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 3my7_1_C DATA FIRST_RESID 2 DATA SEQUENCE PVTNXAELDA XIARVKKAQE EFATYSQEQV DKIFRAASLA ANQARIPLAQ DATA SEQUENCE QAVEESGXGI VEDKVIKNHF ASEFIYNKYK DEQTCGILEE DDXXGTXTIA DATA SEQUENCE EPVGIICGIV PTTNPTSTAI FKSLISLKTR NGIIFSPHPR AKNSTNDAAK DATA SEQUENCE LVLDAAVAAG APKDIIGWID QPSVELSNAL XKHDDIALIL ATGGPGXVKA DATA SEQUENCE AYSSGKPAIG VGAGNVPVVI DETADIKRAV ASVLXSKTFD NGVVCASEQA DATA SEQUENCE VIVVDEVYDE VKERFASHKA HVLSKTDADK VRKVLLIXXA LNAKIVGQPA DATA SEQUENCE TAIAEXAGVK VPADTKVLIG EGLGKVSYDD AFAHEKLSPT LGXFRADNFE DATA SEQUENCE DAVAQAVTXV EIGGIGHTSG LYTNQDVNAD RIRYFGDKXK TARILINIPT DATA SEQUENCE THXXXXXXXX XXXXXXXXXX XXXXXXXXXX ENVGPKHLIN KKTVAKRA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.118 63.100 0.031 0.000 0.800 2 P CB 0.000 31.720 31.700 0.033 0.000 0.726 3 V N 2.037 121.963 119.914 0.020 0.000 2.266 3 V HA 0.416 4.535 4.120 -0.002 0.000 0.271 3 V C 1.189 177.302 176.094 0.033 0.000 1.032 3 V CA 0.565 62.867 62.300 0.004 0.000 0.806 3 V CB 1.065 32.873 31.823 -0.027 0.000 1.052 3 V HN 0.958 nan 8.190 nan 0.000 0.449 4 T N 0.397 114.965 114.554 0.023 0.000 3.043 4 T HA 0.252 4.602 4.350 -0.002 0.000 0.272 4 T C 0.380 175.092 174.700 0.019 0.000 0.990 4 T CA 0.200 62.316 62.100 0.027 0.000 0.897 4 T CB -0.038 68.847 68.868 0.028 0.000 1.111 4 T HN 0.691 nan 8.240 nan 0.000 0.529 8 E N 0.034 120.228 120.200 -0.010 0.000 2.107 8 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 8 E C 1.840 178.416 176.600 -0.041 0.000 0.982 8 E CA 1.347 57.733 56.400 -0.025 0.000 0.809 8 E CB -0.056 29.632 29.700 -0.019 0.000 0.756 8 E HN 0.500 nan 8.360 nan 0.000 0.459 9 L N 1.425 122.629 121.223 -0.031 0.000 2.012 9 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 9 L C 1.499 178.327 176.870 -0.070 0.000 1.073 9 L CA 1.933 56.745 54.840 -0.048 0.000 0.748 9 L CB -0.284 41.764 42.059 -0.019 0.000 0.891 9 L HN 0.006 nan 8.230 nan 0.000 0.431 10 D N 0.087 120.474 120.400 -0.022 0.000 2.117 10 D HA -0.018 4.621 4.640 -0.002 0.000 0.197 10 D C 1.267 177.549 176.300 -0.029 0.000 0.987 10 D CA 1.086 55.090 54.000 0.007 0.000 0.829 10 D CB -0.360 40.485 40.800 0.075 0.000 0.961 10 D HN 0.494 nan 8.370 nan 0.000 0.460 14 A N 1.532 124.285 122.820 -0.111 0.000 1.892 14 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 14 A C 2.172 179.717 177.584 -0.066 0.000 1.188 14 A CA 2.240 54.241 52.037 -0.060 0.000 0.631 14 A CB -0.644 18.338 19.000 -0.029 0.000 0.822 14 A HN 0.371 nan 8.150 nan 0.000 0.447 15 R N -0.869 119.581 120.500 -0.083 0.000 2.096 15 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 15 R C 2.046 178.289 176.300 -0.096 0.000 1.127 15 R CA 1.533 57.581 56.100 -0.086 0.000 0.968 15 R CB -0.491 29.747 30.300 -0.103 0.000 0.861 15 R HN 0.440 nan 8.270 nan 0.000 0.440 16 V N 1.227 121.070 119.914 -0.117 0.000 2.379 16 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 16 V C 2.372 178.416 176.094 -0.083 0.000 1.044 16 V CA 1.614 63.844 62.300 -0.116 0.000 1.036 16 V CB -0.476 31.262 31.823 -0.142 0.000 0.664 16 V HN 0.319 nan 8.190 nan 0.000 0.453 17 K N 1.068 121.423 120.400 -0.075 0.000 2.020 17 K HA -0.284 4.035 4.320 -0.002 0.000 0.212 17 K C 2.412 178.996 176.600 -0.028 0.000 1.050 17 K CA 2.502 58.762 56.287 -0.045 0.000 0.929 17 K CB -0.323 32.158 32.500 -0.032 0.000 0.714 17 K HN 0.441 nan 8.250 nan 0.000 0.443 18 K N 0.445 120.827 120.400 -0.030 0.000 2.032 18 K HA -0.078 4.241 4.320 -0.002 0.000 0.209 18 K C 2.197 178.789 176.600 -0.013 0.000 1.048 18 K CA 1.782 58.059 56.287 -0.016 0.000 0.927 18 K CB -1.360 31.128 32.500 -0.019 0.000 0.712 18 K HN 0.477 nan 8.250 nan 0.000 0.441 19 A N 0.642 123.439 122.820 -0.038 0.000 1.892 19 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 19 A C 2.388 179.959 177.584 -0.022 0.000 1.188 19 A CA 2.051 54.055 52.037 -0.056 0.000 0.631 19 A CB -0.488 18.448 19.000 -0.108 0.000 0.822 19 A HN 0.611 nan 8.150 nan 0.000 0.447 20 Q N -0.085 119.713 119.800 -0.003 0.000 2.084 20 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 20 Q C 1.881 177.917 176.000 0.059 0.000 0.978 20 Q CA 2.150 57.986 55.803 0.055 0.000 0.844 20 Q CB -0.299 28.451 28.738 0.021 0.000 0.898 20 Q HN 0.807 nan 8.270 nan 0.000 0.426 21 E N 0.272 120.492 120.200 0.032 0.000 2.049 21 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 21 E C 1.996 178.637 176.600 0.070 0.000 1.007 21 E CA 1.349 57.772 56.400 0.037 0.000 0.809 21 E CB -0.079 29.636 29.700 0.024 0.000 0.749 21 E HN 0.391 nan 8.360 nan 0.000 0.450 22 E N -0.266 119.987 120.200 0.089 0.000 2.106 22 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 22 E C 1.880 178.623 176.600 0.237 0.000 0.984 22 E CA 0.459 56.957 56.400 0.163 0.000 0.806 22 E CB -0.067 29.739 29.700 0.177 0.000 0.750 22 E HN 0.156 nan 8.360 nan 0.000 0.458 23 F N 1.504 121.375 119.950 -0.132 0.000 2.161 23 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 23 F C 2.176 177.888 175.800 -0.147 0.000 1.089 23 F CA 1.106 58.879 58.000 -0.378 0.000 1.282 23 F CB -0.820 37.968 39.000 -0.353 0.000 1.010 23 F HN -0.017 nan 8.300 nan 0.000 0.485 24 A N -0.622 122.205 122.820 0.012 0.000 2.032 24 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 24 A C 2.085 179.673 177.584 0.007 0.000 1.165 24 A CA 2.364 54.370 52.037 -0.051 0.000 0.645 24 A CB -1.416 17.576 19.000 -0.014 0.000 0.807 24 A HN 0.475 nan 8.150 nan 0.000 0.453 25 T N -4.281 110.351 114.554 0.131 0.000 3.107 25 T HA 0.218 4.567 4.350 -0.002 0.000 0.249 25 T C 0.447 175.265 174.700 0.196 0.000 1.096 25 T CA -0.374 61.808 62.100 0.137 0.000 1.012 25 T CB -0.531 68.409 68.868 0.120 0.000 0.977 25 T HN 0.381 nan 8.240 nan 0.000 0.527 26 Y N 3.144 123.436 120.300 -0.012 0.000 2.480 26 Y HA 0.297 4.846 4.550 -0.002 0.000 0.338 26 Y C 1.432 177.306 175.900 -0.043 0.000 1.220 26 Y CA -0.792 57.311 58.100 0.005 0.000 1.430 26 Y CB 0.654 39.149 38.460 0.058 0.000 1.311 26 Y HN 0.277 nan 8.280 nan 0.000 0.575 27 S N 1.317 117.064 115.700 0.079 0.000 2.652 27 S HA 0.057 4.526 4.470 -0.002 0.000 0.270 27 S C 0.813 175.437 174.600 0.040 0.000 1.243 27 S CA -0.894 57.324 58.200 0.031 0.000 0.999 27 S CB 1.614 64.818 63.200 0.006 0.000 0.973 27 S HN 0.780 nan 8.310 nan 0.000 0.544 28 Q N 0.897 120.701 119.800 0.008 0.000 2.217 28 Q HA -0.132 4.207 4.340 -0.002 0.000 0.209 28 Q C 2.310 178.335 176.000 0.042 0.000 0.988 28 Q CA 2.636 58.440 55.803 0.003 0.000 0.878 28 Q CB -0.895 27.834 28.738 -0.014 0.000 0.909 28 Q HN 0.988 nan 8.270 nan 0.000 0.424 29 E N -0.220 120.010 120.200 0.049 0.000 2.122 29 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 29 E C 1.751 178.413 176.600 0.103 0.000 0.977 29 E CA 0.979 57.419 56.400 0.068 0.000 0.820 29 E CB -0.544 29.183 29.700 0.046 0.000 0.770 29 E HN 0.656 nan 8.360 nan 0.000 0.462 30 Q N -0.180 119.686 119.800 0.111 0.000 2.020 30 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 30 Q C 2.483 178.652 176.000 0.281 0.000 0.982 30 Q CA 1.792 57.702 55.803 0.178 0.000 0.838 30 Q CB -0.241 28.588 28.738 0.152 0.000 0.899 30 Q HN 0.457 nan 8.270 nan 0.000 0.423 31 V N 1.310 121.382 119.914 0.263 0.000 2.343 31 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 31 V C 1.492 177.729 176.094 0.238 0.000 1.051 31 V CA 2.023 64.467 62.300 0.240 0.000 1.036 31 V CB -0.491 31.355 31.823 0.038 0.000 0.654 31 V HN 0.362 nan 8.190 nan 0.000 0.451 32 D N -0.265 120.248 120.400 0.188 0.000 2.117 32 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 32 D C 2.183 178.665 176.300 0.304 0.000 0.987 32 D CA 1.327 55.473 54.000 0.244 0.000 0.829 32 D CB -0.244 40.659 40.800 0.171 0.000 0.961 32 D HN 0.426 nan 8.370 nan 0.000 0.460 33 K N 0.504 121.040 120.400 0.227 0.000 2.097 33 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 33 K C 2.153 178.872 176.600 0.199 0.000 1.049 33 K CA 0.761 57.160 56.287 0.188 0.000 0.933 33 K CB -0.173 32.412 32.500 0.142 0.000 0.717 33 K HN 0.086 nan 8.250 nan 0.000 0.442 34 I N 0.665 121.386 120.570 0.251 0.000 2.226 34 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 34 I C 2.222 178.500 176.117 0.268 0.000 1.100 34 I CA 1.013 62.458 61.300 0.242 0.000 1.374 34 I CB -0.283 37.890 38.000 0.289 0.000 1.057 34 I HN 0.160 nan 8.210 nan 0.000 0.413 35 F N 1.908 121.966 119.950 0.179 0.000 2.095 35 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 35 F C 2.698 178.613 175.800 0.190 0.000 1.104 35 F CA 1.954 60.078 58.000 0.207 0.000 1.232 35 F CB -0.413 38.733 39.000 0.243 0.000 0.987 35 F HN -0.096 nan 8.300 nan 0.000 0.475 36 R N 0.901 121.482 120.500 0.135 0.000 2.073 36 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 36 R C 2.171 178.308 176.300 -0.272 0.000 1.134 36 R CA 1.843 57.786 56.100 -0.262 0.000 0.952 36 R CB -1.217 29.032 30.300 -0.084 0.000 0.850 36 R HN 0.262 nan 8.270 nan 0.000 0.433 37 A N 0.165 122.936 122.820 -0.082 0.000 1.930 37 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 37 A C 2.351 179.893 177.584 -0.069 0.000 1.175 37 A CA 1.623 53.622 52.037 -0.064 0.000 0.627 37 A CB -0.891 18.110 19.000 0.003 0.000 0.815 37 A HN 0.529 nan 8.150 nan 0.000 0.443 38 A N 0.059 122.852 122.820 -0.045 0.000 1.930 38 A HA 0.027 4.346 4.320 -0.002 0.000 0.215 38 A C 2.477 180.012 177.584 -0.082 0.000 1.176 38 A CA 1.862 53.885 52.037 -0.024 0.000 0.632 38 A CB -0.796 18.233 19.000 0.047 0.000 0.819 38 A HN 0.906 nan 8.150 nan 0.000 0.445 39 S N -0.228 115.354 115.700 -0.197 0.000 2.368 39 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 39 S C 2.081 176.563 174.600 -0.196 0.000 1.029 39 S CA 1.788 59.845 58.200 -0.237 0.000 0.988 39 S CB -1.257 61.680 63.200 -0.440 0.000 0.838 39 S HN 1.083 nan 8.310 nan 0.000 0.462 40 L N 1.788 122.867 121.223 -0.241 0.000 2.017 40 L HA 0.409 4.748 4.340 -0.002 0.000 0.208 40 L C 3.290 180.106 176.870 -0.090 0.000 1.073 40 L CA 2.228 56.963 54.840 -0.174 0.000 0.745 40 L CB -2.331 39.618 42.059 -0.183 0.000 0.894 40 L HN 0.700 nan 8.230 nan 0.000 0.432 41 A N -0.641 122.136 122.820 -0.072 0.000 1.908 41 A HA 0.060 4.379 4.320 -0.002 0.000 0.218 41 A C 2.817 180.386 177.584 -0.025 0.000 1.181 41 A CA 2.654 54.669 52.037 -0.038 0.000 0.627 41 A CB -1.031 17.955 19.000 -0.024 0.000 0.818 41 A HN 1.355 nan 8.150 nan 0.000 0.445 42 A N 0.239 123.044 122.820 -0.025 0.000 1.858 42 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 42 A C 2.007 179.595 177.584 0.007 0.000 1.190 42 A CA 2.188 54.223 52.037 -0.004 0.000 0.617 42 A CB -0.812 18.193 19.000 0.008 0.000 0.827 42 A HN 0.590 nan 8.150 nan 0.000 0.443 43 N N -0.447 118.255 118.700 0.002 0.000 2.094 43 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 43 N C 2.043 177.575 175.510 0.037 0.000 1.023 43 N CA 2.661 55.736 53.050 0.041 0.000 0.857 43 N CB -0.550 37.963 38.487 0.043 0.000 1.013 43 N HN 0.539 nan 8.380 nan 0.000 0.426 44 Q N -0.411 119.393 119.800 0.006 0.000 2.224 44 Q HA 0.198 4.537 4.340 -0.002 0.000 0.203 44 Q C 1.952 177.951 176.000 -0.001 0.000 0.970 44 Q CA 1.613 57.416 55.803 -0.001 0.000 0.865 44 Q CB -0.958 27.772 28.738 -0.014 0.000 0.922 44 Q HN 0.578 nan 8.270 nan 0.000 0.445 45 A N -0.334 122.486 122.820 -0.001 0.000 2.307 45 A HA 0.269 4.588 4.320 -0.002 0.000 0.218 45 A C 1.845 179.431 177.584 0.003 0.000 1.228 45 A CA 0.389 52.423 52.037 -0.005 0.000 0.857 45 A CB -0.267 18.725 19.000 -0.013 0.000 0.897 45 A HN 0.579 nan 8.150 nan 0.000 0.495 46 R N -0.178 120.335 120.500 0.021 0.000 2.224 46 R HA -0.268 4.072 4.340 -0.002 0.000 0.251 46 R C 1.555 177.865 176.300 0.016 0.000 1.123 46 R CA 2.640 58.761 56.100 0.036 0.000 0.944 46 R CB -0.465 29.863 30.300 0.047 0.000 0.910 46 R HN 0.638 nan 8.270 nan 0.000 0.440 47 I N -0.379 120.193 120.570 0.004 0.000 2.235 47 I HA -0.131 4.038 4.170 -0.002 0.000 0.241 47 I C -0.984 175.124 176.117 -0.014 0.000 1.085 47 I CA 0.458 61.754 61.300 -0.007 0.000 1.378 47 I CB -1.037 36.958 38.000 -0.010 0.000 1.076 47 I HN 0.186 nan 8.210 nan 0.000 0.415 48 P HA -0.166 nan 4.420 nan 0.000 0.215 48 P C 2.058 179.341 177.300 -0.029 0.000 1.153 48 P CA 1.616 64.703 63.100 -0.022 0.000 0.853 48 P CB -0.078 31.608 31.700 -0.023 0.000 0.788 49 L N -0.871 120.335 121.223 -0.028 0.000 2.042 49 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 49 L C 2.604 179.454 176.870 -0.035 0.000 1.076 49 L CA 1.768 56.586 54.840 -0.037 0.000 0.749 49 L CB -1.137 40.902 42.059 -0.033 0.000 0.893 49 L HN -0.034 nan 8.230 nan 0.000 0.432 50 A N -0.646 122.159 122.820 -0.024 0.000 1.898 50 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 50 A C 2.194 179.756 177.584 -0.036 0.000 1.181 50 A CA 1.380 53.400 52.037 -0.029 0.000 0.620 50 A CB -0.410 18.577 19.000 -0.021 0.000 0.819 50 A HN 0.440 nan 8.150 nan 0.000 0.442 51 Q N -0.948 118.833 119.800 -0.032 0.000 2.050 51 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 51 Q C 2.375 178.353 176.000 -0.035 0.000 0.980 51 Q CA 1.836 57.619 55.803 -0.033 0.000 0.840 51 Q CB -0.198 28.523 28.738 -0.028 0.000 0.898 51 Q HN 0.859 nan 8.270 nan 0.000 0.424 52 Q N 0.025 119.802 119.800 -0.038 0.000 2.119 52 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 52 Q C 1.931 177.905 176.000 -0.044 0.000 0.972 52 Q CA 1.207 56.986 55.803 -0.041 0.000 0.847 52 Q CB -0.095 28.614 28.738 -0.048 0.000 0.903 52 Q HN 0.367 nan 8.270 nan 0.000 0.433 53 A N 0.111 122.903 122.820 -0.046 0.000 1.877 53 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 53 A C 2.202 179.759 177.584 -0.045 0.000 1.186 53 A CA 1.523 53.532 52.037 -0.048 0.000 0.620 53 A CB -0.739 18.231 19.000 -0.049 0.000 0.822 53 A HN 0.294 nan 8.150 nan 0.000 0.443 54 V N 0.126 120.012 119.914 -0.046 0.000 2.295 54 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 54 V C 3.112 179.183 176.094 -0.039 0.000 1.049 54 V CA 2.653 64.925 62.300 -0.046 0.000 1.024 54 V CB -1.400 30.393 31.823 -0.049 0.000 0.648 54 V HN 0.788 nan 8.190 nan 0.000 0.447 55 E N -0.095 120.085 120.200 -0.035 0.000 2.031 55 E HA -0.313 4.036 4.350 -0.002 0.000 0.193 55 E C 2.155 178.740 176.600 -0.026 0.000 0.994 55 E CA 1.661 58.044 56.400 -0.029 0.000 0.800 55 E CB -0.623 29.061 29.700 -0.027 0.000 0.752 55 E HN 0.748 nan 8.360 nan 0.000 0.447 56 E N 0.245 120.428 120.200 -0.028 0.000 2.047 56 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 56 E C 2.495 179.084 176.600 -0.018 0.000 0.987 56 E CA 1.574 57.961 56.400 -0.022 0.000 0.799 56 E CB -0.051 29.634 29.700 -0.024 0.000 0.752 56 E HN 0.612 nan 8.360 nan 0.000 0.449 57 S N -0.284 115.400 115.700 -0.026 0.000 2.428 57 S HA 0.087 4.556 4.470 -0.002 0.000 0.230 57 S C 1.196 175.778 174.600 -0.031 0.000 1.014 57 S CA 0.655 58.837 58.200 -0.029 0.000 0.957 57 S CB -0.349 62.824 63.200 -0.044 0.000 0.784 57 S HN 0.510 nan 8.310 nan 0.000 0.499 61 I N 1.383 121.872 120.570 -0.134 0.000 2.439 61 I HA 0.220 4.389 4.170 -0.002 0.000 0.285 61 I C 1.389 177.427 176.117 -0.131 0.000 1.021 61 I CA -0.827 60.395 61.300 -0.129 0.000 1.091 61 I CB 1.956 39.864 38.000 -0.155 0.000 1.242 61 I HN 0.290 nan 8.210 nan 0.000 0.439 62 V N 5.376 125.236 119.914 -0.089 0.000 2.250 62 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 62 V C 2.389 178.438 176.094 -0.075 0.000 1.060 62 V CA 2.324 64.581 62.300 -0.071 0.000 1.030 62 V CB -0.567 31.226 31.823 -0.050 0.000 0.643 62 V HN 0.870 nan 8.190 nan 0.000 0.445 63 E N -0.336 119.818 120.200 -0.075 0.000 2.274 63 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 63 E C 1.470 178.022 176.600 -0.081 0.000 0.996 63 E CA 1.213 57.579 56.400 -0.057 0.000 0.840 63 E CB -0.473 29.206 29.700 -0.035 0.000 0.772 63 E HN 0.601 nan 8.360 nan 0.000 0.491 64 D N 1.433 121.713 120.400 -0.199 0.000 2.213 64 D HA -0.008 4.631 4.640 -0.002 0.000 0.205 64 D C 1.614 177.744 176.300 -0.283 0.000 0.961 64 D CA 0.682 54.435 54.000 -0.412 0.000 0.853 64 D CB -0.017 40.209 40.800 -0.955 0.000 0.967 64 D HN 0.173 nan 8.370 nan 0.000 0.496 65 K N 0.282 120.575 120.400 -0.179 0.000 2.288 65 K HA -0.005 4.314 4.320 -0.002 0.000 0.201 65 K C 1.938 178.542 176.600 0.008 0.000 1.048 65 K CA 0.150 56.391 56.287 -0.077 0.000 0.956 65 K CB 0.262 32.717 32.500 -0.075 0.000 0.746 65 K HN -0.066 nan 8.250 nan 0.000 0.461 66 V N 1.089 121.008 119.914 0.009 0.000 2.427 66 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 66 V C 1.932 178.106 176.094 0.133 0.000 1.051 66 V CA 1.508 63.839 62.300 0.051 0.000 1.048 66 V CB -0.279 31.556 31.823 0.021 0.000 0.666 66 V HN 0.261 nan 8.190 nan 0.000 0.456 67 I N -0.527 120.147 120.570 0.173 0.000 2.286 67 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 67 I C 2.508 178.893 176.117 0.447 0.000 1.104 67 I CA 1.467 62.973 61.300 0.343 0.000 1.397 67 I CB -0.382 37.862 38.000 0.407 0.000 1.072 67 I HN 0.201 nan 8.210 nan 0.000 0.417 68 K N 0.805 121.391 120.400 0.310 0.000 2.032 68 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 68 K C 1.850 178.595 176.600 0.241 0.000 1.048 68 K CA 1.994 58.436 56.287 0.258 0.000 0.927 68 K CB -0.415 32.173 32.500 0.147 0.000 0.712 68 K HN 0.416 nan 8.250 nan 0.000 0.441 69 N N -0.113 118.696 118.700 0.182 0.000 2.104 69 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 69 N C 1.968 177.585 175.510 0.179 0.000 1.024 69 N CA 0.766 53.906 53.050 0.150 0.000 0.853 69 N CB -0.182 38.365 38.487 0.099 0.000 1.008 69 N HN 0.305 nan 8.380 nan 0.000 0.424 70 H N -0.003 119.135 119.070 0.113 0.000 2.421 70 H HA -0.107 4.449 4.556 -0.002 0.000 0.298 70 H C 1.507 176.838 175.328 0.006 0.000 1.087 70 H CA 1.319 57.392 56.048 0.042 0.000 1.330 70 H CB -0.017 29.746 29.762 0.002 0.000 1.388 70 H HN 0.229 nan 8.280 nan 0.000 0.526 71 F N 0.733 120.689 119.950 0.010 0.000 2.206 71 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 71 F C 2.848 178.703 175.800 0.091 0.000 1.090 71 F CA 1.003 58.988 58.000 -0.025 0.000 1.323 71 F CB -0.248 38.688 39.000 -0.107 0.000 1.028 71 F HN 0.205 nan 8.300 nan 0.000 0.492 72 A N -0.933 122.044 122.820 0.261 0.000 2.209 72 A HA -0.009 4.310 4.320 -0.002 0.000 0.212 72 A C 1.927 179.671 177.584 0.266 0.000 1.158 72 A CA 1.481 53.690 52.037 0.287 0.000 0.742 72 A CB -0.639 18.511 19.000 0.250 0.000 0.790 72 A HN 0.405 nan 8.150 nan 0.000 0.472 73 S N -1.033 114.752 115.700 0.142 0.000 3.200 73 S HA 0.059 4.528 4.470 -0.002 0.000 0.209 73 S C 1.719 176.325 174.600 0.011 0.000 0.869 73 S CA 0.541 58.785 58.200 0.073 0.000 0.820 73 S CB -0.486 62.732 63.200 0.029 0.000 0.834 73 S HN 0.429 nan 8.310 nan 0.000 0.622 74 E N 0.719 120.847 120.200 -0.121 0.000 2.077 74 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 74 E C 1.907 178.455 176.600 -0.087 0.000 0.989 74 E CA 1.316 57.626 56.400 -0.150 0.000 0.800 74 E CB -0.399 29.117 29.700 -0.306 0.000 0.746 74 E HN 0.496 nan 8.360 nan 0.000 0.452 75 F N 0.542 120.297 119.950 -0.325 0.000 2.102 75 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 75 F C 1.907 177.700 175.800 -0.012 0.000 1.105 75 F CA 1.183 59.067 58.000 -0.193 0.000 1.239 75 F CB -0.174 38.709 39.000 -0.194 0.000 0.991 75 F HN 0.087 nan 8.300 nan 0.000 0.474 76 I N -0.205 120.492 120.570 0.213 0.000 2.226 76 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 76 I C 2.172 178.431 176.117 0.236 0.000 1.100 76 I CA 1.305 62.775 61.300 0.284 0.000 1.374 76 I CB -1.342 36.988 38.000 0.550 0.000 1.057 76 I HN 0.323 nan 8.210 nan 0.000 0.413 77 Y N 1.491 121.793 120.300 0.004 0.000 2.097 77 Y HA -0.332 4.217 4.550 -0.002 0.000 0.282 77 Y C 2.451 178.363 175.900 0.021 0.000 1.152 77 Y CA 2.250 60.295 58.100 -0.092 0.000 1.136 77 Y CB -0.669 37.613 38.460 -0.296 0.000 0.975 77 Y HN 0.217 nan 8.280 nan 0.000 0.498 78 N N 0.148 118.718 118.700 -0.217 0.000 2.120 78 N HA -0.186 4.553 4.740 -0.002 0.000 0.188 78 N C 1.861 177.133 175.510 -0.397 0.000 1.024 78 N CA 1.544 54.399 53.050 -0.325 0.000 0.852 78 N CB -0.281 38.078 38.487 -0.214 0.000 1.003 78 N HN 0.349 nan 8.380 nan 0.000 0.424 79 K N -1.027 119.045 120.400 -0.545 0.000 2.057 79 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 79 K C 0.378 176.640 176.600 -0.564 0.000 1.049 79 K CA 1.296 57.155 56.287 -0.714 0.000 0.931 79 K CB 0.026 31.849 32.500 -1.129 0.000 0.714 79 K HN 0.299 nan 8.250 nan 0.000 0.440 80 Y N 0.058 120.314 120.300 -0.072 0.000 2.557 80 Y HA 0.148 4.697 4.550 -0.001 0.000 0.247 80 Y C 1.112 176.955 175.900 -0.094 0.000 1.164 80 Y CA -0.470 57.596 58.100 -0.058 0.000 1.218 80 Y CB 0.390 38.842 38.460 -0.015 0.000 1.210 80 Y HN 0.034 nan 8.280 nan 0.000 0.529 81 K N -0.514 119.870 120.400 -0.027 0.000 2.211 81 K HA -0.125 4.194 4.320 -0.002 0.000 0.204 81 K C 0.044 176.619 176.600 -0.043 0.000 1.047 81 K CA 2.058 58.290 56.287 -0.092 0.000 0.935 81 K CB 0.026 32.180 32.500 -0.577 0.000 0.728 81 K HN 0.104 nan 8.250 nan 0.000 0.452 82 D N 0.786 121.155 120.400 -0.053 0.000 2.469 82 D HA 0.006 4.645 4.640 -0.002 0.000 0.213 82 D C -0.507 175.775 176.300 -0.031 0.000 1.135 82 D CA -0.027 53.952 54.000 -0.035 0.000 0.834 82 D CB 0.424 41.202 40.800 -0.036 0.000 1.009 82 D HN 0.372 nan 8.370 nan 0.000 0.507 83 E N 1.917 122.102 120.200 -0.025 0.000 2.324 83 E HA 0.005 4.354 4.350 -0.002 0.000 0.271 83 E C 0.084 176.642 176.600 -0.071 0.000 1.028 83 E CA -0.237 56.148 56.400 -0.026 0.000 0.890 83 E CB 0.790 30.500 29.700 0.018 0.000 1.004 83 E HN 0.016 nan 8.360 nan 0.000 0.431 84 Q N 3.001 122.765 119.800 -0.061 0.000 2.364 84 Q HA 0.028 4.367 4.340 -0.002 0.000 0.267 84 Q C -0.245 175.696 176.000 -0.098 0.000 0.999 84 Q CA 0.611 56.371 55.803 -0.072 0.000 0.886 84 Q CB 0.907 29.613 28.738 -0.053 0.000 1.243 84 Q HN 0.664 nan 8.270 nan 0.000 0.415 85 T N 1.728 116.214 114.554 -0.112 0.000 3.191 85 T HA 0.216 4.565 4.350 -0.002 0.000 0.285 85 T C -1.064 173.557 174.700 -0.131 0.000 0.887 85 T CA -0.145 61.870 62.100 -0.142 0.000 0.881 85 T CB 0.391 69.142 68.868 -0.194 0.000 1.217 85 T HN 0.689 nan 8.240 nan 0.000 0.591 86 C N 0.903 120.140 119.300 -0.105 0.000 2.802 86 C HA 0.883 5.342 4.460 -0.002 0.000 0.307 86 C C 1.346 176.297 174.990 -0.066 0.000 1.222 86 C CA -0.246 58.716 59.018 -0.092 0.000 1.580 86 C CB 0.760 28.447 27.740 -0.089 0.000 2.119 86 C HN 0.765 nan 8.230 nan 0.000 0.479 87 G N 1.463 110.229 108.800 -0.057 0.000 2.509 87 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.259 87 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.259 87 G C -0.550 174.327 174.900 -0.039 0.000 1.169 87 G CA -0.094 44.981 45.100 -0.042 0.000 0.953 87 G HN 0.875 nan 8.290 nan 0.000 0.563 88 I N 1.547 122.098 120.570 -0.032 0.000 2.312 88 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 88 I C 1.093 177.192 176.117 -0.030 0.000 1.031 88 I CA -0.627 60.656 61.300 -0.028 0.000 1.293 88 I CB 1.313 39.300 38.000 -0.022 0.000 1.403 88 I HN 0.365 nan 8.210 nan 0.000 0.484 89 L N 5.420 126.624 121.223 -0.032 0.000 2.357 89 L HA 0.295 4.634 4.340 -0.002 0.000 0.211 89 L C 0.607 177.462 176.870 -0.026 0.000 1.075 89 L CA 1.145 55.965 54.840 -0.032 0.000 0.830 89 L CB -0.218 41.818 42.059 -0.038 0.000 0.996 89 L HN 0.528 nan 8.230 nan 0.000 0.467 90 E N -0.768 119.419 120.200 -0.023 0.000 2.331 90 E HA 0.410 4.759 4.350 -0.002 0.000 0.275 90 E C -1.094 175.496 176.600 -0.016 0.000 0.895 90 E CA -0.403 55.986 56.400 -0.018 0.000 0.753 90 E CB 2.812 32.501 29.700 -0.017 0.000 1.216 90 E HN -0.043 nan 8.360 nan 0.000 0.434 91 E N 0.757 120.949 120.200 -0.013 0.000 2.304 91 E HA 0.427 4.776 4.350 -0.002 0.000 0.277 91 E C -1.873 174.721 176.600 -0.010 0.000 0.898 91 E CA -0.128 56.265 56.400 -0.012 0.000 0.764 91 E CB 1.623 31.316 29.700 -0.012 0.000 1.216 91 E HN 0.654 nan 8.360 nan 0.000 0.419 92 D N 3.870 124.265 120.400 -0.009 0.000 2.364 92 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 92 D C -0.560 175.736 176.300 -0.007 0.000 1.282 92 D CA -0.574 53.421 54.000 -0.008 0.000 0.927 92 D CB 1.103 41.898 40.800 -0.007 0.000 1.267 92 D HN 0.446 nan 8.370 nan 0.000 0.531 100 I N 2.046 122.599 120.570 -0.029 0.000 2.498 100 I HA 0.673 4.842 4.170 -0.002 0.000 0.290 100 I C 0.564 176.657 176.117 -0.041 0.000 1.032 100 I CA -1.142 60.138 61.300 -0.033 0.000 1.073 100 I CB 1.814 39.797 38.000 -0.029 0.000 1.251 100 I HN 0.832 nan 8.210 nan 0.000 0.426 101 A N 4.531 127.320 122.820 -0.051 0.000 2.445 101 A HA 0.656 4.975 4.320 -0.002 0.000 0.242 101 A C 0.134 177.680 177.584 -0.064 0.000 1.075 101 A CA 0.115 52.114 52.037 -0.064 0.000 0.777 101 A CB 0.308 19.261 19.000 -0.079 0.000 1.013 101 A HN 0.859 nan 8.150 nan 0.000 0.493 102 E N 2.993 123.152 120.200 -0.067 0.000 2.291 102 E HA 0.603 4.952 4.350 -0.002 0.000 0.276 102 E C -3.242 173.313 176.600 -0.075 0.000 0.896 102 E CA -2.000 54.361 56.400 -0.066 0.000 0.774 102 E CB 1.057 30.729 29.700 -0.048 0.000 1.227 102 E HN 0.607 nan 8.360 nan 0.000 0.413 103 P HA -0.007 nan 4.420 nan 0.000 0.265 103 P C 1.083 178.346 177.300 -0.063 0.000 1.187 103 P CA -0.110 62.935 63.100 -0.090 0.000 0.766 103 P CB 1.471 33.109 31.700 -0.103 0.000 0.820 104 V N 2.142 122.021 119.914 -0.058 0.000 2.407 104 V HA -0.043 4.076 4.120 -0.002 0.000 0.248 104 V C 1.334 177.405 176.094 -0.038 0.000 1.055 104 V CA 2.926 65.200 62.300 -0.043 0.000 1.049 104 V CB -1.029 30.769 31.823 -0.041 0.000 0.662 104 V HN 1.043 nan 8.190 nan 0.000 0.455 105 G N -0.807 107.969 108.800 -0.041 0.000 2.130 105 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.151 105 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.151 105 G C -0.581 174.296 174.900 -0.038 0.000 1.173 105 G CA -0.172 44.908 45.100 -0.033 0.000 1.278 105 G HN 0.333 nan 8.290 nan 0.000 0.479 106 I N 1.790 122.334 120.570 -0.044 0.000 2.412 106 I HA 0.566 4.735 4.170 -0.002 0.000 0.296 106 I C -0.107 175.965 176.117 -0.076 0.000 0.987 106 I CA -0.682 60.578 61.300 -0.065 0.000 1.180 106 I CB 1.629 39.583 38.000 -0.078 0.000 1.340 106 I HN 0.316 nan 8.210 nan 0.000 0.455 107 I N 5.141 125.650 120.570 -0.103 0.000 2.460 107 I HA 0.282 4.451 4.170 -0.002 0.000 0.298 107 I C -0.265 175.766 176.117 -0.143 0.000 0.989 107 I CA -0.547 60.686 61.300 -0.111 0.000 1.173 107 I CB 1.855 39.784 38.000 -0.118 0.000 1.338 107 I HN 0.575 nan 8.210 nan 0.000 0.456 108 C N 5.142 124.379 119.300 -0.105 0.000 2.255 108 C HA 0.762 5.221 4.460 -0.002 0.000 0.326 108 C C 0.622 175.570 174.990 -0.070 0.000 1.258 108 C CA -0.316 58.646 59.018 -0.092 0.000 1.676 108 C CB -0.909 26.803 27.740 -0.047 0.000 2.314 108 C HN 0.926 nan 8.230 nan 0.000 0.509 109 G N 6.903 115.648 108.800 -0.093 0.000 2.415 109 G HA2 0.580 4.539 3.960 -0.002 0.000 0.317 109 G HA3 0.580 4.539 3.960 -0.002 0.000 0.317 109 G C -0.640 174.377 174.900 0.195 0.000 1.152 109 G CA -0.382 44.745 45.100 0.044 0.000 0.956 109 G HN 0.844 nan 8.290 nan 0.000 0.458 110 I N 2.249 122.918 120.570 0.165 0.000 2.365 110 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 110 I C -0.234 176.000 176.117 0.196 0.000 1.004 110 I CA -0.586 60.816 61.300 0.170 0.000 1.311 110 I CB 1.919 39.990 38.000 0.118 0.000 1.401 110 I HN 0.058 nan 8.210 nan 0.000 0.491 111 V N 8.077 128.106 119.914 0.193 0.000 2.540 111 V HA 0.468 4.587 4.120 -0.002 0.000 0.302 111 V C -2.132 174.045 176.094 0.138 0.000 1.035 111 V CA -1.496 60.900 62.300 0.159 0.000 0.873 111 V CB 1.705 33.604 31.823 0.126 0.000 0.992 111 V HN 0.588 nan 8.190 nan 0.000 0.428 112 P HA 0.239 nan 4.420 nan 0.000 0.284 112 P C 0.658 177.952 177.300 -0.009 0.000 1.292 112 P CA -0.225 62.911 63.100 0.059 0.000 0.800 112 P CB 0.991 32.705 31.700 0.025 0.000 1.188 113 T N -1.708 112.743 114.554 -0.172 0.000 3.055 113 T HA -0.033 4.316 4.350 -0.002 0.000 0.265 113 T C 1.363 175.993 174.700 -0.116 0.000 1.111 113 T CA 1.988 63.967 62.100 -0.203 0.000 1.118 113 T CB -0.943 67.656 68.868 -0.448 0.000 0.909 113 T HN 0.581 nan 8.240 nan 0.000 0.501 114 T N -0.744 113.756 114.554 -0.090 0.000 2.937 114 T HA 0.139 4.488 4.350 -0.002 0.000 0.260 114 T C 1.111 175.787 174.700 -0.041 0.000 1.051 114 T CA 0.368 62.429 62.100 -0.064 0.000 1.141 114 T CB 0.043 68.880 68.868 -0.052 0.000 0.879 114 T HN 0.182 nan 8.240 nan 0.000 0.459 115 N N 1.802 120.489 118.700 -0.023 0.000 2.679 115 N HA 0.244 4.983 4.740 -0.002 0.000 0.302 115 N C -2.209 173.298 175.510 -0.004 0.000 1.941 115 N CA -1.228 51.818 53.050 -0.007 0.000 0.875 115 N CB 1.667 40.160 38.487 0.011 0.000 1.278 115 N HN 0.315 nan 8.380 nan 0.000 0.490 116 P HA -0.086 nan 4.420 nan 0.000 0.221 116 P C 1.252 178.511 177.300 -0.067 0.000 1.150 116 P CA 1.349 64.427 63.100 -0.038 0.000 0.800 116 P CB 0.326 32.000 31.700 -0.043 0.000 0.787 117 T N -3.409 111.113 114.554 -0.052 0.000 3.034 117 T HA 0.021 4.370 4.350 -0.002 0.000 0.248 117 T C 2.064 176.753 174.700 -0.020 0.000 1.040 117 T CA 0.990 63.050 62.100 -0.066 0.000 1.107 117 T CB -1.041 67.793 68.868 -0.058 0.000 0.932 117 T HN 0.140 nan 8.240 nan 0.000 0.474 118 S N 1.319 117.033 115.700 0.024 0.000 2.402 118 S HA -0.085 4.384 4.470 -0.002 0.000 0.229 118 S C 2.086 176.770 174.600 0.139 0.000 1.021 118 S CA 1.336 59.586 58.200 0.082 0.000 0.974 118 S CB -1.315 61.935 63.200 0.082 0.000 0.800 118 S HN 0.504 nan 8.310 nan 0.000 0.484 119 T N 2.507 117.127 114.554 0.111 0.000 2.812 119 T HA 0.186 4.535 4.350 -0.002 0.000 0.264 119 T C 2.240 177.046 174.700 0.177 0.000 1.042 119 T CA 1.212 63.433 62.100 0.202 0.000 1.140 119 T CB -0.702 68.256 68.868 0.149 0.000 0.870 119 T HN 0.598 nan 8.240 nan 0.000 0.445 120 A N 1.035 123.818 122.820 -0.062 0.000 1.902 120 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 120 A C 2.240 179.767 177.584 -0.096 0.000 1.181 120 A CA 1.188 52.995 52.037 -0.384 0.000 0.623 120 A CB -0.755 17.875 19.000 -0.617 0.000 0.818 120 A HN 0.500 nan 8.150 nan 0.000 0.443 121 I N -1.785 118.802 120.570 0.027 0.000 2.113 121 I HA -0.232 3.937 4.170 -0.002 0.000 0.238 121 I C 2.321 178.584 176.117 0.245 0.000 1.070 121 I CA 1.755 63.126 61.300 0.119 0.000 1.332 121 I CB -0.471 37.596 38.000 0.111 0.000 1.044 121 I HN 0.454 nan 8.210 nan 0.000 0.402 122 F N 2.150 122.193 119.950 0.155 0.000 2.032 122 F HA -0.347 4.179 4.527 -0.001 0.000 0.297 122 F C 2.471 178.422 175.800 0.252 0.000 1.125 122 F CA 1.996 60.126 58.000 0.216 0.000 1.202 122 F CB -0.528 38.594 39.000 0.203 0.000 0.958 122 F HN -0.129 nan 8.300 nan 0.000 0.491 123 K N -0.104 120.309 120.400 0.022 0.000 2.057 123 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 123 K C 2.311 178.966 176.600 0.092 0.000 1.049 123 K CA 1.639 57.882 56.287 -0.073 0.000 0.931 123 K CB -0.484 32.194 32.500 0.296 0.000 0.714 123 K HN 0.244 nan 8.250 nan 0.000 0.440 124 S N 1.424 117.321 115.700 0.330 0.000 2.359 124 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 124 S C 1.927 176.655 174.600 0.213 0.000 1.035 124 S CA 1.125 59.513 58.200 0.314 0.000 1.018 124 S CB -0.239 63.170 63.200 0.348 0.000 0.876 124 S HN 0.191 nan 8.310 nan 0.000 0.448 125 L N 1.364 122.720 121.223 0.221 0.000 2.017 125 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 125 L C 2.399 179.490 176.870 0.369 0.000 1.073 125 L CA 1.411 56.454 54.840 0.338 0.000 0.745 125 L CB -0.743 41.524 42.059 0.346 0.000 0.894 125 L HN 0.434 nan 8.230 nan 0.000 0.432 126 I N -3.940 116.713 120.570 0.140 0.000 2.676 126 I HA -0.157 4.012 4.170 -0.002 0.000 0.259 126 I C 2.646 178.713 176.117 -0.084 0.000 1.194 126 I CA 1.375 62.650 61.300 -0.041 0.000 1.473 126 I CB -0.296 37.564 38.000 -0.233 0.000 1.096 126 I HN 0.109 nan 8.210 nan 0.000 0.443 127 S N 1.562 117.248 115.700 -0.024 0.000 2.414 127 S HA 0.039 4.508 4.470 -0.002 0.000 0.227 127 S C 2.008 176.651 174.600 0.073 0.000 1.022 127 S CA 0.694 58.886 58.200 -0.013 0.000 0.958 127 S CB -0.362 62.829 63.200 -0.016 0.000 0.797 127 S HN 0.548 nan 8.310 nan 0.000 0.493 128 L N 1.015 122.342 121.223 0.172 0.000 2.027 128 L HA -0.016 4.324 4.340 -0.002 0.000 0.206 128 L C 2.662 179.633 176.870 0.168 0.000 1.074 128 L CA 1.472 56.511 54.840 0.332 0.000 0.745 128 L CB -0.506 41.764 42.059 0.352 0.000 0.898 128 L HN 0.273 nan 8.230 nan 0.000 0.433 129 K N 0.548 120.948 120.400 -0.001 0.000 2.281 129 K HA -0.158 4.161 4.320 -0.002 0.000 0.203 129 K C 1.515 177.944 176.600 -0.285 0.000 1.046 129 K CA 1.876 57.964 56.287 -0.332 0.000 0.938 129 K CB -0.377 31.673 32.500 -0.749 0.000 0.737 129 K HN 0.432 nan 8.250 nan 0.000 0.458 130 T N -3.210 111.214 114.554 -0.217 0.000 3.129 130 T HA 0.321 4.670 4.350 -0.002 0.000 0.267 130 T C -0.015 174.523 174.700 -0.270 0.000 1.018 130 T CA -0.363 61.598 62.100 -0.231 0.000 0.903 130 T CB -0.158 68.596 68.868 -0.190 0.000 1.067 130 T HN 0.246 nan 8.240 nan 0.000 0.549 131 R N 0.867 121.109 120.500 -0.430 0.000 3.770 131 R HA -0.123 4.216 4.340 -0.002 0.000 0.305 131 R C -0.562 175.613 176.300 -0.210 0.000 1.184 131 R CA 0.572 56.228 56.100 -0.739 0.000 0.823 131 R CB -2.128 27.763 30.300 -0.681 0.000 1.285 131 R HN 0.503 nan 8.270 nan 0.000 0.499 132 N N -0.312 118.370 118.700 -0.030 0.000 2.482 132 N HA 0.434 5.173 4.740 -0.002 0.000 0.279 132 N C 0.553 176.127 175.510 0.107 0.000 1.182 132 N CA 0.338 53.401 53.050 0.022 0.000 0.969 132 N CB 1.198 39.665 38.487 -0.034 0.000 1.201 132 N HN 0.237 nan 8.380 nan 0.000 0.523 133 G N -0.119 108.697 108.800 0.027 0.000 2.412 133 G HA2 0.621 4.580 3.960 -0.002 0.000 0.318 133 G HA3 0.621 4.580 3.960 -0.002 0.000 0.318 133 G C -0.741 174.105 174.900 -0.090 0.000 1.146 133 G CA -0.367 44.717 45.100 -0.027 0.000 0.882 133 G HN 0.508 nan 8.290 nan 0.000 0.501 134 I N 0.691 121.173 120.570 -0.146 0.000 2.619 134 I HA 0.554 4.723 4.170 -0.002 0.000 0.292 134 I C -1.134 174.761 176.117 -0.369 0.000 1.100 134 I CA -1.177 59.950 61.300 -0.289 0.000 1.043 134 I CB 1.943 39.712 38.000 -0.385 0.000 1.239 134 I HN 0.324 nan 8.210 nan 0.000 0.420 135 I N 7.591 127.937 120.570 -0.372 0.000 2.410 135 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 135 I C -1.021 174.942 176.117 -0.257 0.000 1.009 135 I CA -0.483 60.664 61.300 -0.254 0.000 1.111 135 I CB 1.191 39.100 38.000 -0.152 0.000 1.262 135 I HN 0.350 nan 8.210 nan 0.000 0.443 136 F N 3.732 123.767 119.950 0.141 0.000 2.412 136 F HA 0.228 4.754 4.527 -0.001 0.000 0.348 136 F C 1.063 176.944 175.800 0.135 0.000 1.102 136 F CA -0.158 57.929 58.000 0.145 0.000 1.196 136 F CB 1.267 40.373 39.000 0.176 0.000 1.144 136 F HN 0.317 nan 8.300 nan 0.000 0.541 137 S N 5.603 121.471 115.700 0.280 0.000 2.475 137 S HA 0.402 4.871 4.470 -0.002 0.000 0.249 137 S C -2.563 172.148 174.600 0.185 0.000 1.298 137 S CA -1.722 56.593 58.200 0.192 0.000 1.125 137 S CB -0.115 63.157 63.200 0.120 0.000 1.054 137 S HN 0.288 nan 8.310 nan 0.000 0.484 138 P HA 0.163 nan 4.420 nan 0.000 0.274 138 P C -0.529 176.843 177.300 0.121 0.000 1.237 138 P CA -0.350 62.832 63.100 0.137 0.000 0.793 138 P CB 0.421 32.177 31.700 0.093 0.000 0.977 139 H N 3.222 122.321 119.070 0.048 0.000 2.732 139 H HA 0.085 4.640 4.556 -0.001 0.000 0.351 139 H C -1.154 174.189 175.328 0.025 0.000 1.090 139 H CA -0.833 55.237 56.048 0.036 0.000 1.431 139 H CB 0.563 30.342 29.762 0.028 0.000 1.447 139 H HN 0.246 nan 8.280 nan 0.000 0.582 140 P HA -0.209 nan 4.420 nan 0.000 0.216 140 P C 1.318 178.686 177.300 0.113 0.000 1.150 140 P CA 1.350 64.433 63.100 -0.029 0.000 0.837 140 P CB 0.128 31.752 31.700 -0.125 0.000 0.786 141 R N 0.216 120.919 120.500 0.339 0.000 2.152 141 R HA -0.021 4.318 4.340 -0.002 0.000 0.232 141 R C 1.129 177.490 176.300 0.102 0.000 1.117 141 R CA 1.502 57.729 56.100 0.212 0.000 0.981 141 R CB -0.224 30.194 30.300 0.197 0.000 0.870 141 R HN 0.083 nan 8.270 nan 0.000 0.451 142 A N 0.707 123.592 122.820 0.109 0.000 2.594 142 A HA 0.107 4.426 4.320 -0.002 0.000 0.292 142 A C 1.148 178.742 177.584 0.016 0.000 1.026 142 A CA -0.576 51.480 52.037 0.033 0.000 0.983 142 A CB 0.180 19.181 19.000 0.001 0.000 1.233 142 A HN 0.232 nan 8.150 nan 0.000 0.519 143 K N 0.765 121.183 120.400 0.030 0.000 2.147 143 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 143 K C 0.593 177.162 176.600 -0.052 0.000 1.049 143 K CA 1.681 57.971 56.287 0.006 0.000 0.936 143 K CB -0.309 32.208 32.500 0.028 0.000 0.722 143 K HN 0.396 nan 8.250 nan 0.000 0.446 144 N N 1.106 119.774 118.700 -0.053 0.000 2.216 144 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 144 N C 1.851 177.282 175.510 -0.132 0.000 1.017 144 N CA 1.392 54.387 53.050 -0.092 0.000 0.861 144 N CB -0.184 38.266 38.487 -0.061 0.000 0.986 144 N HN 0.261 nan 8.380 nan 0.000 0.428 145 S N 0.172 115.811 115.700 -0.101 0.000 2.368 145 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 145 S C 2.234 176.739 174.600 -0.158 0.000 1.030 145 S CA 1.847 59.981 58.200 -0.111 0.000 0.999 145 S CB -0.572 62.583 63.200 -0.076 0.000 0.844 145 S HN 0.625 nan 8.310 nan 0.000 0.459 146 T N 2.102 116.559 114.554 -0.161 0.000 2.770 146 T HA -0.071 4.278 4.350 -0.002 0.000 0.263 146 T C 1.656 176.141 174.700 -0.359 0.000 1.039 146 T CA 1.377 63.339 62.100 -0.231 0.000 1.142 146 T CB -0.518 68.246 68.868 -0.175 0.000 0.868 146 T HN 0.199 nan 8.240 nan 0.000 0.435 147 N N 2.044 120.515 118.700 -0.383 0.000 2.104 147 N HA -0.082 4.657 4.740 -0.002 0.000 0.190 147 N C 1.588 176.584 175.510 -0.856 0.000 1.024 147 N CA 1.628 54.227 53.050 -0.751 0.000 0.853 147 N CB -0.620 37.421 38.487 -0.743 0.000 1.008 147 N HN 0.545 nan 8.380 nan 0.000 0.424 148 D N 0.470 120.575 120.400 -0.491 0.000 2.183 148 D HA 0.020 4.659 4.640 -0.002 0.000 0.203 148 D C 1.776 177.901 176.300 -0.292 0.000 0.969 148 D CA 0.777 54.559 54.000 -0.363 0.000 0.842 148 D CB -0.248 40.424 40.800 -0.213 0.000 0.957 148 D HN 0.228 nan 8.370 nan 0.000 0.484 149 A N 1.043 123.700 122.820 -0.273 0.000 1.933 149 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 149 A C 2.299 179.756 177.584 -0.212 0.000 1.175 149 A CA 1.996 53.911 52.037 -0.204 0.000 0.628 149 A CB -0.580 18.304 19.000 -0.193 0.000 0.814 149 A HN 0.230 nan 8.150 nan 0.000 0.444 150 A N -0.128 122.492 122.820 -0.334 0.000 1.873 150 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 150 A C 2.099 179.632 177.584 -0.085 0.000 1.186 150 A CA 2.062 53.991 52.037 -0.179 0.000 0.616 150 A CB -0.465 18.467 19.000 -0.114 0.000 0.823 150 A HN 0.529 nan 8.150 nan 0.000 0.442 151 K N -0.399 119.740 120.400 -0.434 0.000 2.032 151 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 151 K C 1.909 178.519 176.600 0.017 0.000 1.048 151 K CA 1.662 57.871 56.287 -0.130 0.000 0.927 151 K CB -0.395 31.953 32.500 -0.255 0.000 0.712 151 K HN 0.400 nan 8.250 nan 0.000 0.441 152 L N 0.241 121.432 121.223 -0.053 0.000 2.083 152 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 152 L C 1.926 178.808 176.870 0.019 0.000 1.083 152 L CA 1.117 55.947 54.840 -0.016 0.000 0.752 152 L CB -0.059 41.975 42.059 -0.041 0.000 0.899 152 L HN 0.065 nan 8.230 nan 0.000 0.433 153 V N -0.464 119.471 119.914 0.034 0.000 2.323 153 V HA -0.284 3.835 4.120 -0.002 0.000 0.244 153 V C 2.314 178.462 176.094 0.089 0.000 1.041 153 V CA 1.742 64.081 62.300 0.064 0.000 1.025 153 V CB -0.405 31.472 31.823 0.090 0.000 0.656 153 V HN 0.428 nan 8.190 nan 0.000 0.451 154 L N 0.136 121.442 121.223 0.138 0.000 1.990 154 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 154 L C 2.419 179.340 176.870 0.084 0.000 1.072 154 L CA 2.378 57.299 54.840 0.135 0.000 0.755 154 L CB -0.660 41.548 42.059 0.249 0.000 0.889 154 L HN 0.387 nan 8.230 nan 0.000 0.432 155 D N 0.010 120.466 120.400 0.093 0.000 2.149 155 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 155 D C 2.087 178.411 176.300 0.039 0.000 0.990 155 D CA 1.476 55.513 54.000 0.062 0.000 0.839 155 D CB 0.029 40.866 40.800 0.060 0.000 0.948 155 D HN 0.490 nan 8.370 nan 0.000 0.460 156 A N 0.681 123.523 122.820 0.036 0.000 1.970 156 A HA 0.144 4.463 4.320 -0.002 0.000 0.216 156 A C 2.274 179.875 177.584 0.030 0.000 1.170 156 A CA 1.549 53.601 52.037 0.025 0.000 0.645 156 A CB -0.430 18.578 19.000 0.014 0.000 0.816 156 A HN 0.209 nan 8.150 nan 0.000 0.447 157 A N -0.198 122.643 122.820 0.035 0.000 1.877 157 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 157 A C 2.206 179.796 177.584 0.010 0.000 1.186 157 A CA 1.859 53.913 52.037 0.029 0.000 0.620 157 A CB -1.038 17.966 19.000 0.006 0.000 0.822 157 A HN 0.382 nan 8.150 nan 0.000 0.443 158 V N 0.070 119.982 119.914 -0.003 0.000 2.287 158 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 158 V C 3.061 179.169 176.094 0.023 0.000 1.053 158 V CA 2.040 64.339 62.300 -0.003 0.000 1.027 158 V CB -1.426 30.394 31.823 -0.005 0.000 0.646 158 V HN 0.628 nan 8.190 nan 0.000 0.447 159 A N -0.059 122.776 122.820 0.026 0.000 1.986 159 A HA -0.152 4.168 4.320 -0.002 0.000 0.220 159 A C 2.160 179.766 177.584 0.037 0.000 1.171 159 A CA 2.169 54.222 52.037 0.027 0.000 0.640 159 A CB -0.595 18.419 19.000 0.022 0.000 0.811 159 A HN 0.680 nan 8.150 nan 0.000 0.451 160 A N -2.500 120.349 122.820 0.048 0.000 2.275 160 A HA 0.453 4.772 4.320 -0.002 0.000 0.212 160 A C 1.639 179.284 177.584 0.102 0.000 1.201 160 A CA 1.090 53.169 52.037 0.070 0.000 0.843 160 A CB -0.613 18.434 19.000 0.079 0.000 0.873 160 A HN 1.828 nan 8.150 nan 0.000 0.492 161 G N -1.935 106.922 108.800 0.095 0.000 2.211 161 G HA2 0.144 4.103 3.960 -0.002 0.000 0.201 161 G HA3 0.144 4.103 3.960 -0.002 0.000 0.201 161 G C 0.518 175.549 174.900 0.218 0.000 0.997 161 G CA 0.013 45.199 45.100 0.143 0.000 0.652 161 G HN 1.508 nan 8.290 nan 0.000 0.500 162 A N 1.187 124.061 122.820 0.089 0.000 2.483 162 A HA 0.617 4.936 4.320 -0.002 0.000 0.238 162 A C -1.380 176.107 177.584 -0.161 0.000 1.070 162 A CA -0.142 51.787 52.037 -0.180 0.000 0.770 162 A CB -0.030 18.748 19.000 -0.369 0.000 1.008 162 A HN 0.213 nan 8.150 nan 0.000 0.497 163 P HA 0.388 nan 4.420 nan 0.000 0.272 163 P C 0.252 177.465 177.300 -0.146 0.000 1.230 163 P CA 0.009 63.027 63.100 -0.136 0.000 0.788 163 P CB 0.275 31.880 31.700 -0.157 0.000 0.949 164 K N 1.183 121.534 120.400 -0.082 0.000 2.380 164 K HA 0.077 4.396 4.320 -0.002 0.000 0.267 164 K C 0.668 177.203 176.600 -0.108 0.000 0.990 164 K CA 0.230 56.471 56.287 -0.078 0.000 0.946 164 K CB -1.189 31.281 32.500 -0.050 0.000 0.937 164 K HN 0.714 nan 8.250 nan 0.000 0.491 165 D N -1.074 119.255 120.400 -0.118 0.000 3.059 165 D HA -0.182 4.457 4.640 -0.002 0.000 0.220 165 D C 0.815 177.023 176.300 -0.153 0.000 1.169 165 D CA 1.134 55.041 54.000 -0.154 0.000 0.902 165 D CB -1.197 39.514 40.800 -0.148 0.000 1.116 165 D HN 0.616 nan 8.370 nan 0.000 0.417 166 I N 0.285 120.757 120.570 -0.164 0.000 2.756 166 I HA -0.006 4.163 4.170 -0.002 0.000 0.262 166 I C 0.782 176.832 176.117 -0.112 0.000 1.225 166 I CA 1.057 62.248 61.300 -0.182 0.000 1.472 166 I CB 0.231 38.014 38.000 -0.361 0.000 1.094 166 I HN 0.096 nan 8.210 nan 0.000 0.454 167 I N -0.073 120.457 120.570 -0.066 0.000 2.509 167 I HA 0.547 4.716 4.170 -0.002 0.000 0.293 167 I C 0.342 176.418 176.117 -0.070 0.000 1.020 167 I CA -0.537 60.778 61.300 0.025 0.000 1.088 167 I CB 1.646 39.782 38.000 0.228 0.000 1.267 167 I HN 0.034 nan 8.210 nan 0.000 0.430 168 G N 4.030 112.785 108.800 -0.075 0.000 2.798 168 G HA2 0.787 4.746 3.960 -0.002 0.000 0.286 168 G HA3 0.787 4.746 3.960 -0.002 0.000 0.286 168 G C -2.332 172.602 174.900 0.057 0.000 1.389 168 G CA -0.571 44.342 45.100 -0.312 0.000 0.894 168 G HN 0.731 nan 8.290 nan 0.000 0.488 169 W N -1.328 120.016 121.300 0.074 0.000 3.153 169 W HA 0.654 5.313 4.660 -0.001 0.000 0.316 169 W C -1.633 174.923 176.519 0.062 0.000 1.255 169 W CA -1.385 56.031 57.345 0.119 0.000 1.192 169 W CB 0.628 30.191 29.460 0.171 0.000 1.400 169 W HN 0.451 nan 8.180 nan 0.000 0.568 170 I N 3.408 124.162 120.570 0.306 0.000 2.312 170 I HA 0.064 4.233 4.170 -0.002 0.000 0.291 170 I C 0.681 176.959 176.117 0.267 0.000 1.031 170 I CA -0.125 61.294 61.300 0.197 0.000 1.293 170 I CB 0.883 38.956 38.000 0.122 0.000 1.403 170 I HN 0.552 nan 8.210 nan 0.000 0.484 171 D N 4.528 125.083 120.400 0.258 0.000 2.144 171 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 171 D C 1.080 177.455 176.300 0.124 0.000 0.978 171 D CA 1.209 55.349 54.000 0.233 0.000 0.833 171 D CB 0.355 41.283 40.800 0.214 0.000 0.961 171 D HN 0.674 nan 8.370 nan 0.000 0.470 172 Q N 1.739 121.595 119.800 0.093 0.000 2.700 172 Q HA 0.326 4.665 4.340 -0.002 0.000 0.249 172 Q C -2.612 173.414 176.000 0.043 0.000 1.033 172 Q CA -1.715 54.122 55.803 0.056 0.000 0.804 172 Q CB 0.504 29.267 28.738 0.043 0.000 1.164 172 Q HN 0.060 nan 8.270 nan 0.000 0.500 173 P HA 0.283 nan 4.420 nan 0.000 0.271 173 P C -0.352 176.946 177.300 -0.003 0.000 1.216 173 P CA 0.486 63.602 63.100 0.025 0.000 0.771 173 P CB 1.342 33.054 31.700 0.020 0.000 0.864 174 S N 0.884 116.584 115.700 -0.000 0.000 2.618 174 S HA 0.296 4.765 4.470 -0.002 0.000 0.277 174 S C 0.961 175.558 174.600 -0.006 0.000 1.138 174 S CA -0.777 57.417 58.200 -0.010 0.000 0.844 174 S CB 1.017 64.218 63.200 0.000 0.000 1.127 174 S HN 0.067 nan 8.310 nan 0.000 0.474 175 V N 1.423 121.331 119.914 -0.009 0.000 2.392 175 V HA -0.131 3.988 4.120 -0.002 0.000 0.249 175 V C 3.258 179.358 176.094 0.011 0.000 1.059 175 V CA 2.881 65.182 62.300 0.002 0.000 1.051 175 V CB -1.827 29.997 31.823 0.003 0.000 0.658 175 V HN 1.028 nan 8.190 nan 0.000 0.455 176 E N -0.150 120.056 120.200 0.010 0.000 2.047 176 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 176 E C 2.079 178.691 176.600 0.019 0.000 0.987 176 E CA 1.559 57.968 56.400 0.014 0.000 0.799 176 E CB -0.576 29.132 29.700 0.012 0.000 0.752 176 E HN 0.599 nan 8.360 nan 0.000 0.449 177 L N 0.174 121.409 121.223 0.019 0.000 2.046 177 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 177 L C 3.322 180.210 176.870 0.029 0.000 1.077 177 L CA 1.609 56.464 54.840 0.024 0.000 0.747 177 L CB -0.491 41.583 42.059 0.025 0.000 0.896 177 L HN 0.512 nan 8.230 nan 0.000 0.432 178 S N 0.372 116.089 115.700 0.028 0.000 2.355 178 S HA -0.259 4.210 4.470 -0.002 0.000 0.222 178 S C 1.833 176.453 174.600 0.033 0.000 1.031 178 S CA 2.008 60.228 58.200 0.034 0.000 0.993 178 S CB -0.672 62.548 63.200 0.034 0.000 0.859 178 S HN 0.367 nan 8.310 nan 0.000 0.453 179 N N 1.454 120.171 118.700 0.029 0.000 2.061 179 N HA -0.054 4.685 4.740 -0.002 0.000 0.193 179 N C 1.801 177.331 175.510 0.034 0.000 1.030 179 N CA 2.067 55.134 53.050 0.029 0.000 0.856 179 N CB -0.416 38.085 38.487 0.024 0.000 1.023 179 N HN 0.434 nan 8.380 nan 0.000 0.424 180 A N 0.825 123.668 122.820 0.038 0.000 1.933 180 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 180 A C 1.419 179.050 177.584 0.079 0.000 1.175 180 A CA 0.543 52.614 52.037 0.056 0.000 0.628 180 A CB -0.713 18.321 19.000 0.056 0.000 0.814 180 A HN 0.415 nan 8.150 nan 0.000 0.444 184 H N 2.551 121.610 119.070 -0.018 0.000 3.001 184 H HA -0.032 4.523 4.556 -0.001 0.000 0.334 184 H C 0.192 175.507 175.328 -0.022 0.000 1.034 184 H CA 1.152 57.188 56.048 -0.020 0.000 1.420 184 H CB 0.900 30.648 29.762 -0.023 0.000 1.405 184 H HN 0.122 nan 8.280 nan 0.000 0.593 185 D N 2.945 123.226 120.400 -0.200 0.000 2.264 185 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 185 D C 0.801 177.152 176.300 0.086 0.000 0.966 185 D CA 0.874 54.840 54.000 -0.056 0.000 0.864 185 D CB 0.161 40.884 40.800 -0.128 0.000 0.933 185 D HN 0.582 nan 8.370 nan 0.000 0.499 186 D N -0.074 120.518 120.400 0.321 0.000 2.339 186 D HA 0.029 4.668 4.640 -0.002 0.000 0.217 186 D C 0.295 176.648 176.300 0.088 0.000 1.050 186 D CA -0.098 54.014 54.000 0.188 0.000 0.856 186 D CB 0.587 41.495 40.800 0.181 0.000 0.922 186 D HN 0.144 nan 8.370 nan 0.000 0.518 187 I N 0.730 121.360 120.570 0.099 0.000 2.342 187 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 187 I C 1.225 177.344 176.117 0.005 0.000 1.010 187 I CA -0.549 60.762 61.300 0.018 0.000 1.308 187 I CB 1.665 39.672 38.000 0.013 0.000 1.400 187 I HN -0.184 nan 8.210 nan 0.000 0.488 188 A N 6.764 129.573 122.820 -0.018 0.000 2.115 188 A HA 0.401 4.720 4.320 -0.002 0.000 0.211 188 A C 0.486 178.049 177.584 -0.034 0.000 1.169 188 A CA 0.524 52.548 52.037 -0.022 0.000 0.787 188 A CB 0.321 19.306 19.000 -0.025 0.000 0.858 188 A HN 0.556 nan 8.150 nan 0.000 0.474 189 L N 0.004 121.200 121.223 -0.044 0.000 2.545 189 L HA 0.485 4.824 4.340 -0.002 0.000 0.258 189 L C -2.092 174.740 176.870 -0.063 0.000 0.942 189 L CA -0.625 54.182 54.840 -0.055 0.000 0.855 189 L CB 2.154 44.184 42.059 -0.049 0.000 1.374 189 L HN 0.136 nan 8.230 nan 0.000 0.411 190 I N 4.785 125.307 120.570 -0.079 0.000 2.362 190 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 190 I C -0.625 175.455 176.117 -0.062 0.000 0.994 190 I CA -0.522 60.735 61.300 -0.072 0.000 1.158 190 I CB 1.796 39.740 38.000 -0.093 0.000 1.315 190 I HN 0.366 nan 8.210 nan 0.000 0.451 191 L N 6.599 127.810 121.223 -0.020 0.000 2.272 191 L HA 0.598 4.937 4.340 -0.002 0.000 0.284 191 L C 0.129 177.040 176.870 0.068 0.000 1.045 191 L CA -0.377 54.478 54.840 0.025 0.000 0.842 191 L CB 1.185 43.271 42.059 0.044 0.000 1.224 191 L HN 0.656 nan 8.230 nan 0.000 0.430 192 A N 2.219 125.083 122.820 0.072 0.000 2.287 192 A HA 0.640 4.959 4.320 -0.002 0.000 0.317 192 A C -0.116 177.544 177.584 0.127 0.000 1.220 192 A CA -0.447 51.650 52.037 0.100 0.000 0.835 192 A CB 1.375 20.425 19.000 0.084 0.000 1.180 192 A HN 0.523 nan 8.150 nan 0.000 0.500 193 T N 1.266 115.901 114.554 0.135 0.000 2.792 193 T HA 0.760 5.109 4.350 -0.002 0.000 0.280 193 T C 0.250 175.015 174.700 0.107 0.000 0.990 193 T CA 0.549 62.725 62.100 0.126 0.000 0.960 193 T CB 0.873 69.825 68.868 0.139 0.000 0.939 193 T HN 2.120 nan 8.240 nan 0.000 0.439 194 G N 2.762 111.616 108.800 0.091 0.000 2.512 194 G HA2 0.515 4.474 3.960 -0.002 0.000 0.181 194 G HA3 0.515 4.474 3.960 -0.002 0.000 0.181 194 G C 0.125 175.062 174.900 0.062 0.000 1.173 194 G CA -0.114 45.030 45.100 0.073 0.000 0.988 194 G HN 1.022 nan 8.290 nan 0.000 0.485 195 G N -0.321 108.516 108.800 0.061 0.000 2.653 195 G HA2 0.493 4.452 3.960 -0.002 0.000 0.265 195 G HA3 0.493 4.452 3.960 -0.002 0.000 0.265 195 G C -1.212 173.725 174.900 0.061 0.000 1.237 195 G CA -0.162 44.970 45.100 0.052 0.000 0.946 195 G HN 0.399 nan 8.290 nan 0.000 0.522 196 P HA 0.102 nan 4.420 nan 0.000 0.225 196 P C 1.350 178.686 177.300 0.060 0.000 1.156 196 P CA 0.848 63.979 63.100 0.051 0.000 0.787 196 P CB 0.111 31.837 31.700 0.043 0.000 0.802 200 K N 1.053 121.550 120.400 0.162 0.000 2.074 200 K HA -0.032 4.287 4.320 -0.002 0.000 0.209 200 K C 2.071 178.767 176.600 0.161 0.000 1.048 200 K CA 2.906 59.277 56.287 0.139 0.000 0.926 200 K CB -1.274 31.268 32.500 0.070 0.000 0.713 200 K HN 0.926 nan 8.250 nan 0.000 0.444 201 A N 0.916 123.812 122.820 0.126 0.000 1.908 201 A HA 0.207 4.526 4.320 -0.002 0.000 0.218 201 A C 2.795 180.434 177.584 0.091 0.000 1.181 201 A CA 2.255 54.350 52.037 0.096 0.000 0.627 201 A CB -0.846 18.201 19.000 0.077 0.000 0.818 201 A HN 0.993 nan 8.150 nan 0.000 0.445 202 A N -1.722 121.162 122.820 0.107 0.000 1.930 202 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 202 A C 1.867 179.406 177.584 -0.075 0.000 1.175 202 A CA 1.280 53.321 52.037 0.007 0.000 0.627 202 A CB -0.690 18.294 19.000 -0.026 0.000 0.815 202 A HN 0.612 nan 8.150 nan 0.000 0.443 203 Y N 0.093 120.407 120.300 0.024 0.000 2.502 203 Y HA 0.093 4.642 4.550 -0.001 0.000 0.295 203 Y C 1.517 177.427 175.900 0.016 0.000 1.193 203 Y CA 0.694 58.805 58.100 0.019 0.000 1.295 203 Y CB 0.322 38.792 38.460 0.017 0.000 1.059 203 Y HN 0.224 nan 8.280 nan 0.000 0.514 204 S N -1.485 114.286 115.700 0.119 0.000 2.602 204 S HA 0.003 4.472 4.470 -0.002 0.000 0.240 204 S C 1.425 176.049 174.600 0.041 0.000 0.992 204 S CA 0.333 58.579 58.200 0.077 0.000 0.971 204 S CB 0.066 63.309 63.200 0.073 0.000 0.855 204 S HN 0.414 nan 8.310 nan 0.000 0.481 205 S N 0.660 116.372 115.700 0.020 0.000 2.540 205 S HA 0.401 4.870 4.470 -0.002 0.000 0.218 205 S C 1.423 176.022 174.600 -0.003 0.000 0.977 205 S CA 0.344 58.547 58.200 0.004 0.000 0.918 205 S CB -0.010 63.182 63.200 -0.013 0.000 0.806 205 S HN 0.709 nan 8.310 nan 0.000 0.496 206 G N 0.512 109.312 108.800 0.001 0.000 2.179 206 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 206 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 206 G C -0.154 174.737 174.900 -0.015 0.000 1.010 206 G CA 0.518 45.617 45.100 -0.002 0.000 0.736 206 G HN 0.632 nan 8.290 nan 0.000 0.513 207 K N -0.184 120.195 120.400 -0.034 0.000 2.435 207 K HA 0.652 4.971 4.320 -0.002 0.000 0.251 207 K C -2.496 174.055 176.600 -0.083 0.000 0.954 207 K CA -2.019 54.238 56.287 -0.050 0.000 0.820 207 K CB 1.873 34.340 32.500 -0.056 0.000 1.292 207 K HN -0.043 nan 8.250 nan 0.000 0.436 208 P HA 0.223 nan 4.420 nan 0.000 0.266 208 P C -1.548 175.655 177.300 -0.162 0.000 1.195 208 P CA -0.259 62.787 63.100 -0.090 0.000 0.768 208 P CB 0.939 32.611 31.700 -0.048 0.000 0.838 209 A N 2.908 125.567 122.820 -0.269 0.000 2.539 209 A HA 0.780 5.100 4.320 -0.002 0.000 0.296 209 A C -1.167 176.251 177.584 -0.278 0.000 1.073 209 A CA -0.627 51.181 52.037 -0.381 0.000 0.700 209 A CB 1.136 19.668 19.000 -0.779 0.000 1.296 209 A HN 0.437 nan 8.150 nan 0.000 0.405 210 I N 1.344 121.827 120.570 -0.145 0.000 2.447 210 I HA 0.532 4.701 4.170 -0.002 0.000 0.287 210 I C 0.531 176.683 176.117 0.059 0.000 1.023 210 I CA -0.512 60.781 61.300 -0.012 0.000 1.083 210 I CB 2.327 40.309 38.000 -0.031 0.000 1.245 210 I HN 0.746 nan 8.210 nan 0.000 0.434 211 G N 5.500 114.412 108.800 0.186 0.000 2.343 211 G HA2 0.655 4.614 3.960 -0.002 0.000 0.319 211 G HA3 0.655 4.614 3.960 -0.002 0.000 0.319 211 G C -0.788 174.205 174.900 0.155 0.000 1.126 211 G CA -0.343 44.884 45.100 0.212 0.000 0.889 211 G HN 0.333 nan 8.290 nan 0.000 0.457 212 V N 1.215 121.213 119.914 0.140 0.000 2.960 212 V HA 0.905 5.024 4.120 -0.002 0.000 0.315 212 V C 1.046 177.203 176.094 0.106 0.000 1.087 212 V CA 0.601 62.978 62.300 0.129 0.000 0.982 212 V CB 1.575 33.481 31.823 0.138 0.000 1.039 212 V HN 1.537 nan 8.190 nan 0.000 0.437 213 G N 1.210 110.057 108.800 0.078 0.000 2.380 213 G HA2 0.234 4.193 3.960 -0.002 0.000 0.197 213 G HA3 0.234 4.193 3.960 -0.002 0.000 0.197 213 G C 0.632 175.529 174.900 -0.005 0.000 1.001 213 G CA 0.821 45.940 45.100 0.032 0.000 0.668 213 G HN 2.307 nan 8.290 nan 0.000 0.483 214 A N -1.411 121.435 122.820 0.043 0.000 5.135 214 A HA 0.437 4.756 4.320 -0.002 0.000 0.292 214 A C 1.748 179.340 177.584 0.014 0.000 2.079 214 A CA 2.574 54.631 52.037 0.033 0.000 0.716 214 A CB -1.499 17.314 19.000 -0.311 0.000 1.208 214 A HN 2.829 nan 8.150 nan 0.000 0.351 215 G N -1.657 107.120 108.800 -0.039 0.000 2.360 215 G HA2 0.534 4.493 3.960 -0.002 0.000 0.276 215 G HA3 0.534 4.493 3.960 -0.002 0.000 0.276 215 G C -1.128 173.754 174.900 -0.030 0.000 1.256 215 G CA 0.563 45.656 45.100 -0.013 0.000 0.890 215 G HN 1.670 nan 8.290 nan 0.000 0.486 216 N N -0.435 118.258 118.700 -0.012 0.000 2.438 216 N HA 0.575 5.314 4.740 -0.002 0.000 0.282 216 N C -0.631 174.888 175.510 0.016 0.000 1.037 216 N CA -0.240 52.804 53.050 -0.010 0.000 0.942 216 N CB 1.749 40.215 38.487 -0.034 0.000 1.136 216 N HN 0.382 nan 8.380 nan 0.000 0.481 217 V N 6.146 126.080 119.914 0.033 0.000 2.313 217 V HA 0.429 4.548 4.120 -0.002 0.000 0.278 217 V C -2.089 174.065 176.094 0.101 0.000 1.017 217 V CA -1.402 60.939 62.300 0.067 0.000 0.823 217 V CB 1.240 33.100 31.823 0.062 0.000 1.010 217 V HN 0.655 nan 8.190 nan 0.000 0.443 218 P HA 0.414 nan 4.420 nan 0.000 0.288 218 P C -0.983 176.442 177.300 0.209 0.000 1.267 218 P CA -0.401 62.789 63.100 0.151 0.000 0.815 218 P CB 2.194 33.968 31.700 0.124 0.000 0.989 219 V N 3.700 123.747 119.914 0.221 0.000 2.444 219 V HA 0.211 4.330 4.120 -0.002 0.000 0.294 219 V C 0.326 176.560 176.094 0.232 0.000 1.022 219 V CA -0.815 61.633 62.300 0.246 0.000 0.850 219 V CB 2.048 34.026 31.823 0.259 0.000 0.992 219 V HN 0.270 nan 8.190 nan 0.000 0.426 220 V N 6.548 126.586 119.914 0.207 0.000 2.465 220 V HA 0.461 4.580 4.120 -0.002 0.000 0.279 220 V C -0.041 176.162 176.094 0.181 0.000 1.045 220 V CA -0.222 62.185 62.300 0.179 0.000 0.938 220 V CB 1.549 33.464 31.823 0.153 0.000 0.986 220 V HN 0.676 nan 8.190 nan 0.000 0.467 221 I N 5.099 125.768 120.570 0.165 0.000 2.382 221 I HA 0.377 4.546 4.170 -0.002 0.000 0.285 221 I C -0.314 175.876 176.117 0.123 0.000 1.007 221 I CA -0.615 60.761 61.300 0.128 0.000 1.142 221 I CB 1.593 39.609 38.000 0.026 0.000 1.289 221 I HN 0.714 nan 8.210 nan 0.000 0.453 222 D N 3.907 124.377 120.400 0.117 0.000 2.529 222 D HA 0.183 4.822 4.640 -0.002 0.000 0.273 222 D C 0.645 176.975 176.300 0.050 0.000 1.197 222 D CA -0.517 53.551 54.000 0.113 0.000 1.070 222 D CB 0.772 41.649 40.800 0.128 0.000 1.134 222 D HN 0.408 nan 8.370 nan 0.000 0.590 223 E N -1.401 118.823 120.200 0.039 0.000 2.418 223 E HA -0.024 4.325 4.350 -0.002 0.000 0.197 223 E C 1.486 178.082 176.600 -0.007 0.000 1.026 223 E CA 1.364 57.775 56.400 0.018 0.000 0.862 223 E CB -0.735 28.976 29.700 0.018 0.000 0.799 223 E HN 0.642 nan 8.360 nan 0.000 0.518 224 T N -2.302 112.238 114.554 -0.024 0.000 3.044 224 T HA 0.418 4.767 4.350 -0.002 0.000 0.250 224 T C 1.058 175.742 174.700 -0.025 0.000 1.081 224 T CA -0.021 62.057 62.100 -0.037 0.000 1.040 224 T CB -0.019 68.808 68.868 -0.069 0.000 0.962 224 T HN 0.186 nan 8.240 nan 0.000 0.506 225 A N 2.143 124.958 122.820 -0.009 0.000 2.520 225 A HA 0.238 4.557 4.320 -0.002 0.000 0.235 225 A C 0.457 178.038 177.584 -0.006 0.000 1.065 225 A CA -0.304 51.742 52.037 0.015 0.000 0.764 225 A CB -0.177 18.849 19.000 0.044 0.000 1.002 225 A HN 0.408 nan 8.150 nan 0.000 0.502 226 D N 2.232 122.635 120.400 0.005 0.000 2.346 226 D HA 0.033 4.672 4.640 -0.002 0.000 0.267 226 D C 1.119 177.388 176.300 -0.051 0.000 1.320 226 D CA -0.216 53.776 54.000 -0.014 0.000 0.951 226 D CB 0.129 40.931 40.800 0.005 0.000 1.079 226 D HN 0.334 nan 8.370 nan 0.000 0.509 227 I N 3.827 124.353 120.570 -0.074 0.000 2.315 227 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 227 I C 2.090 178.114 176.117 -0.154 0.000 1.117 227 I CA 0.887 62.110 61.300 -0.129 0.000 1.404 227 I CB -0.468 37.461 38.000 -0.118 0.000 1.071 227 I HN 0.388 nan 8.210 nan 0.000 0.419 228 K N 0.498 120.840 120.400 -0.096 0.000 2.057 228 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 228 K C 2.284 178.839 176.600 -0.076 0.000 1.050 228 K CA 1.030 57.278 56.287 -0.065 0.000 0.935 228 K CB -0.164 32.323 32.500 -0.022 0.000 0.715 228 K HN 0.168 nan 8.250 nan 0.000 0.439 229 R N 0.898 121.356 120.500 -0.069 0.000 2.075 229 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 229 R C 2.242 178.437 176.300 -0.174 0.000 1.126 229 R CA 1.313 57.377 56.100 -0.061 0.000 0.963 229 R CB -0.196 30.107 30.300 0.005 0.000 0.858 229 R HN 0.190 nan 8.270 nan 0.000 0.435 230 A N 0.369 123.002 122.820 -0.313 0.000 1.851 230 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 230 A C 2.266 179.486 177.584 -0.607 0.000 1.195 230 A CA 1.822 53.398 52.037 -0.768 0.000 0.622 230 A CB -0.817 17.749 19.000 -0.723 0.000 0.831 230 A HN 0.218 nan 8.150 nan 0.000 0.444 231 V N -0.026 119.606 119.914 -0.471 0.000 2.287 231 V HA -0.292 3.828 4.120 -0.002 0.000 0.248 231 V C 3.072 178.882 176.094 -0.473 0.000 1.053 231 V CA 2.148 64.147 62.300 -0.501 0.000 1.027 231 V CB -1.406 30.060 31.823 -0.595 0.000 0.646 231 V HN 0.650 nan 8.190 nan 0.000 0.447 232 A N -0.259 122.291 122.820 -0.450 0.000 1.883 232 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 232 A C 2.485 179.954 177.584 -0.191 0.000 1.186 232 A CA 2.444 54.251 52.037 -0.383 0.000 0.624 232 A CB -0.808 18.134 19.000 -0.097 0.000 0.822 232 A HN 0.525 nan 8.150 nan 0.000 0.444 233 S N -0.666 114.950 115.700 -0.140 0.000 2.368 233 S HA -0.113 4.357 4.470 -0.002 0.000 0.225 233 S C 1.803 176.395 174.600 -0.014 0.000 1.030 233 S CA 1.275 59.459 58.200 -0.026 0.000 0.999 233 S CB -0.432 62.824 63.200 0.093 0.000 0.844 233 S HN 0.304 nan 8.310 nan 0.000 0.459 234 V N 1.586 121.450 119.914 -0.084 0.000 2.626 234 V HA -0.012 4.107 4.120 -0.002 0.000 0.252 234 V C 1.042 177.145 176.094 0.015 0.000 1.067 234 V CA 1.120 63.412 62.300 -0.014 0.000 1.081 234 V CB -0.499 31.288 31.823 -0.062 0.000 0.686 234 V HN 0.303 nan 8.190 nan 0.000 0.468 238 K N 2.467 122.902 120.400 0.059 0.000 2.217 238 K HA 0.128 4.447 4.320 -0.002 0.000 0.202 238 K C 1.957 178.595 176.600 0.063 0.000 1.051 238 K CA 1.850 58.170 56.287 0.055 0.000 0.952 238 K CB -0.671 31.851 32.500 0.038 0.000 0.736 238 K HN 0.810 nan 8.250 nan 0.000 0.453 239 T N -2.502 112.103 114.554 0.084 0.000 3.022 239 T HA 0.126 4.475 4.350 -0.002 0.000 0.250 239 T C 0.557 175.313 174.700 0.093 0.000 1.060 239 T CA -0.559 61.584 62.100 0.071 0.000 1.013 239 T CB -0.363 68.541 68.868 0.060 0.000 0.982 239 T HN -0.024 nan 8.240 nan 0.000 0.508 240 F N 3.908 123.849 119.950 -0.016 0.000 2.519 240 F HA 0.322 4.848 4.527 -0.002 0.000 0.375 240 F C 0.585 176.369 175.800 -0.027 0.000 1.084 240 F CA -0.398 57.588 58.000 -0.023 0.000 1.147 240 F CB -0.220 38.760 39.000 -0.034 0.000 1.088 240 F HN 0.191 nan 8.300 nan 0.000 0.555 241 D N 4.380 124.505 120.400 -0.460 0.000 2.723 241 D HA -0.302 4.337 4.640 -0.002 0.000 0.236 241 D C -0.125 176.095 176.300 -0.134 0.000 1.138 241 D CA 1.200 54.999 54.000 -0.335 0.000 0.676 241 D CB -1.373 39.211 40.800 -0.360 0.000 1.069 241 D HN 0.779 nan 8.370 nan 0.000 0.430 242 N N -1.036 117.612 118.700 -0.087 0.000 2.714 242 N HA -0.180 4.559 4.740 -0.002 0.000 0.252 242 N C 1.116 176.617 175.510 -0.016 0.000 1.014 242 N CA 2.217 55.243 53.050 -0.040 0.000 0.735 242 N CB -1.547 36.911 38.487 -0.049 0.000 0.924 242 N HN 0.996 nan 8.380 nan 0.000 0.540 243 G N -2.567 106.245 108.800 0.019 0.000 2.148 243 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.254 243 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.254 243 G C 0.121 175.035 174.900 0.023 0.000 0.981 243 G CA 0.259 45.379 45.100 0.033 0.000 0.670 243 G HN 0.517 nan 8.290 nan 0.000 0.528 244 V N 1.296 121.217 119.914 0.012 0.000 2.287 244 V HA 0.482 4.601 4.120 -0.002 0.000 0.246 244 V C 0.245 176.367 176.094 0.047 0.000 1.165 244 V CA 0.119 62.422 62.300 0.004 0.000 1.088 244 V CB 0.822 32.628 31.823 -0.028 0.000 1.242 244 V HN 0.439 nan 8.190 nan 0.000 0.497 245 V N 3.766 123.702 119.914 0.037 0.000 2.817 245 V HA 0.204 4.323 4.120 -0.002 0.000 0.303 245 V C 0.394 176.476 176.094 -0.020 0.000 1.151 245 V CA -0.618 61.703 62.300 0.035 0.000 0.929 245 V CB 1.542 33.396 31.823 0.051 0.000 1.030 245 V HN 0.685 nan 8.190 nan 0.000 0.427 246 C N 2.309 121.580 119.300 -0.050 0.000 2.563 246 C HA 0.319 4.778 4.460 -0.002 0.000 0.268 246 C C 1.747 176.627 174.990 -0.183 0.000 1.365 246 C CA 0.793 59.756 59.018 -0.092 0.000 1.754 246 C CB -0.531 27.164 27.740 -0.074 0.000 1.932 246 C HN 0.967 nan 8.230 nan 0.000 0.536 247 A N 0.723 123.442 122.820 -0.167 0.000 2.827 247 A HA 0.486 4.805 4.320 -0.002 0.000 0.300 247 A C 0.588 178.125 177.584 -0.078 0.000 1.237 247 A CA 0.058 51.964 52.037 -0.219 0.000 0.964 247 A CB -0.301 18.621 19.000 -0.129 0.000 1.143 247 A HN 0.470 nan 8.150 nan 0.000 0.554 248 S N 0.823 116.492 115.700 -0.052 0.000 2.565 248 S HA 0.477 4.946 4.470 -0.002 0.000 0.290 248 S C -0.072 174.543 174.600 0.025 0.000 1.150 248 S CA -0.672 57.526 58.200 -0.004 0.000 1.058 248 S CB 0.869 64.070 63.200 0.002 0.000 1.032 248 S HN 0.439 nan 8.310 nan 0.000 0.510 249 E N 2.667 122.900 120.200 0.054 0.000 2.502 249 E HA 0.015 4.364 4.350 -0.002 0.000 0.261 249 E C -0.097 176.552 176.600 0.082 0.000 0.974 249 E CA -0.086 56.364 56.400 0.084 0.000 0.936 249 E CB 0.265 30.032 29.700 0.112 0.000 0.926 249 E HN 0.722 nan 8.360 nan 0.000 0.459 250 Q N 0.073 119.933 119.800 0.101 0.000 2.431 250 Q HA 0.313 4.652 4.340 -0.002 0.000 0.244 250 Q C 0.155 176.256 176.000 0.167 0.000 0.880 250 Q CA 0.827 56.697 55.803 0.112 0.000 0.954 250 Q CB 1.064 29.859 28.738 0.096 0.000 1.105 250 Q HN 0.667 nan 8.270 nan 0.000 0.558 251 A N -0.262 122.675 122.820 0.195 0.000 2.587 251 A HA 0.671 4.990 4.320 -0.002 0.000 0.293 251 A C -1.436 176.294 177.584 0.244 0.000 1.087 251 A CA -0.473 51.724 52.037 0.267 0.000 0.692 251 A CB 1.854 21.136 19.000 0.470 0.000 1.291 251 A HN -0.068 nan 8.150 nan 0.000 0.407 252 V N 1.927 121.992 119.914 0.251 0.000 2.407 252 V HA 0.426 4.545 4.120 -0.002 0.000 0.291 252 V C -0.861 175.402 176.094 0.282 0.000 1.018 252 V CA -0.218 62.214 62.300 0.219 0.000 0.842 252 V CB 1.119 33.057 31.823 0.192 0.000 0.996 252 V HN 0.639 nan 8.190 nan 0.000 0.426 253 I N 6.636 127.370 120.570 0.274 0.000 2.307 253 I HA 0.443 4.612 4.170 -0.002 0.000 0.289 253 I C -0.558 175.700 176.117 0.235 0.000 1.021 253 I CA -0.544 60.933 61.300 0.294 0.000 1.224 253 I CB 1.552 39.693 38.000 0.233 0.000 1.376 253 I HN 0.224 nan 8.210 nan 0.000 0.470 254 V N 7.077 127.153 119.914 0.269 0.000 2.409 254 V HA 0.262 4.381 4.120 -0.002 0.000 0.291 254 V C 0.308 176.553 176.094 0.251 0.000 1.020 254 V CA -0.893 61.546 62.300 0.232 0.000 0.848 254 V CB 1.851 33.780 31.823 0.177 0.000 0.990 254 V HN 0.368 nan 8.190 nan 0.000 0.430 255 V N 3.719 123.743 119.914 0.183 0.000 2.617 255 V HA -0.071 4.049 4.120 -0.002 0.000 0.304 255 V C 1.607 177.791 176.094 0.151 0.000 1.040 255 V CA 0.768 63.159 62.300 0.152 0.000 1.149 255 V CB 0.589 32.495 31.823 0.138 0.000 0.914 255 V HN 1.115 nan 8.190 nan 0.000 0.487 256 D N 3.146 123.610 120.400 0.105 0.000 2.190 256 D HA -0.214 4.425 4.640 -0.002 0.000 0.200 256 D C 1.938 178.294 176.300 0.092 0.000 0.992 256 D CA 1.833 55.875 54.000 0.071 0.000 0.854 256 D CB 0.119 40.913 40.800 -0.010 0.000 0.936 256 D HN 0.786 nan 8.370 nan 0.000 0.462 257 E N -0.638 119.605 120.200 0.072 0.000 2.130 257 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 257 E C 1.404 178.042 176.600 0.062 0.000 0.998 257 E CA 1.543 57.975 56.400 0.054 0.000 0.806 257 E CB 0.161 29.884 29.700 0.039 0.000 0.738 257 E HN 0.395 nan 8.360 nan 0.000 0.459 258 V N -1.968 117.996 119.914 0.082 0.000 3.176 258 V HA 0.128 4.247 4.120 -0.002 0.000 0.332 258 V C 1.217 177.348 176.094 0.063 0.000 1.414 258 V CA -0.383 61.947 62.300 0.049 0.000 1.133 258 V CB -0.595 31.236 31.823 0.013 0.000 1.088 258 V HN 0.185 nan 8.190 nan 0.000 0.473 259 Y N 1.599 121.891 120.300 -0.013 0.000 2.220 259 Y HA -0.041 4.508 4.550 -0.002 0.000 0.291 259 Y C 2.153 178.040 175.900 -0.022 0.000 1.129 259 Y CA 2.143 60.237 58.100 -0.010 0.000 1.161 259 Y CB 0.231 38.694 38.460 0.006 0.000 0.997 259 Y HN 0.280 nan 8.280 nan 0.000 0.522 260 D N 0.021 120.515 120.400 0.158 0.000 2.183 260 D HA -0.161 4.478 4.640 -0.002 0.000 0.203 260 D C 1.919 178.197 176.300 -0.037 0.000 0.969 260 D CA 1.173 55.212 54.000 0.064 0.000 0.842 260 D CB -0.167 40.687 40.800 0.091 0.000 0.957 260 D HN 0.563 nan 8.370 nan 0.000 0.484 261 E N 0.510 120.684 120.200 -0.044 0.000 2.072 261 E HA -0.122 4.228 4.350 -0.002 0.000 0.191 261 E C 2.097 178.599 176.600 -0.163 0.000 0.985 261 E CA 0.541 56.893 56.400 -0.081 0.000 0.801 261 E CB 0.273 29.937 29.700 -0.061 0.000 0.750 261 E HN -0.027 nan 8.360 nan 0.000 0.452 262 V N 1.605 121.384 119.914 -0.225 0.000 2.237 262 V HA -0.285 3.834 4.120 -0.002 0.000 0.245 262 V C 2.557 178.368 176.094 -0.472 0.000 1.046 262 V CA 2.221 64.283 62.300 -0.396 0.000 1.007 262 V CB -0.557 31.032 31.823 -0.390 0.000 0.638 262 V HN 0.297 nan 8.190 nan 0.000 0.445 263 K N 0.131 120.342 120.400 -0.315 0.000 2.089 263 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 263 K C 2.198 178.776 176.600 -0.037 0.000 1.048 263 K CA 2.374 58.596 56.287 -0.108 0.000 0.926 263 K CB -0.257 32.138 32.500 -0.175 0.000 0.714 263 K HN 0.599 nan 8.250 nan 0.000 0.448 264 E N 1.404 121.553 120.200 -0.084 0.000 2.077 264 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 264 E C 1.962 178.533 176.600 -0.048 0.000 0.989 264 E CA 1.181 57.554 56.400 -0.046 0.000 0.800 264 E CB -0.503 29.169 29.700 -0.045 0.000 0.746 264 E HN 0.223 nan 8.360 nan 0.000 0.452 265 R N -0.823 119.596 120.500 -0.134 0.000 2.193 265 R HA 0.026 4.365 4.340 -0.002 0.000 0.229 265 R C 2.032 178.329 176.300 -0.005 0.000 1.110 265 R CA 0.738 56.773 56.100 -0.108 0.000 0.988 265 R CB -0.845 29.337 30.300 -0.196 0.000 0.871 265 R HN 0.506 nan 8.270 nan 0.000 0.458 266 F N 0.777 120.726 119.950 -0.003 0.000 2.095 266 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 266 F C 2.475 178.300 175.800 0.041 0.000 1.104 266 F CA 1.190 59.193 58.000 0.005 0.000 1.232 266 F CB -1.016 37.939 39.000 -0.074 0.000 0.987 266 F HN 0.052 nan 8.300 nan 0.000 0.475 267 A N -0.909 122.029 122.820 0.195 0.000 2.024 267 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 267 A C 2.385 180.013 177.584 0.074 0.000 1.164 267 A CA 1.885 53.987 52.037 0.108 0.000 0.643 267 A CB -1.102 17.932 19.000 0.057 0.000 0.806 267 A HN 0.385 nan 8.150 nan 0.000 0.451 268 S N -1.118 114.614 115.700 0.053 0.000 2.423 268 S HA -0.153 4.316 4.470 -0.002 0.000 0.231 268 S C 1.542 176.063 174.600 -0.131 0.000 1.014 268 S CA 1.100 59.265 58.200 -0.058 0.000 0.965 268 S CB -0.564 62.566 63.200 -0.118 0.000 0.785 268 S HN 0.718 nan 8.310 nan 0.000 0.495 269 H N 0.643 119.745 119.070 0.053 0.000 2.549 269 H HA 0.264 4.819 4.556 -0.002 0.000 0.279 269 H C 1.312 176.679 175.328 0.064 0.000 1.018 269 H CA 0.679 56.763 56.048 0.059 0.000 1.175 269 H CB 0.522 30.334 29.762 0.083 0.000 1.485 269 H HN 0.532 nan 8.280 nan 0.000 0.543 270 K N 0.134 120.617 120.400 0.138 0.000 3.291 270 K HA -0.133 4.187 4.320 -0.002 0.000 0.290 270 K C 0.236 176.904 176.600 0.113 0.000 1.235 270 K CA 0.781 57.129 56.287 0.103 0.000 0.848 270 K CB -2.772 29.770 32.500 0.070 0.000 1.295 270 K HN 0.526 nan 8.250 nan 0.000 0.497 271 A N 1.448 124.354 122.820 0.144 0.000 2.260 271 A HA 0.571 4.890 4.320 -0.002 0.000 0.312 271 A C -0.071 177.535 177.584 0.035 0.000 1.321 271 A CA -0.188 51.886 52.037 0.061 0.000 0.928 271 A CB 0.118 19.140 19.000 0.037 0.000 1.158 271 A HN 0.731 nan 8.150 nan 0.000 0.542 272 H N 3.423 122.452 119.070 -0.068 0.000 2.800 272 H HA 0.307 4.862 4.556 -0.002 0.000 0.291 272 H C -0.883 174.372 175.328 -0.122 0.000 1.076 272 H CA -0.002 56.008 56.048 -0.063 0.000 1.452 272 H CB 0.841 30.578 29.762 -0.042 0.000 1.461 272 H HN 0.326 nan 8.280 nan 0.000 0.488 273 V N 8.244 127.828 119.914 -0.550 0.000 2.408 273 V HA 0.045 4.164 4.120 -0.002 0.000 0.267 273 V C 0.617 176.360 176.094 -0.584 0.000 1.047 273 V CA -0.404 61.613 62.300 -0.472 0.000 0.937 273 V CB 0.632 32.290 31.823 -0.276 0.000 0.999 273 V HN 0.592 nan 8.190 nan 0.000 0.472 274 L N 5.286 126.289 121.223 -0.366 0.000 2.416 274 L HA 0.254 4.593 4.340 -0.002 0.000 0.272 274 L C 1.120 177.899 176.870 -0.151 0.000 1.161 274 L CA 0.304 55.033 54.840 -0.186 0.000 0.845 274 L CB 1.024 43.039 42.059 -0.074 0.000 1.119 274 L HN 0.854 nan 8.230 nan 0.000 0.464 275 S N 2.086 117.744 115.700 -0.071 0.000 2.587 275 S HA 0.178 4.647 4.470 -0.002 0.000 0.260 275 S C 1.409 175.987 174.600 -0.036 0.000 1.353 275 S CA -0.015 58.158 58.200 -0.044 0.000 0.995 275 S CB 1.011 64.208 63.200 -0.005 0.000 0.912 275 S HN 0.679 nan 8.310 nan 0.000 0.568 276 K N 0.790 121.174 120.400 -0.027 0.000 2.059 276 K HA -0.158 4.161 4.320 -0.002 0.000 0.212 276 K C 2.538 179.138 176.600 0.001 0.000 1.050 276 K CA 2.598 58.874 56.287 -0.019 0.000 0.927 276 K CB -2.328 30.166 32.500 -0.009 0.000 0.714 276 K HN 1.033 nan 8.250 nan 0.000 0.447 277 T N -1.507 113.053 114.554 0.010 0.000 2.896 277 T HA -0.111 4.238 4.350 -0.002 0.000 0.263 277 T C 1.654 176.374 174.700 0.033 0.000 1.050 277 T CA 1.242 63.355 62.100 0.021 0.000 1.140 277 T CB -0.178 68.701 68.868 0.019 0.000 0.877 277 T HN 0.443 nan 8.240 nan 0.000 0.457 278 D N 2.094 122.515 120.400 0.035 0.000 2.117 278 D HA 0.023 4.662 4.640 -0.002 0.000 0.197 278 D C 2.498 178.843 176.300 0.075 0.000 0.987 278 D CA 1.518 55.551 54.000 0.055 0.000 0.829 278 D CB -0.708 40.137 40.800 0.075 0.000 0.961 278 D HN 0.559 nan 8.370 nan 0.000 0.460 279 A N 1.302 124.152 122.820 0.050 0.000 1.883 279 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 279 A C 1.866 179.548 177.584 0.163 0.000 1.186 279 A CA 1.921 54.010 52.037 0.087 0.000 0.624 279 A CB -0.551 18.412 19.000 -0.063 0.000 0.822 279 A HN 0.058 nan 8.150 nan 0.000 0.444 280 D N -0.237 120.218 120.400 0.092 0.000 2.133 280 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 280 D C 2.301 178.644 176.300 0.073 0.000 0.997 280 D CA 2.356 56.405 54.000 0.082 0.000 0.840 280 D CB -0.297 40.533 40.800 0.050 0.000 0.947 280 D HN 0.579 nan 8.370 nan 0.000 0.452 281 K N 0.703 121.142 120.400 0.065 0.000 2.148 281 K HA -0.018 4.301 4.320 -0.002 0.000 0.204 281 K C 2.286 178.912 176.600 0.043 0.000 1.050 281 K CA 0.966 57.280 56.287 0.045 0.000 0.942 281 K CB -0.921 31.601 32.500 0.037 0.000 0.724 281 K HN 0.142 nan 8.250 nan 0.000 0.446 282 V N 0.826 120.790 119.914 0.084 0.000 2.488 282 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 282 V C 2.491 178.556 176.094 -0.049 0.000 1.046 282 V CA 1.362 63.693 62.300 0.052 0.000 1.053 282 V CB -0.483 31.437 31.823 0.162 0.000 0.679 282 V HN 0.509 nan 8.190 nan 0.000 0.458 283 R N 0.928 121.432 120.500 0.007 0.000 2.122 283 R HA -0.191 4.148 4.340 -0.002 0.000 0.236 283 R C 2.222 178.470 176.300 -0.086 0.000 1.129 283 R CA 1.837 57.895 56.100 -0.069 0.000 0.925 283 R CB -0.375 29.953 30.300 0.048 0.000 0.850 283 R HN 0.410 nan 8.270 nan 0.000 0.431 284 K N 0.363 120.740 120.400 -0.037 0.000 2.519 284 K HA -0.054 4.265 4.320 -0.002 0.000 0.196 284 K C 1.751 178.320 176.600 -0.051 0.000 1.041 284 K CA 0.723 56.987 56.287 -0.039 0.000 0.954 284 K CB 0.073 32.564 32.500 -0.015 0.000 0.774 284 K HN 0.169 nan 8.250 nan 0.000 0.480 285 V N 0.799 120.674 119.914 -0.064 0.000 3.085 285 V HA -0.017 4.102 4.120 -0.002 0.000 0.245 285 V C 2.107 178.140 176.094 -0.102 0.000 1.114 285 V CA 0.483 62.742 62.300 -0.069 0.000 1.108 285 V CB -0.178 31.614 31.823 -0.052 0.000 0.798 285 V HN 0.117 nan 8.190 nan 0.000 0.471 286 L N -0.436 120.694 121.223 -0.156 0.000 2.109 286 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 286 L C 0.664 177.429 176.870 -0.176 0.000 1.086 286 L CA 1.283 56.004 54.840 -0.198 0.000 0.760 286 L CB -0.095 41.766 42.059 -0.330 0.000 0.910 286 L HN 0.198 nan 8.230 nan 0.000 0.437 287 L N -0.206 120.910 121.223 -0.178 0.000 2.362 287 L HA 0.532 4.871 4.340 -0.002 0.000 0.271 287 L C -0.595 176.211 176.870 -0.107 0.000 1.002 287 L CA -0.404 54.337 54.840 -0.165 0.000 0.818 287 L CB 2.571 44.479 42.059 -0.251 0.000 1.298 287 L HN -0.048 nan 8.230 nan 0.000 0.420 292 L N 1.928 123.128 121.223 -0.038 0.000 2.462 292 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 292 L C 0.545 177.387 176.870 -0.047 0.000 1.166 292 L CA 0.211 55.018 54.840 -0.056 0.000 0.880 292 L CB 0.161 42.198 42.059 -0.037 0.000 1.142 292 L HN 0.750 nan 8.230 nan 0.000 0.473 293 N N 4.014 122.676 118.700 -0.064 0.000 2.431 293 N HA 0.108 4.847 4.740 -0.002 0.000 0.265 293 N C 0.850 176.333 175.510 -0.046 0.000 1.184 293 N CA 0.683 53.702 53.050 -0.051 0.000 0.943 293 N CB 1.381 39.831 38.487 -0.062 0.000 1.080 293 N HN 0.775 nan 8.380 nan 0.000 0.477 294 A N 4.565 127.366 122.820 -0.032 0.000 1.940 294 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 294 A C 2.186 179.747 177.584 -0.038 0.000 1.176 294 A CA 2.351 54.368 52.037 -0.034 0.000 0.631 294 A CB -1.082 17.909 19.000 -0.014 0.000 0.814 294 A HN 0.790 nan 8.150 nan 0.000 0.446 295 K N 0.021 120.401 120.400 -0.033 0.000 2.280 295 K HA -0.006 4.313 4.320 -0.002 0.000 0.202 295 K C 1.556 178.132 176.600 -0.040 0.000 1.047 295 K CA 1.695 57.962 56.287 -0.033 0.000 0.942 295 K CB -1.110 31.373 32.500 -0.028 0.000 0.739 295 K HN 1.071 nan 8.250 nan 0.000 0.457 296 I N -3.244 117.297 120.570 -0.048 0.000 3.854 296 I HA 0.233 4.402 4.170 -0.002 0.000 0.312 296 I C 0.509 176.593 176.117 -0.053 0.000 1.273 296 I CA -0.461 60.807 61.300 -0.053 0.000 1.298 296 I CB 0.485 38.445 38.000 -0.066 0.000 1.071 296 I HN -0.132 nan 8.210 nan 0.000 0.428 297 V N 3.934 123.815 119.914 -0.055 0.000 2.485 297 V HA 0.395 4.514 4.120 -0.002 0.000 0.287 297 V C 1.567 177.629 176.094 -0.053 0.000 1.022 297 V CA 0.801 63.068 62.300 -0.055 0.000 1.067 297 V CB -0.326 31.461 31.823 -0.061 0.000 0.967 297 V HN 0.787 nan 8.190 nan 0.000 0.479 298 G N 3.683 112.453 108.800 -0.049 0.000 2.148 298 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.254 298 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.254 298 G C 0.125 174.995 174.900 -0.049 0.000 0.981 298 G CA -0.134 44.935 45.100 -0.052 0.000 0.670 298 G HN 0.607 nan 8.290 nan 0.000 0.528 299 Q N 0.285 120.059 119.800 -0.044 0.000 2.230 299 Q HA 0.485 4.824 4.340 -0.002 0.000 0.248 299 Q C -2.312 173.667 176.000 -0.033 0.000 0.915 299 Q CA -2.034 53.745 55.803 -0.039 0.000 0.900 299 Q CB 1.278 29.994 28.738 -0.038 0.000 1.229 299 Q HN 0.228 nan 8.270 nan 0.000 0.439 300 P HA 0.054 nan 4.420 nan 0.000 0.272 300 P C 0.002 177.291 177.300 -0.020 0.000 1.240 300 P CA 0.083 63.169 63.100 -0.024 0.000 0.791 300 P CB 0.584 32.270 31.700 -0.024 0.000 0.978 301 A N 1.464 124.277 122.820 -0.012 0.000 1.902 301 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 301 A C 2.015 179.588 177.584 -0.017 0.000 1.181 301 A CA 2.551 54.584 52.037 -0.007 0.000 0.623 301 A CB -2.181 16.821 19.000 0.004 0.000 0.818 301 A HN 0.655 nan 8.150 nan 0.000 0.443 302 T N -1.756 112.783 114.554 -0.024 0.000 2.720 302 T HA -0.065 4.284 4.350 -0.002 0.000 0.268 302 T C 1.879 176.559 174.700 -0.033 0.000 1.037 302 T CA 1.878 63.957 62.100 -0.036 0.000 1.144 302 T CB -0.624 68.223 68.868 -0.034 0.000 0.864 302 T HN 0.611 nan 8.240 nan 0.000 0.444 303 A N 0.923 123.726 122.820 -0.028 0.000 1.968 303 A HA 0.277 4.596 4.320 -0.002 0.000 0.217 303 A C 2.342 179.910 177.584 -0.026 0.000 1.169 303 A CA 0.835 52.856 52.037 -0.027 0.000 0.638 303 A CB -0.682 18.302 19.000 -0.027 0.000 0.812 303 A HN 0.576 nan 8.150 nan 0.000 0.446 304 I N -0.309 120.246 120.570 -0.025 0.000 2.315 304 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 304 I C 2.909 179.017 176.117 -0.016 0.000 1.117 304 I CA 0.806 62.092 61.300 -0.024 0.000 1.404 304 I CB -0.217 37.768 38.000 -0.025 0.000 1.071 304 I HN 0.350 nan 8.210 nan 0.000 0.419 305 A N 0.867 123.678 122.820 -0.015 0.000 1.851 305 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 305 A C 1.786 179.358 177.584 -0.020 0.000 1.195 305 A CA 1.896 53.923 52.037 -0.017 0.000 0.622 305 A CB -1.293 17.681 19.000 -0.044 0.000 0.831 305 A HN 0.405 nan 8.150 nan 0.000 0.444 309 G N -0.600 108.197 108.800 -0.004 0.000 2.131 309 G HA2 0.040 4.000 3.960 -0.002 0.000 0.201 309 G HA3 0.040 4.000 3.960 -0.002 0.000 0.201 309 G C -0.092 174.806 174.900 -0.003 0.000 1.000 309 G CA 0.076 45.174 45.100 -0.004 0.000 0.680 309 G HN 1.351 nan 8.290 nan 0.000 0.514 310 V N 0.340 120.249 119.914 -0.007 0.000 2.370 310 V HA 0.782 4.901 4.120 -0.002 0.000 0.283 310 V C 0.772 176.840 176.094 -0.044 0.000 1.023 310 V CA -0.266 62.028 62.300 -0.010 0.000 0.857 310 V CB 1.288 33.117 31.823 0.010 0.000 0.985 310 V HN 0.789 nan 8.190 nan 0.000 0.443 311 K N 3.726 124.098 120.400 -0.047 0.000 2.363 311 K HA 0.573 4.892 4.320 -0.002 0.000 0.289 311 K C -0.667 175.832 176.600 -0.167 0.000 1.063 311 K CA 0.025 56.267 56.287 -0.075 0.000 0.967 311 K CB 0.880 33.354 32.500 -0.044 0.000 0.987 311 K HN 0.529 nan 8.250 nan 0.000 0.473 312 V N 5.420 125.216 119.914 -0.196 0.000 2.709 312 V HA 0.443 4.562 4.120 -0.002 0.000 0.308 312 V C -2.231 173.747 176.094 -0.192 0.000 1.062 312 V CA -1.878 60.221 62.300 -0.334 0.000 0.901 312 V CB 2.070 33.675 31.823 -0.363 0.000 1.003 312 V HN 0.904 nan 8.190 nan 0.000 0.425 313 P HA 0.082 nan 4.420 nan 0.000 0.266 313 P C 0.552 177.814 177.300 -0.064 0.000 1.186 313 P CA 0.138 63.191 63.100 -0.078 0.000 0.767 313 P CB 0.636 32.312 31.700 -0.040 0.000 0.820 314 A N 2.342 125.137 122.820 -0.041 0.000 2.067 314 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 314 A C 1.383 178.954 177.584 -0.023 0.000 1.158 314 A CA 1.633 53.651 52.037 -0.033 0.000 0.661 314 A CB -0.769 18.216 19.000 -0.025 0.000 0.801 314 A HN 0.665 nan 8.150 nan 0.000 0.452 315 D N -0.565 119.826 120.400 -0.015 0.000 2.340 315 D HA -0.003 4.636 4.640 -0.002 0.000 0.217 315 D C 0.741 177.045 176.300 0.006 0.000 1.081 315 D CA 0.631 54.629 54.000 -0.003 0.000 0.842 315 D CB -1.111 39.690 40.800 0.001 0.000 0.934 315 D HN 0.269 nan 8.370 nan 0.000 0.511 316 T N -1.306 113.248 114.554 -0.001 0.000 2.901 316 T HA 0.211 4.560 4.350 -0.002 0.000 0.301 316 T C 0.807 175.518 174.700 0.018 0.000 1.012 316 T CA -0.328 61.783 62.100 0.018 0.000 1.135 316 T CB 1.700 70.578 68.868 0.017 0.000 0.936 316 T HN -0.054 nan 8.240 nan 0.000 0.539 317 K N 2.225 122.646 120.400 0.035 0.000 2.242 317 K HA 0.317 4.636 4.320 -0.002 0.000 0.200 317 K C -0.083 176.532 176.600 0.025 0.000 1.050 317 K CA 0.228 56.534 56.287 0.032 0.000 0.981 317 K CB 0.608 33.138 32.500 0.049 0.000 0.795 317 K HN 0.492 nan 8.250 nan 0.000 0.477 318 V N 1.942 121.870 119.914 0.024 0.000 2.808 318 V HA 0.298 4.417 4.120 -0.002 0.000 0.308 318 V C -1.008 175.080 176.094 -0.009 0.000 1.099 318 V CA -0.942 61.358 62.300 0.000 0.000 0.920 318 V CB 2.140 33.949 31.823 -0.023 0.000 1.014 318 V HN 0.063 nan 8.190 nan 0.000 0.425 319 L N 4.873 126.099 121.223 0.005 0.000 2.289 319 L HA 0.620 4.959 4.340 -0.002 0.000 0.285 319 L C -0.755 176.076 176.870 -0.065 0.000 1.049 319 L CA -0.385 54.472 54.840 0.028 0.000 0.804 319 L CB 1.400 43.528 42.059 0.114 0.000 1.195 319 L HN 0.467 nan 8.230 nan 0.000 0.428 320 I N 2.061 122.499 120.570 -0.220 0.000 2.382 320 I HA 0.393 4.562 4.170 -0.002 0.000 0.286 320 I C 0.510 176.294 176.117 -0.554 0.000 1.002 320 I CA -0.086 60.956 61.300 -0.430 0.000 1.135 320 I CB 1.838 39.409 38.000 -0.715 0.000 1.288 320 I HN 0.625 nan 8.210 nan 0.000 0.448 321 G N 5.218 113.406 108.800 -1.019 0.000 2.335 321 G HA2 0.444 4.403 3.960 -0.002 0.000 0.314 321 G HA3 0.444 4.403 3.960 -0.002 0.000 0.314 321 G C -0.587 173.676 174.900 -1.063 0.000 1.129 321 G CA -0.401 43.705 45.100 -1.657 0.000 0.912 321 G HN 0.566 nan 8.290 nan 0.000 0.443 322 E N 1.270 121.092 120.200 -0.630 0.000 2.259 322 E HA 0.370 4.719 4.350 -0.002 0.000 0.281 322 E C 0.799 177.183 176.600 -0.361 0.000 1.027 322 E CA -0.382 55.768 56.400 -0.417 0.000 0.838 322 E CB 1.605 31.202 29.700 -0.173 0.000 1.066 322 E HN 0.503 nan 8.360 nan 0.000 0.401 323 G N 2.846 111.397 108.800 -0.415 0.000 2.442 323 G HA2 0.234 4.193 3.960 -0.002 0.000 0.249 323 G HA3 0.234 4.193 3.960 -0.002 0.000 0.249 323 G C -0.182 174.742 174.900 0.040 0.000 1.263 323 G CA -0.557 44.500 45.100 -0.072 0.000 0.846 323 G HN 0.386 nan 8.290 nan 0.000 0.555 324 L N 2.616 123.890 121.223 0.085 0.000 2.313 324 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 324 L C 1.536 178.465 176.870 0.099 0.000 1.092 324 L CA 0.812 55.692 54.840 0.066 0.000 0.831 324 L CB 0.511 42.605 42.059 0.058 0.000 1.159 324 L HN 1.045 nan 8.230 nan 0.000 0.442 325 G N 4.222 113.061 108.800 0.065 0.000 2.629 325 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.313 325 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.313 325 G C 0.052 175.031 174.900 0.132 0.000 1.217 325 G CA 0.194 45.335 45.100 0.068 0.000 0.994 325 G HN 0.573 nan 8.290 nan 0.000 0.549 326 K N -0.893 119.579 120.400 0.119 0.000 2.306 326 K HA 0.638 4.957 4.320 -0.002 0.000 0.236 326 K C -0.084 176.536 176.600 0.034 0.000 1.013 326 K CA -0.916 55.432 56.287 0.102 0.000 0.857 326 K CB 2.460 34.984 32.500 0.041 0.000 1.214 326 K HN 0.367 nan 8.250 nan 0.000 0.449 327 V N 2.545 122.357 119.914 -0.170 0.000 2.509 327 V HA -0.018 4.101 4.120 -0.002 0.000 0.297 327 V C -0.070 175.933 176.094 -0.151 0.000 1.014 327 V CA 0.520 62.563 62.300 -0.429 0.000 1.127 327 V CB -0.093 31.387 31.823 -0.572 0.000 0.925 327 V HN 0.858 nan 8.190 nan 0.000 0.480 328 S N 3.987 119.648 115.700 -0.065 0.000 2.549 328 S HA 0.460 4.929 4.470 -0.002 0.000 0.280 328 S C 0.212 174.872 174.600 0.101 0.000 1.109 328 S CA -0.742 57.486 58.200 0.045 0.000 0.905 328 S CB 1.135 64.389 63.200 0.090 0.000 1.081 328 S HN 0.515 nan 8.310 nan 0.000 0.477 329 Y N 1.976 122.293 120.300 0.028 0.000 2.173 329 Y HA -0.280 4.269 4.550 -0.002 0.000 0.282 329 Y C 2.353 178.414 175.900 0.268 0.000 1.192 329 Y CA 2.996 61.152 58.100 0.093 0.000 1.176 329 Y CB -0.702 37.790 38.460 0.054 0.000 0.969 329 Y HN 0.945 nan 8.280 nan 0.000 0.519 330 D N -1.029 119.520 120.400 0.248 0.000 2.349 330 D HA 0.009 4.648 4.640 -0.002 0.000 0.224 330 D C 0.208 176.569 176.300 0.101 0.000 1.029 330 D CA 0.655 54.753 54.000 0.163 0.000 0.879 330 D CB -0.267 40.623 40.800 0.151 0.000 0.906 330 D HN 0.275 nan 8.370 nan 0.000 0.528 331 D N -0.618 119.876 120.400 0.157 0.000 2.373 331 D HA 0.524 5.163 4.640 -0.002 0.000 0.227 331 D C 1.462 177.872 176.300 0.183 0.000 1.091 331 D CA -0.049 54.070 54.000 0.197 0.000 0.840 331 D CB 1.375 42.369 40.800 0.324 0.000 1.060 331 D HN 0.077 nan 8.370 nan 0.000 0.502 332 A N 3.794 126.614 122.820 0.000 0.000 1.986 332 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 332 A C 1.703 179.253 177.584 -0.057 0.000 1.171 332 A CA 1.073 52.989 52.037 -0.201 0.000 0.640 332 A CB -0.638 18.189 19.000 -0.288 0.000 0.811 332 A HN 0.631 nan 8.150 nan 0.000 0.451 333 F N -0.451 119.577 119.950 0.130 0.000 2.604 333 F HA 0.096 4.622 4.527 -0.001 0.000 0.298 333 F C 2.246 178.242 175.800 0.328 0.000 1.131 333 F CA 0.782 58.880 58.000 0.164 0.000 1.457 333 F CB 0.065 39.102 39.000 0.061 0.000 1.095 333 F HN 0.250 nan 8.300 nan 0.000 0.574 334 A N -1.736 121.396 122.820 0.520 0.000 2.379 334 A HA 0.148 4.467 4.320 -0.002 0.000 0.236 334 A C 0.404 178.049 177.584 0.101 0.000 1.272 334 A CA -0.022 52.199 52.037 0.307 0.000 0.886 334 A CB -0.639 18.418 19.000 0.095 0.000 0.962 334 A HN 0.275 nan 8.150 nan 0.000 0.504 335 H N -0.792 118.281 119.070 0.005 0.000 2.710 335 H HA 0.305 4.860 4.556 -0.002 0.000 0.361 335 H C -0.577 174.731 175.328 -0.033 0.000 1.175 335 H CA -0.795 55.214 56.048 -0.065 0.000 1.206 335 H CB 1.345 31.027 29.762 -0.133 0.000 1.750 335 H HN 0.374 nan 8.280 nan 0.000 0.553 336 E N 1.140 121.380 120.200 0.067 0.000 2.417 336 E HA -0.008 4.341 4.350 -0.002 0.000 0.261 336 E C -0.201 176.409 176.600 0.017 0.000 1.000 336 E CA 0.328 56.746 56.400 0.031 0.000 0.919 336 E CB 0.541 30.246 29.700 0.008 0.000 0.955 336 E HN 0.526 nan 8.360 nan 0.000 0.455 337 K N 3.685 124.081 120.400 -0.007 0.000 2.464 337 K HA 0.251 4.570 4.320 -0.002 0.000 0.206 337 K C 0.065 176.639 176.600 -0.044 0.000 1.186 337 K CA -0.040 56.218 56.287 -0.047 0.000 0.990 337 K CB 0.246 32.696 32.500 -0.083 0.000 1.003 337 K HN 0.569 nan 8.250 nan 0.000 0.562 338 L N 2.524 123.732 121.223 -0.026 0.000 3.678 338 L HA -0.287 4.052 4.340 -0.002 0.000 0.425 338 L C -0.584 176.269 176.870 -0.028 0.000 1.240 338 L CA 0.426 55.250 54.840 -0.025 0.000 0.876 338 L CB -1.953 40.087 42.059 -0.033 0.000 1.766 338 L HN 0.368 nan 8.230 nan 0.000 0.917 339 S N -3.365 112.322 115.700 -0.022 0.000 2.656 339 S HA 0.733 5.202 4.470 -0.002 0.000 0.273 339 S C -2.987 171.610 174.600 -0.006 0.000 1.168 339 S CA -1.390 56.797 58.200 -0.022 0.000 0.817 339 S CB 2.333 65.510 63.200 -0.039 0.000 1.146 339 S HN -0.131 nan 8.310 nan 0.000 0.475 340 P HA 0.303 nan 4.420 nan 0.000 0.238 340 P C -0.730 176.577 177.300 0.013 0.000 1.794 340 P CA 0.154 63.259 63.100 0.009 0.000 1.088 340 P CB -0.400 31.305 31.700 0.008 0.000 1.923 341 T N 0.093 114.660 114.554 0.023 0.000 2.956 341 T HA 0.713 5.062 4.350 -0.002 0.000 0.312 341 T C -1.018 173.733 174.700 0.084 0.000 1.151 341 T CA -0.795 61.345 62.100 0.066 0.000 1.024 341 T CB 1.109 70.005 68.868 0.047 0.000 1.140 341 T HN -0.047 nan 8.240 nan 0.000 0.473 342 L N 1.609 122.897 121.223 0.108 0.000 2.455 342 L HA 0.744 5.083 4.340 -0.002 0.000 0.264 342 L C 0.833 177.764 176.870 0.101 0.000 0.968 342 L CA -1.040 53.849 54.840 0.081 0.000 0.827 342 L CB 2.360 44.381 42.059 -0.064 0.000 1.317 342 L HN 1.050 nan 8.230 nan 0.000 0.407 346 R N 2.091 122.770 120.500 0.299 0.000 2.442 346 R HA 0.776 5.115 4.340 -0.002 0.000 0.291 346 R C -0.686 175.680 176.300 0.109 0.000 1.069 346 R CA -0.082 56.054 56.100 0.060 0.000 1.022 346 R CB 0.816 30.920 30.300 -0.328 0.000 0.976 346 R HN 0.789 nan 8.270 nan 0.000 0.443 347 A N 3.411 126.299 122.820 0.114 0.000 2.350 347 A HA 0.260 4.579 4.320 -0.002 0.000 0.324 347 A C -0.096 177.519 177.584 0.051 0.000 1.118 347 A CA -0.854 51.233 52.037 0.084 0.000 0.783 347 A CB 1.303 20.367 19.000 0.106 0.000 1.236 347 A HN 0.853 nan 8.150 nan 0.000 0.457 348 D N 0.792 121.211 120.400 0.033 0.000 2.117 348 D HA -0.067 4.573 4.640 -0.002 0.000 0.197 348 D C 0.562 176.886 176.300 0.040 0.000 0.987 348 D CA 2.099 56.112 54.000 0.023 0.000 0.829 348 D CB 0.086 40.895 40.800 0.015 0.000 0.961 348 D HN 0.816 nan 8.370 nan 0.000 0.460 349 N N -2.256 116.477 118.700 0.055 0.000 3.179 349 N HA -0.015 4.724 4.740 -0.002 0.000 0.250 349 N C 0.329 175.911 175.510 0.120 0.000 1.507 349 N CA -0.681 52.421 53.050 0.086 0.000 0.883 349 N CB 0.682 39.209 38.487 0.067 0.000 1.435 349 N HN -0.118 nan 8.380 nan 0.000 0.532 350 F N 0.977 120.934 119.950 0.011 0.000 2.126 350 F HA -0.050 4.476 4.527 -0.002 0.000 0.299 350 F C 2.036 177.866 175.800 0.049 0.000 1.096 350 F CA 1.738 59.751 58.000 0.022 0.000 1.255 350 F CB -0.109 38.884 39.000 -0.012 0.000 0.997 350 F HN 0.593 nan 8.300 nan 0.000 0.479 351 E N -0.486 119.572 120.200 -0.236 0.000 2.204 351 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 351 E C 1.567 178.088 176.600 -0.132 0.000 0.989 351 E CA 1.240 57.466 56.400 -0.290 0.000 0.824 351 E CB -0.262 29.349 29.700 -0.148 0.000 0.756 351 E HN 0.537 nan 8.360 nan 0.000 0.477 352 D N 0.148 120.505 120.400 -0.071 0.000 2.234 352 D HA -0.033 4.606 4.640 -0.002 0.000 0.205 352 D C 1.829 178.117 176.300 -0.021 0.000 0.962 352 D CA 0.988 54.974 54.000 -0.024 0.000 0.855 352 D CB 0.142 40.944 40.800 0.003 0.000 0.951 352 D HN 0.112 nan 8.370 nan 0.000 0.500 353 A N -0.155 122.645 122.820 -0.034 0.000 1.930 353 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 353 A C 2.376 179.960 177.584 -0.000 0.000 1.175 353 A CA 1.280 53.327 52.037 0.017 0.000 0.627 353 A CB -0.695 18.349 19.000 0.073 0.000 0.815 353 A HN 0.194 nan 8.150 nan 0.000 0.443 354 V N 0.064 119.916 119.914 -0.103 0.000 2.295 354 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 354 V C 3.060 179.144 176.094 -0.016 0.000 1.049 354 V CA 1.919 64.207 62.300 -0.021 0.000 1.024 354 V CB -1.380 30.413 31.823 -0.049 0.000 0.648 354 V HN 0.601 nan 8.190 nan 0.000 0.447 355 A N -0.506 122.298 122.820 -0.026 0.000 1.908 355 A HA -0.323 3.996 4.320 -0.002 0.000 0.218 355 A C 2.192 179.756 177.584 -0.033 0.000 1.181 355 A CA 2.196 54.218 52.037 -0.026 0.000 0.627 355 A CB -0.541 18.450 19.000 -0.014 0.000 0.818 355 A HN 0.655 nan 8.150 nan 0.000 0.445 356 Q N -0.852 118.930 119.800 -0.029 0.000 2.167 356 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 356 Q C 2.360 178.324 176.000 -0.061 0.000 0.970 356 Q CA 1.139 56.907 55.803 -0.059 0.000 0.855 356 Q CB -0.350 28.352 28.738 -0.059 0.000 0.911 356 Q HN 0.700 nan 8.270 nan 0.000 0.438 357 A N 0.426 123.243 122.820 -0.004 0.000 1.930 357 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 357 A C 2.313 179.879 177.584 -0.029 0.000 1.175 357 A CA 1.011 53.062 52.037 0.022 0.000 0.627 357 A CB -0.519 18.558 19.000 0.129 0.000 0.815 357 A HN 0.197 nan 8.150 nan 0.000 0.443 358 V N 0.384 120.267 119.914 -0.052 0.000 2.407 358 V HA -0.151 3.968 4.120 -0.002 0.000 0.248 358 V C 1.739 177.795 176.094 -0.063 0.000 1.055 358 V CA 1.815 64.070 62.300 -0.075 0.000 1.049 358 V CB -1.230 30.543 31.823 -0.082 0.000 0.662 358 V HN 0.534 nan 8.190 nan 0.000 0.455 362 E N 0.561 120.740 120.200 -0.035 0.000 2.150 362 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 362 E C 1.764 178.373 176.600 0.014 0.000 0.985 362 E CA 1.733 58.122 56.400 -0.019 0.000 0.814 362 E CB -0.297 29.390 29.700 -0.023 0.000 0.752 362 E HN 0.641 nan 8.360 nan 0.000 0.466 363 I N 0.615 121.186 120.570 0.001 0.000 2.315 363 I HA -0.081 4.088 4.170 -0.002 0.000 0.248 363 I C 2.709 178.798 176.117 -0.046 0.000 1.117 363 I CA 1.248 62.545 61.300 -0.006 0.000 1.404 363 I CB -0.325 37.510 38.000 -0.276 0.000 1.071 363 I HN 0.397 nan 8.210 nan 0.000 0.419 364 G N -0.173 108.593 108.800 -0.056 0.000 2.920 364 G HA2 0.308 4.267 3.960 -0.002 0.000 0.208 364 G HA3 0.308 4.267 3.960 -0.002 0.000 0.208 364 G C 1.098 175.997 174.900 -0.002 0.000 1.159 364 G CA 0.622 45.701 45.100 -0.034 0.000 0.784 364 G HN 0.577 nan 8.290 nan 0.000 0.535 365 G N -0.689 108.115 108.800 0.007 0.000 3.298 365 G HA2 0.181 4.140 3.960 -0.002 0.000 0.260 365 G HA3 0.181 4.140 3.960 -0.002 0.000 0.260 365 G C 0.404 175.297 174.900 -0.012 0.000 1.681 365 G CA 0.343 45.445 45.100 0.003 0.000 1.094 365 G HN 1.321 nan 8.290 nan 0.000 0.575 366 I N 1.217 121.782 120.570 -0.009 0.000 2.648 366 I HA 0.915 5.084 4.170 -0.002 0.000 0.304 366 I C 0.900 177.024 176.117 0.011 0.000 1.009 366 I CA -0.089 61.202 61.300 -0.015 0.000 1.114 366 I CB 1.624 39.606 38.000 -0.030 0.000 1.293 366 I HN 1.958 nan 8.210 nan 0.000 0.449 367 G N 0.572 109.375 108.800 0.004 0.000 2.319 367 G HA2 0.468 4.427 3.960 -0.002 0.000 0.308 367 G HA3 0.468 4.427 3.960 -0.002 0.000 0.308 367 G C 0.060 174.994 174.900 0.056 0.000 1.117 367 G CA 0.395 45.507 45.100 0.021 0.000 0.903 367 G HN 1.230 nan 8.290 nan 0.000 0.436 368 H N 1.484 120.543 119.070 -0.017 0.000 2.367 368 H HA 0.315 4.870 4.556 -0.002 0.000 0.304 368 H C 0.350 175.677 175.328 -0.002 0.000 1.023 368 H CA 0.883 56.927 56.048 -0.006 0.000 1.342 368 H CB 1.327 31.090 29.762 0.002 0.000 1.486 368 H HN 0.466 nan 8.280 nan 0.000 0.596 369 T N 0.553 115.273 114.554 0.277 0.000 2.933 369 T HA 0.460 4.809 4.350 -0.002 0.000 0.305 369 T C -1.408 173.374 174.700 0.135 0.000 1.092 369 T CA -0.514 61.710 62.100 0.207 0.000 1.008 369 T CB 1.909 70.964 68.868 0.312 0.000 1.102 369 T HN 0.489 nan 8.240 nan 0.000 0.469 370 S N 0.731 116.508 115.700 0.129 0.000 2.651 370 S HA 0.985 5.454 4.470 -0.002 0.000 0.279 370 S C -0.491 174.283 174.600 0.291 0.000 1.148 370 S CA -0.974 57.340 58.200 0.190 0.000 0.837 370 S CB 2.167 65.444 63.200 0.128 0.000 1.138 370 S HN 1.148 nan 8.310 nan 0.000 0.478 371 G N -0.476 108.540 108.800 0.361 0.000 2.690 371 G HA2 0.659 4.618 3.960 -0.002 0.000 0.293 371 G HA3 0.659 4.618 3.960 -0.002 0.000 0.293 371 G C -2.130 172.764 174.900 -0.010 0.000 1.399 371 G CA -0.743 44.470 45.100 0.189 0.000 0.890 371 G HN 1.065 nan 8.290 nan 0.000 0.485 372 L N 0.077 121.087 121.223 -0.356 0.000 2.431 372 L HA 0.785 5.124 4.340 -0.002 0.000 0.266 372 L C -1.926 174.695 176.870 -0.415 0.000 0.978 372 L CA -1.110 53.428 54.840 -0.504 0.000 0.822 372 L CB 1.753 43.143 42.059 -1.115 0.000 1.310 372 L HN 0.553 nan 8.230 nan 0.000 0.409 373 Y N 3.283 123.501 120.300 -0.136 0.000 2.335 373 Y HA 0.765 5.314 4.550 -0.002 0.000 0.338 373 Y C 0.429 176.267 175.900 -0.103 0.000 0.977 373 Y CA -0.361 57.681 58.100 -0.097 0.000 1.114 373 Y CB 2.265 40.686 38.460 -0.066 0.000 1.182 373 Y HN 0.731 nan 8.280 nan 0.000 0.463 374 T N 1.966 116.513 114.554 -0.010 0.000 2.769 374 T HA 0.180 4.529 4.350 -0.002 0.000 0.306 374 T C -1.461 173.203 174.700 -0.061 0.000 1.400 374 T CA -1.042 61.017 62.100 -0.070 0.000 1.007 374 T CB 1.099 69.864 68.868 -0.172 0.000 1.392 374 T HN 0.712 nan 8.240 nan 0.000 0.500 375 N N 1.760 120.417 118.700 -0.072 0.000 2.434 375 N HA 0.105 4.844 4.740 -0.002 0.000 0.273 375 N C 1.541 177.010 175.510 -0.069 0.000 1.210 375 N CA -0.152 52.864 53.050 -0.057 0.000 0.992 375 N CB 0.407 38.861 38.487 -0.055 0.000 1.355 375 N HN 0.566 nan 8.380 nan 0.000 0.495 376 Q N 1.052 120.816 119.800 -0.060 0.000 2.369 376 Q HA -0.140 4.199 4.340 -0.002 0.000 0.206 376 Q C 0.680 176.653 176.000 -0.046 0.000 0.963 376 Q CA 0.994 56.759 55.803 -0.062 0.000 0.894 376 Q CB 0.169 28.871 28.738 -0.060 0.000 0.965 376 Q HN 0.538 nan 8.270 nan 0.000 0.475 377 D N 0.581 120.957 120.400 -0.039 0.000 2.162 377 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 377 D C 1.649 177.928 176.300 -0.034 0.000 0.967 377 D CA 0.718 54.700 54.000 -0.030 0.000 0.840 377 D CB 0.320 41.106 40.800 -0.023 0.000 0.972 377 D HN 0.161 nan 8.370 nan 0.000 0.482 378 V N 0.562 120.449 119.914 -0.043 0.000 3.052 378 V HA 0.056 4.175 4.120 -0.002 0.000 0.254 378 V C 0.733 176.789 176.094 -0.062 0.000 1.100 378 V CA 0.799 63.071 62.300 -0.047 0.000 1.112 378 V CB -0.279 31.515 31.823 -0.048 0.000 0.738 378 V HN 0.187 nan 8.190 nan 0.000 0.469 379 N N 0.249 118.901 118.700 -0.079 0.000 2.458 379 N HA 0.366 5.105 4.740 -0.002 0.000 0.274 379 N C 1.387 176.849 175.510 -0.080 0.000 1.242 379 N CA 0.616 53.599 53.050 -0.112 0.000 0.904 379 N CB 1.040 39.415 38.487 -0.186 0.000 1.206 379 N HN 0.336 nan 8.380 nan 0.000 0.510 380 A N 1.339 124.134 122.820 -0.042 0.000 1.903 380 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 380 A C 1.951 179.544 177.584 0.015 0.000 1.191 380 A CA 2.145 54.176 52.037 -0.009 0.000 0.638 380 A CB -0.336 18.663 19.000 -0.002 0.000 0.823 380 A HN 0.453 nan 8.150 nan 0.000 0.451 381 D N -0.312 120.092 120.400 0.007 0.000 2.104 381 D HA -0.232 4.407 4.640 -0.002 0.000 0.194 381 D C 1.908 178.263 176.300 0.092 0.000 0.994 381 D CA 1.664 55.691 54.000 0.045 0.000 0.830 381 D CB -0.714 40.097 40.800 0.019 0.000 0.959 381 D HN 0.550 nan 8.370 nan 0.000 0.452 382 R N 0.078 120.565 120.500 -0.020 0.000 2.081 382 R HA 0.017 4.356 4.340 -0.002 0.000 0.235 382 R C 2.775 179.203 176.300 0.213 0.000 1.131 382 R CA 1.116 57.191 56.100 -0.041 0.000 0.960 382 R CB -0.381 29.523 30.300 -0.659 0.000 0.856 382 R HN 0.313 nan 8.270 nan 0.000 0.436 383 I N 0.531 121.163 120.570 0.104 0.000 2.226 383 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 383 I C 3.193 179.458 176.117 0.245 0.000 1.100 383 I CA 1.828 63.229 61.300 0.169 0.000 1.374 383 I CB -0.513 37.529 38.000 0.070 0.000 1.057 383 I HN 0.238 nan 8.210 nan 0.000 0.413 384 R N 0.153 120.767 120.500 0.190 0.000 2.092 384 R HA -0.223 4.116 4.340 -0.002 0.000 0.231 384 R C 2.069 178.494 176.300 0.208 0.000 1.119 384 R CA 1.675 57.873 56.100 0.163 0.000 0.970 384 R CB -1.995 28.376 30.300 0.118 0.000 0.864 384 R HN 0.528 nan 8.270 nan 0.000 0.440 385 Y N -0.249 120.158 120.300 0.179 0.000 2.145 385 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 385 Y C 2.123 178.161 175.900 0.230 0.000 1.145 385 Y CA 2.132 60.355 58.100 0.205 0.000 1.148 385 Y CB -0.465 38.175 38.460 0.301 0.000 0.981 385 Y HN 0.286 nan 8.280 nan 0.000 0.507 386 F N 0.495 120.641 119.950 0.328 0.000 2.095 386 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 386 F C 2.455 178.276 175.800 0.035 0.000 1.104 386 F CA 1.981 60.095 58.000 0.190 0.000 1.232 386 F CB -1.004 38.165 39.000 0.281 0.000 0.987 386 F HN 0.076 nan 8.300 nan 0.000 0.475 387 G N -0.643 108.232 108.800 0.125 0.000 2.450 387 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 387 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 387 G C 1.288 176.123 174.900 -0.109 0.000 1.130 387 G CA 1.229 46.320 45.100 -0.015 0.000 0.760 387 G HN 0.358 nan 8.290 nan 0.000 0.557 388 D N -0.322 120.003 120.400 -0.124 0.000 2.305 388 D HA 0.127 4.767 4.640 -0.002 0.000 0.206 388 D C 1.333 177.500 176.300 -0.221 0.000 0.974 388 D CA 0.542 54.453 54.000 -0.149 0.000 0.871 388 D CB 0.359 41.084 40.800 -0.125 0.000 0.947 388 D HN 0.186 nan 8.370 nan 0.000 0.516 392 T N -2.785 111.712 114.554 -0.095 0.000 2.916 392 T HA 0.648 4.997 4.350 -0.002 0.000 0.298 392 T C 0.982 175.641 174.700 -0.069 0.000 1.031 392 T CA -0.454 61.610 62.100 -0.061 0.000 0.993 392 T CB 1.986 70.831 68.868 -0.039 0.000 1.045 392 T HN 0.083 nan 8.240 nan 0.000 0.454 393 A N 2.462 125.232 122.820 -0.084 0.000 1.972 393 A HA 0.098 4.417 4.320 -0.002 0.000 0.219 393 A C 1.133 178.666 177.584 -0.085 0.000 1.169 393 A CA 0.781 52.760 52.037 -0.096 0.000 0.635 393 A CB -0.297 18.623 19.000 -0.134 0.000 0.810 393 A HN 0.797 nan 8.150 nan 0.000 0.446 394 R N -1.146 119.304 120.500 -0.084 0.000 2.494 394 R HA 0.705 5.044 4.340 -0.002 0.000 0.305 394 R C -1.566 174.744 176.300 0.017 0.000 0.959 394 R CA -0.331 55.748 56.100 -0.035 0.000 0.864 394 R CB 1.694 31.971 30.300 -0.038 0.000 1.159 394 R HN 0.228 nan 8.270 nan 0.000 0.446 395 I N 4.194 124.788 120.570 0.040 0.000 2.468 395 I HA 0.301 4.470 4.170 -0.002 0.000 0.285 395 I C -0.876 175.307 176.117 0.109 0.000 1.039 395 I CA -0.470 60.895 61.300 0.107 0.000 1.074 395 I CB 1.714 39.775 38.000 0.101 0.000 1.228 395 I HN 0.329 nan 8.210 nan 0.000 0.436 396 L N 7.118 128.411 121.223 0.118 0.000 2.313 396 L HA 0.558 4.897 4.340 -0.002 0.000 0.283 396 L C -0.877 175.947 176.870 -0.076 0.000 1.013 396 L CA -0.684 54.164 54.840 0.015 0.000 0.816 396 L CB 1.675 43.732 42.059 -0.003 0.000 1.236 396 L HN 0.421 nan 8.230 nan 0.000 0.419 397 I N 4.414 124.909 120.570 -0.124 0.000 2.359 397 I HA 0.342 4.511 4.170 -0.002 0.000 0.284 397 I C 0.195 176.125 176.117 -0.310 0.000 1.018 397 I CA 0.037 61.202 61.300 -0.225 0.000 1.173 397 I CB 0.781 38.709 38.000 -0.120 0.000 1.326 397 I HN 0.557 nan 8.210 nan 0.000 0.462 398 N N 4.640 122.961 118.700 -0.630 0.000 2.829 398 N HA -0.180 4.559 4.740 -0.002 0.000 0.250 398 N C -0.596 174.709 175.510 -0.342 0.000 1.090 398 N CA 0.832 53.508 53.050 -0.623 0.000 0.781 398 N CB -0.993 37.380 38.487 -0.190 0.000 1.124 398 N HN 0.478 nan 8.380 nan 0.000 0.559 399 I N 1.131 121.487 120.570 -0.357 0.000 2.499 399 I HA 0.320 4.489 4.170 -0.002 0.000 0.288 399 I C -2.073 174.035 176.117 -0.016 0.000 1.048 399 I CA -1.720 59.522 61.300 -0.097 0.000 1.062 399 I CB 2.635 40.591 38.000 -0.075 0.000 1.238 399 I HN -0.230 nan 8.210 nan 0.000 0.426 400 P HA 0.049 nan 4.420 nan 0.000 0.271 400 P C 0.682 178.009 177.300 0.045 0.000 1.233 400 P CA -0.125 63.036 63.100 0.102 0.000 0.789 400 P CB 0.454 32.200 31.700 0.076 0.000 0.951 401 T N -3.959 110.624 114.554 0.048 0.000 3.113 401 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 401 T C 0.991 175.684 174.700 -0.012 0.000 1.143 401 T CA 1.267 63.385 62.100 0.030 0.000 1.090 401 T CB -1.128 67.764 68.868 0.039 0.000 0.922 401 T HN 0.582 nan 8.240 nan 0.000 0.521 402 T N -2.525 112.007 114.554 -0.037 0.000 3.442 402 T HA 0.441 4.790 4.350 -0.002 0.000 0.295 402 T C 0.450 175.090 174.700 -0.099 0.000 1.007 402 T CA 0.004 62.045 62.100 -0.099 0.000 0.962 402 T CB -1.259 67.522 68.868 -0.147 0.000 1.187 402 T HN 0.776 nan 8.240 nan 0.000 0.490 433 N N 0.415 119.206 118.700 0.152 0.000 2.475 433 N HA 0.250 4.989 4.740 -0.002 0.000 0.267 433 N C -0.492 175.202 175.510 0.306 0.000 1.169 433 N CA -0.321 52.849 53.050 0.200 0.000 0.947 433 N CB 0.993 39.606 38.487 0.211 0.000 1.061 433 N HN 0.246 nan 8.380 nan 0.000 0.466 434 V N 1.558 121.642 119.914 0.284 0.000 2.655 434 V HA 0.411 4.530 4.120 -0.002 0.000 0.300 434 V C 1.129 177.553 176.094 0.549 0.000 1.044 434 V CA 0.270 62.769 62.300 0.332 0.000 1.095 434 V CB 0.591 32.571 31.823 0.262 0.000 0.952 434 V HN 0.878 nan 8.190 nan 0.000 0.485 435 G N 4.042 113.155 108.800 0.522 0.000 2.645 435 G HA2 0.528 4.487 3.960 -0.002 0.000 0.292 435 G HA3 0.528 4.487 3.960 -0.002 0.000 0.292 435 G C -2.649 172.172 174.900 -0.133 0.000 1.415 435 G CA -0.701 44.460 45.100 0.102 0.000 0.785 435 G HN 0.420 nan 8.290 nan 0.000 0.483 436 P HA -0.108 nan 4.420 nan 0.000 0.216 436 P C 2.279 179.419 177.300 -0.267 0.000 1.154 436 P CA 3.030 65.905 63.100 -0.376 0.000 0.865 436 P CB 0.133 31.520 31.700 -0.521 0.000 0.789 437 K N -0.332 119.881 120.400 -0.312 0.000 2.211 437 K HA -0.232 4.087 4.320 -0.002 0.000 0.204 437 K C 1.919 178.345 176.600 -0.290 0.000 1.047 437 K CA 1.718 57.823 56.287 -0.304 0.000 0.935 437 K CB -2.080 30.214 32.500 -0.343 0.000 0.728 437 K HN 0.434 nan 8.250 nan 0.000 0.452 438 H N -0.535 118.497 119.070 -0.065 0.000 2.547 438 H HA 0.180 4.735 4.556 -0.002 0.000 0.272 438 H C 1.213 176.507 175.328 -0.056 0.000 0.989 438 H CA 0.954 56.979 56.048 -0.039 0.000 1.214 438 H CB 0.264 30.021 29.762 -0.009 0.000 1.389 438 H HN 0.356 nan 8.280 nan 0.000 0.577 439 L N 0.687 121.906 121.223 -0.007 0.000 2.910 439 L HA 0.219 4.558 4.340 -0.002 0.000 0.252 439 L C -0.363 176.464 176.870 -0.072 0.000 1.195 439 L CA 0.027 54.843 54.840 -0.041 0.000 1.003 439 L CB 0.712 42.728 42.059 -0.072 0.000 1.328 439 L HN -0.019 nan 8.230 nan 0.000 0.540 440 I N 0.310 120.835 120.570 -0.075 0.000 2.465 440 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 440 I C -0.307 175.776 176.117 -0.057 0.000 1.014 440 I CA -0.557 60.694 61.300 -0.081 0.000 1.093 440 I CB 1.678 39.615 38.000 -0.104 0.000 1.267 440 I HN 0.027 nan 8.210 nan 0.000 0.431 441 N N 5.404 124.075 118.700 -0.050 0.000 2.518 441 N HA 0.274 5.013 4.740 -0.002 0.000 0.283 441 N C -0.271 175.214 175.510 -0.042 0.000 1.119 441 N CA -0.225 52.802 53.050 -0.038 0.000 0.983 441 N CB 1.492 39.960 38.487 -0.032 0.000 1.139 441 N HN 0.348 nan 8.380 nan 0.000 0.465 442 K N 1.836 122.216 120.400 -0.034 0.000 2.265 442 K HA 0.283 4.603 4.320 -0.002 0.000 0.267 442 K C -0.458 176.126 176.600 -0.026 0.000 0.994 442 K CA -0.461 55.805 56.287 -0.034 0.000 0.860 442 K CB 1.496 33.975 32.500 -0.034 0.000 1.099 442 K HN 0.255 nan 8.250 nan 0.000 0.448 443 K N 1.724 122.108 120.400 -0.026 0.000 2.185 443 K HA 0.244 4.563 4.320 -0.002 0.000 0.269 443 K C -0.644 175.944 176.600 -0.019 0.000 0.987 443 K CA -0.415 55.860 56.287 -0.021 0.000 0.865 443 K CB 1.630 34.116 32.500 -0.022 0.000 1.090 443 K HN 0.401 nan 8.250 nan 0.000 0.450 444 T N 2.051 116.596 114.554 -0.016 0.000 2.767 444 T HA 0.262 4.611 4.350 -0.002 0.000 0.284 444 T C -0.311 174.382 174.700 -0.013 0.000 0.973 444 T CA -0.684 61.408 62.100 -0.014 0.000 0.996 444 T CB 1.062 69.923 68.868 -0.012 0.000 0.927 444 T HN 0.131 nan 8.240 nan 0.000 0.456 445 V N 2.835 122.742 119.914 -0.013 0.000 2.370 445 V HA 0.717 4.836 4.120 -0.002 0.000 0.283 445 V C 0.132 176.220 176.094 -0.010 0.000 1.023 445 V CA -0.885 61.409 62.300 -0.011 0.000 0.857 445 V CB 1.107 32.923 31.823 -0.012 0.000 0.985 445 V HN 1.067 nan 8.190 nan 0.000 0.443 446 A N 5.785 128.600 122.820 -0.008 0.000 2.291 446 A HA 0.755 5.074 4.320 -0.002 0.000 0.311 446 A C -0.210 177.371 177.584 -0.007 0.000 1.224 446 A CA -0.760 51.273 52.037 -0.007 0.000 0.821 446 A CB 0.790 19.786 19.000 -0.007 0.000 1.172 446 A HN 0.898 nan 8.150 nan 0.000 0.494 447 K N 0.715 121.111 120.400 -0.006 0.000 2.166 447 K HA 0.835 5.154 4.320 -0.002 0.000 0.245 447 K C 0.237 176.834 176.600 -0.005 0.000 0.967 447 K CA -0.588 55.696 56.287 -0.006 0.000 0.863 447 K CB 0.950 33.446 32.500 -0.006 0.000 1.107 447 K HN 0.667 nan 8.250 nan 0.000 0.436 448 R N 0.687 121.184 120.500 -0.004 0.000 2.623 448 R HA 0.447 4.786 4.340 -0.002 0.000 0.271 448 R C 0.052 176.349 176.300 -0.004 0.000 1.043 448 R CA 0.502 56.600 56.100 -0.004 0.000 1.083 448 R CB -0.507 29.790 30.300 -0.004 0.000 0.974 448 R HN 0.844 nan 8.270 nan 0.000 0.436 449 A N 0.000 122.818 122.820 -0.004 0.000 2.254 449 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 449 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 449 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 449 A HN 0.000 nan 8.150 nan 0.000 0.486