.018 0.000 1.405 312 I HN 0.041 nan 8.210 nan 0.000 0.548 313 R N 5.587 126.152 120.500 0.109 0.000 2.732 313 R HA 0.675 5.048 4.340 0.055 0.000 0.278 313 R C -1.380 175.034 176.300 0.190 0.000 0.976 313 R CA -0.788 55.369 56.100 0.095 0.000 0.963 313 R CB 2.182 32.510 30.300 0.046 0.000 1.150 313 R HN 0.619 nan 8.270 nan 0.000 0.478 314 Y N -1.754 118.544 120.300 -0.004 0.000 2.677 314 Y HA 0.498 5.077 4.550 0.048 0.000 0.334 314 Y C -1.712 174.175 175.900 -0.020 0.000 1.196 314 Y CA -1.153 56.946 58.100 -0.001 0.000 1.059 314 Y CB 1.631 40.086 38.460 -0.008 0.000 1.315 314 Y HN 0.352 nan 8.280 nan 0.000 0.455 315 E N 0.914 121.173 120.200 0.099 0.000 2.343 315 E HA 0.380 4.763 4.350 0.055 0.000 0.270 315 E C -1.159 175.542 176.600 0.168 0.000 0.895 315 E CA -1.013 55.367 56.400 -0.034 0.000 0.767 315 E CB 2.343 32.028 29.700 -0.025 0.000 1.248 315 E HN 0.735 nan 8.360 nan 0.000 0.440 316 S N 0.091 115.857 115.700 0.110 0.000 2.573 316 S HA 0.281 4.784 4.470 0.055 0.000 0.297 316 S C 1.179 175.985 174.600 0.344 0.000 1.280 316 S CA 1.151 59.499 58.200 0.247 0.000 1.061 316 S CB 0.248 63.593 63.200 0.242 0.000 0.812 316 S HN 0.826 nan 8.310 nan 0.000 0.500 317 G N 2.824 111.811 108.800 0.312 0.000 2.232 317 G HA2 -0.187 3.806 3.960 0.055 0.000 0.226 317 G HA3 -0.187 3.806 3.960 0.055 0.000 0.226 317 G C -0.129 174.770 174.900 -0.003 0.000 0.996 317 G CA -0.052 45.244 45.100 0.326 0.000 0.626 317 G HN 0.624 nan 8.290 nan 0.000 0.509 318 D N 0.596 120.996 120.400 -0.001 0.000 2.414 318 D HA 0.520 5.193 4.640 0.055 0.000 0.251 318 D C 0.347 176.446 176.300 -0.335 0.000 1.252 318 D CA 0.120 54.060 54.000 -0.100 0.000 0.999 318 D CB 0.264 41.117 40.800 0.088 0.000 1.093 318 D HN 0.372 nan 8.370 nan 0.000 0.515 319 H N -0.904 118.194 119.070 0.048 0.000 2.622 319 H HA 0.474 5.063 4.556 0.055 0.000 0.363 319 H C -0.829 174.480 175.328 -0.032 0.000 1.151 319 H CA -0.719 55.333 56.048 0.008 0.000 1.184 319 H CB 1.912 31.711 29.762 0.061 0.000 1.643 319 H HN 0.002 nan 8.280 nan 0.000 0.531 320 V N 1.454 121.391 119.914 0.039 0.000 2.495 320 V HA 0.720 4.873 4.120 0.055 0.000 0.298 320 V C -0.644 175.277 176.094 -0.288 0.000 1.031 320 V CA -0.462 61.754 62.300 -0.140 0.000 0.871 320 V CB 1.013 32.754 31.823 -0.137 0.000 0.988 320 V HN 0.931 nan 8.190 nan 0.000 0.432 321 A N 6.115 128.497 122.820 -0.729 0.000 2.324 321 A HA 0.910 5.263 4.320 0.055 0.000 0.330 321 A C -0.521 176.633 177.584 -0.717 0.000 1.165 321 A CA -0.146 51.214 52.037 -1.129 0.000 0.813 321 A CB 1.739 19.440 19.000 -2.164 0.000 1.197 321 A HN 1.947 nan 8.150 nan 0.000 0.484 322 V N -0.619 119.014 119.914 -0.469 0.000 2.876 322 V HA 0.697 4.850 4.120 0.055 0.000 0.312 322 V C -1.393 174.536 176.094 -0.276 0.000 1.085 322 V CA -0.886 61.306 62.300 -0.180 0.000 0.945 322 V CB 1.339 33.242 31.823 0.133 0.000 1.017 322 V HN 0.722 nan 8.190 nan 0.000 0.428 323 Y N 5.339 125.647 120.300 0.014 0.000 2.434 323 Y HA 0.580 5.163 4.550 0.055 0.000 0.341 323 Y C -1.947 173.652 175.900 -0.503 0.000 0.965 323 Y CA -1.932 56.118 58.100 -0.084 0.000 1.205 323 Y CB 1.659 40.181 38.460 0.103 0.000 1.121 323 Y HN 0.585 nan 8.280 nan 0.000 0.507 324 P HA 0.428 nan 4.420 nan 0.000 0.282 324 P C -1.150 175.564 177.300 -0.976 0.000 1.287 324 P CA -0.542 61.662 63.100 -1.494 0.000 0.792 324 P CB 1.606 32.850 31.700 -0.759 0.000 1.163 325 A N 1.000 123.103 122.820 -1.195 0.000 2.343 325 A HA 0.446 4.799 4.320 0.055 0.000 0.316 325 A C 0.096 177.413 177.584 -0.445 0.000 1.104 325 A CA -0.748 50.880 52.037 -0.682 0.000 0.768 325 A CB 0.324 19.050 19.000 -0.456 0.000 1.213 325 A HN 0.471 nan 8.150 nan 0.000 0.456 326 N N 1.252 119.715 118.700 -0.395 0.000 2.371 326 N HA 0.006 4.779 4.740 0.055 0.000 0.243 326 N C -0.369 175.027 175.510 -0.189 0.000 1.287 326 N CA 0.107 53.007 53.050 -0.250 0.000 0.911 326 N CB 0.542 38.884 38.487 -0.242 0.000 1.142 326 N HN 0.771 nan 8.380 nan 0.000 0.451 327 D N 0.110 120.430 120.400 -0.132 0.000 2.434 327 D HA -0.043 4.630 4.640 0.055 0.000 0.252 327 D C 1.070 177.301 176.300 -0.115 0.000 1.185 327 D CA 0.087 54.030 54.000 -0.096 0.000 0.886 327 D CB 0.586 41.332 40.800 -0.090 0.000 1.148 327 D HN 0.487 nan 8.370 nan 0.000 0.483 328 S N 3.638 119.282 115.700 -0.093 0.000 2.383 328 S HA -0.223 4.280 4.470 0.055 0.000 0.229 328 S C 2.010 176.562 174.600 -0.079 0.000 1.030 328 S CA 1.017 59.162 58.200 -0.092 0.000 1.002 328 S CB -0.291 62.871 63.200 -0.062 0.000 0.829 328 S HN 0.535 nan 8.310 nan 0.000 0.467 329 A N 1.826 124.604 122.820 -0.069 0.000 1.902 329 A HA 0.066 4.419 4.320 0.055 0.000 0.217 329 A C 2.244 179.782 177.584 -0.078 0.000 1.181 329 A CA 1.576 53.576 52.037 -0.062 0.000 0.623 329 A CB -0.929 18.038 19.000 -0.054 0.000 0.818 329 A HN 0.492 nan 8.150 nan 0.000 0.443 330 L N -0.125 121.036 121.223 -0.104 0.000 2.046 330 L HA -0.122 4.251 4.340 0.055 0.000 0.208 330 L C 2.476 179.270 176.870 -0.126 0.000 1.077 330 L CA 1.796 56.554 54.840 -0.136 0.000 0.747 330 L CB -0.467 41.477 42.059 -0.192 0.000 0.896 330 L HN 0.180 nan 8.230 nan 0.000 0.432 331 V N -0.058 119.782 119.914 -0.124 0.000 2.295 331 V HA -0.340 3.813 4.120 0.055 0.000 0.246 331 V C 2.208 178.253 176.094 -0.081 0.000 1.049 331 V CA 2.264 64.496 62.300 -0.113 0.000 1.024 331 V CB -0.920 30.826 31.823 -0.128 0.000 0.648 331 V HN 0.564 nan 8.190 nan 0.000 0.447 332 N N -0.321 118.338 118.700 -0.069 0.000 2.069 332 N HA -0.260 4.513 4.740 0.055 0.000 0.191 332 N C 1.945 177.429 175.510 -0.044 0.000 1.031 332 N CA 1.469 54.490 53.050 -0.048 0.000 0.852 332 N CB -0.180 38.282 38.487 -0.041 0.000 1.018 332 N HN 0.592 nan 8.380 nan 0.000 0.423 333 Q N 0.557 120.327 119.800 -0.049 0.000 2.124 333 Q HA -0.084 4.289 4.340 0.055 0.000 0.202 333 Q C 2.079 178.056 176.000 -0.039 0.000 0.977 333 Q CA 0.903 56.683 55.803 -0.039 0.000 0.850 333 Q CB -0.021 28.693 28.738 -0.040 0.000 0.901 333 Q HN 0.472 nan 8.270 nan 0.000 0.429 334 I N 0.184 120.723 120.570 -0.053 0.000 2.179 334 I HA -0.210 3.993 4.170 0.055 0.000 0.242 334 I C 2.338 178.422 176.117 -0.054 0.000 1.088 334 I CA 1.208 62.477 61.300 -0.051 0.000 1.357 334 I CB -0.579 37.381 38.000 -0.066 0.000 1.051 334 I HN 0.277 nan 8.210 nan 0.000 0.409 335 G N -0.008 108.758 108.800 -0.056 0.000 2.418 335 G HA2 -0.285 3.708 3.960 0.055 0.000 0.217 335 G HA3 -0.285 3.708 3.960 0.055 0.000 0.217 335 G C 1.542 176.416 174.900 -0.043 0.000 1.158 335 G CA 0.799 45.865 45.100 -0.057 0.000 0.771 335 G HN 0.435 nan 8.290 nan 0.000 0.545 336 E N -0.053 120.128 120.200 -0.031 0.000 2.031 336 E HA -0.109 4.274 4.350 0.055 0.000 0.193 336 E C 2.366 178.955 176.600 -0.018 0.000 0.994 336 E CA 0.860 57.247 56.400 -0.021 0.000 0.800 336 E CB -0.230 29.460 29.700 -0.017 0.000 0.752 336 E HN 0.439 nan 8.360 nan 0.000 0.447 337 I N 0.643 121.203 120.570 -0.016 0.000 2.614 337 I HA -0.196 4.007 4.170 0.055 0.000 0.258 337 I C 1.614 177.724 176.117 -0.012 0.000 1.189 337 I CA 0.727 62.024 61.300 -0.006 0.000 1.462 337 I CB 0.209 38.211 38.000 0.005 0.000 1.092 337 I HN 0.189 nan 8.210 nan 0.000 0.442 338 L N 0.202 121.406 121.223 -0.032 0.000 2.607 338 L HA 0.280 4.653 4.340 0.055 0.000 0.228 338 L C 1.463 178.302 176.870 -0.051 0.000 1.123 338 L CA 0.517 55.327 54.840 -0.050 0.000 0.890 338 L CB -0.257 41.752 42.059 -0.084 0.000 1.103 338 L HN 0.404 nan 8.230 nan 0.000 0.468 339 G N 1.075 109.853 108.800 -0.036 0.000 2.225 339 G HA2 -0.288 3.705 3.960 0.055 0.000 0.267 339 G HA3 -0.288 3.705 3.960 0.055 0.000 0.267 339 G C 0.302 175.180 174.900 -0.037 0.000 1.024 339 G CA 0.357 45.440 45.100 -0.028 0.000 0.784 339 G HN 0.502 nan 8.290 nan 0.000 0.507 340 A N -0.443 122.342 122.820 -0.059 0.000 2.303 340 A HA 0.621 4.974 4.320 0.055 0.000 0.317 340 A C 0.107 177.676 177.584 -0.026 0.000 1.149 340 A CA 0.009 52.002 52.037 -0.074 0.000 0.822 340 A CB 0.906 19.800 19.000 -0.176 0.000 1.131 340 A HN 0.379 nan 8.150 nan 0.000 0.493 341 D N 2.337 122.749 120.400 0.021 0.000 2.365 341 D HA 0.244 4.917 4.640 0.055 0.000 0.237 341 D C 0.768 177.155 176.300 0.143 0.000 1.190 341 D CA -0.144 53.896 54.000 0.066 0.000 0.867 341 D CB 0.406 41.251 40.800 0.076 0.000 1.050 341 D HN 0.411 nan 8.370 nan 0.000 0.491 342 L N 2.456 123.746 121.223 0.112 0.000 2.376 342 L HA -0.022 4.351 4.340 0.055 0.000 0.219 342 L C 0.967 177.939 176.870 0.170 0.000 1.133 342 L CA 0.577 55.521 54.840 0.173 0.000 0.816 342 L CB 0.032 42.139 42.059 0.081 0.000 0.933 342 L HN 0.328 nan 8.230 nan 0.000 0.449 343 D N -0.275 120.191 120.400 0.111 0.000 2.328 343 D HA 0.060 4.733 4.640 0.055 0.000 0.221 343 D C 0.567 176.899 176.300 0.054 0.000 1.072 343 D CA 0.208 54.248 54.000 0.068 0.000 0.850 343 D CB 0.477 41.304 40.800 0.045 0.000 0.922 343 D HN 0.012 nan 8.370 nan 0.000 0.516 344 V N 2.003 121.970 119.914 0.088 0.000 2.585 344 V HA 0.007 4.160 4.120 0.055 0.000 0.296 344 V C 0.837 176.877 176.094 -0.089 0.000 1.035 344 V CA -0.071 62.248 62.300 0.032 0.000 1.084 344 V CB 1.016 32.909 31.823 0.117 0.000 0.953 344 V HN 0.003 nan 8.190 nan 0.000 0.483 345 I N 7.337 127.882 120.570 -0.043 0.000 2.342 345 I HA 0.463 4.666 4.170 0.055 0.000 0.291 345 I C 0.113 176.222 176.117 -0.014 0.000 1.010 345 I CA -0.052 61.235 61.300 -0.022 0.000 1.308 345 I CB 1.105 39.136 38.000 0.050 0.000 1.400 345 I HN 0.768 nan 8.210 nan 0.000 0.488 346 M N 4.199 123.769 119.600 -0.051 0.000 2.924 346 M HA 0.667 5.180 4.480 0.055 0.000 0.271 346 M C -1.216 175.103 176.300 0.033 0.000 1.280 346 M CA -0.540 54.714 55.300 -0.077 0.000 0.813 346 M CB 1.894 34.327 32.600 -0.278 0.000 1.658 346 M HN 0.138 nan 8.290 nan 0.000 0.467 347 S N 0.141 115.833 115.700 -0.013 0.000 2.546 347 S HA 0.835 5.338 4.470 0.055 0.000 0.274 347 S C -1.560 173.018 174.600 -0.036 0.000 1.121 347 S CA -0.758 57.442 58.200 -0.001 0.000 0.887 347 S CB 1.577 64.875 63.200 0.163 0.000 1.094 347 S HN 0.694 nan 8.310 nan 0.000 0.474 348 L N 3.375 124.538 121.223 -0.099 0.000 2.294 348 L HA 0.502 4.875 4.340 0.055 0.000 0.283 348 L C -0.908 176.015 176.870 0.089 0.000 1.015 348 L CA -0.709 54.081 54.840 -0.084 0.000 0.831 348 L CB 0.987 42.832 42.059 -0.355 0.000 1.217 348 L HN 0.497 nan 8.230 nan 0.000 0.420 349 N N 2.593 121.408 118.700 0.192 0.000 2.400 349 N HA 0.186 4.959 4.740 0.055 0.000 0.288 349 N C -0.422 175.218 175.510 0.218 0.000 1.024 349 N CA -0.507 52.655 53.050 0.186 0.000 0.894 349 N CB 1.443 39.994 38.487 0.107 0.000 1.173 349 N HN 0.475 nan 8.380 nan 0.000 0.487 350 N N 1.384 120.184 118.700 0.166 0.000 2.359 350 N HA -0.050 4.723 4.740 0.055 0.000 0.261 350 N C 0.939 176.381 175.510 -0.113 0.000 1.267 350 N CA -0.104 52.883 53.050 -0.103 0.000 0.864 350 N CB 0.581 38.983 38.487 -0.141 0.000 1.063 350 N HN 0.449 nan 8.380 nan 0.000 0.474 351 L N 1.383 122.505 121.223 -0.168 0.000 2.551 351 L HA -0.022 4.351 4.340 0.055 0.000 0.228 351 L C 0.491 177.297 176.870 -0.108 0.000 1.153 351 L CA 0.420 55.193 54.840 -0.112 0.000 0.851 351 L CB -0.218 41.770 42.059 -0.118 0.000 0.959 351 L HN 0.610 nan 8.230 nan 0.000 0.451 352 D N 0.339 120.660 120.400 -0.131 0.000 2.467 352 D HA 0.048 4.721 4.640 0.055 0.000 0.220 352 D C 0.897 177.149 176.300 -0.080 0.000 1.103 352 D CA -0.136 53.803 54.000 -0.100 0.000 0.886 352 D CB 0.805 41.538 40.800 -0.112 0.000 1.025 352 D HN 0.131 nan 8.370 nan 0.000 0.514 353 E N 1.715 121.880 120.200 -0.059 0.000 2.401 353 E HA -0.139 4.244 4.350 0.055 0.000 0.199 353 E C 0.891 177.468 176.600 -0.039 0.000 1.023 353 E CA 0.671 57.043 56.400 -0.047 0.000 0.859 353 E CB 0.460 30.140 29.700 -0.033 0.000 0.780 353 E HN 0.514 nan 8.360 nan 0.000 0.523 354 E N 0.470 120.650 120.200 -0.035 0.000 2.299 354 E HA -0.004 4.379 4.350 0.055 0.000 0.193 354 E C 0.972 177.563 176.600 -0.016 0.000 0.998 354 E CA 0.148 56.536 56.400 -0.020 0.000 0.851 354 E CB -0.024 29.668 29.700 -0.013 0.000 0.795 354 E HN -0.054 nan 8.360 nan 0.000 0.492 355 S N 1.417 117.098 115.700 -0.031 0.000 2.572 355 S HA 0.050 4.553 4.470 0.055 0.000 0.279 355 S C 1.010 175.597 174.600 -0.023 0.000 1.341 355 S CA -0.470 57.716 58.200 -0.022 0.000 1.043 355 S CB 0.452 63.625 63.200 -0.045 0.000 0.887 355 S HN 0.038 nan 8.310 nan 0.000 0.516 356 N N 2.549 121.248 118.700 -0.001 0.000 2.463 356 N HA -0.014 4.759 4.740 0.055 0.000 0.181 356 N C 0.131 175.628 175.510 -0.021 0.000 1.078 356 N CA 0.362 53.407 53.050 -0.010 0.000 0.902 356 N CB -0.010 38.480 38.487 0.006 0.000 0.970 356 N HN 0.569 nan 8.380 nan 0.000 0.451 357 K N 2.170 122.564 120.400 -0.010 0.000 2.142 357 K HA 0.086 4.439 4.320 0.055 0.000 0.250 357 K C 0.705 177.286 176.600 -0.032 0.000 1.148 357 K CA -0.232 56.056 56.287 0.002 0.000 1.040 357 K CB 0.278 32.807 32.500 0.049 0.000 1.569 357 K HN -0.222 nan 8.250 nan 0.000 0.361 358 K N 1.531 121.840 120.400 -0.151 0.000 2.211 358 K HA -0.052 4.301 4.320 0.055 0.000 0.203 358 K C 0.037 176.271 176.600 -0.609 0.000 1.050 358 K CA 1.181 57.227 56.287 -0.402 0.000 0.945 358 K CB -0.081 32.075 32.500 -0.573 0.000 0.732 358 K HN 0.618 nan 8.250 nan 0.000 0.451 359 H N -1.952 117.094 119.070 -0.040 0.000 2.985 359 H HA 0.136 4.725 4.556 0.055 0.000 0.360 359 H C -2.052 173.003 175.328 -0.454 0.000 1.221 359 H CA -1.588 54.278 56.048 -0.304 0.000 1.121 359 H CB 2.096 31.616 29.762 -0.404 0.000 1.854 359 H HN -0.256 nan 8.280 nan 0.000 0.551 360 P HA -0.010 nan 4.420 nan 0.000 0.231 360 P C -0.666 176.446 177.300 -0.313 0.000 1.168 360 P CA 0.958 63.684 63.100 -0.623 0.000 0.779 360 P CB 0.526 31.675 31.700 -0.918 0.000 0.844 361 F N -4.367 115.424 119.950 -0.265 0.000 2.807 361 F HA 0.626 5.186 4.527 0.055 0.000 0.316 361 F C -3.217 172.230 175.800 -0.589 0.000 1.162 361 F CA -3.214 54.532 58.000 -0.423 0.000 0.910 361 F CB -0.430 38.341 39.000 -0.381 0.000 1.314 361 F HN -0.465 nan 8.300 nan 0.000 0.454 362 P HA 0.140 nan 4.420 nan 0.000 0.260 362 P C -0.927 175.942 177.300 -0.717 0.000 1.172 362 P CA 0.321 62.795 63.100 -1.043 0.000 0.760 362 P CB 0.195 30.965 31.700 -1.550 0.000 0.773 363 C N 5.765 124.597 119.300 -0.781 0.000 2.898 363 C HA 0.572 5.065 4.460 0.055 0.000 0.304 363 C C -2.201 172.628 174.990 -0.268 0.000 1.237 363 C CA -1.524 57.201 59.018 -0.489 0.000 1.529 363 C CB 2.239 29.498 27.740 -0.801 0.000 2.021 363 C HN 0.499 nan 8.230 nan 0.000 0.474 364 P HA 0.407 nan 4.420 nan 0.000 0.274 364 P C -0.613 176.745 177.300 0.096 0.000 1.237 364 P CA 0.540 63.626 63.100 -0.023 0.000 0.793 364 P CB 1.226 32.847 31.700 -0.131 0.000 0.977 365 T N -0.894 113.714 114.554 0.090 0.000 2.733 365 T HA 0.428 4.811 4.350 0.055 0.000 0.312 365 T C -0.957 173.760 174.700 0.028 0.000 1.590 365 T CA -0.406 61.768 62.100 0.124 0.000 1.005 365 T CB 0.704 69.725 68.868 0.254 0.000 1.528 365 T HN 0.615 nan 8.240 nan 0.000 0.496 366 T N 0.630 115.190 114.554 0.011 0.000 2.918 366 T HA 0.472 4.855 4.350 0.055 0.000 0.283 366 T C 0.831 175.507 174.700 -0.042 0.000 1.001 366 T CA -0.350 61.713 62.100 -0.062 0.000 1.041 366 T CB 0.581 69.447 68.868 -0.002 0.000 1.028 366 T HN 0.546 nan 8.240 nan 0.000 0.511 367 Y N 0.277 120.604 120.300 0.046 0.000 2.224 367 Y HA -0.026 4.557 4.550 0.055 0.000 0.289 367 Y C 2.961 178.832 175.900 -0.048 0.000 1.146 367 Y CA 1.335 59.444 58.100 0.014 0.000 1.182 367 Y CB -0.530 37.940 38.460 0.017 0.000 0.983 367 Y HN 0.655 nan 8.280 nan 0.000 0.524 368 R N -0.245 120.324 120.500 0.116 0.000 2.083 368 R HA -0.171 4.202 4.340 0.055 0.000 0.237 368 R C 2.026 178.294 176.300 -0.053 0.000 1.137 368 R CA 2.159 58.269 56.100 0.016 0.000 0.951 368 R CB -0.491 29.820 30.300 0.019 0.000 0.851 368 R HN 0.249 nan 8.270 nan 0.000 0.434 369 T N 0.565 115.102 114.554 -0.028 0.000 2.746 369 T HA -0.114 4.269 4.350 0.055 0.000 0.267 369 T C 1.762 176.319 174.700 -0.239 0.000 1.039 369 T CA 1.342 63.412 62.100 -0.050 0.000 1.142 369 T CB -0.258 68.605 68.868 -0.008 0.000 0.866 369 T HN 0.474 nan 8.240 nan 0.000 0.444 370 A N 1.210 123.896 122.820 -0.224 0.000 1.873 370 A HA 0.052 4.405 4.320 0.055 0.000 0.215 370 A C 2.251 179.614 177.584 -0.369 0.000 1.186 370 A CA 1.136 52.920 52.037 -0.422 0.000 0.616 370 A CB -0.808 17.833 19.000 -0.599 0.000 0.823 370 A HN 0.477 nan 8.150 nan 0.000 0.442 371 L N -0.634 120.452 121.223 -0.229 0.000 2.275 371 L HA -0.110 4.263 4.340 0.055 0.000 0.215 371 L C 2.504 179.218 176.870 -0.259 0.000 1.119 371 L CA 1.439 56.162 54.840 -0.194 0.000 0.790 371 L CB -0.469 41.517 42.059 -0.122 0.000 0.919 371 L HN 0.365 nan 8.230 nan 0.000 0.443 372 T N -1.950 112.394 114.554 -0.350 0.000 2.939 372 T HA -0.056 4.327 4.350 0.055 0.000 0.254 372 T C 1.236 175.495 174.700 -0.734 0.000 1.041 372 T CA 1.135 62.896 62.100 -0.565 0.000 1.142 372 T CB -0.043 68.385 68.868 -0.733 0.000 0.874 372 T HN 0.227 nan 8.240 nan 0.000 0.452 373 Y N -1.463 118.573 120.300 -0.440 0.000 2.483 373 Y HA 0.325 4.907 4.550 0.054 0.000 0.258 373 Y C 1.282 176.970 175.900 -0.355 0.000 1.083 373 Y CA -0.390 57.425 58.100 -0.475 0.000 1.283 373 Y CB 0.413 38.476 38.460 -0.661 0.000 1.178 373 Y HN 0.170 nan 8.280 nan 0.000 0.515 374 Y N -0.638 119.596 120.300 -0.110 0.000 2.462 374 Y HA 0.395 4.978 4.550 0.055 0.000 0.253 374 Y C 0.175 175.973 175.900 -0.170 0.000 1.095 374 Y CA -0.839 57.157 58.100 -0.173 0.000 1.283 374 Y CB 0.250 38.500 38.460 -0.350 0.000 1.138 374 Y HN -0.172 nan 8.280 nan 0.000 0.522 375 L N 0.561 121.737 121.223 -0.077 0.000 2.346 375 L HA 0.361 4.734 4.340 0.055 0.000 0.274 375 L C -0.576 176.267 176.870 -0.046 0.000 1.007 375 L CA -1.030 53.778 54.840 -0.054 0.000 0.818 375 L CB 1.528 43.529 42.059 -0.097 0.000 1.284 375 L HN -0.155 nan 8.230 nan 0.000 0.424 376 D N 3.304 123.700 120.400 -0.006 0.000 2.339 376 D HA 0.208 4.881 4.640 0.055 0.000 0.241 376 D C 0.461 176.754 176.300 -0.011 0.000 1.183 376 D CA -0.152 53.844 54.000 -0.006 0.000 0.859 376 D CB 0.928 41.741 40.800 0.022 0.000 1.067 376 D HN 0.510 nan 8.370 nan 0.000 0.484 377 I N 0.959 121.502 120.570 -0.045 0.000 4.009 377 I HA 0.197 4.400 4.170 0.055 0.000 0.331 377 I C 0.674 176.751 176.117 -0.067 0.000 1.462 377 I CA -0.265 61.001 61.300 -0.057 0.000 1.117 377 I CB 0.400 38.334 38.000 -0.110 0.000 1.091 377 I HN 0.208 nan 8.210 nan 0.000 0.410 378 T N -3.578 110.965 114.554 -0.019 0.000 2.964 378 T HA 0.277 4.660 4.350 0.055 0.000 0.249 378 T C 0.826 175.596 174.700 0.116 0.000 1.000 378 T CA -0.168 61.949 62.100 0.028 0.000 0.992 378 T CB -0.174 68.693 68.868 -0.002 0.000 1.087 378 T HN 0.138 nan 8.240 nan 0.000 0.489 379 N N 3.147 121.897 118.700 0.084 0.000 2.513 379 N HA 0.353 5.126 4.740 0.055 0.000 0.274 379 N C -2.869 172.696 175.510 0.092 0.000 1.189 379 N CA -1.577 51.526 53.050 0.088 0.000 0.975 379 N CB 0.635 39.164 38.487 0.071 0.000 1.157 379 N HN 0.159 nan 8.380 nan 0.000 0.465 380 P HA 0.141 nan 4.420 nan 0.000 0.264 380 P C -2.302 175.075 177.300 0.130 0.000 1.193 380 P CA -0.471 62.669 63.100 0.067 0.000 0.763 380 P CB -0.091 31.616 31.700 0.012 0.000 0.810 381 P HA 0.078 nan 4.420 nan 0.000 0.268 381 P C 0.144 177.616 177.300 0.288 0.000 1.205 381 P CA 0.157 63.373 63.100 0.193 0.000 0.771 381 P CB 0.486 32.300 31.700 0.191 0.000 0.858 382 R N 1.289 121.930 120.500 0.234 0.000 2.707 382 R HA 0.084 4.457 4.340 0.055 0.000 0.270 382 R C 1.764 178.166 176.300 0.169 0.000 1.083 382 R CA 0.274 56.523 56.100 0.248 0.000 1.182 382 R CB -0.500 29.904 30.300 0.172 0.000 1.084 382 R HN 0.555 nan 8.270 nan 0.000 0.528 383 T N -1.889 112.660 114.554 -0.007 0.000 2.833 383 T HA -0.219 4.164 4.350 0.055 0.000 0.269 383 T C 1.365 176.088 174.700 0.038 0.000 1.054 383 T CA 1.767 63.772 62.100 -0.158 0.000 1.135 383 T CB -0.327 68.329 68.868 -0.355 0.000 0.869 383 T HN 0.768 nan 8.240 nan 0.000 0.466 384 N N 0.964 119.715 118.700 0.084 0.000 2.270 384 N HA -0.038 4.735 4.740 0.055 0.000 0.181 384 N C 1.705 177.319 175.510 0.172 0.000 1.016 384 N CA 0.721 53.840 53.050 0.116 0.000 0.870 384 N CB -0.521 38.033 38.487 0.111 0.000 0.979 384 N HN 0.262 nan 8.380 nan 0.000 0.431 385 V N 1.150 121.155 119.914 0.152 0.000 2.307 385 V HA -0.143 4.010 4.120 0.055 0.000 0.245 385 V C 2.364 178.556 176.094 0.162 0.000 1.045 385 V CA 1.295 63.681 62.300 0.144 0.000 1.024 385 V CB -0.583 31.321 31.823 0.135 0.000 0.651 385 V HN 0.367 nan 8.190 nan 0.000 0.449 386 L N -1.418 119.919 121.223 0.190 0.000 2.093 386 L HA -0.201 4.172 4.340 0.055 0.000 0.208 386 L C 2.463 179.446 176.870 0.188 0.000 1.085 386 L CA 1.872 56.838 54.840 0.210 0.000 0.755 386 L CB -0.699 41.512 42.059 0.253 0.000 0.904 386 L HN 0.389 nan 8.230 nan 0.000 0.435 387 Y N 1.124 121.459 120.300 0.058 0.000 2.181 387 Y HA -0.244 4.339 4.550 0.055 0.000 0.288 387 Y C 2.665 178.596 175.900 0.051 0.000 1.146 387 Y CA 1.608 59.724 58.100 0.028 0.000 1.164 387 Y CB 0.103 38.547 38.460 -0.027 0.000 0.982 387 Y HN 0.119 nan 8.280 nan 0.000 0.515 388 E N 0.121 120.454 120.200 0.222 0.000 2.152 388 E HA -0.131 4.252 4.350 0.055 0.000 0.192 388 E C 2.206 178.823 176.600 0.028 0.000 0.983 388 E CA 1.005 57.479 56.400 0.124 0.000 0.818 388 E CB -0.257 29.526 29.700 0.137 0.000 0.758 388 E HN 0.551 nan 8.360 nan 0.000 0.467 389 L N 0.386 121.657 121.223 0.080 0.000 2.313 389 L HA -0.024 4.349 4.340 0.055 0.000 0.214 389 L C 2.474 179.400 176.870 0.094 0.000 1.119 389 L CA 0.543 55.483 54.840 0.168 0.000 0.809 389 L CB -0.463 41.706 42.059 0.184 0.000 0.933 389 L HN 0.025 nan 8.230 nan 0.000 0.449 390 A N 1.031 123.850 122.820 -0.003 0.000 1.958 390 A HA -0.310 4.043 4.320 0.055 0.000 0.221 390 A C 2.249 179.759 177.584 -0.124 0.000 1.178 390 A CA 2.175 54.179 52.037 -0.055 0.000 0.642 390 A CB -0.652 18.280 19.000 -0.113 0.000 0.816 390 A HN 0.681 nan 8.150 nan 0.000 0.453 391 Q N -2.223 117.425 119.800 -0.254 0.000 2.368 391 Q HA -0.179 4.194 4.340 0.055 0.000 0.210 391 Q C 0.946 176.737 176.000 -0.348 0.000 0.982 391 Q CA 1.696 57.282 55.803 -0.363 0.000 0.884 391 Q CB -0.510 27.915 28.738 -0.522 0.000 0.933 391 Q HN 0.753 nan 8.270 nan 0.000 0.460 392 Y N 0.531 120.836 120.300 0.009 0.000 2.468 392 Y HA 0.458 5.042 4.550 0.055 0.000 0.268 392 Y C 0.577 176.486 175.900 0.015 0.000 1.177 392 Y CA -0.430 57.683 58.100 0.021 0.000 1.265 392 Y CB 0.462 38.944 38.460 0.037 0.000 1.103 392 Y HN 0.147 nan 8.280 nan 0.000 0.522 393 A N 0.359 123.238 122.820 0.098 0.000 2.260 393 A HA 0.411 4.764 4.320 0.055 0.000 0.312 393 A C 1.237 178.825 177.584 0.008 0.000 1.321 393 A CA 0.024 52.093 52.037 0.054 0.000 0.928 393 A CB 0.201 19.205 19.000 0.006 0.000 1.158 393 A HN 0.340 nan 8.150 nan 0.000 0.542 394 S N 1.479 117.193 115.700 0.023 0.000 2.481 394 S HA -0.039 4.464 4.470 0.055 0.000 0.231 394 S C 0.595 175.182 174.600 -0.021 0.000 0.996 394 S CA 0.833 59.035 58.200 0.003 0.000 0.942 394 S CB -0.130 63.082 63.200 0.020 0.000 0.768 394 S HN 0.707 nan 8.310 nan 0.000 0.520 395 E N 2.703 122.886 120.200 -0.029 0.000 2.152 395 E HA 0.370 4.753 4.350 0.055 0.000 0.285 395 E C -1.954 174.592 176.600 -0.090 0.000 1.043 395 E CA -2.841 53.530 56.400 -0.048 0.000 0.839 395 E CB 1.153 30.830 29.700 -0.037 0.000 1.069 395 E HN 0.004 nan 8.360 nan 0.000 0.399 396 P HA -0.271 nan 4.420 nan 0.000 0.217 396 P C 1.084 178.280 177.300 -0.174 0.000 1.162 396 P CA 2.227 65.254 63.100 -0.122 0.000 0.901 396 P CB 0.090 31.728 31.700 -0.102 0.000 0.793 397 S N -0.802 114.791 115.700 -0.178 0.000 2.399 397 S HA -0.203 4.300 4.470 0.055 0.000 0.231 397 S C 1.857 176.243 174.600 -0.356 0.000 1.022 397 S CA 1.289 59.328 58.200 -0.269 0.000 0.983 397 S CB -1.133 61.958 63.200 -0.182 0.000 0.803 397 S HN 0.264 nan 8.310 nan 0.000 0.480 398 E N 1.032 121.058 120.200 -0.290 0.000 2.076 398 E HA -0.141 4.242 4.350 0.055 0.000 0.190 398 E C 2.349 178.741 176.600 -0.346 0.000 0.979 398 E CA 0.957 57.078 56.400 -0.464 0.000 0.807 398 E CB -0.234 29.218 29.700 -0.412 0.000 0.761 398 E HN 0.735 nan 8.360 nan 0.000 0.454 399 Q N 1.104 120.774 119.800 -0.216 0.000 2.096 399 Q HA -0.260 4.113 4.340 0.055 0.000 0.204 399 Q C 2.010 177.922 176.000 -0.146 0.000 0.982 399 Q CA 1.622 57.333 55.803 -0.154 0.000 0.850 399 Q CB 0.082 28.733 28.738 -0.145 0.000 0.901 399 Q HN 0.041 nan 8.270 nan 0.000 0.422 400 E N -0.162 119.916 120.200 -0.203 0.000 2.051 400 E HA -0.210 4.173 4.350 0.055 0.000 0.192 400 E C 1.861 178.398 176.600 -0.105 0.000 0.991 400 E CA 1.664 57.955 56.400 -0.182 0.000 0.799 400 E CB -0.179 29.358 29.700 -0.273 0.000 0.748 400 E HN 0.499 nan 8.360 nan 0.000 0.449 401 H N -0.003 118.988 119.070 -0.132 0.000 2.352 401 H HA -0.100 4.489 4.556 0.055 0.000 0.299 401 H C 2.252 177.592 175.328 0.021 0.000 1.097 401 H CA 1.564 57.557 56.048 -0.091 0.000 1.311 401 H CB -0.358 29.265 29.762 -0.232 0.000 1.377 401 H HN 0.219 nan 8.280 nan 0.000 0.504 402 L N -0.440 120.857 121.223 0.124 0.000 2.046 402 L HA -0.192 4.181 4.340 0.055 0.000 0.208 402 L C 2.618 179.571 176.870 0.138 0.000 1.077 402 L CA 1.452 56.397 54.840 0.175 0.000 0.747 402 L CB -0.499 41.639 42.059 0.131 0.000 0.896 402 L HN 0.287 nan 8.230 nan 0.000 0.432 403 H N 0.526 119.575 119.070 -0.036 0.000 2.387 403 H HA -0.125 4.464 4.556 0.055 0.000 0.299 403 H C 1.959 177.349 175.328 0.104 0.000 1.090 403 H CA 1.538 57.529 56.048 -0.095 0.000 1.332 403 H CB 0.209 29.858 29.762 -0.188 0.000 1.386 403 H HN 0.096 nan 8.280 nan 0.000 0.516 404 K N -0.204 120.287 120.400 0.151 0.000 2.487 404 K HA -0.011 4.342 4.320 0.055 0.000 0.192 404 K C 1.438 178.105 176.600 0.112 0.000 1.027 404 K CA 0.111 56.471 56.287 0.123 0.000 1.054 404 K CB 0.253 32.843 32.500 0.150 0.000 0.824 404 K HN 0.360 nan 8.250 nan 0.000 0.510 405 M N -0.126 119.549 119.600 0.126 0.000 2.279 405 M HA -0.080 4.433 4.480 0.055 0.000 0.264 405 M C 1.869 178.114 176.300 -0.092 0.000 1.062 405 M CA 1.062 56.418 55.300 0.092 0.000 1.099 405 M CB -0.616 32.066 32.600 0.136 0.000 1.394 405 M HN 0.055 nan 8.290 nan 0.000 0.426 406 A N -0.082 122.710 122.820 -0.047 0.000 2.302 406 A HA 0.177 4.530 4.320 0.055 0.000 0.219 406 A C 0.901 178.452 177.584 -0.055 0.000 1.243 406 A CA -0.099 51.879 52.037 -0.098 0.000 0.856 406 A CB -0.377 18.551 19.000 -0.119 0.000 0.893 406 A HN 0.324 nan 8.150 nan 0.000 0.491 407 S N 0.639 116.339 115.700 -0.001 0.000 2.572 407 S HA 0.192 4.695 4.470 0.055 0.000 0.279 407 S C 1.462 176.087 174.600 0.042 0.000 1.341 407 S CA 0.286 58.503 58.200 0.029 0.000 1.043 407 S CB 1.189 64.428 63.200 0.065 0.000 0.887 407 S HN 0.697 nan 8.310 nan 0.000 0.516 408 S N 0.585 116.310 115.700 0.041 0.000 2.593 408 S HA 0.212 4.715 4.470 0.055 0.000 0.217 408 S C 0.505 175.149 174.600 0.073 0.000 0.966 408 S CA 0.141 58.374 58.200 0.055 0.000 0.914 408 S CB -0.376 62.849 63.200 0.041 0.000 0.776 408 S HN 0.860 nan 8.310 nan 0.000 0.523 409 S N -1.496 114.249 115.700 0.074 0.000 2.636 409 S HA 0.704 5.207 4.470 0.055 0.000 0.266 409 S C 0.051 174.699 174.600 0.080 0.000 1.147 409 S CA -0.355 57.892 58.200 0.079 0.000 0.815 409 S CB 0.717 63.957 63.200 0.067 0.000 1.119 409 S HN 1.791 nan 8.310 nan 0.000 0.470 410 G N 1.586 110.433 108.800 0.078 0.000 2.698 410 G HA2 -0.074 3.919 3.960 0.055 0.000 0.225 410 G HA3 -0.074 3.919 3.960 0.055 0.000 0.225 410 G C 0.313 175.267 174.900 0.090 0.000 1.345 410 G CA 1.116 46.262 45.100 0.077 0.000 0.871 410 G HN 1.782 nan 8.290 nan 0.000 0.540 411 E N -0.587 119.665 120.200 0.087 0.000 2.153 411 E HA 0.121 4.504 4.350 0.055 0.000 0.194 411 E C 2.422 179.095 176.600 0.123 0.000 0.988 411 E CA 2.190 58.648 56.400 0.097 0.000 0.811 411 E CB -0.714 29.039 29.700 0.088 0.000 0.746 411 E HN 1.278 nan 8.360 nan 0.000 0.466 412 G N 1.242 110.119 108.800 0.129 0.000 2.418 412 G HA2 -0.342 3.651 3.960 0.055 0.000 0.217 412 G HA3 -0.342 3.651 3.960 0.055 0.000 0.217 412 G C 1.593 176.604 174.900 0.185 0.000 1.158 412 G CA 0.922 46.116 45.100 0.157 0.000 0.771 412 G HN 0.350 nan 8.290 nan 0.000 0.545 413 K N 0.511 121.010 120.400 0.165 0.000 2.025 413 K HA -0.038 4.315 4.320 0.055 0.000 0.207 413 K C 2.358 179.096 176.600 0.230 0.000 1.049 413 K CA 1.388 57.797 56.287 0.203 0.000 0.933 413 K CB -0.170 32.424 32.500 0.157 0.000 0.714 413 K HN 0.373 nan 8.250 nan 0.000 0.438 414 E N 0.634 120.935 120.200 0.168 0.000 2.110 414 E HA -0.209 4.174 4.350 0.055 0.000 0.193 414 E C 1.979 178.673 176.600 0.156 0.000 0.988 414 E CA 1.085 57.572 56.400 0.144 0.000 0.804 414 E CB -0.111 29.654 29.700 0.109 0.000 0.745 414 E HN 0.197 nan 8.360 nan 0.000 0.458 415 L N 0.327 121.650 121.223 0.166 0.000 2.046 415 L HA -0.199 4.174 4.340 0.055 0.000 0.208 415 L C 2.228 179.252 176.870 0.257 0.000 1.077 415 L CA 1.696 56.632 54.840 0.160 0.000 0.747 415 L CB -0.641 41.472 42.059 0.090 0.000 0.896 415 L HN 0.135 nan 8.230 nan 0.000 0.432 416 Y N -0.236 120.167 120.300 0.173 0.000 2.114 416 Y HA -0.246 4.337 4.550 0.055 0.000 0.284 416 Y C 2.253 178.260 175.900 0.179 0.000 1.143 416 Y CA 2.056 60.277 58.100 0.201 0.000 1.135 416 Y CB -0.454 38.112 38.460 0.178 0.000 0.980 416 Y HN 0.184 nan 8.280 nan 0.000 0.499 417 L N -0.278 120.983 121.223 0.063 0.000 2.083 417 L HA -0.229 4.144 4.340 0.055 0.000 0.209 417 L C 2.633 179.479 176.870 -0.039 0.000 1.083 417 L CA 1.743 56.561 54.840 -0.037 0.000 0.752 417 L CB -0.758 41.356 42.059 0.092 0.000 0.899 417 L HN 0.400 nan 8.230 nan 0.000 0.433 418 S N -1.868 113.859 115.700 0.045 0.000 2.384 418 S HA -0.163 4.340 4.470 0.055 0.000 0.217 418 S C 1.656 176.304 174.600 0.081 0.000 1.041 418 S CA -0.004 58.232 58.200 0.060 0.000 0.948 418 S CB -0.885 62.374 63.200 0.098 0.000 0.872 418 S HN 0.478 nan 8.310 nan 0.000 0.512 419 W N 2.025 123.286 121.300 -0.066 0.000 2.402 419 W HA 0.121 4.815 4.660 0.056 0.000 0.286 419 W C 1.885 178.334 176.519 -0.117 0.000 1.221 419 W CA 1.178 58.473 57.345 -0.084 0.000 1.257 419 W CB -0.050 29.369 29.460 -0.070 0.000 1.120 419 W HN 0.149 nan 8.180 nan 0.000 0.551 420 V N -1.477 118.450 119.914 0.022 0.000 2.602 420 V HA -0.138 4.015 4.120 0.055 0.000 0.235 420 V C 1.785 177.739 176.094 -0.233 0.000 1.087 420 V CA 1.312 63.525 62.300 -0.144 0.000 1.117 420 V CB -0.807 30.987 31.823 -0.048 0.000 0.820 420 V HN -0.116 nan 8.190 nan 0.000 0.490 421 V N 0.339 120.053 119.914 -0.334 0.000 2.244 421 V HA -0.200 3.953 4.120 0.055 0.000 0.244 421 V C 2.535 178.553 176.094 -0.127 0.000 1.042 421 V CA 2.334 64.491 62.300 -0.238 0.000 1.006 421 V CB -0.623 31.027 31.823 -0.288 0.000 0.641 421 V HN 0.607 nan 8.190 nan 0.000 0.446 422 E N 1.162 121.300 120.200 -0.105 0.000 2.051 422 E HA -0.180 4.203 4.350 0.055 0.000 0.192 422 E C 1.986 178.547 176.600 -0.065 0.000 0.991 422 E CA 1.791 58.155 56.400 -0.059 0.000 0.799 422 E CB -0.551 29.132 29.700 -0.029 0.000 0.748 422 E HN 0.510 nan 8.360 nan 0.000 0.449 423 A N 0.078 122.834 122.820 -0.107 0.000 2.209 423 A HA 0.017 4.370 4.320 0.055 0.000 0.212 423 A C 0.335 177.830 177.584 -0.149 0.000 1.158 423 A CA 0.649 52.599 52.037 -0.146 0.000 0.742 423 A CB -0.207 18.636 19.000 -0.262 0.000 0.790 423 A HN 0.208 nan 8.150 nan 0.000 0.472 424 R N -0.689 119.738 120.500 -0.121 0.000 3.336 424 R HA -0.140 4.233 4.340 0.055 0.000 0.260 424 R C -0.755 175.424 176.300 -0.201 0.000 1.032 424 R CA 0.688 56.741 56.100 -0.079 0.000 0.693 424 R CB -2.128 28.217 30.300 0.076 0.000 1.134 424 R HN 0.669 nan 8.270 nan 0.000 0.433 425 R N 1.988 122.304 120.500 -0.307 0.000 2.296 425 R HA 0.096 4.469 4.340 0.055 0.000 0.323 425 R C 1.243 177.366 176.300 -0.295 0.000 1.067 425 R CA -0.143 55.683 56.100 -0.457 0.000 0.946 425 R CB 0.531 30.465 30.300 -0.610 0.000 0.991 425 R HN 0.392 nan 8.270 nan 0.000 0.448 426 H N 1.553 120.555 119.070 -0.114 0.000 2.490 426 H HA 0.085 4.674 4.556 0.055 0.000 0.354 426 H C 1.181 176.478 175.328 -0.053 0.000 1.365 426 H CA -0.954 55.058 56.048 -0.060 0.000 1.413 426 H CB 0.826 30.557 29.762 -0.053 0.000 1.631 426 H HN 0.398 nan 8.280 nan 0.000 0.607 427 I N 0.295 120.986 120.570 0.202 0.000 2.151 427 I HA -0.276 3.927 4.170 0.055 0.000 0.243 427 I C 2.348 178.548 176.117 0.139 0.000 1.080 427 I CA 1.111 62.489 61.300 0.129 0.000 1.339 427 I CB -0.822 37.226 38.000 0.079 0.000 1.039 427 I HN 0.631 nan 8.210 nan 0.000 0.409 428 L N 0.965 122.301 121.223 0.189 0.000 2.042 428 L HA -0.121 4.252 4.340 0.055 0.000 0.210 428 L C 2.481 179.431 176.870 0.134 0.000 1.076 428 L CA 2.286 57.208 54.840 0.135 0.000 0.749 428 L CB -1.266 40.827 42.059 0.056 0.000 0.893 428 L HN 0.301 nan 8.230 nan 0.000 0.432 429 A N -0.275 122.639 122.820 0.156 0.000 1.908 429 A HA -0.194 4.159 4.320 0.055 0.000 0.218 429 A C 2.274 179.767 177.584 -0.152 0.000 1.181 429 A CA 2.126 54.084 52.037 -0.132 0.000 0.627 429 A CB -0.844 17.864 19.000 -0.488 0.000 0.818 429 A HN 0.534 nan 8.150 nan 0.000 0.445 430 I N -0.514 119.993 120.570 -0.105 0.000 2.252 430 I HA -0.229 3.974 4.170 0.055 0.000 0.245 430 I C 2.319 178.500 176.117 0.107 0.000 1.102 430 I CA 1.078 62.359 61.300 -0.032 0.000 1.385 430 I CB -0.446 37.604 38.000 0.085 0.000 1.064 430 I HN 0.288 nan 8.210 nan 0.000 0.414 431 L N 0.199 121.486 121.223 0.107 0.000 2.131 431 L HA -0.240 4.133 4.340 0.055 0.000 0.210 431 L C 2.623 179.561 176.870 0.114 0.000 1.092 431 L CA 1.448 56.362 54.840 0.124 0.000 0.759 431 L CB -0.520 41.589 42.059 0.082 0.000 0.903 431 L HN 0.346 nan 8.230 nan 0.000 0.435 432 Q N -0.529 119.315 119.800 0.072 0.000 2.096 432 Q HA -0.146 4.227 4.340 0.055 0.000 0.197 432 Q C 1.477 177.531 176.000 0.090 0.000 0.964 432 Q CA 1.167 57.008 55.803 0.063 0.000 0.838 432 Q CB 0.045 28.798 28.738 0.025 0.000 0.906 432 Q HN 0.436 nan 8.270 nan 0.000 0.444 433 D N -0.827 119.621 120.400 0.080 0.000 2.323 433 D HA -0.057 4.616 4.640 0.055 0.000 0.209 433 D C -0.301 176.182 176.300 0.305 0.000 0.973 433 D CA 0.817 54.906 54.000 0.148 0.000 0.874 433 D CB 0.314 41.174 40.800 0.100 0.000 0.930 433 D HN 0.140 nan 8.370 nan 0.000 0.521 434 Y N 0.603 121.049 120.300 0.244 0.000 2.747 434 Y HA 0.235 4.818 4.550 0.055 0.000 0.362 434 Y C -1.636 174.341 175.900 0.128 0.000 1.026 434 Y CA -3.342 54.867 58.100 0.181 0.000 1.135 434 Y CB 1.063 39.643 38.460 0.201 0.000 1.175 434 Y HN -0.087 nan 8.280 nan 0.000 0.643 435 P HA -0.177 nan 4.420 nan 0.000 0.222 435 P C 1.258 178.630 177.300 0.121 0.000 1.142 435 P CA 1.572 64.764 63.100 0.153 0.000 0.788 435 P CB 0.312 32.083 31.700 0.118 0.000 0.767 436 S N -1.318 114.453 115.700 0.118 0.000 2.527 436 S HA -0.006 4.497 4.470 0.055 0.000 0.222 436 S C 0.924 175.582 174.600 0.096 0.000 0.985 436 S CA -0.317 57.931 58.200 0.079 0.000 0.921 436 S CB -1.063 62.162 63.200 0.041 0.000 0.772 436 S HN 0.040 nan 8.310 nan 0.000 0.529 437 L N 3.554 124.860 121.223 0.138 0.000 2.433 437 L HA 0.453 4.826 4.340 0.055 0.000 0.284 437 L C -0.367 176.577 176.870 0.123 0.000 1.120 437 L CA 0.134 55.069 54.840 0.158 0.000 0.879 437 L CB -0.133 42.058 42.059 0.220 0.000 1.232 437 L HN 0.080 nan 8.230 nan 0.000 0.454 438 R N 6.429 126.992 120.500 0.105 0.000 2.639 438 R HA 0.403 4.776 4.340 0.055 0.000 0.273 438 R C -2.641 173.634 176.300 -0.041 0.000 1.732 438 R CA -1.392 54.729 56.100 0.036 0.000 1.586 438 R CB 0.812 31.131 30.300 0.033 0.000 1.263 438 R HN 0.481 nan 8.270 nan 0.000 0.615 439 P HA 0.295 nan 4.420 nan 0.000 0.276 439 P C -2.519 174.515 177.300 -0.443 0.000 1.244 439 P CA -1.457 61.304 63.100 -0.566 0.000 0.801 439 P CB 0.569 32.025 31.700 -0.407 0.000 1.006 440 P HA 0.085 nan 4.420 nan 0.000 0.275 440 P C 1.039 178.209 177.300 -0.216 0.000 1.227 440 P CA -0.297 62.639 63.100 -0.274 0.000 0.781 440 P CB 0.838 32.419 31.700 -0.199 0.000 0.906 441 I N 3.050 123.476 120.570 -0.240 0.000 2.208 441 I HA -0.267 3.936 4.170 0.055 0.000 0.245 441 I C 1.873 177.858 176.117 -0.220 0.000 1.097 441 I CA 1.954 63.059 61.300 -0.326 0.000 1.363 441 I CB -0.743 36.869 38.000 -0.647 0.000 1.051 441 I HN 0.443 nan 8.210 nan 0.000 0.413 442 D N -1.008 119.328 120.400 -0.107 0.000 2.144 442 D HA -0.332 4.341 4.640 0.055 0.000 0.199 442 D C 2.082 178.504 176.300 0.204 0.000 0.984 442 D CA 2.035 56.131 54.000 0.160 0.000 0.834 442 D CB -0.921 40.007 40.800 0.213 0.000 0.955 442 D HN 0.674 nan 8.370 nan 0.000 0.465 443 H N -0.379 118.709 119.070 0.029 0.000 2.363 443 H HA -0.041 4.548 4.556 0.055 0.000 0.301 443 H C 2.347 177.731 175.328 0.093 0.000 1.074 443 H CA 0.532 56.629 56.048 0.080 0.000 1.354 443 H CB 0.168 29.979 29.762 0.081 0.000 1.397 443 H HN 0.057 nan 8.280 nan 0.000 0.516 444 L N 0.727 121.999 121.223 0.082 0.000 2.042 444 L HA -0.196 4.177 4.340 0.055 0.000 0.210 444 L C 2.366 179.298 176.870 0.103 0.000 1.076 444 L CA 1.507 56.361 54.840 0.024 0.000 0.749 444 L CB -1.015 41.029 42.059 -0.025 0.000 0.893 444 L HN 0.407 nan 8.230 nan 0.000 0.432 445 C N -0.265 119.127 119.300 0.154 0.000 2.422 445 C HA -0.147 4.346 4.460 0.055 0.000 0.279 445 C C 2.719 177.894 174.990 0.309 0.000 1.305 445 C CA 1.060 60.233 59.018 0.259 0.000 1.757 445 C CB -1.012 26.966 27.740 0.396 0.000 1.962 445 C HN 0.705 nan 8.230 nan 0.000 0.499 446 E N 0.419 120.776 120.200 0.261 0.000 2.152 446 E HA -0.113 4.270 4.350 0.055 0.000 0.192 446 E C 1.919 178.667 176.600 0.246 0.000 0.983 446 E CA 0.878 57.427 56.400 0.248 0.000 0.818 446 E CB -0.070 29.851 29.700 0.369 0.000 0.758 446 E HN 0.626 nan 8.360 nan 0.000 0.467 447 L N 0.821 122.162 121.223 0.197 0.000 2.179 447 L HA 0.074 4.447 4.340 0.055 0.000 0.208 447 L C 1.103 178.046 176.870 0.122 0.000 1.096 447 L CA 0.032 54.954 54.840 0.136 0.000 0.779 447 L CB -0.146 41.941 42.059 0.047 0.000 0.922 447 L HN 0.119 nan 8.230 nan 0.000 0.443 448 L N 1.612 122.907 121.223 0.120 0.000 2.456 448 L HA 0.116 4.489 4.340 0.055 0.000 0.272 448 L C -1.787 175.145 176.870 0.104 0.000 1.189 448 L CA -1.522 53.377 54.840 0.100 0.000 0.846 448 L CB -0.150 41.957 42.059 0.080 0.000 1.111 448 L HN -0.080 nan 8.230 nan 0.000 0.475 449 P HA 0.187 nan 4.420 nan 0.000 0.276 449 P C -0.865 176.476 177.300 0.069 0.000 1.252 449 P CA -0.728 62.410 63.100 0.062 0.000 0.802 449 P CB 0.683 32.403 31.700 0.034 0.000 1.035 450 R N 0.540 121.082 120.500 0.071 0.000 2.594 450 R HA 0.219 4.592 4.340 0.055 0.000 0.272 450 R C 0.067 176.412 176.300 0.075 0.000 1.074 450 R CA -0.840 55.312 56.100 0.086 0.000 1.105 450 R CB -0.401 29.953 30.300 0.090 0.000 1.008 450 R HN 0.464 nan 8.270 nan 0.000 0.472 451 L N 3.682 124.955 121.223 0.083 0.000 2.418 451 L HA 0.048 4.421 4.340 0.055 0.000 0.274 451 L C -0.006 176.943 176.870 0.130 0.000 1.135 451 L CA 0.527 55.410 54.840 0.073 0.000 0.870 451 L CB 0.570 42.654 42.059 0.043 0.000 1.154 451 L HN 0.326 nan 8.230 nan 0.000 0.462 452 Q N 3.723 123.585 119.800 0.103 0.000 2.221 452 Q HA 0.560 4.933 4.340 0.055 0.000 0.242 452 Q C -0.216 175.831 176.000 0.079 0.000 0.940 452 Q CA -0.367 55.513 55.803 0.128 0.000 0.896 452 Q CB 1.448 30.242 28.738 0.093 0.000 1.226 452 Q HN 0.830 nan 8.270 nan 0.000 0.463 453 A N 1.696 124.523 122.820 0.010 0.000 2.332 453 A HA 0.491 4.844 4.320 0.055 0.000 0.258 453 A C -0.206 177.206 177.584 -0.288 0.000 1.087 453 A CA -0.254 51.596 52.037 -0.312 0.000 0.802 453 A CB 0.354 18.918 19.000 -0.726 0.000 1.042 453 A HN 0.511 nan 8.150 nan 0.000 0.489 454 R N -0.299 119.998 120.500 -0.340 0.000 2.514 454 R HA 0.537 4.910 4.340 0.055 0.000 0.301 454 R C -1.619 174.335 176.300 -0.577 0.000 0.962 454 R CA -0.163 55.758 56.100 -0.298 0.000 0.882 454 R CB 0.908 31.164 30.300 -0.073 0.000 1.143 454 R HN 0.692 nan 8.270 nan 0.000 0.452 455 Y N 1.984 121.938 120.300 -0.577 0.000 2.352 455 Y HA 0.460 5.043 4.550 0.055 0.000 0.326 455 Y C -0.483 174.766 175.900 -1.084 0.000 1.166 455 Y CA -0.156 57.574 58.100 -0.616 0.000 1.182 455 Y CB 1.243 39.404 38.460 -0.500 0.000 1.216 455 Y HN 0.438 nan 8.280 nan 0.000 0.474 456 Y N 0.018 120.229 120.300 -0.149 0.000 2.470 456 Y HA 0.590 5.175 4.550 0.058 0.000 0.341 456 Y C -0.326 175.526 175.900 -0.079 0.000 1.021 456 Y CA -1.670 56.297 58.100 -0.223 0.000 1.025 456 Y CB 1.687 40.027 38.460 -0.200 0.000 1.266 456 Y HN 0.666 nan 8.280 nan 0.000 0.448 457 A N 4.310 127.107 122.820 -0.039 0.000 2.438 457 A HA 0.381 4.734 4.320 0.055 0.000 0.280 457 A C 0.028 177.573 177.584 -0.064 0.000 1.160 457 A CA -0.326 51.692 52.037 -0.032 0.000 0.821 457 A CB -0.705 18.219 19.000 -0.127 0.000 1.101 457 A HN 0.754 nan 8.150 nan 0.000 0.515 458 I N 2.242 122.753 120.570 -0.097 0.000 2.828 458 I HA -0.092 4.111 4.170 0.055 0.000 0.292 458 I C 1.371 177.441 176.117 -0.077 0.000 1.206 458 I CA 0.502 61.730 61.300 -0.119 0.000 1.420 458 I CB 0.730 38.606 38.000 -0.206 0.000 1.368 458 I HN 0.736 nan 8.210 nan 0.000 0.556 459 A N 5.536 128.332 122.820 -0.041 0.000 2.411 459 A HA 0.303 4.656 4.320 0.055 0.000 0.251 459 A C 0.524 178.100 177.584 -0.014 0.000 1.317 459 A CA 0.014 52.049 52.037 -0.003 0.000 0.904 459 A CB -0.392 18.660 19.000 0.086 0.000 0.993 459 A HN 0.736 nan 8.150 nan 0.000 0.504 460 S N -1.587 114.076 115.700 -0.062 0.000 2.618 460 S HA 0.676 5.179 4.470 0.055 0.000 0.277 460 S C -0.411 174.263 174.600 0.124 0.000 1.138 460 S CA -0.364 57.774 58.200 -0.104 0.000 0.844 460 S CB 1.414 64.228 63.200 -0.644 0.000 1.127 460 S HN 0.451 nan 8.310 nan 0.000 0.474 461 S N 0.440 116.212 115.700 0.121 0.000 2.489 461 S HA 0.453 4.956 4.470 0.055 0.000 0.291 461 S C 1.101 175.637 174.600 -0.107 0.000 1.151 461 S CA -0.085 58.133 58.200 0.030 0.000 1.082 461 S CB 0.917 64.088 63.200 -0.050 0.000 1.019 461 S HN 1.137 nan 8.310 nan 0.000 0.492 462 S N 4.353 119.779 115.700 -0.457 0.000 2.561 462 S HA 0.064 4.567 4.470 0.055 0.000 0.225 462 S C 1.305 175.601 174.600 -0.508 0.000 0.977 462 S CA 0.066 57.843 58.200 -0.705 0.000 0.926 462 S CB -0.167 62.318 63.200 -1.192 0.000 0.769 462 S HN 0.692 nan 8.310 nan 0.000 0.533 463 K N 1.069 121.121 120.400 -0.579 0.000 2.217 463 K HA 0.173 4.526 4.320 0.055 0.000 0.202 463 K C 1.769 177.834 176.600 -0.892 0.000 1.051 463 K CA 0.775 56.499 56.287 -0.938 0.000 0.952 463 K CB -0.316 31.314 32.500 -1.450 0.000 0.736 463 K HN 0.438 nan 8.250 nan 0.000 0.453 464 V N -0.424 119.151 119.914 -0.564 0.000 3.048 464 V HA -0.011 4.142 4.120 0.055 0.000 0.241 464 V C 0.018 175.805 176.094 -0.512 0.000 1.129 464 V CA 0.577 62.591 62.300 -0.477 0.000 1.128 464 V CB -0.235 31.396 31.823 -0.319 0.000 0.849 464 V HN 0.210 nan 8.190 nan 0.000 0.475 465 H N 0.783 119.768 119.070 -0.143 0.000 2.336 465 H HA 0.277 4.848 4.556 0.024 0.000 0.230 465 H C -1.911 173.405 175.328 -0.020 0.000 1.426 465 H CA -1.578 54.437 56.048 -0.054 0.000 1.359 465 H CB 0.657 30.375 29.762 -0.073 0.000 1.555 465 H HN 0.179 nan 8.280 nan 0.000 0.512 466 P HA -0.138 nan 4.420 nan 0.000 0.222 466 P C 0.016 177.365 177.300 0.081 0.000 1.147 466 P CA 1.076 64.145 63.100 -0.053 0.000 0.790 466 P CB 0.432 32.066 31.700 -0.111 0.000 0.780 467 N N -1.005 117.756 118.700 0.102 0.000 2.273 467 N HA 0.140 4.913 4.740 0.055 0.000 0.231 467 N C -0.316 175.265 175.510 0.119 0.000 1.134 467 N CA -0.122 52.983 53.050 0.093 0.000 0.856 467 N CB 0.517 39.039 38.487 0.058 0.000 1.068 467 N HN -0.054 nan 8.380 nan 0.000 0.510 468 S N 0.051 115.855 115.700 0.172 0.000 2.546 468 S HA 0.498 5.001 4.470 0.055 0.000 0.272 468 S C -1.506 173.103 174.600 0.016 0.000 1.140 468 S CA -0.543 57.736 58.200 0.131 0.000 0.920 468 S CB 1.085 64.419 63.200 0.225 0.000 1.083 468 S HN -0.156 nan 8.310 nan 0.000 0.476 469 V N 5.591 125.462 119.914 -0.071 0.000 2.409 469 V HA 0.479 4.632 4.120 0.055 0.000 0.291 469 V C -0.380 175.680 176.094 -0.058 0.000 1.020 469 V CA -0.607 61.517 62.300 -0.293 0.000 0.848 469 V CB 1.218 32.813 31.823 -0.379 0.000 0.990 469 V HN 0.946 nan 8.190 nan 0.000 0.430 470 H N 4.727 123.636 119.070 -0.268 0.000 2.472 470 H HA 0.654 5.237 4.556 0.045 0.000 0.335 470 H C -0.742 174.435 175.328 -0.252 0.000 1.136 470 H CA -0.790 55.089 56.048 -0.281 0.000 1.264 470 H CB 2.173 31.805 29.762 -0.218 0.000 1.486 470 H HN 0.436 nan 8.280 nan 0.000 0.517 471 I N 1.889 122.337 120.570 -0.202 0.000 2.545 471 I HA 0.153 4.356 4.170 0.055 0.000 0.292 471 I C -0.785 175.256 176.117 -0.128 0.000 1.040 471 I CA -0.661 60.533 61.300 -0.177 0.000 1.068 471 I CB 2.030 39.844 38.000 -0.311 0.000 1.251 471 I HN 0.553 nan 8.210 nan 0.000 0.424 472 C N 6.695 126.011 119.300 0.027 0.000 2.316 472 C HA 0.922 5.415 4.460 0.055 0.000 0.324 472 C C -0.091 174.963 174.990 0.106 0.000 1.226 472 C CA -0.016 59.086 59.018 0.140 0.000 1.450 472 C CB -0.398 27.544 27.740 0.337 0.000 2.123 472 C HN 0.868 nan 8.230 nan 0.000 0.454 473 A N 4.590 127.439 122.820 0.048 0.000 2.572 473 A HA 0.757 5.110 4.320 0.055 0.000 0.295 473 A C -1.130 176.511 177.584 0.095 0.000 1.072 473 A CA -0.435 51.660 52.037 0.096 0.000 0.691 473 A CB 1.501 20.502 19.000 0.002 0.000 1.291 473 A HN 1.602 nan 8.150 nan 0.000 0.404 474 V N 1.654 121.660 119.914 0.153 0.000 2.439 474 V HA 0.669 4.822 4.120 0.055 0.000 0.282 474 V C 0.624 176.812 176.094 0.157 0.000 1.039 474 V CA 0.062 62.444 62.300 0.137 0.000 0.913 474 V CB 1.016 32.931 31.823 0.152 0.000 0.983 474 V HN 1.727 nan 8.190 nan 0.000 0.460 475 A N 6.426 129.347 122.820 0.168 0.000 2.450 475 A HA 0.557 4.910 4.320 0.055 0.000 0.255 475 A C -0.181 177.500 177.584 0.161 0.000 1.096 475 A CA -0.199 51.941 52.037 0.171 0.000 0.778 475 A CB 0.406 19.524 19.000 0.197 0.000 1.031 475 A HN 1.007 nan 8.150 nan 0.000 0.494 476 V N 3.191 123.203 119.914 0.163 0.000 2.406 476 V HA 0.444 4.597 4.120 0.055 0.000 0.272 476 V C 0.254 176.457 176.094 0.182 0.000 1.043 476 V CA 0.059 62.477 62.300 0.197 0.000 0.915 476 V CB 0.737 32.692 31.823 0.220 0.000 0.988 476 V HN 0.986 nan 8.190 nan 0.000 0.466 477 E N 5.162 125.489 120.200 0.211 0.000 2.415 477 E HA 0.494 4.877 4.350 0.055 0.000 0.302 477 E C -1.933 174.768 176.600 0.167 0.000 0.907 477 E CA -0.595 55.865 56.400 0.101 0.000 0.798 477 E CB 1.619 31.348 29.700 0.049 0.000 1.315 477 E HN 0.700 nan 8.360 nan 0.000 0.396 478 Y N 0.445 120.759 120.300 0.024 0.000 2.597 478 Y HA 0.517 5.099 4.550 0.054 0.000 0.340 478 Y C -0.972 174.930 175.900 0.003 0.000 1.097 478 Y CA -1.272 56.838 58.100 0.016 0.000 1.037 478 Y CB 0.966 39.437 38.460 0.017 0.000 1.305 478 Y HN 0.201 nan 8.280 nan 0.000 0.463 479 E N 1.874 122.145 120.200 0.118 0.000 2.152 479 E HA 0.568 4.951 4.350 0.055 0.000 0.285 479 E C -0.608 176.072 176.600 0.133 0.000 1.043 479 E CA -0.555 55.866 56.400 0.035 0.000 0.839 479 E CB 1.242 30.966 29.700 0.041 0.000 1.069 479 E HN 0.762 nan 8.360 nan 0.000 0.399 480 A N 3.244 126.081 122.820 0.028 0.000 2.279 480 A HA 0.191 4.544 4.320 0.055 0.000 0.303 480 A C 0.759 178.342 177.584 -0.000 0.000 1.108 480 A CA -0.518 51.571 52.037 0.088 0.000 0.830 480 A CB 0.679 19.682 19.000 0.005 0.000 1.106 480 A HN 0.655 nan 8.150 nan 0.000 0.493 481 K N 0.674 121.068 120.400 -0.009 0.000 2.515 481 K HA -0.093 4.260 4.320 0.055 0.000 0.196 481 K C 1.788 178.327 176.600 -0.102 0.000 1.038 481 K CA 1.280 57.542 56.287 -0.042 0.000 0.967 481 K CB -0.067 32.412 32.500 -0.034 0.000 0.780 481 K HN 0.807 nan 8.250 nan 0.000 0.483 482 S N -0.573 115.031 115.700 -0.160 0.000 2.481 482 S HA -0.009 4.494 4.470 0.055 0.000 0.231 482 S C 1.571 176.060 174.600 -0.185 0.000 0.996 482 S CA 0.820 58.865 58.200 -0.258 0.000 0.942 482 S CB -0.009 62.982 63.200 -0.349 0.000 0.768 482 S HN 0.449 nan 8.310 nan 0.000 0.520 483 G N 1.492 110.219 108.800 -0.122 0.000 2.213 483 G HA2 -0.213 3.780 3.960 0.055 0.000 0.226 483 G HA3 -0.213 3.780 3.960 0.055 0.000 0.226 483 G C 0.192 175.041 174.900 -0.086 0.000 0.992 483 G CA -0.036 45.013 45.100 -0.086 0.000 0.632 483 G HN 0.795 nan 8.290 nan 0.000 0.511 484 R N 0.287 120.716 120.500 -0.119 0.000 2.782 484 R HA 0.779 5.152 4.340 0.055 0.000 0.258 484 R C -0.358 175.864 176.300 -0.130 0.000 1.055 484 R CA -0.882 55.155 56.100 -0.105 0.000 1.065 484 R CB 0.844 31.088 30.300 -0.093 0.000 1.172 484 R HN 0.293 nan 8.270 nan 0.000 0.510 485 V N 1.764 121.606 119.914 -0.121 0.000 2.406 485 V HA 0.198 4.351 4.120 0.055 0.000 0.272 485 V C 0.303 176.257 176.094 -0.234 0.000 1.043 485 V CA -0.501 61.692 62.300 -0.177 0.000 0.915 485 V CB 0.571 32.325 31.823 -0.115 0.000 0.988 485 V HN 0.646 nan 8.190 nan 0.000 0.466 486 N N 4.502 122.915 118.700 -0.478 0.000 2.479 486 N HA 0.402 5.175 4.740 0.055 0.000 0.285 486 N C -0.720 174.556 175.510 -0.390 0.000 1.075 486 N CA -0.794 51.981 53.050 -0.459 0.000 0.967 486 N CB 1.190 39.242 38.487 -0.725 0.000 1.137 486 N HN 0.471 nan 8.380 nan 0.000 0.472 487 K N 0.933 121.239 120.400 -0.157 0.000 2.221 487 K HA 0.308 4.661 4.320 0.055 0.000 0.258 487 K C -0.090 176.521 176.600 0.019 0.000 0.944 487 K CA -0.700 55.551 56.287 -0.059 0.000 0.823 487 K CB 1.905 34.379 32.500 -0.044 0.000 1.113 487 K HN 0.617 nan 8.250 nan 0.000 0.431 488 G N 1.273 110.124 108.800 0.085 0.000 2.365 488 G HA2 0.194 4.187 3.960 0.055 0.000 0.249 488 G HA3 0.194 4.187 3.960 0.055 0.000 0.249 488 G C 1.142 176.095 174.900 0.088 0.000 1.288 488 G CA -0.540 44.631 45.100 0.119 0.000 0.887 488 G HN 0.287 nan 8.290 nan 0.000 0.524 489 V N 3.453 123.407 119.914 0.067 0.000 2.220 489 V HA -0.269 3.884 4.120 0.055 0.000 0.246 489 V C 3.184 179.332 176.094 0.090 0.000 1.049 489 V CA 2.688 65.009 62.300 0.034 0.000 1.003 489 V CB -1.111 30.701 31.823 -0.019 0.000 0.634 489 V HN 0.837 nan 8.190 nan 0.000 0.444 490 A N 0.602 123.493 122.820 0.119 0.000 1.898 490 A HA -0.204 4.149 4.320 0.055 0.000 0.216 490 A C 2.474 180.234 177.584 0.292 0.000 1.181 490 A CA 2.553 54.728 52.037 0.231 0.000 0.620 490 A CB -1.046 18.101 19.000 0.245 0.000 0.819 490 A HN 0.669 nan 8.150 nan 0.000 0.442 491 T N -2.943 111.735 114.554 0.207 0.000 2.821 491 T HA -0.080 4.303 4.350 0.055 0.000 0.267 491 T C 1.997 176.765 174.700 0.114 0.000 1.046 491 T CA 1.717 63.901 62.100 0.141 0.000 1.139 491 T CB -0.507 68.450 68.868 0.147 0.000 0.871 491 T HN 0.256 nan 8.240 nan 0.000 0.454 492 S N 0.402 116.177 115.700 0.125 0.000 2.368 492 S HA -0.030 4.473 4.470 0.055 0.000 0.224 492 S C 1.413 176.081 174.600 0.112 0.000 1.029 492 S CA 1.097 59.346 58.200 0.082 0.000 0.988 492 S CB -0.591 62.648 63.200 0.065 0.000 0.838 492 S HN 0.787 nan 8.310 nan 0.000 0.462 493 W N 2.331 123.608 121.300 -0.037 0.000 2.379 493 W HA -0.000 4.697 4.660 0.061 0.000 0.307 493 W C 1.614 178.103 176.519 -0.051 0.000 1.200 493 W CA 0.941 58.262 57.345 -0.041 0.000 1.297 493 W CB -0.504 28.940 29.460 -0.027 0.000 1.140 493 W HN 0.168 nan 8.180 nan 0.000 0.507 494 L N 0.467 121.666 121.223 -0.040 0.000 2.056 494 L HA -0.166 4.207 4.340 0.055 0.000 0.207 494 L C 2.794 179.524 176.870 -0.235 0.000 1.078 494 L CA 1.753 56.412 54.840 -0.301 0.000 0.749 494 L CB -0.924 41.028 42.059 -0.177 0.000 0.901 494 L HN -0.010 nan 8.230 nan 0.000 0.433 495 R N 0.490 120.923 120.500 -0.111 0.000 2.120 495 R HA -0.166 4.207 4.340 0.055 0.000 0.234 495 R C 2.094 178.313 176.300 -0.136 0.000 1.123 495 R CA 1.416 57.461 56.100 -0.092 0.000 0.975 495 R CB -0.152 30.100 30.300 -0.081 0.000 0.866 495 R HN 0.337 nan 8.270 nan 0.000 0.446 496 A N 0.751 123.479 122.820 -0.154 0.000 2.167 496 A HA 0.056 4.409 4.320 0.055 0.000 0.214 496 A C 0.193 177.658 177.584 -0.197 0.000 1.151 496 A CA 0.242 52.188 52.037 -0.151 0.000 0.735 496 A CB 0.038 18.973 19.000 -0.109 0.000 0.802 496 A HN 0.042 nan 8.150 nan 0.000 0.467 497 K N 2.237 122.464 120.400 -0.288 0.000 2.416 497 K HA 0.137 4.490 4.320 0.055 0.000 0.283 497 K C -0.242 176.239 176.600 -0.199 0.000 1.037 497 K CA 0.278 56.382 56.287 -0.305 0.000 0.995 497 K CB 0.407 32.645 32.500 -0.437 0.000 0.938 497 K HN 0.737 nan 8.250 nan 0.000 0.475 498 E N 3.440 123.546 120.200 -0.157 0.000 2.199 498 E HA 0.266 4.649 4.350 0.055 0.000 0.265 498 E C -2.337 174.202 176.600 -0.101 0.000 0.882 498 E CA -2.189 54.143 56.400 -0.113 0.000 0.759 498 E CB 1.475 31.122 29.700 -0.088 0.000 1.148 498 E HN 0.055 nan 8.360 nan 0.000 0.412 499 P HA -0.312 nan 4.420 nan 0.000 0.219 499 P C 0.615 177.879 177.300 -0.061 0.000 1.145 499 P CA 2.930 65.986 63.100 -0.074 0.000 0.813 499 P CB 0.099 31.764 31.700 -0.060 0.000 0.771 500 A N -2.379 120.407 122.820 -0.057 0.000 3.888 500 A HA 0.049 4.402 4.320 0.055 0.000 0.300 500 A C 0.994 178.557 177.584 -0.035 0.000 2.087 500 A CA 0.912 52.921 52.037 -0.046 0.000 0.860 500 A CB -2.040 16.932 19.000 -0.046 0.000 1.318 500 A HN 0.756 nan 8.150 nan 0.000 0.528 501 G N -1.614 107.168 108.800 -0.031 0.000 2.040 501 G HA2 0.601 4.594 3.960 0.055 0.000 0.195 501 G HA3 0.601 4.594 3.960 0.055 0.000 0.195 501 G C -0.111 174.777 174.900 -0.019 0.000 2.245 501 G CA 1.240 46.326 45.100 -0.023 0.000 0.911 501 G HN 2.103 nan 8.290 nan 0.000 0.566 502 E N 1.158 121.348 120.200 -0.016 0.000 3.871 502 E HA -0.362 4.021 4.350 0.055 0.000 0.238 502 E C 1.085 177.676 176.600 -0.014 0.000 1.237 502 E CA 2.716 59.109 56.400 -0.012 0.000 2.074 502 E CB -1.149 28.546 29.700 -0.009 0.000 1.805 502 E HN 0.589 nan 8.360 nan 0.000 0.314 503 N N -0.445 118.247 118.700 -0.014 0.000 2.360 503 N HA 0.193 4.966 4.740 0.055 0.000 0.211 503 N C 0.110 175.609 175.510 -0.018 0.000 1.147 503 N CA 0.214 53.255 53.050 -0.015 0.000 0.866 503 N CB 1.009 39.490 38.487 -0.010 0.000 1.206 503 N HN 0.250 nan 8.380 nan 0.000 0.478 504 G N 1.336 110.125 108.800 -0.018 0.000 2.369 504 G HA2 0.380 4.373 3.960 0.055 0.000 0.287 504 G HA3 0.380 4.373 3.960 0.055 0.000 0.287 504 G C 0.637 175.522 174.900 -0.025 0.000 1.009 504 G CA 0.698 45.786 45.100 -0.019 0.000 1.393 504 G HN 0.325 nan 8.290 nan 0.000 0.432 505 G N 1.894 110.679 108.800 -0.025 0.000 2.981 505 G HA2 -0.139 3.854 3.960 0.055 0.000 0.686 505 G HA3 -0.139 3.854 3.960 0.055 0.000 0.686 505 G C -0.310 174.566 174.900 -0.040 0.000 1.068 505 G CA -0.756 44.325 45.100 -0.031 0.000 0.806 505 G HN 0.967 nan 8.290 nan 0.000 0.568 506 R N 1.465 121.937 120.500 -0.046 0.000 2.358 506 R HA 0.619 4.992 4.340 0.055 0.000 0.309 506 R C 0.524 176.777 176.300 -0.078 0.000 1.026 506 R CA -0.080 55.984 56.100 -0.060 0.000 0.909 506 R CB 1.675 31.939 30.300 -0.059 0.000 1.153 506 R HN 1.198 nan 8.270 nan 0.000 0.515 507 A N 5.336 128.099 122.820 -0.095 0.000 2.444 507 A HA 0.250 4.603 4.320 0.055 0.000 0.287 507 A C -0.084 177.410 177.584 -0.149 0.000 1.195 507 A CA -0.047 51.912 52.037 -0.131 0.000 0.858 507 A CB -0.101 18.804 19.000 -0.158 0.000 1.117 507 A HN 0.630 nan 8.150 nan 0.000 0.521 508 L N 2.880 124.020 121.223 -0.139 0.000 2.325 508 L HA 0.596 4.969 4.340 0.055 0.000 0.278 508 L C -0.568 176.225 176.870 -0.128 0.000 1.023 508 L CA -0.900 53.848 54.840 -0.152 0.000 0.811 508 L CB 1.978 43.937 42.059 -0.166 0.000 1.249 508 L HN 0.328 nan 8.230 nan 0.000 0.431 509 V N 3.145 122.988 119.914 -0.119 0.000 2.409 509 V HA 0.303 4.456 4.120 0.055 0.000 0.290 509 V C -2.329 173.800 176.094 0.059 0.000 1.017 509 V CA -1.701 60.614 62.300 0.024 0.000 0.841 509 V CB 1.859 33.632 31.823 -0.083 0.000 1.003 509 V HN 0.573 nan 8.190 nan 0.000 0.426 510 P HA 0.355 nan 4.420 nan 0.000 0.271 510 P C -0.637 176.796 177.300 0.220 0.000 1.233 510 P CA -0.051 63.073 63.100 0.041 0.000 0.764 510 P CB 0.555 32.266 31.700 0.019 0.000 0.825 511 M N 3.335 123.063 119.600 0.214 0.000 2.755 511 M HA 0.842 5.355 4.480 0.055 0.000 0.273 511 M C -1.433 175.100 176.300 0.389 0.000 1.278 511 M CA -1.200 54.222 55.300 0.205 0.000 0.819 511 M CB 1.340 33.969 32.600 0.049 0.000 1.694 511 M HN 0.187 nan 8.290 nan 0.000 0.460 512 F N -2.235 117.761 119.950 0.077 0.000 2.741 512 F HA 0.893 5.454 4.527 0.056 0.000 0.311 512 F C -2.051 173.797 175.800 0.081 0.000 1.149 512 F CA -1.386 56.687 58.000 0.122 0.000 0.930 512 F CB 0.718 39.824 39.000 0.177 0.000 1.312 512 F HN 0.517 nan 8.300 nan 0.000 0.450 513 V N 2.075 122.122 119.914 0.222 0.000 2.483 513 V HA 0.601 4.754 4.120 0.055 0.000 0.295 513 V C -0.499 175.747 176.094 0.253 0.000 1.035 513 V CA -0.739 61.631 62.300 0.116 0.000 0.896 513 V CB 1.686 33.585 31.823 0.126 0.000 0.986 513 V HN 0.855 nan 8.190 nan 0.000 0.447 514 R N 3.687 124.320 120.500 0.221 0.000 2.343 514 R HA 0.406 4.779 4.340 0.055 0.000 0.320 514 R C -0.220 176.222 176.300 0.237 0.000 0.956 514 R CA -0.714 55.562 56.100 0.293 0.000 0.836 514 R CB 1.029 31.541 30.300 0.354 0.000 1.151 514 R HN 0.733 nan 8.270 nan 0.000 0.450 515 K N 2.735 123.260 120.400 0.208 0.000 2.412 515 K HA 0.055 4.408 4.320 0.055 0.000 0.281 515 K C -0.395 176.320 176.600 0.192 0.000 1.027 515 K CA 0.032 56.426 56.287 0.178 0.000 0.989 515 K CB 0.687 33.281 32.500 0.157 0.000 0.935 515 K HN 0.722 nan 8.250 nan 0.000 0.475 516 S N 2.740 118.547 115.700 0.179 0.000 2.786 516 S HA 0.216 4.719 4.470 0.055 0.000 0.307 516 S C 0.290 175.016 174.600 0.211 0.000 1.121 516 S CA -0.682 57.647 58.200 0.215 0.000 0.975 516 S CB 1.547 64.854 63.200 0.178 0.000 1.220 516 S HN 0.745 nan 8.310 nan 0.000 0.550 517 Q N -0.464 119.486 119.800 0.251 0.000 2.179 517 Q HA 0.315 4.688 4.340 0.055 0.000 0.213 517 Q C -1.167 175.017 176.000 0.305 0.000 0.833 517 Q CA -0.154 55.789 55.803 0.234 0.000 0.990 517 Q CB 0.310 29.171 28.738 0.205 0.000 1.132 517 Q HN 0.669 nan 8.270 nan 0.000 0.493 518 F N 2.593 122.655 119.950 0.186 0.000 2.405 518 F HA 0.268 4.827 4.527 0.053 0.000 0.358 518 F C -0.191 175.799 175.800 0.316 0.000 1.151 518 F CA -0.364 57.807 58.000 0.285 0.000 1.161 518 F CB 0.239 39.359 39.000 0.201 0.000 1.245 518 F HN -0.193 nan 8.300 nan 0.000 0.545 519 R N 5.723 126.312 120.500 0.149 0.000 2.698 519 R HA 0.415 4.788 4.340 0.055 0.000 0.275 519 R C -0.975 175.140 176.300 -0.309 0.000 1.001 519 R CA -1.074 54.979 56.100 -0.079 0.000 0.896 519 R CB 2.109 32.316 30.300 -0.155 0.000 1.218 519 R HN 0.639 nan 8.270 nan 0.000 0.462 520 L N 2.496 123.248 121.223 -0.785 0.000 2.476 520 L HA 0.197 4.570 4.340 0.055 0.000 0.264 520 L C -1.711 174.864 176.870 -0.491 0.000 1.224 520 L CA -1.375 52.984 54.840 -0.801 0.000 0.821 520 L CB 0.067 41.596 42.059 -0.884 0.000 1.101 520 L HN 0.223 nan 8.230 nan 0.000 0.488 521 P HA 0.017 nan 4.420 nan 0.000 0.269 521 P C 0.036 177.116 177.300 -0.366 0.000 1.215 521 P CA -0.034 62.767 63.100 -0.499 0.000 0.780 521 P CB 0.385 31.726 31.700 -0.598 0.000 0.898 522 F N 0.270 120.132 119.950 -0.148 0.000 2.146 522 F HA -0.058 4.502 4.527 0.056 0.000 0.298 522 F C 1.386 177.131 175.800 -0.091 0.000 1.096 522 F CA 1.503 59.449 58.000 -0.090 0.000 1.275 522 F CB -0.462 38.507 39.000 -0.052 0.000 1.008 522 F HN 0.093 nan 8.300 nan 0.000 0.480 523 K N 1.075 121.523 120.400 0.079 0.000 2.312 523 K HA 0.087 4.440 4.320 0.055 0.000 0.287 523 K C 1.322 177.892 176.600 -0.050 0.000 1.062 523 K CA 0.374 56.667 56.287 0.012 0.000 0.934 523 K CB 1.114 33.615 32.500 0.001 0.000 1.027 523 K HN 0.109 nan 8.250 nan 0.000 0.478 524 S N 1.086 116.761 115.700 -0.041 0.000 2.419 524 S HA -0.179 4.324 4.470 0.055 0.000 0.235 524 S C 1.825 176.390 174.600 -0.059 0.000 1.019 524 S CA 1.771 59.935 58.200 -0.060 0.000 0.982 524 S CB -0.534 62.637 63.200 -0.049 0.000 0.789 524 S HN 0.756 nan 8.310 nan 0.000 0.490 525 T N -1.051 113.475 114.554 -0.046 0.000 3.035 525 T HA 0.057 4.440 4.350 0.055 0.000 0.268 525 T C 0.781 175.455 174.700 -0.043 0.000 1.109 525 T CA 0.638 62.715 62.100 -0.038 0.000 1.119 525 T CB -0.992 67.859 68.868 -0.028 0.000 0.900 525 T HN 0.337 nan 8.240 nan 0.000 0.503 526 T N 4.494 119.010 114.554 -0.064 0.000 2.916 526 T HA 0.290 4.673 4.350 0.055 0.000 0.303 526 T C -2.472 172.193 174.700 -0.057 0.000 1.025 526 T CA -0.834 61.224 62.100 -0.070 0.000 1.142 526 T CB 0.841 69.622 68.868 -0.144 0.000 0.947 526 T HN 0.207 nan 8.240 nan 0.000 0.544 527 P HA 0.299 nan 4.420 nan 0.000 0.271 527 P C -1.029 176.288 177.300 0.028 0.000 1.218 527 P CA -0.399 62.700 63.100 -0.002 0.000 0.780 527 P CB 0.578 32.272 31.700 -0.011 0.000 0.901 528 V N 4.646 124.589 119.914 0.049 0.000 2.531 528 V HA 0.390 4.543 4.120 0.055 0.000 0.301 528 V C -0.007 176.159 176.094 0.121 0.000 1.034 528 V CA -0.365 62.008 62.300 0.123 0.000 0.865 528 V CB 1.521 33.392 31.823 0.081 0.000 0.995 528 V HN 0.382 nan 8.190 nan 0.000 0.424 529 I N 5.955 126.617 120.570 0.153 0.000 2.390 529 I HA 0.469 4.672 4.170 0.055 0.000 0.283 529 I C -0.356 175.827 176.117 0.110 0.000 1.016 529 I CA -0.186 61.195 61.300 0.135 0.000 1.151 529 I CB 1.388 39.447 38.000 0.098 0.000 1.293 529 I HN 0.445 nan 8.210 nan 0.000 0.458 530 M N 6.603 126.183 119.600 -0.033 0.000 2.205 530 M HA 0.504 5.017 4.480 0.055 0.000 0.344 530 M C -0.846 175.272 176.300 -0.303 0.000 1.085 530 M CA -0.785 54.229 55.300 -0.477 0.000 1.001 530 M CB 2.231 34.147 32.600 -1.140 0.000 1.626 530 M HN 0.179 nan 8.290 nan 0.000 0.442 531 V N 2.348 122.157 119.914 -0.174 0.000 2.325 531 V HA 0.706 4.859 4.120 0.055 0.000 0.280 531 V C 0.195 176.466 176.094 0.295 0.000 1.016 531 V CA -0.543 61.808 62.300 0.086 0.000 0.818 531 V CB 1.389 33.265 31.823 0.089 0.000 1.019 531 V HN 1.057 nan 8.190 nan 0.000 0.434 532 G N 6.003 115.015 108.800 0.353 0.000 3.703 532 G HA2 0.475 4.468 3.960 0.055 0.000 0.311 532 G HA3 0.475 4.468 3.960 0.055 0.000 0.311 532 G C -2.893 172.216 174.900 0.348 0.000 1.430 532 G CA -0.986 44.400 45.100 0.476 0.000 0.785 532 G HN 0.467 nan 8.290 nan 0.000 0.491 533 P HA 0.396 nan 4.420 nan 0.000 0.274 533 P C 1.135 178.447 177.300 0.020 0.000 1.237 533 P CA 1.176 64.231 63.100 -0.076 0.000 0.793 533 P CB 1.684 33.258 31.700 -0.210 0.000 0.977 534 G N 2.007 110.808 108.800 0.001 0.000 2.582 534 G HA2 -0.332 3.661 3.960 0.055 0.000 0.288 534 G HA3 -0.332 3.661 3.960 0.055 0.000 0.288 534 G C 1.017 176.100 174.900 0.306 0.000 1.247 534 G CA 1.005 46.191 45.100 0.143 0.000 0.972 534 G HN 0.715 nan 8.290 nan 0.000 0.557 535 T N -0.983 113.723 114.554 0.254 0.000 3.155 535 T HA 0.246 4.629 4.350 0.055 0.000 0.264 535 T C 2.257 177.187 174.700 0.383 0.000 1.160 535 T CA 1.483 63.794 62.100 0.352 0.000 1.075 535 T CB -0.349 68.778 68.868 0.430 0.000 0.921 535 T HN 1.795 nan 8.240 nan 0.000 0.533 536 G N 1.039 109.965 108.800 0.211 0.000 2.625 536 G HA2 0.011 4.004 3.960 0.055 0.000 0.214 536 G HA3 0.011 4.004 3.960 0.055 0.000 0.214 536 G C 1.193 176.218 174.900 0.208 0.000 1.132 536 G CA 0.265 45.427 45.100 0.103 0.000 0.782 536 G HN 0.552 nan 8.290 nan 0.000 0.538 537 I N 1.149 121.918 120.570 0.332 0.000 2.546 537 I HA 0.124 4.327 4.170 0.055 0.000 0.255 537 I C 2.825 179.030 176.117 0.147 0.000 1.163 537 I CA 0.810 62.310 61.300 0.333 0.000 1.457 537 I CB -0.213 37.959 38.000 0.286 0.000 1.092 537 I HN 0.177 nan 8.210 nan 0.000 0.434 538 A N 2.360 125.275 122.820 0.158 0.000 1.893 538 A HA -0.259 4.094 4.320 0.055 0.000 0.222 538 A C 0.170 177.689 177.584 -0.109 0.000 1.309 538 A CA 2.856 54.940 52.037 0.078 0.000 0.681 538 A CB -2.623 16.456 19.000 0.132 0.000 0.842 538 A HN 0.458 nan 8.150 nan 0.000 0.468 539 P HA -0.106 nan 4.420 nan 0.000 0.219 539 P C 1.036 178.033 177.300 -0.505 0.000 1.150 539 P CA 1.069 63.891 63.100 -0.463 0.000 0.814 539 P CB -0.281 30.991 31.700 -0.713 0.000 0.787 540 F N -0.727 119.074 119.950 -0.247 0.000 2.451 540 F HA -0.008 4.551 4.527 0.053 0.000 0.299 540 F C 2.482 178.209 175.800 -0.122 0.000 1.101 540 F CA 0.665 58.526 58.000 -0.230 0.000 1.436 540 F CB -1.254 37.678 39.000 -0.112 0.000 1.074 540 F HN -0.179 nan 8.300 nan 0.000 0.553 541 M N -0.138 119.455 119.600 -0.011 0.000 2.175 541 M HA -0.013 4.500 4.480 0.055 0.000 0.264 541 M C 2.567 178.853 176.300 -0.025 0.000 1.063 541 M CA 1.383 56.622 55.300 -0.102 0.000 1.119 541 M CB -1.980 30.433 32.600 -0.312 0.000 1.377 541 M HN 0.213 nan 8.290 nan 0.000 0.415 542 G N -0.921 107.898 108.800 0.032 0.000 2.404 542 G HA2 -0.170 3.823 3.960 0.055 0.000 0.215 542 G HA3 -0.170 3.823 3.960 0.055 0.000 0.215 542 G C 1.636 176.658 174.900 0.204 0.000 1.174 542 G CA 0.200 45.368 45.100 0.114 0.000 0.780 542 G HN 0.381 nan 8.290 nan 0.000 0.537 543 F N 0.620 120.547 119.950 -0.038 0.000 2.120 543 F HA -0.098 4.460 4.527 0.052 0.000 0.300 543 F C 2.642 178.360 175.800 -0.137 0.000 1.095 543 F CA 0.549 58.504 58.000 -0.076 0.000 1.249 543 F CB -0.093 38.893 39.000 -0.023 0.000 0.995 543 F HN 0.092 nan 8.300 nan 0.000 0.480 544 I N -0.367 120.204 120.570 0.002 0.000 2.286 544 I HA -0.268 3.935 4.170 0.055 0.000 0.245 544 I C 2.267 178.087 176.117 -0.496 0.000 1.104 544 I CA 1.124 62.230 61.300 -0.325 0.000 1.397 544 I CB -0.584 37.096 38.000 -0.533 0.000 1.072 544 I HN 0.198 nan 8.210 nan 0.000 0.417 545 Q N 0.524 120.131 119.800 -0.321 0.000 2.084 545 Q HA -0.284 4.089 4.340 0.055 0.000 0.202 545 Q C 2.123 178.156 176.000 0.055 0.000 0.978 545 Q CA 1.871 57.645 55.803 -0.048 0.000 0.844 545 Q CB -0.163 28.666 28.738 0.151 0.000 0.898 545 Q HN 0.483 nan 8.270 nan 0.000 0.426 546 E N 0.255 120.467 120.200 0.021 0.000 2.072 546 E HA -0.171 4.212 4.350 0.055 0.000 0.191 546 E C 2.073 178.753 176.600 0.132 0.000 0.985 546 E CA 0.621 57.064 56.400 0.073 0.000 0.801 546 E CB 0.246 29.924 29.700 -0.038 0.000 0.750 546 E HN 0.089 nan 8.360 nan 0.000 0.452 547 R N 0.101 120.601 120.500 0.000 0.000 2.081 547 R HA -0.091 4.282 4.340 0.055 0.000 0.235 547 R C 2.200 178.515 176.300 0.024 0.000 1.131 547 R CA 1.266 57.354 56.100 -0.019 0.000 0.960 547 R CB -0.899 29.355 30.300 -0.078 0.000 0.856 547 R HN 0.268 nan 8.270 nan 0.000 0.436 548 A N -0.315 122.523 122.820 0.030 0.000 1.930 548 A HA -0.177 4.176 4.320 0.055 0.000 0.217 548 A C 2.051 179.730 177.584 0.158 0.000 1.175 548 A CA 1.164 53.270 52.037 0.115 0.000 0.627 548 A CB -0.794 18.352 19.000 0.244 0.000 0.815 548 A HN 0.534 nan 8.150 nan 0.000 0.443 549 W N 0.809 122.115 121.300 0.011 0.000 2.354 549 W HA -0.175 4.517 4.660 0.053 0.000 0.315 549 W C 1.759 178.267 176.519 -0.018 0.000 1.206 549 W CA 1.953 59.298 57.345 0.000 0.000 1.290 549 W CB -0.488 28.961 29.460 -0.019 0.000 1.152 549 W HN 0.245 nan 8.180 nan 0.000 0.489 550 L N 0.485 121.696 121.223 -0.019 0.000 2.013 550 L HA -0.295 4.078 4.340 0.055 0.000 0.212 550 L C 2.701 179.416 176.870 -0.259 0.000 1.073 550 L CA 2.011 56.703 54.840 -0.248 0.000 0.753 550 L CB -0.949 41.083 42.059 -0.045 0.000 0.890 550 L HN -0.004 nan 8.230 nan 0.000 0.432 551 R N -0.035 120.387 120.500 -0.130 0.000 2.073 551 R HA -0.178 4.195 4.340 0.055 0.000 0.234 551 R C 2.187 178.404 176.300 -0.139 0.000 1.134 551 R CA 1.603 57.642 56.100 -0.101 0.000 0.952 551 R CB -0.297 29.983 30.300 -0.034 0.000 0.850 551 R HN 0.434 nan 8.270 nan 0.000 0.433 552 E N 0.236 120.344 120.200 -0.153 0.000 2.204 552 E HA -0.179 4.204 4.350 0.055 0.000 0.195 552 E C 1.643 178.087 176.600 -0.261 0.000 0.990 552 E CA 0.688 56.992 56.400 -0.160 0.000 0.821 552 E CB 0.091 29.726 29.700 -0.109 0.000 0.750 552 E HN 0.246 nan 8.360 nan 0.000 0.477 553 Q N -0.614 118.921 119.800 -0.440 0.000 2.444 553 Q HA 0.035 4.408 4.340 0.055 0.000 0.206 553 Q C 1.130 176.961 176.000 -0.282 0.000 0.948 553 Q CA 0.777 56.298 55.803 -0.470 0.000 0.946 553 Q CB 0.877 29.123 28.738 -0.820 0.000 1.027 553 Q HN 0.449 nan 8.270 nan 0.000 0.513 554 G N 0.919 109.594 108.800 -0.207 0.000 2.157 554 G HA2 -0.279 3.714 3.960 0.055 0.000 0.248 554 G HA3 -0.279 3.714 3.960 0.055 0.000 0.248 554 G C 0.085 174.911 174.900 -0.124 0.000 0.979 554 G CA 0.149 45.166 45.100 -0.138 0.000 0.650 554 G HN 0.291 nan 8.290 nan 0.000 0.529 555 K N 0.366 120.675 120.400 -0.151 0.000 2.126 555 K HA 0.407 4.760 4.320 0.055 0.000 0.257 555 K C 0.211 176.762 176.600 -0.083 0.000 1.007 555 K CA -0.485 55.733 56.287 -0.115 0.000 0.928 555 K CB 1.080 33.500 32.500 -0.132 0.000 1.013 555 K HN 0.275 nan 8.250 nan 0.000 0.473 556 E N 2.203 122.366 120.200 -0.061 0.000 2.105 556 E HA 0.129 4.512 4.350 0.055 0.000 0.285 556 E C -1.233 175.342 176.600 -0.043 0.000 1.055 556 E CA -0.479 55.895 56.400 -0.045 0.000 0.843 556 E CB 0.730 30.409 29.700 -0.035 0.000 1.067 556 E HN 0.175 nan 8.360 nan 0.000 0.398 557 V N 4.290 124.181 119.914 -0.038 0.000 2.398 557 V HA 0.397 4.550 4.120 0.055 0.000 0.286 557 V C 1.022 177.103 176.094 -0.022 0.000 1.026 557 V CA -0.606 61.672 62.300 -0.036 0.000 0.868 557 V CB 1.449 33.251 31.823 -0.036 0.000 0.982 557 V HN 0.794 nan 8.190 nan 0.000 0.443 558 G N 3.135 111.920 108.800 -0.025 0.000 2.631 558 G HA2 0.238 4.231 3.960 0.055 0.000 0.271 558 G HA3 0.238 4.231 3.960 0.055 0.000 0.271 558 G C -0.055 174.847 174.900 0.003 0.000 1.302 558 G CA -0.470 44.623 45.100 -0.011 0.000 1.002 558 G HN 0.742 nan 8.290 nan 0.000 0.519 559 E N -0.774 119.439 120.200 0.022 0.000 2.413 559 E HA 0.208 4.591 4.350 0.055 0.000 0.263 559 E C -0.407 176.214 176.600 0.034 0.000 1.015 559 E CA 0.737 57.164 56.400 0.046 0.000 0.916 559 E CB 0.476 30.228 29.700 0.087 0.000 0.947 559 E HN 0.215 nan 8.360 nan 0.000 0.440 560 T N 3.677 118.252 114.554 0.035 0.000 2.930 560 T HA 0.364 4.747 4.350 0.055 0.000 0.313 560 T C -0.958 173.751 174.700 0.016 0.000 1.019 560 T CA -0.687 61.424 62.100 0.017 0.000 1.004 560 T CB 0.260 69.123 68.868 -0.008 0.000 0.987 560 T HN 0.114 nan 8.240 nan 0.000 0.456 561 L N 3.701 124.938 121.223 0.024 0.000 2.322 561 L HA 0.679 5.052 4.340 0.055 0.000 0.281 561 L C -0.601 176.230 176.870 -0.064 0.000 1.014 561 L CA -0.795 54.035 54.840 -0.016 0.000 0.815 561 L CB 1.506 43.609 42.059 0.074 0.000 1.247 561 L HN 0.456 nan 8.230 nan 0.000 0.421 562 L N 3.611 124.728 121.223 -0.177 0.000 2.313 562 L HA 0.525 4.898 4.340 0.055 0.000 0.283 562 L C -1.490 175.218 176.870 -0.271 0.000 1.013 562 L CA -0.086 54.658 54.840 -0.160 0.000 0.816 562 L CB 0.959 42.956 42.059 -0.103 0.000 1.236 562 L HN 0.388 nan 8.230 nan 0.000 0.419 563 Y N 5.737 126.005 120.300 -0.052 0.000 2.478 563 Y HA 0.429 5.012 4.550 0.056 0.000 0.329 563 Y C -0.749 175.170 175.900 0.031 0.000 0.967 563 Y CA -0.170 57.911 58.100 -0.031 0.000 1.255 563 Y CB 1.019 39.448 38.460 -0.052 0.000 1.103 563 Y HN 0.622 nan 8.280 nan 0.000 0.497 564 Y N 1.785 122.062 120.300 -0.039 0.000 2.621 564 Y HA 0.911 5.497 4.550 0.060 0.000 0.334 564 Y C -0.280 175.534 175.900 -0.142 0.000 1.074 564 Y CA -1.424 56.648 58.100 -0.047 0.000 1.149 564 Y CB 2.235 40.675 38.460 -0.033 0.000 1.302 564 Y HN 0.544 nan 8.280 nan 0.000 0.501 565 G N 0.544 108.551 108.800 -1.320 0.000 2.732 565 G HA2 0.566 4.559 3.960 0.055 0.000 0.296 565 G HA3 0.566 4.559 3.960 0.055 0.000 0.296 565 G C -1.731 172.553 174.900 -1.027 0.000 1.448 565 G CA -0.291 44.222 45.100 -0.977 0.000 0.911 565 G HN 1.295 nan 8.290 nan 0.000 0.528 566 C N 0.484 119.455 119.300 -0.549 0.000 3.314 566 C HA 0.719 5.212 4.460 0.055 0.000 0.344 566 C C 1.280 176.269 174.990 -0.002 0.000 1.461 566 C CA -0.904 57.992 59.018 -0.204 0.000 1.249 566 C CB 1.461 29.176 27.740 -0.042 0.000 1.632 566 C HN 0.890 nan 8.230 nan 0.000 0.452 567 R N 1.105 121.644 120.500 0.065 0.000 2.057 567 R HA 0.145 4.518 4.340 0.055 0.000 0.229 567 R C 0.272 176.650 176.300 0.130 0.000 1.136 567 R CA 0.972 57.125 56.100 0.088 0.000 0.952 567 R CB -0.450 29.889 30.300 0.066 0.000 0.848 567 R HN 0.771 nan 8.270 nan 0.000 0.430 568 R N -0.138 120.441 120.500 0.131 0.000 2.668 568 R HA 0.175 4.548 4.340 0.055 0.000 0.272 568 R C 0.792 177.115 176.300 0.037 0.000 1.019 568 R CA 0.028 56.153 56.100 0.042 0.000 0.894 568 R CB 1.828 32.123 30.300 -0.009 0.000 1.228 568 R HN 0.123 nan 8.270 nan 0.000 0.460 569 S N -0.128 115.410 115.700 -0.270 0.000 2.419 569 S HA -0.172 4.331 4.470 0.055 0.000 0.233 569 S C 0.984 175.641 174.600 0.094 0.000 1.016 569 S CA 1.608 59.773 58.200 -0.058 0.000 0.974 569 S CB -0.191 62.773 63.200 -0.393 0.000 0.786 569 S HN 0.788 nan 8.310 nan 0.000 0.492 570 D N -0.099 120.301 120.400 0.001 0.000 2.388 570 D HA 0.235 4.908 4.640 0.055 0.000 0.221 570 D C 1.111 177.433 176.300 0.037 0.000 1.133 570 D CA 0.008 54.019 54.000 0.019 0.000 0.831 570 D CB 0.290 41.080 40.800 -0.017 0.000 0.962 570 D HN 0.481 nan 8.370 nan 0.000 0.502 571 E N 1.155 121.395 120.200 0.066 0.000 2.476 571 E HA 0.019 4.402 4.350 0.055 0.000 0.193 571 E C -0.396 176.258 176.600 0.091 0.000 0.966 571 E CA 0.880 57.319 56.400 0.065 0.000 1.114 571 E CB 0.281 30.016 29.700 0.057 0.000 1.151 571 E HN 0.120 nan 8.360 nan 0.000 0.487 572 D N -0.564 119.922 120.400 0.143 0.000 2.992 572 D HA 0.006 4.679 4.640 0.055 0.000 0.372 572 D C -1.092 175.388 176.300 0.300 0.000 1.374 572 D CA -0.423 53.676 54.000 0.164 0.000 0.769 572 D CB -1.373 39.499 40.800 0.120 0.000 1.215 572 D HN 0.281 nan 8.370 nan 0.000 0.473 573 Y N 1.860 122.277 120.300 0.195 0.000 2.613 573 Y HA 0.280 4.866 4.550 0.059 0.000 0.354 573 Y C -0.009 176.002 175.900 0.184 0.000 1.063 573 Y CA -0.992 57.302 58.100 0.324 0.000 1.384 573 Y CB 0.385 39.037 38.460 0.320 0.000 1.199 573 Y HN 0.005 nan 8.280 nan 0.000 0.517 574 L N 6.820 128.340 121.223 0.496 0.000 2.453 574 L HA -0.069 4.304 4.340 0.055 0.000 0.272 574 L C -0.078 176.836 176.870 0.072 0.000 1.182 574 L CA -0.174 54.733 54.840 0.111 0.000 0.858 574 L CB -0.089 42.044 42.059 0.122 0.000 1.120 574 L HN 0.750 nan 8.230 nan 0.000 0.474 575 Y N 0.721 121.010 120.300 -0.019 0.000 3.721 575 Y HA -0.300 4.277 4.550 0.045 0.000 0.218 575 Y C 1.809 177.615 175.900 -0.157 0.000 1.188 575 Y CA 0.940 58.994 58.100 -0.077 0.000 1.607 575 Y CB -1.721 36.721 38.460 -0.030 0.000 1.496 575 Y HN 0.584 nan 8.280 nan 0.000 0.626 576 R N 0.525 120.892 120.500 -0.222 0.000 2.094 576 R HA -0.258 4.115 4.340 0.055 0.000 0.239 576 R C 1.691 177.810 176.300 -0.303 0.000 1.137 576 R CA 2.378 58.108 56.100 -0.617 0.000 0.943 576 R CB 0.035 29.889 30.300 -0.744 0.000 0.850 576 R HN 0.456 nan 8.270 nan 0.000 0.433 577 E N 0.333 120.428 120.200 -0.175 0.000 2.051 577 E HA -0.175 4.208 4.350 0.055 0.000 0.192 577 E C 1.924 178.471 176.600 -0.089 0.000 0.991 577 E CA 1.698 58.030 56.400 -0.114 0.000 0.799 577 E CB -0.123 29.519 29.700 -0.096 0.000 0.748 577 E HN 0.408 nan 8.360 nan 0.000 0.449 578 E N 0.354 120.523 120.200 -0.053 0.000 2.085 578 E HA -0.137 4.246 4.350 0.055 0.000 0.194 578 E C 2.064 178.643 176.600 -0.034 0.000 0.994 578 E CA 0.842 57.183 56.400 -0.098 0.000 0.801 578 E CB -0.231 29.492 29.700 0.038 0.000 0.743 578 E HN 0.187 nan 8.360 nan 0.000 0.453 579 L N 0.124 121.420 121.223 0.122 0.000 2.046 579 L HA -0.161 4.212 4.340 0.055 0.000 0.208 579 L C 2.425 179.407 176.870 0.186 0.000 1.077 579 L CA 1.061 56.038 54.840 0.228 0.000 0.747 579 L CB -0.535 41.629 42.059 0.175 0.000 0.896 579 L HN 0.169 nan 8.230 nan 0.000 0.432 580 A N 0.196 123.067 122.820 0.085 0.000 1.902 580 A HA -0.262 4.091 4.320 0.055 0.000 0.217 580 A C 2.344 179.983 177.584 0.092 0.000 1.181 580 A CA 1.930 54.033 52.037 0.110 0.000 0.623 580 A CB -0.478 18.541 19.000 0.032 0.000 0.818 580 A HN 0.295 nan 8.150 nan 0.000 0.443 581 R N -0.812 119.677 120.500 -0.018 0.000 2.073 581 R HA -0.088 4.285 4.340 0.055 0.000 0.234 581 R C 1.623 177.908 176.300 -0.026 0.000 1.134 581 R CA 1.874 57.917 56.100 -0.094 0.000 0.952 581 R CB -1.030 29.116 30.300 -0.258 0.000 0.850 581 R HN 0.415 nan 8.270 nan 0.000 0.433 582 F N 0.058 120.053 119.950 0.075 0.000 2.171 582 F HA -0.151 4.410 4.527 0.058 0.000 0.300 582 F C 2.487 178.363 175.800 0.126 0.000 1.090 582 F CA 1.874 59.924 58.000 0.084 0.000 1.293 582 F CB -0.864 38.181 39.000 0.075 0.000 1.013 582 F HN 0.321 nan 8.300 nan 0.000 0.486 583 H N 0.069 119.262 119.070 0.205 0.000 2.326 583 H HA -0.161 4.427 4.556 0.053 0.000 0.301 583 H C 2.487 177.866 175.328 0.084 0.000 1.081 583 H CA 1.520 57.642 56.048 0.124 0.000 1.334 583 H CB 0.069 29.892 29.762 0.103 0.000 1.385 583 H HN 0.200 nan 8.280 nan 0.000 0.504 584 K N 0.339 120.762 120.400 0.038 0.000 2.032 584 K HA -0.150 4.203 4.320 0.055 0.000 0.209 584 K C 1.260 177.843 176.600 -0.028 0.000 1.048 584 K CA 2.086 58.335 56.287 -0.064 0.000 0.927 584 K CB 0.058 32.542 32.500 -0.027 0.000 0.712 584 K HN 0.306 nan 8.250 nan 0.000 0.441 585 D N -0.902 119.519 120.400 0.035 0.000 2.363 585 D HA 0.025 4.698 4.640 0.055 0.000 0.226 585 D C 1.023 177.359 176.300 0.059 0.000 1.020 585 D CA 1.112 55.139 54.000 0.046 0.000 0.892 585 D CB 0.437 41.280 40.800 0.073 0.000 0.900 585 D HN 0.587 nan 8.370 nan 0.000 0.531 586 G N 0.491 109.331 108.800 0.067 0.000 2.176 586 G HA2 -0.357 3.636 3.960 0.055 0.000 0.253 586 G HA3 -0.357 3.636 3.960 0.055 0.000 0.253 586 G C 1.308 176.268 174.900 0.099 0.000 0.979 586 G CA 0.576 45.717 45.100 0.068 0.000 0.641 586 G HN 0.500 nan 8.290 nan 0.000 0.530 587 A N -0.601 122.307 122.820 0.146 0.000 1.972 587 A HA 0.438 4.791 4.320 0.055 0.000 0.219 587 A C 1.291 178.923 177.584 0.080 0.000 1.169 587 A CA 1.299 53.409 52.037 0.122 0.000 0.635 587 A CB -0.008 19.120 19.000 0.214 0.000 0.810 587 A HN 0.821 nan 8.150 nan 0.000 0.446 588 L N 0.096 121.407 121.223 0.146 0.000 2.280 588 L HA 0.210 4.583 4.340 0.055 0.000 0.287 588 L C 1.107 178.079 176.870 0.170 0.000 1.023 588 L CA -0.535 54.376 54.840 0.118 0.000 0.819 588 L CB 1.741 43.875 42.059 0.126 0.000 1.212 588 L HN 0.194 nan 8.230 nan 0.000 0.420 589 T N 1.522 116.134 114.554 0.097 0.000 2.746 589 T HA -0.087 4.296 4.350 0.055 0.000 0.267 589 T C 0.474 175.246 174.700 0.119 0.000 1.039 589 T CA 1.331 63.492 62.100 0.102 0.000 1.142 589 T CB -0.045 68.870 68.868 0.078 0.000 0.866 589 T HN 0.534 nan 8.240 nan 0.000 0.444 590 Q N -0.074 119.742 119.800 0.027 0.000 2.315 590 Q HA 0.550 4.924 4.340 0.055 0.000 0.273 590 Q C -1.898 173.943 176.000 -0.265 0.000 1.053 590 Q CA -0.747 55.008 55.803 -0.080 0.000 0.817 590 Q CB 2.625 31.299 28.738 -0.106 0.000 1.326 590 Q HN 0.086 nan 8.270 nan 0.000 0.423 591 L N 3.100 124.046 121.223 -0.460 0.000 2.384 591 L HA 0.426 4.799 4.340 0.055 0.000 0.261 591 L C -1.525 175.161 176.870 -0.306 0.000 1.024 591 L CA -0.247 54.343 54.840 -0.417 0.000 0.899 591 L CB 0.638 42.341 42.059 -0.594 0.000 1.243 591 L HN 0.464 nan 8.230 nan 0.000 0.449 592 N N 4.148 122.636 118.700 -0.353 0.000 2.439 592 N HA 0.380 5.153 4.740 0.055 0.000 0.249 592 N C -1.028 174.346 175.510 -0.228 0.000 1.003 592 N CA -0.173 52.688 53.050 -0.315 0.000 0.942 592 N CB 2.163 40.325 38.487 -0.543 0.000 1.115 592 N HN 0.286 nan 8.380 nan 0.000 0.505 593 V N 1.203 120.960 119.914 -0.261 0.000 2.409 593 V HA 0.551 4.704 4.120 0.055 0.000 0.291 593 V C 0.086 175.767 176.094 -0.689 0.000 1.020 593 V CA -1.122 60.887 62.300 -0.485 0.000 0.848 593 V CB 1.446 32.856 31.823 -0.689 0.000 0.990 593 V HN 0.674 nan 8.190 nan 0.000 0.430 594 A N 5.214 127.695 122.820 -0.565 0.000 2.260 594 A HA 0.766 5.119 4.320 0.055 0.000 0.312 594 A C -0.728 176.566 177.584 -0.484 0.000 1.321 594 A CA -0.217 51.585 52.037 -0.391 0.000 0.928 594 A CB -0.198 18.724 19.000 -0.131 0.000 1.158 594 A HN 0.615 nan 8.150 nan 0.000 0.542 595 F N 2.827 122.723 119.950 -0.090 0.000 2.377 595 F HA 0.187 4.746 4.527 0.053 0.000 0.360 595 F C 1.801 177.557 175.800 -0.074 0.000 1.147 595 F CA -0.089 57.853 58.000 -0.097 0.000 1.170 595 F CB 0.927 39.880 39.000 -0.080 0.000 1.339 595 F HN 0.701 nan 8.300 nan 0.000 0.552 596 S N 2.336 118.092 115.700 0.093 0.000 2.419 596 S HA -0.145 4.358 4.470 0.055 0.000 0.233 596 S C 1.450 176.056 174.600 0.009 0.000 1.016 596 S CA 0.881 59.121 58.200 0.067 0.000 0.974 596 S CB -0.171 63.156 63.200 0.210 0.000 0.786 596 S HN 0.680 nan 8.310 nan 0.000 0.492 597 R N 0.220 120.741 120.500 0.036 0.000 2.543 597 R HA 0.327 4.700 4.340 0.055 0.000 0.323 597 R C 0.793 177.084 176.300 -0.015 0.000 1.002 597 R CA -0.016 56.085 56.100 0.002 0.000 1.106 597 R CB 0.232 30.546 30.300 0.023 0.000 1.280 597 R HN 0.501 nan 8.270 nan 0.000 0.549 598 E N 1.377 121.570 120.200 -0.012 0.000 2.489 598 E HA -0.043 4.340 4.350 0.055 0.000 0.193 598 E C 0.387 176.953 176.600 -0.056 0.000 1.057 598 E CA 0.445 56.824 56.400 -0.034 0.000 0.866 598 E CB 0.415 30.093 29.700 -0.037 0.000 0.916 598 E HN 0.229 nan 8.360 nan 0.000 0.500 599 Q N -1.623 118.113 119.800 -0.106 0.000 2.553 599 Q HA 0.452 4.825 4.340 0.055 0.000 0.293 599 Q C 0.286 176.210 176.000 -0.126 0.000 1.038 599 Q CA -0.373 55.355 55.803 -0.124 0.000 0.777 599 Q CB 0.984 29.589 28.738 -0.222 0.000 1.487 599 Q HN -0.098 nan 8.270 nan 0.000 0.426 600 A N 0.655 123.460 122.820 -0.025 0.000 1.972 600 A HA -0.086 4.267 4.320 0.055 0.000 0.219 600 A C 0.925 178.519 177.584 0.017 0.000 1.169 600 A CA 1.650 53.698 52.037 0.017 0.000 0.635 600 A CB -0.925 18.114 19.000 0.064 0.000 0.810 600 A HN 0.781 nan 8.150 nan 0.000 0.446 601 H N -1.069 117.963 119.070 -0.063 0.000 2.525 601 H HA 0.545 5.134 4.556 0.056 0.000 0.340 601 H C -0.830 174.418 175.328 -0.133 0.000 1.168 601 H CA -1.005 54.981 56.048 -0.103 0.000 1.247 601 H CB 0.487 30.173 29.762 -0.126 0.000 1.568 601 H HN -0.130 nan 8.280 nan 0.000 0.536 602 K N 1.581 121.859 120.400 -0.202 0.000 2.298 602 K HA 0.289 4.642 4.320 0.055 0.000 0.280 602 K C -0.564 175.817 176.600 -0.364 0.000 1.032 602 K CA -0.700 55.356 56.287 -0.384 0.000 0.958 602 K CB 1.593 33.697 32.500 -0.661 0.000 0.978 602 K HN 0.386 nan 8.250 nan 0.000 0.472 603 V N 5.037 124.794 119.914 -0.262 0.000 2.376 603 V HA 0.357 4.510 4.120 0.055 0.000 0.287 603 V C -0.702 175.483 176.094 0.152 0.000 1.015 603 V CA -0.824 61.490 62.300 0.024 0.000 0.834 603 V CB 0.456 32.267 31.823 -0.020 0.000 1.001 603 V HN 0.609 nan 8.190 nan 0.000 0.428 604 Y N 2.152 122.579 120.300 0.212 0.000 2.621 604 Y HA 0.355 4.938 4.550 0.055 0.000 0.334 604 Y C 1.501 177.262 175.900 -0.231 0.000 1.074 604 Y CA -1.249 56.739 58.100 -0.187 0.000 1.149 604 Y CB 2.239 40.453 38.460 -0.410 0.000 1.302 604 Y HN 0.460 nan 8.280 nan 0.000 0.501 605 V N -1.365 118.518 119.914 -0.051 0.000 2.380 605 V HA -0.324 3.829 4.120 0.055 0.000 0.251 605 V C 1.851 177.853 176.094 -0.153 0.000 1.063 605 V CA 2.066 64.328 62.300 -0.065 0.000 1.055 605 V CB -0.779 31.002 31.823 -0.070 0.000 0.657 605 V HN 0.939 nan 8.190 nan 0.000 0.455 606 Q N 0.864 120.509 119.800 -0.259 0.000 2.226 606 Q HA -0.273 4.100 4.340 0.055 0.000 0.204 606 Q C 1.958 177.831 176.000 -0.211 0.000 0.975 606 Q CA 2.483 58.101 55.803 -0.309 0.000 0.866 606 Q CB -1.114 27.443 28.738 -0.302 0.000 0.915 606 Q HN 0.858 nan 8.270 nan 0.000 0.440 607 H N 0.716 119.773 119.070 -0.022 0.000 2.423 607 H HA 0.082 4.671 4.556 0.055 0.000 0.297 607 H C 2.227 177.550 175.328 -0.008 0.000 1.075 607 H CA 1.060 57.099 56.048 -0.015 0.000 1.342 607 H CB 0.158 29.922 29.762 0.003 0.000 1.395 607 H HN 0.105 nan 8.280 nan 0.000 0.530 608 L N 0.207 121.498 121.223 0.113 0.000 2.109 608 L HA -0.114 4.259 4.340 0.055 0.000 0.207 608 L C 2.093 179.021 176.870 0.096 0.000 1.086 608 L CA 0.654 55.590 54.840 0.160 0.000 0.760 608 L CB -0.301 41.924 42.059 0.277 0.000 0.910 608 L HN 0.296 nan 8.230 nan 0.000 0.437 609 L N 0.083 121.201 121.223 -0.175 0.000 2.046 609 L HA -0.215 4.158 4.340 0.055 0.000 0.208 609 L C 2.716 179.468 176.870 -0.197 0.000 1.077 609 L CA 1.139 55.731 54.840 -0.413 0.000 0.747 609 L CB -0.426 41.216 42.059 -0.696 0.000 0.896 609 L HN 0.188 nan 8.230 nan 0.000 0.432 610 K N 0.688 121.015 120.400 -0.122 0.000 2.057 610 K HA -0.215 4.138 4.320 0.055 0.000 0.207 610 K C 2.227 178.841 176.600 0.023 0.000 1.049 610 K CA 1.428 57.693 56.287 -0.037 0.000 0.931 610 K CB -0.255 32.251 32.500 0.009 0.000 0.714 610 K HN 0.037 nan 8.250 nan 0.000 0.440 611 R N 0.247 120.776 120.500 0.048 0.000 2.091 611 R HA -0.132 4.241 4.340 0.055 0.000 0.238 611 R C 0.299 176.649 176.300 0.084 0.000 1.136 611 R CA 2.071 58.215 56.100 0.073 0.000 0.959 611 R CB -0.244 30.110 30.300 0.090 0.000 0.856 611 R HN 0.218 nan 8.270 nan 0.000 0.437 612 D N 0.268 120.725 120.400 0.095 0.000 2.336 612 D HA -0.014 4.659 4.640 0.055 0.000 0.228 612 D C 1.388 177.726 176.300 0.063 0.000 1.120 612 D CA 0.055 54.130 54.000 0.125 0.000 0.839 612 D CB 0.104 41.047 40.800 0.237 0.000 0.932 612 D HN 0.426 nan 8.370 nan 0.000 0.509 613 R N 0.987 121.486 120.500 -0.001 0.000 2.113 613 R HA -0.200 4.173 4.340 0.055 0.000 0.244 613 R C 1.725 177.778 176.300 -0.410 0.000 1.142 613 R CA 1.059 57.081 56.100 -0.129 0.000 0.953 613 R CB -0.514 29.774 30.300 -0.020 0.000 0.860 613 R HN 0.036 nan 8.270 nan 0.000 0.438 614 E N 0.923 120.928 120.200 -0.326 0.000 2.058 614 E HA -0.257 4.126 4.350 0.055 0.000 0.194 614 E C 1.915 178.472 176.600 -0.072 0.000 0.997 614 E CA 1.866 58.046 56.400 -0.366 0.000 0.801 614 E CB -0.331 29.438 29.700 0.114 0.000 0.746 614 E HN 0.575 nan 8.360 nan 0.000 0.450 615 H N 0.390 119.440 119.070 -0.034 0.000 2.389 615 H HA 0.028 4.617 4.556 0.054 0.000 0.299 615 H C 2.280 177.625 175.328 0.028 0.000 1.081 615 H CA 1.632 57.694 56.048 0.024 0.000 1.345 615 H CB -0.283 29.511 29.762 0.053 0.000 1.393 615 H HN 0.098 nan 8.280 nan 0.000 0.520 616 L N -0.767 120.448 121.223 -0.015 0.000 2.046 616 L HA -0.198 4.175 4.340 0.055 0.000 0.208 616 L C 2.546 179.400 176.870 -0.026 0.000 1.077 616 L CA 1.261 56.086 54.840 -0.026 0.000 0.747 616 L CB -0.667 41.442 42.059 0.084 0.000 0.896 616 L HN 0.520 nan 8.230 nan 0.000 0.432 617 W N 2.174 123.340 121.300 -0.223 0.000 2.363 617 W HA -0.255 4.438 4.660 0.055 0.000 0.296 617 W C 2.415 178.890 176.519 -0.072 0.000 1.212 617 W CA 1.795 59.027 57.345 -0.189 0.000 1.260 617 W CB -0.033 29.169 29.460 -0.430 0.000 1.131 617 W HN 0.183 nan 8.180 nan 0.000 0.530 618 K N 0.663 120.977 120.400 -0.143 0.000 2.026 618 K HA -0.210 4.143 4.320 0.055 0.000 0.208 618 K C 2.243 178.701 176.600 -0.238 0.000 1.048 618 K CA 1.812 57.997 56.287 -0.170 0.000 0.929 618 K CB -0.609 31.864 32.500 -0.045 0.000 0.713 618 K HN 0.221 nan 8.250 nan 0.000 0.439 619 L N 0.709 121.772 121.223 -0.266 0.000 2.093 619 L HA -0.146 4.227 4.340 0.055 0.000 0.208 619 L C 2.383 179.141 176.870 -0.186 0.000 1.085 619 L CA 0.932 55.641 54.840 -0.219 0.000 0.755 619 L CB -0.272 41.650 42.059 -0.228 0.000 0.904 619 L HN 0.228 nan 8.230 nan 0.000 0.435 620 I N -1.170 119.270 120.570 -0.216 0.000 2.235 620 I HA -0.263 3.940 4.170 0.055 0.000 0.241 620 I C 2.573 178.532 176.117 -0.264 0.000 1.085 620 I CA 1.180 62.361 61.300 -0.198 0.000 1.378 620 I CB -0.270 37.653 38.000 -0.130 0.000 1.076 620 I HN 0.217 nan 8.210 nan 0.000 0.415 621 H N 0.627 119.292 119.070 -0.675 0.000 2.403 621 H HA -0.010 4.579 4.556 0.055 0.000 0.298 621 H C 1.904 177.014 175.328 -0.364 0.000 1.059 621 H CA 1.570 57.204 56.048 -0.689 0.000 1.363 621 H CB 0.358 29.215 29.762 -1.508 0.000 1.410 621 H HN 0.273 nan 8.280 nan 0.000 0.528 622 E N -1.607 118.407 120.200 -0.309 0.000 2.290 622 E HA 0.127 4.510 4.350 0.055 0.000 0.197 622 E C 1.777 178.285 176.600 -0.152 0.000 0.948 622 E CA 0.463 56.740 56.400 -0.206 0.000 0.895 622 E CB 0.606 30.246 29.700 -0.100 0.000 0.865 622 E HN 0.456 nan 8.360 nan 0.000 0.486 623 G N 0.216 108.929 108.800 -0.146 0.000 3.088 623 G HA2 0.184 4.177 3.960 0.055 0.000 0.217 623 G HA3 0.184 4.177 3.960 0.055 0.000 0.217 623 G C 1.037 175.890 174.900 -0.078 0.000 1.159 623 G CA 0.169 45.211 45.100 -0.098 0.000 0.760 623 G HN 0.310 nan 8.290 nan 0.000 0.550 624 G N -0.108 108.631 108.800 -0.101 0.000 2.305 624 G HA2 0.088 4.081 3.960 0.055 0.000 0.287 624 G HA3 0.088 4.081 3.960 0.055 0.000 0.287 624 G C 0.600 175.510 174.900 0.018 0.000 1.036 624 G CA 0.397 45.463 45.100 -0.058 0.000 0.887 624 G HN 1.293 nan 8.290 nan 0.000 0.505 625 A N -0.462 122.345 122.820 -0.023 0.000 2.466 625 A HA 0.573 4.926 4.320 0.055 0.000 0.238 625 A C 0.309 177.928 177.584 0.058 0.000 1.074 625 A CA 0.143 52.196 52.037 0.026 0.000 0.774 625 A CB 0.295 19.272 19.000 -0.039 0.000 1.015 625 A HN 0.628 nan 8.150 nan 0.000 0.498 626 H N 0.004 118.995 119.070 -0.132 0.000 2.476 626 H HA 0.539 5.128 4.556 0.055 0.000 0.328 626 H C -0.393 174.708 175.328 -0.379 0.000 1.073 626 H CA -0.330 55.556 56.048 -0.270 0.000 1.229 626 H CB 0.968 30.598 29.762 -0.220 0.000 1.432 626 H HN 0.499 nan 8.280 nan 0.000 0.477 627 I N 3.930 124.178 120.570 -0.537 0.000 2.385 627 I HA 0.239 4.442 4.170 0.055 0.000 0.294 627 I C -0.778 174.890 176.117 -0.748 0.000 0.988 627 I CA -0.528 60.404 61.300 -0.613 0.000 1.265 627 I CB 0.749 38.131 38.000 -1.029 0.000 1.388 627 I HN 0.482 nan 8.210 nan 0.000 0.480 628 Y N 4.390 124.608 120.300 -0.136 0.000 2.406 628 Y HA 0.593 5.178 4.550 0.058 0.000 0.340 628 Y C -0.490 175.596 175.900 0.310 0.000 0.975 628 Y CA -0.951 57.241 58.100 0.154 0.000 1.056 628 Y CB 2.025 40.699 38.460 0.356 0.000 1.210 628 Y HN 0.099 nan 8.280 nan 0.000 0.448 629 V N 2.878 123.141 119.914 0.581 0.000 2.531 629 V HA 0.911 5.064 4.120 0.055 0.000 0.301 629 V C -0.543 175.791 176.094 0.401 0.000 1.034 629 V CA -0.694 61.870 62.300 0.439 0.000 0.865 629 V CB 1.427 33.415 31.823 0.275 0.000 0.995 629 V HN 0.881 nan 8.190 nan 0.000 0.424 630 A N 3.181 126.184 122.820 0.304 0.000 2.498 630 A HA 1.055 5.408 4.320 0.055 0.000 0.298 630 A C 0.259 177.716 177.584 -0.212 0.000 1.075 630 A CA 0.086 52.089 52.037 -0.056 0.000 0.714 630 A CB 1.920 20.705 19.000 -0.358 0.000 1.299 630 A HN 2.099 nan 8.150 nan 0.000 0.407 631 G N 0.529 108.922 108.800 -0.679 0.000 2.408 631 G HA2 0.169 4.162 3.960 0.055 0.000 0.204 631 G HA3 0.169 4.162 3.960 0.055 0.000 0.204 631 G C -0.514 173.760 174.900 -1.044 0.000 1.186 631 G CA 0.148 44.658 45.100 -0.983 0.000 1.139 631 G HN 1.359 nan 8.290 nan 0.000 0.563 632 D N 1.651 121.662 120.400 -0.648 0.000 2.451 632 D HA 0.527 5.200 4.640 0.055 0.000 0.254 632 D C 1.282 177.354 176.300 -0.380 0.000 1.204 632 D CA 1.321 55.028 54.000 -0.490 0.000 0.896 632 D CB 0.922 41.526 40.800 -0.327 0.000 1.136 632 D HN 1.052 nan 8.370 nan 0.000 0.499 633 A N 5.053 127.660 122.820 -0.355 0.000 2.081 633 A HA -0.013 4.340 4.320 0.055 0.000 0.214 633 A C 2.123 179.546 177.584 -0.268 0.000 1.158 633 A CA 0.411 52.272 52.037 -0.294 0.000 0.724 633 A CB 0.030 18.860 19.000 -0.282 0.000 0.826 633 A HN 0.613 nan 8.150 nan 0.000 0.463 634 R N -0.328 120.041 120.500 -0.218 0.000 2.062 634 R HA -0.076 4.297 4.340 0.055 0.000 0.231 634 R C 1.291 177.496 176.300 -0.158 0.000 1.136 634 R CA 1.889 57.886 56.100 -0.172 0.000 0.948 634 R CB -0.226 29.999 30.300 -0.125 0.000 0.845 634 R HN 0.583 nan 8.270 nan 0.000 0.430 635 N N -1.061 117.540 118.700 -0.165 0.000 2.612 635 N HA 0.034 4.807 4.740 0.055 0.000 0.224 635 N C 1.494 176.899 175.510 -0.174 0.000 1.051 635 N CA 0.023 52.983 53.050 -0.150 0.000 0.889 635 N CB -0.112 38.294 38.487 -0.135 0.000 1.449 635 N HN -0.064 nan 8.380 nan 0.000 0.442 636 M N 1.664 121.132 119.600 -0.219 0.000 2.073 636 M HA -0.041 4.472 4.480 0.055 0.000 0.258 636 M C 1.809 178.006 176.300 -0.172 0.000 1.070 636 M CA 1.811 56.970 55.300 -0.236 0.000 1.103 636 M CB -0.714 31.723 32.600 -0.271 0.000 1.321 636 M HN 0.209 nan 8.290 nan 0.000 0.405 637 A N 0.751 123.477 122.820 -0.158 0.000 1.908 637 A HA -0.207 4.146 4.320 0.055 0.000 0.218 637 A C 2.079 179.612 177.584 -0.084 0.000 1.181 637 A CA 1.885 53.864 52.037 -0.096 0.000 0.627 637 A CB -0.579 18.351 19.000 -0.116 0.000 0.818 637 A HN 0.525 nan 8.150 nan 0.000 0.445 638 K N -0.006 120.322 120.400 -0.119 0.000 2.057 638 K HA -0.106 4.247 4.320 0.055 0.000 0.206 638 K C 1.500 178.038 176.600 -0.103 0.000 1.050 638 K CA 1.410 57.632 56.287 -0.108 0.000 0.935 638 K CB -0.611 31.828 32.500 -0.101 0.000 0.715 638 K HN 0.473 nan 8.250 nan 0.000 0.439 639 D N 0.824 121.160 120.400 -0.106 0.000 2.117 639 D HA -0.110 4.563 4.640 0.055 0.000 0.197 639 D C 2.069 178.290 176.300 -0.132 0.000 0.987 639 D CA 0.730 54.669 54.000 -0.103 0.000 0.829 639 D CB -0.211 40.525 40.800 -0.106 0.000 0.961 639 D HN -0.115 nan 8.370 nan 0.000 0.460 640 V N 0.829 120.663 119.914 -0.132 0.000 2.343 640 V HA -0.259 3.894 4.120 0.055 0.000 0.247 640 V C 2.618 178.675 176.094 -0.062 0.000 1.051 640 V CA 1.704 63.918 62.300 -0.143 0.000 1.036 640 V CB -0.516 31.274 31.823 -0.054 0.000 0.654 640 V HN 0.202 nan 8.190 nan 0.000 0.451 641 Q N 0.029 119.815 119.800 -0.024 0.000 2.061 641 Q HA -0.246 4.128 4.340 0.055 0.000 0.204 641 Q C 2.176 177.859 176.000 -0.527 0.000 0.984 641 Q CA 2.001 57.714 55.803 -0.150 0.000 0.846 641 Q CB -0.114 28.451 28.738 -0.287 0.000 0.902 641 Q HN 0.629 nan 8.270 nan 0.000 0.421 642 N N -0.450 118.029 118.700 -0.368 0.000 2.166 642 N HA -0.116 4.657 4.740 0.055 0.000 0.186 642 N C 1.656 177.142 175.510 -0.041 0.000 1.019 642 N CA 1.768 54.713 53.050 -0.174 0.000 0.856 642 N CB -0.483 38.011 38.487 0.013 0.000 0.993 642 N HN 0.247 nan 8.380 nan 0.000 0.426 643 T N 0.349 114.830 114.554 -0.121 0.000 2.821 643 T HA 0.006 4.389 4.350 0.055 0.000 0.267 643 T C 1.720 176.356 174.700 -0.107 0.000 1.046 643 T CA 0.683 62.699 62.100 -0.141 0.000 1.139 643 T CB -0.303 68.391 68.868 -0.289 0.000 0.871 643 T HN 0.198 nan 8.240 nan 0.000 0.454 644 F N -0.034 119.894 119.950 -0.037 0.000 2.234 644 F HA -0.018 4.542 4.527 0.054 0.000 0.299 644 F C 2.085 177.977 175.800 0.153 0.000 1.087 644 F CA 0.860 58.888 58.000 0.046 0.000 1.340 644 F CB -0.397 38.661 39.000 0.095 0.000 1.031 644 F HN 0.257 nan 8.300 nan 0.000 0.500 645 Y N 0.360 120.814 120.300 0.257 0.000 2.097 645 Y HA -0.313 4.271 4.550 0.056 0.000 0.282 645 Y C 2.324 178.308 175.900 0.140 0.000 1.152 645 Y CA 0.608 58.806 58.100 0.162 0.000 1.136 645 Y CB -0.384 38.178 38.460 0.171 0.000 0.975 645 Y HN -0.007 nan 8.280 nan 0.000 0.498 646 D N 0.442 121.026 120.400 0.307 0.000 2.123 646 D HA -0.184 4.489 4.640 0.055 0.000 0.196 646 D C 2.060 178.439 176.300 0.132 0.000 0.992 646 D CA 1.336 55.444 54.000 0.179 0.000 0.833 646 D CB -0.389 40.479 40.800 0.113 0.000 0.954 646 D HN 0.379 nan 8.370 nan 0.000 0.455 647 I N 0.519 121.179 120.570 0.150 0.000 2.179 647 I HA -0.237 3.966 4.170 0.055 0.000 0.242 647 I C 2.439 178.618 176.117 0.103 0.000 1.088 647 I CA 0.702 62.100 61.300 0.163 0.000 1.357 647 I CB -0.229 37.866 38.000 0.159 0.000 1.051 647 I HN -0.104 nan 8.210 nan 0.000 0.409 648 V N 1.106 121.076 119.914 0.094 0.000 2.343 648 V HA -0.290 3.863 4.120 0.055 0.000 0.247 648 V C 2.720 178.649 176.094 -0.276 0.000 1.051 648 V CA 1.945 64.168 62.300 -0.128 0.000 1.036 648 V CB -1.105 30.692 31.823 -0.043 0.000 0.654 648 V HN 0.502 nan 8.190 nan 0.000 0.451 649 A N -0.386 122.380 122.820 -0.091 0.000 1.933 649 A HA -0.276 4.077 4.320 0.055 0.000 0.218 649 A C 2.313 179.790 177.584 -0.179 0.000 1.175 649 A CA 2.081 54.059 52.037 -0.097 0.000 0.628 649 A CB -0.416 18.596 19.000 0.020 0.000 0.814 649 A HN 0.660 nan 8.150 nan 0.000 0.444 650 E N -1.412 118.685 120.200 -0.172 0.000 2.051 650 E HA -0.094 4.289 4.350 0.055 0.000 0.189 650 E C 1.298 177.547 176.600 -0.585 0.000 0.979 650 E CA 0.932 57.146 56.400 -0.310 0.000 0.803 650 E CB -0.147 29.400 29.700 -0.255 0.000 0.761 650 E HN 0.575 nan 8.360 nan 0.000 0.451 651 F N 0.418 119.936 119.950 -0.720 0.000 2.789 651 F HA 0.251 4.812 4.527 0.056 0.000 0.300 651 F C 1.968 177.010 175.800 -1.263 0.000 1.132 651 F CA 0.528 57.869 58.000 -1.098 0.000 1.404 651 F CB -0.352 37.636 39.000 -1.687 0.000 1.114 651 F HN 0.117 nan 8.300 nan 0.000 0.584 652 G N 0.961 109.204 108.800 -0.927 0.000 2.639 652 G HA2 -0.170 3.823 3.960 0.055 0.000 0.216 652 G HA3 -0.170 3.823 3.960 0.055 0.000 0.216 652 G C -1.462 173.278 174.900 -0.266 0.000 1.267 652 G CA 0.494 45.269 45.100 -0.543 0.000 0.801 652 G HN 0.182 nan 8.290 nan 0.000 0.592 653 P HA 0.537 nan 4.420 nan 0.000 0.280 653 P C -0.188 177.030 177.300 -0.136 0.000 1.272 653 P CA -0.382 62.579 63.100 -0.231 0.000 0.819 653 P CB 1.437 33.017 31.700 -0.200 0.000 1.122 654 M N -2.475 117.054 119.600 -0.119 0.000 2.755 654 M HA 0.448 4.961 4.480 0.055 0.000 0.276 654 M C -1.266 175.006 176.300 -0.048 0.000 1.129 654 M CA -1.006 54.257 55.300 -0.061 0.000 0.832 654 M CB 1.573 34.152 32.600 -0.034 0.000 1.700 654 M HN -0.037 nan 8.290 nan 0.000 0.518 655 E N 1.072 121.257 120.200 -0.025 0.000 2.408 655 E HA 0.044 4.427 4.350 0.055 0.000 0.259 655 E C 0.443 177.049 176.600 0.009 0.000 1.110 655 E CA 0.286 56.685 56.400 -0.002 0.000 0.929 655 E CB 0.536 30.237 29.700 0.002 0.000 0.971 655 E HN 0.881 nan 8.360 nan 0.000 0.438 656 H N 2.083 121.118 119.070 -0.059 0.000 2.289 656 H HA -0.167 4.422 4.556 0.055 0.000 0.294 656 H C 1.564 176.818 175.328 -0.123 0.000 1.095 656 H CA 2.901 58.901 56.048 -0.080 0.000 1.256 656 H CB -0.096 29.626 29.762 -0.067 0.000 1.359 656 H HN 0.446 nan 8.280 nan 0.000 0.487 657 T N 0.222 114.702 114.554 -0.122 0.000 2.685 657 T HA -0.214 4.169 4.350 0.055 0.000 0.268 657 T C 1.889 176.475 174.700 -0.190 0.000 1.034 657 T CA 1.847 63.836 62.100 -0.184 0.000 1.149 657 T CB -0.207 68.623 68.868 -0.064 0.000 0.860 657 T HN 0.387 nan 8.240 nan 0.000 0.449 658 Q N 0.408 120.142 119.800 -0.110 0.000 2.172 658 Q HA 0.285 4.658 4.340 0.055 0.000 0.200 658 Q C 2.465 178.444 176.000 -0.035 0.000 0.964 658 Q CA 1.182 56.956 55.803 -0.047 0.000 0.855 658 Q CB -0.618 28.120 28.738 0.000 0.000 0.918 658 Q HN 0.560 nan 8.270 nan 0.000 0.444 659 A N -0.196 122.556 122.820 -0.113 0.000 1.930 659 A HA -0.122 4.231 4.320 0.055 0.000 0.217 659 A C 2.232 179.744 177.584 -0.121 0.000 1.175 659 A CA 1.386 53.380 52.037 -0.071 0.000 0.627 659 A CB -0.701 18.255 19.000 -0.074 0.000 0.815 659 A HN 0.214 nan 8.150 nan 0.000 0.443 660 V N 0.752 120.364 119.914 -0.504 0.000 2.295 660 V HA -0.269 3.884 4.120 0.055 0.000 0.246 660 V C 2.216 178.184 176.094 -0.211 0.000 1.049 660 V CA 2.370 64.233 62.300 -0.730 0.000 1.024 660 V CB -0.866 30.423 31.823 -0.890 0.000 0.648 660 V HN 0.495 nan 8.190 nan 0.000 0.447 661 D N -1.081 119.241 120.400 -0.129 0.000 2.123 661 D HA -0.214 4.460 4.640 0.055 0.000 0.196 661 D C 1.934 178.271 176.300 0.061 0.000 0.992 661 D CA 1.629 55.612 54.000 -0.028 0.000 0.833 661 D CB -0.393 40.398 40.800 -0.015 0.000 0.954 661 D HN 0.562 nan 8.370 nan 0.000 0.455 662 Y N 1.534 121.830 120.300 -0.008 0.000 2.128 662 Y HA -0.239 4.344 4.550 0.055 0.000 0.284 662 Y C 2.244 178.182 175.900 0.063 0.000 1.154 662 Y CA 1.201 59.334 58.100 0.055 0.000 1.149 662 Y CB -0.421 38.111 38.460 0.120 0.000 0.976 662 Y HN -0.185 nan 8.280 nan 0.000 0.505 663 V N 0.582 120.737 119.914 0.401 0.000 2.427 663 V HA -0.279 3.874 4.120 0.055 0.000 0.248 663 V C 2.202 178.325 176.094 0.050 0.000 1.051 663 V CA 2.196 64.669 62.300 0.288 0.000 1.048 663 V CB -0.542 31.519 31.823 0.397 0.000 0.666 663 V HN 0.327 nan 8.190 nan 0.000 0.456 664 K N 0.079 120.500 120.400 0.035 0.000 2.211 664 K HA -0.196 4.157 4.320 0.055 0.000 0.203 664 K C 2.207 178.781 176.600 -0.043 0.000 1.050 664 K CA 1.192 57.456 56.287 -0.038 0.000 0.945 664 K CB -0.119 32.362 32.500 -0.032 0.000 0.732 664 K HN 0.398 nan 8.250 nan 0.000 0.451 665 K N 1.439 121.810 120.400 -0.048 0.000 2.062 665 K HA -0.058 4.295 4.320 0.055 0.000 0.205 665 K C 1.993 178.529 176.600 -0.106 0.000 1.051 665 K CA 0.659 56.894 56.287 -0.087 0.000 0.941 665 K CB 0.034 32.448 32.500 -0.145 0.000 0.719 665 K HN 0.020 nan 8.250 nan 0.000 0.440 666 L N 0.727 121.885 121.223 -0.107 0.000 2.043 666 L HA -0.237 4.136 4.340 0.055 0.000 0.212 666 L C 2.615 179.447 176.870 -0.064 0.000 1.075 666 L CA 1.478 56.260 54.840 -0.097 0.000 0.752 666 L CB -0.420 41.638 42.059 -0.002 0.000 0.891 666 L HN 0.321 nan 8.230 nan 0.000 0.432 667 M N -0.641 118.933 119.600 -0.043 0.000 2.117 667 M HA -0.172 4.341 4.480 0.055 0.000 0.262 667 M C 2.447 178.743 176.300 -0.007 0.000 1.065 667 M CA 2.346 57.635 55.300 -0.019 0.000 1.114 667 M CB -0.803 31.754 32.600 -0.071 0.000 1.361 667 M HN 0.439 nan 8.290 nan 0.000 0.408 668 T N -1.779 112.766 114.554 -0.016 0.000 2.867 668 T HA -0.043 4.340 4.350 0.055 0.000 0.268 668 T C 1.562 176.250 174.700 -0.020 0.000 1.057 668 T CA 0.750 62.848 62.100 -0.003 0.000 1.136 668 T CB -0.156 68.709 68.868 -0.005 0.000 0.874 668 T HN 0.114 nan 8.240 nan 0.000 0.466 669 K N 1.320 121.688 120.400 -0.054 0.000 2.476 669 K HA 0.328 4.681 4.320 0.055 0.000 0.196 669 K C 1.511 178.064 176.600 -0.078 0.000 1.025 669 K CA 0.384 56.631 56.287 -0.066 0.000 1.138 669 K CB -0.454 31.985 32.500 -0.102 0.000 0.860 669 K HN 0.625 nan 8.250 nan 0.000 0.515 670 G N 2.012 110.773 108.800 -0.065 0.000 2.179 670 G HA2 -0.339 3.654 3.960 0.055 0.000 0.257 670 G HA3 -0.339 3.654 3.960 0.055 0.000 0.257 670 G C 0.631 175.364 174.900 -0.278 0.000 1.010 670 G CA 0.368 45.424 45.100 -0.073 0.000 0.736 670 G HN 0.425 nan 8.290 nan 0.000 0.513 671 R N -1.235 119.042 120.500 -0.371 0.000 2.472 671 R HA 0.323 4.696 4.340 0.055 0.000 0.279 671 R C -0.073 175.974 176.300 -0.421 0.000 0.953 671 R CA -0.098 55.601 56.100 -0.669 0.000 1.088 671 R CB 0.777 30.732 30.300 -0.575 0.000 1.197 671 R HN 0.491 nan 8.270 nan 0.000 0.536 672 Y N 0.737 120.814 120.300 -0.371 0.000 2.359 672 Y HA 0.268 4.852 4.550 0.056 0.000 0.336 672 Y C -1.174 174.625 175.900 -0.169 0.000 1.098 672 Y CA -0.634 57.287 58.100 -0.298 0.000 1.272 672 Y CB 1.363 39.688 38.460 -0.224 0.000 1.112 672 Y HN -0.128 nan 8.280 nan 0.000 0.481 673 S N 5.614 121.332 115.700 0.030 0.000 2.578 673 S HA 0.722 5.225 4.470 0.055 0.000 0.301 673 S C -0.986 173.940 174.600 0.544 0.000 1.091 673 S CA -0.764 57.586 58.200 0.250 0.000 1.032 673 S CB 1.842 65.118 63.200 0.126 0.000 1.064 673 S HN 0.571 nan 8.310 nan 0.000 0.508 674 L N 2.180 123.752 121.223 0.582 0.000 2.354 674 L HA 0.626 4.999 4.340 0.055 0.000 0.269 674 L C -0.274 176.737 176.870 0.234 0.000 1.005 674 L CA -0.646 54.467 54.840 0.455 0.000 0.819 674 L CB 1.476 43.693 42.059 0.264 0.000 1.311 674 L HN 0.533 nan 8.230 nan 0.000 0.423 675 N N 2.122 120.760 118.700 -0.104 0.000 2.697 675 N HA 0.295 5.068 4.740 0.055 0.000 0.253 675 N C -1.348 174.141 175.510 -0.036 0.000 1.604 675 N CA -0.077 52.770 53.050 -0.339 0.000 0.772 675 N CB 1.074 38.778 38.487 -1.305 0.000 1.267 675 N HN 0.402 nan 8.380 nan 0.000 0.510 676 V N -0.740 119.197 119.914 0.038 0.000 3.019 676 V HA 1.001 5.154 4.120 0.055 0.000 0.317 676 V C -0.532 175.658 176.094 0.159 0.000 1.094 676 V CA -0.662 61.578 62.300 -0.101 0.000 1.000 676 V CB 1.646 33.356 31.823 -0.189 0.000 1.060 676 V HN 0.356 nan 8.190 nan 0.000 0.443 677 W N 0.755 122.014 121.300 -0.068 0.000 2.959 677 W HA 0.866 5.558 4.660 0.055 0.000 0.358 677 W C -0.699 175.793 176.519 -0.045 0.000 1.228 677 W CA -0.123 57.191 57.345 -0.053 0.000 1.183 677 W CB 0.440 29.850 29.460 -0.084 0.000 1.467 677 W HN 0.967 nan 8.180 nan 0.000 0.578 678 S N 0.000 115.840 115.700 0.233 0.000 2.498 678 S HA 0.000 4.503 4.470 0.055 0.000 0.327 678 S CA 0.000 58.263 58.200 0.105 0.000 1.107 678 S CB 0.000 63.234 63.200 0.056 0.000 0.593 678 S HN 0.000 nan 8.310 nan 0.000 0.517