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 2wy7_1_A DATA FIRST_RESID 11 DATA SEQUENCE AERLKHLIVT PSGAGEQNMI GMTPTVIAVH YLDETEQWEK FGLEKRQGAL DATA SEQUENCE ELIKKGYTQQ LAFRQPSSAF AAFVKRAPST WLTAYVVKVF SLAVNLIAID DATA SEQUENCE SQVLcGAVKW LILEKQKPDG VFQEDAPVIH QEMIGGLRNN NEKDMALTAF DATA SEQUENCE VLISLQEAKD IcEEQVNSLP GSITKAGDFL EANYMNLQRS YTVAIAGYAL DATA SEQUENCE AQMGRLKGPL LNKFLTTAKD KNRWEDPGKQ LYNVEATSYA LLALLQLKDF DATA SEQUENCE DFVPPVVRWL NEQRYYGGGY GSTQATFMVF QALAQYQKDA P 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.707 177.584 0.205 0.000 1.274 11 A CA 0.000 52.186 52.037 0.249 0.000 0.836 11 A CB 0.000 19.121 19.000 0.201 0.000 0.831 12 E N 0.014 120.295 120.200 0.135 0.000 2.526 12 E HA 0.266 4.617 4.350 0.001 0.000 0.208 12 E C 1.034 177.660 176.600 0.043 0.000 0.997 12 E CA -0.024 56.441 56.400 0.108 0.000 0.961 12 E CB 0.307 30.022 29.700 0.025 0.000 1.030 12 E HN 0.497 nan 8.360 nan 0.000 0.483 13 R N 0.260 120.747 120.500 -0.021 0.000 2.426 13 R HA 0.188 4.529 4.340 0.001 0.000 0.263 13 R C 0.361 176.660 176.300 -0.001 0.000 0.961 13 R CA -0.009 56.000 56.100 -0.151 0.000 1.086 13 R CB 0.218 30.177 30.300 -0.569 0.000 1.186 13 R HN 0.021 nan 8.270 nan 0.000 0.537 14 L N 0.497 121.779 121.223 0.098 0.000 2.592 14 L HA 0.099 4.440 4.340 0.001 0.000 0.227 14 L C 1.554 178.413 176.870 -0.018 0.000 1.127 14 L CA 1.063 55.875 54.840 -0.047 0.000 0.884 14 L CB -0.134 41.825 42.059 -0.165 0.000 1.065 14 L HN -0.010 nan 8.230 nan 0.000 0.457 15 K N -0.170 120.343 120.400 0.189 0.000 2.089 15 K HA -0.243 4.078 4.320 0.001 0.000 0.210 15 K C 1.907 178.552 176.600 0.076 0.000 1.048 15 K CA 1.858 58.242 56.287 0.162 0.000 0.926 15 K CB -0.414 32.108 32.500 0.035 0.000 0.714 15 K HN 0.554 nan 8.250 nan 0.000 0.448 16 H N 0.426 119.514 119.070 0.030 0.000 2.545 16 H HA -0.037 4.520 4.556 0.001 0.000 0.282 16 H C 1.569 176.905 175.328 0.013 0.000 1.020 16 H CA 0.752 56.809 56.048 0.015 0.000 1.243 16 H CB -0.288 29.470 29.762 -0.006 0.000 1.377 16 H HN 0.209 nan 8.280 nan 0.000 0.581 17 L N 1.046 121.966 121.223 -0.506 0.000 2.492 17 L HA 0.076 4.416 4.340 0.001 0.000 0.223 17 L C 0.432 177.222 176.870 -0.134 0.000 1.132 17 L CA 0.049 54.675 54.840 -0.358 0.000 0.850 17 L CB 0.113 41.860 42.059 -0.520 0.000 0.966 17 L HN 0.130 nan 8.230 nan 0.000 0.454 18 I N 2.435 122.978 120.570 -0.043 0.000 2.269 18 I HA 0.152 4.323 4.170 0.001 0.000 0.293 18 I C 0.183 176.331 176.117 0.050 0.000 1.106 18 I CA 0.015 61.337 61.300 0.036 0.000 1.248 18 I CB 0.343 38.417 38.000 0.123 0.000 1.444 18 I HN -0.195 nan 8.210 nan 0.000 0.497 19 V N 2.933 122.875 119.914 0.046 0.000 2.960 19 V HA 0.647 4.768 4.120 0.001 0.000 0.315 19 V C 0.217 176.347 176.094 0.060 0.000 1.087 19 V CA -0.519 61.815 62.300 0.056 0.000 0.982 19 V CB 1.942 33.801 31.823 0.059 0.000 1.039 19 V HN 0.578 nan 8.190 nan 0.000 0.437 20 T N 5.475 120.065 114.554 0.060 0.000 2.749 20 T HA 0.459 4.810 4.350 0.001 0.000 0.295 20 T C -2.364 172.374 174.700 0.063 0.000 0.936 20 T CA -0.380 61.756 62.100 0.060 0.000 1.060 20 T CB 0.732 69.633 68.868 0.055 0.000 0.904 20 T HN 0.853 nan 8.240 nan 0.000 0.500 21 P HA 0.375 nan 4.420 nan 0.000 0.279 21 P C -0.784 176.558 177.300 0.070 0.000 1.239 21 P CA -0.442 62.700 63.100 0.070 0.000 0.789 21 P CB 0.963 32.713 31.700 0.083 0.000 0.933 22 S N 0.499 116.236 115.700 0.062 0.000 2.625 22 S HA 0.841 5.312 4.470 0.001 0.000 0.271 22 S C -0.144 174.486 174.600 0.049 0.000 1.161 22 S CA -0.020 58.221 58.200 0.068 0.000 0.820 22 S CB 1.373 64.612 63.200 0.065 0.000 1.137 22 S HN 0.942 nan 8.310 nan 0.000 0.470 23 G N 0.281 109.122 108.800 0.068 0.000 2.631 23 G HA2 0.463 4.424 3.960 0.001 0.000 0.504 23 G HA3 0.463 4.424 3.960 0.001 0.000 0.504 23 G C 0.103 174.997 174.900 -0.010 0.000 1.306 23 G CA -0.113 45.008 45.100 0.036 0.000 0.897 23 G HN 1.841 nan 8.290 nan 0.000 0.520 24 A N -1.055 121.660 122.820 -0.175 0.000 2.599 24 A HA 0.797 5.118 4.320 0.001 0.000 0.257 24 A C 2.227 179.106 177.584 -1.175 0.000 1.641 24 A CA 1.075 52.701 52.037 -0.685 0.000 0.842 24 A CB -0.485 18.213 19.000 -0.504 0.000 1.599 24 A HN 2.436 nan 8.150 nan 0.000 0.585 25 G N -1.530 106.233 108.800 -1.728 0.000 2.471 25 G HA2 -0.024 3.937 3.960 0.001 0.000 0.219 25 G HA3 -0.024 3.937 3.960 0.001 0.000 0.219 25 G C 1.111 175.751 174.900 -0.434 0.000 1.125 25 G CA 1.223 45.697 45.100 -1.044 0.000 0.775 25 G HN 0.752 nan 8.290 nan 0.000 0.548 26 E N -0.356 119.594 120.200 -0.416 0.000 2.110 26 E HA 0.018 4.369 4.350 0.001 0.000 0.193 26 E C 2.558 179.006 176.600 -0.252 0.000 0.950 26 E CA 0.071 56.337 56.400 -0.223 0.000 0.840 26 E CB -0.053 29.557 29.700 -0.149 0.000 0.809 26 E HN 0.315 nan 8.360 nan 0.000 0.465 27 Q N 0.900 120.487 119.800 -0.354 0.000 2.135 27 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 27 Q C 1.920 177.839 176.000 -0.135 0.000 0.981 27 Q CA 1.293 56.920 55.803 -0.293 0.000 0.856 27 Q CB -0.224 28.363 28.738 -0.252 0.000 0.902 27 Q HN 0.122 nan 8.270 nan 0.000 0.425 28 N N 0.151 118.778 118.700 -0.121 0.000 2.149 28 N HA -0.151 4.590 4.740 0.001 0.000 0.188 28 N C 1.575 177.100 175.510 0.024 0.000 1.019 28 N CA 1.223 54.263 53.050 -0.017 0.000 0.857 28 N CB 0.081 38.582 38.487 0.024 0.000 0.997 28 N HN 0.091 nan 8.380 nan 0.000 0.426 29 M N -0.031 119.576 119.600 0.011 0.000 2.319 29 M HA 0.018 4.498 4.480 0.001 0.000 0.265 29 M C 1.852 178.243 176.300 0.151 0.000 1.068 29 M CA 0.768 56.124 55.300 0.092 0.000 1.118 29 M CB -0.756 31.913 32.600 0.116 0.000 1.395 29 M HN 0.268 nan 8.290 nan 0.000 0.435 30 I N -0.386 120.225 120.570 0.069 0.000 2.226 30 I HA -0.187 3.984 4.170 0.001 0.000 0.245 30 I C 2.477 178.645 176.117 0.086 0.000 1.100 30 I CA 1.347 62.686 61.300 0.065 0.000 1.374 30 I CB -0.832 37.138 38.000 -0.049 0.000 1.057 30 I HN 0.310 nan 8.210 nan 0.000 0.413 31 G N 0.321 109.158 108.800 0.062 0.000 2.403 31 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 31 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 31 G C 1.738 176.694 174.900 0.094 0.000 1.154 31 G CA 0.382 45.526 45.100 0.072 0.000 0.784 31 G HN 0.261 nan 8.290 nan 0.000 0.538 32 M N 0.649 120.316 119.600 0.111 0.000 2.175 32 M HA -0.037 4.443 4.480 0.001 0.000 0.264 32 M C 2.556 178.943 176.300 0.145 0.000 1.063 32 M CA 1.595 56.970 55.300 0.125 0.000 1.119 32 M CB -0.270 32.417 32.600 0.144 0.000 1.377 32 M HN 0.182 nan 8.290 nan 0.000 0.415 33 T N 1.760 116.431 114.554 0.195 0.000 2.607 33 T HA -0.114 4.237 4.350 0.001 0.000 0.267 33 T C -0.879 173.935 174.700 0.190 0.000 1.049 33 T CA 2.014 64.282 62.100 0.279 0.000 1.162 33 T CB -1.556 67.553 68.868 0.401 0.000 0.863 33 T HN 0.394 nan 8.240 nan 0.000 0.424 34 P HA -0.060 nan 4.420 nan 0.000 0.215 34 P C 1.494 178.764 177.300 -0.050 0.000 1.153 34 P CA 1.420 64.532 63.100 0.020 0.000 0.853 34 P CB -0.391 31.313 31.700 0.007 0.000 0.788 35 T N 0.113 114.668 114.554 0.002 0.000 2.737 35 T HA -0.067 4.284 4.350 0.001 0.000 0.265 35 T C 2.038 176.745 174.700 0.011 0.000 1.038 35 T CA 1.211 63.311 62.100 -0.001 0.000 1.144 35 T CB -1.058 67.834 68.868 0.040 0.000 0.866 35 T HN -0.121 nan 8.240 nan 0.000 0.434 36 V N 1.181 121.121 119.914 0.044 0.000 2.255 36 V HA -0.131 3.990 4.120 0.001 0.000 0.247 36 V C 2.373 178.471 176.094 0.006 0.000 1.051 36 V CA 1.404 63.734 62.300 0.049 0.000 1.018 36 V CB -0.537 31.340 31.823 0.090 0.000 0.641 36 V HN 0.339 nan 8.190 nan 0.000 0.445 37 I N 0.181 120.716 120.570 -0.058 0.000 2.439 37 I HA -0.090 4.081 4.170 0.001 0.000 0.251 37 I C 2.337 178.384 176.117 -0.115 0.000 1.139 37 I CA 1.374 62.592 61.300 -0.137 0.000 1.438 37 I CB -0.537 37.315 38.000 -0.246 0.000 1.085 37 I HN 0.184 nan 8.210 nan 0.000 0.427 38 A N -0.554 122.130 122.820 -0.227 0.000 1.873 38 A HA -0.134 4.186 4.320 0.001 0.000 0.215 38 A C 2.380 179.828 177.584 -0.227 0.000 1.186 38 A CA 1.988 53.805 52.037 -0.367 0.000 0.616 38 A CB -1.090 17.653 19.000 -0.428 0.000 0.823 38 A HN 0.248 nan 8.150 nan 0.000 0.442 39 V N -0.426 119.455 119.914 -0.056 0.000 2.261 39 V HA -0.290 3.831 4.120 0.001 0.000 0.246 39 V C 2.450 178.623 176.094 0.132 0.000 1.047 39 V CA 2.535 64.917 62.300 0.137 0.000 1.015 39 V CB -1.090 30.862 31.823 0.214 0.000 0.642 39 V HN 0.847 nan 8.190 nan 0.000 0.446 40 H N -0.641 118.439 119.070 0.016 0.000 2.289 40 H HA -0.323 4.234 4.556 0.001 0.000 0.294 40 H C 2.159 177.489 175.328 0.004 0.000 1.095 40 H CA 2.819 58.872 56.048 0.009 0.000 1.256 40 H CB -0.500 29.240 29.762 -0.037 0.000 1.359 40 H HN 0.513 nan 8.280 nan 0.000 0.487 41 Y N 0.333 120.573 120.300 -0.101 0.000 2.128 41 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 41 Y C 2.266 178.014 175.900 -0.254 0.000 1.154 41 Y CA 1.937 59.952 58.100 -0.143 0.000 1.149 41 Y CB -0.383 38.041 38.460 -0.060 0.000 0.976 41 Y HN 0.240 nan 8.280 nan 0.000 0.505 42 L N -0.219 120.797 121.223 -0.345 0.000 2.093 42 L HA -0.184 4.157 4.340 0.001 0.000 0.208 42 L C 2.051 178.657 176.870 -0.440 0.000 1.085 42 L CA 1.297 55.715 54.840 -0.703 0.000 0.755 42 L CB -0.584 40.555 42.059 -1.533 0.000 0.904 42 L HN 0.178 nan 8.230 nan 0.000 0.435 43 D N -0.017 120.347 120.400 -0.060 0.000 2.092 43 D HA -0.179 4.462 4.640 0.001 0.000 0.193 43 D C 2.231 178.470 176.300 -0.102 0.000 0.994 43 D CA 1.152 55.215 54.000 0.106 0.000 0.828 43 D CB -0.050 40.800 40.800 0.085 0.000 0.963 43 D HN 0.222 nan 8.370 nan 0.000 0.450 44 E N -0.268 119.773 120.200 -0.265 0.000 2.152 44 E HA -0.084 4.267 4.350 0.001 0.000 0.192 44 E C 2.067 178.509 176.600 -0.264 0.000 0.983 44 E CA 1.296 57.528 56.400 -0.280 0.000 0.818 44 E CB -0.262 29.199 29.700 -0.398 0.000 0.758 44 E HN 0.446 nan 8.360 nan 0.000 0.467 45 T N -1.836 112.485 114.554 -0.388 0.000 3.100 45 T HA 0.042 4.393 4.350 0.001 0.000 0.253 45 T C 0.283 174.841 174.700 -0.236 0.000 1.118 45 T CA 0.077 61.956 62.100 -0.369 0.000 1.058 45 T CB -0.103 68.385 68.868 -0.633 0.000 0.953 45 T HN 0.124 nan 8.240 nan 0.000 0.515 46 E N 0.902 120.994 120.200 -0.180 0.000 2.246 46 E HA -0.196 4.154 4.350 0.001 0.000 0.211 46 E C -0.141 176.419 176.600 -0.066 0.000 1.278 46 E CA 0.303 56.664 56.400 -0.066 0.000 0.694 46 E CB -1.705 27.972 29.700 -0.039 0.000 1.166 46 E HN 0.718 nan 8.360 nan 0.000 0.370 47 Q N -1.266 118.443 119.800 -0.151 0.000 2.135 47 Q HA 0.090 4.431 4.340 0.001 0.000 0.231 47 Q C 0.755 176.705 176.000 -0.083 0.000 0.817 47 Q CA -0.321 55.413 55.803 -0.115 0.000 1.073 47 Q CB 0.232 28.882 28.738 -0.147 0.000 1.176 47 Q HN 0.466 nan 8.270 nan 0.000 0.478 48 W N 1.441 122.750 121.300 0.016 0.000 2.402 48 W HA -0.090 4.570 4.660 0.001 0.000 0.286 48 W C 1.836 178.418 176.519 0.104 0.000 1.221 48 W CA 0.760 58.148 57.345 0.072 0.000 1.257 48 W CB 0.327 29.805 29.460 0.030 0.000 1.120 48 W HN 0.314 nan 8.180 nan 0.000 0.551 49 E N 0.507 120.861 120.200 0.257 0.000 2.070 49 E HA -0.294 4.057 4.350 0.001 0.000 0.197 49 E C 2.005 178.694 176.600 0.149 0.000 1.004 49 E CA 1.468 57.969 56.400 0.169 0.000 0.805 49 E CB -0.246 29.517 29.700 0.105 0.000 0.744 49 E HN 0.215 nan 8.360 nan 0.000 0.451 50 K N -0.395 120.084 120.400 0.132 0.000 2.209 50 K HA -0.155 4.166 4.320 0.001 0.000 0.204 50 K C 1.867 178.554 176.600 0.145 0.000 1.048 50 K CA 0.827 57.181 56.287 0.112 0.000 0.940 50 K CB -0.067 32.491 32.500 0.096 0.000 0.729 50 K HN 0.042 nan 8.250 nan 0.000 0.451 51 F N -0.109 119.857 119.950 0.027 0.000 2.147 51 F HA 0.130 4.658 4.527 0.001 0.000 0.291 51 F C 1.166 177.013 175.800 0.079 0.000 1.093 51 F CA 1.262 59.271 58.000 0.014 0.000 1.263 51 F CB -0.033 38.899 39.000 -0.112 0.000 1.036 51 F HN -0.037 nan 8.300 nan 0.000 0.481 52 G N -0.928 107.936 108.800 0.107 0.000 3.243 52 G HA2 0.231 4.192 3.960 0.001 0.000 0.248 52 G HA3 0.231 4.192 3.960 0.001 0.000 0.248 52 G C 0.310 175.485 174.900 0.459 0.000 1.267 52 G CA -0.264 45.048 45.100 0.353 0.000 0.906 52 G HN 0.183 nan 8.290 nan 0.000 0.592 53 L N 0.671 122.086 121.223 0.319 0.000 2.079 53 L HA -0.097 4.244 4.340 0.001 0.000 0.210 53 L C 3.068 179.949 176.870 0.019 0.000 1.081 53 L CA 2.159 57.104 54.840 0.175 0.000 0.752 53 L CB -0.188 41.912 42.059 0.067 0.000 0.896 53 L HN 0.803 nan 8.230 nan 0.000 0.433 54 E N 0.569 120.804 120.200 0.057 0.000 2.265 54 E HA -0.274 4.077 4.350 0.001 0.000 0.196 54 E C 1.599 178.215 176.600 0.027 0.000 0.996 54 E CA 1.274 57.681 56.400 0.012 0.000 0.832 54 E CB -0.265 29.447 29.700 0.019 0.000 0.756 54 E HN 0.496 nan 8.360 nan 0.000 0.491 55 K N 0.468 120.951 120.400 0.138 0.000 2.366 55 K HA 0.030 4.351 4.320 0.001 0.000 0.198 55 K C 2.326 179.008 176.600 0.137 0.000 1.044 55 K CA 0.513 56.936 56.287 0.227 0.000 0.973 55 K CB 0.002 32.781 32.500 0.465 0.000 0.767 55 K HN 0.021 nan 8.250 nan 0.000 0.475 56 R N 1.634 121.999 120.500 -0.225 0.000 2.073 56 R HA -0.199 4.142 4.340 0.001 0.000 0.234 56 R C 2.346 178.493 176.300 -0.256 0.000 1.134 56 R CA 1.689 57.418 56.100 -0.618 0.000 0.952 56 R CB -0.052 29.448 30.300 -1.334 0.000 0.850 56 R HN 0.207 nan 8.270 nan 0.000 0.433 57 Q N -0.756 118.928 119.800 -0.193 0.000 2.062 57 Q HA -0.180 4.160 4.340 0.001 0.000 0.209 57 Q C 1.903 177.874 176.000 -0.049 0.000 0.996 57 Q CA 2.111 57.847 55.803 -0.110 0.000 0.859 57 Q CB -0.393 28.294 28.738 -0.084 0.000 0.920 57 Q HN 0.556 nan 8.270 nan 0.000 0.415 58 G N -0.168 108.625 108.800 -0.011 0.000 2.422 58 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 58 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 58 G C 1.416 176.343 174.900 0.045 0.000 1.146 58 G CA 0.866 45.981 45.100 0.025 0.000 0.769 58 G HN 0.506 nan 8.290 nan 0.000 0.547 59 A N 0.585 123.448 122.820 0.072 0.000 1.930 59 A HA 0.127 4.448 4.320 0.001 0.000 0.217 59 A C 2.421 180.037 177.584 0.054 0.000 1.175 59 A CA 1.143 53.239 52.037 0.098 0.000 0.627 59 A CB -0.377 18.738 19.000 0.191 0.000 0.815 59 A HN 0.350 nan 8.150 nan 0.000 0.443 60 L N -0.623 120.607 121.223 0.011 0.000 2.079 60 L HA -0.230 4.111 4.340 0.001 0.000 0.210 60 L C 2.554 179.422 176.870 -0.003 0.000 1.081 60 L CA 1.704 56.537 54.840 -0.011 0.000 0.752 60 L CB -0.644 41.384 42.059 -0.052 0.000 0.896 60 L HN 0.480 nan 8.230 nan 0.000 0.433 61 E N 0.115 120.316 120.200 0.002 0.000 2.110 61 E HA -0.212 4.138 4.350 0.001 0.000 0.193 61 E C 2.319 178.937 176.600 0.029 0.000 0.988 61 E CA 1.023 57.430 56.400 0.011 0.000 0.804 61 E CB -0.107 29.600 29.700 0.012 0.000 0.745 61 E HN 0.486 nan 8.360 nan 0.000 0.458 62 L N 0.487 121.733 121.223 0.039 0.000 2.156 62 L HA -0.121 4.220 4.340 0.001 0.000 0.208 62 L C 2.353 179.258 176.870 0.058 0.000 1.095 62 L CA 0.679 55.551 54.840 0.052 0.000 0.770 62 L CB -0.249 41.846 42.059 0.059 0.000 0.914 62 L HN 0.157 nan 8.230 nan 0.000 0.439 63 I N -0.078 120.521 120.570 0.048 0.000 2.252 63 I HA -0.298 3.873 4.170 0.001 0.000 0.245 63 I C 2.674 178.823 176.117 0.053 0.000 1.102 63 I CA 1.261 62.590 61.300 0.048 0.000 1.385 63 I CB -0.285 37.730 38.000 0.024 0.000 1.064 63 I HN 0.228 nan 8.210 nan 0.000 0.414 64 K N 1.536 121.956 120.400 0.034 0.000 2.063 64 K HA -0.263 4.057 4.320 0.001 0.000 0.208 64 K C 2.222 178.888 176.600 0.110 0.000 1.048 64 K CA 1.640 57.964 56.287 0.061 0.000 0.928 64 K CB -0.036 32.479 32.500 0.025 0.000 0.713 64 K HN 0.110 nan 8.250 nan 0.000 0.442 65 K N -0.280 120.166 120.400 0.078 0.000 2.032 65 K HA -0.144 4.177 4.320 0.001 0.000 0.209 65 K C 2.059 178.714 176.600 0.091 0.000 1.048 65 K CA 1.839 58.171 56.287 0.075 0.000 0.927 65 K CB -0.454 32.084 32.500 0.063 0.000 0.712 65 K HN 0.311 nan 8.250 nan 0.000 0.441 66 G N 0.051 108.914 108.800 0.105 0.000 2.446 66 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 66 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 66 G C 1.401 176.392 174.900 0.152 0.000 1.168 66 G CA 1.106 46.283 45.100 0.127 0.000 0.771 66 G HN 0.493 nan 8.290 nan 0.000 0.551 67 Y N 2.009 122.302 120.300 -0.011 0.000 2.097 67 Y HA -0.188 4.363 4.550 0.001 0.000 0.282 67 Y C 3.055 178.940 175.900 -0.024 0.000 1.152 67 Y CA 2.459 60.476 58.100 -0.140 0.000 1.136 67 Y CB -0.707 37.548 38.460 -0.342 0.000 0.975 67 Y HN 0.189 nan 8.280 nan 0.000 0.498 68 T N 0.850 115.310 114.554 -0.157 0.000 2.684 68 T HA -0.257 4.094 4.350 0.001 0.000 0.267 68 T C 1.732 176.376 174.700 -0.094 0.000 1.036 68 T CA 1.989 63.980 62.100 -0.182 0.000 1.148 68 T CB -0.344 68.518 68.868 -0.009 0.000 0.863 68 T HN 0.503 nan 8.240 nan 0.000 0.436 69 Q N 0.376 120.185 119.800 0.014 0.000 2.124 69 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 69 Q C 2.477 178.581 176.000 0.174 0.000 0.977 69 Q CA 1.238 57.094 55.803 0.090 0.000 0.850 69 Q CB -0.206 28.614 28.738 0.137 0.000 0.901 69 Q HN 0.369 nan 8.270 nan 0.000 0.429 70 Q N 0.949 120.860 119.800 0.185 0.000 2.226 70 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 70 Q C 1.726 177.946 176.000 0.367 0.000 0.975 70 Q CA 1.128 57.129 55.803 0.330 0.000 0.866 70 Q CB -0.094 28.826 28.738 0.303 0.000 0.915 70 Q HN 0.403 nan 8.270 nan 0.000 0.440 71 L N -0.457 120.840 121.223 0.124 0.000 2.265 71 L HA -0.093 4.248 4.340 0.001 0.000 0.215 71 L C 2.203 179.045 176.870 -0.046 0.000 1.117 71 L CA 0.710 55.591 54.840 0.069 0.000 0.782 71 L CB -0.766 41.221 42.059 -0.119 0.000 0.914 71 L HN 0.245 nan 8.230 nan 0.000 0.441 72 A N -0.054 122.663 122.820 -0.172 0.000 2.076 72 A HA -0.170 4.150 4.320 0.001 0.000 0.220 72 A C 1.609 178.776 177.584 -0.695 0.000 1.160 72 A CA 1.545 53.281 52.037 -0.501 0.000 0.653 72 A CB -0.529 18.027 19.000 -0.740 0.000 0.801 72 A HN 0.428 nan 8.150 nan 0.000 0.455 73 F N -1.120 118.871 119.950 0.069 0.000 2.661 73 F HA 0.294 4.822 4.527 0.001 0.000 0.306 73 F C 0.935 176.678 175.800 -0.095 0.000 1.094 73 F CA -0.479 57.556 58.000 0.057 0.000 1.254 73 F CB 0.179 39.256 39.000 0.129 0.000 1.040 73 F HN 0.013 nan 8.300 nan 0.000 0.562 74 R N 2.322 122.705 120.500 -0.195 0.000 2.370 74 R HA 0.146 4.487 4.340 0.001 0.000 0.309 74 R C -0.007 176.025 176.300 -0.446 0.000 1.059 74 R CA 0.015 55.656 56.100 -0.766 0.000 0.981 74 R CB 0.413 30.381 30.300 -0.554 0.000 0.972 74 R HN 0.307 nan 8.270 nan 0.000 0.437 75 Q N 4.724 124.234 119.800 -0.483 0.000 2.256 75 Q HA 0.148 4.488 4.340 0.001 0.000 0.232 75 Q C -1.686 174.159 176.000 -0.257 0.000 0.965 75 Q CA -1.927 53.699 55.803 -0.296 0.000 0.908 75 Q CB 0.847 29.426 28.738 -0.265 0.000 1.209 75 Q HN 0.484 nan 8.270 nan 0.000 0.489 76 P HA -0.219 nan 4.420 nan 0.000 0.218 76 P C 1.147 178.380 177.300 -0.111 0.000 1.146 76 P CA 1.625 64.658 63.100 -0.111 0.000 0.813 76 P CB 0.101 31.763 31.700 -0.063 0.000 0.778 77 S N -2.712 112.899 115.700 -0.148 0.000 2.507 77 S HA -0.029 4.442 4.470 0.001 0.000 0.235 77 S C 1.246 175.718 174.600 -0.214 0.000 0.988 77 S CA 0.903 59.024 58.200 -0.130 0.000 0.944 77 S CB -0.894 62.189 63.200 -0.194 0.000 0.762 77 S HN 0.052 nan 8.310 nan 0.000 0.526 78 S N -0.652 114.863 115.700 -0.308 0.000 2.765 78 S HA -0.125 4.345 4.470 0.001 0.000 0.266 78 S C 0.471 174.737 174.600 -0.557 0.000 1.302 78 S CA 0.548 58.552 58.200 -0.326 0.000 1.274 78 S CB -2.101 61.045 63.200 -0.089 0.000 1.559 78 S HN 1.288 nan 8.310 nan 0.000 0.658 79 A N 0.040 122.337 122.820 -0.871 0.000 2.257 79 A HA 0.782 5.103 4.320 0.001 0.000 0.289 79 A C -0.291 176.788 177.584 -0.843 0.000 1.095 79 A CA 0.016 51.417 52.037 -1.060 0.000 0.836 79 A CB 0.326 18.070 19.000 -2.093 0.000 1.111 79 A HN 0.296 nan 8.150 nan 0.000 0.497 80 F N -1.027 118.697 119.950 -0.377 0.000 2.546 80 F HA 0.690 5.218 4.527 0.001 0.000 0.320 80 F C 0.536 176.269 175.800 -0.113 0.000 1.076 80 F CA 0.189 58.086 58.000 -0.172 0.000 0.928 80 F CB 2.396 41.318 39.000 -0.130 0.000 1.189 80 F HN 0.794 nan 8.300 nan 0.000 0.465 81 A N 0.720 123.614 122.820 0.124 0.000 2.593 81 A HA 0.745 5.066 4.320 0.001 0.000 0.290 81 A C 0.324 177.888 177.584 -0.033 0.000 1.126 81 A CA -0.147 51.928 52.037 0.065 0.000 0.695 81 A CB 0.809 19.848 19.000 0.065 0.000 1.290 81 A HN 0.950 nan 8.150 nan 0.000 0.414 82 A N -0.239 122.458 122.820 -0.206 0.000 1.940 82 A HA 0.317 4.638 4.320 0.001 0.000 0.219 82 A C 0.341 177.359 177.584 -0.943 0.000 1.176 82 A CA 1.735 53.357 52.037 -0.691 0.000 0.631 82 A CB -0.527 17.963 19.000 -0.851 0.000 0.814 82 A HN 0.864 nan 8.150 nan 0.000 0.446 83 F N -4.430 115.589 119.950 0.115 0.000 2.629 83 F HA 0.460 4.988 4.527 0.001 0.000 0.316 83 F C 1.078 177.004 175.800 0.210 0.000 1.081 83 F CA -0.916 57.220 58.000 0.226 0.000 0.954 83 F CB 1.334 40.416 39.000 0.137 0.000 1.337 83 F HN -0.226 nan 8.300 nan 0.000 0.474 84 V N 0.649 120.799 119.914 0.394 0.000 2.332 84 V HA -0.239 3.881 4.120 0.001 0.000 0.248 84 V C 1.272 177.458 176.094 0.153 0.000 1.055 84 V CA 1.753 64.170 62.300 0.195 0.000 1.038 84 V CB -0.548 31.345 31.823 0.116 0.000 0.651 84 V HN 0.571 nan 8.190 nan 0.000 0.450 85 K N 0.638 121.142 120.400 0.173 0.000 3.173 85 K HA 0.277 4.598 4.320 0.001 0.000 0.255 85 K C 0.260 176.947 176.600 0.145 0.000 1.235 85 K CA -0.053 56.305 56.287 0.118 0.000 1.250 85 K CB 0.068 32.611 32.500 0.072 0.000 1.382 85 K HN 0.292 nan 8.250 nan 0.000 0.421 86 R N 0.484 121.085 120.500 0.168 0.000 2.621 86 R HA 0.389 4.730 4.340 0.001 0.000 0.284 86 R C -1.126 175.244 176.300 0.117 0.000 0.998 86 R CA -0.549 55.650 56.100 0.164 0.000 0.895 86 R CB 1.560 32.001 30.300 0.236 0.000 1.195 86 R HN 0.229 nan 8.270 nan 0.000 0.450 87 A N 5.451 128.336 122.820 0.108 0.000 2.540 87 A HA 0.263 4.584 4.320 0.001 0.000 0.239 87 A C -2.067 175.586 177.584 0.115 0.000 1.061 87 A CA -0.895 51.207 52.037 0.109 0.000 0.758 87 A CB -0.233 18.837 19.000 0.115 0.000 0.991 87 A HN 0.528 nan 8.150 nan 0.000 0.502 88 P HA 0.097 nan 4.420 nan 0.000 0.271 88 P C -0.252 177.173 177.300 0.208 0.000 1.216 88 P CA 0.008 63.143 63.100 0.059 0.000 0.776 88 P CB 1.019 32.624 31.700 -0.157 0.000 0.881 89 S N 1.600 117.413 115.700 0.189 0.000 2.475 89 S HA 0.194 4.665 4.470 0.001 0.000 0.281 89 S C 1.376 176.208 174.600 0.386 0.000 1.198 89 S CA -0.324 58.039 58.200 0.273 0.000 1.063 89 S CB -0.071 63.274 63.200 0.241 0.000 0.972 89 S HN 0.385 nan 8.310 nan 0.000 0.486 90 T N 4.675 119.493 114.554 0.440 0.000 2.684 90 T HA -0.147 4.204 4.350 0.001 0.000 0.267 90 T C 1.199 176.099 174.700 0.334 0.000 1.036 90 T CA 1.858 64.217 62.100 0.432 0.000 1.148 90 T CB -0.501 68.538 68.868 0.285 0.000 0.863 90 T HN 0.889 nan 8.240 nan 0.000 0.436 91 W N 1.318 122.709 121.300 0.151 0.000 2.354 91 W HA -0.076 4.584 4.660 0.001 0.000 0.315 91 W C 2.005 178.621 176.519 0.162 0.000 1.206 91 W CA 0.651 58.059 57.345 0.104 0.000 1.290 91 W CB -0.632 28.779 29.460 -0.081 0.000 1.152 91 W HN 0.126 nan 8.180 nan 0.000 0.489 92 L N 0.651 122.103 121.223 0.381 0.000 2.042 92 L HA -0.194 4.146 4.340 0.001 0.000 0.210 92 L C 2.357 179.202 176.870 -0.043 0.000 1.076 92 L CA 2.746 57.698 54.840 0.186 0.000 0.749 92 L CB -1.306 40.903 42.059 0.251 0.000 0.893 92 L HN -0.041 nan 8.230 nan 0.000 0.432 93 T N -0.380 114.218 114.554 0.073 0.000 2.746 93 T HA -0.145 4.205 4.350 0.001 0.000 0.267 93 T C 1.891 176.543 174.700 -0.080 0.000 1.039 93 T CA 1.290 63.431 62.100 0.068 0.000 1.142 93 T CB -0.506 68.487 68.868 0.208 0.000 0.866 93 T HN 0.511 nan 8.240 nan 0.000 0.444 94 A N 0.410 123.180 122.820 -0.083 0.000 1.933 94 A HA -0.082 4.239 4.320 0.001 0.000 0.218 94 A C 2.105 179.477 177.584 -0.353 0.000 1.175 94 A CA 1.355 53.262 52.037 -0.217 0.000 0.628 94 A CB -0.919 17.960 19.000 -0.201 0.000 0.814 94 A HN 0.549 nan 8.150 nan 0.000 0.444 95 Y N 0.591 120.559 120.300 -0.553 0.000 2.200 95 Y HA -0.144 4.406 4.550 0.001 0.000 0.290 95 Y C 2.405 177.980 175.900 -0.541 0.000 1.137 95 Y CA 1.538 59.266 58.100 -0.620 0.000 1.163 95 Y CB -0.496 37.389 38.460 -0.957 0.000 0.988 95 Y HN 0.062 nan 8.280 nan 0.000 0.518 96 V N -0.864 118.640 119.914 -0.683 0.000 2.282 96 V HA -0.350 3.770 4.120 0.001 0.000 0.249 96 V C 2.441 177.985 176.094 -0.917 0.000 1.057 96 V CA 1.869 63.547 62.300 -1.037 0.000 1.032 96 V CB -1.072 29.910 31.823 -1.401 0.000 0.645 96 V HN 0.322 nan 8.190 nan 0.000 0.447 97 V N -0.222 119.351 119.914 -0.567 0.000 2.324 97 V HA -0.358 3.763 4.120 0.001 0.000 0.250 97 V C 2.420 178.352 176.094 -0.269 0.000 1.060 97 V CA 2.628 64.738 62.300 -0.315 0.000 1.042 97 V CB -0.659 31.043 31.823 -0.202 0.000 0.650 97 V HN 0.578 nan 8.190 nan 0.000 0.450 98 K N -0.359 119.810 120.400 -0.385 0.000 2.031 98 K HA -0.119 4.201 4.320 0.001 0.000 0.205 98 K C 2.052 178.524 176.600 -0.212 0.000 1.049 98 K CA 1.429 57.528 56.287 -0.313 0.000 0.939 98 K CB -0.146 32.087 32.500 -0.445 0.000 0.717 98 K HN 0.302 nan 8.250 nan 0.000 0.438 99 V N 1.102 120.783 119.914 -0.390 0.000 2.255 99 V HA -0.248 3.872 4.120 0.001 0.000 0.247 99 V C 2.218 178.404 176.094 0.152 0.000 1.051 99 V CA 1.707 63.934 62.300 -0.121 0.000 1.018 99 V CB -0.626 31.012 31.823 -0.307 0.000 0.641 99 V HN 0.245 nan 8.190 nan 0.000 0.445 100 F N 0.919 120.783 119.950 -0.143 0.000 2.161 100 F HA -0.140 4.388 4.527 0.001 0.000 0.300 100 F C 2.722 178.483 175.800 -0.064 0.000 1.089 100 F CA 1.357 59.315 58.000 -0.071 0.000 1.282 100 F CB -1.407 37.576 39.000 -0.029 0.000 1.010 100 F HN 0.096 nan 8.300 nan 0.000 0.485 101 S N 0.188 115.963 115.700 0.125 0.000 2.368 101 S HA -0.151 4.320 4.470 0.001 0.000 0.225 101 S C 2.094 176.723 174.600 0.048 0.000 1.030 101 S CA 0.874 59.109 58.200 0.058 0.000 0.999 101 S CB -0.479 62.730 63.200 0.015 0.000 0.844 101 S HN 0.150 nan 8.310 nan 0.000 0.459 102 L N 1.402 122.657 121.223 0.053 0.000 2.083 102 L HA 0.014 4.354 4.340 0.001 0.000 0.209 102 L C 2.459 179.357 176.870 0.047 0.000 1.083 102 L CA 1.487 56.347 54.840 0.032 0.000 0.752 102 L CB -0.891 41.138 42.059 -0.050 0.000 0.899 102 L HN 0.307 nan 8.230 nan 0.000 0.433 103 A N -1.401 121.439 122.820 0.034 0.000 2.168 103 A HA -0.048 4.272 4.320 0.001 0.000 0.215 103 A C 2.284 179.822 177.584 -0.077 0.000 1.152 103 A CA 0.855 52.878 52.037 -0.025 0.000 0.716 103 A CB -0.661 18.294 19.000 -0.074 0.000 0.794 103 A HN 0.198 nan 8.150 nan 0.000 0.465 104 V N 0.876 120.760 119.914 -0.049 0.000 2.568 104 V HA -0.285 3.835 4.120 0.001 0.000 0.253 104 V C 1.698 177.767 176.094 -0.043 0.000 1.072 104 V CA 2.243 64.507 62.300 -0.060 0.000 1.084 104 V CB -1.049 30.762 31.823 -0.021 0.000 0.676 104 V HN 0.720 nan 8.190 nan 0.000 0.469 105 N N -0.816 117.879 118.700 -0.009 0.000 2.398 105 N HA 0.150 4.891 4.740 0.001 0.000 0.188 105 N C 1.317 176.818 175.510 -0.015 0.000 1.122 105 N CA 0.409 53.460 53.050 0.002 0.000 0.866 105 N CB 0.239 38.752 38.487 0.043 0.000 0.970 105 N HN 0.403 nan 8.380 nan 0.000 0.462 106 L N -0.385 120.817 121.223 -0.036 0.000 2.600 106 L HA 0.419 4.760 4.340 0.001 0.000 0.213 106 L C 0.480 177.302 176.870 -0.081 0.000 1.045 106 L CA 0.147 54.961 54.840 -0.043 0.000 0.863 106 L CB 0.201 42.250 42.059 -0.017 0.000 1.189 106 L HN 0.106 nan 8.230 nan 0.000 0.484 107 I N -3.581 116.912 120.570 -0.127 0.000 3.191 107 I HA 0.732 4.902 4.170 0.001 0.000 0.313 107 I C -0.446 175.538 176.117 -0.221 0.000 1.193 107 I CA -1.220 59.979 61.300 -0.167 0.000 0.968 107 I CB 1.861 39.740 38.000 -0.203 0.000 1.262 107 I HN -0.168 nan 8.210 nan 0.000 0.456 108 A N 3.577 126.267 122.820 -0.218 0.000 2.520 108 A HA 0.569 4.890 4.320 0.001 0.000 0.245 108 A C -0.333 176.990 177.584 -0.436 0.000 1.072 108 A CA 0.213 52.114 52.037 -0.227 0.000 0.761 108 A CB -0.207 18.710 19.000 -0.139 0.000 1.004 108 A HN 0.510 nan 8.150 nan 0.000 0.499 109 I N 2.688 123.041 120.570 -0.362 0.000 2.499 109 I HA 0.192 4.362 4.170 0.001 0.000 0.288 109 I C -0.493 175.548 176.117 -0.127 0.000 1.048 109 I CA -0.643 60.384 61.300 -0.455 0.000 1.062 109 I CB 1.788 39.566 38.000 -0.370 0.000 1.238 109 I HN 0.663 nan 8.210 nan 0.000 0.426 110 D N 3.976 124.400 120.400 0.039 0.000 2.358 110 D HA 0.096 4.737 4.640 0.001 0.000 0.258 110 D C 0.967 177.335 176.300 0.113 0.000 1.223 110 D CA 0.451 54.515 54.000 0.108 0.000 0.886 110 D CB 1.176 42.085 40.800 0.181 0.000 1.120 110 D HN 0.401 nan 8.370 nan 0.000 0.482 111 S N 3.082 118.824 115.700 0.071 0.000 2.423 111 S HA -0.154 4.317 4.470 0.001 0.000 0.231 111 S C 1.715 176.370 174.600 0.091 0.000 1.014 111 S CA 0.711 58.956 58.200 0.074 0.000 0.965 111 S CB 0.076 63.303 63.200 0.045 0.000 0.785 111 S HN 0.599 nan 8.310 nan 0.000 0.495 112 Q N 0.247 120.100 119.800 0.088 0.000 2.119 112 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 112 Q C 2.171 178.239 176.000 0.113 0.000 0.972 112 Q CA 1.157 57.011 55.803 0.084 0.000 0.847 112 Q CB -0.140 28.636 28.738 0.063 0.000 0.903 112 Q HN 0.384 nan 8.270 nan 0.000 0.433 113 V N 0.752 120.763 119.914 0.161 0.000 2.270 113 V HA -0.251 3.870 4.120 0.001 0.000 0.245 113 V C 2.139 178.394 176.094 0.269 0.000 1.043 113 V CA 1.442 63.883 62.300 0.235 0.000 1.014 113 V CB -0.505 31.528 31.823 0.351 0.000 0.645 113 V HN 0.327 nan 8.190 nan 0.000 0.447 114 L N 0.050 121.433 121.223 0.266 0.000 2.005 114 L HA -0.138 4.203 4.340 0.001 0.000 0.207 114 L C 2.325 179.283 176.870 0.146 0.000 1.072 114 L CA 2.255 57.232 54.840 0.228 0.000 0.744 114 L CB -0.858 41.320 42.059 0.198 0.000 0.895 114 L HN 0.401 nan 8.230 nan 0.000 0.433 115 c N -0.238 118.434 118.600 0.120 0.000 2.464 115 c HA 0.135 4.706 4.570 0.001 0.000 0.278 115 c C 2.702 176.855 174.090 0.104 0.000 1.375 115 c CA 0.175 56.560 56.329 0.093 0.000 1.761 115 c CB -1.841 40.712 42.510 0.072 0.000 1.944 115 c HN 0.727 nan 8.230 nan 0.000 0.509 116 G N 0.808 109.674 108.800 0.110 0.000 2.408 116 G HA2 0.016 3.977 3.960 0.001 0.000 0.217 116 G HA3 0.016 3.977 3.960 0.001 0.000 0.217 116 G C 1.851 176.842 174.900 0.150 0.000 1.150 116 G CA 0.966 46.133 45.100 0.110 0.000 0.776 116 G HN 0.581 nan 8.290 nan 0.000 0.542 117 A N 0.225 123.140 122.820 0.158 0.000 1.898 117 A HA 0.095 4.416 4.320 0.001 0.000 0.216 117 A C 2.594 180.319 177.584 0.234 0.000 1.181 117 A CA 1.700 53.857 52.037 0.200 0.000 0.620 117 A CB -0.632 18.495 19.000 0.211 0.000 0.819 117 A HN 0.228 nan 8.150 nan 0.000 0.442 118 V N 0.271 120.275 119.914 0.151 0.000 2.287 118 V HA -0.306 3.815 4.120 0.001 0.000 0.248 118 V C 2.500 178.683 176.094 0.149 0.000 1.053 118 V CA 2.436 64.805 62.300 0.116 0.000 1.027 118 V CB -0.673 31.191 31.823 0.069 0.000 0.646 118 V HN 0.545 nan 8.190 nan 0.000 0.447 119 K N -1.453 119.038 120.400 0.152 0.000 2.032 119 K HA -0.273 4.048 4.320 0.001 0.000 0.209 119 K C 1.955 178.662 176.600 0.179 0.000 1.048 119 K CA 2.185 58.555 56.287 0.139 0.000 0.927 119 K CB -0.358 32.216 32.500 0.124 0.000 0.712 119 K HN 0.636 nan 8.250 nan 0.000 0.441 120 W N 1.930 123.259 121.300 0.048 0.000 2.335 120 W HA -0.199 4.461 4.660 0.001 0.000 0.311 120 W C 1.579 178.147 176.519 0.081 0.000 1.213 120 W CA 1.350 58.726 57.345 0.051 0.000 1.274 120 W CB -0.379 29.104 29.460 0.038 0.000 1.148 120 W HN -0.050 nan 8.180 nan 0.000 0.498 121 L N 0.199 121.552 121.223 0.215 0.000 1.990 121 L HA -0.305 4.036 4.340 0.001 0.000 0.213 121 L C 2.458 179.388 176.870 0.100 0.000 1.072 121 L CA 2.016 56.890 54.840 0.056 0.000 0.755 121 L CB -0.925 41.202 42.059 0.114 0.000 0.889 121 L HN 0.058 nan 8.230 nan 0.000 0.432 122 I N -0.761 119.893 120.570 0.139 0.000 2.202 122 I HA -0.288 3.883 4.170 0.001 0.000 0.242 122 I C 2.339 178.426 176.117 -0.050 0.000 1.091 122 I CA 1.241 62.604 61.300 0.106 0.000 1.368 122 I CB -0.211 37.844 38.000 0.092 0.000 1.058 122 I HN 0.189 nan 8.210 nan 0.000 0.410 123 L N -0.066 121.115 121.223 -0.071 0.000 2.156 123 L HA -0.105 4.236 4.340 0.001 0.000 0.208 123 L C 2.326 179.085 176.870 -0.185 0.000 1.095 123 L CA 1.015 55.796 54.840 -0.099 0.000 0.770 123 L CB -0.367 41.666 42.059 -0.044 0.000 0.914 123 L HN 0.250 nan 8.230 nan 0.000 0.439 124 E N -0.569 119.418 120.200 -0.354 0.000 2.340 124 E HA 0.037 4.388 4.350 0.001 0.000 0.198 124 E C 1.374 177.728 176.600 -0.410 0.000 0.961 124 E CA 0.453 56.584 56.400 -0.449 0.000 0.905 124 E CB 0.447 29.678 29.700 -0.780 0.000 0.884 124 E HN 0.230 nan 8.360 nan 0.000 0.491 125 K N 0.485 120.645 120.400 -0.401 0.000 2.402 125 K HA 0.189 4.509 4.320 0.001 0.000 0.204 125 K C 0.307 176.823 176.600 -0.138 0.000 1.056 125 K CA -0.041 56.100 56.287 -0.243 0.000 1.069 125 K CB 1.373 33.711 32.500 -0.270 0.000 0.888 125 K HN 0.049 nan 8.250 nan 0.000 0.546 126 Q N 1.775 121.410 119.800 -0.275 0.000 2.290 126 Q HA 0.191 4.532 4.340 0.001 0.000 0.259 126 Q C -0.680 175.101 176.000 -0.366 0.000 0.941 126 Q CA -0.316 55.151 55.803 -0.559 0.000 0.912 126 Q CB 1.070 29.317 28.738 -0.818 0.000 1.244 126 Q HN -0.056 nan 8.270 nan 0.000 0.441 127 K N 3.878 124.065 120.400 -0.353 0.000 2.180 127 K HA 0.107 4.428 4.320 0.001 0.000 0.251 127 K C -1.834 174.628 176.600 -0.230 0.000 1.014 127 K CA -1.534 54.603 56.287 -0.250 0.000 0.913 127 K CB 0.313 32.672 32.500 -0.235 0.000 1.008 127 K HN 0.435 nan 8.250 nan 0.000 0.490 128 P HA -0.194 nan 4.420 nan 0.000 0.218 128 P C 0.354 177.589 177.300 -0.109 0.000 1.146 128 P CA 1.370 64.399 63.100 -0.119 0.000 0.813 128 P CB 0.067 31.719 31.700 -0.081 0.000 0.778 129 D N -2.298 118.029 120.400 -0.122 0.000 2.349 129 D HA 0.076 4.716 4.640 0.001 0.000 0.224 129 D C 1.461 177.700 176.300 -0.102 0.000 1.029 129 D CA 0.787 54.745 54.000 -0.069 0.000 0.879 129 D CB -0.714 40.075 40.800 -0.019 0.000 0.906 129 D HN 0.246 nan 8.370 nan 0.000 0.528 130 G N -0.597 108.065 108.800 -0.230 0.000 2.218 130 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 130 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 130 G C 0.163 174.778 174.900 -0.475 0.000 0.994 130 G CA -0.001 44.937 45.100 -0.271 0.000 0.637 130 G HN 0.351 nan 8.290 nan 0.000 0.505 131 V N 1.874 121.417 119.914 -0.618 0.000 2.655 131 V HA 0.476 4.596 4.120 0.001 0.000 0.300 131 V C 0.561 176.350 176.094 -0.509 0.000 1.044 131 V CA 0.181 62.083 62.300 -0.663 0.000 1.095 131 V CB 0.578 31.951 31.823 -0.750 0.000 0.952 131 V HN 0.205 nan 8.190 nan 0.000 0.485 132 F N 3.420 123.267 119.950 -0.173 0.000 2.404 132 F HA 0.501 5.028 4.527 0.001 0.000 0.339 132 F C 0.386 176.144 175.800 -0.070 0.000 1.105 132 F CA -0.065 57.877 58.000 -0.096 0.000 1.087 132 F CB 1.243 40.226 39.000 -0.029 0.000 1.143 132 F HN 0.444 nan 8.300 nan 0.000 0.491 133 Q N 2.267 122.136 119.800 0.115 0.000 2.353 133 Q HA 0.354 4.695 4.340 0.001 0.000 0.268 133 Q C -1.364 174.695 176.000 0.098 0.000 1.045 133 Q CA -1.020 54.819 55.803 0.060 0.000 0.811 133 Q CB 1.960 30.689 28.738 -0.016 0.000 1.305 133 Q HN 0.593 nan 8.270 nan 0.000 0.447 134 E N 2.344 122.605 120.200 0.103 0.000 2.146 134 E HA 0.139 4.489 4.350 0.001 0.000 0.282 134 E C -0.803 175.855 176.600 0.096 0.000 0.989 134 E CA -0.029 56.447 56.400 0.127 0.000 0.799 134 E CB 1.007 30.783 29.700 0.127 0.000 1.088 134 E HN 0.585 nan 8.360 nan 0.000 0.397 135 D N 3.232 123.702 120.400 0.117 0.000 2.407 135 D HA 0.194 4.835 4.640 0.001 0.000 0.208 135 D C -0.463 175.898 176.300 0.102 0.000 1.083 135 D CA 0.253 54.310 54.000 0.094 0.000 0.844 135 D CB 0.800 41.654 40.800 0.091 0.000 0.967 135 D HN 0.361 nan 8.370 nan 0.000 0.506 136 A N 1.868 124.763 122.820 0.125 0.000 3.156 136 A HA 0.446 4.767 4.320 0.001 0.000 0.311 136 A C -2.766 174.882 177.584 0.107 0.000 1.129 136 A CA -1.025 51.081 52.037 0.113 0.000 0.809 136 A CB 0.774 19.855 19.000 0.134 0.000 1.257 136 A HN -0.214 nan 8.150 nan 0.000 0.491 137 P HA 0.198 nan 4.420 nan 0.000 0.266 137 P C 0.720 178.034 177.300 0.023 0.000 1.193 137 P CA 0.137 63.255 63.100 0.031 0.000 0.770 137 P CB 0.569 32.259 31.700 -0.017 0.000 0.836 138 V N 1.177 121.088 119.914 -0.005 0.000 2.999 138 V HA 0.007 4.128 4.120 0.001 0.000 0.307 138 V C 1.492 177.562 176.094 -0.041 0.000 1.084 138 V CA 0.266 62.561 62.300 -0.009 0.000 1.155 138 V CB -0.470 31.325 31.823 -0.047 0.000 0.975 138 V HN 0.428 nan 8.190 nan 0.000 0.490 139 I N 1.063 121.629 120.570 -0.007 0.000 2.333 139 I HA -0.047 4.123 4.170 0.001 0.000 0.246 139 I C 1.437 177.478 176.117 -0.127 0.000 1.106 139 I CA 0.840 62.113 61.300 -0.046 0.000 1.411 139 I CB -0.405 37.590 38.000 -0.008 0.000 1.082 139 I HN 0.710 nan 8.210 nan 0.000 0.420 140 H N 3.564 122.585 119.070 -0.081 0.000 3.198 140 H HA 0.077 4.633 4.556 0.001 0.000 0.255 140 H C 0.838 176.051 175.328 -0.192 0.000 1.729 140 H CA 0.022 56.008 56.048 -0.105 0.000 1.495 140 H CB 0.368 30.067 29.762 -0.104 0.000 1.807 140 H HN 0.377 nan 8.280 nan 0.000 0.554 141 Q N 1.192 120.920 119.800 -0.120 0.000 2.364 141 Q HA -0.129 4.211 4.340 0.001 0.000 0.209 141 Q C 1.907 177.787 176.000 -0.200 0.000 0.977 141 Q CA 0.697 56.382 55.803 -0.197 0.000 0.885 141 Q CB 0.239 28.891 28.738 -0.143 0.000 0.941 141 Q HN 0.734 nan 8.270 nan 0.000 0.464 142 E N 0.563 120.680 120.200 -0.138 0.000 2.338 142 E HA -0.175 4.176 4.350 0.001 0.000 0.197 142 E C 1.665 178.131 176.600 -0.224 0.000 1.007 142 E CA 0.784 57.077 56.400 -0.178 0.000 0.849 142 E CB -0.392 29.078 29.700 -0.384 0.000 0.774 142 E HN 0.531 nan 8.360 nan 0.000 0.506 143 M N 0.221 119.667 119.600 -0.256 0.000 2.561 143 M HA 0.232 4.713 4.480 0.001 0.000 0.238 143 M C 1.772 177.827 176.300 -0.409 0.000 1.131 143 M CA 0.523 55.670 55.300 -0.255 0.000 1.046 143 M CB -0.329 32.166 32.600 -0.176 0.000 1.532 143 M HN 0.111 nan 8.290 nan 0.000 0.497 144 I N -2.441 117.766 120.570 -0.606 0.000 3.928 144 I HA 0.544 4.715 4.170 0.001 0.000 0.335 144 I C 0.970 176.828 176.117 -0.431 0.000 1.325 144 I CA 0.047 60.836 61.300 -0.852 0.000 1.107 144 I CB -0.599 36.528 38.000 -1.454 0.000 1.014 144 I HN 0.409 nan 8.210 nan 0.000 0.400 145 G N 2.083 110.740 108.800 -0.238 0.000 2.614 145 G HA2 -0.384 3.576 3.960 0.001 0.000 0.303 145 G HA3 -0.384 3.576 3.960 0.001 0.000 0.303 145 G C 0.854 175.322 174.900 -0.721 0.000 1.270 145 G CA 0.291 45.300 45.100 -0.152 0.000 0.988 145 G HN 0.639 nan 8.290 nan 0.000 0.551 146 G N -0.876 107.310 108.800 -1.023 0.000 2.776 146 G HA2 0.253 4.214 3.960 0.001 0.000 0.209 146 G HA3 0.253 4.214 3.960 0.001 0.000 0.209 146 G C 1.630 175.617 174.900 -1.522 0.000 1.145 146 G CA 1.197 45.090 45.100 -2.012 0.000 0.791 146 G HN 0.552 nan 8.290 nan 0.000 0.530 147 L N -0.027 120.695 121.223 -0.835 0.000 2.201 147 L HA 0.126 4.467 4.340 0.001 0.000 0.212 147 L C 1.876 178.471 176.870 -0.458 0.000 1.105 147 L CA 0.514 55.060 54.840 -0.490 0.000 0.775 147 L CB -0.248 41.595 42.059 -0.360 0.000 0.913 147 L HN 0.158 nan 8.230 nan 0.000 0.440 148 R N 0.618 120.804 120.500 -0.523 0.000 2.449 148 R HA -0.059 4.282 4.340 0.001 0.000 0.296 148 R C 0.375 176.531 176.300 -0.240 0.000 1.047 148 R CA 0.594 56.495 56.100 -0.332 0.000 1.018 148 R CB -0.259 29.900 30.300 -0.235 0.000 0.962 148 R HN 0.399 nan 8.270 nan 0.000 0.428 149 N N 1.027 119.637 118.700 -0.150 0.000 2.778 149 N HA -0.296 4.445 4.740 0.001 0.000 0.249 149 N C -0.915 174.537 175.510 -0.096 0.000 1.069 149 N CA 0.805 53.802 53.050 -0.088 0.000 0.831 149 N CB -0.738 37.730 38.487 -0.031 0.000 1.142 149 N HN 0.602 nan 8.380 nan 0.000 0.573 150 N N 1.739 120.349 118.700 -0.150 0.000 2.411 150 N HA 0.075 4.815 4.740 0.001 0.000 0.259 150 N C 0.815 176.294 175.510 -0.051 0.000 1.103 150 N CA -0.150 52.830 53.050 -0.117 0.000 0.954 150 N CB 0.456 38.836 38.487 -0.179 0.000 1.085 150 N HN 0.283 nan 8.380 nan 0.000 0.485 151 N N 2.836 121.524 118.700 -0.021 0.000 2.512 151 N HA -0.120 4.621 4.740 0.001 0.000 0.183 151 N C -0.503 175.018 175.510 0.018 0.000 1.073 151 N CA 0.733 53.782 53.050 -0.002 0.000 0.911 151 N CB 0.066 38.554 38.487 0.002 0.000 0.964 151 N HN 0.584 nan 8.380 nan 0.000 0.447 152 E N 1.205 121.423 120.200 0.029 0.000 2.368 152 E HA 0.033 4.384 4.350 0.001 0.000 0.283 152 E C 1.131 177.779 176.600 0.080 0.000 1.476 152 E CA -0.300 56.135 56.400 0.058 0.000 1.786 152 E CB 0.518 30.255 29.700 0.061 0.000 1.518 152 E HN 0.388 nan 8.360 nan 0.000 0.456 153 K N 1.251 121.688 120.400 0.061 0.000 2.020 153 K HA -0.243 4.077 4.320 0.001 0.000 0.212 153 K C 0.812 177.473 176.600 0.101 0.000 1.050 153 K CA 1.763 58.085 56.287 0.058 0.000 0.929 153 K CB 0.146 32.666 32.500 0.033 0.000 0.714 153 K HN 0.111 nan 8.250 nan 0.000 0.443 154 D N 0.437 120.911 120.400 0.123 0.000 2.097 154 D HA -0.139 4.502 4.640 0.001 0.000 0.197 154 D C 2.118 178.576 176.300 0.264 0.000 0.984 154 D CA 1.121 55.204 54.000 0.139 0.000 0.826 154 D CB -0.079 40.799 40.800 0.131 0.000 0.973 154 D HN 0.252 nan 8.370 nan 0.000 0.460 155 M N 0.570 120.367 119.600 0.328 0.000 2.086 155 M HA -0.065 4.416 4.480 0.001 0.000 0.261 155 M C 2.326 178.766 176.300 0.234 0.000 1.067 155 M CA 0.898 56.393 55.300 0.326 0.000 1.116 155 M CB -1.020 31.695 32.600 0.191 0.000 1.348 155 M HN -0.038 nan 8.290 nan 0.000 0.407 156 A N 0.021 122.956 122.820 0.191 0.000 1.873 156 A HA -0.149 4.172 4.320 0.001 0.000 0.215 156 A C 2.201 179.919 177.584 0.223 0.000 1.186 156 A CA 1.341 53.496 52.037 0.196 0.000 0.616 156 A CB -0.921 18.199 19.000 0.200 0.000 0.823 156 A HN 0.409 nan 8.150 nan 0.000 0.442 157 L N -0.277 121.072 121.223 0.209 0.000 2.093 157 L HA -0.082 4.259 4.340 0.001 0.000 0.208 157 L C 2.449 179.487 176.870 0.280 0.000 1.085 157 L CA 2.690 57.682 54.840 0.253 0.000 0.755 157 L CB -0.940 41.242 42.059 0.206 0.000 0.904 157 L HN 0.369 nan 8.230 nan 0.000 0.435 158 T N -0.225 114.489 114.554 0.266 0.000 2.746 158 T HA -0.133 4.218 4.350 0.001 0.000 0.267 158 T C 1.921 176.763 174.700 0.238 0.000 1.039 158 T CA 1.270 63.564 62.100 0.323 0.000 1.142 158 T CB -0.494 68.544 68.868 0.284 0.000 0.866 158 T HN 0.512 nan 8.240 nan 0.000 0.444 159 A N 1.172 124.106 122.820 0.190 0.000 1.883 159 A HA -0.071 4.250 4.320 0.001 0.000 0.217 159 A C 2.021 179.629 177.584 0.041 0.000 1.186 159 A CA 1.542 53.628 52.037 0.082 0.000 0.624 159 A CB -1.060 17.965 19.000 0.040 0.000 0.822 159 A HN 0.478 nan 8.150 nan 0.000 0.444 160 F N 0.787 120.723 119.950 -0.022 0.000 2.069 160 F HA -0.184 4.344 4.527 0.001 0.000 0.298 160 F C 2.282 178.014 175.800 -0.113 0.000 1.113 160 F CA 2.203 60.185 58.000 -0.029 0.000 1.214 160 F CB -0.374 38.674 39.000 0.080 0.000 0.978 160 F HN 0.033 nan 8.300 nan 0.000 0.474 161 V N 0.496 120.358 119.914 -0.087 0.000 2.343 161 V HA -0.269 3.852 4.120 0.001 0.000 0.247 161 V C 2.344 178.179 176.094 -0.433 0.000 1.051 161 V CA 1.669 63.712 62.300 -0.428 0.000 1.036 161 V CB -0.929 30.415 31.823 -0.798 0.000 0.654 161 V HN 0.470 nan 8.190 nan 0.000 0.451 162 L N 0.219 121.309 121.223 -0.222 0.000 2.042 162 L HA -0.174 4.166 4.340 0.001 0.000 0.210 162 L C 2.180 178.936 176.870 -0.190 0.000 1.076 162 L CA 1.943 56.713 54.840 -0.116 0.000 0.749 162 L CB -0.565 41.502 42.059 0.014 0.000 0.893 162 L HN 0.236 nan 8.230 nan 0.000 0.432 163 I N -1.063 119.364 120.570 -0.239 0.000 2.208 163 I HA -0.313 3.858 4.170 0.001 0.000 0.245 163 I C 2.410 178.373 176.117 -0.256 0.000 1.097 163 I CA 1.419 62.568 61.300 -0.252 0.000 1.363 163 I CB -0.458 37.432 38.000 -0.183 0.000 1.051 163 I HN 0.236 nan 8.210 nan 0.000 0.413 164 S N 0.800 116.270 115.700 -0.384 0.000 2.356 164 S HA -0.119 4.351 4.470 0.001 0.000 0.223 164 S C 1.985 176.447 174.600 -0.229 0.000 1.032 164 S CA 1.254 59.238 58.200 -0.360 0.000 1.005 164 S CB -0.350 62.554 63.200 -0.493 0.000 0.867 164 S HN 0.344 nan 8.310 nan 0.000 0.449 165 L N 1.355 122.448 121.223 -0.216 0.000 2.083 165 L HA -0.138 4.203 4.340 0.001 0.000 0.209 165 L C 2.768 179.583 176.870 -0.091 0.000 1.083 165 L CA 0.994 55.758 54.840 -0.128 0.000 0.752 165 L CB -0.587 41.414 42.059 -0.095 0.000 0.899 165 L HN 0.319 nan 8.230 nan 0.000 0.433 166 Q N -0.147 119.587 119.800 -0.110 0.000 2.124 166 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 166 Q C 2.065 178.029 176.000 -0.061 0.000 0.977 166 Q CA 1.344 57.094 55.803 -0.089 0.000 0.850 166 Q CB -0.075 28.584 28.738 -0.131 0.000 0.901 166 Q HN 0.409 nan 8.270 nan 0.000 0.429 167 E N 0.536 120.697 120.200 -0.066 0.000 2.152 167 E HA -0.047 4.304 4.350 0.001 0.000 0.192 167 E C 1.522 178.110 176.600 -0.021 0.000 0.983 167 E CA 1.080 57.462 56.400 -0.029 0.000 0.818 167 E CB -0.048 29.636 29.700 -0.028 0.000 0.758 167 E HN 0.314 nan 8.360 nan 0.000 0.467 168 A N 0.210 123.008 122.820 -0.036 0.000 2.132 168 A HA 0.004 4.325 4.320 0.001 0.000 0.213 168 A C 1.946 179.528 177.584 -0.004 0.000 1.154 168 A CA 0.890 52.918 52.037 -0.015 0.000 0.753 168 A CB -0.331 18.657 19.000 -0.021 0.000 0.826 168 A HN 0.172 nan 8.150 nan 0.000 0.469 169 K N 0.414 120.806 120.400 -0.013 0.000 2.063 169 K HA -0.259 4.062 4.320 0.001 0.000 0.208 169 K C 1.595 178.196 176.600 0.001 0.000 1.048 169 K CA 2.018 58.301 56.287 -0.006 0.000 0.928 169 K CB -0.259 32.231 32.500 -0.016 0.000 0.713 169 K HN 0.374 nan 8.250 nan 0.000 0.442 170 D N -0.109 120.293 120.400 0.002 0.000 2.178 170 D HA -0.123 4.518 4.640 0.001 0.000 0.201 170 D C 1.656 177.961 176.300 0.009 0.000 0.980 170 D CA 1.115 55.119 54.000 0.006 0.000 0.842 170 D CB 0.125 40.930 40.800 0.009 0.000 0.948 170 D HN 0.330 nan 8.370 nan 0.000 0.472 171 I N -0.641 119.936 120.570 0.012 0.000 2.480 171 I HA -0.101 4.070 4.170 0.001 0.000 0.251 171 I C 1.970 178.099 176.117 0.020 0.000 1.124 171 I CA 0.574 61.883 61.300 0.016 0.000 1.444 171 I CB 0.113 38.125 38.000 0.021 0.000 1.098 171 I HN 0.175 nan 8.210 nan 0.000 0.428 172 c N 0.513 119.126 118.600 0.021 0.000 2.865 172 c HA 0.059 4.630 4.570 0.001 0.000 0.280 172 c C 2.571 176.675 174.090 0.022 0.000 1.255 172 c CA -0.043 56.301 56.329 0.027 0.000 1.705 172 c CB -0.852 41.678 42.510 0.033 0.000 2.080 172 c HN 0.568 nan 8.230 nan 0.000 0.591 173 E N 2.032 122.241 120.200 0.016 0.000 2.153 173 E HA -0.283 4.068 4.350 0.001 0.000 0.194 173 E C 1.752 178.360 176.600 0.014 0.000 0.988 173 E CA 1.433 57.841 56.400 0.013 0.000 0.811 173 E CB -0.401 29.304 29.700 0.008 0.000 0.746 173 E HN 0.726 nan 8.360 nan 0.000 0.466 174 E N 1.172 121.380 120.200 0.013 0.000 2.150 174 E HA -0.195 4.156 4.350 0.001 0.000 0.193 174 E C 2.149 178.758 176.600 0.016 0.000 0.985 174 E CA 1.302 57.709 56.400 0.012 0.000 0.814 174 E CB 0.087 29.793 29.700 0.011 0.000 0.752 174 E HN 0.571 nan 8.360 nan 0.000 0.466 175 Q N -0.370 119.442 119.800 0.020 0.000 2.319 175 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 175 Q C -0.204 175.814 176.000 0.029 0.000 0.896 175 Q CA 0.046 55.863 55.803 0.024 0.000 0.942 175 Q CB 1.045 29.800 28.738 0.028 0.000 1.083 175 Q HN -0.011 nan 8.270 nan 0.000 0.510 176 V N 2.894 122.825 119.914 0.028 0.000 2.305 176 V HA 0.145 4.265 4.120 0.001 0.000 0.275 176 V C 0.186 176.294 176.094 0.024 0.000 1.020 176 V CA -0.811 61.508 62.300 0.032 0.000 0.811 176 V CB 1.134 32.981 31.823 0.040 0.000 1.031 176 V HN 0.236 nan 8.190 nan 0.000 0.439 177 N N 2.627 121.339 118.700 0.020 0.000 2.149 177 N HA -0.145 4.595 4.740 0.001 0.000 0.188 177 N C 1.968 177.485 175.510 0.012 0.000 1.019 177 N CA 1.826 54.884 53.050 0.014 0.000 0.857 177 N CB 0.064 38.558 38.487 0.011 0.000 0.997 177 N HN 0.769 nan 8.380 nan 0.000 0.426 178 S N 0.015 115.724 115.700 0.015 0.000 2.603 178 S HA 0.070 4.540 4.470 0.001 0.000 0.220 178 S C 1.806 176.417 174.600 0.018 0.000 0.967 178 S CA -0.182 58.025 58.200 0.011 0.000 0.920 178 S CB -0.121 63.084 63.200 0.009 0.000 0.773 178 S HN 0.079 nan 8.310 nan 0.000 0.529 179 L N 3.082 124.319 121.223 0.024 0.000 1.994 179 L HA 0.122 4.463 4.340 0.001 0.000 0.208 179 L C -1.079 175.803 176.870 0.020 0.000 1.071 179 L CA 1.775 56.633 54.840 0.029 0.000 0.745 179 L CB -1.554 40.521 42.059 0.026 0.000 0.892 179 L HN 0.146 nan 8.230 nan 0.000 0.431 180 P HA -0.076 nan 4.420 nan 0.000 0.216 180 P C 1.646 178.947 177.300 0.002 0.000 1.153 180 P CA 1.727 64.829 63.100 0.003 0.000 0.848 180 P CB -0.386 31.314 31.700 -0.000 0.000 0.787 181 G N -0.598 108.202 108.800 0.000 0.000 2.422 181 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 181 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 181 G C 1.877 176.772 174.900 -0.008 0.000 1.146 181 G CA 1.058 46.154 45.100 -0.007 0.000 0.769 181 G HN 0.319 nan 8.290 nan 0.000 0.547 182 S N 0.167 115.869 115.700 0.004 0.000 2.368 182 S HA -0.069 4.402 4.470 0.001 0.000 0.225 182 S C 2.411 177.038 174.600 0.046 0.000 1.030 182 S CA 1.132 59.341 58.200 0.014 0.000 0.999 182 S CB -0.282 62.963 63.200 0.076 0.000 0.844 182 S HN 0.366 nan 8.310 nan 0.000 0.459 183 I N 0.947 121.546 120.570 0.049 0.000 2.179 183 I HA -0.168 4.003 4.170 0.001 0.000 0.242 183 I C 2.622 178.751 176.117 0.020 0.000 1.088 183 I CA 1.547 62.872 61.300 0.041 0.000 1.357 183 I CB -0.811 37.196 38.000 0.011 0.000 1.051 183 I HN 0.328 nan 8.210 nan 0.000 0.409 184 T N 0.704 115.261 114.554 0.005 0.000 2.684 184 T HA -0.215 4.136 4.350 0.001 0.000 0.267 184 T C 1.914 176.617 174.700 0.005 0.000 1.036 184 T CA 1.427 63.525 62.100 -0.002 0.000 1.148 184 T CB -0.179 68.684 68.868 -0.009 0.000 0.863 184 T HN 0.300 nan 8.240 nan 0.000 0.436 185 K N 0.954 121.352 120.400 -0.004 0.000 2.026 185 K HA 0.011 4.331 4.320 0.001 0.000 0.208 185 K C 2.714 179.327 176.600 0.022 0.000 1.048 185 K CA 1.192 57.473 56.287 -0.010 0.000 0.929 185 K CB -0.337 32.126 32.500 -0.062 0.000 0.713 185 K HN 0.284 nan 8.250 nan 0.000 0.439 186 A N 1.280 124.114 122.820 0.023 0.000 1.883 186 A HA -0.134 4.186 4.320 0.001 0.000 0.217 186 A C 2.441 180.103 177.584 0.131 0.000 1.186 186 A CA 2.093 54.188 52.037 0.096 0.000 0.624 186 A CB -1.338 17.772 19.000 0.183 0.000 0.822 186 A HN 0.448 nan 8.150 nan 0.000 0.444 187 G N -0.319 108.521 108.800 0.066 0.000 2.418 187 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 187 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 187 G C 1.141 176.059 174.900 0.030 0.000 1.158 187 G CA 1.270 46.386 45.100 0.026 0.000 0.771 187 G HN 0.457 nan 8.290 nan 0.000 0.545 188 D N 0.001 120.426 120.400 0.042 0.000 2.104 188 D HA -0.128 4.513 4.640 0.001 0.000 0.194 188 D C 1.951 178.290 176.300 0.066 0.000 0.994 188 D CA 0.646 54.669 54.000 0.038 0.000 0.830 188 D CB -0.435 40.388 40.800 0.039 0.000 0.959 188 D HN 0.290 nan 8.370 nan 0.000 0.452 189 F N 1.206 121.148 119.950 -0.014 0.000 2.075 189 F HA -0.136 4.392 4.527 0.001 0.000 0.297 189 F C 2.158 177.973 175.800 0.024 0.000 1.113 189 F CA 1.209 59.208 58.000 -0.001 0.000 1.218 189 F CB -0.371 38.623 39.000 -0.010 0.000 0.984 189 F HN -0.103 nan 8.300 nan 0.000 0.472 190 L N 0.045 121.302 121.223 0.057 0.000 2.017 190 L HA -0.235 4.106 4.340 0.001 0.000 0.208 190 L C 2.550 179.389 176.870 -0.052 0.000 1.073 190 L CA 2.021 56.857 54.840 -0.006 0.000 0.745 190 L CB -0.948 41.162 42.059 0.085 0.000 0.894 190 L HN 0.249 nan 8.230 nan 0.000 0.432 191 E N 0.380 120.547 120.200 -0.055 0.000 2.077 191 E HA -0.254 4.097 4.350 0.001 0.000 0.193 191 E C 2.197 178.763 176.600 -0.058 0.000 0.989 191 E CA 1.241 57.602 56.400 -0.064 0.000 0.800 191 E CB -0.025 29.634 29.700 -0.069 0.000 0.746 191 E HN 0.459 nan 8.360 nan 0.000 0.452 192 A N 0.511 123.269 122.820 -0.102 0.000 2.019 192 A HA -0.165 4.156 4.320 0.001 0.000 0.219 192 A C 1.461 178.960 177.584 -0.142 0.000 1.164 192 A CA 1.752 53.722 52.037 -0.111 0.000 0.644 192 A CB -0.343 18.588 19.000 -0.114 0.000 0.805 192 A HN 0.335 nan 8.150 nan 0.000 0.449 193 N N -3.106 115.464 118.700 -0.216 0.000 2.171 193 N HA 0.142 4.883 4.740 0.001 0.000 0.212 193 N C 0.994 176.453 175.510 -0.085 0.000 1.184 193 N CA -0.133 52.787 53.050 -0.217 0.000 0.888 193 N CB -0.028 38.182 38.487 -0.461 0.000 1.038 193 N HN 0.454 nan 8.380 nan 0.000 0.517 194 Y N 1.576 121.796 120.300 -0.134 0.000 2.128 194 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 194 Y C 1.920 177.801 175.900 -0.032 0.000 1.154 194 Y CA 1.605 59.665 58.100 -0.068 0.000 1.149 194 Y CB 0.042 38.471 38.460 -0.052 0.000 0.976 194 Y HN 0.029 nan 8.280 nan 0.000 0.505 195 M N 0.210 119.857 119.600 0.079 0.000 2.435 195 M HA -0.198 4.283 4.480 0.001 0.000 0.262 195 M C 0.902 177.172 176.300 -0.051 0.000 1.065 195 M CA 1.245 56.559 55.300 0.022 0.000 1.076 195 M CB -0.998 31.631 32.600 0.048 0.000 1.403 195 M HN 0.360 nan 8.290 nan 0.000 0.454 196 N N 0.254 118.911 118.700 -0.072 0.000 2.280 196 N HA 0.182 4.922 4.740 0.001 0.000 0.192 196 N C 0.370 175.827 175.510 -0.089 0.000 1.109 196 N CA 0.049 53.057 53.050 -0.069 0.000 0.855 196 N CB 0.358 38.812 38.487 -0.055 0.000 0.974 196 N HN 0.345 nan 8.380 nan 0.000 0.482 197 L N 1.109 122.241 121.223 -0.152 0.000 2.506 197 L HA -0.038 4.303 4.340 0.001 0.000 0.281 197 L C 1.493 178.305 176.870 -0.098 0.000 1.228 197 L CA 0.280 55.031 54.840 -0.149 0.000 0.850 197 L CB 0.599 42.492 42.059 -0.277 0.000 1.110 197 L HN 0.001 nan 8.230 nan 0.000 0.496 198 Q N 1.785 121.555 119.800 -0.050 0.000 2.431 198 Q HA 0.205 4.546 4.340 0.001 0.000 0.244 198 Q C 0.207 176.206 176.000 -0.001 0.000 0.880 198 Q CA 0.520 56.308 55.803 -0.024 0.000 0.954 198 Q CB 0.616 29.348 28.738 -0.011 0.000 1.105 198 Q HN 0.547 nan 8.270 nan 0.000 0.558 199 R N 0.535 121.049 120.500 0.023 0.000 2.349 199 R HA 0.327 4.668 4.340 0.001 0.000 0.299 199 R C 1.123 177.487 176.300 0.107 0.000 1.027 199 R CA -0.099 56.044 56.100 0.073 0.000 0.958 199 R CB 1.112 31.475 30.300 0.105 0.000 1.047 199 R HN -0.025 nan 8.270 nan 0.000 0.468 200 S N 1.635 117.417 115.700 0.136 0.000 2.383 200 S HA -0.224 4.246 4.470 0.001 0.000 0.229 200 S C 1.537 176.302 174.600 0.276 0.000 1.030 200 S CA 1.307 59.633 58.200 0.210 0.000 1.002 200 S CB -0.283 63.020 63.200 0.171 0.000 0.829 200 S HN 0.656 nan 8.310 nan 0.000 0.467 201 Y N 2.623 123.007 120.300 0.140 0.000 2.128 201 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 201 Y C 2.534 178.483 175.900 0.081 0.000 1.154 201 Y CA 2.055 60.227 58.100 0.121 0.000 1.149 201 Y CB -0.874 37.632 38.460 0.075 0.000 0.976 201 Y HN 0.220 nan 8.280 nan 0.000 0.505 202 T N -0.602 114.071 114.554 0.198 0.000 2.857 202 T HA -0.139 4.212 4.350 0.001 0.000 0.266 202 T C 2.072 176.779 174.700 0.012 0.000 1.048 202 T CA 1.309 63.460 62.100 0.086 0.000 1.139 202 T CB -0.770 68.163 68.868 0.110 0.000 0.874 202 T HN 0.207 nan 8.240 nan 0.000 0.455 203 V N 1.870 121.800 119.914 0.025 0.000 2.324 203 V HA -0.227 3.893 4.120 0.001 0.000 0.250 203 V C 2.909 179.151 176.094 0.247 0.000 1.060 203 V CA 1.881 64.220 62.300 0.065 0.000 1.042 203 V CB -1.226 30.672 31.823 0.124 0.000 0.650 203 V HN 0.564 nan 8.190 nan 0.000 0.450 204 A N -0.443 122.412 122.820 0.057 0.000 1.855 204 A HA -0.174 4.146 4.320 0.001 0.000 0.215 204 A C 2.267 179.789 177.584 -0.104 0.000 1.191 204 A CA 2.003 53.977 52.037 -0.105 0.000 0.613 204 A CB -0.553 18.265 19.000 -0.304 0.000 0.829 204 A HN 0.471 nan 8.150 nan 0.000 0.442 205 I N -0.555 119.816 120.570 -0.332 0.000 2.179 205 I HA -0.229 3.941 4.170 0.001 0.000 0.242 205 I C 2.636 178.629 176.117 -0.207 0.000 1.088 205 I CA 1.385 62.356 61.300 -0.547 0.000 1.357 205 I CB -0.153 37.328 38.000 -0.865 0.000 1.051 205 I HN 0.333 nan 8.210 nan 0.000 0.409 206 A N 0.360 123.166 122.820 -0.024 0.000 2.015 206 A HA -0.053 4.268 4.320 0.001 0.000 0.219 206 A C 2.292 179.915 177.584 0.065 0.000 1.163 206 A CA 1.371 53.468 52.037 0.099 0.000 0.646 206 A CB -1.314 17.846 19.000 0.267 0.000 0.806 206 A HN 0.530 nan 8.150 nan 0.000 0.448 207 G N -1.207 107.674 108.800 0.135 0.000 2.421 207 G HA2 -0.292 3.669 3.960 0.001 0.000 0.216 207 G HA3 -0.292 3.669 3.960 0.001 0.000 0.216 207 G C 1.541 176.248 174.900 -0.323 0.000 1.171 207 G CA 1.295 46.269 45.100 -0.210 0.000 0.775 207 G HN 0.526 nan 8.290 nan 0.000 0.543 208 Y N 2.252 122.365 120.300 -0.311 0.000 2.128 208 Y HA -0.052 4.498 4.550 0.001 0.000 0.284 208 Y C 2.907 178.697 175.900 -0.184 0.000 1.154 208 Y CA 1.139 59.102 58.100 -0.228 0.000 1.149 208 Y CB -0.813 37.603 38.460 -0.073 0.000 0.976 208 Y HN 0.256 nan 8.280 nan 0.000 0.505 209 A N 0.296 122.955 122.820 -0.268 0.000 1.908 209 A HA -0.182 4.138 4.320 0.001 0.000 0.218 209 A C 2.436 179.855 177.584 -0.275 0.000 1.181 209 A CA 1.980 53.818 52.037 -0.331 0.000 0.627 209 A CB -1.206 17.686 19.000 -0.179 0.000 0.818 209 A HN 0.546 nan 8.150 nan 0.000 0.445 210 L N -0.987 120.084 121.223 -0.253 0.000 2.093 210 L HA -0.159 4.182 4.340 0.001 0.000 0.208 210 L C 3.087 179.801 176.870 -0.260 0.000 1.085 210 L CA 0.929 55.610 54.840 -0.264 0.000 0.755 210 L CB -0.515 41.323 42.059 -0.368 0.000 0.904 210 L HN 0.444 nan 8.230 nan 0.000 0.435 211 A N -0.509 122.140 122.820 -0.284 0.000 1.933 211 A HA -0.250 4.070 4.320 0.001 0.000 0.218 211 A C 2.192 179.673 177.584 -0.172 0.000 1.175 211 A CA 1.429 53.329 52.037 -0.230 0.000 0.628 211 A CB -0.448 18.418 19.000 -0.224 0.000 0.814 211 A HN 0.470 nan 8.150 nan 0.000 0.444 212 Q N -1.123 118.542 119.800 -0.224 0.000 2.234 212 Q HA -0.089 4.252 4.340 0.001 0.000 0.206 212 Q C 1.615 177.530 176.000 -0.142 0.000 0.980 212 Q CA 1.560 57.242 55.803 -0.202 0.000 0.869 212 Q CB -0.213 28.328 28.738 -0.328 0.000 0.912 212 Q HN 0.741 nan 8.270 nan 0.000 0.436 213 M N -1.502 118.010 119.600 -0.147 0.000 2.371 213 M HA 0.194 4.675 4.480 0.001 0.000 0.246 213 M C 0.780 177.022 176.300 -0.097 0.000 1.103 213 M CA 0.407 55.641 55.300 -0.109 0.000 1.010 213 M CB 0.956 33.492 32.600 -0.107 0.000 1.457 213 M HN 0.295 nan 8.290 nan 0.000 0.486 214 G N 1.814 110.550 108.800 -0.107 0.000 2.179 214 G HA2 -0.289 3.672 3.960 0.001 0.000 0.257 214 G HA3 -0.289 3.672 3.960 0.001 0.000 0.257 214 G C 0.776 175.613 174.900 -0.106 0.000 1.010 214 G CA 0.328 45.372 45.100 -0.094 0.000 0.736 214 G HN 0.539 nan 8.290 nan 0.000 0.513 215 R N -1.286 119.131 120.500 -0.138 0.000 2.362 215 R HA 0.290 4.631 4.340 0.001 0.000 0.227 215 R C 0.706 176.883 176.300 -0.205 0.000 0.905 215 R CA -0.340 55.671 56.100 -0.148 0.000 1.067 215 R CB 0.429 30.644 30.300 -0.142 0.000 1.078 215 R HN 0.314 nan 8.270 nan 0.000 0.516 216 L N 3.032 124.111 121.223 -0.240 0.000 2.356 216 L HA 0.163 4.504 4.340 0.001 0.000 0.282 216 L C -0.234 176.521 176.870 -0.191 0.000 1.132 216 L CA 0.409 55.068 54.840 -0.301 0.000 0.923 216 L CB -0.357 41.461 42.059 -0.403 0.000 1.278 216 L HN 0.034 nan 8.230 nan 0.000 0.436 217 K N 2.252 122.566 120.400 -0.144 0.000 2.533 217 K HA 0.857 5.178 4.320 0.001 0.000 0.284 217 K C 0.272 176.843 176.600 -0.049 0.000 1.025 217 K CA -0.562 55.677 56.287 -0.080 0.000 0.900 217 K CB 0.556 33.014 32.500 -0.069 0.000 1.519 217 K HN 0.454 nan 8.250 nan 0.000 0.432 218 G N 0.777 109.564 108.800 -0.022 0.000 2.582 218 G HA2 -0.281 3.680 3.960 0.001 0.000 0.288 218 G HA3 -0.281 3.680 3.960 0.001 0.000 0.288 218 G C -1.655 173.254 174.900 0.015 0.000 1.247 218 G CA 0.300 45.397 45.100 -0.004 0.000 0.972 218 G HN 0.545 nan 8.290 nan 0.000 0.557 219 P HA 0.022 nan 4.420 nan 0.000 0.219 219 P C 2.204 179.559 177.300 0.092 0.000 1.146 219 P CA 1.287 64.417 63.100 0.050 0.000 0.808 219 P CB -0.069 31.657 31.700 0.043 0.000 0.779 220 L N -1.483 119.786 121.223 0.078 0.000 2.056 220 L HA -0.120 4.220 4.340 0.001 0.000 0.207 220 L C 2.328 179.279 176.870 0.135 0.000 1.078 220 L CA 1.410 56.328 54.840 0.130 0.000 0.749 220 L CB -1.645 40.353 42.059 -0.102 0.000 0.901 220 L HN -0.048 nan 8.230 nan 0.000 0.433 221 L N -0.167 121.078 121.223 0.037 0.000 2.046 221 L HA -0.219 4.122 4.340 0.001 0.000 0.208 221 L C 2.292 179.257 176.870 0.158 0.000 1.077 221 L CA 1.734 56.617 54.840 0.070 0.000 0.747 221 L CB -1.013 41.045 42.059 -0.001 0.000 0.896 221 L HN 0.446 nan 8.230 nan 0.000 0.432 222 N N -0.128 118.637 118.700 0.108 0.000 2.120 222 N HA -0.283 4.457 4.740 0.001 0.000 0.188 222 N C 2.033 177.614 175.510 0.118 0.000 1.024 222 N CA 1.624 54.727 53.050 0.089 0.000 0.852 222 N CB -0.064 38.459 38.487 0.060 0.000 1.003 222 N HN 0.478 nan 8.380 nan 0.000 0.424 223 K N -0.128 120.375 120.400 0.172 0.000 2.032 223 K HA -0.188 4.132 4.320 0.001 0.000 0.209 223 K C 2.153 178.906 176.600 0.255 0.000 1.048 223 K CA 1.214 57.611 56.287 0.184 0.000 0.927 223 K CB -0.408 32.220 32.500 0.213 0.000 0.712 223 K HN 0.148 nan 8.250 nan 0.000 0.441 224 F N 1.656 121.759 119.950 0.256 0.000 2.095 224 F HA -0.203 4.325 4.527 0.001 0.000 0.298 224 F C 1.660 177.654 175.800 0.322 0.000 1.104 224 F CA 1.540 59.739 58.000 0.332 0.000 1.232 224 F CB -0.179 38.957 39.000 0.226 0.000 0.987 224 F HN -0.017 nan 8.300 nan 0.000 0.475 225 L N -0.308 120.941 121.223 0.044 0.000 2.072 225 L HA -0.137 4.203 4.340 0.001 0.000 0.205 225 L C 2.510 179.258 176.870 -0.203 0.000 1.079 225 L CA 1.656 56.342 54.840 -0.256 0.000 0.752 225 L CB -1.226 40.661 42.059 -0.286 0.000 0.906 225 L HN 0.300 nan 8.230 nan 0.000 0.436 226 T N -5.235 109.265 114.554 -0.090 0.000 3.085 226 T HA -0.081 4.270 4.350 0.001 0.000 0.263 226 T C 1.658 176.255 174.700 -0.172 0.000 1.127 226 T CA 1.068 63.114 62.100 -0.092 0.000 1.103 226 T CB -0.336 68.512 68.868 -0.034 0.000 0.921 226 T HN 0.121 nan 8.240 nan 0.000 0.510 227 T N 2.150 116.577 114.554 -0.212 0.000 2.951 227 T HA 0.326 4.676 4.350 0.001 0.000 0.268 227 T C 1.174 175.520 174.700 -0.590 0.000 1.073 227 T CA 0.638 62.574 62.100 -0.274 0.000 1.134 227 T CB -0.557 68.255 68.868 -0.092 0.000 0.884 227 T HN 0.726 nan 8.240 nan 0.000 0.479 228 A N 1.968 124.194 122.820 -0.990 0.000 2.511 228 A HA 0.239 4.560 4.320 0.001 0.000 0.242 228 A C 0.236 177.432 177.584 -0.647 0.000 1.069 228 A CA 0.070 51.329 52.037 -1.298 0.000 0.763 228 A CB 0.070 18.125 19.000 -1.575 0.000 1.001 228 A HN 0.371 nan 8.150 nan 0.000 0.498 229 K N 1.771 121.834 120.400 -0.563 0.000 2.276 229 K HA 0.217 4.537 4.320 0.001 0.000 0.283 229 K C -0.422 175.972 176.600 -0.344 0.000 1.044 229 K CA -0.269 55.801 56.287 -0.362 0.000 0.944 229 K CB 0.465 32.787 32.500 -0.297 0.000 1.012 229 K HN 0.733 nan 8.250 nan 0.000 0.472 230 D N 2.896 123.150 120.400 -0.243 0.000 2.882 230 D HA -0.208 4.433 4.640 0.001 0.000 0.229 230 D C -0.555 175.598 176.300 -0.246 0.000 1.167 230 D CA 1.125 55.003 54.000 -0.203 0.000 0.759 230 D CB -0.750 39.947 40.800 -0.171 0.000 1.088 230 D HN 0.798 nan 8.370 nan 0.000 0.425 231 K N -1.748 118.482 120.400 -0.284 0.000 3.048 231 K HA -0.303 4.018 4.320 0.001 0.000 0.274 231 K C 0.712 177.065 176.600 -0.412 0.000 1.098 231 K CA 1.506 57.589 56.287 -0.340 0.000 0.807 231 K CB -1.418 30.832 32.500 -0.417 0.000 1.217 231 K HN 0.533 nan 8.250 nan 0.000 0.477 232 N N -0.060 118.419 118.700 -0.369 0.000 2.113 232 N HA 0.002 4.742 4.740 0.001 0.000 0.223 232 N C -0.174 175.124 175.510 -0.352 0.000 1.310 232 N CA -0.197 52.691 53.050 -0.269 0.000 0.896 232 N CB 0.515 38.902 38.487 -0.167 0.000 1.097 232 N HN 0.434 nan 8.380 nan 0.000 0.507 233 R N -1.500 118.656 120.500 -0.573 0.000 2.663 233 R HA 0.301 4.642 4.340 0.001 0.000 0.267 233 R C -1.762 174.251 176.300 -0.478 0.000 1.038 233 R CA -0.767 54.964 56.100 -0.615 0.000 0.886 233 R CB 0.550 29.956 30.300 -1.489 0.000 1.249 233 R HN -0.038 nan 8.270 nan 0.000 0.463 234 W N 2.096 123.206 121.300 -0.317 0.000 2.294 234 W HA 0.355 5.015 4.660 0.001 0.000 0.314 234 W C -0.401 176.048 176.519 -0.117 0.000 1.044 234 W CA -0.258 56.980 57.345 -0.179 0.000 1.284 234 W CB 1.790 31.185 29.460 -0.107 0.000 1.231 234 W HN 0.645 nan 8.180 nan 0.000 0.419 235 E N 3.015 123.215 120.200 -0.001 0.000 2.275 235 E HA 0.201 4.552 4.350 0.001 0.000 0.270 235 E C -1.185 175.441 176.600 0.043 0.000 0.882 235 E CA -0.441 55.970 56.400 0.017 0.000 0.758 235 E CB 1.940 31.589 29.700 -0.085 0.000 1.195 235 E HN 0.253 nan 8.360 nan 0.000 0.419 236 D N 4.144 124.604 120.400 0.099 0.000 2.269 236 D HA 0.362 5.003 4.640 0.001 0.000 0.244 236 D C -2.366 173.972 176.300 0.063 0.000 0.992 236 D CA -1.559 52.491 54.000 0.084 0.000 0.894 236 D CB 1.821 42.696 40.800 0.126 0.000 1.248 236 D HN 0.302 nan 8.370 nan 0.000 0.468 237 P HA 0.280 nan 4.420 nan 0.000 0.264 237 P C 0.240 177.560 177.300 0.034 0.000 1.193 237 P CA 0.427 63.543 63.100 0.027 0.000 0.763 237 P CB 0.559 32.269 31.700 0.016 0.000 0.810 238 G N 1.661 110.468 108.800 0.010 0.000 2.265 238 G HA2 -0.081 3.879 3.960 0.001 0.000 0.246 238 G HA3 -0.081 3.879 3.960 0.001 0.000 0.246 238 G C -1.004 173.842 174.900 -0.089 0.000 1.299 238 G CA -0.927 44.161 45.100 -0.021 0.000 1.117 238 G HN 0.613 nan 8.290 nan 0.000 0.485 239 K N 0.563 120.811 120.400 -0.253 0.000 2.453 239 K HA 0.220 4.541 4.320 0.001 0.000 0.280 239 K C 1.678 178.114 176.600 -0.273 0.000 1.045 239 K CA 0.859 56.885 56.287 -0.434 0.000 1.059 239 K CB 0.947 32.804 32.500 -1.072 0.000 0.901 239 K HN 0.644 nan 8.250 nan 0.000 0.475 240 Q N 4.336 124.059 119.800 -0.127 0.000 2.226 240 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 240 Q C 1.228 177.229 176.000 0.001 0.000 0.975 240 Q CA 1.522 57.321 55.803 -0.007 0.000 0.866 240 Q CB -0.054 28.695 28.738 0.017 0.000 0.915 240 Q HN 0.800 nan 8.270 nan 0.000 0.440 241 L N -0.395 120.776 121.223 -0.086 0.000 2.131 241 L HA -0.127 4.214 4.340 0.001 0.000 0.210 241 L C 1.666 178.616 176.870 0.134 0.000 1.092 241 L CA 1.451 56.258 54.840 -0.056 0.000 0.759 241 L CB -0.682 41.348 42.059 -0.048 0.000 0.903 241 L HN 0.322 nan 8.230 nan 0.000 0.435 242 Y N -0.407 119.922 120.300 0.049 0.000 2.224 242 Y HA -0.199 4.352 4.550 0.001 0.000 0.289 242 Y C 2.480 178.515 175.900 0.225 0.000 1.146 242 Y CA 0.801 58.974 58.100 0.122 0.000 1.182 242 Y CB -1.299 37.185 38.460 0.039 0.000 0.983 242 Y HN 0.339 nan 8.280 nan 0.000 0.524 243 N N -0.178 118.721 118.700 0.331 0.000 2.188 243 N HA -0.110 4.631 4.740 0.001 0.000 0.184 243 N C 2.077 177.785 175.510 0.331 0.000 1.018 243 N CA 1.125 54.358 53.050 0.304 0.000 0.858 243 N CB -0.661 37.972 38.487 0.244 0.000 0.989 243 N HN 0.197 nan 8.380 nan 0.000 0.426 244 V N 1.749 121.825 119.914 0.271 0.000 2.295 244 V HA -0.188 3.933 4.120 0.001 0.000 0.246 244 V C 2.464 178.628 176.094 0.116 0.000 1.049 244 V CA 1.571 63.977 62.300 0.178 0.000 1.024 244 V CB -0.471 31.250 31.823 -0.171 0.000 0.648 244 V HN 0.365 nan 8.190 nan 0.000 0.447 245 E N 0.309 120.585 120.200 0.127 0.000 2.058 245 E HA -0.252 4.099 4.350 0.001 0.000 0.194 245 E C 2.250 178.955 176.600 0.174 0.000 0.997 245 E CA 1.571 58.056 56.400 0.142 0.000 0.801 245 E CB -0.203 29.667 29.700 0.283 0.000 0.746 245 E HN 0.541 nan 8.360 nan 0.000 0.450 246 A N 0.312 123.304 122.820 0.287 0.000 1.902 246 A HA -0.160 4.161 4.320 0.001 0.000 0.217 246 A C 2.388 180.030 177.584 0.097 0.000 1.181 246 A CA 2.102 54.251 52.037 0.187 0.000 0.623 246 A CB -0.947 18.211 19.000 0.263 0.000 0.818 246 A HN 0.354 nan 8.150 nan 0.000 0.443 247 T N -0.026 114.627 114.554 0.165 0.000 2.867 247 T HA -0.075 4.275 4.350 0.001 0.000 0.268 247 T C 2.204 176.928 174.700 0.040 0.000 1.057 247 T CA 1.477 63.672 62.100 0.159 0.000 1.136 247 T CB -0.236 68.803 68.868 0.284 0.000 0.874 247 T HN 0.472 nan 8.240 nan 0.000 0.466 248 S N 0.517 116.222 115.700 0.009 0.000 2.356 248 S HA -0.075 4.396 4.470 0.001 0.000 0.223 248 S C 1.738 176.215 174.600 -0.205 0.000 1.032 248 S CA 0.945 59.082 58.200 -0.106 0.000 1.005 248 S CB -0.486 62.623 63.200 -0.151 0.000 0.867 248 S HN 0.482 nan 8.310 nan 0.000 0.449 249 Y N 1.896 122.095 120.300 -0.169 0.000 2.114 249 Y HA -0.203 4.347 4.550 0.001 0.000 0.282 249 Y C 2.696 178.390 175.900 -0.343 0.000 1.165 249 Y CA 0.702 58.631 58.100 -0.285 0.000 1.148 249 Y CB -1.021 37.329 38.460 -0.184 0.000 0.972 249 Y HN 0.274 nan 8.280 nan 0.000 0.504 250 A N -0.495 122.200 122.820 -0.209 0.000 1.933 250 A HA -0.174 4.147 4.320 0.001 0.000 0.218 250 A C 2.218 179.699 177.584 -0.171 0.000 1.175 250 A CA 1.616 53.421 52.037 -0.387 0.000 0.628 250 A CB -1.074 17.037 19.000 -1.482 0.000 0.814 250 A HN 0.420 nan 8.150 nan 0.000 0.444 251 L N -0.216 120.926 121.223 -0.136 0.000 2.017 251 L HA -0.109 4.232 4.340 0.001 0.000 0.208 251 L C 2.253 179.070 176.870 -0.089 0.000 1.073 251 L CA 1.725 56.537 54.840 -0.047 0.000 0.745 251 L CB -0.597 41.447 42.059 -0.025 0.000 0.894 251 L HN 0.393 nan 8.230 nan 0.000 0.432 252 L N -0.604 120.482 121.223 -0.228 0.000 2.083 252 L HA -0.194 4.146 4.340 0.001 0.000 0.209 252 L C 2.686 179.438 176.870 -0.195 0.000 1.083 252 L CA 1.216 55.850 54.840 -0.343 0.000 0.752 252 L CB -0.946 40.586 42.059 -0.878 0.000 0.899 252 L HN 0.391 nan 8.230 nan 0.000 0.433 253 A N 0.173 122.891 122.820 -0.169 0.000 1.883 253 A HA -0.199 4.121 4.320 0.001 0.000 0.217 253 A C 2.249 179.765 177.584 -0.115 0.000 1.186 253 A CA 1.640 53.626 52.037 -0.085 0.000 0.624 253 A CB -0.789 17.981 19.000 -0.384 0.000 0.822 253 A HN 0.369 nan 8.150 nan 0.000 0.444 254 L N -0.704 120.493 121.223 -0.043 0.000 2.083 254 L HA -0.165 4.175 4.340 0.001 0.000 0.209 254 L C 2.498 179.286 176.870 -0.137 0.000 1.083 254 L CA 0.917 55.743 54.840 -0.025 0.000 0.752 254 L CB -0.465 41.643 42.059 0.082 0.000 0.899 254 L HN 0.380 nan 8.230 nan 0.000 0.433 255 L N -1.116 120.042 121.223 -0.107 0.000 2.093 255 L HA -0.176 4.165 4.340 0.001 0.000 0.208 255 L C 2.789 179.634 176.870 -0.042 0.000 1.085 255 L CA 0.766 55.537 54.840 -0.114 0.000 0.755 255 L CB -0.544 41.531 42.059 0.025 0.000 0.904 255 L HN 0.318 nan 8.230 nan 0.000 0.435 256 Q N 0.259 120.061 119.800 0.003 0.000 2.096 256 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 256 Q C 2.325 178.307 176.000 -0.029 0.000 0.982 256 Q CA 1.519 57.332 55.803 0.017 0.000 0.850 256 Q CB -0.328 28.433 28.738 0.037 0.000 0.901 256 Q HN 0.534 nan 8.270 nan 0.000 0.422 257 L N 0.386 121.566 121.223 -0.072 0.000 2.376 257 L HA -0.060 4.281 4.340 0.001 0.000 0.219 257 L C 0.616 177.452 176.870 -0.056 0.000 1.133 257 L CA 0.393 55.190 54.840 -0.072 0.000 0.816 257 L CB -0.210 41.795 42.059 -0.090 0.000 0.933 257 L HN 0.196 nan 8.230 nan 0.000 0.449 258 K N -0.312 120.022 120.400 -0.110 0.000 3.069 258 K HA -0.226 4.095 4.320 0.001 0.000 0.267 258 K C -0.038 176.456 176.600 -0.177 0.000 1.082 258 K CA 0.653 56.861 56.287 -0.133 0.000 0.782 258 K CB -1.362 31.223 32.500 0.143 0.000 1.230 258 K HN 0.188 nan 8.250 nan 0.000 0.488 259 D N 0.421 120.680 120.400 -0.235 0.000 2.551 259 D HA 0.071 4.712 4.640 0.001 0.000 0.223 259 D C 0.312 176.547 176.300 -0.108 0.000 1.144 259 D CA -0.217 53.740 54.000 -0.071 0.000 1.025 259 D CB -0.268 40.549 40.800 0.028 0.000 1.085 259 D HN 0.127 nan 8.370 nan 0.000 0.506 260 F N 0.461 120.507 119.950 0.161 0.000 2.802 260 F HA 0.026 4.554 4.527 0.001 0.000 0.300 260 F C 1.987 177.882 175.800 0.159 0.000 1.168 260 F CA 0.117 58.218 58.000 0.168 0.000 1.433 260 F CB 0.056 39.136 39.000 0.134 0.000 1.115 260 F HN 0.240 nan 8.300 nan 0.000 0.582 261 D N -0.476 120.085 120.400 0.267 0.000 2.137 261 D HA -0.188 4.452 4.640 0.001 0.000 0.202 261 D C 1.950 178.372 176.300 0.203 0.000 0.970 261 D CA 1.049 55.177 54.000 0.213 0.000 0.837 261 D CB -0.102 40.811 40.800 0.188 0.000 0.981 261 D HN 0.216 nan 8.370 nan 0.000 0.475 262 F N -0.300 119.705 119.950 0.092 0.000 2.569 262 F HA 0.103 4.631 4.527 0.001 0.000 0.295 262 F C 1.866 177.721 175.800 0.090 0.000 1.115 262 F CA 0.225 58.276 58.000 0.085 0.000 1.450 262 F CB 0.217 39.279 39.000 0.103 0.000 1.107 262 F HN -0.157 nan 8.300 nan 0.000 0.563 263 V N 1.818 121.886 119.914 0.257 0.000 2.295 263 V HA -0.228 3.893 4.120 0.001 0.000 0.246 263 V C -0.408 175.740 176.094 0.090 0.000 1.049 263 V CA 2.187 64.597 62.300 0.184 0.000 1.024 263 V CB -1.690 30.246 31.823 0.188 0.000 0.648 263 V HN 0.191 nan 8.190 nan 0.000 0.447 264 P HA -0.107 nan 4.420 nan 0.000 0.215 264 P C -1.342 175.955 177.300 -0.004 0.000 1.157 264 P CA 1.900 65.031 63.100 0.052 0.000 0.874 264 P CB -1.276 30.475 31.700 0.085 0.000 0.790 265 P HA -0.093 nan 4.420 nan 0.000 0.220 265 P C 1.528 178.838 177.300 0.017 0.000 1.148 265 P CA 0.985 64.056 63.100 -0.048 0.000 0.803 265 P CB -0.423 31.183 31.700 -0.156 0.000 0.782 266 V N -0.559 119.374 119.914 0.031 0.000 2.307 266 V HA -0.178 3.943 4.120 0.001 0.000 0.245 266 V C 2.459 178.630 176.094 0.127 0.000 1.045 266 V CA 1.639 64.025 62.300 0.143 0.000 1.024 266 V CB -1.198 30.769 31.823 0.239 0.000 0.651 266 V HN -0.041 nan 8.190 nan 0.000 0.449 267 V N 0.180 120.078 119.914 -0.026 0.000 2.343 267 V HA -0.293 3.828 4.120 0.001 0.000 0.247 267 V C 2.589 178.647 176.094 -0.060 0.000 1.051 267 V CA 2.484 64.688 62.300 -0.159 0.000 1.036 267 V CB -0.802 30.712 31.823 -0.515 0.000 0.654 267 V HN 0.518 nan 8.190 nan 0.000 0.451 268 R N -1.152 119.343 120.500 -0.009 0.000 2.083 268 R HA -0.270 4.071 4.340 0.001 0.000 0.237 268 R C 2.173 178.506 176.300 0.055 0.000 1.137 268 R CA 2.515 58.627 56.100 0.020 0.000 0.951 268 R CB -0.491 29.829 30.300 0.034 0.000 0.851 268 R HN 0.629 nan 8.270 nan 0.000 0.434 269 W N 1.013 122.282 121.300 -0.052 0.000 2.358 269 W HA -0.158 4.503 4.660 0.001 0.000 0.303 269 W C 1.645 178.138 176.519 -0.042 0.000 1.208 269 W CA 1.421 58.743 57.345 -0.038 0.000 1.274 269 W CB -0.295 29.150 29.460 -0.026 0.000 1.138 269 W HN 0.084 nan 8.180 nan 0.000 0.515 270 L N 0.790 122.071 121.223 0.097 0.000 2.012 270 L HA -0.310 4.031 4.340 0.001 0.000 0.210 270 L C 2.375 179.075 176.870 -0.282 0.000 1.073 270 L CA 1.627 56.386 54.840 -0.135 0.000 0.748 270 L CB -1.036 41.031 42.059 0.013 0.000 0.891 270 L HN 0.047 nan 8.230 nan 0.000 0.431 271 N N 0.093 118.680 118.700 -0.188 0.000 2.120 271 N HA -0.200 4.541 4.740 0.001 0.000 0.188 271 N C 1.678 177.063 175.510 -0.208 0.000 1.024 271 N CA 1.246 54.187 53.050 -0.182 0.000 0.852 271 N CB -0.181 38.248 38.487 -0.096 0.000 1.003 271 N HN 0.406 nan 8.380 nan 0.000 0.424 272 E N 0.364 120.424 120.200 -0.234 0.000 2.333 272 E HA -0.119 4.232 4.350 0.001 0.000 0.198 272 E C 1.432 177.843 176.600 -0.315 0.000 1.007 272 E CA 0.483 56.742 56.400 -0.234 0.000 0.845 272 E CB 0.112 29.681 29.700 -0.218 0.000 0.766 272 E HN 0.304 nan 8.360 nan 0.000 0.507 273 Q N 0.100 119.623 119.800 -0.462 0.000 2.297 273 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 273 Q C 0.315 176.198 176.000 -0.195 0.000 0.962 273 Q CA 0.395 55.948 55.803 -0.418 0.000 0.879 273 Q CB -0.026 28.362 28.738 -0.583 0.000 0.947 273 Q HN 0.204 nan 8.270 nan 0.000 0.462 274 R N 0.016 120.400 120.500 -0.194 0.000 3.322 274 R HA -0.236 4.105 4.340 0.001 0.000 0.253 274 R C -0.862 175.388 176.300 -0.083 0.000 0.987 274 R CA 0.267 56.287 56.100 -0.133 0.000 0.666 274 R CB -2.317 27.998 30.300 0.024 0.000 1.072 274 R HN 0.222 nan 8.270 nan 0.000 0.447 275 Y N -0.006 120.112 120.300 -0.304 0.000 2.404 275 Y HA 0.184 4.735 4.550 0.001 0.000 0.344 275 Y C 0.090 175.856 175.900 -0.224 0.000 0.970 275 Y CA -0.580 57.414 58.100 -0.177 0.000 1.180 275 Y CB 0.368 38.719 38.460 -0.181 0.000 1.138 275 Y HN 0.132 nan 8.280 nan 0.000 0.510 276 Y N 4.403 124.503 120.300 -0.334 0.000 2.607 276 Y HA 0.383 4.934 4.550 0.001 0.000 0.266 276 Y C 1.209 177.104 175.900 -0.009 0.000 1.178 276 Y CA 0.176 58.274 58.100 -0.002 0.000 1.226 276 Y CB 0.244 38.796 38.460 0.153 0.000 1.144 276 Y HN 0.925 nan 8.280 nan 0.000 0.528 277 G N -0.067 108.326 108.800 -0.678 0.000 2.828 277 G HA2 0.264 4.224 3.960 0.001 0.000 0.463 277 G HA3 0.264 4.224 3.960 0.001 0.000 0.463 277 G C 0.087 175.007 174.900 0.033 0.000 1.394 277 G CA -0.336 44.564 45.100 -0.333 0.000 0.862 277 G HN 1.136 nan 8.290 nan 0.000 0.540 278 G N -1.714 107.179 108.800 0.156 0.000 2.781 278 G HA2 0.504 4.465 3.960 0.001 0.000 0.683 278 G HA3 0.504 4.465 3.960 0.001 0.000 0.683 278 G C 1.150 176.138 174.900 0.146 0.000 1.390 278 G CA 0.850 46.059 45.100 0.181 0.000 0.850 278 G HN 3.293 nan 8.290 nan 0.000 0.557 279 G N -1.311 107.574 108.800 0.141 0.000 2.612 279 G HA2 0.359 4.319 3.960 0.001 0.000 0.686 279 G HA3 0.359 4.319 3.960 0.001 0.000 0.686 279 G C -0.257 174.751 174.900 0.181 0.000 1.274 279 G CA 0.158 45.351 45.100 0.155 0.000 0.849 279 G HN 2.235 nan 8.290 nan 0.000 0.595 280 Y N 1.331 121.683 120.300 0.086 0.000 2.526 280 Y HA 0.375 4.926 4.550 0.001 0.000 0.330 280 Y C 1.568 177.523 175.900 0.091 0.000 1.156 280 Y CA 1.674 59.822 58.100 0.081 0.000 1.419 280 Y CB 0.726 39.223 38.460 0.062 0.000 1.250 280 Y HN 2.443 nan 8.280 nan 0.000 0.540 281 G N 3.076 111.574 108.800 -0.505 0.000 2.143 281 G HA2 -0.346 3.615 3.960 0.001 0.000 0.248 281 G HA3 -0.346 3.615 3.960 0.001 0.000 0.248 281 G C 0.809 175.695 174.900 -0.024 0.000 0.991 281 G CA 0.722 45.643 45.100 -0.298 0.000 0.689 281 G HN 1.191 nan 8.290 nan 0.000 0.522 282 S N -1.251 114.480 115.700 0.052 0.000 2.575 282 S HA 0.157 4.628 4.470 0.001 0.000 0.215 282 S C 1.940 176.664 174.600 0.207 0.000 0.966 282 S CA 1.361 59.679 58.200 0.196 0.000 0.911 282 S CB 0.007 63.374 63.200 0.279 0.000 0.780 282 S HN 0.397 nan 8.310 nan 0.000 0.514 283 T N 2.841 117.467 114.554 0.120 0.000 2.635 283 T HA -0.136 4.215 4.350 0.001 0.000 0.267 283 T C 1.920 176.756 174.700 0.228 0.000 1.040 283 T CA 1.764 63.960 62.100 0.160 0.000 1.156 283 T CB -0.327 68.581 68.868 0.067 0.000 0.863 283 T HN 0.357 nan 8.240 nan 0.000 0.430 284 Q N 0.575 120.471 119.800 0.160 0.000 2.083 284 Q HA 0.159 4.500 4.340 0.001 0.000 0.198 284 Q C 2.689 178.837 176.000 0.246 0.000 0.969 284 Q CA 1.414 57.344 55.803 0.212 0.000 0.838 284 Q CB -0.874 27.974 28.738 0.183 0.000 0.900 284 Q HN 0.571 nan 8.270 nan 0.000 0.436 285 A N 0.375 123.314 122.820 0.200 0.000 1.902 285 A HA -0.153 4.168 4.320 0.001 0.000 0.217 285 A C 2.329 180.079 177.584 0.276 0.000 1.181 285 A CA 1.994 54.102 52.037 0.118 0.000 0.623 285 A CB -0.778 18.161 19.000 -0.101 0.000 0.818 285 A HN 0.383 nan 8.150 nan 0.000 0.443 286 T N -0.992 113.823 114.554 0.435 0.000 2.737 286 T HA -0.095 4.255 4.350 0.001 0.000 0.265 286 T C 1.625 176.601 174.700 0.459 0.000 1.038 286 T CA 1.479 63.890 62.100 0.519 0.000 1.144 286 T CB -0.384 68.737 68.868 0.421 0.000 0.866 286 T HN 0.442 nan 8.240 nan 0.000 0.434 287 F N 1.659 121.773 119.950 0.272 0.000 2.075 287 F HA -0.121 4.407 4.527 0.001 0.000 0.297 287 F C 2.181 178.067 175.800 0.143 0.000 1.113 287 F CA 1.314 59.452 58.000 0.229 0.000 1.218 287 F CB -0.260 38.906 39.000 0.277 0.000 0.984 287 F HN -0.005 nan 8.300 nan 0.000 0.472 288 M N -0.675 119.135 119.600 0.350 0.000 2.132 288 M HA -0.116 4.364 4.480 0.001 0.000 0.263 288 M C 2.436 178.709 176.300 -0.046 0.000 1.065 288 M CA 1.104 56.446 55.300 0.071 0.000 1.122 288 M CB -1.600 30.906 32.600 -0.157 0.000 1.365 288 M HN 0.182 nan 8.290 nan 0.000 0.411 289 V N 0.035 119.914 119.914 -0.057 0.000 2.343 289 V HA -0.256 3.865 4.120 0.001 0.000 0.247 289 V C 2.131 178.029 176.094 -0.327 0.000 1.051 289 V CA 1.786 63.951 62.300 -0.225 0.000 1.036 289 V CB -0.418 31.227 31.823 -0.297 0.000 0.654 289 V HN 0.240 nan 8.190 nan 0.000 0.451 290 F N -0.053 119.865 119.950 -0.054 0.000 2.259 290 F HA -0.060 4.468 4.527 0.001 0.000 0.298 290 F C 2.495 178.330 175.800 0.059 0.000 1.088 290 F CA 1.715 59.666 58.000 -0.081 0.000 1.358 290 F CB -0.607 38.273 39.000 -0.199 0.000 1.040 290 F HN 0.184 nan 8.300 nan 0.000 0.505 291 Q N 0.416 120.262 119.800 0.077 0.000 2.084 291 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 291 Q C 2.338 178.399 176.000 0.101 0.000 0.978 291 Q CA 1.642 57.476 55.803 0.051 0.000 0.844 291 Q CB -0.188 28.489 28.738 -0.100 0.000 0.898 291 Q HN 0.381 nan 8.270 nan 0.000 0.426 292 A N 0.529 123.363 122.820 0.023 0.000 1.872 292 A HA -0.091 4.230 4.320 0.001 0.000 0.214 292 A C 2.032 179.680 177.584 0.107 0.000 1.187 292 A CA 0.883 52.924 52.037 0.008 0.000 0.614 292 A CB -0.589 18.366 19.000 -0.074 0.000 0.826 292 A HN 0.417 nan 8.150 nan 0.000 0.442 293 L N -0.682 120.610 121.223 0.115 0.000 2.093 293 L HA -0.166 4.175 4.340 0.001 0.000 0.208 293 L C 3.090 180.159 176.870 0.332 0.000 1.085 293 L CA 0.936 55.912 54.840 0.227 0.000 0.755 293 L CB -0.567 41.585 42.059 0.156 0.000 0.904 293 L HN 0.440 nan 8.230 nan 0.000 0.435 294 A N -0.303 122.728 122.820 0.351 0.000 1.908 294 A HA -0.299 4.022 4.320 0.001 0.000 0.218 294 A C 2.219 179.859 177.584 0.093 0.000 1.181 294 A CA 2.009 54.136 52.037 0.150 0.000 0.627 294 A CB -0.513 18.584 19.000 0.162 0.000 0.818 294 A HN 0.385 nan 8.150 nan 0.000 0.445 295 Q N -1.804 118.089 119.800 0.155 0.000 2.119 295 Q HA -0.155 4.185 4.340 0.001 0.000 0.201 295 Q C 1.792 177.888 176.000 0.160 0.000 0.972 295 Q CA 1.864 57.748 55.803 0.136 0.000 0.847 295 Q CB -0.566 28.256 28.738 0.141 0.000 0.903 295 Q HN 0.736 nan 8.270 nan 0.000 0.433 296 Y N 0.560 120.919 120.300 0.097 0.000 2.128 296 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 296 Y C 1.857 177.823 175.900 0.110 0.000 1.154 296 Y CA 2.082 60.262 58.100 0.133 0.000 1.149 296 Y CB -0.105 38.429 38.460 0.123 0.000 0.976 296 Y HN 0.181 nan 8.280 nan 0.000 0.505 297 Q N 0.491 120.250 119.800 -0.067 0.000 2.119 297 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 297 Q C 2.154 178.051 176.000 -0.172 0.000 0.972 297 Q CA 1.270 56.963 55.803 -0.183 0.000 0.847 297 Q CB -0.366 28.316 28.738 -0.093 0.000 0.903 297 Q HN 0.454 nan 8.270 nan 0.000 0.433 298 K N 0.856 121.197 120.400 -0.098 0.000 2.026 298 K HA -0.131 4.189 4.320 0.001 0.000 0.208 298 K C 1.416 177.976 176.600 -0.067 0.000 1.048 298 K CA 1.342 57.586 56.287 -0.072 0.000 0.929 298 K CB 0.045 32.529 32.500 -0.027 0.000 0.713 298 K HN 0.187 nan 8.250 nan 0.000 0.439 299 D N 0.070 120.450 120.400 -0.032 0.000 2.271 299 D HA 0.018 4.659 4.640 0.001 0.000 0.206 299 D C 0.262 176.484 176.300 -0.129 0.000 0.967 299 D CA 0.223 54.242 54.000 0.031 0.000 0.867 299 D CB -0.094 40.861 40.800 0.257 0.000 0.960 299 D HN 0.085 nan 8.370 nan 0.000 0.509 300 A N 2.854 125.502 122.820 -0.287 0.000 2.545 300 A HA 0.271 4.592 4.320 0.001 0.000 0.253 300 A C -1.444 175.894 177.584 -0.410 0.000 1.074 300 A CA -0.822 50.923 52.037 -0.486 0.000 0.760 300 A CB -0.295 18.282 19.000 -0.705 0.000 1.005 300 A HN 0.044 nan 8.150 nan 0.000 0.506 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P CA 0.000 62.901 63.100 -0.333 0.000 0.800 301 P CB 0.000 31.470 31.700 -0.384 0.000 0.726