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 3fju_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSTDTFNYAT YHTLEEIYDF LDLLVAENPH LVSKIQIGNT YEGRPIYVLK DATA SEQUENCE FSTGGSKRPA IWIDTGIHSR EWVTQASGVW FAKKITQDYG QDAAFTAILD DATA SEQUENCE TLDIFLEIVT NPDGFAFTHS TNRMWRKTRS HTAGSLcIGV DPNRNWDAGF DATA SEQUENCE GLSGASSNPc SETYHGKFAN SEVEVKSIVD FVKDHGNIKA FISIHSYSQL DATA SEQUENCE LMYPYGYKTE PVPDQDELDQ LSKAAVTALA SLYGTKFNYG SIIKAIYQAS DATA SEQUENCE GSTIDWTYSQ GIKYSFTFEL RDTGRYGFLL PASQIIPTAK ETWLALLTIM DATA SEQUENCE EHTLNHP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.033 0.000 0.893 2 R CA 0.000 56.120 56.100 0.033 0.000 0.921 2 R CB 0.000 30.322 30.300 0.036 0.000 0.687 3 S N -1.354 114.378 115.700 0.053 0.000 2.720 3 S HA 0.417 4.888 4.470 0.000 0.000 0.287 3 S C 0.804 175.459 174.600 0.091 0.000 1.168 3 S CA -0.108 58.116 58.200 0.041 0.000 0.832 3 S CB 1.470 64.689 63.200 0.032 0.000 1.166 3 S HN 0.661 nan 8.310 nan 0.000 0.493 4 T N -2.036 112.554 114.554 0.061 0.000 3.072 4 T HA 0.032 4.382 4.350 0.000 0.000 0.266 4 T C 0.500 175.368 174.700 0.280 0.000 1.127 4 T CA 1.214 63.410 62.100 0.160 0.000 1.107 4 T CB -0.661 68.245 68.868 0.063 0.000 0.910 4 T HN 0.523 nan 8.240 nan 0.000 0.513 5 D N 1.826 122.333 120.400 0.179 0.000 2.323 5 D HA 0.012 4.653 4.640 0.000 0.000 0.209 5 D C 2.290 178.703 176.300 0.190 0.000 0.973 5 D CA 1.451 55.562 54.000 0.185 0.000 0.874 5 D CB -0.044 40.815 40.800 0.097 0.000 0.930 5 D HN 0.727 nan 8.370 nan 0.000 0.521 6 T N -2.448 112.203 114.554 0.163 0.000 3.037 6 T HA 0.054 4.404 4.350 0.000 0.000 0.251 6 T C 0.749 175.512 174.700 0.105 0.000 1.079 6 T CA -0.524 61.644 62.100 0.114 0.000 1.067 6 T CB -0.390 68.520 68.868 0.071 0.000 0.948 6 T HN -0.072 nan 8.240 nan 0.000 0.496 7 F N 3.737 123.656 119.950 -0.050 0.000 2.607 7 F HA 0.326 4.854 4.527 0.000 0.000 0.374 7 F C 0.445 176.061 175.800 -0.307 0.000 1.104 7 F CA -0.695 57.161 58.000 -0.239 0.000 1.296 7 F CB 0.377 39.136 39.000 -0.401 0.000 1.085 7 F HN 0.045 nan 8.300 nan 0.000 0.584 8 N N 5.548 123.868 118.700 -0.633 0.000 2.469 8 N HA 0.043 4.783 4.740 0.000 0.000 0.239 8 N C -0.059 175.279 175.510 -0.287 0.000 1.053 8 N CA -0.077 52.789 53.050 -0.307 0.000 0.937 8 N CB 0.047 38.401 38.487 -0.222 0.000 1.163 8 N HN 0.589 nan 8.380 nan 0.000 0.509 9 Y N 1.532 121.933 120.300 0.169 0.000 2.561 9 Y HA 0.117 4.667 4.550 0.000 0.000 0.291 9 Y C 1.832 177.775 175.900 0.072 0.000 1.141 9 Y CA 0.551 58.802 58.100 0.251 0.000 1.303 9 Y CB 0.239 38.889 38.460 0.317 0.000 1.015 9 Y HN 0.663 nan 8.280 nan 0.000 0.547 10 A N -0.988 121.885 122.820 0.088 0.000 2.415 10 A HA 0.288 4.608 4.320 0.000 0.000 0.248 10 A C 0.695 178.166 177.584 -0.189 0.000 1.299 10 A CA 0.357 52.366 52.037 -0.047 0.000 0.899 10 A CB -0.145 18.843 19.000 -0.021 0.000 0.997 10 A HN 0.162 nan 8.150 nan 0.000 0.506 11 T N -1.644 112.756 114.554 -0.257 0.000 2.883 11 T HA 0.554 4.904 4.350 0.000 0.000 0.296 11 T C -1.505 172.877 174.700 -0.530 0.000 1.117 11 T CA -0.388 61.474 62.100 -0.397 0.000 1.006 11 T CB 0.633 69.296 68.868 -0.341 0.000 1.191 11 T HN 0.130 nan 8.240 nan 0.000 0.508 12 Y N 2.556 122.700 120.300 -0.260 0.000 2.309 12 Y HA 0.442 4.992 4.550 0.000 0.000 0.327 12 Y C 1.230 176.836 175.900 -0.490 0.000 1.172 12 Y CA -0.251 57.712 58.100 -0.227 0.000 1.280 12 Y CB 0.622 39.076 38.460 -0.010 0.000 1.234 12 Y HN 0.499 nan 8.280 nan 0.000 0.512 13 H N -0.367 118.761 119.070 0.097 0.000 2.797 13 H HA 0.366 4.923 4.556 0.000 0.000 0.362 13 H C -0.184 175.104 175.328 -0.067 0.000 1.183 13 H CA -0.664 55.389 56.048 0.008 0.000 1.197 13 H CB 1.868 31.658 29.762 0.046 0.000 1.835 13 H HN 0.640 nan 8.280 nan 0.000 0.567 14 T N -1.318 113.190 114.554 -0.077 0.000 2.816 14 T HA 0.119 4.469 4.350 0.000 0.000 0.282 14 T C 1.471 176.128 174.700 -0.072 0.000 0.993 14 T CA -0.732 61.093 62.100 -0.457 0.000 0.994 14 T CB 1.005 69.638 68.868 -0.392 0.000 1.025 14 T HN 0.340 nan 8.240 nan 0.000 0.529 15 L N 0.464 121.604 121.223 -0.139 0.000 1.989 15 L HA -0.067 4.273 4.340 0.000 0.000 0.211 15 L C 2.749 179.507 176.870 -0.187 0.000 1.071 15 L CA 1.981 56.789 54.840 -0.053 0.000 0.749 15 L CB -0.956 41.019 42.059 -0.139 0.000 0.890 15 L HN 0.909 nan 8.230 nan 0.000 0.431 16 E N -0.134 119.992 120.200 -0.123 0.000 2.118 16 E HA -0.272 4.078 4.350 0.000 0.000 0.195 16 E C 2.006 178.653 176.600 0.078 0.000 0.992 16 E CA 1.799 58.192 56.400 -0.011 0.000 0.804 16 E CB -0.020 29.675 29.700 -0.007 0.000 0.741 16 E HN 0.693 nan 8.360 nan 0.000 0.458 17 E N 0.111 120.353 120.200 0.070 0.000 2.072 17 E HA -0.131 4.219 4.350 0.000 0.000 0.191 17 E C 2.322 179.047 176.600 0.208 0.000 0.985 17 E CA 1.010 57.489 56.400 0.131 0.000 0.801 17 E CB -0.067 29.711 29.700 0.129 0.000 0.750 17 E HN 0.318 nan 8.360 nan 0.000 0.452 18 I N 0.312 121.006 120.570 0.206 0.000 2.226 18 I HA -0.267 3.903 4.170 0.000 0.000 0.245 18 I C 2.013 178.371 176.117 0.401 0.000 1.100 18 I CA 0.910 62.361 61.300 0.253 0.000 1.374 18 I CB -0.206 37.914 38.000 0.201 0.000 1.057 18 I HN 0.144 nan 8.210 nan 0.000 0.413 19 Y N 1.106 121.500 120.300 0.157 0.000 2.224 19 Y HA -0.244 4.307 4.550 0.000 0.000 0.289 19 Y C 2.373 178.300 175.900 0.044 0.000 1.146 19 Y CA 0.726 58.901 58.100 0.125 0.000 1.182 19 Y CB -1.044 37.528 38.460 0.187 0.000 0.983 19 Y HN 0.248 nan 8.280 nan 0.000 0.524 20 D N -0.636 119.899 120.400 0.225 0.000 2.123 20 D HA -0.205 4.435 4.640 0.000 0.000 0.196 20 D C 2.127 178.457 176.300 0.050 0.000 0.992 20 D CA 1.098 55.165 54.000 0.111 0.000 0.833 20 D CB -0.792 40.080 40.800 0.120 0.000 0.954 20 D HN 0.342 nan 8.370 nan 0.000 0.455 21 F N 1.382 121.296 119.950 -0.060 0.000 2.134 21 F HA -0.134 4.393 4.527 0.000 0.000 0.299 21 F C 2.026 177.707 175.800 -0.199 0.000 1.097 21 F CA 1.076 58.933 58.000 -0.238 0.000 1.264 21 F CB -0.279 38.388 39.000 -0.554 0.000 1.001 21 F HN -0.110 nan 8.300 nan 0.000 0.479 22 L N 0.167 121.281 121.223 -0.182 0.000 2.012 22 L HA -0.256 4.085 4.340 0.000 0.000 0.210 22 L C 2.249 178.879 176.870 -0.399 0.000 1.073 22 L CA 1.710 56.359 54.840 -0.317 0.000 0.748 22 L CB -1.017 40.908 42.059 -0.223 0.000 0.891 22 L HN 0.132 nan 8.230 nan 0.000 0.431 23 D N 0.116 120.336 120.400 -0.300 0.000 2.117 23 D HA -0.128 4.512 4.640 0.000 0.000 0.198 23 D C 2.442 178.584 176.300 -0.264 0.000 0.982 23 D CA 1.107 54.948 54.000 -0.266 0.000 0.828 23 D CB -0.128 40.562 40.800 -0.182 0.000 0.967 23 D HN 0.282 nan 8.370 nan 0.000 0.464 24 L N 0.144 121.201 121.223 -0.276 0.000 2.056 24 L HA -0.149 4.191 4.340 0.000 0.000 0.207 24 L C 2.475 179.146 176.870 -0.332 0.000 1.078 24 L CA 0.416 55.103 54.840 -0.255 0.000 0.749 24 L CB -0.298 41.641 42.059 -0.201 0.000 0.901 24 L HN 0.047 nan 8.230 nan 0.000 0.433 25 L N -0.636 120.267 121.223 -0.533 0.000 2.046 25 L HA -0.181 4.160 4.340 0.000 0.000 0.208 25 L C 2.378 179.043 176.870 -0.342 0.000 1.077 25 L CA 1.464 56.007 54.840 -0.495 0.000 0.747 25 L CB -0.250 41.369 42.059 -0.734 0.000 0.896 25 L HN -0.081 nan 8.230 nan 0.000 0.432 26 V N -0.340 119.364 119.914 -0.348 0.000 2.295 26 V HA -0.296 3.824 4.120 0.000 0.000 0.246 26 V C 2.698 178.647 176.094 -0.243 0.000 1.049 26 V CA 1.682 63.806 62.300 -0.294 0.000 1.024 26 V CB -1.165 30.484 31.823 -0.290 0.000 0.648 26 V HN 0.584 nan 8.190 nan 0.000 0.447 27 A N -0.602 122.086 122.820 -0.219 0.000 1.969 27 A HA -0.214 4.106 4.320 0.000 0.000 0.218 27 A C 2.126 179.613 177.584 -0.163 0.000 1.169 27 A CA 1.737 53.669 52.037 -0.175 0.000 0.635 27 A CB -0.394 18.519 19.000 -0.144 0.000 0.810 27 A HN 0.643 nan 8.150 nan 0.000 0.445 28 E N -0.292 119.809 120.200 -0.164 0.000 2.299 28 E HA -0.006 4.344 4.350 0.000 0.000 0.193 28 E C -0.155 176.369 176.600 -0.126 0.000 0.998 28 E CA 0.442 56.765 56.400 -0.128 0.000 0.851 28 E CB 0.086 29.716 29.700 -0.117 0.000 0.795 28 E HN 0.517 nan 8.360 nan 0.000 0.492 29 N N 0.699 119.302 118.700 -0.163 0.000 2.672 29 N HA 0.088 4.829 4.740 0.000 0.000 0.295 29 N C -2.283 173.090 175.510 -0.228 0.000 1.924 29 N CA -0.675 52.288 53.050 -0.146 0.000 0.851 29 N CB 1.289 39.721 38.487 -0.092 0.000 1.281 29 N HN 0.076 nan 8.380 nan 0.000 0.494 30 P HA -0.068 nan 4.420 nan 0.000 0.226 30 P C 0.534 177.567 177.300 -0.446 0.000 1.153 30 P CA 1.159 63.991 63.100 -0.448 0.000 0.777 30 P CB 0.249 31.627 31.700 -0.536 0.000 0.794 31 H N -1.844 117.192 119.070 -0.056 0.000 2.586 31 H HA 0.232 4.788 4.556 0.000 0.000 0.273 31 H C 1.518 176.807 175.328 -0.064 0.000 0.997 31 H CA -0.045 55.974 56.048 -0.048 0.000 1.177 31 H CB 0.331 30.080 29.762 -0.023 0.000 1.471 31 H HN 0.123 nan 8.280 nan 0.000 0.538 32 L N 0.025 121.233 121.223 -0.025 0.000 2.547 32 L HA 0.246 4.586 4.340 0.000 0.000 0.218 32 L C 0.139 176.926 176.870 -0.138 0.000 1.048 32 L CA 0.474 55.277 54.840 -0.061 0.000 0.859 32 L CB 0.854 42.904 42.059 -0.014 0.000 1.128 32 L HN -0.196 nan 8.230 nan 0.000 0.483 33 V N 0.658 120.444 119.914 -0.213 0.000 2.555 33 V HA 0.714 4.835 4.120 0.000 0.000 0.302 33 V C -0.331 175.565 176.094 -0.329 0.000 1.038 33 V CA -0.177 61.881 62.300 -0.404 0.000 0.887 33 V CB 1.349 32.890 31.823 -0.470 0.000 0.991 33 V HN 0.353 nan 8.190 nan 0.000 0.434 34 S N 2.961 118.454 115.700 -0.345 0.000 2.632 34 S HA 0.745 5.215 4.470 0.000 0.000 0.289 34 S C -0.985 173.470 174.600 -0.243 0.000 1.115 34 S CA -0.989 57.070 58.200 -0.235 0.000 0.889 34 S CB 2.341 65.466 63.200 -0.125 0.000 1.116 34 S HN 0.684 nan 8.310 nan 0.000 0.486 35 K N 1.343 121.624 120.400 -0.198 0.000 2.307 35 K HA 0.585 4.905 4.320 0.000 0.000 0.263 35 K C -1.491 175.065 176.600 -0.074 0.000 0.973 35 K CA -0.673 55.493 56.287 -0.203 0.000 0.846 35 K CB 0.629 32.917 32.500 -0.354 0.000 1.100 35 K HN 0.729 nan 8.250 nan 0.000 0.438 36 I N 3.865 124.446 120.570 0.017 0.000 2.362 36 I HA 0.160 4.330 4.170 0.000 0.000 0.289 36 I C -0.150 176.071 176.117 0.173 0.000 0.994 36 I CA -0.795 60.573 61.300 0.113 0.000 1.158 36 I CB 1.855 39.962 38.000 0.178 0.000 1.315 36 I HN 0.570 nan 8.210 nan 0.000 0.451 37 Q N 6.429 126.350 119.800 0.202 0.000 2.314 37 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 37 Q C 0.645 176.709 176.000 0.107 0.000 0.975 37 Q CA -0.283 55.624 55.803 0.173 0.000 0.933 37 Q CB 1.001 29.831 28.738 0.153 0.000 1.195 37 Q HN 0.829 nan 8.270 nan 0.000 0.426 38 I N 0.676 121.289 120.570 0.071 0.000 3.860 38 I HA 0.517 4.687 4.170 0.000 0.000 0.319 38 I C 0.640 176.801 176.117 0.073 0.000 1.279 38 I CA 0.101 61.462 61.300 0.101 0.000 1.220 38 I CB 0.494 38.549 38.000 0.091 0.000 1.027 38 I HN 0.577 nan 8.210 nan 0.000 0.428 39 G N 0.625 109.438 108.800 0.021 0.000 2.317 39 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 39 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 39 G C -2.180 172.702 174.900 -0.029 0.000 1.287 39 G CA -0.913 44.192 45.100 0.009 0.000 0.850 39 G HN 0.208 nan 8.290 nan 0.000 0.515 40 N N -0.291 118.399 118.700 -0.015 0.000 2.240 40 N HA 0.694 5.434 4.740 0.000 0.000 0.302 40 N C 0.355 175.871 175.510 0.009 0.000 1.106 40 N CA -0.176 52.863 53.050 -0.020 0.000 0.778 40 N CB 2.161 40.634 38.487 -0.023 0.000 1.431 40 N HN 0.841 nan 8.380 nan 0.000 0.479 41 T N -1.868 112.705 114.554 0.032 0.000 2.698 41 T HA 0.018 4.369 4.350 0.000 0.000 0.295 41 T C 1.067 175.819 174.700 0.087 0.000 1.007 41 T CA -0.052 62.096 62.100 0.081 0.000 0.980 41 T CB 0.258 69.194 68.868 0.113 0.000 1.036 41 T HN 0.485 nan 8.240 nan 0.000 0.526 42 Y N 0.977 121.280 120.300 0.006 0.000 2.151 42 Y HA -0.118 4.432 4.550 0.000 0.000 0.284 42 Y C 2.374 178.259 175.900 -0.024 0.000 1.166 42 Y CA 2.097 60.189 58.100 -0.013 0.000 1.163 42 Y CB -0.252 38.204 38.460 -0.006 0.000 0.974 42 Y HN 0.784 nan 8.280 nan 0.000 0.511 43 E N -1.216 119.047 120.200 0.105 0.000 2.465 43 E HA 0.183 4.533 4.350 0.000 0.000 0.191 43 E C 1.258 177.853 176.600 -0.007 0.000 1.053 43 E CA 0.466 56.881 56.400 0.026 0.000 0.869 43 E CB 0.148 29.907 29.700 0.099 0.000 0.977 43 E HN 0.628 nan 8.360 nan 0.000 0.483 44 G N 2.086 110.879 108.800 -0.011 0.000 2.176 44 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 44 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 44 G C 0.179 175.086 174.900 0.011 0.000 0.986 44 G CA -0.435 44.654 45.100 -0.018 0.000 0.643 44 G HN 0.134 nan 8.290 nan 0.000 0.522 45 R N 0.961 121.484 120.500 0.039 0.000 2.490 45 R HA 0.418 4.758 4.340 0.000 0.000 0.280 45 R C -2.361 173.945 176.300 0.009 0.000 1.077 45 R CA -1.476 54.661 56.100 0.062 0.000 1.065 45 R CB 0.444 30.808 30.300 0.107 0.000 1.003 45 R HN 0.109 nan 8.270 nan 0.000 0.470 46 P HA 0.037 nan 4.420 nan 0.000 0.269 46 P C -0.585 176.463 177.300 -0.420 0.000 1.209 46 P CA 0.331 63.229 63.100 -0.338 0.000 0.776 46 P CB 0.521 31.828 31.700 -0.654 0.000 0.876 47 I N 3.377 123.710 120.570 -0.395 0.000 2.362 47 I HA 0.321 4.491 4.170 0.000 0.000 0.289 47 I C -0.533 175.419 176.117 -0.275 0.000 0.994 47 I CA -0.676 60.492 61.300 -0.219 0.000 1.158 47 I CB 0.776 38.760 38.000 -0.027 0.000 1.315 47 I HN 0.252 nan 8.210 nan 0.000 0.451 48 Y N 5.047 125.313 120.300 -0.055 0.000 2.409 48 Y HA 0.588 5.138 4.550 0.000 0.000 0.343 48 Y C -0.117 175.729 175.900 -0.091 0.000 0.973 48 Y CA -1.105 56.916 58.100 -0.130 0.000 1.064 48 Y CB 2.028 40.306 38.460 -0.304 0.000 1.207 48 Y HN 0.148 nan 8.280 nan 0.000 0.452 49 V N 4.906 124.862 119.914 0.070 0.000 2.495 49 V HA 0.410 4.531 4.120 0.000 0.000 0.298 49 V C -0.283 175.787 176.094 -0.041 0.000 1.031 49 V CA -1.023 61.250 62.300 -0.045 0.000 0.871 49 V CB 1.881 33.604 31.823 -0.167 0.000 0.988 49 V HN 0.589 nan 8.190 nan 0.000 0.432 50 L N 4.494 125.673 121.223 -0.074 0.000 2.305 50 L HA 0.508 4.849 4.340 0.000 0.000 0.281 50 L C 0.187 176.930 176.870 -0.213 0.000 1.085 50 L CA -0.211 54.500 54.840 -0.215 0.000 0.813 50 L CB 1.038 42.924 42.059 -0.288 0.000 1.157 50 L HN 0.578 nan 8.230 nan 0.000 0.436 51 K N 3.371 123.572 120.400 -0.331 0.000 2.235 51 K HA 0.478 4.798 4.320 0.000 0.000 0.266 51 K C -1.508 174.761 176.600 -0.553 0.000 0.980 51 K CA -0.494 55.573 56.287 -0.367 0.000 0.849 51 K CB 0.891 33.301 32.500 -0.150 0.000 1.098 51 K HN 0.232 nan 8.250 nan 0.000 0.445 52 F N 2.101 121.885 119.950 -0.276 0.000 2.402 52 F HA 0.384 4.911 4.527 0.000 0.000 0.355 52 F C 0.232 175.890 175.800 -0.236 0.000 1.123 52 F CA -0.550 57.334 58.000 -0.194 0.000 1.021 52 F CB 2.076 41.013 39.000 -0.105 0.000 1.160 52 F HN 0.358 nan 8.300 nan 0.000 0.451 53 S N 0.639 116.291 115.700 -0.081 0.000 2.543 53 S HA 0.402 4.872 4.470 0.000 0.000 0.271 53 S C 0.265 174.779 174.600 -0.142 0.000 1.148 53 S CA -0.340 57.793 58.200 -0.113 0.000 0.914 53 S CB 1.273 64.420 63.200 -0.088 0.000 1.096 53 S HN 0.733 nan 8.310 nan 0.000 0.471 54 T N 0.690 115.145 114.554 -0.165 0.000 3.086 54 T HA 0.613 4.963 4.350 0.000 0.000 0.250 54 T C 1.026 175.692 174.700 -0.057 0.000 1.074 54 T CA 0.557 62.565 62.100 -0.153 0.000 0.988 54 T CB -0.126 68.624 68.868 -0.197 0.000 0.988 54 T HN 1.495 nan 8.240 nan 0.000 0.530 55 G N -0.548 108.229 108.800 -0.038 0.000 2.302 55 G HA2 0.484 4.444 3.960 0.000 0.000 0.264 55 G HA3 0.484 4.444 3.960 0.000 0.000 0.264 55 G C 0.017 174.920 174.900 0.005 0.000 1.335 55 G CA -0.184 44.911 45.100 -0.010 0.000 0.982 55 G HN 1.518 nan 8.290 nan 0.000 0.473 56 G N -1.492 107.315 108.800 0.011 0.000 2.828 56 G HA2 0.407 4.367 3.960 0.000 0.000 0.463 56 G HA3 0.407 4.367 3.960 0.000 0.000 0.463 56 G C 0.181 175.096 174.900 0.025 0.000 1.394 56 G CA 0.934 46.045 45.100 0.018 0.000 0.862 56 G HN 2.395 nan 8.290 nan 0.000 0.540 57 S N -0.000 115.714 115.700 0.023 0.000 2.552 57 S HA 0.602 5.072 4.470 0.000 0.000 0.314 57 S C 0.521 175.127 174.600 0.009 0.000 1.099 57 S CA 0.468 58.678 58.200 0.017 0.000 1.070 57 S CB 1.030 64.233 63.200 0.005 0.000 0.998 57 S HN 1.341 nan 8.310 nan 0.000 0.474 58 K N 2.362 122.757 120.400 -0.007 0.000 3.156 58 K HA -0.165 4.155 4.320 0.000 0.000 0.266 58 K C -0.102 176.521 176.600 0.039 0.000 0.966 58 K CA 0.563 56.803 56.287 -0.079 0.000 0.719 58 K CB -1.308 31.096 32.500 -0.161 0.000 1.333 58 K HN 0.758 nan 8.250 nan 0.000 0.468 59 R N 0.875 121.444 120.500 0.116 0.000 2.734 59 R HA 0.044 4.384 4.340 0.000 0.000 0.266 59 R C -1.813 174.631 176.300 0.240 0.000 1.044 59 R CA -1.060 55.125 56.100 0.141 0.000 1.128 59 R CB -0.051 30.317 30.300 0.113 0.000 1.010 59 R HN 0.085 nan 8.270 nan 0.000 0.461 60 P HA -0.009 nan 4.420 nan 0.000 0.266 60 P C -1.255 176.201 177.300 0.260 0.000 1.193 60 P CA 0.295 63.533 63.100 0.230 0.000 0.770 60 P CB 0.838 32.633 31.700 0.159 0.000 0.836 61 A N 3.315 126.315 122.820 0.299 0.000 2.539 61 A HA 0.684 5.004 4.320 0.000 0.000 0.296 61 A C -0.933 176.836 177.584 0.308 0.000 1.073 61 A CA -0.694 51.538 52.037 0.324 0.000 0.700 61 A CB 1.294 20.600 19.000 0.511 0.000 1.296 61 A HN 0.349 nan 8.150 nan 0.000 0.405 62 I N 1.617 122.364 120.570 0.295 0.000 2.354 62 I HA 0.290 4.460 4.170 0.000 0.000 0.292 62 I C -0.549 175.793 176.117 0.375 0.000 0.989 62 I CA -0.411 61.062 61.300 0.288 0.000 1.188 62 I CB 1.294 39.397 38.000 0.171 0.000 1.342 62 I HN 0.809 nan 8.210 nan 0.000 0.457 63 W N 8.517 129.907 121.300 0.151 0.000 2.520 63 W HA 0.632 5.292 4.660 0.000 0.000 0.323 63 W C -1.726 174.712 176.519 -0.136 0.000 1.062 63 W CA -0.780 56.572 57.345 0.011 0.000 1.215 63 W CB 1.525 30.843 29.460 -0.237 0.000 1.340 63 W HN 0.332 nan 8.180 nan 0.000 0.516 64 I N 5.386 125.633 120.570 -0.538 0.000 2.533 64 I HA 0.160 4.330 4.170 0.000 0.000 0.290 64 I C -0.916 174.894 176.117 -0.511 0.000 1.056 64 I CA -0.582 60.536 61.300 -0.302 0.000 1.057 64 I CB 2.251 40.195 38.000 -0.093 0.000 1.240 64 I HN 0.350 nan 8.210 nan 0.000 0.423 65 D N 2.944 123.296 120.400 -0.080 0.000 2.481 65 D HA 0.696 5.336 4.640 0.000 0.000 0.244 65 D C -0.589 175.813 176.300 0.171 0.000 1.057 65 D CA -0.512 53.542 54.000 0.089 0.000 0.848 65 D CB 2.025 43.093 40.800 0.447 0.000 1.388 65 D HN 0.505 nan 8.370 nan 0.000 0.475 66 T N -2.263 112.371 114.554 0.134 0.000 2.924 66 T HA 0.597 4.947 4.350 0.000 0.000 0.291 66 T C 1.005 175.753 174.700 0.079 0.000 1.045 66 T CA -0.523 61.653 62.100 0.126 0.000 1.015 66 T CB 1.352 70.295 68.868 0.125 0.000 1.103 66 T HN 1.302 nan 8.240 nan 0.000 0.496 67 G N 0.613 109.450 108.800 0.062 0.000 2.160 67 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 67 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 67 G C 0.655 175.600 174.900 0.076 0.000 1.008 67 G CA 0.350 45.484 45.100 0.057 0.000 0.724 67 G HN 1.010 nan 8.290 nan 0.000 0.514 68 I N -0.420 120.155 120.570 0.009 0.000 2.264 68 I HA -0.042 4.128 4.170 0.000 0.000 0.248 68 I C 1.171 177.296 176.117 0.012 0.000 1.111 68 I CA 1.111 62.415 61.300 0.006 0.000 1.382 68 I CB 0.077 38.056 38.000 -0.035 0.000 1.060 68 I HN 0.459 nan 8.210 nan 0.000 0.418 69 H N -0.430 118.681 119.070 0.068 0.000 2.556 69 H HA 0.148 4.704 4.556 0.000 0.000 0.310 69 H C 1.450 176.870 175.328 0.154 0.000 1.057 69 H CA -0.077 56.033 56.048 0.104 0.000 1.264 69 H CB 1.192 31.015 29.762 0.103 0.000 1.404 69 H HN 0.162 nan 8.280 nan 0.000 0.462 70 S N 3.723 119.634 115.700 0.352 0.000 2.382 70 S HA -0.252 4.218 4.470 0.000 0.000 0.228 70 S C 1.932 176.839 174.600 0.512 0.000 1.027 70 S CA 1.014 59.494 58.200 0.466 0.000 0.991 70 S CB -0.127 63.411 63.200 0.562 0.000 0.823 70 S HN 0.745 nan 8.310 nan 0.000 0.469 71 R N 1.807 122.445 120.500 0.230 0.000 2.328 71 R HA 0.083 4.423 4.340 0.000 0.000 0.207 71 R C 0.195 176.538 176.300 0.073 0.000 1.056 71 R CA 0.966 57.064 56.100 -0.003 0.000 1.016 71 R CB -0.642 29.448 30.300 -0.349 0.000 0.872 71 R HN 0.462 nan 8.270 nan 0.000 0.471 72 E N 0.936 121.309 120.200 0.287 0.000 2.261 72 E HA -0.021 4.329 4.350 0.000 0.000 0.308 72 E C -0.215 176.683 176.600 0.497 0.000 1.400 72 E CA -0.527 56.124 56.400 0.418 0.000 1.542 72 E CB -0.023 29.927 29.700 0.416 0.000 1.369 72 E HN 0.347 nan 8.360 nan 0.000 0.493 73 W N 0.170 121.583 121.300 0.190 0.000 2.331 73 W HA -0.187 4.473 4.660 0.000 0.000 0.291 73 W C 1.991 178.692 176.519 0.303 0.000 1.214 73 W CA 0.408 57.852 57.345 0.165 0.000 1.228 73 W CB -0.773 28.562 29.460 -0.208 0.000 1.135 73 W HN 0.240 nan 8.180 nan 0.000 0.537 74 V N 1.028 121.269 119.914 0.545 0.000 2.759 74 V HA -0.249 3.871 4.120 0.000 0.000 0.256 74 V C 2.363 178.632 176.094 0.292 0.000 1.080 74 V CA 2.627 65.209 62.300 0.469 0.000 1.101 74 V CB -0.709 31.335 31.823 0.368 0.000 0.698 74 V HN 0.341 nan 8.190 nan 0.000 0.477 75 T N -2.194 112.533 114.554 0.288 0.000 2.770 75 T HA -0.233 4.117 4.350 0.000 0.000 0.263 75 T C 1.764 176.528 174.700 0.107 0.000 1.039 75 T CA 1.557 63.777 62.100 0.201 0.000 1.142 75 T CB -0.411 68.592 68.868 0.225 0.000 0.868 75 T HN 0.480 nan 8.240 nan 0.000 0.435 76 Q N 1.692 121.547 119.800 0.090 0.000 2.084 76 Q HA 0.233 4.573 4.340 0.000 0.000 0.202 76 Q C 2.713 178.713 176.000 0.000 0.000 0.978 76 Q CA 1.714 57.497 55.803 -0.033 0.000 0.844 76 Q CB -0.834 27.742 28.738 -0.270 0.000 0.898 76 Q HN 0.733 nan 8.270 nan 0.000 0.426 77 A N 0.021 122.909 122.820 0.112 0.000 1.933 77 A HA -0.191 4.129 4.320 0.000 0.000 0.218 77 A C 2.243 179.804 177.584 -0.037 0.000 1.175 77 A CA 1.775 53.874 52.037 0.102 0.000 0.628 77 A CB -0.603 18.499 19.000 0.170 0.000 0.814 77 A HN 0.305 nan 8.150 nan 0.000 0.444 78 S N -0.417 115.200 115.700 -0.137 0.000 2.383 78 S HA -0.022 4.448 4.470 0.000 0.000 0.227 78 S C 2.076 176.159 174.600 -0.862 0.000 1.026 78 S CA 0.948 58.849 58.200 -0.499 0.000 0.981 78 S CB -0.606 62.291 63.200 -0.506 0.000 0.818 78 S HN 0.764 nan 8.310 nan 0.000 0.472 79 G N 1.530 110.080 108.800 -0.417 0.000 2.440 79 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 79 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 79 G C 1.449 176.288 174.900 -0.102 0.000 1.154 79 G CA 1.024 46.036 45.100 -0.148 0.000 0.767 79 G HN 0.414 nan 8.290 nan 0.000 0.552 80 V N -0.537 119.275 119.914 -0.170 0.000 2.287 80 V HA -0.181 3.939 4.120 0.000 0.000 0.248 80 V C 2.248 178.210 176.094 -0.220 0.000 1.053 80 V CA 1.965 64.043 62.300 -0.369 0.000 1.027 80 V CB -0.579 30.905 31.823 -0.565 0.000 0.646 80 V HN 0.646 nan 8.190 nan 0.000 0.447 81 W N 0.185 121.298 121.300 -0.312 0.000 2.358 81 W HA -0.180 4.480 4.660 0.000 0.000 0.303 81 W C 2.159 178.465 176.519 -0.355 0.000 1.208 81 W CA 1.450 58.600 57.345 -0.325 0.000 1.274 81 W CB -0.280 28.982 29.460 -0.330 0.000 1.138 81 W HN 0.262 nan 8.180 nan 0.000 0.515 82 F N 0.766 120.717 119.950 0.001 0.000 2.126 82 F HA -0.168 4.359 4.527 0.000 0.000 0.299 82 F C 2.528 178.000 175.800 -0.547 0.000 1.096 82 F CA 1.413 59.190 58.000 -0.372 0.000 1.255 82 F CB -1.822 37.124 39.000 -0.090 0.000 0.997 82 F HN -0.008 nan 8.300 nan 0.000 0.479 83 A N -0.022 122.776 122.820 -0.037 0.000 1.877 83 A HA -0.244 4.076 4.320 0.000 0.000 0.216 83 A C 2.236 179.795 177.584 -0.041 0.000 1.186 83 A CA 2.064 54.152 52.037 0.085 0.000 0.620 83 A CB -0.722 18.567 19.000 0.482 0.000 0.822 83 A HN 0.242 nan 8.150 nan 0.000 0.443 84 K N 0.307 120.654 120.400 -0.087 0.000 2.057 84 K HA -0.167 4.153 4.320 0.000 0.000 0.207 84 K C 1.949 178.210 176.600 -0.564 0.000 1.049 84 K CA 2.063 58.198 56.287 -0.253 0.000 0.931 84 K CB -0.257 32.008 32.500 -0.393 0.000 0.714 84 K HN 0.289 nan 8.250 nan 0.000 0.440 85 K N 0.746 120.580 120.400 -0.944 0.000 2.063 85 K HA -0.042 4.278 4.320 0.000 0.000 0.208 85 K C 1.848 177.924 176.600 -0.874 0.000 1.048 85 K CA 1.739 57.330 56.287 -1.160 0.000 0.928 85 K CB -0.404 31.015 32.500 -1.801 0.000 0.713 85 K HN 0.299 nan 8.250 nan 0.000 0.442 86 I N 0.596 120.690 120.570 -0.793 0.000 2.226 86 I HA -0.283 3.887 4.170 0.000 0.000 0.245 86 I C 2.144 178.177 176.117 -0.141 0.000 1.100 86 I CA 1.830 62.803 61.300 -0.545 0.000 1.374 86 I CB -0.607 37.001 38.000 -0.655 0.000 1.057 86 I HN 0.420 nan 8.210 nan 0.000 0.413 87 T N -2.184 112.299 114.554 -0.119 0.000 2.985 87 T HA -0.118 4.232 4.350 0.000 0.000 0.266 87 T C 1.749 176.434 174.700 -0.025 0.000 1.076 87 T CA 0.755 62.869 62.100 0.024 0.000 1.135 87 T CB -0.185 68.697 68.868 0.023 0.000 0.890 87 T HN 0.384 nan 8.240 nan 0.000 0.480 88 Q N 0.521 120.222 119.800 -0.164 0.000 2.083 88 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 88 Q C 1.648 177.589 176.000 -0.100 0.000 0.969 88 Q CA 1.503 57.207 55.803 -0.164 0.000 0.838 88 Q CB -0.017 28.546 28.738 -0.292 0.000 0.900 88 Q HN 0.504 nan 8.270 nan 0.000 0.436 89 D N -0.820 119.510 120.400 -0.117 0.000 2.301 89 D HA -0.044 4.596 4.640 0.000 0.000 0.206 89 D C -0.185 176.247 176.300 0.220 0.000 0.979 89 D CA 0.163 54.156 54.000 -0.011 0.000 0.874 89 D CB 0.043 40.754 40.800 -0.149 0.000 0.968 89 D HN 0.097 nan 8.370 nan 0.000 0.510 90 Y N 0.928 121.386 120.300 0.262 0.000 2.632 90 Y HA 0.299 4.849 4.550 0.000 0.000 0.329 90 Y C 1.541 177.520 175.900 0.131 0.000 1.174 90 Y CA 1.016 59.291 58.100 0.291 0.000 1.469 90 Y CB 0.355 38.971 38.460 0.260 0.000 1.242 90 Y HN 0.210 nan 8.280 nan 0.000 0.540 91 G N 4.153 112.470 108.800 -0.806 0.000 2.217 91 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 91 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 91 G C 0.836 175.602 174.900 -0.224 0.000 0.990 91 G CA 0.557 45.321 45.100 -0.560 0.000 0.627 91 G HN 0.538 nan 8.290 nan 0.000 0.522 92 Q N -0.106 119.621 119.800 -0.122 0.000 2.581 92 Q HA 0.207 4.547 4.340 0.000 0.000 0.222 92 Q C 0.529 176.517 176.000 -0.020 0.000 0.904 92 Q CA 0.894 56.665 55.803 -0.054 0.000 0.923 92 Q CB 0.141 28.860 28.738 -0.031 0.000 1.117 92 Q HN 0.583 nan 8.270 nan 0.000 0.618 93 D N 0.383 120.798 120.400 0.026 0.000 2.313 93 D HA 0.390 5.030 4.640 0.000 0.000 0.239 93 D C 0.782 177.120 176.300 0.063 0.000 1.142 93 D CA 0.228 54.266 54.000 0.063 0.000 0.847 93 D CB 1.266 42.141 40.800 0.125 0.000 1.082 93 D HN 0.156 nan 8.370 nan 0.000 0.480 94 A N 4.012 126.847 122.820 0.026 0.000 1.883 94 A HA -0.137 4.183 4.320 0.000 0.000 0.217 94 A C 2.153 179.752 177.584 0.025 0.000 1.186 94 A CA 1.955 53.995 52.037 0.005 0.000 0.624 94 A CB -0.988 18.010 19.000 -0.004 0.000 0.822 94 A HN 0.697 nan 8.150 nan 0.000 0.444 95 A N -1.568 121.285 122.820 0.056 0.000 1.902 95 A HA -0.034 4.286 4.320 0.000 0.000 0.217 95 A C 2.119 179.755 177.584 0.085 0.000 1.181 95 A CA 1.575 53.645 52.037 0.055 0.000 0.623 95 A CB -0.679 18.355 19.000 0.057 0.000 0.818 95 A HN 0.703 nan 8.150 nan 0.000 0.443 96 F N 1.044 121.015 119.950 0.035 0.000 2.206 96 F HA -0.106 4.422 4.527 0.000 0.000 0.298 96 F C 2.456 178.329 175.800 0.122 0.000 1.090 96 F CA 2.002 60.049 58.000 0.079 0.000 1.323 96 F CB -0.329 38.757 39.000 0.142 0.000 1.028 96 F HN 0.201 nan 8.300 nan 0.000 0.492 97 T N 0.647 115.212 114.554 0.018 0.000 2.699 97 T HA -0.262 4.088 4.350 0.000 0.000 0.268 97 T C 2.180 176.859 174.700 -0.036 0.000 1.036 97 T CA 1.499 63.569 62.100 -0.050 0.000 1.147 97 T CB -0.812 67.950 68.868 -0.177 0.000 0.862 97 T HN 0.393 nan 8.240 nan 0.000 0.446 98 A N 0.941 123.728 122.820 -0.055 0.000 1.933 98 A HA -0.043 4.277 4.320 0.000 0.000 0.218 98 A C 2.285 179.814 177.584 -0.091 0.000 1.175 98 A CA 1.231 53.239 52.037 -0.049 0.000 0.628 98 A CB -0.767 18.212 19.000 -0.036 0.000 0.814 98 A HN 0.548 nan 8.150 nan 0.000 0.444 99 I N -1.245 119.220 120.570 -0.176 0.000 2.142 99 I HA -0.231 3.940 4.170 0.000 0.000 0.240 99 I C 2.284 178.255 176.117 -0.244 0.000 1.078 99 I CA 1.241 62.410 61.300 -0.218 0.000 1.343 99 I CB -0.284 37.548 38.000 -0.281 0.000 1.046 99 I HN 0.293 nan 8.210 nan 0.000 0.405 100 L N 0.420 121.409 121.223 -0.389 0.000 2.465 100 L HA -0.114 4.226 4.340 0.000 0.000 0.224 100 L C 1.559 178.342 176.870 -0.144 0.000 1.145 100 L CA 1.594 56.251 54.840 -0.306 0.000 0.834 100 L CB -0.693 41.095 42.059 -0.452 0.000 0.944 100 L HN 0.151 nan 8.230 nan 0.000 0.451 101 D N -1.706 118.674 120.400 -0.034 0.000 2.317 101 D HA -0.054 4.586 4.640 0.000 0.000 0.211 101 D C 1.655 177.948 176.300 -0.011 0.000 0.966 101 D CA 1.060 55.069 54.000 0.016 0.000 0.876 101 D CB 0.416 41.252 40.800 0.060 0.000 0.927 101 D HN 0.296 nan 8.370 nan 0.000 0.519 102 T N -0.659 113.879 114.554 -0.027 0.000 2.987 102 T HA 0.250 4.600 4.350 0.000 0.000 0.248 102 T C 0.825 175.529 174.700 0.007 0.000 0.997 102 T CA -0.079 62.017 62.100 -0.006 0.000 1.013 102 T CB 1.163 70.028 68.868 -0.005 0.000 1.077 102 T HN -0.075 nan 8.240 nan 0.000 0.483 103 L N 1.778 122.993 121.223 -0.013 0.000 2.334 103 L HA 0.541 4.881 4.340 0.000 0.000 0.273 103 L C -0.815 176.052 176.870 -0.004 0.000 1.013 103 L CA -1.122 53.731 54.840 0.021 0.000 0.816 103 L CB 1.613 43.687 42.059 0.025 0.000 1.278 103 L HN -0.002 nan 8.230 nan 0.000 0.431 104 D N 2.125 122.550 120.400 0.041 0.000 2.253 104 D HA 0.551 5.191 4.640 0.000 0.000 0.249 104 D C -0.406 175.876 176.300 -0.031 0.000 1.049 104 D CA 0.044 54.021 54.000 -0.038 0.000 0.929 104 D CB 2.031 42.793 40.800 -0.063 0.000 1.176 104 D HN 0.201 nan 8.370 nan 0.000 0.437 105 I N 1.300 121.816 120.570 -0.090 0.000 2.465 105 I HA 0.318 4.488 4.170 0.000 0.000 0.291 105 I C -0.692 175.353 176.117 -0.121 0.000 1.014 105 I CA -0.755 60.550 61.300 0.008 0.000 1.093 105 I CB 1.166 39.214 38.000 0.081 0.000 1.267 105 I HN 0.065 nan 8.210 nan 0.000 0.431 106 F N 6.529 126.572 119.950 0.156 0.000 2.458 106 F HA 0.573 5.100 4.527 0.000 0.000 0.336 106 F C -0.421 175.207 175.800 -0.288 0.000 1.114 106 F CA -0.812 57.193 58.000 0.009 0.000 0.987 106 F CB 1.766 40.824 39.000 0.097 0.000 1.130 106 F HN 0.193 nan 8.300 nan 0.000 0.458 107 L N 3.566 124.737 121.223 -0.087 0.000 2.404 107 L HA 0.420 4.761 4.340 0.000 0.000 0.272 107 L C -0.865 175.869 176.870 -0.227 0.000 0.980 107 L CA -0.432 54.315 54.840 -0.155 0.000 0.836 107 L CB 1.658 43.834 42.059 0.195 0.000 1.238 107 L HN 0.651 nan 8.230 nan 0.000 0.408 108 E N 4.750 124.716 120.200 -0.389 0.000 2.073 108 E HA 0.288 4.638 4.350 0.000 0.000 0.269 108 E C 0.401 176.996 176.600 -0.007 0.000 0.917 108 E CA -0.180 56.122 56.400 -0.164 0.000 0.757 108 E CB 0.818 30.452 29.700 -0.110 0.000 1.111 108 E HN 0.809 nan 8.360 nan 0.000 0.410 109 I N 3.148 123.752 120.570 0.057 0.000 2.333 109 I HA -0.064 4.107 4.170 0.000 0.000 0.246 109 I C 0.405 176.537 176.117 0.025 0.000 1.106 109 I CA 0.542 61.880 61.300 0.063 0.000 1.411 109 I CB 0.481 38.536 38.000 0.091 0.000 1.082 109 I HN 0.302 nan 8.210 nan 0.000 0.420 110 V N 1.261 121.219 119.914 0.074 0.000 2.266 110 V HA 0.136 4.256 4.120 0.000 0.000 0.271 110 V C 0.823 176.986 176.094 0.115 0.000 1.032 110 V CA -0.092 62.215 62.300 0.013 0.000 0.806 110 V CB 0.613 32.441 31.823 0.008 0.000 1.052 110 V HN 0.196 nan 8.190 nan 0.000 0.449 111 T N 1.839 116.463 114.554 0.116 0.000 3.023 111 T HA -0.019 4.331 4.350 0.000 0.000 0.266 111 T C 1.035 175.845 174.700 0.183 0.000 1.093 111 T CA 1.043 63.253 62.100 0.183 0.000 1.129 111 T CB -0.165 68.839 68.868 0.226 0.000 0.899 111 T HN 0.529 nan 8.240 nan 0.000 0.491 112 N N 0.977 119.782 118.700 0.175 0.000 2.790 112 N HA 0.270 5.010 4.740 0.000 0.000 0.256 112 N C -2.573 173.087 175.510 0.250 0.000 1.409 112 N CA -2.237 50.941 53.050 0.212 0.000 0.799 112 N CB 1.526 40.155 38.487 0.237 0.000 1.170 112 N HN -0.086 nan 8.380 nan 0.000 0.507 113 P HA -0.006 nan 4.420 nan 0.000 0.217 113 P C 0.512 177.972 177.300 0.267 0.000 1.151 113 P CA 0.911 64.159 63.100 0.247 0.000 0.828 113 P CB 0.522 32.343 31.700 0.203 0.000 0.788 114 D N -0.644 119.891 120.400 0.225 0.000 2.097 114 D HA -0.094 4.546 4.640 0.000 0.000 0.195 114 D C 2.290 178.738 176.300 0.247 0.000 0.989 114 D CA 1.697 55.816 54.000 0.198 0.000 0.827 114 D CB -1.205 39.688 40.800 0.155 0.000 0.966 114 D HN 0.120 nan 8.370 nan 0.000 0.456 115 G N -0.089 108.907 108.800 0.327 0.000 2.418 115 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 115 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 115 G C 1.565 176.790 174.900 0.541 0.000 1.158 115 G CA 0.279 45.669 45.100 0.482 0.000 0.771 115 G HN 0.288 nan 8.290 nan 0.000 0.545 116 F N 1.978 122.120 119.950 0.319 0.000 2.102 116 F HA 0.037 4.564 4.527 0.000 0.000 0.298 116 F C 2.919 178.936 175.800 0.362 0.000 1.105 116 F CA 1.292 59.489 58.000 0.328 0.000 1.239 116 F CB 0.045 39.169 39.000 0.208 0.000 0.991 116 F HN 0.243 nan 8.300 nan 0.000 0.474 117 A N -0.041 122.935 122.820 0.260 0.000 1.908 117 A HA -0.285 4.035 4.320 0.000 0.000 0.218 117 A C 2.086 179.775 177.584 0.176 0.000 1.181 117 A CA 1.789 53.899 52.037 0.121 0.000 0.627 117 A CB -1.591 17.479 19.000 0.116 0.000 0.818 117 A HN 0.578 nan 8.150 nan 0.000 0.445 118 F N 1.399 121.380 119.950 0.052 0.000 2.234 118 F HA -0.161 4.367 4.527 0.000 0.000 0.299 118 F C 2.778 178.603 175.800 0.042 0.000 1.087 118 F CA 1.981 59.964 58.000 -0.028 0.000 1.340 118 F CB -0.076 38.797 39.000 -0.211 0.000 1.031 118 F HN 0.390 nan 8.300 nan 0.000 0.500 119 T N -3.119 111.586 114.554 0.251 0.000 2.867 119 T HA -0.206 4.144 4.350 0.000 0.000 0.268 119 T C 1.851 176.570 174.700 0.030 0.000 1.057 119 T CA 1.587 63.783 62.100 0.159 0.000 1.136 119 T CB -0.703 68.368 68.868 0.338 0.000 0.874 119 T HN 0.406 nan 8.240 nan 0.000 0.466 120 H N 1.428 120.529 119.070 0.051 0.000 2.372 120 H HA 0.072 4.628 4.556 0.000 0.000 0.301 120 H C 2.998 178.275 175.328 -0.085 0.000 1.065 120 H CA 1.758 57.810 56.048 0.007 0.000 1.364 120 H CB -0.122 29.560 29.762 -0.133 0.000 1.406 120 H HN 0.632 nan 8.280 nan 0.000 0.521 121 S N -0.418 115.269 115.700 -0.022 0.000 2.414 121 S HA -0.035 4.435 4.470 0.000 0.000 0.227 121 S C 1.676 176.125 174.600 -0.252 0.000 1.022 121 S CA 1.416 59.546 58.200 -0.116 0.000 0.958 121 S CB 0.083 63.225 63.200 -0.095 0.000 0.797 121 S HN 0.283 nan 8.310 nan 0.000 0.493 122 T N 0.165 114.429 114.554 -0.484 0.000 3.254 122 T HA 0.311 4.661 4.350 0.000 0.000 0.267 122 T C -0.272 174.092 174.700 -0.559 0.000 0.946 122 T CA -0.143 61.553 62.100 -0.672 0.000 0.991 122 T CB 0.081 68.177 68.868 -1.288 0.000 1.205 122 T HN 0.387 nan 8.240 nan 0.000 0.494 123 N N 1.044 119.406 118.700 -0.563 0.000 2.621 123 N HA 0.289 5.029 4.740 0.000 0.000 0.271 123 N C 0.203 175.687 175.510 -0.044 0.000 1.181 123 N CA -0.280 52.656 53.050 -0.189 0.000 0.805 123 N CB 1.612 40.112 38.487 0.022 0.000 1.351 123 N HN -0.138 nan 8.380 nan 0.000 0.539 124 R N 2.951 123.383 120.500 -0.114 0.000 2.159 124 R HA 0.104 4.444 4.340 0.000 0.000 0.237 124 R C 0.962 177.156 176.300 -0.177 0.000 1.131 124 R CA 1.644 57.616 56.100 -0.214 0.000 0.982 124 R CB -0.030 30.081 30.300 -0.315 0.000 0.868 124 R HN 0.569 nan 8.270 nan 0.000 0.453 125 M N -0.416 119.153 119.600 -0.051 0.000 2.493 125 M HA 0.072 4.552 4.480 0.000 0.000 0.244 125 M C -0.491 175.813 176.300 0.007 0.000 1.182 125 M CA -0.279 54.980 55.300 -0.068 0.000 0.981 125 M CB -0.488 32.092 32.600 -0.034 0.000 1.551 125 M HN 0.195 nan 8.290 nan 0.000 0.476 126 W N 1.882 123.175 121.300 -0.011 0.000 2.210 126 W HA 0.012 4.672 4.660 0.000 0.000 0.330 126 W C 1.008 177.541 176.519 0.024 0.000 1.334 126 W CA 0.601 57.996 57.345 0.084 0.000 1.227 126 W CB 0.686 30.332 29.460 0.309 0.000 1.178 126 W HN 0.343 nan 8.180 nan 0.000 0.560 127 R N 3.361 123.430 120.500 -0.717 0.000 2.194 127 R HA 0.089 4.429 4.340 0.000 0.000 0.194 127 R C 0.483 176.626 176.300 -0.262 0.000 0.985 127 R CA 0.301 56.136 56.100 -0.442 0.000 1.104 127 R CB 0.226 30.198 30.300 -0.547 0.000 1.092 127 R HN 0.330 nan 8.270 nan 0.000 0.555 128 K N 0.778 120.810 120.400 -0.613 0.000 2.362 128 K HA 0.132 4.453 4.320 0.000 0.000 0.245 128 K C 0.368 177.148 176.600 0.299 0.000 1.040 128 K CA 0.095 56.314 56.287 -0.115 0.000 0.961 128 K CB 0.776 33.143 32.500 -0.221 0.000 1.252 128 K HN 0.132 nan 8.250 nan 0.000 0.503 129 T N -0.974 113.733 114.554 0.255 0.000 2.715 129 T HA 0.152 4.502 4.350 0.000 0.000 0.320 129 T C 0.796 175.666 174.700 0.283 0.000 1.046 129 T CA -0.325 61.920 62.100 0.243 0.000 0.983 129 T CB 0.425 69.352 68.868 0.098 0.000 1.183 129 T HN 0.356 nan 8.240 nan 0.000 0.522 130 R N 0.441 120.980 120.500 0.066 0.000 2.629 130 R HA 0.259 4.599 4.340 0.000 0.000 0.386 130 R C 0.505 176.638 176.300 -0.278 0.000 1.071 130 R CA -0.224 55.822 56.100 -0.090 0.000 1.104 130 R CB -0.167 30.034 30.300 -0.165 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.141 115.548 115.700 -0.489 0.000 2.576 131 S HA 0.211 4.681 4.470 0.000 0.000 0.276 131 S C 0.162 174.516 174.600 -0.411 0.000 1.339 131 S CA -0.284 57.213 58.200 -1.173 0.000 1.039 131 S CB 0.896 63.625 63.200 -0.786 0.000 0.902 131 S HN 0.305 nan 8.310 nan 0.000 0.516 132 H N 0.653 119.404 119.070 -0.531 0.000 2.511 132 H HA 0.352 4.908 4.556 0.000 0.000 0.346 132 H C -0.182 175.119 175.328 -0.044 0.000 1.128 132 H CA -0.627 55.348 56.048 -0.122 0.000 1.342 132 H CB 1.095 30.884 29.762 0.046 0.000 1.470 132 H HN 0.587 nan 8.280 nan 0.000 0.546 133 T N 1.977 116.586 114.554 0.092 0.000 2.786 133 T HA 0.341 4.691 4.350 0.000 0.000 0.283 133 T C 0.041 174.780 174.700 0.064 0.000 0.992 133 T CA -0.773 61.377 62.100 0.083 0.000 0.954 133 T CB 1.156 70.047 68.868 0.039 0.000 0.934 133 T HN 0.717 nan 8.240 nan 0.000 0.440 134 A N 1.979 124.855 122.820 0.092 0.000 2.540 134 A HA 0.516 4.837 4.320 0.000 0.000 0.239 134 A C 1.547 179.154 177.584 0.039 0.000 1.061 134 A CA 0.575 52.656 52.037 0.073 0.000 0.758 134 A CB -0.734 18.318 19.000 0.088 0.000 0.991 134 A HN 1.735 nan 8.150 nan 0.000 0.502 135 G N 0.345 109.157 108.800 0.020 0.000 2.157 135 G HA2 -0.033 3.927 3.960 0.000 0.000 0.248 135 G HA3 -0.033 3.927 3.960 0.000 0.000 0.248 135 G C 0.247 175.127 174.900 -0.032 0.000 0.979 135 G CA 0.673 45.773 45.100 0.000 0.000 0.650 135 G HN 1.925 nan 8.290 nan 0.000 0.529 136 S N -1.466 114.207 115.700 -0.045 0.000 2.556 136 S HA 0.676 5.146 4.470 0.000 0.000 0.271 136 S C 0.748 175.304 174.600 -0.073 0.000 1.135 136 S CA -0.571 57.582 58.200 -0.078 0.000 0.858 136 S CB 1.209 64.326 63.200 -0.138 0.000 1.114 136 S HN 0.484 nan 8.310 nan 0.000 0.468 137 L N 1.556 122.734 121.223 -0.076 0.000 2.607 137 L HA 0.316 4.656 4.340 0.000 0.000 0.228 137 L C 0.246 177.057 176.870 -0.100 0.000 1.123 137 L CA -0.067 54.721 54.840 -0.086 0.000 0.890 137 L CB 0.128 42.150 42.059 -0.061 0.000 1.103 137 L HN 0.472 nan 8.230 nan 0.000 0.468 138 c N 1.010 119.554 118.600 -0.094 0.000 2.536 138 c HA 0.379 4.949 4.570 0.000 0.000 0.396 138 c C 0.679 174.728 174.090 -0.068 0.000 1.279 138 c CA -0.573 55.717 56.329 -0.065 0.000 2.148 138 c CB 0.244 42.705 42.510 -0.082 0.000 2.584 138 c HN 0.159 nan 8.230 nan 0.000 0.579 139 I N 2.685 123.258 120.570 0.005 0.000 2.460 139 I HA 0.650 4.820 4.170 0.000 0.000 0.298 139 I C 0.609 176.846 176.117 0.200 0.000 0.989 139 I CA 0.594 61.890 61.300 -0.006 0.000 1.173 139 I CB 1.368 39.259 38.000 -0.182 0.000 1.338 139 I HN 0.946 nan 8.210 nan 0.000 0.456 140 G N 3.776 112.656 108.800 0.135 0.000 2.712 140 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 140 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 140 G C -1.433 173.586 174.900 0.198 0.000 1.181 140 G CA -1.080 44.143 45.100 0.205 0.000 0.762 140 G HN 0.497 nan 8.290 nan 0.000 0.641 141 V N 1.729 121.725 119.914 0.136 0.000 2.680 141 V HA 0.561 4.681 4.120 0.000 0.000 0.309 141 V C -0.025 176.106 176.094 0.062 0.000 1.052 141 V CA -0.620 61.735 62.300 0.091 0.000 0.908 141 V CB 1.950 33.739 31.823 -0.056 0.000 1.001 141 V HN 0.942 nan 8.190 nan 0.000 0.431 142 D N 6.082 126.514 120.400 0.052 0.000 2.346 142 D HA 0.154 4.794 4.640 0.000 0.000 0.260 142 D C -1.303 175.103 176.300 0.177 0.000 1.252 142 D CA -1.785 52.292 54.000 0.128 0.000 0.895 142 D CB 1.734 42.607 40.800 0.121 0.000 1.097 142 D HN 0.245 nan 8.370 nan 0.000 0.489 143 P HA -0.106 nan 4.420 nan 0.000 0.226 143 P C 0.601 178.120 177.300 0.365 0.000 1.153 143 P CA 0.520 63.732 63.100 0.187 0.000 0.777 143 P CB 0.380 32.188 31.700 0.180 0.000 0.794 144 N N -0.034 118.909 118.700 0.405 0.000 2.295 144 N HA 0.028 4.768 4.740 0.000 0.000 0.221 144 N C 0.802 176.552 175.510 0.400 0.000 1.129 144 N CA 0.044 53.366 53.050 0.454 0.000 0.836 144 N CB -0.201 38.513 38.487 0.378 0.000 1.040 144 N HN -0.152 nan 8.380 nan 0.000 0.494 145 R N -0.828 119.879 120.500 0.344 0.000 2.572 145 R HA 0.231 4.571 4.340 0.000 0.000 0.370 145 R C 0.435 176.907 176.300 0.286 0.000 1.005 145 R CA -0.100 56.155 56.100 0.258 0.000 1.146 145 R CB -0.399 29.989 30.300 0.148 0.000 1.390 145 R HN 0.262 nan 8.270 nan 0.000 0.553 146 N N -0.296 118.585 118.700 0.301 0.000 2.236 146 N HA 0.020 4.760 4.740 0.000 0.000 0.196 146 N C -0.583 174.928 175.510 0.001 0.000 1.114 146 N CA -0.102 53.035 53.050 0.145 0.000 0.859 146 N CB 0.481 38.891 38.487 -0.127 0.000 0.982 146 N HN -0.020 nan 8.380 nan 0.000 0.493 147 W N 0.930 122.271 121.300 0.069 0.000 2.283 147 W HA 0.234 4.894 4.660 0.000 0.000 0.341 147 W C 0.641 177.172 176.519 0.021 0.000 1.206 147 W CA -0.550 56.748 57.345 -0.078 0.000 1.294 147 W CB 0.352 29.785 29.460 -0.045 0.000 1.154 147 W HN -0.095 nan 8.180 nan 0.000 0.613 148 D N 1.603 122.087 120.400 0.139 0.000 2.994 148 D HA 0.370 5.010 4.640 0.000 0.000 0.240 148 D C -0.917 175.596 176.300 0.354 0.000 1.195 148 D CA 0.098 54.209 54.000 0.186 0.000 0.957 148 D CB -0.567 40.284 40.800 0.084 0.000 1.105 148 D HN 0.330 nan 8.370 nan 0.000 0.477 149 A N -0.129 122.857 122.820 0.277 0.000 2.457 149 A HA 0.591 4.911 4.320 0.000 0.000 0.283 149 A C 1.001 178.404 177.584 -0.302 0.000 1.166 149 A CA -0.265 51.821 52.037 0.082 0.000 0.740 149 A CB 0.883 20.029 19.000 0.244 0.000 1.181 149 A HN 0.298 nan 8.150 nan 0.000 0.446 150 G N 1.214 109.652 108.800 -0.603 0.000 2.225 150 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 150 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 150 G C 0.119 174.844 174.900 -0.293 0.000 1.024 150 G CA 0.466 45.075 45.100 -0.818 0.000 0.784 150 G HN 1.671 nan 8.290 nan 0.000 0.507 151 F N 0.920 120.740 119.950 -0.217 0.000 2.602 151 F HA 0.376 4.903 4.527 0.000 0.000 0.385 151 F C 1.551 177.223 175.800 -0.214 0.000 1.063 151 F CA 1.436 59.339 58.000 -0.161 0.000 1.233 151 F CB 0.423 39.350 39.000 -0.121 0.000 1.067 151 F HN 1.095 nan 8.300 nan 0.000 0.564 152 G N 5.090 113.148 108.800 -1.237 0.000 2.184 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 152 G C 0.149 174.803 174.900 -0.410 0.000 0.975 152 G CA 0.252 44.676 45.100 -1.126 0.000 0.642 152 G HN 0.726 nan 8.290 nan 0.000 0.536 153 L N 0.509 121.578 121.223 -0.256 0.000 2.479 153 L HA 0.569 4.909 4.340 0.000 0.000 0.249 153 L C 1.594 178.442 176.870 -0.037 0.000 1.178 153 L CA -0.243 54.541 54.840 -0.093 0.000 0.811 153 L CB 0.626 42.662 42.059 -0.038 0.000 1.187 153 L HN 0.193 nan 8.230 nan 0.000 0.480 154 S N -0.037 115.670 115.700 0.012 0.000 2.573 154 S HA 0.237 4.707 4.470 0.000 0.000 0.297 154 S C 0.761 175.391 174.600 0.049 0.000 1.280 154 S CA 0.750 58.967 58.200 0.028 0.000 1.061 154 S CB -0.128 63.093 63.200 0.035 0.000 0.812 154 S HN 0.964 nan 8.310 nan 0.000 0.500 155 G N 1.981 110.804 108.800 0.038 0.000 2.159 155 G HA2 0.277 4.237 3.960 0.000 0.000 0.170 155 G HA3 0.277 4.237 3.960 0.000 0.000 0.170 155 G C -0.104 174.819 174.900 0.038 0.000 1.007 155 G CA -0.212 44.920 45.100 0.053 0.000 0.672 155 G HN 1.494 nan 8.290 nan 0.000 0.507 156 A N -1.133 121.701 122.820 0.024 0.000 2.610 156 A HA 0.938 5.258 4.320 0.000 0.000 0.291 156 A C -0.302 177.297 177.584 0.025 0.000 1.086 156 A CA 0.483 52.539 52.037 0.031 0.000 0.677 156 A CB 1.193 20.231 19.000 0.064 0.000 1.278 156 A HN 1.655 nan 8.150 nan 0.000 0.414 157 S N -0.578 115.104 115.700 -0.029 0.000 2.549 157 S HA 0.533 5.003 4.470 0.000 0.000 0.297 157 S C 1.094 175.586 174.600 -0.179 0.000 1.115 157 S CA 0.264 58.429 58.200 -0.057 0.000 1.059 157 S CB 1.207 64.382 63.200 -0.042 0.000 1.046 157 S HN 1.748 nan 8.310 nan 0.000 0.506 158 S N 2.983 118.627 115.700 -0.093 0.000 2.548 158 S HA 0.124 4.595 4.470 0.000 0.000 0.215 158 S C 0.445 175.012 174.600 -0.054 0.000 0.976 158 S CA -0.239 57.920 58.200 -0.068 0.000 0.908 158 S CB -0.382 62.842 63.200 0.039 0.000 0.781 158 S HN 0.640 nan 8.310 nan 0.000 0.519 159 N N 2.956 121.595 118.700 -0.103 0.000 2.406 159 N HA 0.333 5.073 4.740 0.000 0.000 0.251 159 N C -2.256 172.986 175.510 -0.447 0.000 1.069 159 N CA -2.159 50.764 53.050 -0.212 0.000 0.947 159 N CB 1.500 39.908 38.487 -0.131 0.000 1.111 159 N HN -0.033 nan 8.380 nan 0.000 0.497 160 P HA -0.034 nan 4.420 nan 0.000 0.221 160 P C 0.718 177.745 177.300 -0.454 0.000 1.145 160 P CA 0.921 63.344 63.100 -1.128 0.000 0.795 160 P CB 0.258 31.480 31.700 -0.798 0.000 0.775 161 c N -1.977 116.460 118.600 -0.271 0.000 2.500 161 c HA 0.131 4.701 4.570 0.000 0.000 0.273 161 c C 1.565 175.586 174.090 -0.115 0.000 1.428 161 c CA -0.056 56.189 56.329 -0.141 0.000 1.766 161 c CB -1.580 40.868 42.510 -0.103 0.000 1.817 161 c HN 0.220 nan 8.230 nan 0.000 0.543 162 S N 0.950 116.579 115.700 -0.118 0.000 2.576 162 S HA 0.066 4.537 4.470 0.000 0.000 0.276 162 S C 1.217 175.764 174.600 -0.088 0.000 1.339 162 S CA -0.147 58.001 58.200 -0.086 0.000 1.039 162 S CB 0.530 63.694 63.200 -0.060 0.000 0.902 162 S HN 0.404 nan 8.310 nan 0.000 0.516 163 E N 1.978 122.102 120.200 -0.126 0.000 2.268 163 E HA -0.072 4.278 4.350 0.000 0.000 0.195 163 E C 1.461 177.991 176.600 -0.117 0.000 0.995 163 E CA 1.311 57.605 56.400 -0.176 0.000 0.836 163 E CB -0.323 29.259 29.700 -0.197 0.000 0.763 163 E HN 0.831 nan 8.360 nan 0.000 0.491 164 T N -2.265 112.249 114.554 -0.066 0.000 3.215 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.265 174.969 174.700 0.007 0.000 1.012 164 T CA -0.698 61.388 62.100 -0.024 0.000 0.899 164 T CB -0.648 68.189 68.868 -0.051 0.000 1.089 164 T HN -0.058 nan 8.240 nan 0.000 0.552 165 Y N 4.416 124.637 120.300 -0.131 0.000 2.721 165 Y HA 0.113 4.663 4.550 0.000 0.000 0.329 165 Y C 1.310 177.138 175.900 -0.121 0.000 1.211 165 Y CA -0.663 57.319 58.100 -0.197 0.000 1.512 165 Y CB 0.432 38.791 38.460 -0.168 0.000 1.249 165 Y HN 0.496 nan 8.280 nan 0.000 0.549 166 H N 3.496 122.259 119.070 -0.513 0.000 2.548 166 H HA 0.421 4.978 4.556 0.000 0.000 0.268 166 H C 1.037 176.061 175.328 -0.507 0.000 0.975 166 H CA -0.291 55.493 56.048 -0.440 0.000 1.195 166 H CB -0.416 29.038 29.762 -0.515 0.000 1.397 166 H HN 0.911 nan 8.280 nan 0.000 0.572 167 G N 0.494 108.587 108.800 -1.178 0.000 2.712 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.683 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.683 167 G C 0.389 175.250 174.900 -0.064 0.000 1.320 167 G CA -0.173 44.519 45.100 -0.679 0.000 0.847 167 G HN 0.199 nan 8.290 nan 0.000 0.553 168 K N -0.590 119.781 120.400 -0.047 0.000 2.148 168 K HA 0.117 4.437 4.320 0.000 0.000 0.204 168 K C 1.022 177.802 176.600 0.300 0.000 1.050 168 K CA 2.263 58.660 56.287 0.182 0.000 0.942 168 K CB -0.285 32.336 32.500 0.203 0.000 0.724 168 K HN 0.837 nan 8.250 nan 0.000 0.446 169 F N -2.771 117.186 119.950 0.012 0.000 2.713 169 F HA 0.569 5.097 4.527 0.000 0.000 0.311 169 F C -0.988 174.252 175.800 -0.933 0.000 1.141 169 F CA -2.017 55.750 58.000 -0.389 0.000 0.939 169 F CB 0.510 39.360 39.000 -0.249 0.000 1.325 169 F HN -0.193 nan 8.300 nan 0.000 0.453 170 A N 2.188 124.149 122.820 -1.432 0.000 2.540 170 A HA 0.358 4.678 4.320 0.000 0.000 0.239 170 A C 0.649 177.941 177.584 -0.487 0.000 1.061 170 A CA 0.405 51.765 52.037 -1.129 0.000 0.758 170 A CB -0.573 17.950 19.000 -0.795 0.000 0.991 170 A HN 1.098 nan 8.150 nan 0.000 0.502 171 N N 0.473 118.871 118.700 -0.503 0.000 2.800 171 N HA -0.234 4.507 4.740 0.000 0.000 0.250 171 N C 1.196 176.492 175.510 -0.357 0.000 1.078 171 N CA 1.452 54.239 53.050 -0.439 0.000 0.804 171 N CB -1.887 36.395 38.487 -0.342 0.000 1.135 171 N HN 1.109 nan 8.380 nan 0.000 0.565 172 S N -0.966 114.372 115.700 -0.605 0.000 2.400 172 S HA -0.138 4.332 4.470 0.000 0.000 0.232 172 S C 0.612 174.996 174.600 -0.359 0.000 1.025 172 S CA 0.789 58.515 58.200 -0.790 0.000 0.993 172 S CB 0.134 62.558 63.200 -1.294 0.000 0.808 172 S HN 0.231 nan 8.310 nan 0.000 0.478 173 E N 1.502 121.515 120.200 -0.311 0.000 2.223 173 E HA 0.231 4.581 4.350 0.000 0.000 0.282 173 E C 0.939 177.447 176.600 -0.154 0.000 1.046 173 E CA -0.164 56.127 56.400 -0.182 0.000 0.857 173 E CB 1.549 31.147 29.700 -0.170 0.000 1.055 173 E HN 0.118 nan 8.360 nan 0.000 0.409 174 V N 3.909 123.793 119.914 -0.051 0.000 2.469 174 V HA -0.311 3.809 4.120 0.000 0.000 0.251 174 V C 1.341 177.405 176.094 -0.049 0.000 1.064 174 V CA 2.100 64.378 62.300 -0.037 0.000 1.066 174 V CB -0.000 31.835 31.823 0.020 0.000 0.667 174 V HN 0.546 nan 8.190 nan 0.000 0.461 175 E N -0.299 119.885 120.200 -0.027 0.000 2.153 175 E HA -0.143 4.208 4.350 0.000 0.000 0.194 175 E C 2.052 178.611 176.600 -0.068 0.000 0.988 175 E CA 1.554 57.957 56.400 0.005 0.000 0.811 175 E CB -0.295 29.442 29.700 0.061 0.000 0.746 175 E HN 0.558 nan 8.360 nan 0.000 0.466 176 V N 0.551 120.313 119.914 -0.253 0.000 2.331 176 V HA -0.159 3.962 4.120 0.000 0.000 0.242 176 V C 2.137 177.866 176.094 -0.608 0.000 1.034 176 V CA 1.423 63.341 62.300 -0.637 0.000 1.027 176 V CB -0.329 30.894 31.823 -0.999 0.000 0.667 176 V HN 0.109 nan 8.190 nan 0.000 0.457 177 K N 1.027 121.176 120.400 -0.418 0.000 2.103 177 K HA -0.142 4.178 4.320 0.000 0.000 0.207 177 K C 2.237 178.740 176.600 -0.161 0.000 1.048 177 K CA 1.936 58.043 56.287 -0.301 0.000 0.930 177 K CB -0.698 31.690 32.500 -0.187 0.000 0.716 177 K HN 0.419 nan 8.250 nan 0.000 0.444 178 S N 0.305 115.953 115.700 -0.087 0.000 2.383 178 S HA -0.089 4.381 4.470 0.000 0.000 0.229 178 S C 1.885 176.536 174.600 0.084 0.000 1.030 178 S CA 1.505 59.717 58.200 0.020 0.000 1.002 178 S CB -0.322 62.906 63.200 0.045 0.000 0.829 178 S HN 0.299 nan 8.310 nan 0.000 0.467 179 I N 0.861 121.465 120.570 0.057 0.000 2.286 179 I HA -0.108 4.063 4.170 0.000 0.000 0.245 179 I C 2.191 178.377 176.117 0.115 0.000 1.104 179 I CA 0.643 62.024 61.300 0.135 0.000 1.397 179 I CB -0.530 37.628 38.000 0.262 0.000 1.072 179 I HN 0.114 nan 8.210 nan 0.000 0.417 180 V N 1.142 121.001 119.914 -0.091 0.000 2.252 180 V HA -0.348 3.772 4.120 0.000 0.000 0.249 180 V C 2.132 178.286 176.094 0.101 0.000 1.056 180 V CA 2.240 64.439 62.300 -0.168 0.000 1.022 180 V CB -0.672 30.841 31.823 -0.517 0.000 0.641 180 V HN 0.417 nan 8.190 nan 0.000 0.445 181 D N -0.864 119.576 120.400 0.066 0.000 2.097 181 D HA -0.174 4.466 4.640 0.000 0.000 0.195 181 D C 1.879 178.273 176.300 0.156 0.000 0.989 181 D CA 1.326 55.388 54.000 0.104 0.000 0.827 181 D CB -0.392 40.456 40.800 0.080 0.000 0.966 181 D HN 0.457 nan 8.370 nan 0.000 0.456 182 F N 1.252 121.242 119.950 0.067 0.000 2.095 182 F HA -0.239 4.288 4.527 0.000 0.000 0.298 182 F C 2.228 178.078 175.800 0.084 0.000 1.104 182 F CA 1.145 59.192 58.000 0.078 0.000 1.232 182 F CB -0.133 38.926 39.000 0.098 0.000 0.987 182 F HN -0.206 nan 8.300 nan 0.000 0.475 183 V N 0.578 120.627 119.914 0.225 0.000 2.358 183 V HA -0.293 3.827 4.120 0.000 0.000 0.246 183 V C 2.289 178.446 176.094 0.106 0.000 1.047 183 V CA 2.196 64.596 62.300 0.166 0.000 1.035 183 V CB -0.597 31.417 31.823 0.319 0.000 0.658 183 V HN 0.289 nan 8.190 nan 0.000 0.452 184 K N -0.418 120.078 120.400 0.160 0.000 2.103 184 K HA -0.133 4.187 4.320 0.000 0.000 0.204 184 K C 1.858 178.476 176.600 0.031 0.000 1.052 184 K CA 1.396 57.748 56.287 0.107 0.000 0.945 184 K CB -0.255 32.340 32.500 0.158 0.000 0.722 184 K HN 0.411 nan 8.250 nan 0.000 0.443 185 D N 0.019 120.413 120.400 -0.011 0.000 2.178 185 D HA -0.161 4.479 4.640 0.000 0.000 0.202 185 D C 1.818 178.050 176.300 -0.113 0.000 0.974 185 D CA 1.009 54.971 54.000 -0.064 0.000 0.841 185 D CB -0.137 40.613 40.800 -0.083 0.000 0.953 185 D HN 0.258 nan 8.370 nan 0.000 0.478 186 H N 0.197 119.096 119.070 -0.286 0.000 2.276 186 H HA -0.078 4.478 4.556 0.000 0.000 0.301 186 H C 1.569 176.835 175.328 -0.104 0.000 1.073 186 H CA 2.215 58.100 56.048 -0.271 0.000 1.311 186 H CB -0.041 29.461 29.762 -0.433 0.000 1.379 186 H HN 0.252 nan 8.280 nan 0.000 0.494 187 G N 0.641 109.528 108.800 0.144 0.000 2.184 187 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 187 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 187 G C 0.690 175.687 174.900 0.163 0.000 0.975 187 G CA 0.842 45.999 45.100 0.096 0.000 0.642 187 G HN 0.564 nan 8.290 nan 0.000 0.536 188 N N -0.288 118.661 118.700 0.416 0.000 2.387 188 N HA 0.322 5.063 4.740 0.000 0.000 0.259 188 N C 0.135 175.856 175.510 0.351 0.000 1.369 188 N CA -0.381 52.873 53.050 0.340 0.000 0.867 188 N CB 0.178 38.821 38.487 0.260 0.000 1.341 188 N HN 0.389 nan 8.380 nan 0.000 0.495 189 I N 1.002 121.687 120.570 0.192 0.000 2.471 189 I HA 0.085 4.255 4.170 0.000 0.000 0.286 189 I C 1.219 177.453 176.117 0.196 0.000 1.079 189 I CA -0.121 61.266 61.300 0.145 0.000 1.398 189 I CB 1.034 39.114 38.000 0.134 0.000 1.403 189 I HN -0.117 nan 8.210 nan 0.000 0.530 190 K N 4.812 125.359 120.400 0.245 0.000 2.335 190 K HA 0.376 4.696 4.320 0.000 0.000 0.195 190 K C 0.140 176.957 176.600 0.361 0.000 1.058 190 K CA 0.293 56.737 56.287 0.263 0.000 0.988 190 K CB 0.654 33.319 32.500 0.276 0.000 0.880 190 K HN 0.650 nan 8.250 nan 0.000 0.513 191 A N 0.821 123.872 122.820 0.386 0.000 2.414 191 A HA 0.695 5.015 4.320 0.000 0.000 0.306 191 A C -1.736 176.147 177.584 0.500 0.000 1.054 191 A CA -0.565 51.751 52.037 0.465 0.000 0.724 191 A CB 1.183 20.441 19.000 0.431 0.000 1.267 191 A HN 0.093 nan 8.150 nan 0.000 0.418 192 F N 2.073 122.241 119.950 0.363 0.000 2.579 192 F HA 0.719 5.246 4.527 0.000 0.000 0.325 192 F C -1.304 174.761 175.800 0.441 0.000 1.162 192 F CA -0.844 57.396 58.000 0.399 0.000 0.946 192 F CB 1.394 40.517 39.000 0.206 0.000 1.211 192 F HN 0.402 nan 8.300 nan 0.000 0.447 193 I N 4.711 125.559 120.570 0.462 0.000 2.410 193 I HA 0.325 4.496 4.170 0.000 0.000 0.286 193 I C -0.502 175.903 176.117 0.479 0.000 1.009 193 I CA -0.585 61.031 61.300 0.526 0.000 1.111 193 I CB 1.927 40.186 38.000 0.431 0.000 1.262 193 I HN 0.499 nan 8.210 nan 0.000 0.443 194 S N 7.424 123.476 115.700 0.586 0.000 2.456 194 S HA 0.647 5.118 4.470 0.000 0.000 0.316 194 S C -0.543 174.394 174.600 0.561 0.000 1.089 194 S CA -0.498 58.031 58.200 0.547 0.000 1.101 194 S CB 0.431 63.983 63.200 0.587 0.000 0.995 194 S HN 0.441 nan 8.310 nan 0.000 0.468 195 I N 6.176 127.008 120.570 0.438 0.000 2.336 195 I HA 0.426 4.596 4.170 0.000 0.000 0.292 195 I C 0.435 176.758 176.117 0.344 0.000 0.991 195 I CA -0.588 60.984 61.300 0.453 0.000 1.227 195 I CB 0.971 39.176 38.000 0.342 0.000 1.366 195 I HN 0.620 nan 8.210 nan 0.000 0.466 196 H N 3.376 122.663 119.070 0.361 0.000 2.812 196 H HA 0.628 5.184 4.556 0.000 0.000 0.355 196 H C -0.537 175.007 175.328 0.361 0.000 1.207 196 H CA -0.740 55.517 56.048 0.348 0.000 1.217 196 H CB 2.445 32.404 29.762 0.329 0.000 1.874 196 H HN 0.610 nan 8.280 nan 0.000 0.581 197 S N 0.162 116.174 115.700 0.521 0.000 2.627 197 S HA 0.544 5.014 4.470 0.000 0.000 0.283 197 S C -1.242 173.635 174.600 0.461 0.000 1.127 197 S CA -0.837 57.638 58.200 0.458 0.000 0.863 197 S CB 1.885 65.362 63.200 0.461 0.000 1.121 197 S HN 0.629 nan 8.310 nan 0.000 0.479 198 Y N -1.471 118.929 120.300 0.166 0.000 2.659 198 Y HA 0.911 5.461 4.550 0.000 0.000 0.333 198 Y C 0.642 176.529 175.900 -0.021 0.000 1.064 198 Y CA -0.891 57.233 58.100 0.041 0.000 1.141 198 Y CB 1.349 39.752 38.460 -0.094 0.000 1.316 198 Y HN 0.735 nan 8.280 nan 0.000 0.509 199 S N -1.331 114.390 115.700 0.036 0.000 4.596 199 S HA -0.123 4.347 4.470 0.000 0.000 0.057 199 S C -0.541 173.928 174.600 -0.218 0.000 0.865 199 S CA 0.066 58.219 58.200 -0.078 0.000 0.941 199 S CB -0.980 62.089 63.200 -0.219 0.000 0.424 199 S HN 0.808 nan 8.310 nan 0.000 0.794 200 Q N 0.293 119.845 119.800 -0.414 0.000 2.447 200 Q HA -0.150 4.190 4.340 0.000 0.000 0.316 200 Q C -1.033 174.361 176.000 -1.011 0.000 1.448 200 Q CA 0.889 55.947 55.803 -1.242 0.000 0.804 200 Q CB -1.458 26.752 28.738 -0.879 0.000 1.107 200 Q HN 0.630 nan 8.270 nan 0.000 0.373 201 L N 0.592 121.509 121.223 -0.509 0.000 2.371 201 L HA 0.769 5.109 4.340 0.000 0.000 0.262 201 L C -0.861 176.144 176.870 0.224 0.000 1.006 201 L CA -1.246 53.567 54.840 -0.045 0.000 0.818 201 L CB 1.596 43.599 42.059 -0.094 0.000 1.354 201 L HN 0.156 nan 8.230 nan 0.000 0.415 202 L N 2.669 124.001 121.223 0.182 0.000 2.349 202 L HA 0.699 5.039 4.340 0.000 0.000 0.278 202 L C -0.981 175.901 176.870 0.021 0.000 0.996 202 L CA -0.066 54.734 54.840 -0.067 0.000 0.825 202 L CB 1.531 43.469 42.059 -0.202 0.000 1.243 202 L HN 0.557 nan 8.230 nan 0.000 0.412 203 M N 4.975 124.577 119.600 0.003 0.000 2.591 203 M HA 0.561 5.041 4.480 0.000 0.000 0.306 203 M C -1.406 174.903 176.300 0.016 0.000 1.190 203 M CA -0.649 54.597 55.300 -0.089 0.000 0.889 203 M CB 2.393 34.892 32.600 -0.168 0.000 1.728 203 M HN 0.598 nan 8.290 nan 0.000 0.458 204 Y N -1.476 118.774 120.300 -0.083 0.000 2.665 204 Y HA 0.872 5.422 4.550 0.000 0.000 0.336 204 Y C -3.056 172.650 175.900 -0.323 0.000 1.085 204 Y CA -3.145 54.776 58.100 -0.299 0.000 1.096 204 Y CB -0.312 37.894 38.460 -0.424 0.000 1.301 204 Y HN 0.341 nan 8.280 nan 0.000 0.493 205 P HA 0.150 nan 4.420 nan 0.000 0.272 205 P C -1.456 175.549 177.300 -0.492 0.000 1.240 205 P CA 0.163 62.987 63.100 -0.460 0.000 0.791 205 P CB 0.370 31.538 31.700 -0.887 0.000 0.978 206 Y N -1.122 119.072 120.300 -0.176 0.000 2.496 206 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 206 Y C 1.863 177.689 175.900 -0.124 0.000 1.140 206 Y CA -0.229 57.769 58.100 -0.170 0.000 1.166 206 Y CB 0.966 39.244 38.460 -0.303 0.000 1.249 206 Y HN 0.398 nan 8.280 nan 0.000 0.479 207 G N -0.124 108.773 108.800 0.162 0.000 2.595 207 G HA2 -0.173 3.787 3.960 0.000 0.000 0.213 207 G HA3 -0.173 3.787 3.960 0.000 0.000 0.213 207 G C 0.991 175.991 174.900 0.167 0.000 1.141 207 G CA 0.385 45.561 45.100 0.127 0.000 0.806 207 G HN 0.814 nan 8.290 nan 0.000 0.530 208 Y N 1.073 121.428 120.300 0.092 0.000 2.500 208 Y HA 0.448 4.998 4.550 0.000 0.000 0.270 208 Y C 0.628 176.529 175.900 0.001 0.000 1.134 208 Y CA -0.260 57.862 58.100 0.038 0.000 1.293 208 Y CB 0.159 38.632 38.460 0.022 0.000 1.063 208 Y HN 0.163 nan 8.280 nan 0.000 0.534 209 K N -0.893 119.265 120.400 -0.403 0.000 2.536 209 K HA 0.380 4.700 4.320 0.000 0.000 0.269 209 K C 0.121 176.615 176.600 -0.176 0.000 0.965 209 K CA -0.119 55.959 56.287 -0.347 0.000 0.860 209 K CB 1.493 33.618 32.500 -0.624 0.000 1.423 209 K HN -0.032 nan 8.250 nan 0.000 0.438 210 T N -2.851 111.641 114.554 -0.104 0.000 3.055 210 T HA -0.078 4.272 4.350 0.000 0.000 0.265 210 T C 0.510 175.197 174.700 -0.021 0.000 1.111 210 T CA 0.340 62.412 62.100 -0.046 0.000 1.118 210 T CB -0.186 68.661 68.868 -0.034 0.000 0.909 210 T HN 0.695 nan 8.240 nan 0.000 0.501 211 E N 3.118 123.293 120.200 -0.042 0.000 2.529 211 E HA 0.071 4.421 4.350 0.000 0.000 0.259 211 E C -2.447 174.212 176.600 0.099 0.000 0.966 211 E CA -1.594 54.808 56.400 0.003 0.000 0.937 211 E CB 0.305 29.974 29.700 -0.052 0.000 0.923 211 E HN 0.198 nan 8.360 nan 0.000 0.468 212 P HA -0.054 nan 4.420 nan 0.000 0.268 212 P C -0.706 176.616 177.300 0.038 0.000 1.204 212 P CA -0.181 62.943 63.100 0.041 0.000 0.768 212 P CB 0.899 32.608 31.700 0.016 0.000 0.842 213 V N 7.038 126.853 119.914 -0.165 0.000 2.763 213 V HA -0.007 4.113 4.120 0.000 0.000 0.306 213 V C -1.233 174.765 176.094 -0.161 0.000 1.059 213 V CA -1.020 61.045 62.300 -0.392 0.000 1.138 213 V CB 0.754 32.015 31.823 -0.936 0.000 0.940 213 V HN 0.596 nan 8.190 nan 0.000 0.489 214 P HA -0.093 nan 4.420 nan 0.000 0.217 214 P C 0.539 177.827 177.300 -0.019 0.000 1.148 214 P CA 1.364 64.480 63.100 0.027 0.000 0.828 214 P CB 0.109 31.875 31.700 0.109 0.000 0.783 215 D N -1.196 119.170 120.400 -0.057 0.000 2.460 215 D HA -0.015 4.625 4.640 0.000 0.000 0.229 215 D C 1.586 177.755 176.300 -0.217 0.000 1.170 215 D CA 0.023 53.962 54.000 -0.101 0.000 0.827 215 D CB -0.043 40.714 40.800 -0.071 0.000 0.973 215 D HN 0.331 nan 8.370 nan 0.000 0.496 216 Q N 1.017 120.684 119.800 -0.221 0.000 2.045 216 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 216 Q C 0.798 176.624 176.000 -0.291 0.000 0.991 216 Q CA 1.634 57.261 55.803 -0.292 0.000 0.851 216 Q CB 0.274 28.936 28.738 -0.127 0.000 0.911 216 Q HN 0.064 nan 8.270 nan 0.000 0.418 217 D N 0.086 120.397 120.400 -0.148 0.000 2.117 217 D HA -0.162 4.479 4.640 0.000 0.000 0.198 217 D C 1.692 177.926 176.300 -0.111 0.000 0.982 217 D CA 1.283 55.225 54.000 -0.096 0.000 0.828 217 D CB -0.242 40.536 40.800 -0.037 0.000 0.967 217 D HN 0.447 nan 8.370 nan 0.000 0.464 218 E N 0.282 120.423 120.200 -0.099 0.000 2.077 218 E HA -0.144 4.206 4.350 0.000 0.000 0.193 218 E C 2.157 178.670 176.600 -0.146 0.000 0.989 218 E CA 0.646 57.007 56.400 -0.066 0.000 0.800 218 E CB -0.068 29.643 29.700 0.017 0.000 0.746 218 E HN 0.228 nan 8.360 nan 0.000 0.452 219 L N 0.422 121.486 121.223 -0.264 0.000 2.141 219 L HA -0.144 4.196 4.340 0.000 0.000 0.209 219 L C 2.256 178.895 176.870 -0.385 0.000 1.094 219 L CA 1.351 55.983 54.840 -0.346 0.000 0.763 219 L CB -0.312 41.318 42.059 -0.715 0.000 0.908 219 L HN 0.200 nan 8.230 nan 0.000 0.437 220 D N -0.486 119.642 120.400 -0.453 0.000 2.149 220 D HA -0.177 4.463 4.640 0.000 0.000 0.201 220 D C 2.268 178.515 176.300 -0.088 0.000 0.972 220 D CA 0.946 54.880 54.000 -0.111 0.000 0.835 220 D CB 0.233 41.058 40.800 0.041 0.000 0.966 220 D HN 0.258 nan 8.370 nan 0.000 0.476 221 Q N -0.502 119.229 119.800 -0.115 0.000 2.046 221 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 221 Q C 2.036 177.921 176.000 -0.192 0.000 0.975 221 Q CA 0.828 56.564 55.803 -0.112 0.000 0.836 221 Q CB -0.116 28.585 28.738 -0.062 0.000 0.896 221 Q HN 0.283 nan 8.270 nan 0.000 0.428 222 L N 0.347 121.426 121.223 -0.240 0.000 2.083 222 L HA -0.130 4.210 4.340 0.000 0.000 0.209 222 L C 2.014 178.682 176.870 -0.336 0.000 1.083 222 L CA 1.752 56.387 54.840 -0.342 0.000 0.752 222 L CB -0.612 41.167 42.059 -0.467 0.000 0.899 222 L HN 0.021 nan 8.230 nan 0.000 0.433 223 S N -0.313 115.224 115.700 -0.271 0.000 2.359 223 S HA -0.255 4.215 4.470 0.000 0.000 0.224 223 S C 1.973 176.176 174.600 -0.661 0.000 1.035 223 S CA 1.717 59.697 58.200 -0.367 0.000 1.018 223 S CB -0.364 62.772 63.200 -0.107 0.000 0.876 223 S HN 0.482 nan 8.310 nan 0.000 0.448 224 K N 1.287 121.195 120.400 -0.819 0.000 2.057 224 K HA -0.068 4.252 4.320 0.000 0.000 0.207 224 K C 2.247 178.647 176.600 -0.332 0.000 1.049 224 K CA 1.172 57.030 56.287 -0.715 0.000 0.931 224 K CB -0.342 31.916 32.500 -0.404 0.000 0.714 224 K HN 0.304 nan 8.250 nan 0.000 0.440 225 A N 1.007 123.668 122.820 -0.264 0.000 1.902 225 A HA -0.104 4.216 4.320 0.000 0.000 0.217 225 A C 2.312 179.783 177.584 -0.188 0.000 1.181 225 A CA 1.861 53.791 52.037 -0.178 0.000 0.623 225 A CB -0.778 18.133 19.000 -0.148 0.000 0.818 225 A HN 0.481 nan 8.150 nan 0.000 0.443 226 A N -0.047 122.623 122.820 -0.251 0.000 1.902 226 A HA -0.019 4.301 4.320 0.000 0.000 0.217 226 A C 2.332 179.801 177.584 -0.191 0.000 1.181 226 A CA 2.267 54.163 52.037 -0.235 0.000 0.623 226 A CB -1.243 17.571 19.000 -0.311 0.000 0.818 226 A HN 1.183 nan 8.150 nan 0.000 0.443 227 V N -2.869 116.930 119.914 -0.192 0.000 2.667 227 V HA -0.121 4.000 4.120 0.000 0.000 0.252 227 V C 2.095 178.149 176.094 -0.067 0.000 1.065 227 V CA 2.545 64.777 62.300 -0.114 0.000 1.083 227 V CB -1.636 30.215 31.823 0.047 0.000 0.692 227 V HN 0.404 nan 8.190 nan 0.000 0.468 228 T N 1.328 115.838 114.554 -0.073 0.000 2.737 228 T HA -0.014 4.336 4.350 0.000 0.000 0.265 228 T C 2.224 176.889 174.700 -0.058 0.000 1.038 228 T CA 1.998 64.073 62.100 -0.042 0.000 1.144 228 T CB -0.583 68.259 68.868 -0.043 0.000 0.866 228 T HN 0.754 nan 8.240 nan 0.000 0.434 229 A N 1.345 124.112 122.820 -0.088 0.000 1.883 229 A HA -0.031 4.289 4.320 0.000 0.000 0.217 229 A C 2.302 179.829 177.584 -0.095 0.000 1.186 229 A CA 1.482 53.465 52.037 -0.091 0.000 0.624 229 A CB -1.008 17.926 19.000 -0.111 0.000 0.822 229 A HN 0.487 nan 8.150 nan 0.000 0.444 230 L N -0.530 120.620 121.223 -0.122 0.000 2.013 230 L HA -0.204 4.136 4.340 0.000 0.000 0.212 230 L C 2.725 179.550 176.870 -0.076 0.000 1.073 230 L CA 1.861 56.617 54.840 -0.139 0.000 0.753 230 L CB -0.340 41.543 42.059 -0.292 0.000 0.890 230 L HN 0.376 nan 8.230 nan 0.000 0.432 231 A N -0.714 122.082 122.820 -0.039 0.000 2.070 231 A HA -0.195 4.125 4.320 0.000 0.000 0.220 231 A C 2.421 180.001 177.584 -0.006 0.000 1.159 231 A CA 1.535 53.586 52.037 0.023 0.000 0.656 231 A CB -0.837 18.195 19.000 0.052 0.000 0.800 231 A HN 0.705 nan 8.150 nan 0.000 0.453 232 S N -0.743 114.930 115.700 -0.045 0.000 2.419 232 S HA -0.121 4.349 4.470 0.000 0.000 0.233 232 S C 1.716 176.247 174.600 -0.114 0.000 1.016 232 S CA 1.441 59.605 58.200 -0.061 0.000 0.974 232 S CB -0.351 62.811 63.200 -0.063 0.000 0.786 232 S HN 0.301 nan 8.310 nan 0.000 0.492 233 L N 0.043 121.148 121.223 -0.197 0.000 2.084 233 L HA 0.317 4.658 4.340 0.000 0.000 0.202 233 L C 1.376 177.914 176.870 -0.553 0.000 1.074 233 L CA 1.551 56.115 54.840 -0.460 0.000 0.757 233 L CB -0.625 41.047 42.059 -0.644 0.000 0.918 233 L HN 0.452 nan 8.230 nan 0.000 0.444 234 Y N -1.901 118.413 120.300 0.023 0.000 2.563 234 Y HA 0.449 4.999 4.550 0.000 0.000 0.250 234 Y C 1.462 177.388 175.900 0.044 0.000 1.126 234 Y CA 0.079 58.198 58.100 0.031 0.000 1.231 234 Y CB 0.431 38.910 38.460 0.032 0.000 1.288 234 Y HN 0.154 nan 8.280 nan 0.000 0.537 235 G N 1.002 109.889 108.800 0.144 0.000 2.143 235 G HA2 -0.290 3.671 3.960 0.000 0.000 0.248 235 G HA3 -0.290 3.671 3.960 0.000 0.000 0.248 235 G C 0.077 175.072 174.900 0.158 0.000 0.991 235 G CA 0.363 45.537 45.100 0.124 0.000 0.689 235 G HN 0.233 nan 8.290 nan 0.000 0.522 236 T N 1.453 116.133 114.554 0.209 0.000 2.853 236 T HA 0.358 4.708 4.350 0.000 0.000 0.298 236 T C 0.603 175.487 174.700 0.306 0.000 0.978 236 T CA 0.400 62.658 62.100 0.263 0.000 1.152 236 T CB 0.889 69.962 68.868 0.342 0.000 0.914 236 T HN 0.357 nan 8.240 nan 0.000 0.539 237 K N 3.089 123.655 120.400 0.277 0.000 2.262 237 K HA 0.353 4.673 4.320 0.000 0.000 0.282 237 K C -0.867 175.952 176.600 0.365 0.000 1.066 237 K CA -0.354 56.093 56.287 0.266 0.000 0.901 237 K CB 0.560 33.150 32.500 0.149 0.000 1.089 237 K HN 0.375 nan 8.250 nan 0.000 0.476 238 F N 1.880 121.899 119.950 0.115 0.000 2.443 238 F HA 0.305 4.832 4.527 0.000 0.000 0.335 238 F C 0.770 176.651 175.800 0.134 0.000 1.104 238 F CA -0.933 57.142 58.000 0.125 0.000 1.013 238 F CB 1.177 40.265 39.000 0.147 0.000 1.136 238 F HN 0.413 nan 8.300 nan 0.000 0.470 239 N N 1.903 120.707 118.700 0.173 0.000 2.458 239 N HA 0.431 5.171 4.740 0.000 0.000 0.271 239 N C -1.214 174.387 175.510 0.153 0.000 1.210 239 N CA -0.250 52.846 53.050 0.077 0.000 0.978 239 N CB 1.476 39.917 38.487 -0.077 0.000 1.206 239 N HN 0.585 nan 8.380 nan 0.000 0.536 240 Y N -3.564 116.746 120.300 0.017 0.000 2.609 240 Y HA 0.780 5.330 4.550 0.000 0.000 0.336 240 Y C -0.028 175.833 175.900 -0.064 0.000 1.129 240 Y CA -1.087 57.011 58.100 -0.003 0.000 1.040 240 Y CB 1.181 39.685 38.460 0.073 0.000 1.310 240 Y HN 0.718 nan 8.280 nan 0.000 0.460 241 G N 0.276 109.023 108.800 -0.089 0.000 2.343 241 G HA2 0.433 4.393 3.960 0.000 0.000 0.289 241 G HA3 0.433 4.393 3.960 0.000 0.000 0.289 241 G C -1.266 173.003 174.900 -1.052 0.000 1.295 241 G CA -0.585 44.263 45.100 -0.420 0.000 0.869 241 G HN 1.329 nan 8.290 nan 0.000 0.522 242 S N -0.820 114.317 115.700 -0.937 0.000 2.584 242 S HA 0.377 4.847 4.470 0.000 0.000 0.270 242 S C 1.665 176.010 174.600 -0.425 0.000 1.346 242 S CA 0.156 57.913 58.200 -0.737 0.000 1.018 242 S CB 0.860 63.855 63.200 -0.342 0.000 0.899 242 S HN 0.684 nan 8.310 nan 0.000 0.542 243 I N 1.219 121.602 120.570 -0.311 0.000 2.163 243 I HA -0.178 3.993 4.170 0.000 0.000 0.243 243 I C 2.395 178.399 176.117 -0.189 0.000 1.085 243 I CA 1.551 62.717 61.300 -0.223 0.000 1.347 243 I CB -0.374 37.547 38.000 -0.132 0.000 1.044 243 I HN 0.726 nan 8.210 nan 0.000 0.408 244 I N 0.666 121.163 120.570 -0.121 0.000 2.286 244 I HA -0.315 3.856 4.170 0.000 0.000 0.248 244 I C 2.426 178.490 176.117 -0.089 0.000 1.115 244 I CA 1.699 62.959 61.300 -0.066 0.000 1.392 244 I CB -0.077 37.907 38.000 -0.026 0.000 1.065 244 I HN 0.155 nan 8.210 nan 0.000 0.418 245 K N 0.315 120.638 120.400 -0.129 0.000 2.076 245 K HA 0.013 4.333 4.320 0.000 0.000 0.204 245 K C 2.078 178.589 176.600 -0.148 0.000 1.051 245 K CA 1.190 57.404 56.287 -0.122 0.000 0.949 245 K CB -0.134 32.290 32.500 -0.126 0.000 0.726 245 K HN 0.365 nan 8.250 nan 0.000 0.443 246 A N 1.229 123.928 122.820 -0.202 0.000 1.935 246 A HA -0.005 4.315 4.320 0.000 0.000 0.214 246 A C 1.960 179.401 177.584 -0.239 0.000 1.178 246 A CA 1.016 52.926 52.037 -0.212 0.000 0.640 246 A CB -0.282 18.580 19.000 -0.230 0.000 0.825 246 A HN 0.368 nan 8.150 nan 0.000 0.447 247 I N -5.107 115.266 120.570 -0.329 0.000 3.818 247 I HA 0.487 4.657 4.170 0.000 0.000 0.242 247 I C 0.350 176.231 176.117 -0.394 0.000 1.111 247 I CA -0.482 60.499 61.300 -0.532 0.000 1.576 247 I CB 0.238 37.669 38.000 -0.949 0.000 1.572 247 I HN 0.328 nan 8.210 nan 0.000 0.450 248 Y N -0.454 119.815 120.300 -0.051 0.000 2.774 248 Y HA 0.367 4.917 4.550 0.000 0.000 0.346 248 Y C -0.800 175.090 175.900 -0.018 0.000 1.222 248 Y CA -1.249 56.831 58.100 -0.033 0.000 1.088 248 Y CB 0.252 38.696 38.460 -0.026 0.000 1.354 248 Y HN 0.233 nan 8.280 nan 0.000 0.455 249 Q N 1.586 121.534 119.800 0.247 0.000 2.300 249 Q HA 0.562 4.902 4.340 0.000 0.000 0.280 249 Q C -0.993 175.148 176.000 0.236 0.000 1.033 249 Q CA 0.321 56.230 55.803 0.177 0.000 0.903 249 Q CB 0.719 29.521 28.738 0.107 0.000 1.195 249 Q HN 0.848 nan 8.270 nan 0.000 0.386 250 A N 3.345 126.296 122.820 0.218 0.000 2.442 250 A HA 0.490 4.810 4.320 0.000 0.000 0.284 250 A C -0.881 176.825 177.584 0.203 0.000 1.058 250 A CA -0.601 51.567 52.037 0.218 0.000 0.738 250 A CB 1.391 20.554 19.000 0.272 0.000 1.242 250 A HN 0.756 nan 8.150 nan 0.000 0.421 251 S N 1.256 117.049 115.700 0.155 0.000 2.608 251 S HA 0.708 5.178 4.470 0.000 0.000 0.291 251 S C 0.865 175.528 174.600 0.106 0.000 1.146 251 S CA 0.152 58.426 58.200 0.123 0.000 1.043 251 S CB 1.417 64.631 63.200 0.023 0.000 1.037 251 S HN 2.587 nan 8.310 nan 0.000 0.520 252 G N 1.074 109.939 108.800 0.109 0.000 2.176 252 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 252 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 252 G C 0.133 175.246 174.900 0.356 0.000 1.024 252 G CA 0.204 45.454 45.100 0.251 0.000 0.755 252 G HN 1.723 nan 8.290 nan 0.000 0.507 253 S N -1.382 114.463 115.700 0.242 0.000 2.632 253 S HA 0.664 5.134 4.470 0.000 0.000 0.271 253 S C 1.544 176.056 174.600 -0.146 0.000 1.260 253 S CA 0.675 58.957 58.200 0.138 0.000 1.010 253 S CB 1.678 64.953 63.200 0.126 0.000 0.965 253 S HN 0.441 nan 8.310 nan 0.000 0.534 254 T N 2.188 116.428 114.554 -0.523 0.000 2.652 254 T HA -0.145 4.205 4.350 0.000 0.000 0.267 254 T C 1.764 176.130 174.700 -0.556 0.000 1.039 254 T CA 2.036 63.432 62.100 -1.173 0.000 1.153 254 T CB -0.851 67.493 68.868 -0.874 0.000 0.863 254 T HN 0.805 nan 8.240 nan 0.000 0.428 255 I N 0.089 120.522 120.570 -0.228 0.000 2.676 255 I HA -0.036 4.134 4.170 0.000 0.000 0.259 255 I C 1.624 177.727 176.117 -0.024 0.000 1.194 255 I CA 1.338 62.567 61.300 -0.118 0.000 1.473 255 I CB -0.422 37.578 38.000 0.001 0.000 1.096 255 I HN -0.070 nan 8.210 nan 0.000 0.443 256 D N 0.962 121.406 120.400 0.073 0.000 2.117 256 D HA -0.203 4.437 4.640 0.000 0.000 0.197 256 D C 1.624 178.067 176.300 0.238 0.000 0.987 256 D CA 1.432 55.586 54.000 0.256 0.000 0.829 256 D CB -0.373 40.683 40.800 0.427 0.000 0.961 256 D HN 0.667 nan 8.370 nan 0.000 0.460 257 W N 1.807 123.103 121.300 -0.007 0.000 2.379 257 W HA -0.206 4.454 4.660 0.000 0.000 0.307 257 W C 2.482 178.940 176.519 -0.102 0.000 1.200 257 W CA 2.854 60.197 57.345 -0.004 0.000 1.297 257 W CB -0.617 28.895 29.460 0.087 0.000 1.140 257 W HN 0.022 nan 8.180 nan 0.000 0.507 258 T N -2.279 112.107 114.554 -0.281 0.000 2.788 258 T HA -0.349 4.002 4.350 0.000 0.000 0.268 258 T C 1.733 176.196 174.700 -0.396 0.000 1.044 258 T CA 1.570 63.333 62.100 -0.562 0.000 1.139 258 T CB -1.319 67.097 68.868 -0.752 0.000 0.867 258 T HN 0.349 nan 8.240 nan 0.000 0.454 259 Y N 2.887 123.006 120.300 -0.302 0.000 2.224 259 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 259 Y C 2.806 178.576 175.900 -0.216 0.000 1.146 259 Y CA 1.603 59.567 58.100 -0.226 0.000 1.182 259 Y CB -0.448 37.909 38.460 -0.171 0.000 0.983 259 Y HN 0.442 nan 8.280 nan 0.000 0.524 260 S N -0.882 114.723 115.700 -0.158 0.000 2.474 260 S HA -0.146 4.325 4.470 0.000 0.000 0.235 260 S C 1.399 175.759 174.600 -0.400 0.000 0.997 260 S CA 0.851 58.924 58.200 -0.212 0.000 0.949 260 S CB -0.279 62.849 63.200 -0.121 0.000 0.766 260 S HN 0.506 nan 8.310 nan 0.000 0.517 261 Q N 0.647 120.096 119.800 -0.584 0.000 2.365 261 Q HA 0.268 4.608 4.340 0.000 0.000 0.203 261 Q C 1.369 177.147 176.000 -0.370 0.000 0.929 261 Q CA 0.602 56.086 55.803 -0.531 0.000 0.948 261 Q CB -0.047 28.248 28.738 -0.739 0.000 1.043 261 Q HN 0.811 nan 8.270 nan 0.000 0.505 262 G N 1.426 109.978 108.800 -0.414 0.000 2.143 262 G HA2 -0.262 3.698 3.960 0.000 0.000 0.249 262 G HA3 -0.262 3.698 3.960 0.000 0.000 0.249 262 G C 0.174 174.864 174.900 -0.350 0.000 0.981 262 G CA -0.135 44.733 45.100 -0.386 0.000 0.665 262 G HN 0.381 nan 8.290 nan 0.000 0.528 263 I N 1.073 121.440 120.570 -0.339 0.000 2.278 263 I HA 0.193 4.363 4.170 0.000 0.000 0.296 263 I C 1.568 177.545 176.117 -0.234 0.000 1.121 263 I CA -0.062 61.127 61.300 -0.185 0.000 1.267 263 I CB 1.105 39.065 38.000 -0.067 0.000 1.447 263 I HN 0.175 nan 8.210 nan 0.000 0.509 264 K N 5.428 125.635 120.400 -0.322 0.000 2.025 264 K HA -0.117 4.204 4.320 0.000 0.000 0.207 264 K C 0.323 176.703 176.600 -0.366 0.000 1.049 264 K CA 1.387 57.406 56.287 -0.446 0.000 0.933 264 K CB 0.076 32.127 32.500 -0.749 0.000 0.714 264 K HN 0.507 nan 8.250 nan 0.000 0.438 265 Y N 1.499 121.854 120.300 0.091 0.000 2.735 265 Y HA 0.169 4.719 4.550 0.000 0.000 0.354 265 Y C -0.444 175.541 175.900 0.142 0.000 1.288 265 Y CA -0.801 57.378 58.100 0.132 0.000 1.836 265 Y CB 0.492 39.149 38.460 0.328 0.000 1.920 265 Y HN -0.135 nan 8.280 nan 0.000 0.438 266 S N 2.435 118.111 115.700 -0.039 0.000 2.420 266 S HA 0.525 4.995 4.470 0.000 0.000 0.313 266 S C -0.795 173.689 174.600 -0.192 0.000 1.079 266 S CA -0.447 57.783 58.200 0.050 0.000 1.104 266 S CB 0.083 63.310 63.200 0.045 0.000 0.969 266 S HN 0.300 nan 8.310 nan 0.000 0.471 267 F N 0.975 121.084 119.950 0.266 0.000 2.576 267 F HA 0.536 5.064 4.527 0.000 0.000 0.313 267 F C 0.488 176.428 175.800 0.233 0.000 1.078 267 F CA -0.660 57.452 58.000 0.187 0.000 0.921 267 F CB 2.258 41.340 39.000 0.137 0.000 1.232 267 F HN 0.319 nan 8.300 nan 0.000 0.459 268 T N 2.966 117.719 114.554 0.332 0.000 2.824 268 T HA 0.642 4.992 4.350 0.000 0.000 0.282 268 T C -1.155 173.702 174.700 0.262 0.000 0.993 268 T CA -0.323 61.982 62.100 0.342 0.000 0.967 268 T CB 0.343 69.348 68.868 0.230 0.000 0.960 268 T HN 0.303 nan 8.240 nan 0.000 0.441 269 F N 2.628 122.776 119.950 0.331 0.000 2.425 269 F HA 0.524 5.052 4.527 0.000 0.000 0.331 269 F C 0.870 176.862 175.800 0.321 0.000 1.085 269 F CA -0.738 57.465 58.000 0.339 0.000 1.028 269 F CB 1.476 40.694 39.000 0.363 0.000 1.177 269 F HN 0.378 nan 8.300 nan 0.000 0.487 270 E N 4.406 124.872 120.200 0.443 0.000 2.145 270 E HA 0.336 4.686 4.350 0.000 0.000 0.262 270 E C -0.397 176.396 176.600 0.321 0.000 0.883 270 E CA -0.299 56.288 56.400 0.310 0.000 0.748 270 E CB 1.799 31.542 29.700 0.071 0.000 1.140 270 E HN 0.500 nan 8.360 nan 0.000 0.417 271 L N 1.469 122.938 121.223 0.410 0.000 2.600 271 L HA 0.377 4.717 4.340 0.000 0.000 0.221 271 L C 1.268 178.298 176.870 0.267 0.000 1.197 271 L CA -0.789 54.318 54.840 0.445 0.000 0.838 271 L CB 0.177 42.482 42.059 0.411 0.000 1.474 271 L HN 0.259 nan 8.230 nan 0.000 0.514 272 R N 0.476 121.145 120.500 0.282 0.000 2.758 272 R HA -0.021 4.319 4.340 0.000 0.000 0.263 272 R C -0.661 175.755 176.300 0.193 0.000 1.010 272 R CA -0.110 56.105 56.100 0.192 0.000 1.114 272 R CB 0.108 30.517 30.300 0.182 0.000 0.985 272 R HN 0.623 nan 8.270 nan 0.000 0.439 273 D N -0.634 119.834 120.400 0.113 0.000 2.494 273 D HA 0.024 4.664 4.640 0.000 0.000 0.256 273 D C 0.835 177.191 176.300 0.092 0.000 1.197 273 D CA -0.281 53.760 54.000 0.068 0.000 1.096 273 D CB -0.369 40.454 40.800 0.039 0.000 1.191 273 D HN 0.484 nan 8.370 nan 0.000 0.608 274 T N -5.370 109.204 114.554 0.033 0.000 3.105 274 T HA 0.514 4.864 4.350 0.000 0.000 0.253 274 T C 1.203 175.939 174.700 0.060 0.000 1.047 274 T CA 0.331 62.482 62.100 0.085 0.000 0.944 274 T CB -0.156 68.724 68.868 0.019 0.000 1.016 274 T HN 0.907 nan 8.240 nan 0.000 0.544 275 G N 1.568 110.234 108.800 -0.223 0.000 2.485 275 G HA2 -0.187 3.774 3.960 0.000 0.000 0.181 275 G HA3 -0.187 3.774 3.960 0.000 0.000 0.181 275 G C 0.864 175.533 174.900 -0.386 0.000 0.999 275 G CA 0.221 45.064 45.100 -0.428 0.000 0.721 275 G HN 0.473 nan 8.290 nan 0.000 0.486 276 R N -0.478 119.837 120.500 -0.308 0.000 2.083 276 R HA -0.038 4.303 4.340 0.000 0.000 0.237 276 R C 1.935 177.894 176.300 -0.569 0.000 1.137 276 R CA 2.351 58.209 56.100 -0.403 0.000 0.951 276 R CB -0.231 29.832 30.300 -0.396 0.000 0.851 276 R HN 0.484 nan 8.270 nan 0.000 0.434 277 Y N -1.050 119.106 120.300 -0.241 0.000 2.535 277 Y HA 0.309 4.859 4.550 0.000 0.000 0.266 277 Y C 1.585 177.252 175.900 -0.388 0.000 1.088 277 Y CA 0.410 58.371 58.100 -0.231 0.000 1.285 277 Y CB 0.351 38.730 38.460 -0.134 0.000 1.166 277 Y HN 0.436 nan 8.280 nan 0.000 0.525 278 G N 1.103 109.548 108.800 -0.591 0.000 2.591 278 G HA2 -0.392 3.568 3.960 0.000 0.000 0.298 278 G HA3 -0.392 3.568 3.960 0.000 0.000 0.298 278 G C 0.736 175.264 174.900 -0.619 0.000 1.195 278 G CA 0.751 45.039 45.100 -1.353 0.000 0.989 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N 1.084 120.983 119.950 -0.085 0.000 2.407 279 F HA 0.273 4.800 4.527 0.000 0.000 0.299 279 F C 2.103 177.852 175.800 -0.086 0.000 1.097 279 F CA 0.975 58.995 58.000 0.033 0.000 1.422 279 F CB -0.185 38.834 39.000 0.032 0.000 1.067 279 F HN 0.159 nan 8.300 nan 0.000 0.539 280 L N 1.370 122.611 121.223 0.030 0.000 2.934 280 L HA 0.207 4.547 4.340 0.000 0.000 0.233 280 L C -0.159 176.716 176.870 0.009 0.000 1.358 280 L CA -0.560 54.253 54.840 -0.045 0.000 1.233 280 L CB -0.507 41.525 42.059 -0.046 0.000 1.594 280 L HN 0.008 nan 8.230 nan 0.000 0.439 281 L N 2.362 123.622 121.223 0.062 0.000 2.455 281 L HA 0.266 4.606 4.340 0.000 0.000 0.272 281 L C -1.951 174.951 176.870 0.052 0.000 1.174 281 L CA -0.988 53.886 54.840 0.057 0.000 0.869 281 L CB 0.225 42.379 42.059 0.158 0.000 1.130 281 L HN 0.008 nan 8.230 nan 0.000 0.474 282 P HA 0.023 nan 4.420 nan 0.000 0.266 282 P C -0.045 177.248 177.300 -0.013 0.000 1.195 282 P CA 0.253 63.255 63.100 -0.163 0.000 0.768 282 P CB 0.743 32.210 31.700 -0.388 0.000 0.838 283 A N 3.060 125.890 122.820 0.016 0.000 2.024 283 A HA -0.194 4.127 4.320 0.000 0.000 0.220 283 A C 2.029 179.490 177.584 -0.206 0.000 1.164 283 A CA 2.122 54.017 52.037 -0.236 0.000 0.643 283 A CB -1.511 17.338 19.000 -0.252 0.000 0.806 283 A HN 0.608 nan 8.150 nan 0.000 0.451 284 S N -0.799 114.816 115.700 -0.141 0.000 2.507 284 S HA -0.134 4.336 4.470 0.000 0.000 0.235 284 S C 1.476 175.991 174.600 -0.141 0.000 0.988 284 S CA 1.148 59.271 58.200 -0.129 0.000 0.944 284 S CB -0.315 62.820 63.200 -0.108 0.000 0.762 284 S HN 0.725 nan 8.310 nan 0.000 0.526 285 Q N -0.076 119.641 119.800 -0.138 0.000 2.319 285 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 285 Q C 1.559 177.484 176.000 -0.125 0.000 0.896 285 Q CA -0.030 55.696 55.803 -0.128 0.000 0.942 285 Q CB -0.126 28.563 28.738 -0.082 0.000 1.083 285 Q HN 0.589 nan 8.270 nan 0.000 0.510 286 I N 0.679 121.156 120.570 -0.155 0.000 2.127 286 I HA -0.332 3.838 4.170 0.000 0.000 0.241 286 I C 2.116 178.088 176.117 -0.241 0.000 1.075 286 I CA 1.552 62.751 61.300 -0.169 0.000 1.334 286 I CB -0.167 37.690 38.000 -0.239 0.000 1.040 286 I HN 0.208 nan 8.210 nan 0.000 0.405 287 I N 0.263 120.682 120.570 -0.253 0.000 2.202 287 I HA -0.162 4.008 4.170 0.000 0.000 0.242 287 I C -0.452 175.424 176.117 -0.401 0.000 1.091 287 I CA 1.358 62.419 61.300 -0.399 0.000 1.368 287 I CB -1.553 36.330 38.000 -0.194 0.000 1.058 287 I HN 0.149 nan 8.210 nan 0.000 0.410 288 P HA -0.133 nan 4.420 nan 0.000 0.215 288 P C 1.648 178.900 177.300 -0.080 0.000 1.153 288 P CA 1.585 64.569 63.100 -0.193 0.000 0.853 288 P CB -0.132 31.250 31.700 -0.531 0.000 0.788 289 T N -0.466 114.018 114.554 -0.117 0.000 2.684 289 T HA -0.168 4.183 4.350 0.000 0.000 0.267 289 T C 1.903 176.562 174.700 -0.068 0.000 1.036 289 T CA 1.824 63.915 62.100 -0.015 0.000 1.148 289 T CB -1.004 67.879 68.868 0.026 0.000 0.863 289 T HN 0.051 nan 8.240 nan 0.000 0.436 290 A N 1.575 124.216 122.820 -0.299 0.000 1.902 290 A HA -0.120 4.200 4.320 0.000 0.000 0.217 290 A C 2.260 179.593 177.584 -0.419 0.000 1.181 290 A CA 1.625 53.404 52.037 -0.430 0.000 0.623 290 A CB -0.446 18.006 19.000 -0.912 0.000 0.818 290 A HN 0.458 nan 8.150 nan 0.000 0.443 291 K N -0.069 119.932 120.400 -0.664 0.000 2.009 291 K HA -0.217 4.103 4.320 0.000 0.000 0.210 291 K C 2.131 178.746 176.600 0.024 0.000 1.049 291 K CA 1.780 57.867 56.287 -0.333 0.000 0.929 291 K CB -0.254 32.146 32.500 -0.166 0.000 0.714 291 K HN 0.857 nan 8.250 nan 0.000 0.440 292 E N 0.238 120.472 120.200 0.057 0.000 2.106 292 E HA -0.135 4.215 4.350 0.000 0.000 0.192 292 E C 1.628 178.232 176.600 0.006 0.000 0.984 292 E CA 1.487 57.914 56.400 0.045 0.000 0.806 292 E CB -0.367 29.405 29.700 0.120 0.000 0.750 292 E HN 0.080 nan 8.360 nan 0.000 0.458 293 T N 0.810 115.394 114.554 0.050 0.000 2.821 293 T HA -0.182 4.168 4.350 0.000 0.000 0.267 293 T C 1.219 175.895 174.700 -0.040 0.000 1.046 293 T CA 1.163 63.247 62.100 -0.026 0.000 1.139 293 T CB -0.528 68.392 68.868 0.087 0.000 0.871 293 T HN 0.411 nan 8.240 nan 0.000 0.454 294 W N 1.935 123.210 121.300 -0.042 0.000 2.342 294 W HA -0.119 4.541 4.660 0.000 0.000 0.297 294 W C 1.571 178.022 176.519 -0.113 0.000 1.213 294 W CA 0.825 58.112 57.345 -0.098 0.000 1.251 294 W CB -0.361 29.225 29.460 0.210 0.000 1.136 294 W HN 0.248 nan 8.180 nan 0.000 0.526 295 L N 0.762 121.948 121.223 -0.062 0.000 2.042 295 L HA -0.228 4.112 4.340 0.000 0.000 0.210 295 L C 2.826 179.558 176.870 -0.229 0.000 1.076 295 L CA 1.558 56.300 54.840 -0.163 0.000 0.749 295 L CB -1.407 40.605 42.059 -0.078 0.000 0.893 295 L HN -0.057 nan 8.230 nan 0.000 0.432 296 A N 0.261 122.967 122.820 -0.190 0.000 1.902 296 A HA -0.150 4.170 4.320 0.000 0.000 0.217 296 A C 2.252 179.719 177.584 -0.196 0.000 1.181 296 A CA 1.301 53.253 52.037 -0.142 0.000 0.623 296 A CB -0.657 18.366 19.000 0.039 0.000 0.818 296 A HN 0.345 nan 8.150 nan 0.000 0.443 297 L N -0.604 120.417 121.223 -0.338 0.000 2.042 297 L HA -0.204 4.136 4.340 0.000 0.000 0.210 297 L C 2.569 179.134 176.870 -0.508 0.000 1.076 297 L CA 1.126 55.700 54.840 -0.443 0.000 0.749 297 L CB -0.614 41.043 42.059 -0.669 0.000 0.893 297 L HN 0.370 nan 8.230 nan 0.000 0.432 298 L N -0.791 120.032 121.223 -0.666 0.000 2.042 298 L HA -0.229 4.111 4.340 0.000 0.000 0.210 298 L C 2.648 179.351 176.870 -0.279 0.000 1.076 298 L CA 1.589 56.126 54.840 -0.504 0.000 0.749 298 L CB -0.888 40.881 42.059 -0.483 0.000 0.893 298 L HN 0.298 nan 8.230 nan 0.000 0.432 299 T N 0.146 114.550 114.554 -0.250 0.000 2.708 299 T HA -0.170 4.180 4.350 0.000 0.000 0.266 299 T C 1.886 176.476 174.700 -0.184 0.000 1.037 299 T CA 1.472 63.462 62.100 -0.185 0.000 1.146 299 T CB -0.226 68.528 68.868 -0.191 0.000 0.865 299 T HN 0.201 nan 8.240 nan 0.000 0.435 300 I N 0.677 121.105 120.570 -0.236 0.000 2.226 300 I HA -0.173 3.997 4.170 0.000 0.000 0.245 300 I C 2.548 178.576 176.117 -0.149 0.000 1.100 300 I CA 1.317 62.476 61.300 -0.235 0.000 1.374 300 I CB -0.372 37.470 38.000 -0.263 0.000 1.057 300 I HN 0.245 nan 8.210 nan 0.000 0.413 301 M N -0.222 119.292 119.600 -0.143 0.000 2.117 301 M HA -0.179 4.301 4.480 0.000 0.000 0.262 301 M C 2.242 178.499 176.300 -0.072 0.000 1.065 301 M CA 1.579 56.824 55.300 -0.092 0.000 1.114 301 M CB -0.438 32.095 32.600 -0.112 0.000 1.361 301 M HN 0.177 nan 8.290 nan 0.000 0.408 302 E N -0.515 119.637 120.200 -0.079 0.000 2.047 302 E HA -0.230 4.120 4.350 0.000 0.000 0.191 302 E C 1.824 178.412 176.600 -0.021 0.000 0.987 302 E CA 1.505 57.876 56.400 -0.048 0.000 0.799 302 E CB -0.527 29.143 29.700 -0.049 0.000 0.752 302 E HN 0.624 nan 8.360 nan 0.000 0.449 303 H N 0.641 119.631 119.070 -0.134 0.000 2.319 303 H HA -0.093 4.463 4.556 0.000 0.000 0.299 303 H C 2.036 177.258 175.328 -0.177 0.000 1.092 303 H CA 2.438 58.396 56.048 -0.150 0.000 1.302 303 H CB 0.065 29.632 29.762 -0.325 0.000 1.373 303 H HN 0.010 nan 8.280 nan 0.000 0.497 304 T N 0.949 115.396 114.554 -0.179 0.000 2.684 304 T HA -0.189 4.161 4.350 0.000 0.000 0.267 304 T C 2.030 176.740 174.700 0.018 0.000 1.036 304 T CA 1.321 63.334 62.100 -0.144 0.000 1.148 304 T CB -0.518 68.331 68.868 -0.031 0.000 0.863 304 T HN 0.237 nan 8.240 nan 0.000 0.436 305 L N 1.674 122.897 121.223 -0.001 0.000 2.013 305 L HA -0.119 4.221 4.340 0.000 0.000 0.212 305 L C 1.664 178.527 176.870 -0.012 0.000 1.073 305 L CA 1.907 56.748 54.840 0.002 0.000 0.753 305 L CB -0.688 41.358 42.059 -0.022 0.000 0.890 305 L HN 0.273 nan 8.230 nan 0.000 0.432 306 N N -2.394 116.285 118.700 -0.035 0.000 2.461 306 N HA -0.023 4.718 4.740 0.000 0.000 0.188 306 N C -0.363 174.960 175.510 -0.311 0.000 1.134 306 N CA 0.181 53.147 53.050 -0.140 0.000 0.878 306 N CB 0.047 38.431 38.487 -0.172 0.000 0.972 306 N HN 0.454 nan 8.380 nan 0.000 0.456 307 H N -0.038 118.951 119.070 -0.136 0.000 2.386 307 H HA 0.243 4.799 4.556 0.000 0.000 0.232 307 H C -2.048 173.316 175.328 0.061 0.000 1.416 307 H CA -1.645 54.374 56.048 -0.048 0.000 1.285 307 H CB 0.208 29.945 29.762 -0.042 0.000 1.625 307 H HN 0.186 nan 8.280 nan 0.000 0.521 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.156 63.100 0.093 0.000 0.800 308 P CB 0.000 31.724 31.700 0.041 0.000 0.726