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 1ysj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKAFHTRLI NXRRDLHEHP ELSFQEVETT KKIRRWLEEE QIEILDVPQL DATA SEQUENCE KTGVIAEIKG REDGPVIAIR ADIDALPIQE QTNLPFASKV DGTXHACGHD DATA SEQUENCE FHTASIIGTA XLLNQRRAEL KGTVRFIFQP AEEIAAGARK VLEAGVLNGV DATA SEQUENCE SAIFGXHNKP DLPVGTIGVK EGPLXASVDR FEIVIKGKXX XXXXXXNSID DATA SEQUENCE PIAAAGQIIS GLQXXXXXXX XXXXNAVVSI TRVQAGTSWN VIPDQAEXEG DATA SEQUENCE TVRTFQKEAR QAVPEHXRRV AEGIAAGYGA QAEFKWFPYL PSVQNDGTFL DATA SEQUENCE NAASEAAARL GYQTVHAEQS PGGEDFALYQ EKIPGFFVWX GTNGTEEWHH DATA SEQUENCE PAFTLDEEAL TVASQYFAEL AVIVLETI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.086 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 D N 0.445 120.903 120.400 0.096 0.000 2.805 3 D HA 0.072 4.709 4.640 -0.006 0.000 0.271 3 D C 1.625 178.027 176.300 0.170 0.000 1.166 3 D CA 1.251 55.322 54.000 0.118 0.000 1.004 3 D CB 0.283 41.122 40.800 0.066 0.000 1.136 3 D HN 0.326 nan 8.370 nan 0.000 0.444 4 K N -0.178 120.297 120.400 0.126 0.000 2.155 4 K HA 0.084 4.401 4.320 -0.006 0.000 0.203 4 K C 1.950 178.616 176.600 0.110 0.000 1.052 4 K CA 0.926 57.290 56.287 0.128 0.000 0.948 4 K CB -0.077 32.472 32.500 0.081 0.000 0.728 4 K HN 0.149 nan 8.250 nan 0.000 0.448 5 A N 0.498 123.379 122.820 0.101 0.000 1.898 5 A HA -0.155 4.161 4.320 -0.006 0.000 0.216 5 A C 1.933 179.577 177.584 0.099 0.000 1.181 5 A CA 1.140 53.223 52.037 0.075 0.000 0.620 5 A CB -0.680 18.363 19.000 0.072 0.000 0.819 5 A HN 0.466 nan 8.150 nan 0.000 0.442 6 F N -0.195 119.766 119.950 0.018 0.000 2.206 6 F HA -0.093 4.430 4.527 -0.006 0.000 0.298 6 F C 2.197 178.027 175.800 0.049 0.000 1.090 6 F CA 1.991 60.000 58.000 0.016 0.000 1.323 6 F CB -0.363 38.652 39.000 0.025 0.000 1.028 6 F HN 0.458 nan 8.300 nan 0.000 0.492 7 H N -0.207 118.847 119.070 -0.027 0.000 2.326 7 H HA -0.082 4.471 4.556 -0.006 0.000 0.301 7 H C 2.151 177.370 175.328 -0.181 0.000 1.081 7 H CA 2.378 58.359 56.048 -0.112 0.000 1.334 7 H CB -0.714 29.053 29.762 0.009 0.000 1.385 7 H HN 0.183 nan 8.280 nan 0.000 0.504 8 T N 0.670 115.093 114.554 -0.218 0.000 2.759 8 T HA -0.183 4.164 4.350 -0.006 0.000 0.269 8 T C 2.085 176.605 174.700 -0.300 0.000 1.042 8 T CA 1.577 63.510 62.100 -0.277 0.000 1.140 8 T CB -0.185 68.593 68.868 -0.150 0.000 0.864 8 T HN 0.339 nan 8.240 nan 0.000 0.455 9 R N 0.424 120.748 120.500 -0.295 0.000 2.120 9 R HA 0.019 4.355 4.340 -0.006 0.000 0.234 9 R C 2.256 178.266 176.300 -0.484 0.000 1.123 9 R CA 0.990 56.872 56.100 -0.363 0.000 0.975 9 R CB -0.297 29.805 30.300 -0.331 0.000 0.866 9 R HN 0.387 nan 8.270 nan 0.000 0.446 10 L N 0.048 120.962 121.223 -0.515 0.000 2.072 10 L HA -0.122 4.214 4.340 -0.006 0.000 0.205 10 L C 2.381 179.032 176.870 -0.366 0.000 1.079 10 L CA 0.984 55.553 54.840 -0.451 0.000 0.752 10 L CB -0.310 41.535 42.059 -0.357 0.000 0.906 10 L HN 0.208 nan 8.230 nan 0.000 0.436 11 I N -0.144 120.191 120.570 -0.393 0.000 2.179 11 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 11 I C 1.212 177.112 176.117 -0.362 0.000 1.088 11 I CA 0.942 62.014 61.300 -0.381 0.000 1.357 11 I CB -0.349 37.379 38.000 -0.453 0.000 1.051 11 I HN 0.336 nan 8.210 nan 0.000 0.409 15 R N 1.079 121.463 120.500 -0.194 0.000 2.115 15 R HA -0.039 4.297 4.340 -0.006 0.000 0.226 15 R C 1.490 177.829 176.300 0.066 0.000 1.100 15 R CA 1.622 57.604 56.100 -0.196 0.000 0.980 15 R CB -0.278 29.718 30.300 -0.507 0.000 0.875 15 R HN 0.173 nan 8.270 nan 0.000 0.445 16 D N 1.014 121.470 120.400 0.094 0.000 2.117 16 D HA -0.132 4.504 4.640 -0.006 0.000 0.197 16 D C 1.797 178.291 176.300 0.323 0.000 0.987 16 D CA 1.185 55.339 54.000 0.257 0.000 0.829 16 D CB 0.055 41.078 40.800 0.372 0.000 0.961 16 D HN 0.113 nan 8.370 nan 0.000 0.460 17 L N -0.896 120.503 121.223 0.293 0.000 2.072 17 L HA -0.099 4.237 4.340 -0.006 0.000 0.205 17 L C 2.499 179.557 176.870 0.314 0.000 1.079 17 L CA 1.245 56.254 54.840 0.281 0.000 0.752 17 L CB -0.719 41.451 42.059 0.185 0.000 0.906 17 L HN 0.196 nan 8.230 nan 0.000 0.436 18 H N 0.161 119.341 119.070 0.184 0.000 2.387 18 H HA -0.213 4.340 4.556 -0.006 0.000 0.299 18 H C 2.260 177.716 175.328 0.214 0.000 1.090 18 H CA 1.927 58.139 56.048 0.273 0.000 1.332 18 H CB 0.234 30.173 29.762 0.296 0.000 1.386 18 H HN 0.290 nan 8.280 nan 0.000 0.516 19 E N -0.799 119.519 120.200 0.196 0.000 2.152 19 E HA -0.117 4.229 4.350 -0.006 0.000 0.192 19 E C -0.019 176.375 176.600 -0.343 0.000 0.983 19 E CA 0.539 56.879 56.400 -0.099 0.000 0.818 19 E CB 0.258 29.819 29.700 -0.232 0.000 0.758 19 E HN 0.612 nan 8.360 nan 0.000 0.467 20 H N 0.433 119.585 119.070 0.138 0.000 2.317 20 H HA 0.266 4.819 4.556 -0.006 0.000 0.231 20 H C -2.367 173.012 175.328 0.085 0.000 1.442 20 H CA -2.073 54.027 56.048 0.087 0.000 1.336 20 H CB 0.564 30.373 29.762 0.079 0.000 1.533 20 H HN 0.213 nan 8.280 nan 0.000 0.522 21 P HA 0.214 nan 4.420 nan 0.000 0.278 21 P C -0.085 177.176 177.300 -0.065 0.000 1.238 21 P CA -0.253 62.823 63.100 -0.039 0.000 0.794 21 P CB 2.008 33.548 31.700 -0.267 0.000 0.955 22 E N 0.803 120.947 120.200 -0.094 0.000 2.288 22 E HA 0.449 4.796 4.350 -0.006 0.000 0.268 22 E C -0.393 176.148 176.600 -0.097 0.000 0.885 22 E CA -0.958 55.409 56.400 -0.055 0.000 0.767 22 E CB 1.684 31.391 29.700 0.011 0.000 1.220 22 E HN 0.336 nan 8.360 nan 0.000 0.427 23 L N 0.962 122.144 121.223 -0.069 0.000 2.456 23 L HA 0.250 4.586 4.340 -0.006 0.000 0.257 23 L C 0.356 177.200 176.870 -0.043 0.000 1.162 23 L CA -0.564 54.233 54.840 -0.072 0.000 0.808 23 L CB 0.702 42.729 42.059 -0.052 0.000 1.136 23 L HN 0.484 nan 8.230 nan 0.000 0.466 24 S N 0.818 116.474 115.700 -0.073 0.000 2.702 24 S HA -0.028 4.438 4.470 -0.006 0.000 0.314 24 S C 0.482 175.057 174.600 -0.042 0.000 1.244 24 S CA 0.254 58.364 58.200 -0.150 0.000 1.058 24 S CB -0.519 62.557 63.200 -0.208 0.000 0.783 24 S HN 0.601 nan 8.310 nan 0.000 0.503 25 F N -0.232 119.735 119.950 0.028 0.000 2.871 25 F HA -0.287 4.236 4.527 -0.006 0.000 0.326 25 F C 1.265 177.072 175.800 0.012 0.000 0.675 25 F CA 0.634 58.646 58.000 0.021 0.000 1.188 25 F CB -1.089 37.919 39.000 0.013 0.000 1.567 25 F HN 0.600 nan 8.300 nan 0.000 0.325 26 Q N -0.351 119.537 119.800 0.147 0.000 2.135 26 Q HA 0.086 4.423 4.340 -0.006 0.000 0.222 26 Q C -0.052 175.983 176.000 0.057 0.000 0.808 26 Q CA -0.074 55.781 55.803 0.086 0.000 1.049 26 Q CB 0.423 29.192 28.738 0.052 0.000 1.168 26 Q HN 0.357 nan 8.270 nan 0.000 0.483 27 E N 0.610 120.853 120.200 0.071 0.000 2.515 27 E HA 0.015 4.362 4.350 -0.006 0.000 0.315 27 E C 0.894 177.518 176.600 0.039 0.000 1.523 27 E CA -0.014 56.420 56.400 0.057 0.000 1.704 27 E CB 0.131 29.877 29.700 0.077 0.000 1.395 27 E HN 0.021 nan 8.360 nan 0.000 0.490 28 V N 0.763 120.690 119.914 0.022 0.000 2.270 28 V HA -0.219 3.897 4.120 -0.006 0.000 0.245 28 V C 1.969 178.042 176.094 -0.035 0.000 1.043 28 V CA 1.507 63.806 62.300 -0.002 0.000 1.014 28 V CB -0.141 31.679 31.823 -0.005 0.000 0.645 28 V HN 0.408 nan 8.190 nan 0.000 0.447 29 E N 0.185 120.361 120.200 -0.041 0.000 2.107 29 E HA -0.112 4.235 4.350 -0.006 0.000 0.191 29 E C 2.333 178.869 176.600 -0.107 0.000 0.982 29 E CA 1.541 57.892 56.400 -0.081 0.000 0.809 29 E CB -0.586 29.068 29.700 -0.076 0.000 0.756 29 E HN 0.603 nan 8.360 nan 0.000 0.459 30 T N 0.912 115.438 114.554 -0.046 0.000 2.708 30 T HA -0.115 4.232 4.350 -0.006 0.000 0.266 30 T C 1.972 176.604 174.700 -0.114 0.000 1.037 30 T CA 1.873 63.948 62.100 -0.042 0.000 1.146 30 T CB -0.491 68.417 68.868 0.067 0.000 0.865 30 T HN 0.163 nan 8.240 nan 0.000 0.435 31 T N 1.679 116.191 114.554 -0.071 0.000 2.720 31 T HA -0.104 4.243 4.350 -0.006 0.000 0.268 31 T C 1.951 176.556 174.700 -0.159 0.000 1.037 31 T CA 1.209 63.259 62.100 -0.084 0.000 1.144 31 T CB -0.178 68.677 68.868 -0.022 0.000 0.864 31 T HN 0.373 nan 8.240 nan 0.000 0.444 32 K N 0.921 121.218 120.400 -0.171 0.000 2.026 32 K HA -0.122 4.194 4.320 -0.006 0.000 0.208 32 K C 2.253 178.633 176.600 -0.367 0.000 1.048 32 K CA 1.343 57.502 56.287 -0.214 0.000 0.929 32 K CB -0.035 32.359 32.500 -0.176 0.000 0.713 32 K HN 0.231 nan 8.250 nan 0.000 0.439 33 K N 0.453 120.545 120.400 -0.515 0.000 2.025 33 K HA -0.075 4.241 4.320 -0.006 0.000 0.207 33 K C 2.130 178.026 176.600 -1.173 0.000 1.049 33 K CA 1.507 57.168 56.287 -1.043 0.000 0.933 33 K CB -0.138 31.634 32.500 -1.213 0.000 0.714 33 K HN 0.127 nan 8.250 nan 0.000 0.438 34 I N 0.939 121.122 120.570 -0.644 0.000 2.163 34 I HA -0.332 3.834 4.170 -0.006 0.000 0.243 34 I C 2.425 178.354 176.117 -0.313 0.000 1.085 34 I CA 1.400 62.465 61.300 -0.391 0.000 1.347 34 I CB -0.284 37.440 38.000 -0.459 0.000 1.044 34 I HN 0.132 nan 8.210 nan 0.000 0.408 35 R N 0.219 120.551 120.500 -0.280 0.000 2.094 35 R HA -0.213 4.124 4.340 -0.006 0.000 0.239 35 R C 2.510 178.720 176.300 -0.151 0.000 1.137 35 R CA 1.720 57.715 56.100 -0.175 0.000 0.943 35 R CB -0.430 29.788 30.300 -0.137 0.000 0.850 35 R HN 0.303 nan 8.270 nan 0.000 0.433 36 R N -0.216 120.143 120.500 -0.234 0.000 2.115 36 R HA -0.132 4.204 4.340 -0.006 0.000 0.230 36 R C 1.843 178.124 176.300 -0.031 0.000 1.111 36 R CA 1.158 57.157 56.100 -0.167 0.000 0.976 36 R CB -0.003 30.155 30.300 -0.236 0.000 0.870 36 R HN 0.296 nan 8.270 nan 0.000 0.445 37 W N 0.588 121.832 121.300 -0.094 0.000 2.388 37 W HA -0.076 4.580 4.660 -0.006 0.000 0.294 37 W C 1.770 178.235 176.519 -0.090 0.000 1.212 37 W CA 0.627 57.915 57.345 -0.094 0.000 1.271 37 W CB -0.664 28.723 29.460 -0.122 0.000 1.126 37 W HN 0.144 nan 8.180 nan 0.000 0.535 38 L N -0.273 121.008 121.223 0.097 0.000 2.131 38 L HA -0.097 4.240 4.340 -0.006 0.000 0.206 38 L C 2.128 179.015 176.870 0.028 0.000 1.087 38 L CA 1.227 56.083 54.840 0.027 0.000 0.767 38 L CB -0.817 41.226 42.059 -0.026 0.000 0.917 38 L HN -0.103 nan 8.230 nan 0.000 0.441 39 E N 0.048 120.260 120.200 0.021 0.000 2.274 39 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 39 E C 1.932 178.552 176.600 0.033 0.000 0.996 39 E CA 0.516 56.927 56.400 0.018 0.000 0.840 39 E CB 0.082 29.782 29.700 0.000 0.000 0.772 39 E HN 0.468 nan 8.360 nan 0.000 0.491 40 E N 0.648 120.882 120.200 0.057 0.000 2.110 40 E HA -0.163 4.184 4.350 -0.006 0.000 0.193 40 E C 1.089 177.719 176.600 0.050 0.000 0.988 40 E CA 0.814 57.253 56.400 0.065 0.000 0.804 40 E CB 0.210 29.974 29.700 0.105 0.000 0.745 40 E HN 0.091 nan 8.360 nan 0.000 0.458 41 E N 0.249 120.479 120.200 0.049 0.000 2.451 41 E HA 0.029 4.376 4.350 -0.006 0.000 0.194 41 E C -0.449 176.169 176.600 0.030 0.000 1.027 41 E CA -0.047 56.377 56.400 0.040 0.000 0.914 41 E CB 0.712 30.439 29.700 0.045 0.000 1.054 41 E HN 0.097 nan 8.360 nan 0.000 0.461 42 Q N -0.470 119.347 119.800 0.029 0.000 2.475 42 Q HA -0.187 4.149 4.340 -0.006 0.000 0.280 42 Q C -0.523 175.494 176.000 0.028 0.000 1.234 42 Q CA 0.518 56.337 55.803 0.026 0.000 0.873 42 Q CB -2.068 26.684 28.738 0.024 0.000 1.256 42 Q HN 0.381 nan 8.270 nan 0.000 0.475 43 I N 0.877 121.463 120.570 0.026 0.000 2.352 43 I HA 0.105 4.272 4.170 -0.006 0.000 0.290 43 I C 1.031 177.174 176.117 0.043 0.000 1.036 43 I CA -0.442 60.877 61.300 0.032 0.000 1.336 43 I CB 1.042 39.044 38.000 0.003 0.000 1.407 43 I HN 0.178 nan 8.210 nan 0.000 0.497 44 E N 6.926 127.161 120.200 0.058 0.000 2.415 44 E HA 0.130 4.476 4.350 -0.006 0.000 0.263 44 E C -0.941 175.704 176.600 0.075 0.000 0.995 44 E CA -0.077 56.359 56.400 0.060 0.000 0.915 44 E CB 0.648 30.386 29.700 0.063 0.000 0.951 44 E HN 0.446 nan 8.360 nan 0.000 0.449 45 I N 5.215 125.820 120.570 0.059 0.000 2.354 45 I HA 0.123 4.289 4.170 -0.006 0.000 0.292 45 I C -0.580 175.575 176.117 0.063 0.000 0.989 45 I CA -0.905 60.435 61.300 0.067 0.000 1.188 45 I CB 1.082 39.106 38.000 0.041 0.000 1.342 45 I HN 0.515 nan 8.210 nan 0.000 0.457 46 L N 5.786 127.056 121.223 0.078 0.000 2.426 46 L HA 0.141 4.478 4.340 -0.006 0.000 0.271 46 L C 0.100 177.002 176.870 0.053 0.000 1.169 46 L CA 0.158 55.036 54.840 0.064 0.000 0.836 46 L CB 0.186 42.288 42.059 0.071 0.000 1.112 46 L HN 0.458 nan 8.230 nan 0.000 0.465 47 D N 2.035 122.460 120.400 0.040 0.000 2.365 47 D HA 0.329 4.966 4.640 -0.006 0.000 0.237 47 D C -0.863 175.457 176.300 0.033 0.000 1.190 47 D CA 0.045 54.064 54.000 0.032 0.000 0.867 47 D CB 0.531 41.345 40.800 0.024 0.000 1.050 47 D HN 0.173 nan 8.370 nan 0.000 0.491 48 V N 7.047 126.983 119.914 0.037 0.000 2.383 48 V HA 0.220 4.337 4.120 -0.006 0.000 0.264 48 V C -1.586 174.528 176.094 0.033 0.000 1.001 48 V CA -1.104 61.219 62.300 0.039 0.000 0.828 48 V CB 1.220 33.075 31.823 0.053 0.000 1.069 48 V HN 0.471 nan 8.190 nan 0.000 0.451 49 P HA -0.162 nan 4.420 nan 0.000 0.218 49 P C 1.575 178.882 177.300 0.013 0.000 1.149 49 P CA 0.944 64.053 63.100 0.015 0.000 0.817 49 P CB 0.408 32.114 31.700 0.009 0.000 0.785 50 Q N -0.444 119.365 119.800 0.014 0.000 2.226 50 Q HA -0.069 4.268 4.340 -0.006 0.000 0.204 50 Q C 0.389 176.399 176.000 0.017 0.000 0.975 50 Q CA 0.656 56.464 55.803 0.008 0.000 0.866 50 Q CB -0.404 28.340 28.738 0.009 0.000 0.915 50 Q HN 0.235 nan 8.270 nan 0.000 0.440 51 L N 2.096 123.343 121.223 0.039 0.000 2.302 51 L HA 0.120 4.457 4.340 -0.006 0.000 0.285 51 L C 0.600 177.505 176.870 0.058 0.000 1.090 51 L CA -0.463 54.416 54.840 0.066 0.000 0.866 51 L CB 0.746 42.861 42.059 0.093 0.000 1.244 51 L HN 0.086 nan 8.230 nan 0.000 0.435 52 K N 0.336 120.763 120.400 0.045 0.000 2.026 52 K HA -0.075 4.242 4.320 -0.006 0.000 0.208 52 K C 0.914 177.551 176.600 0.061 0.000 1.048 52 K CA 1.153 57.461 56.287 0.036 0.000 0.929 52 K CB -0.249 32.260 32.500 0.014 0.000 0.713 52 K HN 0.631 nan 8.250 nan 0.000 0.439 53 T N -1.781 112.839 114.554 0.109 0.000 2.918 53 T HA 0.697 5.044 4.350 -0.006 0.000 0.286 53 T C 0.245 175.029 174.700 0.139 0.000 1.026 53 T CA -0.450 61.721 62.100 0.118 0.000 1.031 53 T CB 1.889 70.844 68.868 0.146 0.000 1.046 53 T HN 0.457 nan 8.240 nan 0.000 0.479 54 G N 0.041 108.913 108.800 0.122 0.000 2.617 54 G HA2 0.292 4.249 3.960 -0.006 0.000 0.686 54 G HA3 0.292 4.249 3.960 -0.006 0.000 0.686 54 G C -1.331 173.655 174.900 0.143 0.000 1.214 54 G CA -0.560 44.634 45.100 0.157 0.000 0.796 54 G HN 1.338 nan 8.290 nan 0.000 0.654 55 V N 2.525 122.567 119.914 0.213 0.000 2.638 55 V HA 0.672 4.789 4.120 -0.006 0.000 0.306 55 V C -0.077 176.209 176.094 0.319 0.000 1.052 55 V CA -1.034 61.385 62.300 0.199 0.000 0.885 55 V CB 1.867 33.733 31.823 0.072 0.000 0.999 55 V HN 0.784 nan 8.190 nan 0.000 0.424 56 I N 3.785 124.487 120.570 0.220 0.000 2.389 56 I HA 0.815 4.982 4.170 -0.006 0.000 0.288 56 I C 0.316 176.562 176.117 0.215 0.000 0.999 56 I CA -0.339 61.089 61.300 0.213 0.000 1.129 56 I CB 1.299 39.376 38.000 0.129 0.000 1.288 56 I HN 0.748 nan 8.210 nan 0.000 0.444 57 A N 5.464 128.461 122.820 0.296 0.000 2.387 57 A HA 0.877 5.194 4.320 -0.006 0.000 0.303 57 A C -0.756 177.022 177.584 0.324 0.000 1.145 57 A CA -0.541 51.665 52.037 0.282 0.000 0.801 57 A CB 2.471 21.648 19.000 0.294 0.000 1.342 57 A HN 0.731 nan 8.150 nan 0.000 0.440 58 E N 0.159 120.524 120.200 0.276 0.000 2.304 58 E HA 0.581 4.928 4.350 -0.006 0.000 0.277 58 E C -2.041 174.698 176.600 0.232 0.000 0.898 58 E CA -0.378 56.166 56.400 0.240 0.000 0.764 58 E CB 1.525 31.303 29.700 0.129 0.000 1.216 58 E HN 0.541 nan 8.360 nan 0.000 0.419 59 I N 4.235 124.961 120.570 0.260 0.000 2.410 59 I HA 0.322 4.489 4.170 -0.006 0.000 0.286 59 I C -0.572 175.618 176.117 0.121 0.000 1.009 59 I CA -0.713 60.706 61.300 0.199 0.000 1.111 59 I CB 1.629 39.795 38.000 0.278 0.000 1.262 59 I HN 0.277 nan 8.210 nan 0.000 0.443 60 K N 4.448 124.898 120.400 0.083 0.000 2.172 60 K HA 0.542 4.859 4.320 -0.006 0.000 0.276 60 K C 0.495 177.123 176.600 0.046 0.000 1.013 60 K CA -0.539 55.780 56.287 0.055 0.000 0.913 60 K CB 1.620 34.147 32.500 0.044 0.000 1.055 60 K HN 0.698 nan 8.250 nan 0.000 0.461 61 G N 1.011 109.832 108.800 0.035 0.000 2.611 61 G HA2 0.015 3.972 3.960 -0.006 0.000 0.273 61 G HA3 0.015 3.972 3.960 -0.006 0.000 0.273 61 G C 0.420 175.333 174.900 0.022 0.000 1.305 61 G CA -0.482 44.633 45.100 0.026 0.000 1.010 61 G HN 0.490 nan 8.290 nan 0.000 0.509 62 R N -0.373 120.136 120.500 0.016 0.000 2.317 62 R HA 0.185 4.521 4.340 -0.006 0.000 0.208 62 R C 0.389 176.696 176.300 0.011 0.000 0.914 62 R CA 0.208 56.316 56.100 0.013 0.000 1.060 62 R CB 0.160 30.467 30.300 0.010 0.000 1.015 62 R HN 0.593 nan 8.270 nan 0.000 0.498 63 E N 0.869 121.075 120.200 0.011 0.000 2.227 63 E HA 0.177 4.524 4.350 -0.006 0.000 0.268 63 E C -0.999 175.609 176.600 0.012 0.000 0.907 63 E CA -0.871 55.535 56.400 0.010 0.000 0.786 63 E CB 1.490 31.195 29.700 0.008 0.000 1.191 63 E HN -0.100 nan 8.360 nan 0.000 0.411 64 D N 0.895 121.302 120.400 0.011 0.000 2.455 64 D HA 0.377 5.014 4.640 -0.006 0.000 0.241 64 D C 0.057 176.365 176.300 0.012 0.000 1.138 64 D CA 0.738 54.745 54.000 0.012 0.000 0.877 64 D CB 1.290 42.096 40.800 0.011 0.000 1.187 64 D HN 0.580 nan 8.370 nan 0.000 0.451 65 G N 1.200 110.008 108.800 0.013 0.000 2.488 65 G HA2 0.455 4.411 3.960 -0.006 0.000 0.301 65 G HA3 0.455 4.411 3.960 -0.006 0.000 0.301 65 G C -2.872 172.038 174.900 0.016 0.000 1.339 65 G CA -0.915 44.194 45.100 0.015 0.000 0.803 65 G HN 0.316 nan 8.290 nan 0.000 0.482 66 P HA 0.395 nan 4.420 nan 0.000 0.270 66 P C -0.446 176.863 177.300 0.015 0.000 1.223 66 P CA -0.194 62.919 63.100 0.023 0.000 0.785 66 P CB 1.147 32.871 31.700 0.040 0.000 0.923 67 V N 3.152 123.070 119.914 0.006 0.000 2.398 67 V HA 0.387 4.504 4.120 -0.006 0.000 0.286 67 V C 0.649 176.729 176.094 -0.023 0.000 1.026 67 V CA -0.506 61.787 62.300 -0.012 0.000 0.868 67 V CB 0.803 32.614 31.823 -0.019 0.000 0.982 67 V HN 0.459 nan 8.190 nan 0.000 0.443 68 I N 2.003 122.553 120.570 -0.033 0.000 2.910 68 I HA 1.047 5.214 4.170 -0.006 0.000 0.310 68 I C -0.142 175.909 176.117 -0.109 0.000 1.043 68 I CA -0.865 60.413 61.300 -0.036 0.000 1.053 68 I CB 2.256 40.307 38.000 0.085 0.000 1.242 68 I HN 0.582 nan 8.210 nan 0.000 0.452 69 A N 4.849 127.589 122.820 -0.133 0.000 2.374 69 A HA 0.886 5.203 4.320 -0.006 0.000 0.317 69 A C -0.874 176.626 177.584 -0.140 0.000 1.094 69 A CA -0.683 51.228 52.037 -0.210 0.000 0.765 69 A CB 1.224 20.070 19.000 -0.256 0.000 1.268 69 A HN 0.710 nan 8.150 nan 0.000 0.438 70 I N 1.947 122.358 120.570 -0.264 0.000 2.466 70 I HA 0.459 4.625 4.170 -0.006 0.000 0.289 70 I C -0.059 175.915 176.117 -0.238 0.000 1.026 70 I CA -0.673 60.520 61.300 -0.177 0.000 1.078 70 I CB 1.741 39.603 38.000 -0.229 0.000 1.249 70 I HN 0.630 nan 8.210 nan 0.000 0.429 71 R N 5.313 125.711 120.500 -0.170 0.000 2.514 71 R HA 0.868 5.205 4.340 -0.006 0.000 0.301 71 R C -1.593 174.565 176.300 -0.236 0.000 0.962 71 R CA -0.423 55.577 56.100 -0.167 0.000 0.882 71 R CB 1.989 32.320 30.300 0.052 0.000 1.143 71 R HN 0.763 nan 8.270 nan 0.000 0.452 72 A N 3.201 125.857 122.820 -0.274 0.000 2.401 72 A HA 0.495 4.811 4.320 -0.006 0.000 0.310 72 A C -1.364 176.205 177.584 -0.023 0.000 1.075 72 A CA -0.863 51.070 52.037 -0.174 0.000 0.746 72 A CB 1.324 20.235 19.000 -0.149 0.000 1.277 72 A HN 0.772 nan 8.150 nan 0.000 0.425 73 D N 0.468 120.853 120.400 -0.025 0.000 2.175 73 D HA 0.433 5.069 4.640 -0.006 0.000 0.248 73 D C 0.564 176.933 176.300 0.115 0.000 1.047 73 D CA -0.445 53.547 54.000 -0.014 0.000 0.883 73 D CB 1.001 41.653 40.800 -0.248 0.000 1.180 73 D HN 0.510 nan 8.370 nan 0.000 0.438 74 I N -2.653 118.044 120.570 0.212 0.000 4.154 74 I HA 0.213 4.379 4.170 -0.006 0.000 0.334 74 I C -0.582 175.743 176.117 0.347 0.000 1.371 74 I CA -0.554 60.914 61.300 0.280 0.000 1.110 74 I CB 0.191 38.333 38.000 0.236 0.000 1.085 74 I HN 0.133 nan 8.210 nan 0.000 0.398 75 D N 2.442 123.039 120.400 0.328 0.000 2.225 75 D HA 0.594 5.230 4.640 -0.006 0.000 0.249 75 D C -0.015 176.313 176.300 0.046 0.000 1.052 75 D CA -0.379 53.720 54.000 0.165 0.000 0.909 75 D CB 2.261 43.087 40.800 0.044 0.000 1.186 75 D HN 0.216 nan 8.370 nan 0.000 0.431 76 A N 1.397 124.056 122.820 -0.268 0.000 2.806 76 A HA 0.754 5.071 4.320 -0.006 0.000 0.254 76 A C -0.436 176.940 177.584 -0.346 0.000 1.437 76 A CA -0.787 50.926 52.037 -0.539 0.000 0.903 76 A CB 0.553 19.010 19.000 -0.905 0.000 1.609 76 A HN 0.574 nan 8.150 nan 0.000 0.505 77 L N -0.293 120.719 121.223 -0.351 0.000 2.388 77 L HA 0.450 4.787 4.340 -0.006 0.000 0.264 77 L C -2.206 174.541 176.870 -0.206 0.000 0.998 77 L CA -1.828 52.842 54.840 -0.283 0.000 0.817 77 L CB 2.751 44.573 42.059 -0.395 0.000 1.338 77 L HN 0.471 nan 8.230 nan 0.000 0.414 78 P HA 0.205 nan 4.420 nan 0.000 0.226 78 P C -0.813 176.428 177.300 -0.098 0.000 1.783 78 P CA 0.400 63.436 63.100 -0.106 0.000 0.980 78 P CB -0.494 31.161 31.700 -0.075 0.000 1.967 79 I N 0.045 120.546 120.570 -0.116 0.000 2.647 79 I HA 0.291 4.457 4.170 -0.006 0.000 0.295 79 I C 0.187 176.254 176.117 -0.083 0.000 1.078 79 I CA -1.340 59.903 61.300 -0.095 0.000 1.048 79 I CB 2.409 40.345 38.000 -0.106 0.000 1.239 79 I HN -0.119 nan 8.210 nan 0.000 0.421 80 Q N 4.707 124.469 119.800 -0.063 0.000 2.293 80 Q HA 0.109 4.446 4.340 -0.006 0.000 0.263 80 Q C -0.282 175.694 176.000 -0.040 0.000 1.002 80 Q CA 0.131 55.903 55.803 -0.051 0.000 0.910 80 Q CB 0.761 29.475 28.738 -0.041 0.000 1.185 80 Q HN 0.518 nan 8.270 nan 0.000 0.401 81 E N 2.956 123.134 120.200 -0.037 0.000 2.376 81 E HA -0.043 4.304 4.350 -0.006 0.000 0.266 81 E C -0.494 176.107 176.600 0.002 0.000 1.009 81 E CA 0.313 56.708 56.400 -0.009 0.000 0.902 81 E CB 0.550 30.239 29.700 -0.018 0.000 0.972 81 E HN 0.693 nan 8.360 nan 0.000 0.439 82 Q N 2.732 122.549 119.800 0.028 0.000 2.129 82 Q HA 0.067 4.403 4.340 -0.006 0.000 0.274 82 Q C 0.512 176.532 176.000 0.034 0.000 0.854 82 Q CA 0.116 55.934 55.803 0.025 0.000 1.123 82 Q CB 0.979 29.733 28.738 0.028 0.000 1.226 82 Q HN 0.754 nan 8.270 nan 0.000 0.454 83 T N -2.826 111.742 114.554 0.024 0.000 3.035 83 T HA -0.044 4.303 4.350 -0.006 0.000 0.259 83 T C 0.951 175.620 174.700 -0.052 0.000 1.078 83 T CA 0.394 62.492 62.100 -0.004 0.000 1.132 83 T CB -0.055 68.808 68.868 -0.009 0.000 0.900 83 T HN 0.497 nan 8.240 nan 0.000 0.480 84 N N 0.678 119.343 118.700 -0.058 0.000 2.725 84 N HA -0.139 4.597 4.740 -0.006 0.000 0.249 84 N C -0.807 174.626 175.510 -0.127 0.000 1.103 84 N CA -0.082 52.924 53.050 -0.074 0.000 0.707 84 N CB -1.305 37.154 38.487 -0.047 0.000 1.043 84 N HN 0.522 nan 8.380 nan 0.000 0.553 85 L N 0.065 121.155 121.223 -0.221 0.000 2.418 85 L HA 0.235 4.572 4.340 -0.006 0.000 0.265 85 L C -1.009 175.651 176.870 -0.350 0.000 1.143 85 L CA -1.549 53.047 54.840 -0.406 0.000 0.809 85 L CB 0.504 42.047 42.059 -0.859 0.000 1.124 85 L HN -0.049 nan 8.230 nan 0.000 0.456 86 P HA -0.134 nan 4.420 nan 0.000 0.223 86 P C 0.384 177.691 177.300 0.010 0.000 1.151 86 P CA 1.171 64.237 63.100 -0.057 0.000 0.787 86 P CB 0.062 31.803 31.700 0.068 0.000 0.788 87 F N -3.152 116.808 119.950 0.018 0.000 2.708 87 F HA 0.692 5.216 4.527 -0.006 0.000 0.300 87 F C 0.557 176.440 175.800 0.138 0.000 1.118 87 F CA -1.835 56.189 58.000 0.039 0.000 1.307 87 F CB -0.995 38.015 39.000 0.015 0.000 0.986 87 F HN -0.230 nan 8.300 nan 0.000 0.522 88 A N 0.717 123.480 122.820 -0.095 0.000 2.466 88 A HA 0.309 4.625 4.320 -0.006 0.000 0.238 88 A C 0.827 178.420 177.584 0.015 0.000 1.074 88 A CA 0.109 52.151 52.037 0.008 0.000 0.774 88 A CB -0.105 18.853 19.000 -0.069 0.000 1.015 88 A HN 0.491 nan 8.150 nan 0.000 0.498 89 S N 0.311 115.978 115.700 -0.055 0.000 2.702 89 S HA -0.044 4.423 4.470 -0.006 0.000 0.314 89 S C 0.948 175.513 174.600 -0.059 0.000 1.244 89 S CA 0.496 58.640 58.200 -0.093 0.000 1.058 89 S CB -0.045 63.078 63.200 -0.127 0.000 0.783 89 S HN 0.602 nan 8.310 nan 0.000 0.503 90 K N 3.098 123.460 120.400 -0.063 0.000 2.444 90 K HA 0.131 4.447 4.320 -0.006 0.000 0.193 90 K C -0.394 176.213 176.600 0.012 0.000 1.024 90 K CA 0.135 56.412 56.287 -0.017 0.000 1.077 90 K CB 0.405 32.906 32.500 0.002 0.000 0.833 90 K HN 0.458 nan 8.250 nan 0.000 0.517 91 V N 3.014 122.927 119.914 -0.002 0.000 2.294 91 V HA 0.083 4.199 4.120 -0.006 0.000 0.272 91 V C -0.525 175.553 176.094 -0.028 0.000 1.027 91 V CA -1.017 61.281 62.300 -0.003 0.000 0.823 91 V CB 0.795 32.619 31.823 0.001 0.000 1.030 91 V HN 0.104 nan 8.190 nan 0.000 0.457 92 D N 4.105 124.493 120.400 -0.021 0.000 2.450 92 D HA 0.366 5.002 4.640 -0.006 0.000 0.247 92 D C 1.297 177.576 176.300 -0.036 0.000 1.162 92 D CA 1.738 55.721 54.000 -0.028 0.000 0.879 92 D CB 1.198 41.986 40.800 -0.020 0.000 1.163 92 D HN 0.902 nan 8.370 nan 0.000 0.472 93 G N 1.739 110.512 108.800 -0.046 0.000 2.175 93 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.244 93 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.244 93 G C 0.614 175.470 174.900 -0.073 0.000 0.982 93 G CA 0.535 45.603 45.100 -0.053 0.000 0.641 93 G HN 0.613 nan 8.290 nan 0.000 0.527 97 A N 0.133 122.849 122.820 -0.174 0.000 2.278 97 A HA 0.127 4.444 4.320 -0.006 0.000 0.212 97 A C 1.664 178.719 177.584 -0.883 0.000 1.213 97 A CA 0.556 52.419 52.037 -0.290 0.000 0.840 97 A CB -0.042 18.845 19.000 -0.189 0.000 0.866 97 A HN 0.499 nan 8.150 nan 0.000 0.489 98 C N -1.789 117.083 119.300 -0.712 0.000 3.525 98 C HA 0.482 4.938 4.460 -0.006 0.000 0.289 98 C C 1.700 176.513 174.990 -0.296 0.000 1.496 98 C CA 0.499 59.144 59.018 -0.623 0.000 1.804 98 C CB -1.036 26.442 27.740 -0.438 0.000 2.708 98 C HN 1.214 nan 8.230 nan 0.000 0.642 99 G N 0.746 109.500 108.800 -0.077 0.000 2.160 99 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.251 99 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.251 99 G C 0.448 175.262 174.900 -0.142 0.000 1.008 99 G CA 0.815 46.032 45.100 0.195 0.000 0.724 99 G HN 0.776 nan 8.290 nan 0.000 0.514 100 H N 0.271 119.207 119.070 -0.223 0.000 2.457 100 H HA -0.081 4.472 4.556 -0.006 0.000 0.294 100 H C 2.485 177.691 175.328 -0.203 0.000 1.064 100 H CA 0.916 56.856 56.048 -0.180 0.000 1.330 100 H CB 0.234 30.069 29.762 0.122 0.000 1.395 100 H HN 0.657 nan 8.280 nan 0.000 0.541 101 D N 1.211 121.417 120.400 -0.322 0.000 2.104 101 D HA -0.236 4.401 4.640 -0.006 0.000 0.194 101 D C 2.089 178.371 176.300 -0.030 0.000 0.994 101 D CA 0.833 54.650 54.000 -0.304 0.000 0.830 101 D CB -1.047 39.538 40.800 -0.358 0.000 0.959 101 D HN 0.344 nan 8.370 nan 0.000 0.452 102 F N 1.717 121.604 119.950 -0.105 0.000 2.095 102 F HA -0.198 4.325 4.527 -0.006 0.000 0.298 102 F C 2.372 178.184 175.800 0.020 0.000 1.104 102 F CA 1.869 59.838 58.000 -0.052 0.000 1.232 102 F CB -0.696 38.286 39.000 -0.031 0.000 0.987 102 F HN 0.011 nan 8.300 nan 0.000 0.475 103 H N -1.029 117.917 119.070 -0.207 0.000 2.319 103 H HA -0.159 4.394 4.556 -0.006 0.000 0.299 103 H C 2.179 177.368 175.328 -0.231 0.000 1.092 103 H CA 1.587 57.427 56.048 -0.347 0.000 1.302 103 H CB -0.602 29.039 29.762 -0.203 0.000 1.373 103 H HN 0.264 nan 8.280 nan 0.000 0.497 104 T N 0.567 115.164 114.554 0.071 0.000 2.674 104 T HA -0.192 4.154 4.350 -0.006 0.000 0.265 104 T C 2.405 177.187 174.700 0.137 0.000 1.039 104 T CA 1.190 63.415 62.100 0.207 0.000 1.150 104 T CB -0.511 68.486 68.868 0.214 0.000 0.864 104 T HN 0.491 nan 8.240 nan 0.000 0.427 105 A N 1.274 124.090 122.820 -0.007 0.000 1.908 105 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 105 A C 2.623 180.137 177.584 -0.118 0.000 1.181 105 A CA 2.096 54.080 52.037 -0.089 0.000 0.627 105 A CB -0.960 17.956 19.000 -0.139 0.000 0.818 105 A HN 0.438 nan 8.150 nan 0.000 0.445 106 S N -0.144 115.430 115.700 -0.210 0.000 2.359 106 S HA -0.127 4.339 4.470 -0.006 0.000 0.224 106 S C 1.727 176.291 174.600 -0.059 0.000 1.035 106 S CA 1.529 59.608 58.200 -0.202 0.000 1.018 106 S CB -0.330 62.592 63.200 -0.464 0.000 0.876 106 S HN 0.483 nan 8.310 nan 0.000 0.448 107 I N 1.249 121.790 120.570 -0.050 0.000 2.676 107 I HA 0.005 4.171 4.170 -0.006 0.000 0.259 107 I C 1.919 178.129 176.117 0.155 0.000 1.194 107 I CA 0.714 62.028 61.300 0.024 0.000 1.473 107 I CB -1.201 36.727 38.000 -0.121 0.000 1.096 107 I HN 0.280 nan 8.210 nan 0.000 0.443 108 I N 0.757 121.446 120.570 0.197 0.000 2.252 108 I HA -0.162 4.004 4.170 -0.006 0.000 0.245 108 I C 2.692 178.833 176.117 0.040 0.000 1.102 108 I CA 1.312 62.676 61.300 0.106 0.000 1.385 108 I CB -0.758 37.259 38.000 0.029 0.000 1.064 108 I HN 0.206 nan 8.210 nan 0.000 0.414 109 G N 0.544 109.374 108.800 0.050 0.000 2.491 109 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.218 109 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.218 109 G C 1.633 176.705 174.900 0.287 0.000 1.180 109 G CA 1.659 46.885 45.100 0.210 0.000 0.774 109 G HN 0.283 nan 8.290 nan 0.000 0.562 110 T N 1.694 116.365 114.554 0.195 0.000 2.665 110 T HA 0.083 4.430 4.350 -0.006 0.000 0.268 110 T C 1.855 176.644 174.700 0.148 0.000 1.035 110 T CA 1.036 63.267 62.100 0.219 0.000 1.151 110 T CB -0.457 68.593 68.868 0.303 0.000 0.862 110 T HN 0.573 nan 8.240 nan 0.000 0.438 114 L N 0.898 122.154 121.223 0.054 0.000 2.217 114 L HA -0.048 4.288 4.340 -0.006 0.000 0.211 114 L C 1.998 178.907 176.870 0.065 0.000 1.107 114 L CA 1.359 56.250 54.840 0.085 0.000 0.783 114 L CB -0.304 41.871 42.059 0.193 0.000 0.919 114 L HN 0.362 nan 8.230 nan 0.000 0.442 115 N N 0.057 118.785 118.700 0.047 0.000 2.272 115 N HA -0.205 4.532 4.740 -0.006 0.000 0.185 115 N C 1.529 177.048 175.510 0.015 0.000 1.014 115 N CA 1.155 54.225 53.050 0.034 0.000 0.870 115 N CB 0.186 38.685 38.487 0.020 0.000 0.975 115 N HN 0.238 nan 8.380 nan 0.000 0.433 116 Q N -0.556 119.241 119.800 -0.006 0.000 2.220 116 Q HA 0.216 4.552 4.340 -0.006 0.000 0.205 116 Q C 0.167 176.157 176.000 -0.017 0.000 0.865 116 Q CA 0.142 55.934 55.803 -0.019 0.000 0.960 116 Q CB 0.729 29.438 28.738 -0.048 0.000 1.097 116 Q HN 0.386 nan 8.270 nan 0.000 0.493 117 R N -0.328 120.170 120.500 -0.002 0.000 2.642 117 R HA 0.296 4.632 4.340 -0.006 0.000 0.435 117 R C 1.111 177.417 176.300 0.010 0.000 1.046 117 R CA -0.139 55.960 56.100 -0.003 0.000 1.103 117 R CB 0.634 30.930 30.300 -0.008 0.000 1.425 117 R HN 0.018 nan 8.270 nan 0.000 0.586 118 R N 0.510 121.020 120.500 0.017 0.000 2.120 118 R HA -0.064 4.272 4.340 -0.006 0.000 0.234 118 R C 2.023 178.332 176.300 0.015 0.000 1.123 118 R CA 1.657 57.771 56.100 0.024 0.000 0.975 118 R CB -0.101 30.216 30.300 0.028 0.000 0.866 118 R HN 0.145 nan 8.270 nan 0.000 0.446 119 A N 1.137 123.962 122.820 0.007 0.000 2.067 119 A HA -0.159 4.158 4.320 -0.006 0.000 0.219 119 A C 1.664 179.247 177.584 -0.001 0.000 1.158 119 A CA 1.184 53.223 52.037 0.003 0.000 0.661 119 A CB -0.160 18.840 19.000 -0.001 0.000 0.801 119 A HN 0.321 nan 8.150 nan 0.000 0.452 120 E N -0.601 119.598 120.200 -0.003 0.000 2.371 120 E HA 0.103 4.450 4.350 -0.006 0.000 0.194 120 E C -0.294 176.302 176.600 -0.007 0.000 1.012 120 E CA -0.158 56.237 56.400 -0.009 0.000 0.860 120 E CB -0.036 29.655 29.700 -0.015 0.000 0.811 120 E HN 0.536 nan 8.360 nan 0.000 0.502 121 L N 2.515 123.739 121.223 0.002 0.000 2.315 121 L HA 0.114 4.450 4.340 -0.006 0.000 0.283 121 L C 0.457 177.330 176.870 0.005 0.000 1.089 121 L CA -0.259 54.583 54.840 0.004 0.000 0.833 121 L CB 0.534 42.603 42.059 0.017 0.000 1.170 121 L HN -0.209 nan 8.230 nan 0.000 0.442 122 K N 4.206 124.607 120.400 0.001 0.000 3.001 122 K HA 0.437 4.754 4.320 -0.006 0.000 0.257 122 K C 0.461 177.067 176.600 0.010 0.000 1.290 122 K CA -0.046 56.244 56.287 0.005 0.000 1.252 122 K CB 0.487 32.989 32.500 0.004 0.000 1.656 122 K HN 0.926 nan 8.250 nan 0.000 0.351 123 G N -0.456 108.351 108.800 0.011 0.000 2.366 123 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.190 123 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.190 123 G C -1.332 173.576 174.900 0.013 0.000 1.299 123 G CA -0.776 44.331 45.100 0.012 0.000 1.056 123 G HN 0.084 nan 8.290 nan 0.000 0.468 124 T N 0.129 114.687 114.554 0.007 0.000 2.886 124 T HA 0.612 4.958 4.350 -0.006 0.000 0.292 124 T C -0.716 173.967 174.700 -0.030 0.000 1.012 124 T CA -0.325 61.778 62.100 0.005 0.000 0.982 124 T CB 2.035 70.909 68.868 0.010 0.000 1.018 124 T HN 0.896 nan 8.240 nan 0.000 0.451 125 V N 3.379 123.265 119.914 -0.047 0.000 2.370 125 V HA 0.506 4.623 4.120 -0.006 0.000 0.283 125 V C 0.279 176.226 176.094 -0.244 0.000 1.023 125 V CA -0.861 61.319 62.300 -0.202 0.000 0.857 125 V CB 1.276 32.917 31.823 -0.304 0.000 0.985 125 V HN 0.674 nan 8.190 nan 0.000 0.443 126 R N 3.704 124.039 120.500 -0.276 0.000 2.265 126 R HA 0.553 4.889 4.340 -0.006 0.000 0.319 126 R C -1.392 174.696 176.300 -0.354 0.000 1.006 126 R CA -0.426 55.569 56.100 -0.175 0.000 0.880 126 R CB 0.756 30.997 30.300 -0.098 0.000 1.077 126 R HN 0.543 nan 8.270 nan 0.000 0.454 127 F N 5.250 125.184 119.950 -0.027 0.000 2.415 127 F HA 0.420 4.944 4.527 -0.006 0.000 0.348 127 F C 0.232 175.933 175.800 -0.165 0.000 1.119 127 F CA -0.612 57.310 58.000 -0.129 0.000 1.069 127 F CB 1.256 40.233 39.000 -0.039 0.000 1.124 127 F HN 0.268 nan 8.300 nan 0.000 0.472 128 I N 4.486 124.937 120.570 -0.199 0.000 2.382 128 I HA 0.259 4.426 4.170 -0.006 0.000 0.285 128 I C -1.140 174.801 176.117 -0.293 0.000 1.007 128 I CA -0.447 60.765 61.300 -0.146 0.000 1.142 128 I CB 0.846 38.749 38.000 -0.161 0.000 1.289 128 I HN 0.401 nan 8.210 nan 0.000 0.453 129 F N 5.220 125.228 119.950 0.096 0.000 2.303 129 F HA 0.322 4.845 4.527 -0.006 0.000 0.368 129 F C 0.583 176.438 175.800 0.090 0.000 1.105 129 F CA -0.443 57.609 58.000 0.087 0.000 1.153 129 F CB 0.775 39.824 39.000 0.081 0.000 1.362 129 F HN 0.450 nan 8.300 nan 0.000 0.511 130 Q N 6.347 126.261 119.800 0.191 0.000 2.256 130 Q HA 0.363 4.699 4.340 -0.006 0.000 0.254 130 Q C -2.615 173.463 176.000 0.129 0.000 0.916 130 Q CA -2.075 53.827 55.803 0.164 0.000 0.932 130 Q CB 1.900 30.743 28.738 0.175 0.000 1.207 130 Q HN 0.213 nan 8.270 nan 0.000 0.426 131 P HA 0.130 nan 4.420 nan 0.000 0.278 131 P C -0.812 176.382 177.300 -0.177 0.000 1.258 131 P CA 0.346 63.446 63.100 0.001 0.000 0.811 131 P CB 0.825 32.559 31.700 0.057 0.000 1.063 132 A N 0.096 122.730 122.820 -0.311 0.000 2.791 132 A HA -0.193 4.124 4.320 -0.006 0.000 0.292 132 A C 1.530 178.975 177.584 -0.232 0.000 1.487 132 A CA 1.007 52.745 52.037 -0.498 0.000 0.760 132 A CB -2.452 15.712 19.000 -1.393 0.000 1.031 132 A HN 0.655 nan 8.150 nan 0.000 0.503 133 E N 0.181 120.350 120.200 -0.052 0.000 2.106 133 E HA -0.180 4.167 4.350 -0.006 0.000 0.192 133 E C 1.585 178.218 176.600 0.054 0.000 0.984 133 E CA 1.435 57.850 56.400 0.025 0.000 0.806 133 E CB -0.057 29.709 29.700 0.112 0.000 0.750 133 E HN 0.770 nan 8.360 nan 0.000 0.458 134 E N 0.441 120.689 120.200 0.080 0.000 2.265 134 E HA -0.141 4.205 4.350 -0.006 0.000 0.196 134 E C 2.019 178.659 176.600 0.068 0.000 0.996 134 E CA 0.984 57.437 56.400 0.089 0.000 0.832 134 E CB -0.131 29.586 29.700 0.028 0.000 0.756 134 E HN 0.560 nan 8.360 nan 0.000 0.491 135 I N -3.850 116.723 120.570 0.005 0.000 3.974 135 I HA 0.470 4.637 4.170 -0.006 0.000 0.334 135 I C 0.689 176.811 176.117 0.010 0.000 1.437 135 I CA 0.021 61.348 61.300 0.044 0.000 1.113 135 I CB 0.358 38.368 38.000 0.016 0.000 1.063 135 I HN -0.140 nan 8.210 nan 0.000 0.400 136 A N 1.543 124.317 122.820 -0.077 0.000 2.822 136 A HA -0.161 4.156 4.320 -0.006 0.000 0.287 136 A C 1.342 178.801 177.584 -0.209 0.000 1.479 136 A CA 1.087 52.986 52.037 -0.231 0.000 0.779 136 A CB -1.857 16.788 19.000 -0.590 0.000 1.022 136 A HN 1.049 nan 8.150 nan 0.000 0.532 137 A N -1.614 121.131 122.820 -0.124 0.000 2.226 137 A HA 0.567 4.883 4.320 -0.006 0.000 0.207 137 A C 2.094 179.715 177.584 0.060 0.000 1.293 137 A CA 1.272 53.311 52.037 0.003 0.000 0.968 137 A CB -0.459 18.649 19.000 0.181 0.000 1.044 137 A HN 1.711 nan 8.150 nan 0.000 0.493 138 G N 0.137 108.888 108.800 -0.081 0.000 2.394 138 G HA2 0.122 4.079 3.960 -0.006 0.000 0.215 138 G HA3 0.122 4.079 3.960 -0.006 0.000 0.215 138 G C 1.655 176.574 174.900 0.031 0.000 1.165 138 G CA 1.245 46.342 45.100 -0.004 0.000 0.784 138 G HN 0.686 nan 8.290 nan 0.000 0.535 139 A N 0.726 123.487 122.820 -0.097 0.000 1.933 139 A HA -0.039 4.278 4.320 -0.006 0.000 0.218 139 A C 2.300 179.751 177.584 -0.220 0.000 1.175 139 A CA 1.865 53.726 52.037 -0.292 0.000 0.628 139 A CB -0.449 18.100 19.000 -0.752 0.000 0.814 139 A HN 0.356 nan 8.150 nan 0.000 0.444 140 R N -0.482 119.928 120.500 -0.150 0.000 2.096 140 R HA -0.133 4.204 4.340 -0.006 0.000 0.235 140 R C 1.888 178.191 176.300 0.005 0.000 1.127 140 R CA 1.497 57.549 56.100 -0.080 0.000 0.968 140 R CB -0.109 30.152 30.300 -0.064 0.000 0.861 140 R HN 0.287 nan 8.270 nan 0.000 0.440 141 K N 0.083 120.524 120.400 0.067 0.000 2.057 141 K HA -0.075 4.241 4.320 -0.006 0.000 0.206 141 K C 2.070 178.728 176.600 0.096 0.000 1.050 141 K CA 1.041 57.387 56.287 0.098 0.000 0.935 141 K CB -0.376 32.237 32.500 0.189 0.000 0.715 141 K HN 0.103 nan 8.250 nan 0.000 0.439 142 V N 1.982 121.972 119.914 0.126 0.000 2.295 142 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 142 V C 2.506 178.678 176.094 0.130 0.000 1.049 142 V CA 1.463 63.855 62.300 0.154 0.000 1.024 142 V CB -0.447 31.531 31.823 0.257 0.000 0.648 142 V HN 0.181 nan 8.190 nan 0.000 0.447 143 L N -0.359 120.940 121.223 0.126 0.000 2.017 143 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 143 L C 2.537 179.435 176.870 0.045 0.000 1.073 143 L CA 1.819 56.710 54.840 0.085 0.000 0.745 143 L CB -0.551 41.531 42.059 0.038 0.000 0.894 143 L HN 0.376 nan 8.230 nan 0.000 0.432 144 E N -0.339 119.881 120.200 0.034 0.000 2.338 144 E HA -0.132 4.215 4.350 -0.006 0.000 0.197 144 E C 1.971 178.586 176.600 0.025 0.000 1.007 144 E CA 0.730 57.144 56.400 0.022 0.000 0.849 144 E CB -0.052 29.656 29.700 0.014 0.000 0.774 144 E HN 0.480 nan 8.360 nan 0.000 0.506 145 A N 0.296 123.139 122.820 0.038 0.000 2.208 145 A HA 0.221 4.538 4.320 -0.006 0.000 0.209 145 A C 1.750 179.354 177.584 0.032 0.000 1.161 145 A CA 0.748 52.807 52.037 0.037 0.000 0.782 145 A CB -0.296 18.735 19.000 0.051 0.000 0.816 145 A HN 0.310 nan 8.150 nan 0.000 0.477 146 G N -1.637 107.181 108.800 0.030 0.000 2.143 146 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.248 146 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.248 146 G C 0.833 175.745 174.900 0.020 0.000 0.991 146 G CA 0.442 45.555 45.100 0.022 0.000 0.689 146 G HN 0.630 nan 8.290 nan 0.000 0.522 147 V N 0.099 120.029 119.914 0.027 0.000 2.626 147 V HA 0.006 4.122 4.120 -0.006 0.000 0.252 147 V C 2.491 178.577 176.094 -0.015 0.000 1.067 147 V CA 1.984 64.294 62.300 0.016 0.000 1.081 147 V CB -0.145 31.696 31.823 0.030 0.000 0.686 147 V HN 0.514 nan 8.190 nan 0.000 0.468 148 L N -0.174 121.041 121.223 -0.014 0.000 2.628 148 L HA 0.210 4.546 4.340 -0.006 0.000 0.229 148 L C 0.290 177.144 176.870 -0.027 0.000 1.137 148 L CA -0.221 54.594 54.840 -0.042 0.000 0.909 148 L CB -0.298 41.734 42.059 -0.045 0.000 1.137 148 L HN 0.333 nan 8.230 nan 0.000 0.470 149 N N 1.415 120.108 118.700 -0.011 0.000 2.440 149 N HA 0.117 4.854 4.740 -0.006 0.000 0.265 149 N C 1.255 176.759 175.510 -0.010 0.000 1.239 149 N CA 1.141 54.187 53.050 -0.006 0.000 0.909 149 N CB 0.957 39.445 38.487 0.002 0.000 1.066 149 N HN 0.329 nan 8.380 nan 0.000 0.474 150 G N 0.438 109.233 108.800 -0.009 0.000 2.179 150 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.260 150 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.260 150 G C -0.012 174.880 174.900 -0.014 0.000 0.977 150 G CA 0.174 45.270 45.100 -0.007 0.000 0.641 150 G HN 0.489 nan 8.290 nan 0.000 0.533 151 V N 1.434 121.331 119.914 -0.030 0.000 2.488 151 V HA 0.457 4.573 4.120 -0.006 0.000 0.277 151 V C 1.453 177.523 176.094 -0.040 0.000 1.046 151 V CA 0.787 63.057 62.300 -0.049 0.000 0.986 151 V CB 1.527 33.296 31.823 -0.090 0.000 0.989 151 V HN 0.271 nan 8.190 nan 0.000 0.475 152 S N 2.878 118.564 115.700 -0.022 0.000 2.439 152 S HA 0.375 4.841 4.470 -0.006 0.000 0.224 152 S C 0.604 175.205 174.600 0.002 0.000 1.029 152 S CA 0.738 58.948 58.200 0.017 0.000 0.946 152 S CB 0.331 63.568 63.200 0.062 0.000 0.797 152 S HN 0.979 nan 8.310 nan 0.000 0.504 153 A N 0.407 123.162 122.820 -0.108 0.000 2.594 153 A HA 0.794 5.111 4.320 -0.006 0.000 0.295 153 A C -1.516 175.723 177.584 -0.576 0.000 1.071 153 A CA -0.559 51.259 52.037 -0.365 0.000 0.685 153 A CB 1.171 19.865 19.000 -0.511 0.000 1.285 153 A HN 0.276 nan 8.150 nan 0.000 0.405 154 I N 0.665 120.733 120.570 -0.837 0.000 2.582 154 I HA 0.799 4.965 4.170 -0.006 0.000 0.292 154 I C -1.885 173.823 176.117 -0.681 0.000 1.066 154 I CA -0.872 60.047 61.300 -0.635 0.000 1.053 154 I CB 1.432 39.162 38.000 -0.450 0.000 1.241 154 I HN 0.583 nan 8.210 nan 0.000 0.421 155 F N 4.823 124.895 119.950 0.203 0.000 2.563 155 F HA 0.883 5.407 4.527 -0.006 0.000 0.316 155 F C 0.479 176.421 175.800 0.237 0.000 1.076 155 F CA -0.565 57.622 58.000 0.311 0.000 0.921 155 F CB 2.204 41.338 39.000 0.224 0.000 1.209 155 F HN 0.479 nan 8.300 nan 0.000 0.462 159 N N 2.203 121.402 118.700 0.833 0.000 2.407 159 N HA 0.071 4.807 4.740 -0.006 0.000 0.250 159 N C -0.654 175.356 175.510 0.833 0.000 1.236 159 N CA -0.005 53.494 53.050 0.749 0.000 0.879 159 N CB 0.869 39.708 38.487 0.587 0.000 1.088 159 N HN 0.265 nan 8.380 nan 0.000 0.450 160 K N 2.444 123.118 120.400 0.457 0.000 2.575 160 K HA 0.357 4.674 4.320 -0.006 0.000 0.236 160 K C -2.135 174.493 176.600 0.045 0.000 0.976 160 K CA -2.362 54.044 56.287 0.198 0.000 0.985 160 K CB 1.479 33.962 32.500 -0.029 0.000 1.198 160 K HN 0.420 nan 8.250 nan 0.000 0.464 161 P HA -0.178 nan 4.420 nan 0.000 0.219 161 P C 0.138 177.364 177.300 -0.123 0.000 1.146 161 P CA 1.246 64.302 63.100 -0.074 0.000 0.808 161 P CB 0.249 31.897 31.700 -0.086 0.000 0.779 162 D N -1.114 119.191 120.400 -0.159 0.000 2.355 162 D HA -0.011 4.625 4.640 -0.006 0.000 0.218 162 D C 0.801 177.043 176.300 -0.096 0.000 1.004 162 D CA 0.205 54.120 54.000 -0.141 0.000 0.880 162 D CB -0.134 40.559 40.800 -0.178 0.000 0.911 162 D HN 0.233 nan 8.370 nan 0.000 0.528 163 L N 1.346 122.523 121.223 -0.076 0.000 2.360 163 L HA 0.386 4.722 4.340 -0.006 0.000 0.271 163 L C -2.241 174.608 176.870 -0.035 0.000 1.057 163 L CA -2.110 52.710 54.840 -0.034 0.000 0.803 163 L CB 1.728 43.790 42.059 0.005 0.000 1.207 163 L HN -0.213 nan 8.230 nan 0.000 0.445 164 P HA 0.129 nan 4.420 nan 0.000 0.278 164 P C -0.621 176.656 177.300 -0.038 0.000 1.258 164 P CA -0.428 62.653 63.100 -0.032 0.000 0.811 164 P CB 0.994 32.683 31.700 -0.017 0.000 1.063 165 V N 1.081 120.966 119.914 -0.049 0.000 2.599 165 V HA 0.292 4.409 4.120 -0.006 0.000 0.300 165 V C 1.766 177.819 176.094 -0.070 0.000 1.034 165 V CA 1.922 64.183 62.300 -0.066 0.000 1.115 165 V CB -0.583 31.206 31.823 -0.056 0.000 0.934 165 V HN 1.087 nan 8.190 nan 0.000 0.485 166 G N 3.776 112.481 108.800 -0.158 0.000 2.176 166 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.232 166 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.232 166 G C 0.238 175.074 174.900 -0.107 0.000 0.986 166 G CA 0.034 45.012 45.100 -0.204 0.000 0.643 166 G HN 0.763 nan 8.290 nan 0.000 0.522 167 T N 0.979 115.483 114.554 -0.083 0.000 2.797 167 T HA 0.689 5.035 4.350 -0.006 0.000 0.279 167 T C -0.303 174.361 174.700 -0.059 0.000 0.991 167 T CA -0.208 61.874 62.100 -0.030 0.000 0.979 167 T CB 1.936 70.810 68.868 0.011 0.000 0.943 167 T HN 0.282 nan 8.240 nan 0.000 0.444 168 I N 2.389 122.912 120.570 -0.078 0.000 2.406 168 I HA 0.489 4.655 4.170 -0.006 0.000 0.290 168 I C 0.840 176.964 176.117 0.011 0.000 0.999 168 I CA -0.336 60.882 61.300 -0.137 0.000 1.124 168 I CB 1.687 39.401 38.000 -0.476 0.000 1.289 168 I HN 0.728 nan 8.210 nan 0.000 0.441 169 G N 5.711 114.582 108.800 0.117 0.000 2.333 169 G HA2 0.551 4.508 3.960 -0.006 0.000 0.290 169 G HA3 0.551 4.508 3.960 -0.006 0.000 0.290 169 G C -0.821 174.109 174.900 0.050 0.000 1.150 169 G CA -0.218 44.994 45.100 0.187 0.000 0.895 169 G HN 0.376 nan 8.290 nan 0.000 0.444 170 V N 3.519 123.477 119.914 0.073 0.000 2.525 170 V HA 0.652 4.768 4.120 -0.006 0.000 0.299 170 V C -0.166 175.974 176.094 0.077 0.000 1.034 170 V CA -0.740 61.649 62.300 0.149 0.000 0.863 170 V CB 1.618 33.579 31.823 0.230 0.000 0.999 170 V HN 1.026 nan 8.190 nan 0.000 0.423 171 K N 3.570 123.989 120.400 0.032 0.000 2.546 171 K HA 0.640 4.957 4.320 -0.006 0.000 0.264 171 K C -0.829 175.804 176.600 0.055 0.000 0.937 171 K CA -0.895 55.396 56.287 0.006 0.000 0.833 171 K CB 2.794 35.122 32.500 -0.286 0.000 1.378 171 K HN 0.671 nan 8.250 nan 0.000 0.432 172 E N 1.489 121.795 120.200 0.177 0.000 2.349 172 E HA 0.490 4.837 4.350 -0.006 0.000 0.262 172 E C 0.416 177.056 176.600 0.068 0.000 1.088 172 E CA -0.239 56.259 56.400 0.164 0.000 0.899 172 E CB 0.880 30.717 29.700 0.228 0.000 1.044 172 E HN 0.966 nan 8.360 nan 0.000 0.420 173 G N 1.856 110.689 108.800 0.055 0.000 2.553 173 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.242 173 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.242 173 G C -2.540 172.380 174.900 0.033 0.000 1.277 173 G CA -0.410 44.723 45.100 0.054 0.000 0.910 173 G HN 0.617 nan 8.290 nan 0.000 0.576 174 P HA 0.488 nan 4.420 nan 0.000 0.266 174 P C -0.104 177.272 177.300 0.126 0.000 1.215 174 P CA -0.047 63.141 63.100 0.147 0.000 0.763 174 P CB 1.017 32.863 31.700 0.243 0.000 0.806 178 S N 0.114 115.683 115.700 -0.218 0.000 2.576 178 S HA 0.610 5.077 4.470 -0.006 0.000 0.276 178 S C -0.078 174.504 174.600 -0.030 0.000 1.339 178 S CA -0.287 57.872 58.200 -0.069 0.000 1.039 178 S CB 0.999 64.192 63.200 -0.012 0.000 0.902 178 S HN 1.582 nan 8.310 nan 0.000 0.516 179 V N 2.532 122.473 119.914 0.044 0.000 2.531 179 V HA 0.574 4.690 4.120 -0.006 0.000 0.301 179 V C -0.951 175.187 176.094 0.073 0.000 1.034 179 V CA -0.722 61.624 62.300 0.077 0.000 0.865 179 V CB 1.760 33.688 31.823 0.174 0.000 0.995 179 V HN 0.969 nan 8.190 nan 0.000 0.424 180 D N 2.727 123.096 120.400 -0.053 0.000 2.857 180 D HA 0.409 5.046 4.640 -0.006 0.000 0.227 180 D C -0.717 175.378 176.300 -0.342 0.000 1.192 180 D CA -0.655 53.183 54.000 -0.270 0.000 0.857 180 D CB 2.970 43.454 40.800 -0.526 0.000 1.645 180 D HN 0.405 nan 8.370 nan 0.000 0.482 181 R N 1.370 121.642 120.500 -0.380 0.000 2.428 181 R HA 0.575 4.912 4.340 -0.006 0.000 0.294 181 R C -0.973 175.207 176.300 -0.201 0.000 1.000 181 R CA -0.535 55.409 56.100 -0.260 0.000 0.960 181 R CB 0.772 30.963 30.300 -0.181 0.000 1.076 181 R HN 0.426 nan 8.270 nan 0.000 0.475 182 F N 0.056 119.908 119.950 -0.163 0.000 2.588 182 F HA 0.570 5.093 4.527 -0.006 0.000 0.314 182 F C -1.219 174.529 175.800 -0.087 0.000 1.069 182 F CA -0.995 56.909 58.000 -0.160 0.000 0.931 182 F CB 1.698 40.648 39.000 -0.084 0.000 1.260 182 F HN 0.469 nan 8.300 nan 0.000 0.465 183 E N 3.318 123.516 120.200 -0.003 0.000 2.275 183 E HA 0.578 4.925 4.350 -0.006 0.000 0.270 183 E C -1.920 174.694 176.600 0.023 0.000 0.882 183 E CA -0.750 55.652 56.400 0.004 0.000 0.758 183 E CB 2.182 31.945 29.700 0.105 0.000 1.195 183 E HN 0.812 nan 8.360 nan 0.000 0.419 184 I N 3.992 124.637 120.570 0.124 0.000 2.418 184 I HA 0.341 4.507 4.170 -0.006 0.000 0.287 184 I C -0.704 175.480 176.117 0.112 0.000 1.008 184 I CA -1.115 60.280 61.300 0.159 0.000 1.104 184 I CB 1.925 40.090 38.000 0.276 0.000 1.264 184 I HN 0.246 nan 8.210 nan 0.000 0.438 185 V N 6.782 126.755 119.914 0.098 0.000 2.398 185 V HA 0.421 4.537 4.120 -0.006 0.000 0.286 185 V C 0.004 176.143 176.094 0.074 0.000 1.026 185 V CA -0.544 61.799 62.300 0.072 0.000 0.868 185 V CB 1.871 33.729 31.823 0.058 0.000 0.982 185 V HN 0.415 nan 8.190 nan 0.000 0.443 186 I N 6.188 126.793 120.570 0.058 0.000 2.354 186 I HA 0.517 4.684 4.170 -0.006 0.000 0.286 186 I C 0.043 176.182 176.117 0.036 0.000 1.007 186 I CA -0.389 60.941 61.300 0.050 0.000 1.167 186 I CB 1.218 39.240 38.000 0.038 0.000 1.320 186 I HN 0.775 nan 8.210 nan 0.000 0.458 187 K N 3.793 124.217 120.400 0.039 0.000 2.466 187 K HA 0.814 5.131 4.320 -0.006 0.000 0.260 187 K C 0.068 176.688 176.600 0.034 0.000 1.011 187 K CA -0.859 55.446 56.287 0.031 0.000 0.871 187 K CB 1.875 34.392 32.500 0.028 0.000 1.404 187 K HN 0.404 nan 8.250 nan 0.000 0.450 188 G N 0.833 109.650 108.800 0.029 0.000 2.486 188 G HA2 0.290 4.246 3.960 -0.006 0.000 0.272 188 G HA3 0.290 4.246 3.960 -0.006 0.000 0.272 188 G C -0.747 174.170 174.900 0.028 0.000 1.426 188 G CA -0.510 44.609 45.100 0.031 0.000 1.058 188 G HN 0.547 nan 8.290 nan 0.000 0.531 199 S N 1.946 117.656 115.700 0.017 0.000 2.336 199 S HA 0.229 4.696 4.470 -0.006 0.000 0.216 199 S C 0.496 175.109 174.600 0.022 0.000 1.032 199 S CA 0.705 58.913 58.200 0.014 0.000 0.973 199 S CB 0.070 63.273 63.200 0.006 0.000 0.888 199 S HN 0.660 nan 8.310 nan 0.000 0.455 200 I N 0.207 120.792 120.570 0.027 0.000 2.721 200 I HA 0.299 4.466 4.170 -0.006 0.000 0.292 200 I C -2.529 173.611 176.117 0.038 0.000 1.674 200 I CA -0.410 60.913 61.300 0.038 0.000 0.993 200 I CB 2.179 40.197 38.000 0.030 0.000 1.448 200 I HN -0.165 nan 8.210 nan 0.000 0.500 201 D N 7.680 128.114 120.400 0.056 0.000 2.441 201 D HA 0.480 5.117 4.640 -0.006 0.000 0.287 201 D C -2.033 174.248 176.300 -0.032 0.000 1.198 201 D CA -1.671 52.343 54.000 0.023 0.000 0.894 201 D CB 1.706 42.542 40.800 0.060 0.000 1.070 201 D HN 0.312 nan 8.370 nan 0.000 0.499 202 P HA -0.038 nan 4.420 nan 0.000 0.222 202 P C 1.742 178.990 177.300 -0.087 0.000 1.153 202 P CA 0.177 63.251 63.100 -0.044 0.000 0.798 202 P CB 0.872 32.566 31.700 -0.011 0.000 0.796 203 I N 0.628 121.148 120.570 -0.083 0.000 2.202 203 I HA -0.162 4.005 4.170 -0.006 0.000 0.242 203 I C 2.535 178.562 176.117 -0.150 0.000 1.091 203 I CA 1.555 62.806 61.300 -0.082 0.000 1.368 203 I CB -1.783 36.189 38.000 -0.047 0.000 1.058 203 I HN -0.066 nan 8.210 nan 0.000 0.410 204 A N 1.143 123.824 122.820 -0.231 0.000 1.908 204 A HA -0.154 4.162 4.320 -0.006 0.000 0.218 204 A C 2.601 179.786 177.584 -0.664 0.000 1.181 204 A CA 2.153 53.955 52.037 -0.393 0.000 0.627 204 A CB -0.792 17.957 19.000 -0.418 0.000 0.818 204 A HN 0.440 nan 8.150 nan 0.000 0.445 205 A N -0.083 122.285 122.820 -0.754 0.000 1.883 205 A HA 0.113 4.429 4.320 -0.006 0.000 0.217 205 A C 2.548 180.017 177.584 -0.191 0.000 1.186 205 A CA 2.339 54.073 52.037 -0.504 0.000 0.624 205 A CB -1.166 17.701 19.000 -0.220 0.000 0.822 205 A HN 1.153 nan 8.150 nan 0.000 0.444 206 A N -0.579 122.164 122.820 -0.128 0.000 1.940 206 A HA 0.077 4.393 4.320 -0.006 0.000 0.219 206 A C 2.415 179.980 177.584 -0.031 0.000 1.176 206 A CA 2.052 54.064 52.037 -0.042 0.000 0.631 206 A CB -1.413 17.573 19.000 -0.023 0.000 0.814 206 A HN 0.786 nan 8.150 nan 0.000 0.446 207 G N -1.222 107.538 108.800 -0.066 0.000 2.422 207 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.218 207 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.218 207 G C 1.590 176.484 174.900 -0.010 0.000 1.146 207 G CA 0.904 45.984 45.100 -0.034 0.000 0.769 207 G HN 0.557 nan 8.290 nan 0.000 0.547 208 Q N -0.182 119.603 119.800 -0.024 0.000 2.123 208 Q HA 0.094 4.430 4.340 -0.006 0.000 0.199 208 Q C 2.682 178.707 176.000 0.042 0.000 0.966 208 Q CA 0.539 56.359 55.803 0.029 0.000 0.845 208 Q CB -0.018 28.766 28.738 0.077 0.000 0.907 208 Q HN 0.545 nan 8.270 nan 0.000 0.439 209 I N 0.587 121.178 120.570 0.036 0.000 2.315 209 I HA -0.253 3.913 4.170 -0.006 0.000 0.248 209 I C 2.202 178.360 176.117 0.067 0.000 1.117 209 I CA 0.829 62.162 61.300 0.054 0.000 1.404 209 I CB -0.196 37.843 38.000 0.065 0.000 1.071 209 I HN 0.112 nan 8.210 nan 0.000 0.419 210 I N 0.201 120.810 120.570 0.065 0.000 2.163 210 I HA -0.307 3.859 4.170 -0.006 0.000 0.243 210 I C 2.510 178.667 176.117 0.066 0.000 1.085 210 I CA 1.511 62.856 61.300 0.076 0.000 1.347 210 I CB -0.295 37.742 38.000 0.061 0.000 1.044 210 I HN 0.145 nan 8.210 nan 0.000 0.408 211 S N 0.458 116.190 115.700 0.052 0.000 2.428 211 S HA -0.053 4.413 4.470 -0.006 0.000 0.230 211 S C 2.044 176.675 174.600 0.050 0.000 1.014 211 S CA 1.088 59.318 58.200 0.049 0.000 0.957 211 S CB -0.467 62.758 63.200 0.043 0.000 0.784 211 S HN 0.640 nan 8.310 nan 0.000 0.499 212 G N 1.546 110.376 108.800 0.051 0.000 2.394 212 G HA2 0.004 3.961 3.960 -0.006 0.000 0.215 212 G HA3 0.004 3.961 3.960 -0.006 0.000 0.215 212 G C 1.300 176.230 174.900 0.050 0.000 1.165 212 G CA 0.350 45.477 45.100 0.046 0.000 0.784 212 G HN 0.401 nan 8.290 nan 0.000 0.535 213 L N -0.416 120.839 121.223 0.053 0.000 2.071 213 L HA 0.174 4.510 4.340 -0.006 0.000 0.201 213 L C 1.902 178.811 176.870 0.065 0.000 1.076 213 L CA 0.284 55.153 54.840 0.049 0.000 0.755 213 L CB -0.592 41.490 42.059 0.039 0.000 0.915 213 L HN 0.239 nan 8.230 nan 0.000 0.445 227 A N 0.646 123.512 122.820 0.077 0.000 2.279 227 A HA 0.743 5.060 4.320 -0.006 0.000 0.303 227 A C -0.292 177.348 177.584 0.094 0.000 1.108 227 A CA -0.292 51.799 52.037 0.091 0.000 0.830 227 A CB 0.746 19.791 19.000 0.074 0.000 1.106 227 A HN -0.075 nan 8.150 nan 0.000 0.493 228 V N 2.073 122.049 119.914 0.104 0.000 2.350 228 V HA 0.316 4.433 4.120 -0.006 0.000 0.285 228 V C -0.341 175.825 176.094 0.119 0.000 1.014 228 V CA -0.516 61.847 62.300 0.105 0.000 0.831 228 V CB 1.124 33.012 31.823 0.109 0.000 1.000 228 V HN 0.580 nan 8.190 nan 0.000 0.433 229 V N 3.972 123.959 119.914 0.121 0.000 2.406 229 V HA 0.425 4.541 4.120 -0.006 0.000 0.272 229 V C 0.479 176.683 176.094 0.183 0.000 1.043 229 V CA 0.077 62.476 62.300 0.165 0.000 0.915 229 V CB 1.601 33.488 31.823 0.108 0.000 0.988 229 V HN 0.858 nan 8.190 nan 0.000 0.466 230 S N 6.423 122.263 115.700 0.233 0.000 2.667 230 S HA 0.575 5.042 4.470 -0.006 0.000 0.304 230 S C -0.527 174.182 174.600 0.182 0.000 1.135 230 S CA -0.585 57.715 58.200 0.165 0.000 1.125 230 S CB 0.187 63.445 63.200 0.097 0.000 0.996 230 S HN 0.541 nan 8.310 nan 0.000 0.474 231 I N 4.738 125.420 120.570 0.187 0.000 2.396 231 I HA 0.201 4.367 4.170 -0.006 0.000 0.289 231 I C 1.565 177.695 176.117 0.022 0.000 1.056 231 I CA -0.135 61.245 61.300 0.132 0.000 1.365 231 I CB 1.447 39.559 38.000 0.187 0.000 1.407 231 I HN 0.764 nan 8.210 nan 0.000 0.509 232 T N 2.364 116.881 114.554 -0.061 0.000 2.969 232 T HA 0.221 4.568 4.350 -0.006 0.000 0.250 232 T C 0.682 175.340 174.700 -0.069 0.000 1.021 232 T CA -0.236 61.824 62.100 -0.067 0.000 1.003 232 T CB 0.328 69.136 68.868 -0.101 0.000 1.040 232 T HN 0.517 nan 8.240 nan 0.000 0.492 233 R N 0.614 121.062 120.500 -0.086 0.000 2.574 233 R HA 0.647 4.983 4.340 -0.006 0.000 0.288 233 R C -2.311 173.962 176.300 -0.045 0.000 1.004 233 R CA -0.535 55.523 56.100 -0.069 0.000 0.895 233 R CB 2.354 32.597 30.300 -0.094 0.000 1.191 233 R HN 0.117 nan 8.270 nan 0.000 0.444 234 V N 4.044 123.944 119.914 -0.023 0.000 2.524 234 V HA 0.312 4.429 4.120 -0.006 0.000 0.297 234 V C -1.045 175.044 176.094 -0.008 0.000 1.035 234 V CA -0.771 61.526 62.300 -0.006 0.000 0.867 234 V CB 1.614 33.442 31.823 0.010 0.000 1.004 234 V HN 0.752 nan 8.190 nan 0.000 0.426 235 Q N 4.046 123.841 119.800 -0.007 0.000 2.340 235 Q HA 0.870 5.206 4.340 -0.006 0.000 0.268 235 Q C -1.003 174.997 176.000 -0.001 0.000 1.031 235 Q CA -0.312 55.487 55.803 -0.006 0.000 0.804 235 Q CB 2.221 30.951 28.738 -0.013 0.000 1.286 235 Q HN 1.093 nan 8.270 nan 0.000 0.448 236 A N 2.722 125.543 122.820 0.001 0.000 2.480 236 A HA 0.828 5.144 4.320 -0.006 0.000 0.289 236 A C 0.011 177.597 177.584 0.004 0.000 1.044 236 A CA 0.019 52.057 52.037 0.002 0.000 0.761 236 A CB 0.685 19.685 19.000 0.000 0.000 1.289 236 A HN 1.807 nan 8.150 nan 0.000 0.401 237 G N 1.064 109.865 108.800 0.001 0.000 2.796 237 G HA2 0.273 4.229 3.960 -0.006 0.000 0.571 237 G HA3 0.273 4.229 3.960 -0.006 0.000 0.571 237 G C 0.437 175.340 174.900 0.005 0.000 1.370 237 G CA 0.466 45.567 45.100 0.001 0.000 0.856 237 G HN 2.319 nan 8.290 nan 0.000 0.538 238 T N -3.911 110.645 114.554 0.004 0.000 3.100 238 T HA 0.604 4.951 4.350 -0.006 0.000 0.255 238 T C 0.913 175.628 174.700 0.026 0.000 0.893 238 T CA 1.435 63.541 62.100 0.011 0.000 0.882 238 T CB 0.057 68.925 68.868 -0.000 0.000 1.266 238 T HN 2.359 nan 8.240 nan 0.000 0.528 239 S N 0.676 116.382 115.700 0.009 0.000 2.569 239 S HA 0.511 4.977 4.470 -0.006 0.000 0.280 239 S C 0.563 175.168 174.600 0.008 0.000 1.111 239 S CA -0.744 57.462 58.200 0.011 0.000 0.887 239 S CB 1.151 64.298 63.200 -0.089 0.000 1.095 239 S HN 0.477 nan 8.310 nan 0.000 0.476 240 W N 2.686 123.985 121.300 -0.002 0.000 2.519 240 W HA -0.055 4.605 4.660 -0.001 0.000 0.266 240 W C 0.464 176.983 176.519 -0.000 0.000 1.253 240 W CA 1.443 58.788 57.345 -0.001 0.000 1.274 240 W CB -1.307 28.152 29.460 -0.001 0.000 1.114 240 W HN 0.818 nan 8.180 nan 0.000 0.596 241 N N 1.396 119.585 118.700 -0.850 0.000 2.432 241 N HA 0.006 4.743 4.740 -0.006 0.000 0.174 241 N C 0.283 175.567 175.510 -0.376 0.000 1.037 241 N CA 0.388 52.939 53.050 -0.831 0.000 0.892 241 N CB -0.934 36.777 38.487 -1.293 0.000 1.049 241 N HN -0.064 nan 8.380 nan 0.000 0.442 242 V N 2.200 121.943 119.914 -0.286 0.000 2.498 242 V HA 0.235 4.351 4.120 -0.006 0.000 0.279 242 V C 0.346 176.383 176.094 -0.095 0.000 1.048 242 V CA -0.784 61.418 62.300 -0.164 0.000 0.967 242 V CB 0.935 32.676 31.823 -0.136 0.000 0.988 242 V HN 0.164 nan 8.190 nan 0.000 0.473 243 I N 8.258 128.786 120.570 -0.069 0.000 2.517 243 I HA 0.197 4.364 4.170 -0.006 0.000 0.285 243 I C -1.622 174.477 176.117 -0.030 0.000 1.106 243 I CA -1.248 60.029 61.300 -0.038 0.000 1.402 243 I CB 0.432 38.415 38.000 -0.027 0.000 1.399 243 I HN 0.488 nan 8.210 nan 0.000 0.535 244 P HA 0.142 nan 4.420 nan 0.000 0.275 244 P C -0.483 176.811 177.300 -0.009 0.000 1.227 244 P CA -0.221 62.870 63.100 -0.015 0.000 0.781 244 P CB 1.299 32.993 31.700 -0.010 0.000 0.906 245 D N 0.202 120.598 120.400 -0.007 0.000 2.183 245 D HA -0.017 4.620 4.640 -0.006 0.000 0.205 245 D C 0.676 176.979 176.300 0.005 0.000 0.962 245 D CA 1.377 55.377 54.000 -0.000 0.000 0.849 245 D CB 0.307 41.107 40.800 -0.000 0.000 0.978 245 D HN 0.469 nan 8.370 nan 0.000 0.488 246 Q N -0.577 119.225 119.800 0.004 0.000 2.399 246 Q HA 0.749 5.085 4.340 -0.006 0.000 0.276 246 Q C -1.300 174.703 176.000 0.005 0.000 1.098 246 Q CA -0.977 54.831 55.803 0.008 0.000 0.827 246 Q CB 2.848 31.593 28.738 0.011 0.000 1.386 246 Q HN 0.008 nan 8.270 nan 0.000 0.443 247 A N 1.580 124.406 122.820 0.010 0.000 2.381 247 A HA 0.548 4.864 4.320 -0.006 0.000 0.299 247 A C -0.986 176.611 177.584 0.022 0.000 1.049 247 A CA -0.636 51.407 52.037 0.010 0.000 0.715 247 A CB 1.139 20.140 19.000 0.002 0.000 1.222 247 A HN 0.774 nan 8.150 nan 0.000 0.428 251 G N 0.049 108.162 108.800 -1.145 0.000 2.348 251 G HA2 0.550 4.507 3.960 -0.006 0.000 0.296 251 G HA3 0.550 4.507 3.960 -0.006 0.000 0.296 251 G C -1.214 173.321 174.900 -0.609 0.000 1.258 251 G CA -0.092 44.555 45.100 -0.756 0.000 0.868 251 G HN 1.015 nan 8.290 nan 0.000 0.488 252 T N -2.249 112.252 114.554 -0.088 0.000 2.893 252 T HA 0.735 5.081 4.350 -0.006 0.000 0.291 252 T C -0.814 174.058 174.700 0.286 0.000 1.028 252 T CA -0.740 61.394 62.100 0.057 0.000 0.995 252 T CB 1.948 70.784 68.868 -0.053 0.000 1.051 252 T HN 0.948 nan 8.240 nan 0.000 0.470 253 V N 2.163 122.221 119.914 0.240 0.000 2.513 253 V HA 0.623 4.739 4.120 -0.006 0.000 0.299 253 V C -0.049 176.124 176.094 0.132 0.000 1.035 253 V CA -0.984 61.463 62.300 0.246 0.000 0.889 253 V CB 1.509 33.579 31.823 0.412 0.000 0.988 253 V HN 0.846 nan 8.190 nan 0.000 0.440 254 R N 2.328 122.881 120.500 0.089 0.000 2.476 254 R HA 0.682 5.018 4.340 -0.006 0.000 0.305 254 R C -0.402 175.868 176.300 -0.051 0.000 0.965 254 R CA -0.444 55.646 56.100 -0.016 0.000 0.867 254 R CB 2.216 32.488 30.300 -0.047 0.000 1.176 254 R HN 0.925 nan 8.270 nan 0.000 0.447 255 T N -1.639 112.841 114.554 -0.123 0.000 2.907 255 T HA 0.508 4.854 4.350 -0.006 0.000 0.290 255 T C -0.016 174.506 174.700 -0.297 0.000 1.066 255 T CA -0.592 61.457 62.100 -0.085 0.000 1.012 255 T CB 1.142 70.035 68.868 0.041 0.000 1.184 255 T HN 0.361 nan 8.240 nan 0.000 0.522 256 F N -0.407 119.587 119.950 0.073 0.000 2.712 256 F HA 0.405 4.929 4.527 -0.006 0.000 0.297 256 F C 1.231 177.064 175.800 0.055 0.000 1.114 256 F CA -0.410 57.629 58.000 0.065 0.000 1.305 256 F CB 0.599 39.638 39.000 0.065 0.000 1.086 256 F HN 0.296 nan 8.300 nan 0.000 0.599 257 Q N 0.917 120.836 119.800 0.198 0.000 2.257 257 Q HA 0.264 4.601 4.340 -0.006 0.000 0.262 257 Q C 0.898 176.948 176.000 0.084 0.000 0.997 257 Q CA -0.438 55.441 55.803 0.126 0.000 0.873 257 Q CB 1.766 30.567 28.738 0.106 0.000 1.312 257 Q HN 0.003 nan 8.270 nan 0.000 0.450 258 K N 1.355 121.796 120.400 0.068 0.000 2.057 258 K HA -0.146 4.170 4.320 -0.006 0.000 0.206 258 K C 1.455 178.080 176.600 0.042 0.000 1.050 258 K CA 1.253 57.572 56.287 0.053 0.000 0.935 258 K CB 0.195 32.721 32.500 0.044 0.000 0.715 258 K HN 0.611 nan 8.250 nan 0.000 0.439 259 E N 1.228 121.449 120.200 0.033 0.000 2.072 259 E HA -0.094 4.253 4.350 -0.006 0.000 0.190 259 E C 2.055 178.659 176.600 0.007 0.000 0.982 259 E CA 1.100 57.509 56.400 0.015 0.000 0.803 259 E CB -0.521 29.185 29.700 0.010 0.000 0.755 259 E HN 0.140 nan 8.360 nan 0.000 0.453 260 A N 2.254 125.087 122.820 0.022 0.000 1.908 260 A HA -0.208 4.108 4.320 -0.006 0.000 0.218 260 A C 2.359 179.957 177.584 0.023 0.000 1.181 260 A CA 1.924 53.972 52.037 0.018 0.000 0.627 260 A CB -0.747 18.282 19.000 0.048 0.000 0.818 260 A HN 0.223 nan 8.150 nan 0.000 0.445 261 R N -0.881 119.652 120.500 0.055 0.000 2.120 261 R HA -0.193 4.143 4.340 -0.006 0.000 0.234 261 R C 2.318 178.640 176.300 0.037 0.000 1.123 261 R CA 1.818 57.980 56.100 0.103 0.000 0.975 261 R CB -0.142 30.238 30.300 0.133 0.000 0.866 261 R HN 0.656 nan 8.270 nan 0.000 0.446 262 Q N -0.415 119.377 119.800 -0.013 0.000 2.137 262 Q HA 0.032 4.369 4.340 -0.006 0.000 0.198 262 Q C 1.572 177.483 176.000 -0.149 0.000 0.960 262 Q CA 1.666 57.423 55.803 -0.077 0.000 0.847 262 Q CB 0.062 28.776 28.738 -0.040 0.000 0.915 262 Q HN 0.346 nan 8.270 nan 0.000 0.448 263 A N -0.207 122.548 122.820 -0.108 0.000 2.030 263 A HA 0.061 4.378 4.320 -0.006 0.000 0.215 263 A C 2.057 179.559 177.584 -0.138 0.000 1.164 263 A CA 0.919 52.889 52.037 -0.112 0.000 0.697 263 A CB -0.559 18.397 19.000 -0.073 0.000 0.827 263 A HN 0.374 nan 8.150 nan 0.000 0.457 264 V N -1.908 117.920 119.914 -0.144 0.000 2.358 264 V HA -0.075 4.042 4.120 -0.006 0.000 0.246 264 V C -0.086 175.860 176.094 -0.247 0.000 1.047 264 V CA 1.536 63.759 62.300 -0.128 0.000 1.035 264 V CB -2.253 29.551 31.823 -0.031 0.000 0.658 264 V HN 0.379 nan 8.190 nan 0.000 0.452 265 P HA -0.146 nan 4.420 nan 0.000 0.215 265 P C 1.653 178.569 177.300 -0.639 0.000 1.153 265 P CA 1.649 64.322 63.100 -0.711 0.000 0.853 265 P CB -0.038 30.869 31.700 -1.322 0.000 0.788 266 E N -0.907 119.025 120.200 -0.447 0.000 2.106 266 E HA -0.142 4.205 4.350 -0.006 0.000 0.192 266 E C 1.127 177.550 176.600 -0.295 0.000 0.984 266 E CA 0.656 56.846 56.400 -0.350 0.000 0.806 266 E CB -0.746 28.818 29.700 -0.226 0.000 0.750 266 E HN 0.452 nan 8.360 nan 0.000 0.458 270 R N 1.067 121.371 120.500 -0.327 0.000 2.083 270 R HA -0.052 4.284 4.340 -0.006 0.000 0.237 270 R C 1.795 177.969 176.300 -0.210 0.000 1.137 270 R CA 2.105 58.056 56.100 -0.250 0.000 0.951 270 R CB -0.161 29.963 30.300 -0.294 0.000 0.851 270 R HN 0.142 nan 8.270 nan 0.000 0.434 271 V N 0.788 120.557 119.914 -0.243 0.000 2.295 271 V HA -0.233 3.884 4.120 -0.006 0.000 0.246 271 V C 2.452 178.503 176.094 -0.072 0.000 1.049 271 V CA 1.985 64.193 62.300 -0.154 0.000 1.024 271 V CB -0.673 31.064 31.823 -0.142 0.000 0.648 271 V HN 0.551 nan 8.190 nan 0.000 0.447 272 A N -0.774 122.007 122.820 -0.065 0.000 1.898 272 A HA -0.255 4.061 4.320 -0.006 0.000 0.216 272 A C 2.239 179.835 177.584 0.021 0.000 1.181 272 A CA 1.987 54.033 52.037 0.015 0.000 0.620 272 A CB -0.478 18.570 19.000 0.080 0.000 0.819 272 A HN 0.603 nan 8.150 nan 0.000 0.442 273 E N -0.783 119.406 120.200 -0.019 0.000 2.072 273 E HA -0.073 4.274 4.350 -0.006 0.000 0.191 273 E C 2.093 178.692 176.600 -0.001 0.000 0.985 273 E CA 0.871 57.267 56.400 -0.006 0.000 0.801 273 E CB -0.326 29.351 29.700 -0.038 0.000 0.750 273 E HN 0.543 nan 8.360 nan 0.000 0.452 274 G N 1.007 109.793 108.800 -0.023 0.000 2.414 274 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.215 274 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.215 274 G C 1.567 176.480 174.900 0.022 0.000 1.188 274 G CA 0.805 45.895 45.100 -0.016 0.000 0.783 274 G HN 0.193 nan 8.290 nan 0.000 0.537 275 I N 1.556 122.154 120.570 0.047 0.000 2.163 275 I HA -0.217 3.950 4.170 -0.006 0.000 0.243 275 I C 3.312 179.554 176.117 0.208 0.000 1.085 275 I CA 1.083 62.458 61.300 0.125 0.000 1.347 275 I CB -0.234 37.841 38.000 0.125 0.000 1.044 275 I HN 0.248 nan 8.210 nan 0.000 0.408 276 A N 0.712 123.617 122.820 0.142 0.000 1.908 276 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 276 A C 2.535 180.205 177.584 0.143 0.000 1.181 276 A CA 1.927 54.054 52.037 0.151 0.000 0.627 276 A CB -0.890 18.166 19.000 0.092 0.000 0.818 276 A HN 0.446 nan 8.150 nan 0.000 0.445 277 A N -0.551 122.317 122.820 0.081 0.000 1.972 277 A HA 0.131 4.447 4.320 -0.006 0.000 0.219 277 A C 2.343 179.938 177.584 0.017 0.000 1.169 277 A CA 1.791 53.853 52.037 0.043 0.000 0.635 277 A CB -1.277 17.732 19.000 0.015 0.000 0.810 277 A HN 0.759 nan 8.150 nan 0.000 0.446 278 G N -1.948 106.853 108.800 0.001 0.000 2.432 278 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.219 278 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.219 278 G C 1.114 175.859 174.900 -0.258 0.000 1.135 278 G CA 1.010 46.027 45.100 -0.139 0.000 0.767 278 G HN 0.609 nan 8.290 nan 0.000 0.550 279 Y N 0.156 120.460 120.300 0.006 0.000 2.493 279 Y HA 0.368 4.914 4.550 -0.006 0.000 0.275 279 Y C 1.916 177.821 175.900 0.008 0.000 1.183 279 Y CA -0.144 57.961 58.100 0.009 0.000 1.258 279 Y CB 0.441 38.909 38.460 0.013 0.000 1.108 279 Y HN 0.242 nan 8.280 nan 0.000 0.521 280 G N 0.279 109.134 108.800 0.092 0.000 2.153 280 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.252 280 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.252 280 G C 0.234 175.178 174.900 0.072 0.000 0.994 280 G CA 0.214 45.352 45.100 0.062 0.000 0.698 280 G HN 0.636 nan 8.290 nan 0.000 0.521 281 A N -0.852 122.025 122.820 0.095 0.000 2.344 281 A HA 0.957 5.273 4.320 -0.006 0.000 0.307 281 A C 0.028 177.651 177.584 0.066 0.000 1.151 281 A CA 0.215 52.299 52.037 0.077 0.000 0.842 281 A CB 1.089 20.139 19.000 0.084 0.000 1.350 281 A HN 1.282 nan 8.150 nan 0.000 0.459 282 Q N -0.286 119.548 119.800 0.056 0.000 2.413 282 Q HA 0.777 5.114 4.340 -0.006 0.000 0.276 282 Q C -0.813 175.223 176.000 0.061 0.000 1.099 282 Q CA -0.892 54.943 55.803 0.053 0.000 0.814 282 Q CB 2.151 30.915 28.738 0.042 0.000 1.379 282 Q HN 1.024 nan 8.270 nan 0.000 0.436 283 A N 1.890 124.751 122.820 0.069 0.000 2.317 283 A HA 0.489 4.806 4.320 -0.006 0.000 0.327 283 A C -0.897 176.751 177.584 0.107 0.000 1.178 283 A CA -0.672 51.421 52.037 0.093 0.000 0.817 283 A CB 1.066 20.129 19.000 0.105 0.000 1.189 283 A HN 0.785 nan 8.150 nan 0.000 0.489 284 E N 1.069 121.342 120.200 0.122 0.000 2.133 284 E HA 0.394 4.741 4.350 -0.006 0.000 0.274 284 E C -1.745 174.973 176.600 0.195 0.000 0.930 284 E CA -0.128 56.352 56.400 0.133 0.000 0.770 284 E CB 1.727 31.483 29.700 0.094 0.000 1.104 284 E HN 0.533 nan 8.360 nan 0.000 0.403 285 F N 3.478 123.465 119.950 0.061 0.000 2.426 285 F HA 0.379 4.902 4.527 -0.006 0.000 0.348 285 F C -0.520 175.323 175.800 0.072 0.000 1.124 285 F CA -0.593 57.459 58.000 0.087 0.000 1.008 285 F CB 0.720 39.752 39.000 0.053 0.000 1.139 285 F HN 0.138 nan 8.300 nan 0.000 0.452 286 K N 6.110 126.272 120.400 -0.397 0.000 2.324 286 K HA 0.236 4.552 4.320 -0.006 0.000 0.253 286 K C -1.638 174.597 176.600 -0.609 0.000 0.932 286 K CA -0.800 55.250 56.287 -0.394 0.000 0.799 286 K CB 2.381 34.736 32.500 -0.241 0.000 1.154 286 K HN 0.689 nan 8.250 nan 0.000 0.425 287 W N 5.254 126.073 121.300 -0.803 0.000 2.600 287 W HA 0.407 5.063 4.660 -0.006 0.000 0.325 287 W C -1.914 174.189 176.519 -0.694 0.000 1.034 287 W CA -0.720 56.320 57.345 -0.508 0.000 1.226 287 W CB 0.868 30.285 29.460 -0.071 0.000 1.379 287 W HN 0.515 nan 8.180 nan 0.000 0.466 288 F N 6.422 126.122 119.950 -0.417 0.000 2.532 288 F HA 0.302 4.825 4.527 -0.006 0.000 0.365 288 F C -2.065 173.498 175.800 -0.396 0.000 1.112 288 F CA -2.265 55.564 58.000 -0.286 0.000 1.082 288 F CB 0.921 39.810 39.000 -0.184 0.000 1.319 288 F HN -0.017 nan 8.300 nan 0.000 0.457 289 P HA -0.016 nan 4.420 nan 0.000 0.264 289 P C -0.412 176.927 177.300 0.065 0.000 1.193 289 P CA 0.424 63.490 63.100 -0.055 0.000 0.763 289 P CB 0.900 32.651 31.700 0.085 0.000 0.810 290 Y N 4.170 124.412 120.300 -0.096 0.000 2.740 290 Y HA 0.427 4.974 4.550 -0.005 0.000 0.257 290 Y C -0.224 175.640 175.900 -0.060 0.000 1.064 290 Y CA 0.638 58.693 58.100 -0.075 0.000 1.351 290 Y CB 0.483 38.885 38.460 -0.096 0.000 1.439 290 Y HN 0.111 nan 8.280 nan 0.000 0.488 291 L N 2.769 123.992 121.223 -0.001 0.000 2.464 291 L HA 0.436 4.772 4.340 -0.006 0.000 0.266 291 L C -2.615 174.241 176.870 -0.023 0.000 0.965 291 L CA -2.242 52.542 54.840 -0.093 0.000 0.833 291 L CB 2.630 44.622 42.059 -0.113 0.000 1.296 291 L HN -0.013 nan 8.230 nan 0.000 0.405 292 P HA 0.035 nan 4.420 nan 0.000 0.273 292 P C -0.408 176.871 177.300 -0.034 0.000 1.250 292 P CA -0.302 62.786 63.100 -0.019 0.000 0.793 292 P CB 0.966 32.647 31.700 -0.031 0.000 1.011 293 S N -0.392 115.297 115.700 -0.018 0.000 2.565 293 S HA 0.147 4.614 4.470 -0.006 0.000 0.276 293 S C 0.042 174.638 174.600 -0.007 0.000 1.326 293 S CA -0.653 57.536 58.200 -0.019 0.000 1.045 293 S CB -0.181 63.025 63.200 0.010 0.000 0.918 293 S HN 0.180 nan 8.310 nan 0.000 0.505 294 V N 6.298 126.207 119.914 -0.007 0.000 2.409 294 V HA 0.137 4.253 4.120 -0.006 0.000 0.270 294 V C 0.354 176.462 176.094 0.024 0.000 1.019 294 V CA 0.129 62.422 62.300 -0.013 0.000 1.066 294 V CB -0.213 31.551 31.823 -0.099 0.000 1.021 294 V HN 0.856 nan 8.190 nan 0.000 0.476 295 Q N 4.210 124.028 119.800 0.031 0.000 2.348 295 Q HA 0.505 4.842 4.340 -0.006 0.000 0.265 295 Q C -0.741 175.279 176.000 0.033 0.000 0.998 295 Q CA -0.788 55.038 55.803 0.037 0.000 0.831 295 Q CB 1.360 30.127 28.738 0.048 0.000 1.251 295 Q HN 0.544 nan 8.270 nan 0.000 0.456 296 N N 2.629 121.310 118.700 -0.031 0.000 2.434 296 N HA 0.118 4.854 4.740 -0.006 0.000 0.272 296 N C -1.076 174.517 175.510 0.138 0.000 1.040 296 N CA -0.270 52.723 53.050 -0.095 0.000 0.956 296 N CB 1.187 39.295 38.487 -0.632 0.000 1.108 296 N HN 0.652 nan 8.380 nan 0.000 0.481 297 D N 1.037 121.649 120.400 0.353 0.000 2.348 297 D HA 0.101 4.737 4.640 -0.006 0.000 0.253 297 D C 1.096 177.641 176.300 0.408 0.000 1.161 297 D CA -0.106 54.104 54.000 0.350 0.000 0.876 297 D CB 0.919 41.955 40.800 0.392 0.000 1.160 297 D HN 0.666 nan 8.370 nan 0.000 0.459 298 G N 2.254 111.181 108.800 0.212 0.000 2.559 298 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.216 298 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.216 298 G C 1.465 176.374 174.900 0.015 0.000 1.126 298 G CA 1.152 46.354 45.100 0.169 0.000 0.778 298 G HN 0.611 nan 8.290 nan 0.000 0.543 299 T N -2.282 112.167 114.554 -0.175 0.000 3.035 299 T HA 0.069 4.415 4.350 -0.006 0.000 0.268 299 T C 1.734 176.155 174.700 -0.464 0.000 1.109 299 T CA 0.451 62.314 62.100 -0.395 0.000 1.119 299 T CB -0.389 68.109 68.868 -0.616 0.000 0.900 299 T HN 0.263 nan 8.240 nan 0.000 0.503 300 F N -0.270 119.709 119.950 0.049 0.000 2.695 300 F HA 0.443 4.966 4.527 -0.006 0.000 0.303 300 F C 1.712 177.253 175.800 -0.431 0.000 1.091 300 F CA -0.826 57.109 58.000 -0.109 0.000 1.300 300 F CB -0.037 39.009 39.000 0.077 0.000 1.071 300 F HN 0.070 nan 8.300 nan 0.000 0.578 301 L N 1.044 122.169 121.223 -0.164 0.000 1.989 301 L HA -0.242 4.095 4.340 -0.006 0.000 0.211 301 L C 1.897 178.688 176.870 -0.132 0.000 1.071 301 L CA 2.093 56.831 54.840 -0.170 0.000 0.749 301 L CB -0.923 41.192 42.059 0.094 0.000 0.890 301 L HN 0.127 nan 8.230 nan 0.000 0.431 302 N N -0.803 117.853 118.700 -0.073 0.000 2.069 302 N HA -0.221 4.516 4.740 -0.006 0.000 0.191 302 N C 1.793 177.252 175.510 -0.085 0.000 1.031 302 N CA 1.151 54.168 53.050 -0.055 0.000 0.852 302 N CB -0.251 38.213 38.487 -0.040 0.000 1.018 302 N HN 0.525 nan 8.380 nan 0.000 0.423 303 A N 1.346 124.101 122.820 -0.109 0.000 1.902 303 A HA -0.043 4.273 4.320 -0.006 0.000 0.217 303 A C 2.348 179.794 177.584 -0.231 0.000 1.181 303 A CA 1.718 53.664 52.037 -0.152 0.000 0.623 303 A CB -0.769 18.157 19.000 -0.123 0.000 0.818 303 A HN 0.366 nan 8.150 nan 0.000 0.443 304 A N -0.703 121.946 122.820 -0.285 0.000 1.972 304 A HA -0.043 4.274 4.320 -0.006 0.000 0.219 304 A C 2.412 179.991 177.584 -0.009 0.000 1.169 304 A CA 2.068 53.969 52.037 -0.227 0.000 0.635 304 A CB -0.641 18.112 19.000 -0.411 0.000 0.810 304 A HN 0.460 nan 8.150 nan 0.000 0.446 305 S N -0.097 115.586 115.700 -0.028 0.000 2.377 305 S HA -0.113 4.353 4.470 -0.006 0.000 0.223 305 S C 1.885 176.500 174.600 0.025 0.000 1.030 305 S CA 1.195 59.416 58.200 0.035 0.000 0.970 305 S CB -0.302 62.914 63.200 0.027 0.000 0.830 305 S HN 0.896 nan 8.310 nan 0.000 0.473 306 E N 1.831 122.014 120.200 -0.030 0.000 2.274 306 E HA 0.059 4.406 4.350 -0.006 0.000 0.194 306 E C 1.969 178.533 176.600 -0.060 0.000 0.996 306 E CA 0.832 57.208 56.400 -0.040 0.000 0.840 306 E CB -0.273 29.393 29.700 -0.056 0.000 0.772 306 E HN 0.434 nan 8.360 nan 0.000 0.491 307 A N 1.911 124.664 122.820 -0.112 0.000 1.898 307 A HA 0.024 4.341 4.320 -0.006 0.000 0.216 307 A C 2.495 180.088 177.584 0.015 0.000 1.181 307 A CA 1.662 53.587 52.037 -0.188 0.000 0.620 307 A CB -0.654 18.005 19.000 -0.569 0.000 0.819 307 A HN 0.403 nan 8.150 nan 0.000 0.442 308 A N -0.286 122.666 122.820 0.219 0.000 1.929 308 A HA 0.265 4.581 4.320 -0.006 0.000 0.216 308 A C 2.470 180.128 177.584 0.123 0.000 1.176 308 A CA 1.768 53.994 52.037 0.315 0.000 0.628 308 A CB -0.897 18.289 19.000 0.311 0.000 0.816 308 A HN 0.962 nan 8.150 nan 0.000 0.444 309 A N -0.057 122.799 122.820 0.060 0.000 1.877 309 A HA -0.160 4.156 4.320 -0.006 0.000 0.216 309 A C 2.227 179.789 177.584 -0.036 0.000 1.186 309 A CA 1.481 53.524 52.037 0.011 0.000 0.620 309 A CB -0.499 18.505 19.000 0.006 0.000 0.822 309 A HN 0.508 nan 8.150 nan 0.000 0.443 310 R N -0.782 119.689 120.500 -0.048 0.000 2.127 310 R HA -0.056 4.280 4.340 -0.006 0.000 0.238 310 R C 1.314 177.543 176.300 -0.119 0.000 1.134 310 R CA 1.403 57.458 56.100 -0.075 0.000 0.975 310 R CB -0.363 29.892 30.300 -0.076 0.000 0.865 310 R HN 0.528 nan 8.270 nan 0.000 0.447 311 L N -0.894 120.228 121.223 -0.168 0.000 2.607 311 L HA 0.259 4.596 4.340 -0.006 0.000 0.228 311 L C 0.984 177.526 176.870 -0.546 0.000 1.123 311 L CA 0.155 54.781 54.840 -0.357 0.000 0.890 311 L CB 0.568 42.379 42.059 -0.412 0.000 1.103 311 L HN 0.326 nan 8.230 nan 0.000 0.468 312 G N -0.392 108.231 108.800 -0.296 0.000 2.176 312 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.252 312 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.252 312 G C -0.004 174.812 174.900 -0.140 0.000 1.024 312 G CA -0.057 44.923 45.100 -0.201 0.000 0.755 312 G HN 0.375 nan 8.290 nan 0.000 0.507 313 Y N -0.596 119.726 120.300 0.037 0.000 2.458 313 Y HA 0.613 5.160 4.550 -0.006 0.000 0.322 313 Y C 0.912 176.830 175.900 0.029 0.000 1.259 313 Y CA -1.167 56.954 58.100 0.034 0.000 1.302 313 Y CB 0.834 39.321 38.460 0.046 0.000 1.314 313 Y HN 0.070 nan 8.280 nan 0.000 0.509 314 Q N 0.995 120.920 119.800 0.208 0.000 2.257 314 Q HA 0.366 4.703 4.340 -0.006 0.000 0.262 314 Q C -0.687 175.365 176.000 0.087 0.000 0.997 314 Q CA -0.601 55.272 55.803 0.117 0.000 0.873 314 Q CB 2.051 30.841 28.738 0.087 0.000 1.312 314 Q HN 0.788 nan 8.270 nan 0.000 0.450 315 T N -2.119 112.485 114.554 0.083 0.000 2.887 315 T HA 0.773 5.119 4.350 -0.006 0.000 0.288 315 T C 0.104 174.860 174.700 0.093 0.000 1.021 315 T CA -0.757 61.391 62.100 0.080 0.000 1.000 315 T CB 1.331 70.255 68.868 0.093 0.000 1.034 315 T HN 0.407 nan 8.240 nan 0.000 0.467 316 V N -0.577 119.402 119.914 0.109 0.000 3.074 316 V HA 0.651 4.767 4.120 -0.006 0.000 0.314 316 V C -0.466 175.735 176.094 0.178 0.000 1.117 316 V CA -1.344 61.037 62.300 0.135 0.000 1.014 316 V CB 1.321 33.217 31.823 0.121 0.000 1.057 316 V HN 1.111 nan 8.190 nan 0.000 0.438 317 H N 2.279 121.409 119.070 0.100 0.000 2.955 317 H HA 0.632 5.185 4.556 -0.006 0.000 0.290 317 H C 0.564 175.978 175.328 0.143 0.000 1.047 317 H CA 0.718 56.830 56.048 0.107 0.000 1.484 317 H CB 0.551 30.362 29.762 0.081 0.000 1.501 317 H HN 1.228 nan 8.280 nan 0.000 0.521 318 A N 5.199 127.897 122.820 -0.203 0.000 2.524 318 A HA 0.072 4.389 4.320 -0.006 0.000 0.250 318 A C 0.276 177.885 177.584 0.041 0.000 1.078 318 A CA -0.264 51.785 52.037 0.019 0.000 0.761 318 A CB -0.102 18.805 19.000 -0.155 0.000 1.012 318 A HN 0.909 nan 8.150 nan 0.000 0.500 319 E N 1.946 122.322 120.200 0.293 0.000 2.331 319 E HA 0.178 4.525 4.350 -0.006 0.000 0.272 319 E C -0.127 176.690 176.600 0.363 0.000 1.036 319 E CA -0.231 56.304 56.400 0.224 0.000 0.864 319 E CB 0.680 30.463 29.700 0.137 0.000 1.035 319 E HN 0.755 nan 8.360 nan 0.000 0.408 320 Q N 0.948 120.857 119.800 0.181 0.000 2.394 320 Q HA 0.171 4.507 4.340 -0.006 0.000 0.248 320 Q C -0.473 175.735 176.000 0.347 0.000 0.992 320 Q CA 0.185 56.122 55.803 0.223 0.000 0.888 320 Q CB 1.225 29.869 28.738 -0.156 0.000 1.257 320 Q HN 0.265 nan 8.270 nan 0.000 0.462 321 S N 0.802 116.824 115.700 0.537 0.000 2.482 321 S HA 0.398 4.865 4.470 -0.006 0.000 0.303 321 S C -2.100 172.780 174.600 0.466 0.000 1.091 321 S CA -1.875 56.597 58.200 0.455 0.000 1.057 321 S CB 0.969 64.521 63.200 0.586 0.000 1.031 321 S HN 0.360 nan 8.310 nan 0.000 0.485 322 P HA 0.158 nan 4.420 nan 0.000 0.233 322 P C 0.675 178.064 177.300 0.148 0.000 1.167 322 P CA 0.252 63.498 63.100 0.244 0.000 0.770 322 P CB -0.186 31.618 31.700 0.172 0.000 0.837 323 G N -0.218 108.704 108.800 0.202 0.000 2.599 323 G HA2 0.456 4.413 3.960 -0.006 0.000 0.264 323 G HA3 0.456 4.413 3.960 -0.006 0.000 0.264 323 G C -0.020 174.953 174.900 0.122 0.000 1.200 323 G CA -0.196 45.001 45.100 0.161 0.000 0.896 323 G HN 0.200 nan 8.290 nan 0.000 0.536 324 G N -0.671 108.180 108.800 0.085 0.000 2.416 324 G HA2 0.566 4.522 3.960 -0.006 0.000 0.329 324 G HA3 0.566 4.522 3.960 -0.006 0.000 0.329 324 G C -0.967 173.945 174.900 0.020 0.000 1.173 324 G CA -0.319 44.812 45.100 0.051 0.000 0.929 324 G HN 0.408 nan 8.290 nan 0.000 0.475 325 E N 0.750 120.923 120.200 -0.045 0.000 2.256 325 E HA 0.120 4.466 4.350 -0.006 0.000 0.268 325 E C -0.165 176.365 176.600 -0.118 0.000 0.877 325 E CA -0.526 55.822 56.400 -0.086 0.000 0.757 325 E CB 2.118 31.692 29.700 -0.211 0.000 1.183 325 E HN 0.641 nan 8.360 nan 0.000 0.418 326 D N 3.198 123.529 120.400 -0.115 0.000 2.363 326 D HA -0.138 4.499 4.640 -0.006 0.000 0.226 326 D C 1.365 177.511 176.300 -0.258 0.000 1.020 326 D CA 0.072 53.949 54.000 -0.206 0.000 0.892 326 D CB -0.349 40.311 40.800 -0.233 0.000 0.900 326 D HN 0.364 nan 8.370 nan 0.000 0.531 327 F N 1.810 121.600 119.950 -0.267 0.000 2.250 327 F HA -0.113 4.410 4.527 -0.006 0.000 0.301 327 F C 2.315 178.012 175.800 -0.172 0.000 1.077 327 F CA 1.373 59.287 58.000 -0.144 0.000 1.348 327 F CB -0.166 38.693 39.000 -0.235 0.000 1.040 327 F HN 0.072 nan 8.300 nan 0.000 0.509 328 A N 0.427 123.154 122.820 -0.155 0.000 1.978 328 A HA -0.167 4.150 4.320 -0.006 0.000 0.220 328 A C 2.281 179.727 177.584 -0.231 0.000 1.170 328 A CA 1.711 53.650 52.037 -0.162 0.000 0.636 328 A CB -1.094 17.838 19.000 -0.114 0.000 0.810 328 A HN 0.508 nan 8.150 nan 0.000 0.448 329 L N -1.958 119.069 121.223 -0.327 0.000 2.083 329 L HA -0.240 4.097 4.340 -0.006 0.000 0.209 329 L C 2.547 179.221 176.870 -0.327 0.000 1.083 329 L CA 1.551 56.189 54.840 -0.337 0.000 0.752 329 L CB -0.663 41.147 42.059 -0.415 0.000 0.899 329 L HN 0.553 nan 8.230 nan 0.000 0.433 330 Y N -0.156 119.948 120.300 -0.328 0.000 2.181 330 Y HA -0.292 4.255 4.550 -0.006 0.000 0.288 330 Y C 2.705 178.405 175.900 -0.333 0.000 1.146 330 Y CA 0.954 58.826 58.100 -0.380 0.000 1.164 330 Y CB -0.263 37.821 38.460 -0.626 0.000 0.982 330 Y HN 0.212 nan 8.280 nan 0.000 0.515 331 Q N 0.094 119.769 119.800 -0.209 0.000 2.437 331 Q HA -0.153 4.183 4.340 -0.006 0.000 0.210 331 Q C 1.698 177.659 176.000 -0.065 0.000 0.972 331 Q CA 0.805 56.530 55.803 -0.130 0.000 0.903 331 Q CB -0.035 28.645 28.738 -0.097 0.000 0.967 331 Q HN 0.580 nan 8.270 nan 0.000 0.486 332 E N 0.161 120.315 120.200 -0.076 0.000 2.268 332 E HA -0.131 4.215 4.350 -0.006 0.000 0.195 332 E C 1.404 177.986 176.600 -0.030 0.000 0.995 332 E CA 0.656 57.028 56.400 -0.046 0.000 0.836 332 E CB 0.339 30.005 29.700 -0.057 0.000 0.763 332 E HN 0.178 nan 8.360 nan 0.000 0.491 333 K N -0.072 120.306 120.400 -0.035 0.000 2.240 333 K HA 0.196 4.512 4.320 -0.006 0.000 0.202 333 K C 1.398 177.988 176.600 -0.016 0.000 1.053 333 K CA 0.390 56.664 56.287 -0.021 0.000 0.973 333 K CB 0.555 33.046 32.500 -0.015 0.000 0.924 333 K HN 0.151 nan 8.250 nan 0.000 0.477 334 I N -1.052 119.500 120.570 -0.030 0.000 2.934 334 I HA 0.467 4.633 4.170 -0.006 0.000 0.306 334 I C -2.904 173.208 176.117 -0.009 0.000 1.110 334 I CA -2.970 58.316 61.300 -0.023 0.000 1.019 334 I CB 2.175 40.143 38.000 -0.053 0.000 1.227 334 I HN -0.274 nan 8.210 nan 0.000 0.434 335 P HA 0.320 nan 4.420 nan 0.000 0.266 335 P C -0.353 176.995 177.300 0.080 0.000 1.195 335 P CA 0.156 63.365 63.100 0.182 0.000 0.768 335 P CB 0.647 32.569 31.700 0.369 0.000 0.838 336 G N 1.076 109.964 108.800 0.147 0.000 2.692 336 G HA2 0.651 4.607 3.960 -0.006 0.000 0.291 336 G HA3 0.651 4.607 3.960 -0.006 0.000 0.291 336 G C -2.300 172.791 174.900 0.317 0.000 1.423 336 G CA -0.370 44.724 45.100 -0.010 0.000 0.843 336 G HN 0.342 nan 8.290 nan 0.000 0.486 337 F N 0.363 120.415 119.950 0.170 0.000 2.573 337 F HA 0.701 5.224 4.527 -0.006 0.000 0.316 337 F C -1.560 174.473 175.800 0.390 0.000 1.148 337 F CA -0.983 57.245 58.000 0.380 0.000 0.940 337 F CB 2.230 41.526 39.000 0.493 0.000 1.214 337 F HN 0.411 nan 8.300 nan 0.000 0.448 338 F N 6.819 126.683 119.950 -0.143 0.000 2.493 338 F HA 0.703 5.227 4.527 -0.006 0.000 0.329 338 F C -1.154 174.471 175.800 -0.292 0.000 1.126 338 F CA -0.853 56.974 58.000 -0.290 0.000 0.937 338 F CB 1.255 39.973 39.000 -0.470 0.000 1.146 338 F HN 0.315 nan 8.300 nan 0.000 0.442 339 V N 2.356 121.985 119.914 -0.474 0.000 2.919 339 V HA 0.601 4.717 4.120 -0.006 0.000 0.316 339 V C -0.566 175.348 176.094 -0.300 0.000 1.077 339 V CA -1.208 60.907 62.300 -0.307 0.000 0.977 339 V CB 1.240 33.045 31.823 -0.031 0.000 1.039 339 V HN 0.888 nan 8.190 nan 0.000 0.441 343 T N -1.040 113.473 114.554 -0.068 0.000 3.087 343 T HA 0.259 4.605 4.350 -0.006 0.000 0.283 343 T C 0.720 175.323 174.700 -0.161 0.000 0.956 343 T CA 0.471 62.465 62.100 -0.176 0.000 0.894 343 T CB -0.193 68.491 68.868 -0.306 0.000 1.160 343 T HN 1.318 nan 8.240 nan 0.000 0.532 344 N N 1.250 119.881 118.700 -0.114 0.000 2.667 344 N HA -0.146 4.590 4.740 -0.006 0.000 0.263 344 N C 0.455 175.879 175.510 -0.144 0.000 1.038 344 N CA 0.328 53.312 53.050 -0.110 0.000 0.749 344 N CB -1.071 37.363 38.487 -0.088 0.000 0.892 344 N HN 0.740 nan 8.380 nan 0.000 0.546 345 G N -0.195 108.504 108.800 -0.168 0.000 2.543 345 G HA2 0.420 4.377 3.960 -0.006 0.000 0.290 345 G HA3 0.420 4.377 3.960 -0.006 0.000 0.290 345 G C 1.007 175.796 174.900 -0.183 0.000 1.310 345 G CA 0.500 45.464 45.100 -0.227 0.000 1.025 345 G HN 0.467 nan 8.290 nan 0.000 0.502 346 T N -3.351 111.082 114.554 -0.202 0.000 2.987 346 T HA 0.302 4.648 4.350 -0.006 0.000 0.248 346 T C 0.391 174.989 174.700 -0.171 0.000 0.997 346 T CA 0.142 62.146 62.100 -0.161 0.000 1.013 346 T CB 0.443 69.224 68.868 -0.145 0.000 1.077 346 T HN 0.361 nan 8.240 nan 0.000 0.483 347 E N 1.859 121.958 120.200 -0.168 0.000 2.320 347 E HA 0.400 4.747 4.350 -0.006 0.000 0.264 347 E C -0.590 176.020 176.600 0.016 0.000 0.923 347 E CA -0.648 55.660 56.400 -0.154 0.000 0.796 347 E CB 2.050 31.600 29.700 -0.250 0.000 1.262 347 E HN 0.706 nan 8.360 nan 0.000 0.428 348 E N 0.560 120.774 120.200 0.023 0.000 2.342 348 E HA 0.152 4.498 4.350 -0.006 0.000 0.257 348 E C -0.387 176.404 176.600 0.318 0.000 1.150 348 E CA -0.766 55.643 56.400 0.014 0.000 0.926 348 E CB 0.454 30.087 29.700 -0.112 0.000 1.074 348 E HN 0.274 nan 8.360 nan 0.000 0.449 349 W N 0.920 122.366 121.300 0.243 0.000 2.391 349 W HA -0.033 4.623 4.660 -0.006 0.000 0.339 349 W C 0.975 177.619 176.519 0.209 0.000 1.252 349 W CA 0.788 58.216 57.345 0.138 0.000 1.304 349 W CB -1.015 28.512 29.460 0.113 0.000 1.179 349 W HN 0.884 nan 8.180 nan 0.000 0.567 350 H N -2.339 116.775 119.070 0.074 0.000 3.636 350 H HA -0.237 4.316 4.556 -0.006 0.000 0.179 350 H C 0.423 175.807 175.328 0.094 0.000 0.968 350 H CA 1.107 57.179 56.048 0.040 0.000 1.220 350 H CB -1.373 28.427 29.762 0.063 0.000 1.023 350 H HN 0.551 nan 8.280 nan 0.000 0.366 351 H N 2.551 121.754 119.070 0.221 0.000 2.764 351 H HA 0.042 4.594 4.556 -0.006 0.000 0.341 351 H C -1.551 173.876 175.328 0.165 0.000 1.072 351 H CA -1.062 55.093 56.048 0.179 0.000 1.444 351 H CB 1.152 31.030 29.762 0.193 0.000 1.458 351 H HN -0.047 nan 8.280 nan 0.000 0.572 352 P HA -0.160 nan 4.420 nan 0.000 0.218 352 P C 0.166 177.593 177.300 0.211 0.000 1.146 352 P CA 1.842 64.968 63.100 0.042 0.000 0.813 352 P CB 0.270 31.921 31.700 -0.081 0.000 0.778 353 A N -1.998 121.090 122.820 0.447 0.000 2.423 353 A HA 0.172 4.489 4.320 -0.006 0.000 0.246 353 A C 0.405 178.142 177.584 0.254 0.000 1.278 353 A CA -0.649 51.573 52.037 0.309 0.000 0.903 353 A CB -1.375 17.777 19.000 0.254 0.000 0.997 353 A HN 0.122 nan 8.150 nan 0.000 0.510 354 F N 2.791 122.860 119.950 0.199 0.000 2.623 354 F HA 0.286 4.810 4.527 -0.006 0.000 0.386 354 F C 0.725 176.595 175.800 0.116 0.000 1.068 354 F CA 1.361 59.454 58.000 0.154 0.000 1.265 354 F CB 0.563 39.694 39.000 0.218 0.000 1.026 354 F HN 0.220 nan 8.300 nan 0.000 0.568 355 T N 4.832 118.945 114.554 -0.734 0.000 2.865 355 T HA 0.776 5.122 4.350 -0.006 0.000 0.294 355 T C -0.917 173.317 174.700 -0.776 0.000 1.119 355 T CA -0.859 60.903 62.100 -0.564 0.000 1.007 355 T CB 1.891 70.593 68.868 -0.277 0.000 1.225 355 T HN 0.947 nan 8.240 nan 0.000 0.515 356 L N -1.875 119.088 121.223 -0.433 0.000 2.506 356 L HA 0.757 5.094 4.340 -0.006 0.000 0.257 356 L C -1.396 175.330 176.870 -0.240 0.000 0.964 356 L CA -0.936 53.681 54.840 -0.372 0.000 0.836 356 L CB 1.827 43.638 42.059 -0.413 0.000 1.384 356 L HN 0.617 nan 8.230 nan 0.000 0.410 357 D N 1.253 121.522 120.400 -0.218 0.000 2.317 357 D HA 0.149 4.785 4.640 -0.006 0.000 0.252 357 D C 0.450 176.679 176.300 -0.117 0.000 1.174 357 D CA 0.164 54.085 54.000 -0.132 0.000 0.866 357 D CB 1.531 42.269 40.800 -0.104 0.000 1.127 357 D HN 0.837 nan 8.370 nan 0.000 0.467 358 E N 2.141 122.312 120.200 -0.049 0.000 2.478 358 E HA -0.099 4.248 4.350 -0.006 0.000 0.198 358 E C 1.108 177.807 176.600 0.164 0.000 1.046 358 E CA 0.320 56.733 56.400 0.023 0.000 0.870 358 E CB 0.428 30.104 29.700 -0.040 0.000 0.818 358 E HN 0.488 nan 8.360 nan 0.000 0.527 359 E N 0.419 120.686 120.200 0.112 0.000 2.265 359 E HA -0.155 4.192 4.350 -0.006 0.000 0.196 359 E C 1.928 178.563 176.600 0.059 0.000 0.996 359 E CA 0.748 57.205 56.400 0.096 0.000 0.832 359 E CB -0.057 29.662 29.700 0.032 0.000 0.756 359 E HN 0.260 nan 8.360 nan 0.000 0.491 360 A N 0.920 123.780 122.820 0.067 0.000 2.121 360 A HA -0.085 4.232 4.320 -0.006 0.000 0.218 360 A C 2.238 180.044 177.584 0.370 0.000 1.154 360 A CA 0.550 52.661 52.037 0.124 0.000 0.679 360 A CB -0.513 18.484 19.000 -0.005 0.000 0.795 360 A HN 0.158 nan 8.150 nan 0.000 0.458 361 L N -0.913 120.561 121.223 0.419 0.000 2.083 361 L HA -0.157 4.179 4.340 -0.006 0.000 0.209 361 L C 2.782 179.775 176.870 0.206 0.000 1.083 361 L CA 1.738 56.788 54.840 0.351 0.000 0.752 361 L CB -0.680 41.563 42.059 0.307 0.000 0.899 361 L HN 0.349 nan 8.230 nan 0.000 0.433 362 T N -0.718 113.909 114.554 0.123 0.000 2.701 362 T HA -0.157 4.190 4.350 -0.006 0.000 0.263 362 T C 2.002 176.792 174.700 0.151 0.000 1.040 362 T CA 1.445 63.599 62.100 0.089 0.000 1.147 362 T CB -0.294 68.516 68.868 -0.096 0.000 0.865 362 T HN 0.042 nan 8.240 nan 0.000 0.426 363 V N 2.023 121.957 119.914 0.033 0.000 2.231 363 V HA -0.255 3.862 4.120 -0.006 0.000 0.248 363 V C 2.916 179.048 176.094 0.063 0.000 1.054 363 V CA 2.047 64.225 62.300 -0.203 0.000 1.015 363 V CB -1.326 30.209 31.823 -0.481 0.000 0.638 363 V HN 0.565 nan 8.190 nan 0.000 0.444 364 A N 0.564 123.484 122.820 0.166 0.000 1.898 364 A HA -0.172 4.145 4.320 -0.006 0.000 0.216 364 A C 2.525 180.332 177.584 0.372 0.000 1.181 364 A CA 2.171 54.384 52.037 0.294 0.000 0.620 364 A CB -0.747 18.384 19.000 0.218 0.000 0.819 364 A HN 0.698 nan 8.150 nan 0.000 0.442 365 S N -0.102 115.752 115.700 0.256 0.000 2.368 365 S HA -0.252 4.214 4.470 -0.006 0.000 0.225 365 S C 1.976 176.755 174.600 0.298 0.000 1.030 365 S CA 1.420 59.780 58.200 0.267 0.000 0.999 365 S CB -0.632 62.727 63.200 0.266 0.000 0.844 365 S HN 0.681 nan 8.310 nan 0.000 0.459 366 Q N -0.320 119.657 119.800 0.296 0.000 2.079 366 Q HA -0.092 4.244 4.340 -0.006 0.000 0.200 366 Q C 2.036 178.185 176.000 0.249 0.000 0.974 366 Q CA 1.571 57.528 55.803 0.257 0.000 0.840 366 Q CB -0.404 28.515 28.738 0.303 0.000 0.898 366 Q HN 0.739 nan 8.270 nan 0.000 0.430 367 Y N 0.333 120.745 120.300 0.186 0.000 2.128 367 Y HA -0.257 4.289 4.550 -0.006 0.000 0.284 367 Y C 1.669 177.509 175.900 -0.101 0.000 1.154 367 Y CA 1.615 59.739 58.100 0.041 0.000 1.149 367 Y CB -0.297 38.138 38.460 -0.042 0.000 0.976 367 Y HN -0.002 nan 8.280 nan 0.000 0.505 368 F N -0.499 119.471 119.950 0.034 0.000 2.325 368 F HA -0.013 4.511 4.527 -0.006 0.000 0.299 368 F C 2.462 178.202 175.800 -0.099 0.000 1.090 368 F CA 0.843 58.791 58.000 -0.087 0.000 1.392 368 F CB -0.697 38.333 39.000 0.049 0.000 1.053 368 F HN 0.153 nan 8.300 nan 0.000 0.521 369 A N -0.326 122.576 122.820 0.138 0.000 1.898 369 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 369 A C 2.046 179.603 177.584 -0.045 0.000 1.181 369 A CA 1.860 53.943 52.037 0.075 0.000 0.620 369 A CB -0.568 18.489 19.000 0.095 0.000 0.819 369 A HN 0.288 nan 8.150 nan 0.000 0.442 370 E N -0.533 119.599 120.200 -0.112 0.000 2.107 370 E HA -0.082 4.264 4.350 -0.006 0.000 0.191 370 E C 1.792 178.222 176.600 -0.284 0.000 0.982 370 E CA 0.790 57.087 56.400 -0.172 0.000 0.809 370 E CB -0.312 29.294 29.700 -0.157 0.000 0.756 370 E HN 0.404 nan 8.360 nan 0.000 0.459 371 L N 0.331 121.272 121.223 -0.470 0.000 2.012 371 L HA -0.100 4.237 4.340 -0.006 0.000 0.210 371 L C 2.141 178.740 176.870 -0.452 0.000 1.073 371 L CA 2.263 56.745 54.840 -0.597 0.000 0.748 371 L CB -0.991 40.507 42.059 -0.936 0.000 0.891 371 L HN 0.164 nan 8.230 nan 0.000 0.431 372 A N -1.107 121.521 122.820 -0.320 0.000 1.883 372 A HA -0.191 4.125 4.320 -0.006 0.000 0.217 372 A C 2.268 179.763 177.584 -0.147 0.000 1.186 372 A CA 2.272 54.182 52.037 -0.212 0.000 0.624 372 A CB -1.222 17.721 19.000 -0.096 0.000 0.822 372 A HN 0.326 nan 8.150 nan 0.000 0.444 373 V N 0.048 119.889 119.914 -0.121 0.000 2.343 373 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 373 V C 2.425 178.463 176.094 -0.094 0.000 1.051 373 V CA 2.099 64.348 62.300 -0.085 0.000 1.036 373 V CB -0.685 31.096 31.823 -0.071 0.000 0.654 373 V HN 0.573 nan 8.190 nan 0.000 0.451 374 I N -0.557 119.931 120.570 -0.137 0.000 2.252 374 I HA -0.180 3.987 4.170 -0.006 0.000 0.245 374 I C 2.375 178.436 176.117 -0.094 0.000 1.102 374 I CA 1.085 62.311 61.300 -0.123 0.000 1.385 374 I CB -0.384 37.518 38.000 -0.163 0.000 1.064 374 I HN 0.126 nan 8.210 nan 0.000 0.414 375 V N 1.099 120.932 119.914 -0.135 0.000 2.287 375 V HA -0.283 3.834 4.120 -0.006 0.000 0.248 375 V C 2.356 178.469 176.094 0.031 0.000 1.053 375 V CA 1.774 64.051 62.300 -0.039 0.000 1.027 375 V CB -0.528 31.208 31.823 -0.146 0.000 0.646 375 V HN 0.378 nan 8.190 nan 0.000 0.447 376 L N -0.428 120.791 121.223 -0.006 0.000 2.265 376 L HA -0.173 4.163 4.340 -0.006 0.000 0.215 376 L C 2.478 179.355 176.870 0.013 0.000 1.117 376 L CA 1.267 56.116 54.840 0.015 0.000 0.782 376 L CB -0.547 41.511 42.059 -0.002 0.000 0.914 376 L HN 0.429 nan 8.230 nan 0.000 0.441 377 E N -0.462 119.737 120.200 -0.003 0.000 2.106 377 E HA -0.162 4.185 4.350 -0.006 0.000 0.192 377 E C 1.899 178.504 176.600 0.008 0.000 0.984 377 E CA 1.827 58.225 56.400 -0.004 0.000 0.806 377 E CB 0.104 29.792 29.700 -0.020 0.000 0.750 377 E HN 0.567 nan 8.360 nan 0.000 0.458 378 T N -1.516 113.051 114.554 0.022 0.000 2.990 378 T HA 0.227 4.574 4.350 -0.006 0.000 0.250 378 T C 1.039 175.770 174.700 0.052 0.000 1.041 378 T CA -0.365 61.751 62.100 0.028 0.000 1.010 378 T CB 0.287 69.166 68.868 0.019 0.000 1.003 378 T HN -0.041 nan 8.240 nan 0.000 0.499 379 I N 0.000 120.624 120.570 0.091 0.000 2.984 379 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 379 I CA 0.000 61.375 61.300 0.124 0.000 1.566 379 I CB 0.000 38.128 38.000 0.214 0.000 1.214 379 I HN 0.000 nan 8.210 nan 0.000 0.494