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 2bsl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.686 32.600 0.143 0.000 1.302 2 L N 1.558 122.858 121.223 0.129 0.000 2.667 2 L HA 0.247 4.586 4.340 -0.002 0.000 0.232 2 L C 0.102 177.020 176.870 0.080 0.000 1.138 2 L CA -0.274 54.639 54.840 0.121 0.000 0.921 2 L CB -1.173 40.986 42.059 0.166 0.000 1.180 2 L HN 0.402 nan 8.230 nan 0.000 0.487 3 N N 0.298 119.044 118.700 0.077 0.000 2.357 3 N HA 0.041 4.780 4.740 -0.002 0.000 0.257 3 N C -0.357 175.184 175.510 0.052 0.000 1.250 3 N CA 0.384 53.476 53.050 0.070 0.000 0.862 3 N CB 0.434 38.955 38.487 0.056 0.000 1.066 3 N HN -0.086 nan 8.380 nan 0.000 0.468 4 T N 1.352 115.958 114.554 0.087 0.000 2.909 4 T HA 0.419 4.768 4.350 -0.002 0.000 0.299 4 T C -0.837 173.968 174.700 0.175 0.000 1.073 4 T CA -0.666 61.487 62.100 0.088 0.000 0.999 4 T CB 1.611 70.516 68.868 0.063 0.000 1.098 4 T HN 0.536 nan 8.240 nan 0.000 0.477 5 T N 3.086 117.726 114.554 0.143 0.000 2.786 5 T HA 0.700 5.049 4.350 -0.002 0.000 0.283 5 T C -1.393 173.475 174.700 0.279 0.000 0.992 5 T CA -0.434 61.767 62.100 0.169 0.000 0.954 5 T CB 0.281 69.183 68.868 0.055 0.000 0.934 5 T HN 0.467 nan 8.240 nan 0.000 0.440 6 F N 2.211 122.285 119.950 0.207 0.000 2.615 6 F HA 0.525 5.051 4.527 -0.002 0.000 0.312 6 F C 0.010 175.946 175.800 0.226 0.000 1.119 6 F CA -0.611 57.508 58.000 0.198 0.000 0.979 6 F CB 1.182 40.288 39.000 0.176 0.000 1.266 6 F HN 0.792 nan 8.300 nan 0.000 0.444 7 A N 4.800 127.264 122.820 -0.594 0.000 2.364 7 A HA -0.286 4.033 4.320 -0.002 0.000 0.288 7 A C 0.990 178.509 177.584 -0.108 0.000 1.433 7 A CA 1.296 53.132 52.037 -0.335 0.000 0.757 7 A CB -2.027 16.797 19.000 -0.294 0.000 1.098 7 A HN 1.203 nan 8.150 nan 0.000 0.380 8 N N -3.242 115.407 118.700 -0.084 0.000 2.681 8 N HA -0.264 4.475 4.740 -0.002 0.000 0.250 8 N C 0.242 175.712 175.510 -0.066 0.000 1.133 8 N CA 1.628 54.642 53.050 -0.061 0.000 0.732 8 N CB -1.143 37.302 38.487 -0.070 0.000 1.107 8 N HN 1.881 nan 8.380 nan 0.000 0.559 9 A N -0.059 122.733 122.820 -0.046 0.000 2.387 9 A HA 0.715 5.034 4.320 -0.002 0.000 0.303 9 A C -0.190 177.247 177.584 -0.245 0.000 1.145 9 A CA -0.575 51.352 52.037 -0.184 0.000 0.801 9 A CB 1.626 20.456 19.000 -0.282 0.000 1.342 9 A HN 0.067 nan 8.150 nan 0.000 0.440 10 K N 0.585 120.715 120.400 -0.450 0.000 2.323 10 K HA 0.580 4.899 4.320 -0.002 0.000 0.259 10 K C -1.868 174.408 176.600 -0.539 0.000 0.947 10 K CA 0.055 56.162 56.287 -0.300 0.000 0.819 10 K CB 1.503 33.910 32.500 -0.155 0.000 1.109 10 K HN 0.526 nan 8.250 nan 0.000 0.429 11 F N -0.180 119.797 119.950 0.046 0.000 2.546 11 F HA 0.318 4.844 4.527 -0.001 0.000 0.320 11 F C 1.227 177.045 175.800 0.030 0.000 1.076 11 F CA -0.865 57.160 58.000 0.041 0.000 0.928 11 F CB 1.629 40.654 39.000 0.042 0.000 1.189 11 F HN 0.615 nan 8.300 nan 0.000 0.465 12 A N 1.982 124.923 122.820 0.202 0.000 2.019 12 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 12 A C 0.283 177.952 177.584 0.142 0.000 1.164 12 A CA 1.814 53.933 52.037 0.137 0.000 0.644 12 A CB -0.966 18.102 19.000 0.114 0.000 0.805 12 A HN 0.881 nan 8.150 nan 0.000 0.449 13 N N -3.910 114.884 118.700 0.157 0.000 2.859 13 N HA 0.329 5.068 4.740 -0.002 0.000 0.250 13 N C -2.850 172.660 175.510 0.001 0.000 1.341 13 N CA -1.115 52.006 53.050 0.118 0.000 0.881 13 N CB 0.909 39.529 38.487 0.222 0.000 1.516 13 N HN -0.197 nan 8.380 nan 0.000 0.503 14 P HA 0.122 nan 4.420 nan 0.000 0.236 14 P C -0.467 176.570 177.300 -0.437 0.000 1.177 14 P CA 0.419 63.286 63.100 -0.388 0.000 0.773 14 P CB 0.020 31.434 31.700 -0.477 0.000 0.878 15 F N 1.108 121.018 119.950 -0.066 0.000 2.518 15 F HA 0.244 4.769 4.527 -0.002 0.000 0.359 15 F C 1.343 177.064 175.800 -0.131 0.000 1.118 15 F CA 0.522 58.521 58.000 -0.002 0.000 1.287 15 F CB -0.015 39.119 39.000 0.224 0.000 1.132 15 F HN -0.207 nan 8.300 nan 0.000 0.587 16 M N 2.305 121.992 119.600 0.145 0.000 2.618 16 M HA 0.287 4.766 4.480 -0.002 0.000 0.281 16 M C -0.718 175.749 176.300 0.278 0.000 1.267 16 M CA -1.243 54.041 55.300 -0.026 0.000 0.845 16 M CB 2.099 34.530 32.600 -0.281 0.000 1.732 16 M HN 0.578 nan 8.290 nan 0.000 0.461 17 N N 1.144 119.993 118.700 0.247 0.000 2.482 17 N HA 0.415 5.154 4.740 -0.002 0.000 0.260 17 N C -0.994 174.573 175.510 0.096 0.000 1.236 17 N CA -0.232 52.982 53.050 0.273 0.000 0.938 17 N CB 0.914 39.543 38.487 0.237 0.000 1.128 17 N HN 0.721 nan 8.380 nan 0.000 0.448 18 A N 0.869 123.742 122.820 0.089 0.000 2.316 18 A HA 0.323 4.642 4.320 -0.002 0.000 0.284 18 A C 0.457 178.069 177.584 0.048 0.000 1.115 18 A CA -0.670 51.391 52.037 0.041 0.000 0.812 18 A CB 0.239 19.267 19.000 0.047 0.000 1.064 18 A HN 0.803 nan 8.150 nan 0.000 0.489 19 S N 0.751 116.469 115.700 0.030 0.000 2.560 19 S HA 0.430 4.899 4.470 -0.002 0.000 0.284 19 S C 1.435 176.049 174.600 0.024 0.000 1.327 19 S CA 1.115 59.329 58.200 0.024 0.000 1.055 19 S CB 0.112 63.327 63.200 0.026 0.000 0.868 19 S HN 2.457 nan 8.310 nan 0.000 0.506 20 G N 2.548 111.354 108.800 0.009 0.000 2.258 20 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.233 20 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.233 20 G C -0.066 174.855 174.900 0.035 0.000 1.006 20 G CA 0.048 45.156 45.100 0.014 0.000 0.620 20 G HN 1.233 nan 8.290 nan 0.000 0.511 21 V N 0.076 120.031 119.914 0.068 0.000 2.417 21 V HA 0.645 4.764 4.120 -0.002 0.000 0.291 21 V C 0.828 177.020 176.094 0.163 0.000 1.024 21 V CA 0.276 62.648 62.300 0.121 0.000 0.861 21 V CB 1.185 33.092 31.823 0.140 0.000 0.985 21 V HN 0.623 nan 8.190 nan 0.000 0.436 22 H N 2.558 121.638 119.070 0.016 0.000 2.655 22 H HA -0.234 4.320 4.556 -0.002 0.000 0.313 22 H C 0.745 176.066 175.328 -0.012 0.000 1.141 22 H CA 1.007 57.047 56.048 -0.013 0.000 1.138 22 H CB -0.574 29.189 29.762 0.002 0.000 1.446 22 H HN 1.034 nan 8.280 nan 0.000 0.415 23 C N -2.121 117.214 119.300 0.057 0.000 3.725 23 C HA 0.362 4.821 4.460 -0.002 0.000 0.294 23 C C 1.675 176.685 174.990 0.033 0.000 2.443 23 C CA -0.144 58.901 59.018 0.045 0.000 1.613 23 C CB -1.049 26.724 27.740 0.055 0.000 3.378 23 C HN 0.559 nan 8.230 nan 0.000 0.406 24 M N 3.406 123.025 119.600 0.030 0.000 2.248 24 M HA 0.201 4.680 4.480 -0.002 0.000 0.265 24 M C 0.990 177.406 176.300 0.194 0.000 1.079 24 M CA 2.309 57.667 55.300 0.098 0.000 1.150 24 M CB -0.123 32.484 32.600 0.012 0.000 1.366 24 M HN 0.590 nan 8.290 nan 0.000 0.433 25 T N -2.565 112.037 114.554 0.079 0.000 2.949 25 T HA 0.443 4.792 4.350 -0.002 0.000 0.287 25 T C 1.213 175.918 174.700 0.009 0.000 1.034 25 T CA -0.750 61.402 62.100 0.088 0.000 1.018 25 T CB 0.800 69.676 68.868 0.013 0.000 1.135 25 T HN 0.242 nan 8.240 nan 0.000 0.532 26 I N 0.506 121.076 120.570 -0.001 0.000 2.145 26 I HA -0.211 3.958 4.170 -0.002 0.000 0.244 26 I C 2.851 178.884 176.117 -0.140 0.000 1.075 26 I CA 2.025 63.189 61.300 -0.226 0.000 1.332 26 I CB -0.258 37.685 38.000 -0.095 0.000 1.033 26 I HN 0.912 nan 8.210 nan 0.000 0.410 27 E N 0.720 120.894 120.200 -0.045 0.000 2.150 27 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 27 E C 1.633 178.218 176.600 -0.025 0.000 0.985 27 E CA 1.367 57.753 56.400 -0.023 0.000 0.814 27 E CB 0.073 29.767 29.700 -0.010 0.000 0.752 27 E HN 0.440 nan 8.360 nan 0.000 0.466 28 D N 0.732 121.109 120.400 -0.038 0.000 2.097 28 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 28 D C 2.161 178.467 176.300 0.010 0.000 0.989 28 D CA 0.947 54.961 54.000 0.022 0.000 0.827 28 D CB -0.269 40.510 40.800 -0.035 0.000 0.966 28 D HN 0.288 nan 8.370 nan 0.000 0.456 29 L N 1.042 122.188 121.223 -0.128 0.000 2.083 29 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 29 L C 2.334 179.029 176.870 -0.292 0.000 1.083 29 L CA 1.016 55.697 54.840 -0.264 0.000 0.752 29 L CB -0.310 41.498 42.059 -0.419 0.000 0.899 29 L HN -0.023 nan 8.230 nan 0.000 0.433 30 E N 0.039 120.166 120.200 -0.122 0.000 2.216 30 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 30 E C 1.938 178.488 176.600 -0.083 0.000 0.988 30 E CA 0.693 57.067 56.400 -0.045 0.000 0.834 30 E CB 0.037 29.759 29.700 0.037 0.000 0.772 30 E HN 0.572 nan 8.360 nan 0.000 0.479 31 E N 0.663 120.824 120.200 -0.065 0.000 2.150 31 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 31 E C 2.163 178.679 176.600 -0.141 0.000 0.985 31 E CA 0.452 56.821 56.400 -0.053 0.000 0.814 31 E CB 0.074 29.800 29.700 0.043 0.000 0.752 31 E HN 0.190 nan 8.360 nan 0.000 0.466 32 L N 0.572 121.648 121.223 -0.245 0.000 2.072 32 L HA -0.137 4.202 4.340 -0.002 0.000 0.205 32 L C 2.546 179.194 176.870 -0.370 0.000 1.079 32 L CA 0.977 55.608 54.840 -0.349 0.000 0.752 32 L CB -0.311 41.471 42.059 -0.462 0.000 0.906 32 L HN 0.034 nan 8.230 nan 0.000 0.436 33 K N 0.704 120.832 120.400 -0.453 0.000 2.044 33 K HA -0.216 4.103 4.320 -0.002 0.000 0.210 33 K C 2.063 178.637 176.600 -0.045 0.000 1.049 33 K CA 1.696 57.902 56.287 -0.136 0.000 0.927 33 K CB -0.137 32.351 32.500 -0.021 0.000 0.713 33 K HN 0.261 nan 8.250 nan 0.000 0.443 34 A N 0.822 123.606 122.820 -0.060 0.000 2.067 34 A HA -0.041 4.278 4.320 -0.002 0.000 0.219 34 A C 1.220 178.789 177.584 -0.025 0.000 1.158 34 A CA 1.056 53.078 52.037 -0.024 0.000 0.661 34 A CB -0.589 18.401 19.000 -0.016 0.000 0.801 34 A HN 0.552 nan 8.150 nan 0.000 0.452 35 S N -0.922 114.744 115.700 -0.057 0.000 2.617 35 S HA 0.139 4.608 4.470 -0.002 0.000 0.259 35 S C 0.623 175.196 174.600 -0.044 0.000 1.301 35 S CA -0.252 57.929 58.200 -0.032 0.000 0.984 35 S CB 0.352 63.540 63.200 -0.021 0.000 0.954 35 S HN 0.369 nan 8.310 nan 0.000 0.572 36 Q N 0.136 119.936 119.800 0.001 0.000 2.482 36 Q HA 0.232 4.571 4.340 -0.002 0.000 0.209 36 Q C 0.855 176.802 176.000 -0.088 0.000 0.961 36 Q CA 0.463 56.271 55.803 0.009 0.000 0.945 36 Q CB -0.950 27.832 28.738 0.075 0.000 1.012 36 Q HN 0.818 nan 8.270 nan 0.000 0.515 37 A N 0.482 123.047 122.820 -0.425 0.000 2.584 37 A HA 0.207 4.526 4.320 -0.002 0.000 0.239 37 A C 1.516 178.991 177.584 -0.181 0.000 1.043 37 A CA 0.739 52.359 52.037 -0.695 0.000 0.756 37 A CB 0.139 18.421 19.000 -1.196 0.000 0.963 37 A HN 0.370 nan 8.150 nan 0.000 0.511 38 G N 1.367 110.136 108.800 -0.051 0.000 2.443 38 G HA2 0.359 4.318 3.960 -0.002 0.000 0.219 38 G HA3 0.359 4.318 3.960 -0.002 0.000 0.219 38 G C 0.627 175.601 174.900 0.124 0.000 1.131 38 G CA 1.477 46.622 45.100 0.074 0.000 0.775 38 G HN 1.704 nan 8.290 nan 0.000 0.547 39 A N -1.550 121.251 122.820 -0.031 0.000 2.568 39 A HA 0.793 5.112 4.320 -0.002 0.000 0.291 39 A C -1.406 176.184 177.584 0.010 0.000 1.159 39 A CA -0.613 51.438 52.037 0.024 0.000 0.679 39 A CB 0.877 19.799 19.000 -0.130 0.000 1.285 39 A HN 0.929 nan 8.150 nan 0.000 0.428 40 Y N -2.222 118.057 120.300 -0.035 0.000 2.656 40 Y HA 0.815 5.364 4.550 -0.002 0.000 0.334 40 Y C -1.257 174.669 175.900 0.044 0.000 1.179 40 Y CA -1.120 56.943 58.100 -0.061 0.000 1.050 40 Y CB 1.070 39.518 38.460 -0.020 0.000 1.308 40 Y HN 0.925 nan 8.280 nan 0.000 0.456 41 I N 2.165 122.849 120.570 0.190 0.000 2.730 41 I HA 0.593 4.762 4.170 -0.002 0.000 0.298 41 I C -0.314 175.891 176.117 0.147 0.000 1.089 41 I CA -0.747 60.643 61.300 0.150 0.000 1.041 41 I CB 2.494 40.514 38.000 0.034 0.000 1.235 41 I HN 1.012 nan 8.210 nan 0.000 0.423 42 T N 2.291 116.871 114.554 0.042 0.000 2.868 42 T HA 0.264 4.613 4.350 -0.002 0.000 0.292 42 T C 0.027 174.584 174.700 -0.238 0.000 1.028 42 T CA -0.598 61.399 62.100 -0.172 0.000 1.059 42 T CB 0.878 69.446 68.868 -0.501 0.000 0.991 42 T HN 0.595 nan 8.240 nan 0.000 0.531 43 K N 1.747 121.927 120.400 -0.367 0.000 2.484 43 K HA 0.106 4.425 4.320 -0.002 0.000 0.280 43 K C 0.135 176.511 176.600 -0.374 0.000 1.013 43 K CA 0.313 56.411 56.287 -0.316 0.000 1.029 43 K CB -0.304 32.027 32.500 -0.281 0.000 0.902 43 K HN 0.649 nan 8.250 nan 0.000 0.481 44 S N 2.782 118.394 115.700 -0.147 0.000 2.573 44 S HA 0.028 4.497 4.470 -0.002 0.000 0.297 44 S C -0.410 174.156 174.600 -0.057 0.000 1.280 44 S CA 0.119 58.286 58.200 -0.056 0.000 1.061 44 S CB -0.098 63.106 63.200 0.006 0.000 0.812 44 S HN 0.711 nan 8.310 nan 0.000 0.500 45 S N 1.958 117.693 115.700 0.059 0.000 2.607 45 S HA 0.835 5.304 4.470 -0.002 0.000 0.303 45 S C -0.152 174.577 174.600 0.216 0.000 1.086 45 S CA -1.005 57.304 58.200 0.183 0.000 0.995 45 S CB 1.732 65.152 63.200 0.368 0.000 1.084 45 S HN 0.736 nan 8.310 nan 0.000 0.507 46 T N -1.196 113.482 114.554 0.208 0.000 2.927 46 T HA 0.550 4.899 4.350 -0.002 0.000 0.286 46 T C 1.099 175.915 174.700 0.193 0.000 1.040 46 T CA -1.074 61.117 62.100 0.152 0.000 1.010 46 T CB 0.553 69.477 68.868 0.093 0.000 1.177 46 T HN 0.428 nan 8.240 nan 0.000 0.546 47 L N -0.266 121.022 121.223 0.108 0.000 2.012 47 L HA 0.012 4.351 4.340 -0.002 0.000 0.210 47 L C 1.160 178.113 176.870 0.139 0.000 1.073 47 L CA 1.506 56.403 54.840 0.096 0.000 0.748 47 L CB -0.153 41.912 42.059 0.010 0.000 0.891 47 L HN 0.679 nan 8.230 nan 0.000 0.431 48 E N -0.164 120.094 120.200 0.097 0.000 2.232 48 E HA 0.205 4.554 4.350 -0.002 0.000 0.265 48 E C -0.395 176.252 176.600 0.077 0.000 1.001 48 E CA -0.699 55.749 56.400 0.080 0.000 0.870 48 E CB 1.068 30.796 29.700 0.047 0.000 1.175 48 E HN -0.061 nan 8.360 nan 0.000 0.407 49 K N 1.517 121.946 120.400 0.048 0.000 2.469 49 K HA 0.060 4.379 4.320 -0.002 0.000 0.274 49 K C -0.174 176.438 176.600 0.021 0.000 0.983 49 K CA 0.492 56.790 56.287 0.019 0.000 0.974 49 K CB 0.445 32.934 32.500 -0.018 0.000 0.913 49 K HN 0.363 nan 8.250 nan 0.000 0.493 50 R N 2.283 122.793 120.500 0.018 0.000 2.574 50 R HA 0.077 4.416 4.340 -0.002 0.000 0.288 50 R C 0.606 176.909 176.300 0.005 0.000 1.004 50 R CA -0.476 55.634 56.100 0.017 0.000 0.895 50 R CB 1.554 31.871 30.300 0.030 0.000 1.191 50 R HN 0.707 nan 8.270 nan 0.000 0.444 51 E N 1.799 122.000 120.200 0.001 0.000 2.152 51 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 51 E C 0.695 177.298 176.600 0.006 0.000 0.983 51 E CA 1.172 57.570 56.400 -0.002 0.000 0.818 51 E CB 0.199 29.898 29.700 -0.002 0.000 0.758 51 E HN 0.873 nan 8.360 nan 0.000 0.467 52 G N 0.548 109.355 108.800 0.012 0.000 2.615 52 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 52 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 52 G C -0.516 174.396 174.900 0.019 0.000 1.339 52 G CA -0.198 44.913 45.100 0.018 0.000 0.884 52 G HN 0.259 nan 8.290 nan 0.000 0.559 53 N N 1.675 120.389 118.700 0.025 0.000 2.483 53 N HA 0.555 5.294 4.740 -0.002 0.000 0.269 53 N C -2.196 173.331 175.510 0.027 0.000 1.209 53 N CA -0.891 52.175 53.050 0.027 0.000 0.969 53 N CB 0.454 38.961 38.487 0.034 0.000 1.173 53 N HN 0.344 nan 8.380 nan 0.000 0.475 54 P HA 0.091 nan 4.420 nan 0.000 0.268 54 P C -0.385 176.935 177.300 0.033 0.000 1.208 54 P CA -0.119 62.997 63.100 0.026 0.000 0.777 54 P CB 0.567 32.281 31.700 0.024 0.000 0.875 55 L N 3.695 124.937 121.223 0.032 0.000 2.375 55 L HA 0.505 4.844 4.340 -0.002 0.000 0.268 55 L C -1.898 174.994 176.870 0.037 0.000 1.058 55 L CA -1.631 53.233 54.840 0.039 0.000 0.803 55 L CB -0.146 41.935 42.059 0.037 0.000 1.212 55 L HN 0.344 nan 8.230 nan 0.000 0.451 56 P HA 0.270 nan 4.420 nan 0.000 0.275 56 P C -0.620 176.713 177.300 0.056 0.000 1.227 56 P CA -0.444 62.686 63.100 0.052 0.000 0.781 56 P CB 0.625 32.352 31.700 0.046 0.000 0.906 57 R N 1.044 121.592 120.500 0.079 0.000 2.541 57 R HA 0.268 4.607 4.340 -0.002 0.000 0.332 57 R C -0.699 175.674 176.300 0.121 0.000 0.951 57 R CA -0.412 55.737 56.100 0.082 0.000 1.136 57 R CB 0.258 30.605 30.300 0.077 0.000 1.449 57 R HN 0.428 nan 8.270 nan 0.000 0.531 58 Y N 0.367 120.661 120.300 -0.009 0.000 2.513 58 Y HA 0.573 5.123 4.550 -0.001 0.000 0.340 58 Y C -1.804 174.074 175.900 -0.036 0.000 1.055 58 Y CA -0.989 57.086 58.100 -0.042 0.000 1.020 58 Y CB 2.310 40.734 38.460 -0.059 0.000 1.301 58 Y HN -0.161 nan 8.280 nan 0.000 0.453 59 V N 4.765 124.183 119.914 -0.828 0.000 2.777 59 V HA 0.259 4.378 4.120 -0.002 0.000 0.306 59 V C -1.231 174.412 176.094 -0.753 0.000 1.112 59 V CA -1.120 60.860 62.300 -0.533 0.000 0.917 59 V CB 2.021 33.658 31.823 -0.310 0.000 1.018 59 V HN 0.750 nan 8.190 nan 0.000 0.426 60 D N 3.981 124.177 120.400 -0.341 0.000 2.390 60 D HA 0.477 5.116 4.640 -0.002 0.000 0.249 60 D C -0.356 175.786 176.300 -0.263 0.000 1.144 60 D CA 0.455 54.339 54.000 -0.194 0.000 0.880 60 D CB 1.261 42.072 40.800 0.020 0.000 1.182 60 D HN 0.308 nan 8.370 nan 0.000 0.451 61 L N 1.237 122.301 121.223 -0.265 0.000 2.323 61 L HA 0.271 4.609 4.340 -0.002 0.000 0.265 61 L C 1.793 178.554 176.870 -0.183 0.000 1.012 61 L CA -0.833 53.819 54.840 -0.312 0.000 0.820 61 L CB 1.812 43.656 42.059 -0.358 0.000 1.334 61 L HN 0.376 nan 8.230 nan 0.000 0.427 62 E N 1.278 121.390 120.200 -0.146 0.000 2.097 62 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 62 E C 1.033 177.529 176.600 -0.174 0.000 1.000 62 E CA 1.696 58.030 56.400 -0.110 0.000 0.804 62 E CB 0.084 29.750 29.700 -0.058 0.000 0.740 62 E HN 0.577 nan 8.360 nan 0.000 0.454 63 L N -1.025 120.009 121.223 -0.315 0.000 2.857 63 L HA 0.444 4.783 4.340 -0.002 0.000 0.249 63 L C 0.838 177.393 176.870 -0.526 0.000 1.172 63 L CA -0.013 54.516 54.840 -0.519 0.000 0.980 63 L CB 1.087 42.641 42.059 -0.843 0.000 1.299 63 L HN 0.329 nan 8.230 nan 0.000 0.535 64 G N -0.038 108.625 108.800 -0.229 0.000 2.198 64 G HA2 0.136 4.095 3.960 -0.002 0.000 0.057 64 G HA3 0.136 4.095 3.960 -0.002 0.000 0.057 64 G C -0.861 174.020 174.900 -0.031 0.000 0.803 64 G CA 0.363 45.440 45.100 -0.038 0.000 1.140 64 G HN 0.213 nan 8.290 nan 0.000 0.405 65 S N -1.041 114.665 115.700 0.009 0.000 2.587 65 S HA 0.750 5.219 4.470 -0.002 0.000 0.269 65 S C -1.489 173.000 174.600 -0.184 0.000 1.154 65 S CA -0.126 57.954 58.200 -0.201 0.000 0.824 65 S CB 1.885 64.955 63.200 -0.217 0.000 1.118 65 S HN 1.715 nan 8.310 nan 0.000 0.462 66 I N 1.922 122.277 120.570 -0.358 0.000 2.619 66 I HA 0.725 4.894 4.170 -0.002 0.000 0.292 66 I C -1.957 173.998 176.117 -0.269 0.000 1.100 66 I CA -0.579 60.582 61.300 -0.232 0.000 1.043 66 I CB 1.891 39.782 38.000 -0.182 0.000 1.239 66 I HN 1.089 nan 8.210 nan 0.000 0.420 67 N N 3.305 121.948 118.700 -0.095 0.000 2.331 67 N HA 0.404 5.143 4.740 -0.002 0.000 0.280 67 N C -1.785 173.746 175.510 0.035 0.000 1.155 67 N CA -0.663 52.387 53.050 -0.000 0.000 0.822 67 N CB 2.214 40.790 38.487 0.148 0.000 1.619 67 N HN 0.254 nan 8.380 nan 0.000 0.476 68 S N 1.929 117.662 115.700 0.054 0.000 2.112 68 S HA 0.247 4.716 4.470 -0.002 0.000 0.151 68 S C 0.549 175.185 174.600 0.059 0.000 1.723 68 S CA -0.666 57.569 58.200 0.058 0.000 1.263 68 S CB -0.269 62.967 63.200 0.061 0.000 1.194 68 S HN 0.591 nan 8.310 nan 0.000 0.419 69 M N 1.581 121.219 119.600 0.063 0.000 2.117 69 M HA 0.110 4.589 4.480 -0.002 0.000 0.262 69 M C 1.929 178.254 176.300 0.042 0.000 1.065 69 M CA 1.840 57.174 55.300 0.057 0.000 1.114 69 M CB -1.667 30.964 32.600 0.051 0.000 1.361 69 M HN 0.918 nan 8.290 nan 0.000 0.408 70 G N 0.080 108.902 108.800 0.037 0.000 2.130 70 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 70 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 70 G C 0.373 175.288 174.900 0.027 0.000 0.999 70 G CA 0.127 45.245 45.100 0.029 0.000 0.686 70 G HN 0.484 nan 8.290 nan 0.000 0.515 71 L N -1.390 119.849 121.223 0.027 0.000 3.533 71 L HA -0.103 4.236 4.340 -0.002 0.000 0.477 71 L C -1.541 175.348 176.870 0.031 0.000 1.306 71 L CA 0.454 55.310 54.840 0.028 0.000 0.850 71 L CB -0.730 41.346 42.059 0.029 0.000 1.654 71 L HN 0.391 nan 8.230 nan 0.000 0.863 72 P HA 0.202 nan 4.420 nan 0.000 0.276 72 P C -0.794 176.529 177.300 0.038 0.000 1.235 72 P CA 0.204 63.319 63.100 0.024 0.000 0.772 72 P CB 1.123 32.832 31.700 0.014 0.000 0.871 73 N N 1.274 120.007 118.700 0.054 0.000 3.046 73 N HA 0.257 4.996 4.740 -0.002 0.000 0.243 73 N C -0.420 175.128 175.510 0.062 0.000 1.452 73 N CA -0.941 52.186 53.050 0.128 0.000 0.882 73 N CB 0.372 38.975 38.487 0.192 0.000 1.425 73 N HN 0.061 nan 8.380 nan 0.000 0.517 74 L N 0.016 121.253 121.223 0.023 0.000 2.653 74 L HA 0.503 4.842 4.340 -0.002 0.000 0.231 74 L C 0.713 177.444 176.870 -0.230 0.000 1.153 74 L CA 0.359 54.982 54.840 -0.361 0.000 0.933 74 L CB -0.701 40.702 42.059 -1.094 0.000 1.175 74 L HN 0.993 nan 8.230 nan 0.000 0.473 75 G N -0.723 108.122 108.800 0.075 0.000 2.675 75 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.686 75 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.686 75 G C -0.154 174.939 174.900 0.321 0.000 1.215 75 G CA -0.231 44.976 45.100 0.177 0.000 0.777 75 G HN -0.009 nan 8.290 nan 0.000 0.638 76 F N 0.929 121.024 119.950 0.242 0.000 2.069 76 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 76 F C 2.319 178.301 175.800 0.303 0.000 1.113 76 F CA 2.660 60.856 58.000 0.327 0.000 1.214 76 F CB -0.038 39.100 39.000 0.229 0.000 0.978 76 F HN 0.496 nan 8.300 nan 0.000 0.474 77 D N -0.815 119.728 120.400 0.238 0.000 2.149 77 D HA -0.272 4.367 4.640 -0.002 0.000 0.198 77 D C 1.997 178.305 176.300 0.013 0.000 0.990 77 D CA 1.701 55.762 54.000 0.102 0.000 0.839 77 D CB -0.807 40.094 40.800 0.169 0.000 0.948 77 D HN 0.519 nan 8.370 nan 0.000 0.460 78 Y N 0.050 120.270 120.300 -0.133 0.000 2.242 78 Y HA -0.283 4.266 4.550 -0.002 0.000 0.291 78 Y C 1.927 177.626 175.900 -0.335 0.000 1.137 78 Y CA 1.462 59.407 58.100 -0.258 0.000 1.181 78 Y CB -0.243 37.984 38.460 -0.388 0.000 0.989 78 Y HN -0.070 nan 8.280 nan 0.000 0.527 79 Y N -0.892 119.411 120.300 0.006 0.000 2.220 79 Y HA -0.168 4.381 4.550 -0.002 0.000 0.291 79 Y C 2.236 177.991 175.900 -0.242 0.000 1.129 79 Y CA 1.163 59.127 58.100 -0.226 0.000 1.161 79 Y CB -0.898 37.268 38.460 -0.490 0.000 0.997 79 Y HN 0.225 nan 8.280 nan 0.000 0.522 80 L N 0.493 121.669 121.223 -0.080 0.000 2.012 80 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 80 L C 1.632 178.481 176.870 -0.035 0.000 1.073 80 L CA 2.026 56.855 54.840 -0.018 0.000 0.748 80 L CB -0.811 41.048 42.059 -0.334 0.000 0.891 80 L HN 0.096 nan 8.230 nan 0.000 0.431 81 D N -1.620 118.735 120.400 -0.075 0.000 2.144 81 D HA -0.250 4.389 4.640 -0.002 0.000 0.199 81 D C 1.997 178.254 176.300 -0.071 0.000 0.984 81 D CA 1.665 55.625 54.000 -0.066 0.000 0.834 81 D CB -0.410 40.348 40.800 -0.071 0.000 0.955 81 D HN 0.539 nan 8.370 nan 0.000 0.465 82 Y N 1.938 122.102 120.300 -0.228 0.000 2.145 82 Y HA -0.251 4.298 4.550 -0.002 0.000 0.286 82 Y C 2.230 178.104 175.900 -0.045 0.000 1.145 82 Y CA 1.897 59.889 58.100 -0.181 0.000 1.148 82 Y CB -0.367 37.949 38.460 -0.240 0.000 0.981 82 Y HN -0.060 nan 8.280 nan 0.000 0.507 83 V N -1.143 118.763 119.914 -0.014 0.000 2.515 83 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 83 V C 2.157 178.261 176.094 0.017 0.000 1.058 83 V CA 1.780 64.070 62.300 -0.017 0.000 1.064 83 V CB -1.061 30.843 31.823 0.134 0.000 0.675 83 V HN 0.498 nan 8.190 nan 0.000 0.461 84 L N -0.211 121.025 121.223 0.022 0.000 2.017 84 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 84 L C 2.904 179.760 176.870 -0.024 0.000 1.073 84 L CA 2.213 57.080 54.840 0.045 0.000 0.745 84 L CB -0.594 41.489 42.059 0.039 0.000 0.894 84 L HN 0.257 nan 8.230 nan 0.000 0.432 85 K N -0.196 120.149 120.400 -0.091 0.000 2.211 85 K HA -0.131 4.188 4.320 -0.002 0.000 0.203 85 K C 1.598 178.111 176.600 -0.145 0.000 1.050 85 K CA 1.232 57.455 56.287 -0.107 0.000 0.945 85 K CB -0.046 32.382 32.500 -0.121 0.000 0.732 85 K HN 0.271 nan 8.250 nan 0.000 0.451 86 N N 0.411 118.971 118.700 -0.233 0.000 2.415 86 N HA -0.095 4.644 4.740 -0.002 0.000 0.176 86 N C 1.484 176.947 175.510 -0.079 0.000 1.042 86 N CA 0.455 53.372 53.050 -0.221 0.000 0.902 86 N CB 0.324 38.544 38.487 -0.445 0.000 0.986 86 N HN 0.278 nan 8.380 nan 0.000 0.447 87 Q N 0.222 120.002 119.800 -0.032 0.000 2.269 87 Q HA 0.070 4.409 4.340 -0.002 0.000 0.201 87 Q C 1.388 177.379 176.000 -0.015 0.000 0.946 87 Q CA 0.861 56.661 55.803 -0.004 0.000 0.877 87 Q CB 0.010 28.764 28.738 0.026 0.000 0.963 87 Q HN 0.054 nan 8.270 nan 0.000 0.472 88 K N 1.168 121.557 120.400 -0.018 0.000 2.103 88 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 88 K C 1.794 178.382 176.600 -0.020 0.000 1.048 88 K CA 1.739 58.014 56.287 -0.019 0.000 0.930 88 K CB 0.127 32.616 32.500 -0.019 0.000 0.716 88 K HN 0.355 nan 8.250 nan 0.000 0.444 89 E N 0.421 120.606 120.200 -0.025 0.000 2.274 89 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 89 E C -0.214 176.380 176.600 -0.009 0.000 0.996 89 E CA 0.112 56.502 56.400 -0.018 0.000 0.840 89 E CB -0.015 29.673 29.700 -0.021 0.000 0.772 89 E HN 0.266 nan 8.360 nan 0.000 0.491 90 N N -0.102 118.592 118.700 -0.011 0.000 2.699 90 N HA -0.228 4.511 4.740 -0.002 0.000 0.256 90 N C -0.135 175.378 175.510 0.004 0.000 0.993 90 N CA 0.787 53.832 53.050 -0.008 0.000 0.759 90 N CB -0.890 37.588 38.487 -0.015 0.000 0.906 90 N HN 0.240 nan 8.380 nan 0.000 0.541 91 A N -0.245 122.585 122.820 0.018 0.000 2.387 91 A HA 0.094 4.413 4.320 -0.002 0.000 0.234 91 A C 0.792 178.408 177.584 0.055 0.000 1.253 91 A CA 0.286 52.342 52.037 0.032 0.000 0.894 91 A CB 0.392 19.413 19.000 0.035 0.000 0.963 91 A HN 0.541 nan 8.150 nan 0.000 0.508 92 Q N -1.006 118.828 119.800 0.056 0.000 2.418 92 Q HA 0.468 4.807 4.340 -0.002 0.000 0.282 92 Q C -1.159 174.863 176.000 0.037 0.000 1.044 92 Q CA -0.771 55.078 55.803 0.076 0.000 0.813 92 Q CB 0.951 29.776 28.738 0.144 0.000 1.428 92 Q HN 0.184 nan 8.270 nan 0.000 0.402 93 E N 0.865 121.086 120.200 0.036 0.000 2.220 93 E HA 0.382 4.731 4.350 -0.002 0.000 0.272 93 E C -0.105 176.459 176.600 -0.059 0.000 1.099 93 E CA 1.072 57.461 56.400 -0.019 0.000 0.907 93 E CB 0.043 29.740 29.700 -0.004 0.000 1.022 93 E HN 0.873 nan 8.360 nan 0.000 0.428 94 G N 4.838 113.532 108.800 -0.177 0.000 2.722 94 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 94 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 94 G C -2.685 172.201 174.900 -0.024 0.000 1.282 94 G CA -0.732 44.175 45.100 -0.320 0.000 0.817 94 G HN 0.480 nan 8.290 nan 0.000 0.605 95 P HA 0.510 nan 4.420 nan 0.000 0.274 95 P C 0.468 177.836 177.300 0.113 0.000 1.246 95 P CA -0.470 62.635 63.100 0.009 0.000 0.795 95 P CB 0.795 32.430 31.700 -0.109 0.000 1.006 96 I N 0.149 120.766 120.570 0.079 0.000 2.662 96 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 96 I C 0.529 176.833 176.117 0.312 0.000 1.046 96 I CA -0.330 61.020 61.300 0.083 0.000 1.361 96 I CB 0.002 38.070 38.000 0.113 0.000 1.429 96 I HN 0.140 nan 8.210 nan 0.000 0.558 97 F N 3.881 123.906 119.950 0.124 0.000 2.470 97 F HA 0.489 5.015 4.527 -0.002 0.000 0.329 97 F C -0.331 175.647 175.800 0.298 0.000 1.072 97 F CA -0.671 57.499 58.000 0.283 0.000 0.989 97 F CB 1.270 40.379 39.000 0.181 0.000 1.193 97 F HN 0.150 nan 8.300 nan 0.000 0.481 98 F N 1.808 121.980 119.950 0.369 0.000 2.716 98 F HA 0.389 4.915 4.527 -0.002 0.000 0.354 98 F C -0.445 175.447 175.800 0.152 0.000 1.168 98 F CA -0.979 57.117 58.000 0.159 0.000 1.045 98 F CB 1.115 40.083 39.000 -0.054 0.000 1.311 98 F HN 0.274 nan 8.300 nan 0.000 0.477 99 S N 7.176 123.102 115.700 0.377 0.000 2.513 99 S HA 0.735 5.204 4.470 -0.002 0.000 0.276 99 S C -0.315 174.479 174.600 0.322 0.000 1.254 99 S CA -0.597 57.776 58.200 0.288 0.000 1.053 99 S CB 0.115 63.387 63.200 0.120 0.000 0.958 99 S HN 0.599 nan 8.310 nan 0.000 0.491 100 I N 1.887 122.614 120.570 0.261 0.000 2.530 100 I HA 0.885 5.054 4.170 -0.002 0.000 0.297 100 I C -0.438 175.734 176.117 0.092 0.000 1.011 100 I CA -1.138 60.287 61.300 0.208 0.000 1.107 100 I CB 2.007 40.120 38.000 0.189 0.000 1.285 100 I HN 0.621 nan 8.210 nan 0.000 0.436 101 A N 4.593 127.459 122.820 0.077 0.000 3.317 101 A HA 0.650 4.969 4.320 -0.002 0.000 0.307 101 A C 0.275 177.875 177.584 0.027 0.000 1.003 101 A CA -0.352 51.706 52.037 0.035 0.000 0.882 101 A CB -0.050 18.968 19.000 0.031 0.000 1.136 101 A HN 1.043 nan 8.150 nan 0.000 0.488 102 G N 0.900 109.705 108.800 0.009 0.000 2.432 102 G HA2 0.362 4.321 3.960 -0.002 0.000 0.239 102 G HA3 0.362 4.321 3.960 -0.002 0.000 0.239 102 G C 0.947 175.843 174.900 -0.006 0.000 1.291 102 G CA -0.388 44.710 45.100 -0.003 0.000 0.863 102 G HN 0.500 nan 8.290 nan 0.000 0.560 103 M N 1.370 120.969 119.600 -0.002 0.000 2.460 103 M HA 0.023 4.502 4.480 -0.002 0.000 0.263 103 M C 1.224 177.518 176.300 -0.011 0.000 1.071 103 M CA 0.789 56.087 55.300 -0.003 0.000 1.096 103 M CB -1.329 31.271 32.600 0.001 0.000 1.408 103 M HN 0.593 nan 8.290 nan 0.000 0.463 104 S N -1.265 114.425 115.700 -0.017 0.000 2.704 104 S HA 0.773 5.242 4.470 -0.002 0.000 0.296 104 S C 0.792 175.376 174.600 -0.027 0.000 1.138 104 S CA -0.410 57.778 58.200 -0.020 0.000 0.875 104 S CB 1.867 65.056 63.200 -0.018 0.000 1.151 104 S HN 0.114 nan 8.310 nan 0.000 0.500 105 A N 1.161 123.966 122.820 -0.025 0.000 1.845 105 A HA 0.232 4.551 4.320 -0.002 0.000 0.215 105 A C 2.378 179.941 177.584 -0.034 0.000 1.195 105 A CA 2.007 54.026 52.037 -0.030 0.000 0.616 105 A CB -1.805 17.183 19.000 -0.020 0.000 0.832 105 A HN 1.567 nan 8.150 nan 0.000 0.443 106 A N -0.485 122.318 122.820 -0.030 0.000 1.958 106 A HA -0.274 4.045 4.320 -0.002 0.000 0.221 106 A C 2.032 179.583 177.584 -0.055 0.000 1.178 106 A CA 2.148 54.163 52.037 -0.037 0.000 0.642 106 A CB -0.599 18.382 19.000 -0.032 0.000 0.816 106 A HN 0.724 nan 8.150 nan 0.000 0.453 107 E N -0.441 119.727 120.200 -0.053 0.000 2.072 107 E HA -0.186 4.163 4.350 -0.002 0.000 0.190 107 E C 1.814 178.357 176.600 -0.094 0.000 0.982 107 E CA 0.989 57.348 56.400 -0.069 0.000 0.803 107 E CB -0.137 29.536 29.700 -0.046 0.000 0.755 107 E HN 0.590 nan 8.360 nan 0.000 0.453 108 N N 0.906 119.560 118.700 -0.077 0.000 2.104 108 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 108 N C 1.848 177.300 175.510 -0.098 0.000 1.024 108 N CA 0.917 53.911 53.050 -0.094 0.000 0.853 108 N CB -0.197 38.237 38.487 -0.088 0.000 1.008 108 N HN 0.238 nan 8.380 nan 0.000 0.424 109 I N 1.451 121.988 120.570 -0.056 0.000 2.208 109 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 109 I C 2.283 178.355 176.117 -0.075 0.000 1.097 109 I CA 0.784 62.091 61.300 0.011 0.000 1.363 109 I CB -1.456 36.550 38.000 0.011 0.000 1.051 109 I HN 0.023 nan 8.210 nan 0.000 0.413 110 A N -0.062 122.678 122.820 -0.133 0.000 1.968 110 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 110 A C 2.359 179.782 177.584 -0.269 0.000 1.169 110 A CA 1.160 53.084 52.037 -0.188 0.000 0.638 110 A CB -0.416 18.486 19.000 -0.163 0.000 0.812 110 A HN 0.347 nan 8.150 nan 0.000 0.446 111 M N -0.743 118.656 119.600 -0.336 0.000 2.200 111 M HA -0.016 4.463 4.480 -0.002 0.000 0.265 111 M C 1.968 178.095 176.300 -0.289 0.000 1.066 111 M CA 1.090 56.035 55.300 -0.591 0.000 1.127 111 M CB -0.386 31.887 32.600 -0.545 0.000 1.379 111 M HN 0.361 nan 8.290 nan 0.000 0.420 112 L N -0.243 120.906 121.223 -0.123 0.000 2.093 112 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 112 L C 2.560 179.628 176.870 0.330 0.000 1.085 112 L CA 0.795 55.658 54.840 0.038 0.000 0.755 112 L CB -0.595 41.410 42.059 -0.090 0.000 0.904 112 L HN 0.184 nan 8.230 nan 0.000 0.435 113 K N 0.692 121.140 120.400 0.080 0.000 2.032 113 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 113 K C 2.034 178.645 176.600 0.019 0.000 1.048 113 K CA 1.402 57.642 56.287 -0.078 0.000 0.927 113 K CB -0.292 32.029 32.500 -0.298 0.000 0.712 113 K HN 0.315 nan 8.250 nan 0.000 0.441 114 K N 0.519 120.908 120.400 -0.018 0.000 2.097 114 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 114 K C 2.271 178.990 176.600 0.199 0.000 1.049 114 K CA 1.080 57.409 56.287 0.071 0.000 0.933 114 K CB -0.171 32.343 32.500 0.024 0.000 0.717 114 K HN 0.095 nan 8.250 nan 0.000 0.442 115 I N 0.655 121.372 120.570 0.245 0.000 2.252 115 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 115 I C 2.655 178.917 176.117 0.243 0.000 1.102 115 I CA 0.944 62.407 61.300 0.272 0.000 1.385 115 I CB -0.165 38.007 38.000 0.287 0.000 1.064 115 I HN 0.146 nan 8.210 nan 0.000 0.414 116 Q N 1.431 121.376 119.800 0.241 0.000 2.030 116 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 116 Q C 1.983 178.008 176.000 0.042 0.000 0.986 116 Q CA 1.900 57.736 55.803 0.054 0.000 0.843 116 Q CB -0.103 28.725 28.738 0.150 0.000 0.904 116 Q HN 0.274 nan 8.270 nan 0.000 0.420 117 E N 0.362 120.601 120.200 0.066 0.000 2.153 117 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 117 E C 0.637 177.272 176.600 0.057 0.000 0.988 117 E CA 0.861 57.288 56.400 0.044 0.000 0.811 117 E CB -0.316 29.404 29.700 0.034 0.000 0.746 117 E HN 0.487 nan 8.360 nan 0.000 0.466 118 S N 0.122 115.878 115.700 0.093 0.000 2.626 118 S HA 0.053 4.522 4.470 -0.002 0.000 0.257 118 S C 0.518 175.176 174.600 0.097 0.000 1.288 118 S CA -0.445 57.818 58.200 0.105 0.000 0.980 118 S CB 0.677 63.964 63.200 0.145 0.000 0.975 118 S HN -0.090 nan 8.310 nan 0.000 0.577 119 D N -0.326 120.134 120.400 0.100 0.000 2.340 119 D HA 0.176 4.815 4.640 -0.002 0.000 0.220 119 D C -0.056 176.312 176.300 0.113 0.000 1.039 119 D CA -0.028 54.016 54.000 0.074 0.000 0.866 119 D CB -0.530 40.301 40.800 0.052 0.000 0.913 119 D HN 0.488 nan 8.370 nan 0.000 0.523 120 F N 2.398 122.354 119.950 0.010 0.000 2.612 120 F HA -0.038 4.488 4.527 -0.002 0.000 0.389 120 F C 1.398 177.194 175.800 -0.007 0.000 1.055 120 F CA -0.334 57.678 58.000 0.020 0.000 1.232 120 F CB 0.643 39.670 39.000 0.046 0.000 1.044 120 F HN -0.180 nan 8.300 nan 0.000 0.560 121 S N 3.222 118.606 115.700 -0.527 0.000 2.593 121 S HA 0.438 4.907 4.470 -0.002 0.000 0.236 121 S C 0.698 174.880 174.600 -0.696 0.000 0.991 121 S CA -0.031 57.878 58.200 -0.485 0.000 0.963 121 S CB -0.326 62.726 63.200 -0.247 0.000 0.865 121 S HN 0.795 nan 8.310 nan 0.000 0.488 122 G N 1.340 109.279 108.800 -1.436 0.000 2.695 122 G HA2 0.691 4.650 3.960 -0.002 0.000 0.213 122 G HA3 0.691 4.650 3.960 -0.002 0.000 0.213 122 G C -0.618 173.897 174.900 -0.642 0.000 1.406 122 G CA -1.086 43.454 45.100 -0.933 0.000 1.049 122 G HN 0.405 nan 8.290 nan 0.000 0.573 123 I N 0.297 120.776 120.570 -0.152 0.000 2.404 123 I HA 0.321 4.489 4.170 -0.002 0.000 0.293 123 I C -0.302 176.049 176.117 0.389 0.000 0.992 123 I CA -0.431 60.868 61.300 -0.000 0.000 1.149 123 I CB 2.244 39.976 38.000 -0.446 0.000 1.315 123 I HN 0.195 nan 8.210 nan 0.000 0.446 124 T N 4.663 119.461 114.554 0.408 0.000 2.867 124 T HA 0.284 4.633 4.350 -0.002 0.000 0.282 124 T C -0.422 174.449 174.700 0.285 0.000 1.000 124 T CA -0.539 61.790 62.100 0.381 0.000 1.042 124 T CB 1.437 70.471 68.868 0.277 0.000 0.973 124 T HN 0.542 nan 8.240 nan 0.000 0.465 125 E N 2.485 122.861 120.200 0.294 0.000 2.182 125 E HA 0.407 4.756 4.350 -0.002 0.000 0.258 125 E C -1.290 175.363 176.600 0.088 0.000 0.879 125 E CA -0.809 55.715 56.400 0.208 0.000 0.754 125 E CB 0.787 30.703 29.700 0.361 0.000 1.162 125 E HN 0.362 nan 8.360 nan 0.000 0.419 126 L N 5.440 126.641 121.223 -0.037 0.000 2.260 126 L HA 0.364 4.703 4.340 -0.002 0.000 0.289 126 L C -0.744 176.107 176.870 -0.033 0.000 1.057 126 L CA -0.293 54.505 54.840 -0.070 0.000 0.811 126 L CB 0.745 42.698 42.059 -0.177 0.000 1.184 126 L HN 0.407 nan 8.230 nan 0.000 0.429 127 N N 5.514 124.212 118.700 -0.003 0.000 2.406 127 N HA 0.187 4.926 4.740 -0.002 0.000 0.251 127 N C -0.268 175.229 175.510 -0.021 0.000 1.069 127 N CA -0.093 52.958 53.050 0.003 0.000 0.947 127 N CB 0.550 39.049 38.487 0.020 0.000 1.111 127 N HN 0.795 nan 8.380 nan 0.000 0.497 128 L N 2.277 123.483 121.223 -0.029 0.000 2.928 128 L HA 0.203 4.542 4.340 -0.002 0.000 0.246 128 L C 0.617 177.440 176.870 -0.079 0.000 1.239 128 L CA -0.100 54.715 54.840 -0.042 0.000 1.035 128 L CB -0.144 41.901 42.059 -0.023 0.000 1.360 128 L HN 0.596 nan 8.230 nan 0.000 0.529 129 S N -2.638 113.013 115.700 -0.082 0.000 3.078 129 S HA 0.037 4.506 4.470 -0.002 0.000 0.248 129 S C -0.116 174.428 174.600 -0.093 0.000 0.857 129 S CA -0.578 57.538 58.200 -0.140 0.000 1.139 129 S CB -0.419 62.689 63.200 -0.153 0.000 1.186 129 S HN 0.243 nan 8.310 nan 0.000 0.567 130 C N 4.871 124.138 119.300 -0.055 0.000 2.624 130 C HA 0.592 5.051 4.460 -0.002 0.000 0.397 130 C C -1.336 173.639 174.990 -0.026 0.000 1.331 130 C CA -1.155 57.847 59.018 -0.026 0.000 1.716 130 C CB 0.498 28.232 27.740 -0.009 0.000 2.452 130 C HN 0.560 nan 8.230 nan 0.000 0.586 131 P HA 0.171 nan 4.420 nan 0.000 0.274 131 P C 0.115 177.431 177.300 0.026 0.000 1.352 131 P CA 0.558 63.662 63.100 0.006 0.000 0.947 131 P CB 0.115 31.827 31.700 0.020 0.000 1.437 132 N N 0.105 118.819 118.700 0.024 0.000 2.200 132 N HA 0.103 4.842 4.740 -0.002 0.000 0.224 132 N C -0.073 175.452 175.510 0.026 0.000 1.179 132 N CA 0.111 53.182 53.050 0.034 0.000 0.877 132 N CB 1.385 39.895 38.487 0.039 0.000 1.072 132 N HN 0.056 nan 8.380 nan 0.000 0.519 133 V N -0.401 119.523 119.914 0.016 0.000 2.311 133 V HA 0.561 4.680 4.120 -0.002 0.000 0.275 133 V C -2.599 173.498 176.094 0.005 0.000 1.022 133 V CA -2.509 59.798 62.300 0.011 0.000 0.830 133 V CB 1.021 32.848 31.823 0.008 0.000 1.012 133 V HN -0.154 nan 8.190 nan 0.000 0.452 134 P HA 0.324 nan 4.420 nan 0.000 0.261 134 P C 1.136 178.430 177.300 -0.010 0.000 1.203 134 P CA 1.584 64.681 63.100 -0.006 0.000 0.767 134 P CB 0.663 32.360 31.700 -0.005 0.000 0.785 135 G N 2.378 111.169 108.800 -0.016 0.000 2.194 135 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.236 135 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.236 135 G C 0.200 175.093 174.900 -0.012 0.000 0.987 135 G CA -0.310 44.780 45.100 -0.016 0.000 0.635 135 G HN 0.638 nan 8.290 nan 0.000 0.520 136 K N 1.724 122.118 120.400 -0.009 0.000 2.299 136 K HA 0.486 4.805 4.320 -0.002 0.000 0.268 136 K C -2.325 174.270 176.600 -0.008 0.000 1.075 136 K CA -1.815 54.467 56.287 -0.009 0.000 0.936 136 K CB 1.082 33.577 32.500 -0.009 0.000 1.228 136 K HN 0.032 nan 8.250 nan 0.000 0.454 137 P HA 0.000 nan 4.420 nan 0.000 0.266 137 P C -0.964 176.329 177.300 -0.011 0.000 1.215 137 P CA -0.029 63.074 63.100 0.005 0.000 0.763 137 P CB 0.448 32.153 31.700 0.010 0.000 0.806 138 Q N 1.616 121.398 119.800 -0.028 0.000 2.751 138 Q HA -0.130 4.208 4.340 -0.002 0.000 0.338 138 Q C 1.161 177.098 176.000 -0.105 0.000 1.085 138 Q CA 0.042 55.772 55.803 -0.123 0.000 1.123 138 Q CB 0.057 28.612 28.738 -0.306 0.000 0.975 138 Q HN 0.435 nan 8.270 nan 0.000 0.399 139 L N 3.612 124.785 121.223 -0.082 0.000 2.141 139 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 139 L C 1.750 178.605 176.870 -0.024 0.000 1.094 139 L CA 2.092 56.907 54.840 -0.041 0.000 0.763 139 L CB -0.209 41.832 42.059 -0.029 0.000 0.908 139 L HN 0.764 nan 8.230 nan 0.000 0.437 140 A N -2.022 120.770 122.820 -0.048 0.000 2.235 140 A HA -0.098 4.221 4.320 -0.002 0.000 0.208 140 A C 1.293 178.975 177.584 0.163 0.000 1.172 140 A CA 0.536 52.616 52.037 0.072 0.000 0.786 140 A CB -0.720 18.320 19.000 0.066 0.000 0.804 140 A HN 0.532 nan 8.150 nan 0.000 0.479 141 Y N -0.509 119.750 120.300 -0.070 0.000 2.466 141 Y HA 0.165 4.715 4.550 -0.001 0.000 0.272 141 Y C 0.286 175.851 175.900 -0.557 0.000 1.169 141 Y CA -0.809 57.130 58.100 -0.269 0.000 1.285 141 Y CB 0.237 38.600 38.460 -0.161 0.000 1.078 141 Y HN 0.290 nan 8.280 nan 0.000 0.523 142 D N -0.359 119.902 120.400 -0.232 0.000 2.462 142 D HA 0.121 4.760 4.640 -0.002 0.000 0.249 142 D C 0.396 176.625 176.300 -0.119 0.000 1.117 142 D CA -0.382 53.481 54.000 -0.229 0.000 0.900 142 D CB -0.032 40.723 40.800 -0.075 0.000 1.039 142 D HN -0.105 nan 8.370 nan 0.000 0.516 143 F N 1.612 121.600 119.950 0.063 0.000 2.216 143 F HA -0.010 4.515 4.527 -0.002 0.000 0.300 143 F C 2.175 178.009 175.800 0.058 0.000 1.085 143 F CA 0.679 58.713 58.000 0.056 0.000 1.326 143 F CB -0.325 38.690 39.000 0.026 0.000 1.027 143 F HN 0.392 nan 8.300 nan 0.000 0.497 144 E N 0.054 120.368 120.200 0.190 0.000 2.072 144 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 144 E C 2.418 179.079 176.600 0.102 0.000 0.982 144 E CA 0.998 57.477 56.400 0.131 0.000 0.803 144 E CB -0.276 29.480 29.700 0.092 0.000 0.755 144 E HN 0.295 nan 8.360 nan 0.000 0.453 145 A N 0.292 123.156 122.820 0.073 0.000 1.968 145 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 145 A C 2.273 179.893 177.584 0.060 0.000 1.169 145 A CA 1.549 53.617 52.037 0.051 0.000 0.638 145 A CB -0.600 18.415 19.000 0.024 0.000 0.812 145 A HN 0.165 nan 8.150 nan 0.000 0.446 146 T N -0.542 114.067 114.554 0.092 0.000 2.777 146 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 146 T C 1.867 176.633 174.700 0.110 0.000 1.040 146 T CA 1.534 63.695 62.100 0.101 0.000 1.141 146 T CB -0.157 68.814 68.868 0.170 0.000 0.868 146 T HN 0.710 nan 8.240 nan 0.000 0.444 147 E N 1.060 121.357 120.200 0.161 0.000 2.051 147 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 147 E C 2.286 178.979 176.600 0.155 0.000 0.991 147 E CA 1.164 57.688 56.400 0.206 0.000 0.799 147 E CB -0.065 29.758 29.700 0.205 0.000 0.748 147 E HN 0.359 nan 8.360 nan 0.000 0.449 148 K N 0.383 120.848 120.400 0.108 0.000 2.057 148 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 148 K C 2.300 178.923 176.600 0.039 0.000 1.049 148 K CA 1.201 57.536 56.287 0.079 0.000 0.931 148 K CB -0.196 32.342 32.500 0.063 0.000 0.714 148 K HN 0.178 nan 8.250 nan 0.000 0.440 149 L N 1.700 122.930 121.223 0.011 0.000 2.017 149 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 149 L C 2.087 178.888 176.870 -0.115 0.000 1.073 149 L CA 1.556 56.372 54.840 -0.041 0.000 0.745 149 L CB -0.412 41.618 42.059 -0.048 0.000 0.894 149 L HN 0.219 nan 8.230 nan 0.000 0.432 150 L N -0.912 120.218 121.223 -0.156 0.000 2.093 150 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 150 L C 2.568 179.201 176.870 -0.395 0.000 1.085 150 L CA 1.151 55.764 54.840 -0.377 0.000 0.755 150 L CB -0.531 41.195 42.059 -0.555 0.000 0.904 150 L HN 0.251 nan 8.230 nan 0.000 0.435 151 K N -0.050 120.281 120.400 -0.114 0.000 2.057 151 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 151 K C 2.038 178.670 176.600 0.053 0.000 1.049 151 K CA 1.454 57.818 56.287 0.128 0.000 0.931 151 K CB -0.084 32.552 32.500 0.227 0.000 0.714 151 K HN 0.295 nan 8.250 nan 0.000 0.440 152 E N 0.614 120.815 120.200 0.001 0.000 2.077 152 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 152 E C 1.962 178.509 176.600 -0.087 0.000 0.989 152 E CA 0.938 57.352 56.400 0.025 0.000 0.800 152 E CB 0.190 29.923 29.700 0.055 0.000 0.746 152 E HN 0.018 nan 8.360 nan 0.000 0.452 153 V N 0.407 120.133 119.914 -0.315 0.000 2.332 153 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 153 V C 1.730 177.235 176.094 -0.981 0.000 1.055 153 V CA 1.595 63.423 62.300 -0.786 0.000 1.038 153 V CB -0.455 30.856 31.823 -0.854 0.000 0.651 153 V HN 0.282 nan 8.190 nan 0.000 0.450 154 F N 0.691 120.409 119.950 -0.387 0.000 2.811 154 F HA 0.001 4.527 4.527 -0.002 0.000 0.301 154 F C 2.335 178.068 175.800 -0.112 0.000 1.151 154 F CA 1.032 58.894 58.000 -0.230 0.000 1.412 154 F CB -0.861 38.065 39.000 -0.123 0.000 1.113 154 F HN 0.271 nan 8.300 nan 0.000 0.579 155 T N -2.957 111.605 114.554 0.014 0.000 3.085 155 T HA -0.099 4.250 4.350 -0.002 0.000 0.263 155 T C 1.277 176.074 174.700 0.162 0.000 1.127 155 T CA 1.016 63.183 62.100 0.111 0.000 1.103 155 T CB -0.629 68.332 68.868 0.156 0.000 0.921 155 T HN 0.384 nan 8.240 nan 0.000 0.510 156 F N -1.775 118.211 119.950 0.060 0.000 2.835 156 F HA 0.556 5.081 4.527 -0.002 0.000 0.341 156 F C 0.052 175.880 175.800 0.048 0.000 0.940 156 F CA -1.866 56.161 58.000 0.045 0.000 1.125 156 F CB 0.169 39.188 39.000 0.031 0.000 0.974 156 F HN 0.025 nan 8.300 nan 0.000 0.601 157 F N 3.729 123.296 119.950 -0.639 0.000 2.404 157 F HA 0.393 4.919 4.527 -0.002 0.000 0.359 157 F C 1.441 177.136 175.800 -0.174 0.000 1.134 157 F CA -0.046 57.709 58.000 -0.409 0.000 1.160 157 F CB 1.230 39.781 39.000 -0.748 0.000 1.186 157 F HN 0.195 nan 8.300 nan 0.000 0.526 158 T N 1.280 115.604 114.554 -0.383 0.000 3.022 158 T HA 0.258 4.607 4.350 -0.002 0.000 0.250 158 T C 0.677 175.221 174.700 -0.260 0.000 1.060 158 T CA -0.123 61.861 62.100 -0.194 0.000 1.013 158 T CB -0.115 68.672 68.868 -0.135 0.000 0.982 158 T HN 0.393 nan 8.240 nan 0.000 0.508 159 K N 2.013 122.039 120.400 -0.622 0.000 2.107 159 K HA 0.438 4.757 4.320 -0.002 0.000 0.251 159 K C -2.847 173.730 176.600 -0.038 0.000 1.012 159 K CA -2.319 53.727 56.287 -0.401 0.000 0.920 159 K CB 0.250 32.427 32.500 -0.537 0.000 1.033 159 K HN 0.041 nan 8.250 nan 0.000 0.478 160 P HA 0.025 nan 4.420 nan 0.000 0.266 160 P C -1.319 176.127 177.300 0.245 0.000 1.215 160 P CA -0.096 63.070 63.100 0.109 0.000 0.763 160 P CB 0.418 32.128 31.700 0.017 0.000 0.806 161 L N 4.121 125.475 121.223 0.219 0.000 2.409 161 L HA 0.787 5.126 4.340 -0.002 0.000 0.272 161 L C -0.076 176.704 176.870 -0.150 0.000 0.980 161 L CA -0.190 54.713 54.840 0.106 0.000 0.826 161 L CB 1.663 43.771 42.059 0.082 0.000 1.268 161 L HN 0.480 nan 8.230 nan 0.000 0.407 162 G N 3.072 111.576 108.800 -0.493 0.000 2.568 162 G HA2 0.675 4.634 3.960 -0.002 0.000 0.313 162 G HA3 0.675 4.634 3.960 -0.002 0.000 0.313 162 G C -1.368 173.224 174.900 -0.512 0.000 1.227 162 G CA -0.377 44.039 45.100 -1.140 0.000 0.979 162 G HN 0.889 nan 8.290 nan 0.000 0.486 163 V N -1.721 117.983 119.914 -0.350 0.000 2.588 163 V HA 0.732 4.851 4.120 -0.002 0.000 0.304 163 V C -0.546 175.538 176.094 -0.017 0.000 1.042 163 V CA -1.503 60.723 62.300 -0.123 0.000 0.877 163 V CB 1.491 33.269 31.823 -0.075 0.000 0.996 163 V HN 0.638 nan 8.190 nan 0.000 0.425 164 K N 4.730 125.147 120.400 0.028 0.000 2.262 164 K HA 0.645 4.964 4.320 -0.002 0.000 0.282 164 K C -0.984 175.638 176.600 0.037 0.000 1.066 164 K CA -0.217 56.111 56.287 0.068 0.000 0.901 164 K CB 0.495 33.036 32.500 0.069 0.000 1.089 164 K HN 0.866 nan 8.250 nan 0.000 0.476 165 L N 6.915 128.173 121.223 0.059 0.000 2.331 165 L HA 0.606 4.945 4.340 -0.002 0.000 0.275 165 L C -1.970 174.879 176.870 -0.035 0.000 1.022 165 L CA -2.456 52.416 54.840 0.052 0.000 0.812 165 L CB 1.871 44.050 42.059 0.199 0.000 1.257 165 L HN 0.642 nan 8.230 nan 0.000 0.435 166 P HA 0.218 nan 4.420 nan 0.000 0.276 166 P C -2.730 174.349 177.300 -0.369 0.000 1.252 166 P CA -1.907 61.002 63.100 -0.318 0.000 0.802 166 P CB -0.068 31.213 31.700 -0.698 0.000 1.035 167 P HA 0.112 nan 4.420 nan 0.000 0.271 167 P C -0.947 175.988 177.300 -0.608 0.000 1.216 167 P CA 0.494 63.406 63.100 -0.314 0.000 0.771 167 P CB 0.105 31.652 31.700 -0.254 0.000 0.864 168 Y N 1.324 121.438 120.300 -0.310 0.000 2.453 168 Y HA 0.407 4.956 4.550 -0.002 0.000 0.326 168 Y C 1.085 176.557 175.900 -0.715 0.000 1.186 168 Y CA -0.407 57.433 58.100 -0.432 0.000 1.200 168 Y CB 0.895 38.940 38.460 -0.693 0.000 1.247 168 Y HN 0.245 nan 8.280 nan 0.000 0.482 169 F N -0.925 119.105 119.950 0.134 0.000 2.856 169 F HA 0.238 4.764 4.527 -0.001 0.000 0.338 169 F C -0.404 175.431 175.800 0.057 0.000 1.100 169 F CA -0.547 57.526 58.000 0.122 0.000 1.150 169 F CB 0.825 39.878 39.000 0.088 0.000 1.101 169 F HN 0.373 nan 8.300 nan 0.000 0.548 170 D N 0.398 120.846 120.400 0.079 0.000 2.593 170 D HA 0.372 5.011 4.640 -0.002 0.000 0.251 170 D C 1.044 177.308 176.300 -0.059 0.000 1.140 170 D CA -0.230 53.716 54.000 -0.090 0.000 0.855 170 D CB 1.313 41.808 40.800 -0.508 0.000 1.267 170 D HN -0.084 nan 8.370 nan 0.000 0.532 171 L N 2.807 124.073 121.223 0.071 0.000 2.081 171 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 171 L C 2.004 178.914 176.870 0.067 0.000 1.080 171 L CA 0.937 55.877 54.840 0.166 0.000 0.754 171 L CB -0.361 41.752 42.059 0.090 0.000 0.893 171 L HN 0.478 nan 8.230 nan 0.000 0.433 172 V N -0.785 119.105 119.914 -0.040 0.000 2.594 172 V HA -0.288 3.831 4.120 -0.002 0.000 0.253 172 V C 2.242 178.304 176.094 -0.054 0.000 1.069 172 V CA 1.585 63.854 62.300 -0.051 0.000 1.082 172 V CB -0.839 30.952 31.823 -0.052 0.000 0.680 172 V HN 0.513 nan 8.190 nan 0.000 0.469 173 H N -1.365 117.597 119.070 -0.180 0.000 2.353 173 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 173 H C 2.274 177.246 175.328 -0.593 0.000 1.090 173 H CA 1.660 57.486 56.048 -0.370 0.000 1.327 173 H CB -0.132 29.525 29.762 -0.174 0.000 1.383 173 H HN 0.390 nan 8.280 nan 0.000 0.508 174 F N 1.324 121.121 119.950 -0.255 0.000 2.126 174 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 174 F C 2.194 177.830 175.800 -0.274 0.000 1.096 174 F CA 1.188 58.931 58.000 -0.429 0.000 1.255 174 F CB -0.289 38.433 39.000 -0.464 0.000 0.997 174 F HN 0.183 nan 8.300 nan 0.000 0.479 175 D N 0.095 120.478 120.400 -0.029 0.000 2.117 175 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 175 D C 2.511 178.750 176.300 -0.101 0.000 0.982 175 D CA 1.190 55.164 54.000 -0.043 0.000 0.828 175 D CB -0.384 40.393 40.800 -0.039 0.000 0.967 175 D HN 0.260 nan 8.370 nan 0.000 0.464 176 I N 0.564 121.003 120.570 -0.218 0.000 2.286 176 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 176 I C 2.419 178.357 176.117 -0.298 0.000 1.115 176 I CA 0.725 61.830 61.300 -0.325 0.000 1.392 176 I CB -0.020 37.622 38.000 -0.596 0.000 1.065 176 I HN -0.024 nan 8.210 nan 0.000 0.418 177 M N -0.048 119.379 119.600 -0.289 0.000 2.193 177 M HA -0.049 4.430 4.480 -0.002 0.000 0.265 177 M C 2.624 178.998 176.300 0.122 0.000 1.071 177 M CA 1.613 56.870 55.300 -0.072 0.000 1.140 177 M CB -1.126 31.466 32.600 -0.012 0.000 1.369 177 M HN 0.254 nan 8.290 nan 0.000 0.423 178 A N -0.116 122.828 122.820 0.208 0.000 1.908 178 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 178 A C 2.134 179.752 177.584 0.056 0.000 1.181 178 A CA 1.978 54.133 52.037 0.196 0.000 0.627 178 A CB -0.825 18.291 19.000 0.194 0.000 0.818 178 A HN 0.580 nan 8.150 nan 0.000 0.445 179 E N -0.387 119.813 120.200 -0.001 0.000 2.150 179 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 179 E C 1.889 178.453 176.600 -0.061 0.000 0.985 179 E CA 1.087 57.461 56.400 -0.044 0.000 0.814 179 E CB -0.165 29.500 29.700 -0.059 0.000 0.752 179 E HN 0.726 nan 8.360 nan 0.000 0.466 180 I N 0.731 121.292 120.570 -0.015 0.000 2.163 180 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 180 I C 2.414 178.572 176.117 0.069 0.000 1.081 180 I CA 0.828 62.152 61.300 0.039 0.000 1.353 180 I CB -0.241 37.841 38.000 0.137 0.000 1.054 180 I HN 0.129 nan 8.210 nan 0.000 0.407 181 L N 0.529 121.823 121.223 0.118 0.000 2.131 181 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 181 L C 2.097 178.987 176.870 0.033 0.000 1.092 181 L CA 1.058 55.995 54.840 0.162 0.000 0.759 181 L CB -0.779 41.330 42.059 0.083 0.000 0.903 181 L HN 0.323 nan 8.230 nan 0.000 0.435 182 N N 0.522 119.188 118.700 -0.057 0.000 2.381 182 N HA -0.168 4.571 4.740 -0.002 0.000 0.182 182 N C 1.730 177.102 175.510 -0.231 0.000 1.025 182 N CA 0.863 53.849 53.050 -0.108 0.000 0.888 182 N CB -0.101 38.338 38.487 -0.079 0.000 0.965 182 N HN 0.587 nan 8.380 nan 0.000 0.438 183 Q N -0.875 118.669 119.800 -0.426 0.000 2.482 183 Q HA 0.044 4.383 4.340 -0.002 0.000 0.209 183 Q C -0.559 174.971 176.000 -0.783 0.000 0.961 183 Q CA 0.506 55.934 55.803 -0.625 0.000 0.945 183 Q CB -0.070 28.238 28.738 -0.717 0.000 1.012 183 Q HN 0.089 nan 8.270 nan 0.000 0.515 184 F N 1.121 120.906 119.950 -0.274 0.000 2.579 184 F HA 0.414 4.940 4.527 -0.002 0.000 0.324 184 F C -2.154 173.318 175.800 -0.548 0.000 1.058 184 F CA -3.270 54.397 58.000 -0.555 0.000 0.944 184 F CB 1.278 39.760 39.000 -0.864 0.000 1.245 184 F HN -0.183 nan 8.300 nan 0.000 0.477 185 P HA 0.129 nan 4.420 nan 0.000 0.226 185 P C -0.332 176.866 177.300 -0.170 0.000 1.758 185 P CA 0.307 63.257 63.100 -0.250 0.000 0.896 185 P CB -0.166 31.451 31.700 -0.137 0.000 1.784 186 L N 0.282 121.399 121.223 -0.178 0.000 2.490 186 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 186 L C 1.845 178.731 176.870 0.028 0.000 1.201 186 L CA 0.371 55.227 54.840 0.026 0.000 0.869 186 L CB 0.240 42.315 42.059 0.025 0.000 1.123 186 L HN 0.046 nan 8.230 nan 0.000 0.484 187 T N 1.996 116.583 114.554 0.056 0.000 2.937 187 T HA 0.011 4.360 4.350 -0.002 0.000 0.260 187 T C -0.521 174.266 174.700 0.144 0.000 1.051 187 T CA 1.026 63.160 62.100 0.057 0.000 1.141 187 T CB -0.002 68.928 68.868 0.103 0.000 0.879 187 T HN 0.617 nan 8.240 nan 0.000 0.459 188 Y N -2.145 118.200 120.300 0.075 0.000 2.702 188 Y HA 0.642 5.191 4.550 -0.002 0.000 0.336 188 Y C -1.972 173.999 175.900 0.118 0.000 1.203 188 Y CA -1.745 56.436 58.100 0.134 0.000 1.072 188 Y CB 0.848 39.505 38.460 0.330 0.000 1.327 188 Y HN -0.287 nan 8.280 nan 0.000 0.456 189 V N 2.735 122.838 119.914 0.316 0.000 2.495 189 V HA 0.427 4.546 4.120 -0.002 0.000 0.298 189 V C -1.001 175.299 176.094 0.343 0.000 1.031 189 V CA -0.773 61.617 62.300 0.150 0.000 0.871 189 V CB 1.726 33.483 31.823 -0.111 0.000 0.988 189 V HN 0.760 nan 8.190 nan 0.000 0.432 190 N N 2.906 121.785 118.700 0.297 0.000 2.546 190 N HA 0.331 5.070 4.740 -0.002 0.000 0.238 190 N C -0.874 174.728 175.510 0.153 0.000 0.984 190 N CA -0.041 53.154 53.050 0.241 0.000 0.935 190 N CB 1.440 40.094 38.487 0.279 0.000 1.122 190 N HN 0.597 nan 8.380 nan 0.000 0.510 191 S N 1.881 117.675 115.700 0.156 0.000 2.449 191 S HA 0.602 5.071 4.470 -0.002 0.000 0.310 191 S C -0.123 174.551 174.600 0.124 0.000 1.096 191 S CA -0.681 57.635 58.200 0.193 0.000 1.095 191 S CB 1.087 64.494 63.200 0.345 0.000 1.007 191 S HN 0.426 nan 8.310 nan 0.000 0.474 192 V N 1.387 121.366 119.914 0.109 0.000 3.130 192 V HA 0.679 4.798 4.120 -0.002 0.000 0.310 192 V C -0.239 175.896 176.094 0.069 0.000 1.158 192 V CA -1.151 61.212 62.300 0.104 0.000 1.029 192 V CB 1.857 33.743 31.823 0.106 0.000 1.057 192 V HN 0.657 nan 8.190 nan 0.000 0.436 193 N N 0.934 119.660 118.700 0.043 0.000 2.347 193 N HA 0.284 5.023 4.740 -0.002 0.000 0.253 193 N C 0.362 175.901 175.510 0.047 0.000 1.274 193 N CA 0.097 53.166 53.050 0.031 0.000 0.941 193 N CB 1.260 39.743 38.487 -0.006 0.000 1.200 193 N HN 0.935 nan 8.380 nan 0.000 0.514 194 S N 0.442 116.172 115.700 0.051 0.000 2.554 194 S HA 0.009 4.478 4.470 -0.002 0.000 0.290 194 S C 0.645 175.302 174.600 0.095 0.000 1.309 194 S CA -0.115 58.127 58.200 0.071 0.000 1.047 194 S CB 0.009 63.243 63.200 0.057 0.000 0.828 194 S HN 0.330 nan 8.310 nan 0.000 0.509 195 I N 2.925 123.570 120.570 0.125 0.000 2.576 195 I HA 0.049 4.218 4.170 -0.002 0.000 0.288 195 I C 1.368 177.555 176.117 0.117 0.000 1.126 195 I CA -0.129 61.273 61.300 0.171 0.000 1.362 195 I CB -0.465 37.638 38.000 0.172 0.000 1.419 195 I HN 0.662 nan 8.210 nan 0.000 0.533 196 G N 5.156 114.044 108.800 0.146 0.000 2.491 196 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.242 196 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.242 196 G C 0.560 175.528 174.900 0.113 0.000 1.266 196 G CA -0.312 44.860 45.100 0.120 0.000 0.844 196 G HN 0.843 nan 8.290 nan 0.000 0.571 197 N N -0.390 118.383 118.700 0.123 0.000 2.714 197 N HA -0.149 4.590 4.740 -0.002 0.000 0.252 197 N C 0.871 176.475 175.510 0.156 0.000 1.014 197 N CA 1.127 54.300 53.050 0.204 0.000 0.735 197 N CB -0.984 37.644 38.487 0.236 0.000 0.924 197 N HN 0.921 nan 8.380 nan 0.000 0.540 198 G N -0.509 108.300 108.800 0.015 0.000 2.588 198 G HA2 0.586 4.545 3.960 -0.002 0.000 0.281 198 G HA3 0.586 4.545 3.960 -0.002 0.000 0.281 198 G C -0.271 174.479 174.900 -0.249 0.000 1.236 198 G CA -0.397 44.635 45.100 -0.114 0.000 0.969 198 G HN 0.206 nan 8.290 nan 0.000 0.504 199 L N -0.743 120.297 121.223 -0.306 0.000 2.408 199 L HA 0.773 5.111 4.340 -0.002 0.000 0.268 199 L C -1.553 175.236 176.870 -0.136 0.000 0.986 199 L CA -1.062 53.561 54.840 -0.362 0.000 0.820 199 L CB 1.920 43.626 42.059 -0.588 0.000 1.303 199 L HN 0.454 nan 8.230 nan 0.000 0.411 200 F N 4.934 124.756 119.950 -0.213 0.000 2.546 200 F HA 0.763 5.290 4.527 -0.000 0.000 0.320 200 F C -0.983 174.749 175.800 -0.112 0.000 1.076 200 F CA -0.611 57.307 58.000 -0.137 0.000 0.928 200 F CB 1.536 40.478 39.000 -0.097 0.000 1.189 200 F HN 0.314 nan 8.300 nan 0.000 0.465 201 I N 4.041 124.221 120.570 -0.650 0.000 2.533 201 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 201 I C -1.319 174.555 176.117 -0.406 0.000 1.056 201 I CA -0.896 60.175 61.300 -0.382 0.000 1.057 201 I CB 1.855 39.654 38.000 -0.335 0.000 1.240 201 I HN 0.443 nan 8.210 nan 0.000 0.423 202 D N 8.781 129.125 120.400 -0.093 0.000 2.325 202 D HA 0.188 4.827 4.640 -0.002 0.000 0.251 202 D C -1.590 174.672 176.300 -0.063 0.000 1.196 202 D CA -2.063 51.925 54.000 -0.019 0.000 0.866 202 D CB 1.597 42.427 40.800 0.050 0.000 1.101 202 D HN 0.228 nan 8.370 nan 0.000 0.476 203 P HA -0.049 nan 4.420 nan 0.000 0.224 203 P C 1.042 178.321 177.300 -0.035 0.000 1.157 203 P CA 0.495 63.553 63.100 -0.070 0.000 0.799 203 P CB 0.732 32.384 31.700 -0.080 0.000 0.809 204 E N 1.104 121.294 120.200 -0.016 0.000 2.047 204 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 204 E C 2.066 178.663 176.600 -0.005 0.000 0.987 204 E CA 1.458 57.854 56.400 -0.007 0.000 0.799 204 E CB -0.967 28.735 29.700 0.003 0.000 0.752 204 E HN 0.102 nan 8.360 nan 0.000 0.449 205 A N 0.139 122.958 122.820 -0.001 0.000 2.208 205 A HA 0.018 4.337 4.320 -0.002 0.000 0.209 205 A C 0.131 177.711 177.584 -0.006 0.000 1.161 205 A CA 0.779 52.817 52.037 0.001 0.000 0.782 205 A CB -0.369 18.637 19.000 0.011 0.000 0.816 205 A HN 0.359 nan 8.150 nan 0.000 0.477 206 E N -0.020 120.170 120.200 -0.018 0.000 2.389 206 E HA -0.160 4.189 4.350 -0.002 0.000 0.243 206 E C -0.525 176.061 176.600 -0.023 0.000 1.154 206 E CA 0.493 56.877 56.400 -0.027 0.000 0.723 206 E CB -2.241 27.446 29.700 -0.020 0.000 1.261 206 E HN 0.690 nan 8.360 nan 0.000 0.390 207 S N -1.234 114.454 115.700 -0.021 0.000 2.564 207 S HA 0.639 5.108 4.470 -0.002 0.000 0.274 207 S C 0.308 174.903 174.600 -0.009 0.000 1.124 207 S CA -0.689 57.506 58.200 -0.008 0.000 0.869 207 S CB 2.032 65.238 63.200 0.009 0.000 1.105 207 S HN 0.494 nan 8.310 nan 0.000 0.472 208 V N 0.203 120.115 119.914 -0.003 0.000 3.178 208 V HA 0.288 4.407 4.120 -0.002 0.000 0.306 208 V C 1.138 177.260 176.094 0.047 0.000 1.107 208 V CA 0.380 62.687 62.300 0.011 0.000 1.195 208 V CB 0.231 32.063 31.823 0.016 0.000 0.993 208 V HN 1.314 nan 8.190 nan 0.000 0.493 209 V N 1.386 121.345 119.914 0.076 0.000 3.578 209 V HA 0.448 4.567 4.120 -0.002 0.000 0.290 209 V C 0.603 176.719 176.094 0.037 0.000 1.376 209 V CA 0.640 62.986 62.300 0.075 0.000 1.083 209 V CB -1.003 30.896 31.823 0.126 0.000 0.911 209 V HN 0.933 nan 8.190 nan 0.000 0.433 210 I N -2.828 117.763 120.570 0.035 0.000 2.689 210 I HA 0.601 4.770 4.170 -0.002 0.000 0.299 210 I C 0.912 177.057 176.117 0.047 0.000 1.059 210 I CA -0.937 60.384 61.300 0.034 0.000 1.055 210 I CB 2.365 40.380 38.000 0.025 0.000 1.243 210 I HN -0.059 nan 8.210 nan 0.000 0.425 211 K N 2.852 123.280 120.400 0.046 0.000 2.076 211 K HA 0.247 4.566 4.320 -0.002 0.000 0.204 211 K C -1.543 175.089 176.600 0.053 0.000 1.051 211 K CA 0.402 56.717 56.287 0.046 0.000 0.949 211 K CB -0.874 31.649 32.500 0.038 0.000 0.726 211 K HN 0.561 nan 8.250 nan 0.000 0.443 212 P HA 0.018 nan 4.420 nan 0.000 0.269 212 P C -1.112 176.235 177.300 0.078 0.000 1.209 212 P CA 0.417 63.550 63.100 0.056 0.000 0.776 212 P CB 0.596 32.328 31.700 0.053 0.000 0.876 213 K N 1.438 121.876 120.400 0.062 0.000 3.035 213 K HA -0.253 4.066 4.320 -0.002 0.000 0.262 213 K C -0.262 176.432 176.600 0.156 0.000 1.024 213 K CA 0.786 57.112 56.287 0.065 0.000 0.748 213 K CB -1.698 30.848 32.500 0.077 0.000 1.247 213 K HN 0.611 nan 8.250 nan 0.000 0.482 214 D N -1.833 118.652 120.400 0.142 0.000 2.911 214 D HA -0.235 4.404 4.640 -0.002 0.000 0.227 214 D C 0.877 177.349 176.300 0.287 0.000 1.164 214 D CA 1.854 55.973 54.000 0.198 0.000 0.782 214 D CB -1.317 39.599 40.800 0.194 0.000 1.094 214 D HN 0.867 nan 8.370 nan 0.000 0.425 215 G N -1.056 107.868 108.800 0.207 0.000 2.194 215 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.236 215 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.236 215 G C 0.182 175.111 174.900 0.049 0.000 0.987 215 G CA -0.024 45.134 45.100 0.096 0.000 0.635 215 G HN 0.316 nan 8.290 nan 0.000 0.520 216 F N 1.860 121.814 119.950 0.006 0.000 2.506 216 F HA 0.541 5.067 4.527 -0.002 0.000 0.371 216 F C 1.145 176.946 175.800 0.001 0.000 1.078 216 F CA 0.766 58.767 58.000 0.001 0.000 1.195 216 F CB 1.400 40.399 39.000 -0.001 0.000 1.099 216 F HN 0.352 nan 8.300 nan 0.000 0.548 217 G N 1.449 110.308 108.800 0.099 0.000 2.692 217 G HA2 0.518 4.477 3.960 -0.002 0.000 0.291 217 G HA3 0.518 4.477 3.960 -0.002 0.000 0.291 217 G C -0.673 174.247 174.900 0.033 0.000 1.423 217 G CA -0.716 44.421 45.100 0.062 0.000 0.843 217 G HN 0.833 nan 8.290 nan 0.000 0.486 218 G N -0.323 108.499 108.800 0.037 0.000 2.441 218 G HA2 0.443 4.402 3.960 -0.002 0.000 0.243 218 G HA3 0.443 4.402 3.960 -0.002 0.000 0.243 218 G C -0.079 174.824 174.900 0.006 0.000 1.281 218 G CA -0.172 44.947 45.100 0.033 0.000 0.854 218 G HN 0.456 nan 8.290 nan 0.000 0.560 219 I N 1.569 122.144 120.570 0.008 0.000 2.412 219 I HA 0.612 4.781 4.170 -0.002 0.000 0.296 219 I C 0.793 176.948 176.117 0.064 0.000 0.987 219 I CA -0.359 60.934 61.300 -0.013 0.000 1.180 219 I CB 1.021 38.951 38.000 -0.116 0.000 1.340 219 I HN 0.594 nan 8.210 nan 0.000 0.455 220 G N 2.157 111.019 108.800 0.103 0.000 2.798 220 G HA2 0.745 4.704 3.960 -0.002 0.000 0.286 220 G HA3 0.745 4.704 3.960 -0.002 0.000 0.286 220 G C -0.303 174.706 174.900 0.182 0.000 1.389 220 G CA -0.203 44.978 45.100 0.135 0.000 0.894 220 G HN 1.045 nan 8.290 nan 0.000 0.488 221 G N -0.966 107.918 108.800 0.141 0.000 2.508 221 G HA2 0.298 4.257 3.960 -0.002 0.000 0.220 221 G HA3 0.298 4.257 3.960 -0.002 0.000 0.220 221 G C 1.342 176.301 174.900 0.097 0.000 1.287 221 G CA 1.004 46.163 45.100 0.097 0.000 0.916 221 G HN 1.966 nan 8.290 nan 0.000 0.574 222 A N -1.540 121.287 122.820 0.012 0.000 1.940 222 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 222 A C 2.089 179.707 177.584 0.056 0.000 1.176 222 A CA 2.673 54.708 52.037 -0.004 0.000 0.631 222 A CB -0.678 18.272 19.000 -0.083 0.000 0.814 222 A HN 1.154 nan 8.150 nan 0.000 0.446 223 Y N 0.270 120.596 120.300 0.044 0.000 2.133 223 Y HA -0.266 4.283 4.550 -0.002 0.000 0.279 223 Y C 2.104 178.050 175.900 0.076 0.000 1.209 223 Y CA 1.842 59.976 58.100 0.055 0.000 1.152 223 Y CB -0.463 38.028 38.460 0.052 0.000 0.961 223 Y HN 0.587 nan 8.280 nan 0.000 0.512 224 I N -2.965 117.760 120.570 0.258 0.000 4.018 224 I HA 0.184 4.353 4.170 -0.002 0.000 0.337 224 I C 1.889 178.107 176.117 0.168 0.000 1.327 224 I CA 0.231 61.657 61.300 0.210 0.000 1.100 224 I CB -0.075 38.043 38.000 0.197 0.000 1.025 224 I HN -0.084 nan 8.210 nan 0.000 0.396 225 K N 2.143 122.624 120.400 0.134 0.000 2.057 225 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 225 K C -0.572 176.072 176.600 0.073 0.000 1.049 225 K CA 1.794 58.136 56.287 0.091 0.000 0.931 225 K CB -0.801 31.724 32.500 0.041 0.000 0.714 225 K HN 0.284 nan 8.250 nan 0.000 0.440 226 P HA -0.114 nan 4.420 nan 0.000 0.215 226 P C 0.844 178.209 177.300 0.109 0.000 1.153 226 P CA 1.509 64.659 63.100 0.084 0.000 0.853 226 P CB 0.035 31.794 31.700 0.099 0.000 0.788 227 T N -1.074 113.571 114.554 0.151 0.000 2.821 227 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 227 T C 1.828 176.604 174.700 0.127 0.000 1.046 227 T CA 1.488 63.677 62.100 0.149 0.000 1.139 227 T CB -0.759 68.230 68.868 0.201 0.000 0.871 227 T HN 0.040 nan 8.240 nan 0.000 0.454 228 A N 1.302 124.214 122.820 0.153 0.000 1.872 228 A HA 0.090 4.409 4.320 -0.002 0.000 0.214 228 A C 2.274 179.996 177.584 0.230 0.000 1.187 228 A CA 0.960 53.127 52.037 0.217 0.000 0.614 228 A CB -0.828 18.351 19.000 0.297 0.000 0.826 228 A HN 0.442 nan 8.150 nan 0.000 0.442 229 L N -0.524 120.764 121.223 0.109 0.000 2.013 229 L HA -0.276 4.063 4.340 -0.002 0.000 0.212 229 L C 3.109 180.007 176.870 0.047 0.000 1.073 229 L CA 1.335 56.189 54.840 0.025 0.000 0.753 229 L CB -0.645 41.369 42.059 -0.075 0.000 0.890 229 L HN 0.457 nan 8.230 nan 0.000 0.432 230 A N -0.143 122.707 122.820 0.049 0.000 1.902 230 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 230 A C 2.103 179.653 177.584 -0.056 0.000 1.181 230 A CA 1.885 53.926 52.037 0.007 0.000 0.623 230 A CB -0.640 18.398 19.000 0.063 0.000 0.818 230 A HN 0.491 nan 8.150 nan 0.000 0.443 231 N N -0.077 118.679 118.700 0.093 0.000 2.188 231 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 231 N C 1.771 177.404 175.510 0.206 0.000 1.018 231 N CA 1.539 54.711 53.050 0.202 0.000 0.858 231 N CB -0.168 38.552 38.487 0.387 0.000 0.989 231 N HN 0.288 nan 8.380 nan 0.000 0.426 232 V N 1.589 121.628 119.914 0.208 0.000 2.261 232 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 232 V C 2.521 178.697 176.094 0.137 0.000 1.047 232 V CA 1.519 63.950 62.300 0.219 0.000 1.015 232 V CB -0.408 31.550 31.823 0.226 0.000 0.642 232 V HN 0.189 nan 8.190 nan 0.000 0.446 233 R N 0.869 121.386 120.500 0.028 0.000 2.083 233 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 233 R C 2.138 178.399 176.300 -0.066 0.000 1.137 233 R CA 2.034 58.129 56.100 -0.009 0.000 0.951 233 R CB -0.977 29.289 30.300 -0.057 0.000 0.851 233 R HN 0.463 nan 8.270 nan 0.000 0.434 234 A N -0.819 121.808 122.820 -0.322 0.000 1.930 234 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 234 A C 1.999 179.304 177.584 -0.465 0.000 1.175 234 A CA 1.240 52.898 52.037 -0.632 0.000 0.627 234 A CB -0.656 17.407 19.000 -1.562 0.000 0.815 234 A HN 0.365 nan 8.150 nan 0.000 0.443 235 F N -1.944 117.898 119.950 -0.179 0.000 2.259 235 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 235 F C 2.081 177.917 175.800 0.061 0.000 1.088 235 F CA 0.787 58.799 58.000 0.020 0.000 1.358 235 F CB -0.832 38.253 39.000 0.142 0.000 1.040 235 F HN 0.428 nan 8.300 nan 0.000 0.505 236 Y N 1.253 121.634 120.300 0.136 0.000 2.207 236 Y HA -0.264 4.285 4.550 -0.002 0.000 0.287 236 Y C 2.595 178.515 175.900 0.032 0.000 1.156 236 Y CA 2.062 60.207 58.100 0.076 0.000 1.182 236 Y CB -0.786 37.684 38.460 0.018 0.000 0.979 236 Y HN 0.096 nan 8.280 nan 0.000 0.521 237 T N -2.834 111.724 114.554 0.006 0.000 3.129 237 T HA 0.161 4.510 4.350 -0.002 0.000 0.251 237 T C 1.476 176.128 174.700 -0.080 0.000 1.117 237 T CA 0.458 62.507 62.100 -0.085 0.000 1.034 237 T CB -0.020 68.831 68.868 -0.028 0.000 0.968 237 T HN 0.327 nan 8.240 nan 0.000 0.526 238 R N -0.414 120.068 120.500 -0.030 0.000 2.412 238 R HA 0.440 4.779 4.340 -0.002 0.000 0.212 238 R C 0.081 176.403 176.300 0.037 0.000 0.878 238 R CA -0.213 55.890 56.100 0.006 0.000 1.022 238 R CB 0.332 30.654 30.300 0.038 0.000 1.265 238 R HN 0.297 nan 8.270 nan 0.000 0.620 239 L N 3.904 125.171 121.223 0.073 0.000 2.367 239 L HA 0.126 4.465 4.340 -0.002 0.000 0.275 239 L C 0.243 177.095 176.870 -0.030 0.000 1.129 239 L CA -0.349 54.523 54.840 0.053 0.000 0.839 239 L CB 0.622 42.737 42.059 0.093 0.000 1.133 239 L HN 0.140 nan 8.230 nan 0.000 0.453 240 K N 5.185 125.566 120.400 -0.031 0.000 2.569 240 K HA -0.038 4.281 4.320 -0.002 0.000 0.280 240 K C -1.784 174.788 176.600 -0.047 0.000 0.984 240 K CA -0.724 55.533 56.287 -0.050 0.000 1.064 240 K CB 0.353 32.822 32.500 -0.051 0.000 0.866 240 K HN 0.330 nan 8.250 nan 0.000 0.492 241 P HA -0.130 nan 4.420 nan 0.000 0.226 241 P C 0.164 177.454 177.300 -0.017 0.000 1.153 241 P CA 1.034 64.108 63.100 -0.042 0.000 0.777 241 P CB 0.244 31.916 31.700 -0.047 0.000 0.794 242 E N 0.504 120.688 120.200 -0.027 0.000 2.118 242 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 242 E C 0.974 177.564 176.600 -0.017 0.000 0.992 242 E CA 0.760 57.142 56.400 -0.030 0.000 0.804 242 E CB -0.686 28.989 29.700 -0.042 0.000 0.741 242 E HN 0.390 nan 8.360 nan 0.000 0.458 243 I N 2.138 122.710 120.570 0.003 0.000 2.291 243 I HA 0.070 4.239 4.170 -0.002 0.000 0.292 243 I C 0.385 176.560 176.117 0.098 0.000 1.064 243 I CA -0.317 61.008 61.300 0.040 0.000 1.269 243 I CB 0.456 38.475 38.000 0.032 0.000 1.418 243 I HN 0.033 nan 8.210 nan 0.000 0.485 244 Q N 5.403 125.281 119.800 0.131 0.000 2.189 244 Q HA 0.648 4.987 4.340 -0.002 0.000 0.193 244 Q C -0.614 175.611 176.000 0.375 0.000 1.034 244 Q CA -0.612 55.337 55.803 0.243 0.000 1.062 244 Q CB 1.865 30.723 28.738 0.199 0.000 1.118 244 Q HN 0.536 nan 8.270 nan 0.000 0.569 245 I N 0.779 121.599 120.570 0.417 0.000 2.533 245 I HA 0.357 4.526 4.170 -0.002 0.000 0.290 245 I C -0.971 175.250 176.117 0.172 0.000 1.056 245 I CA -0.521 60.969 61.300 0.316 0.000 1.057 245 I CB 1.812 39.981 38.000 0.281 0.000 1.240 245 I HN 0.386 nan 8.210 nan 0.000 0.423 246 I N 4.582 125.192 120.570 0.067 0.000 2.359 246 I HA 0.388 4.557 4.170 -0.002 0.000 0.294 246 I C 0.686 176.737 176.117 -0.111 0.000 0.987 246 I CA -0.461 60.736 61.300 -0.171 0.000 1.225 246 I CB 1.578 39.400 38.000 -0.296 0.000 1.366 246 I HN 0.623 nan 8.210 nan 0.000 0.466 247 G N 4.003 112.663 108.800 -0.234 0.000 2.320 247 G HA2 0.543 4.502 3.960 -0.002 0.000 0.300 247 G HA3 0.543 4.502 3.960 -0.002 0.000 0.300 247 G C -0.485 174.129 174.900 -0.477 0.000 1.126 247 G CA -0.080 44.772 45.100 -0.413 0.000 0.896 247 G HN 0.556 nan 8.290 nan 0.000 0.436 248 T N 0.282 114.650 114.554 -0.310 0.000 2.921 248 T HA 0.753 5.102 4.350 -0.002 0.000 0.297 248 T C -0.035 174.678 174.700 0.022 0.000 1.013 248 T CA 0.074 62.086 62.100 -0.147 0.000 0.990 248 T CB 1.876 70.716 68.868 -0.047 0.000 1.023 248 T HN 1.529 nan 8.240 nan 0.000 0.447 249 G N 0.550 109.431 108.800 0.136 0.000 2.414 249 G HA2 0.461 4.420 3.960 -0.002 0.000 0.213 249 G HA3 0.461 4.420 3.960 -0.002 0.000 0.213 249 G C 0.469 175.533 174.900 0.273 0.000 1.444 249 G CA 0.023 45.248 45.100 0.209 0.000 1.076 249 G HN 1.447 nan 8.290 nan 0.000 0.638 250 G N 0.366 109.274 108.800 0.180 0.000 2.176 250 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.252 250 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.252 250 G C 0.473 175.458 174.900 0.141 0.000 1.024 250 G CA 0.449 45.633 45.100 0.140 0.000 0.755 250 G HN 1.412 nan 8.290 nan 0.000 0.507 251 I N 0.127 120.802 120.570 0.175 0.000 2.352 251 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 251 I C 1.158 177.327 176.117 0.087 0.000 1.036 251 I CA 0.269 61.674 61.300 0.175 0.000 1.336 251 I CB 1.382 39.532 38.000 0.250 0.000 1.407 251 I HN 0.343 nan 8.210 nan 0.000 0.497 252 E N 3.389 123.625 120.200 0.059 0.000 2.550 252 E HA 0.037 4.386 4.350 -0.002 0.000 0.206 252 E C 0.170 176.757 176.600 -0.022 0.000 0.845 252 E CA 0.185 56.583 56.400 -0.003 0.000 1.461 252 E CB 0.839 30.536 29.700 -0.006 0.000 1.452 252 E HN 0.736 nan 8.360 nan 0.000 0.780 253 T N -3.464 111.100 114.554 0.017 0.000 2.926 253 T HA 0.525 4.874 4.350 -0.002 0.000 0.289 253 T C 1.190 175.927 174.700 0.061 0.000 1.054 253 T CA -0.228 61.876 62.100 0.007 0.000 1.015 253 T CB 1.348 70.219 68.868 0.005 0.000 1.167 253 T HN -0.005 nan 8.240 nan 0.000 0.526 254 G N -0.557 108.273 108.800 0.051 0.000 2.432 254 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 254 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 254 G C 1.277 176.272 174.900 0.159 0.000 1.135 254 G CA 1.067 46.242 45.100 0.125 0.000 0.767 254 G HN 0.849 nan 8.290 nan 0.000 0.550 255 Q N 0.143 119.994 119.800 0.085 0.000 2.084 255 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 255 Q C 1.992 178.093 176.000 0.167 0.000 0.978 255 Q CA 1.653 57.515 55.803 0.099 0.000 0.844 255 Q CB -0.077 28.678 28.738 0.028 0.000 0.898 255 Q HN 0.371 nan 8.270 nan 0.000 0.426 256 D N 0.242 120.720 120.400 0.129 0.000 2.104 256 D HA -0.180 4.459 4.640 -0.002 0.000 0.194 256 D C 1.756 178.175 176.300 0.197 0.000 0.994 256 D CA 1.447 55.519 54.000 0.120 0.000 0.830 256 D CB -0.374 40.495 40.800 0.115 0.000 0.959 256 D HN 0.410 nan 8.370 nan 0.000 0.452 257 A N 0.727 123.727 122.820 0.299 0.000 1.883 257 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 257 A C 2.159 179.947 177.584 0.339 0.000 1.186 257 A CA 1.276 53.540 52.037 0.378 0.000 0.624 257 A CB -1.152 18.192 19.000 0.574 0.000 0.822 257 A HN 0.236 nan 8.150 nan 0.000 0.444 258 F N 0.947 121.004 119.950 0.178 0.000 2.126 258 F HA -0.195 4.330 4.527 -0.002 0.000 0.299 258 F C 2.205 178.085 175.800 0.133 0.000 1.096 258 F CA 2.275 60.363 58.000 0.146 0.000 1.255 258 F CB -0.260 38.739 39.000 -0.001 0.000 0.997 258 F HN 0.397 nan 8.300 nan 0.000 0.479 259 E N -1.219 119.059 120.200 0.129 0.000 2.072 259 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 259 E C 2.168 178.718 176.600 -0.083 0.000 0.985 259 E CA 1.275 57.657 56.400 -0.030 0.000 0.801 259 E CB -0.380 29.300 29.700 -0.032 0.000 0.750 259 E HN 0.477 nan 8.360 nan 0.000 0.452 260 H N 0.465 119.542 119.070 0.012 0.000 2.353 260 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 260 H C 2.270 177.550 175.328 -0.079 0.000 1.090 260 H CA 1.075 57.111 56.048 -0.020 0.000 1.327 260 H CB -0.126 29.642 29.762 0.009 0.000 1.383 260 H HN 0.151 nan 8.280 nan 0.000 0.508 261 L N -0.304 120.964 121.223 0.075 0.000 2.056 261 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 261 L C 2.505 179.259 176.870 -0.193 0.000 1.078 261 L CA 0.392 55.228 54.840 -0.007 0.000 0.749 261 L CB -0.305 41.831 42.059 0.127 0.000 0.901 261 L HN 0.135 nan 8.230 nan 0.000 0.433 262 L N -0.769 120.340 121.223 -0.190 0.000 2.131 262 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 262 L C 2.399 179.076 176.870 -0.323 0.000 1.092 262 L CA 1.521 56.204 54.840 -0.261 0.000 0.759 262 L CB -0.545 41.340 42.059 -0.291 0.000 0.903 262 L HN 0.309 nan 8.230 nan 0.000 0.435 263 C N -0.711 118.426 119.300 -0.271 0.000 2.446 263 C HA 0.330 4.789 4.460 -0.002 0.000 0.279 263 C C 1.814 176.475 174.990 -0.549 0.000 1.366 263 C CA 0.671 59.527 59.018 -0.271 0.000 1.763 263 C CB -1.055 26.621 27.740 -0.106 0.000 1.929 263 C HN 0.813 nan 8.230 nan 0.000 0.509 264 G N -0.878 107.486 108.800 -0.726 0.000 2.200 264 G HA2 0.176 4.135 3.960 -0.002 0.000 0.145 264 G HA3 0.176 4.135 3.960 -0.002 0.000 0.145 264 G C -0.005 174.722 174.900 -0.287 0.000 1.021 264 G CA 0.016 44.364 45.100 -1.252 0.000 0.720 264 G HN 0.728 nan 8.290 nan 0.000 0.494 265 A N 0.000 122.773 122.820 -0.079 0.000 2.425 265 A HA 0.744 5.063 4.320 -0.002 0.000 0.249 265 A C 1.268 178.921 177.584 0.116 0.000 1.084 265 A CA 1.356 53.426 52.037 0.054 0.000 0.781 265 A CB 0.647 19.633 19.000 -0.023 0.000 1.019 265 A HN 0.469 nan 8.150 nan 0.000 0.490 266 T N 1.679 116.258 114.554 0.040 0.000 3.044 266 T HA 0.178 4.527 4.350 -0.002 0.000 0.237 266 T C 0.813 175.340 174.700 -0.288 0.000 1.001 266 T CA 0.418 62.473 62.100 -0.075 0.000 1.160 266 T CB -0.098 68.842 68.868 0.120 0.000 0.889 266 T HN 0.577 nan 8.240 nan 0.000 0.442 267 M N 1.286 120.574 119.600 -0.520 0.000 2.471 267 M HA 0.555 5.033 4.480 -0.002 0.000 0.309 267 M C -0.820 175.195 176.300 -0.475 0.000 1.186 267 M CA -0.779 54.130 55.300 -0.651 0.000 1.008 267 M CB 0.909 32.873 32.600 -1.060 0.000 1.551 267 M HN 0.085 nan 8.290 nan 0.000 0.477 268 L N 1.073 122.029 121.223 -0.444 0.000 2.410 268 L HA 0.475 4.814 4.340 -0.002 0.000 0.270 268 L C -0.615 176.155 176.870 -0.166 0.000 0.983 268 L CA -0.590 54.067 54.840 -0.304 0.000 0.822 268 L CB 2.259 44.137 42.059 -0.301 0.000 1.285 268 L HN 0.618 nan 8.230 nan 0.000 0.409 269 Q N 3.535 123.261 119.800 -0.124 0.000 2.342 269 Q HA 0.657 4.996 4.340 -0.002 0.000 0.267 269 Q C -1.127 174.907 176.000 0.056 0.000 1.038 269 Q CA -0.623 55.164 55.803 -0.027 0.000 0.832 269 Q CB 3.326 32.012 28.738 -0.087 0.000 1.323 269 Q HN 0.504 nan 8.270 nan 0.000 0.448 270 I N 1.497 122.137 120.570 0.117 0.000 2.382 270 I HA 0.364 4.533 4.170 -0.002 0.000 0.286 270 I C 0.488 176.644 176.117 0.065 0.000 1.002 270 I CA -0.334 61.014 61.300 0.081 0.000 1.135 270 I CB 1.563 39.572 38.000 0.014 0.000 1.288 270 I HN 0.823 nan 8.210 nan 0.000 0.448 271 G N 2.953 111.791 108.800 0.064 0.000 2.601 271 G HA2 0.017 3.976 3.960 -0.002 0.000 0.214 271 G HA3 0.017 3.976 3.960 -0.002 0.000 0.214 271 G C 1.046 175.996 174.900 0.084 0.000 2.067 271 G CA 0.469 45.614 45.100 0.075 0.000 0.774 271 G HN 0.437 nan 8.290 nan 0.000 0.729 272 T N 2.011 116.620 114.554 0.092 0.000 2.624 272 T HA -0.275 4.074 4.350 -0.002 0.000 0.266 272 T C 2.609 177.374 174.700 0.108 0.000 1.050 272 T CA 2.621 64.790 62.100 0.115 0.000 1.163 272 T CB -0.607 68.319 68.868 0.098 0.000 0.861 272 T HN 0.468 nan 8.240 nan 0.000 0.443 273 A N 0.557 123.406 122.820 0.050 0.000 1.969 273 A HA 0.054 4.373 4.320 -0.002 0.000 0.218 273 A C 2.239 179.804 177.584 -0.032 0.000 1.169 273 A CA 1.369 53.408 52.037 0.003 0.000 0.635 273 A CB -0.622 18.356 19.000 -0.036 0.000 0.810 273 A HN 0.451 nan 8.150 nan 0.000 0.445 274 L N -0.886 120.307 121.223 -0.050 0.000 2.027 274 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 274 L C 2.312 179.197 176.870 0.025 0.000 1.074 274 L CA 2.593 57.374 54.840 -0.098 0.000 0.745 274 L CB -0.896 41.103 42.059 -0.100 0.000 0.898 274 L HN 0.588 nan 8.230 nan 0.000 0.433 275 H N 0.214 119.273 119.070 -0.018 0.000 2.353 275 H HA -0.208 4.347 4.556 -0.002 0.000 0.298 275 H C 2.069 177.384 175.328 -0.021 0.000 1.103 275 H CA 2.311 58.336 56.048 -0.037 0.000 1.293 275 H CB 0.312 30.015 29.762 -0.098 0.000 1.372 275 H HN 0.429 nan 8.280 nan 0.000 0.501 276 K N -0.084 120.401 120.400 0.142 0.000 2.031 276 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 276 K C 2.216 178.818 176.600 0.003 0.000 1.049 276 K CA 1.321 57.659 56.287 0.085 0.000 0.939 276 K CB 0.112 32.660 32.500 0.081 0.000 0.717 276 K HN 0.331 nan 8.250 nan 0.000 0.438 277 E N -0.463 119.720 120.200 -0.029 0.000 2.307 277 E HA 0.056 4.405 4.350 -0.002 0.000 0.195 277 E C 0.262 176.818 176.600 -0.072 0.000 0.975 277 E CA 0.428 56.792 56.400 -0.061 0.000 0.878 277 E CB 0.594 30.236 29.700 -0.096 0.000 0.845 277 E HN 0.318 nan 8.360 nan 0.000 0.488 278 G N 0.576 109.331 108.800 -0.075 0.000 2.757 278 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.638 278 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.638 278 G C -2.172 172.623 174.900 -0.174 0.000 1.344 278 G CA -0.355 44.698 45.100 -0.079 0.000 0.855 278 G HN 0.063 nan 8.290 nan 0.000 0.537 279 P HA 0.093 nan 4.420 nan 0.000 0.225 279 P C 2.001 179.296 177.300 -0.007 0.000 1.148 279 P CA 2.134 65.177 63.100 -0.094 0.000 0.779 279 P CB -0.046 31.572 31.700 -0.138 0.000 0.780 280 A N -0.261 122.521 122.820 -0.062 0.000 2.131 280 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 280 A C 2.080 179.603 177.584 -0.102 0.000 1.158 280 A CA 0.976 52.983 52.037 -0.049 0.000 0.665 280 A CB -1.681 17.288 19.000 -0.051 0.000 0.795 280 A HN 0.237 nan 8.150 nan 0.000 0.460 281 I N -1.639 118.795 120.570 -0.227 0.000 2.248 281 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 281 I C 2.010 177.906 176.117 -0.367 0.000 1.107 281 I CA 1.681 62.771 61.300 -0.350 0.000 1.373 281 I CB -0.122 37.559 38.000 -0.530 0.000 1.055 281 I HN 0.356 nan 8.210 nan 0.000 0.418 282 F N 0.893 120.745 119.950 -0.164 0.000 2.146 282 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 282 F C 2.227 177.915 175.800 -0.186 0.000 1.096 282 F CA 1.786 59.662 58.000 -0.207 0.000 1.275 282 F CB -0.900 38.031 39.000 -0.115 0.000 1.008 282 F HN 0.169 nan 8.300 nan 0.000 0.480 283 D N 0.006 120.438 120.400 0.054 0.000 2.117 283 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 283 D C 2.396 178.671 176.300 -0.042 0.000 0.987 283 D CA 1.167 55.174 54.000 0.012 0.000 0.829 283 D CB -0.076 40.733 40.800 0.015 0.000 0.961 283 D HN 0.082 nan 8.370 nan 0.000 0.460 284 R N -0.013 120.437 120.500 -0.084 0.000 2.062 284 R HA -0.057 4.282 4.340 -0.002 0.000 0.231 284 R C 2.524 178.750 176.300 -0.124 0.000 1.136 284 R CA 1.182 57.226 56.100 -0.094 0.000 0.948 284 R CB -0.480 29.757 30.300 -0.105 0.000 0.845 284 R HN 0.309 nan 8.270 nan 0.000 0.430 285 I N 0.580 121.016 120.570 -0.224 0.000 2.439 285 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 285 I C 1.953 177.910 176.117 -0.266 0.000 1.139 285 I CA 0.873 61.997 61.300 -0.293 0.000 1.438 285 I CB 0.048 37.755 38.000 -0.488 0.000 1.085 285 I HN 0.290 nan 8.210 nan 0.000 0.427 286 I N 1.096 121.505 120.570 -0.269 0.000 2.118 286 I HA -0.386 3.782 4.170 -0.002 0.000 0.241 286 I C 2.366 178.521 176.117 0.064 0.000 1.070 286 I CA 1.761 63.068 61.300 0.012 0.000 1.327 286 I CB -0.359 37.684 38.000 0.071 0.000 1.034 286 I HN 0.151 nan 8.210 nan 0.000 0.405 287 K N 0.360 120.769 120.400 0.015 0.000 2.147 287 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 287 K C 1.975 178.583 176.600 0.013 0.000 1.049 287 K CA 1.241 57.540 56.287 0.020 0.000 0.936 287 K CB -0.098 32.403 32.500 0.003 0.000 0.722 287 K HN 0.367 nan 8.250 nan 0.000 0.446 288 E N 0.560 120.758 120.200 -0.003 0.000 2.072 288 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 288 E C 1.875 178.491 176.600 0.027 0.000 0.985 288 E CA 0.839 57.236 56.400 -0.004 0.000 0.801 288 E CB -0.033 29.656 29.700 -0.019 0.000 0.750 288 E HN 0.093 nan 8.360 nan 0.000 0.452 289 L N 1.593 122.878 121.223 0.103 0.000 2.093 289 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 289 L C 1.826 178.771 176.870 0.125 0.000 1.085 289 L CA 1.773 56.718 54.840 0.174 0.000 0.755 289 L CB -0.212 42.065 42.059 0.363 0.000 0.904 289 L HN 0.041 nan 8.230 nan 0.000 0.435 290 E N -0.692 119.580 120.200 0.119 0.000 2.077 290 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 290 E C 1.965 178.587 176.600 0.037 0.000 0.989 290 E CA 1.237 57.696 56.400 0.099 0.000 0.800 290 E CB 0.014 29.770 29.700 0.093 0.000 0.746 290 E HN 0.537 nan 8.360 nan 0.000 0.452 291 E N 1.189 121.390 120.200 0.002 0.000 2.150 291 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 291 E C 1.796 178.339 176.600 -0.094 0.000 0.985 291 E CA 0.836 57.213 56.400 -0.038 0.000 0.814 291 E CB -0.163 29.514 29.700 -0.039 0.000 0.752 291 E HN 0.241 nan 8.360 nan 0.000 0.466 292 I N -0.035 120.455 120.570 -0.133 0.000 2.252 292 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 292 I C 2.435 178.377 176.117 -0.292 0.000 1.102 292 I CA 1.118 62.251 61.300 -0.279 0.000 1.385 292 I CB -0.241 37.507 38.000 -0.421 0.000 1.064 292 I HN 0.230 nan 8.210 nan 0.000 0.414 293 M N 0.181 119.698 119.600 -0.137 0.000 2.117 293 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 293 M C 2.007 178.272 176.300 -0.058 0.000 1.065 293 M CA 1.693 56.983 55.300 -0.016 0.000 1.114 293 M CB -0.523 32.196 32.600 0.199 0.000 1.361 293 M HN 0.243 nan 8.290 nan 0.000 0.408 294 N N -0.032 118.644 118.700 -0.040 0.000 2.166 294 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 294 N C 1.726 177.178 175.510 -0.097 0.000 1.019 294 N CA 1.082 54.108 53.050 -0.041 0.000 0.856 294 N CB -0.347 38.129 38.487 -0.018 0.000 0.993 294 N HN 0.372 nan 8.380 nan 0.000 0.426 295 Q N 0.874 120.589 119.800 -0.141 0.000 2.124 295 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 295 Q C 1.316 177.186 176.000 -0.217 0.000 0.977 295 Q CA 1.149 56.856 55.803 -0.159 0.000 0.850 295 Q CB -0.080 28.558 28.738 -0.168 0.000 0.901 295 Q HN 0.373 nan 8.270 nan 0.000 0.429 296 K N -1.002 119.192 120.400 -0.344 0.000 2.444 296 K HA 0.112 4.431 4.320 -0.002 0.000 0.193 296 K C 0.620 176.908 176.600 -0.520 0.000 1.024 296 K CA 0.461 56.430 56.287 -0.531 0.000 1.077 296 K CB 0.414 32.344 32.500 -0.950 0.000 0.833 296 K HN 0.318 nan 8.250 nan 0.000 0.517 297 G N 1.241 109.881 108.800 -0.267 0.000 2.198 297 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 297 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 297 G C -0.669 174.282 174.900 0.084 0.000 1.042 297 G CA -0.100 44.952 45.100 -0.080 0.000 0.791 297 G HN 0.137 nan 8.290 nan 0.000 0.502 298 Y N -0.701 119.646 120.300 0.078 0.000 2.342 298 Y HA 0.577 5.126 4.550 -0.002 0.000 0.334 298 Y C 1.272 177.255 175.900 0.139 0.000 1.067 298 Y CA -1.374 56.813 58.100 0.145 0.000 1.128 298 Y CB 1.574 40.181 38.460 0.244 0.000 1.200 298 Y HN 0.229 nan 8.280 nan 0.000 0.464 299 Q N 0.915 120.898 119.800 0.305 0.000 2.214 299 Q HA 0.190 4.529 4.340 -0.002 0.000 0.229 299 Q C -0.180 175.926 176.000 0.177 0.000 0.835 299 Q CA 0.064 55.984 55.803 0.197 0.000 0.953 299 Q CB 1.028 29.849 28.738 0.139 0.000 1.131 299 Q HN 0.648 nan 8.270 nan 0.000 0.501 300 S N -1.522 114.295 115.700 0.196 0.000 2.570 300 S HA 0.352 4.821 4.470 -0.002 0.000 0.270 300 S C 0.307 174.956 174.600 0.082 0.000 1.149 300 S CA -0.667 57.606 58.200 0.122 0.000 0.837 300 S CB 0.736 63.971 63.200 0.058 0.000 1.124 300 S HN 0.153 nan 8.310 nan 0.000 0.465 301 I N 1.987 122.530 120.570 -0.045 0.000 2.493 301 I HA -0.028 4.141 4.170 -0.002 0.000 0.254 301 I C 2.718 178.500 176.117 -0.558 0.000 1.160 301 I CA 1.388 62.456 61.300 -0.387 0.000 1.445 301 I CB -0.509 37.309 38.000 -0.303 0.000 1.086 301 I HN 0.841 nan 8.210 nan 0.000 0.433 302 A N 0.339 123.001 122.820 -0.264 0.000 2.070 302 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 302 A C 1.819 179.286 177.584 -0.195 0.000 1.159 302 A CA 1.664 53.585 52.037 -0.194 0.000 0.656 302 A CB -0.477 18.463 19.000 -0.099 0.000 0.800 302 A HN 0.333 nan 8.150 nan 0.000 0.453 303 D N -0.599 119.673 120.400 -0.214 0.000 2.182 303 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 303 D C 1.166 177.279 176.300 -0.311 0.000 0.986 303 D CA 1.797 55.644 54.000 -0.255 0.000 0.847 303 D CB -0.220 40.370 40.800 -0.349 0.000 0.942 303 D HN 0.769 nan 8.370 nan 0.000 0.467 304 F N -2.127 117.592 119.950 -0.387 0.000 2.856 304 F HA 0.232 4.758 4.527 -0.002 0.000 0.338 304 F C 0.455 176.122 175.800 -0.221 0.000 1.100 304 F CA -0.808 57.007 58.000 -0.310 0.000 1.150 304 F CB -0.848 37.964 39.000 -0.314 0.000 1.101 304 F HN -0.164 nan 8.300 nan 0.000 0.548 305 H N 2.237 120.923 119.070 -0.640 0.000 3.046 305 H HA 0.310 4.865 4.556 -0.002 0.000 0.303 305 H C 1.343 176.488 175.328 -0.305 0.000 1.002 305 H CA 1.434 57.179 56.048 -0.504 0.000 1.460 305 H CB 0.716 30.224 29.762 -0.423 0.000 1.493 305 H HN 0.705 nan 8.280 nan 0.000 0.559 306 G N 4.953 113.193 108.800 -0.934 0.000 2.155 306 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 306 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 306 G C 0.824 175.531 174.900 -0.322 0.000 0.983 306 G CA 0.581 45.182 45.100 -0.832 0.000 0.676 306 G HN 0.674 nan 8.290 nan 0.000 0.528 307 K N -0.428 119.845 120.400 -0.213 0.000 2.500 307 K HA 0.341 4.660 4.320 -0.002 0.000 0.206 307 K C 0.867 177.436 176.600 -0.052 0.000 1.034 307 K CA -0.620 55.620 56.287 -0.079 0.000 1.179 307 K CB 0.387 32.869 32.500 -0.030 0.000 0.884 307 K HN 0.344 nan 8.250 nan 0.000 0.493 308 L N 2.468 123.635 121.223 -0.092 0.000 2.700 308 L HA -0.083 4.256 4.340 -0.002 0.000 0.276 308 L C -0.388 176.471 176.870 -0.018 0.000 1.200 308 L CA 0.879 55.684 54.840 -0.057 0.000 0.951 308 L CB -0.013 41.996 42.059 -0.082 0.000 1.226 308 L HN -0.009 nan 8.230 nan 0.000 0.489 309 K N 4.103 124.505 120.400 0.003 0.000 2.297 309 K HA 0.273 4.592 4.320 -0.002 0.000 0.286 309 K C 0.216 176.822 176.600 0.009 0.000 1.053 309 K CA -0.379 55.916 56.287 0.013 0.000 0.940 309 K CB 0.665 33.181 32.500 0.026 0.000 1.019 309 K HN 0.722 nan 8.250 nan 0.000 0.475 310 S N 2.583 118.288 115.700 0.008 0.000 2.593 310 S HA 0.212 4.681 4.470 -0.002 0.000 0.269 310 S C 0.576 175.183 174.600 0.011 0.000 1.334 310 S CA -0.674 57.531 58.200 0.007 0.000 1.015 310 S CB 0.534 63.737 63.200 0.005 0.000 0.912 310 S HN 0.347 nan 8.310 nan 0.000 0.541 311 L N 0.000 121.229 121.223 0.010 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.847 54.840 0.012 0.000 0.813 311 L CB 0.000 42.066 42.059 0.012 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502