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 3pxx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGRVQDKVVL VTGGARGQGR SHAVKLAEEG ADIILFDICH DIETNEYPLA DATA SEQUENCE TSRDLEEAGL EVEKTGRKAY TAEVDVRDRA AVSRELANAV AEFGKLDVVV DATA SEQUENCE ANAGICPLGA HLPVQAFADA FDVDFVGVIN TVHAALPYLT SGASIITTGS DATA SEQUENCE VAGLIAAXXX XXXXXPQGPG GAGYSYAKQL VDSYTLQLAA QLAPQSIRAN DATA SEQUENCE VIHPTNVNTD MLNSAPMYRQ FRPDLEAPSR ADALLAFPAM QAMPTPYVEA DATA SEQUENCE SDISNAVCFL ASDESRYVTG LQFKVDAGAM LKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 G N 0.403 109.188 108.800 -0.024 0.000 2.569 2 G HA2 0.473 4.435 3.960 0.004 0.000 0.249 2 G HA3 0.473 4.435 3.960 0.004 0.000 0.249 2 G C 0.381 175.264 174.900 -0.028 0.000 1.216 2 G CA 0.179 45.264 45.100 -0.025 0.000 0.845 2 G HN 0.777 nan 8.290 nan 0.000 0.568 3 R N -0.638 119.847 120.500 -0.025 0.000 2.280 3 R HA 0.008 4.350 4.340 0.004 0.000 0.207 3 R C 1.099 177.369 176.300 -0.050 0.000 1.043 3 R CA 0.907 56.989 56.100 -0.030 0.000 1.006 3 R CB 0.070 30.362 30.300 -0.014 0.000 0.885 3 R HN 0.409 nan 8.270 nan 0.000 0.467 4 V N -1.987 117.897 119.914 -0.051 0.000 2.771 4 V HA 0.211 4.333 4.120 0.004 0.000 0.355 4 V C -0.463 175.594 176.094 -0.062 0.000 1.289 4 V CA -0.977 61.285 62.300 -0.064 0.000 1.231 4 V CB 0.512 32.294 31.823 -0.067 0.000 1.396 4 V HN -0.101 nan 8.190 nan 0.000 0.628 5 Q N 2.087 121.853 119.800 -0.056 0.000 2.262 5 Q HA 0.106 4.449 4.340 0.004 0.000 0.298 5 Q C 0.821 176.782 176.000 -0.064 0.000 1.083 5 Q CA 1.587 57.357 55.803 -0.056 0.000 0.962 5 Q CB -0.106 28.604 28.738 -0.046 0.000 1.104 5 Q HN 0.699 nan 8.270 nan 0.000 0.376 6 D N 1.584 121.940 120.400 -0.074 0.000 3.059 6 D HA -0.203 4.439 4.640 0.004 0.000 0.213 6 D C -0.729 175.518 176.300 -0.088 0.000 1.144 6 D CA 1.123 55.073 54.000 -0.085 0.000 0.975 6 D CB -0.510 40.249 40.800 -0.067 0.000 1.125 6 D HN 0.607 nan 8.370 nan 0.000 0.412 7 K N 0.139 120.489 120.400 -0.084 0.000 2.319 7 K HA 0.377 4.699 4.320 0.004 0.000 0.265 7 K C 0.282 176.827 176.600 -0.093 0.000 1.000 7 K CA -0.174 56.066 56.287 -0.079 0.000 0.943 7 K CB 1.349 33.805 32.500 -0.074 0.000 0.950 7 K HN -0.155 nan 8.250 nan 0.000 0.485 8 V N 2.611 122.483 119.914 -0.070 0.000 2.459 8 V HA 0.301 4.424 4.120 0.004 0.000 0.295 8 V C -0.518 175.551 176.094 -0.041 0.000 1.029 8 V CA -0.831 61.438 62.300 -0.052 0.000 0.874 8 V CB 1.795 33.623 31.823 0.008 0.000 0.985 8 V HN 0.418 nan 8.190 nan 0.000 0.438 9 V N 5.754 125.647 119.914 -0.036 0.000 2.525 9 V HA 0.438 4.560 4.120 0.004 0.000 0.299 9 V C -0.526 175.524 176.094 -0.073 0.000 1.034 9 V CA -0.632 61.635 62.300 -0.055 0.000 0.863 9 V CB 1.807 33.599 31.823 -0.051 0.000 0.999 9 V HN 0.709 nan 8.190 nan 0.000 0.423 10 L N 6.914 128.064 121.223 -0.122 0.000 2.276 10 L HA 0.691 5.034 4.340 0.004 0.000 0.286 10 L C -0.496 176.278 176.870 -0.160 0.000 1.061 10 L CA 0.365 55.075 54.840 -0.216 0.000 0.807 10 L CB 1.390 43.270 42.059 -0.297 0.000 1.177 10 L HN 0.460 nan 8.230 nan 0.000 0.429 11 V N 4.129 123.948 119.914 -0.159 0.000 2.407 11 V HA 0.450 4.573 4.120 0.004 0.000 0.291 11 V C 0.287 176.339 176.094 -0.071 0.000 1.018 11 V CA -0.348 61.911 62.300 -0.067 0.000 0.842 11 V CB 1.432 33.255 31.823 -0.000 0.000 0.996 11 V HN 0.907 nan 8.190 nan 0.000 0.426 12 T N 0.665 115.201 114.554 -0.030 0.000 2.913 12 T HA 0.567 4.919 4.350 0.004 0.000 0.287 12 T C 1.046 175.768 174.700 0.036 0.000 1.008 12 T CA 0.335 62.459 62.100 0.039 0.000 1.067 12 T CB 1.432 70.333 68.868 0.055 0.000 0.996 12 T HN 1.961 nan 8.240 nan 0.000 0.513 13 G N 0.877 109.706 108.800 0.049 0.000 2.273 13 G HA2 -0.144 3.819 3.960 0.004 0.000 0.280 13 G HA3 -0.144 3.819 3.960 0.004 0.000 0.280 13 G C 0.837 175.740 174.900 0.005 0.000 1.047 13 G CA 0.117 45.229 45.100 0.019 0.000 0.869 13 G HN 1.456 nan 8.290 nan 0.000 0.502 14 G N -0.783 108.032 108.800 0.026 0.000 2.920 14 G HA2 0.405 4.367 3.960 0.004 0.000 0.208 14 G HA3 0.405 4.367 3.960 0.004 0.000 0.208 14 G C 1.633 176.534 174.900 0.001 0.000 1.159 14 G CA 1.584 46.689 45.100 0.008 0.000 0.784 14 G HN 1.384 nan 8.290 nan 0.000 0.535 15 A N 0.570 123.393 122.820 0.006 0.000 1.968 15 A HA 0.307 4.630 4.320 0.004 0.000 0.217 15 A C 1.581 179.158 177.584 -0.013 0.000 1.169 15 A CA 1.327 53.366 52.037 0.003 0.000 0.638 15 A CB -0.060 18.943 19.000 0.005 0.000 0.812 15 A HN 0.567 nan 8.150 nan 0.000 0.446 16 R N -4.739 115.745 120.500 -0.027 0.000 2.844 16 R HA 0.538 4.880 4.340 0.004 0.000 0.264 16 R C 0.666 176.924 176.300 -0.070 0.000 1.077 16 R CA -0.315 55.762 56.100 -0.038 0.000 0.953 16 R CB -0.290 29.996 30.300 -0.022 0.000 1.272 16 R HN 1.162 nan 8.270 nan 0.000 0.447 17 G N 0.746 109.499 108.800 -0.078 0.000 2.566 17 G HA2 -0.396 3.566 3.960 0.004 0.000 0.280 17 G HA3 -0.396 3.566 3.960 0.004 0.000 0.280 17 G C 0.545 175.342 174.900 -0.172 0.000 1.225 17 G CA 0.716 45.752 45.100 -0.106 0.000 0.966 17 G HN 0.742 nan 8.290 nan 0.000 0.560 18 Q N 0.255 119.924 119.800 -0.219 0.000 2.096 18 Q HA -0.041 4.301 4.340 0.004 0.000 0.204 18 Q C 2.978 178.501 176.000 -0.795 0.000 0.982 18 Q CA 1.961 57.501 55.803 -0.438 0.000 0.850 18 Q CB -0.553 27.999 28.738 -0.310 0.000 0.901 18 Q HN 0.872 nan 8.270 nan 0.000 0.422 19 G N 1.233 109.776 108.800 -0.428 0.000 2.446 19 G HA2 -0.317 3.645 3.960 0.004 0.000 0.217 19 G HA3 -0.317 3.645 3.960 0.004 0.000 0.217 19 G C 1.395 176.182 174.900 -0.188 0.000 1.168 19 G CA 0.931 45.865 45.100 -0.276 0.000 0.771 19 G HN 0.245 nan 8.290 nan 0.000 0.551 20 R N 0.185 120.596 120.500 -0.147 0.000 2.073 20 R HA -0.016 4.326 4.340 0.004 0.000 0.229 20 R C 2.669 178.926 176.300 -0.072 0.000 1.120 20 R CA 1.665 57.719 56.100 -0.077 0.000 0.967 20 R CB -0.534 29.733 30.300 -0.056 0.000 0.862 20 R HN 0.328 nan 8.270 nan 0.000 0.436 21 S N -0.039 115.585 115.700 -0.126 0.000 2.370 21 S HA -0.190 4.283 4.470 0.004 0.000 0.226 21 S C 1.739 176.358 174.600 0.031 0.000 1.033 21 S CA 1.401 59.560 58.200 -0.068 0.000 1.011 21 S CB -0.327 62.814 63.200 -0.097 0.000 0.852 21 S HN 0.539 nan 8.310 nan 0.000 0.457 22 H N 1.395 120.449 119.070 -0.027 0.000 2.321 22 H HA 0.125 4.684 4.556 0.004 0.000 0.300 22 H C 2.582 177.892 175.328 -0.030 0.000 1.087 22 H CA 1.267 57.295 56.048 -0.033 0.000 1.319 22 H CB -1.319 28.419 29.762 -0.041 0.000 1.379 22 H HN 0.518 nan 8.280 nan 0.000 0.501 23 A N 0.756 123.633 122.820 0.095 0.000 1.892 23 A HA -0.159 4.164 4.320 0.004 0.000 0.218 23 A C 2.839 180.438 177.584 0.025 0.000 1.188 23 A CA 2.216 54.279 52.037 0.042 0.000 0.631 23 A CB -0.965 18.050 19.000 0.025 0.000 0.822 23 A HN 0.248 nan 8.150 nan 0.000 0.447 24 V N -0.038 119.888 119.914 0.021 0.000 2.379 24 V HA -0.189 3.933 4.120 0.004 0.000 0.245 24 V C 2.543 178.644 176.094 0.012 0.000 1.044 24 V CA 2.346 64.652 62.300 0.011 0.000 1.036 24 V CB -0.583 31.242 31.823 0.005 0.000 0.664 24 V HN 0.655 nan 8.190 nan 0.000 0.453 25 K N 0.641 121.056 120.400 0.025 0.000 2.057 25 K HA -0.102 4.220 4.320 0.004 0.000 0.207 25 K C 1.912 178.516 176.600 0.006 0.000 1.049 25 K CA 1.712 58.012 56.287 0.021 0.000 0.931 25 K CB -0.514 32.009 32.500 0.039 0.000 0.714 25 K HN 0.393 nan 8.250 nan 0.000 0.440 26 L N -0.052 121.174 121.223 0.005 0.000 2.093 26 L HA -0.056 4.286 4.340 0.004 0.000 0.208 26 L C 2.482 179.336 176.870 -0.025 0.000 1.085 26 L CA 1.087 55.918 54.840 -0.016 0.000 0.755 26 L CB -0.619 41.428 42.059 -0.020 0.000 0.904 26 L HN 0.285 nan 8.230 nan 0.000 0.435 27 A N 0.206 123.015 122.820 -0.019 0.000 1.877 27 A HA -0.217 4.106 4.320 0.004 0.000 0.216 27 A C 2.147 179.715 177.584 -0.027 0.000 1.186 27 A CA 1.621 53.641 52.037 -0.030 0.000 0.620 27 A CB -0.456 18.531 19.000 -0.021 0.000 0.822 27 A HN 0.469 nan 8.150 nan 0.000 0.443 28 E N -0.044 120.147 120.200 -0.016 0.000 2.160 28 E HA -0.172 4.180 4.350 0.004 0.000 0.195 28 E C 0.827 177.416 176.600 -0.017 0.000 0.991 28 E CA 1.037 57.429 56.400 -0.014 0.000 0.810 28 E CB -0.157 29.540 29.700 -0.005 0.000 0.742 28 E HN 0.559 nan 8.360 nan 0.000 0.466 29 E N -0.348 119.840 120.200 -0.020 0.000 2.403 29 E HA 0.082 4.434 4.350 0.004 0.000 0.188 29 E C 0.814 177.392 176.600 -0.036 0.000 1.056 29 E CA 0.312 56.698 56.400 -0.024 0.000 0.892 29 E CB 0.815 30.502 29.700 -0.020 0.000 1.049 29 E HN 0.408 nan 8.360 nan 0.000 0.465 30 G N 0.663 109.437 108.800 -0.043 0.000 2.148 30 G HA2 -0.209 3.753 3.960 0.004 0.000 0.203 30 G HA3 -0.209 3.753 3.960 0.004 0.000 0.203 30 G C 0.311 175.166 174.900 -0.075 0.000 0.993 30 G CA 0.005 45.072 45.100 -0.055 0.000 0.661 30 G HN 0.465 nan 8.290 nan 0.000 0.518 31 A N 0.036 122.810 122.820 -0.077 0.000 2.325 31 A HA 0.711 5.033 4.320 0.004 0.000 0.333 31 A C -0.266 177.240 177.584 -0.131 0.000 1.155 31 A CA -0.458 51.520 52.037 -0.099 0.000 0.814 31 A CB 0.954 19.906 19.000 -0.079 0.000 1.206 31 A HN 0.168 nan 8.150 nan 0.000 0.482 32 D N 1.431 121.707 120.400 -0.207 0.000 2.210 32 D HA 0.442 5.085 4.640 0.004 0.000 0.249 32 D C -0.314 175.892 176.300 -0.156 0.000 1.062 32 D CA 0.204 54.014 54.000 -0.316 0.000 0.891 32 D CB 1.379 41.716 40.800 -0.771 0.000 1.186 32 D HN 0.242 nan 8.370 nan 0.000 0.432 33 I N 1.921 122.482 120.570 -0.015 0.000 2.509 33 I HA 0.369 4.542 4.170 0.004 0.000 0.293 33 I C 0.205 176.473 176.117 0.252 0.000 1.020 33 I CA -0.726 60.628 61.300 0.089 0.000 1.088 33 I CB 1.473 39.501 38.000 0.046 0.000 1.267 33 I HN 0.178 nan 8.210 nan 0.000 0.430 34 I N 6.314 126.963 120.570 0.132 0.000 2.312 34 I HA 0.318 4.490 4.170 0.004 0.000 0.290 34 I C -0.648 175.421 176.117 -0.079 0.000 1.008 34 I CA -0.518 60.808 61.300 0.044 0.000 1.226 34 I CB 1.049 38.935 38.000 -0.189 0.000 1.371 34 I HN 0.252 nan 8.210 nan 0.000 0.468 35 L N 7.226 128.488 121.223 0.064 0.000 2.298 35 L HA 0.494 4.837 4.340 0.004 0.000 0.284 35 L C -0.710 176.326 176.870 0.278 0.000 1.013 35 L CA -0.097 54.790 54.840 0.078 0.000 0.824 35 L CB 0.604 42.716 42.059 0.089 0.000 1.221 35 L HN 0.293 nan 8.230 nan 0.000 0.418 36 F N 1.681 121.652 119.950 0.035 0.000 2.469 36 F HA 0.615 5.144 4.527 0.004 0.000 0.332 36 F C 0.198 175.995 175.800 -0.005 0.000 1.103 36 F CA -1.279 56.733 58.000 0.019 0.000 0.979 36 F CB 1.764 40.771 39.000 0.012 0.000 1.137 36 F HN 0.454 nan 8.300 nan 0.000 0.463 37 D N 2.101 122.596 120.400 0.159 0.000 2.655 37 D HA 0.203 4.846 4.640 0.004 0.000 0.229 37 D C 0.627 176.916 176.300 -0.018 0.000 1.229 37 D CA -0.375 53.657 54.000 0.054 0.000 0.807 37 D CB 2.760 43.580 40.800 0.032 0.000 1.514 37 D HN 0.565 nan 8.370 nan 0.000 0.444 38 I N 1.100 121.623 120.570 -0.077 0.000 2.394 38 I HA -0.144 4.029 4.170 0.004 0.000 0.251 38 I C 1.011 177.034 176.117 -0.157 0.000 1.136 38 I CA 0.883 62.076 61.300 -0.177 0.000 1.425 38 I CB 0.094 37.899 38.000 -0.326 0.000 1.079 38 I HN 0.636 nan 8.210 nan 0.000 0.425 39 C N 1.495 120.736 119.300 -0.097 0.000 4.331 39 C HA -0.222 4.240 4.460 0.004 0.000 0.293 39 C C 0.286 175.302 174.990 0.043 0.000 1.436 39 C CA 1.042 60.046 59.018 -0.022 0.000 1.993 39 C CB -3.353 24.393 27.740 0.010 0.000 1.266 39 C HN 0.904 nan 8.230 nan 0.000 0.795 40 H N -2.788 116.269 119.070 -0.021 0.000 2.981 40 H HA 0.719 5.277 4.556 0.004 0.000 0.327 40 H C -1.112 174.195 175.328 -0.035 0.000 1.342 40 H CA -0.822 55.211 56.048 -0.025 0.000 1.123 40 H CB 0.354 30.100 29.762 -0.025 0.000 1.851 40 H HN -0.006 nan 8.280 nan 0.000 0.531 41 D N 0.213 120.729 120.400 0.193 0.000 2.348 41 D HA 0.389 5.031 4.640 0.004 0.000 0.249 41 D C 0.015 176.379 176.300 0.106 0.000 1.110 41 D CA -0.144 53.893 54.000 0.061 0.000 0.967 41 D CB 1.249 42.066 40.800 0.029 0.000 1.139 41 D HN 0.477 nan 8.370 nan 0.000 0.466 42 I N 0.944 121.503 120.570 -0.019 0.000 2.436 42 I HA 0.170 4.342 4.170 0.004 0.000 0.289 42 I C 1.531 177.631 176.117 -0.029 0.000 1.010 42 I CA -0.529 60.767 61.300 -0.007 0.000 1.098 42 I CB 1.903 39.873 38.000 -0.051 0.000 1.266 42 I HN 0.485 nan 8.210 nan 0.000 0.434 43 E N 3.256 123.456 120.200 0.000 0.000 2.118 43 E HA -0.235 4.117 4.350 0.004 0.000 0.195 43 E C 1.861 178.452 176.600 -0.015 0.000 0.992 43 E CA 2.247 58.646 56.400 -0.003 0.000 0.804 43 E CB -0.819 28.887 29.700 0.008 0.000 0.741 43 E HN 0.839 nan 8.360 nan 0.000 0.458 44 T N -2.215 112.328 114.554 -0.019 0.000 3.055 44 T HA 0.007 4.359 4.350 0.004 0.000 0.265 44 T C 0.983 175.655 174.700 -0.046 0.000 1.111 44 T CA 0.593 62.679 62.100 -0.024 0.000 1.118 44 T CB -0.243 68.621 68.868 -0.005 0.000 0.909 44 T HN 0.291 nan 8.240 nan 0.000 0.501 45 N N 2.023 120.667 118.700 -0.093 0.000 2.469 45 N HA 0.137 4.879 4.740 0.004 0.000 0.239 45 N C -0.172 175.203 175.510 -0.226 0.000 1.053 45 N CA -0.343 52.588 53.050 -0.198 0.000 0.937 45 N CB 0.489 38.784 38.487 -0.320 0.000 1.163 45 N HN 0.312 nan 8.380 nan 0.000 0.509 46 E N 3.270 123.422 120.200 -0.080 0.000 2.351 46 E HA 0.030 4.382 4.350 0.004 0.000 0.236 46 E C -0.952 175.714 176.600 0.109 0.000 1.341 46 E CA -0.116 56.299 56.400 0.024 0.000 1.579 46 E CB -0.383 29.378 29.700 0.102 0.000 1.393 46 E HN 0.635 nan 8.360 nan 0.000 0.438 47 Y N -3.116 117.182 120.300 -0.003 0.000 2.581 47 Y HA 0.564 5.116 4.550 0.003 0.000 0.337 47 Y C -3.183 172.712 175.900 -0.008 0.000 1.108 47 Y CA -3.613 54.478 58.100 -0.016 0.000 1.033 47 Y CB 0.550 38.982 38.460 -0.046 0.000 1.318 47 Y HN -0.186 nan 8.280 nan 0.000 0.459 48 P HA 0.273 nan 4.420 nan 0.000 0.276 48 P C -0.371 176.971 177.300 0.070 0.000 1.235 48 P CA -0.068 63.067 63.100 0.057 0.000 0.772 48 P CB 0.889 32.634 31.700 0.074 0.000 0.871 49 L N 1.609 122.820 121.223 -0.020 0.000 2.543 49 L HA 0.524 4.867 4.340 0.004 0.000 0.231 49 L C 1.126 178.001 176.870 0.009 0.000 1.194 49 L CA -1.083 53.748 54.840 -0.014 0.000 0.823 49 L CB -0.021 41.983 42.059 -0.091 0.000 1.374 49 L HN 0.351 nan 8.230 nan 0.000 0.507 50 A N -0.075 122.744 122.820 -0.002 0.000 2.386 50 A HA 0.439 4.762 4.320 0.004 0.000 0.246 50 A C 0.160 177.747 177.584 0.004 0.000 1.089 50 A CA -0.033 52.006 52.037 0.004 0.000 0.790 50 A CB 0.133 19.132 19.000 -0.002 0.000 1.042 50 A HN 0.746 nan 8.150 nan 0.000 0.497 51 T N -1.584 112.976 114.554 0.010 0.000 2.936 51 T HA 0.450 4.803 4.350 0.004 0.000 0.282 51 T C 1.192 175.898 174.700 0.010 0.000 1.003 51 T CA 0.042 62.151 62.100 0.014 0.000 1.005 51 T CB 1.130 70.007 68.868 0.015 0.000 1.097 51 T HN 0.478 nan 8.240 nan 0.000 0.532 52 S N 0.631 116.339 115.700 0.012 0.000 2.372 52 S HA -0.173 4.300 4.470 0.004 0.000 0.227 52 S C 2.807 177.408 174.600 0.000 0.000 1.044 52 S CA 1.899 60.101 58.200 0.005 0.000 1.050 52 S CB -0.987 62.214 63.200 0.003 0.000 0.901 52 S HN 0.898 nan 8.310 nan 0.000 0.447 53 R N 1.853 122.354 120.500 0.002 0.000 2.091 53 R HA -0.162 4.180 4.340 0.004 0.000 0.238 53 R C 1.797 178.098 176.300 0.001 0.000 1.136 53 R CA 2.027 58.127 56.100 0.000 0.000 0.959 53 R CB -1.806 28.495 30.300 0.002 0.000 0.856 53 R HN 0.484 nan 8.270 nan 0.000 0.437 54 D N 0.463 120.865 120.400 0.002 0.000 2.104 54 D HA -0.142 4.500 4.640 0.004 0.000 0.194 54 D C 1.994 178.295 176.300 0.002 0.000 0.994 54 D CA 1.627 55.627 54.000 0.001 0.000 0.830 54 D CB -0.351 40.450 40.800 0.002 0.000 0.959 54 D HN 0.293 nan 8.370 nan 0.000 0.452 55 L N 1.501 122.726 121.223 0.004 0.000 2.046 55 L HA -0.157 4.185 4.340 0.004 0.000 0.208 55 L C 1.979 178.852 176.870 0.005 0.000 1.077 55 L CA 1.712 56.558 54.840 0.009 0.000 0.747 55 L CB -0.503 41.564 42.059 0.013 0.000 0.896 55 L HN -0.004 nan 8.230 nan 0.000 0.432 56 E N -0.623 119.576 120.200 -0.003 0.000 2.077 56 E HA -0.245 4.108 4.350 0.004 0.000 0.193 56 E C 2.029 178.628 176.600 -0.002 0.000 0.989 56 E CA 1.457 57.853 56.400 -0.007 0.000 0.800 56 E CB -0.190 29.503 29.700 -0.012 0.000 0.746 56 E HN 0.615 nan 8.360 nan 0.000 0.452 57 E N 0.623 120.822 120.200 -0.001 0.000 2.153 57 E HA -0.171 4.182 4.350 0.004 0.000 0.194 57 E C 2.028 178.629 176.600 0.002 0.000 0.988 57 E CA 0.854 57.253 56.400 -0.000 0.000 0.811 57 E CB -0.067 29.632 29.700 -0.001 0.000 0.746 57 E HN 0.242 nan 8.360 nan 0.000 0.466 58 A N 0.909 123.731 122.820 0.003 0.000 1.898 58 A HA -0.058 4.264 4.320 0.004 0.000 0.216 58 A C 2.424 180.017 177.584 0.014 0.000 1.181 58 A CA 1.503 53.543 52.037 0.006 0.000 0.620 58 A CB -1.058 17.946 19.000 0.006 0.000 0.819 58 A HN 0.364 nan 8.150 nan 0.000 0.442 59 G N -0.107 108.705 108.800 0.019 0.000 2.442 59 G HA2 -0.194 3.768 3.960 0.004 0.000 0.219 59 G HA3 -0.194 3.768 3.960 0.004 0.000 0.219 59 G C 1.545 176.459 174.900 0.023 0.000 1.141 59 G CA 1.100 46.217 45.100 0.028 0.000 0.763 59 G HN 0.429 nan 8.290 nan 0.000 0.554 60 L N -0.263 120.968 121.223 0.012 0.000 2.093 60 L HA 0.012 4.354 4.340 0.004 0.000 0.208 60 L C 2.749 179.624 176.870 0.008 0.000 1.085 60 L CA 1.095 55.940 54.840 0.009 0.000 0.755 60 L CB -0.260 41.802 42.059 0.004 0.000 0.904 60 L HN 0.295 nan 8.230 nan 0.000 0.435 61 E N -0.272 119.932 120.200 0.007 0.000 2.152 61 E HA -0.159 4.193 4.350 0.004 0.000 0.192 61 E C 2.231 178.834 176.600 0.004 0.000 0.983 61 E CA 0.771 57.173 56.400 0.004 0.000 0.818 61 E CB 0.267 29.968 29.700 0.001 0.000 0.758 61 E HN 0.241 nan 8.360 nan 0.000 0.467 62 V N 1.350 121.270 119.914 0.010 0.000 2.261 62 V HA -0.263 3.859 4.120 0.004 0.000 0.246 62 V C 1.996 178.092 176.094 0.004 0.000 1.047 62 V CA 2.053 64.358 62.300 0.009 0.000 1.015 62 V CB -0.414 31.424 31.823 0.024 0.000 0.642 62 V HN 0.279 nan 8.190 nan 0.000 0.446 63 E N -0.115 120.092 120.200 0.012 0.000 2.153 63 E HA -0.283 4.069 4.350 0.004 0.000 0.194 63 E C 2.222 178.823 176.600 0.001 0.000 0.988 63 E CA 1.241 57.646 56.400 0.009 0.000 0.811 63 E CB -0.197 29.515 29.700 0.019 0.000 0.746 63 E HN 0.532 nan 8.360 nan 0.000 0.466 64 K N 0.875 121.276 120.400 0.001 0.000 2.173 64 K HA -0.198 4.124 4.320 0.004 0.000 0.207 64 K C 2.162 178.759 176.600 -0.005 0.000 1.046 64 K CA 1.892 58.178 56.287 -0.001 0.000 0.929 64 K CB -0.181 32.319 32.500 -0.000 0.000 0.720 64 K HN 0.199 nan 8.250 nan 0.000 0.453 65 T N -3.641 110.909 114.554 -0.008 0.000 3.035 65 T HA 0.078 4.431 4.350 0.004 0.000 0.268 65 T C 1.429 176.118 174.700 -0.018 0.000 1.109 65 T CA 1.029 63.121 62.100 -0.013 0.000 1.119 65 T CB -0.042 68.817 68.868 -0.017 0.000 0.900 65 T HN 0.467 nan 8.240 nan 0.000 0.503 66 G N 0.976 109.765 108.800 -0.019 0.000 2.179 66 G HA2 -0.163 3.800 3.960 0.004 0.000 0.220 66 G HA3 -0.163 3.800 3.960 0.004 0.000 0.220 66 G C 0.227 175.104 174.900 -0.038 0.000 0.990 66 G CA -0.259 44.828 45.100 -0.023 0.000 0.646 66 G HN 0.614 nan 8.290 nan 0.000 0.517 67 R N 0.327 120.798 120.500 -0.048 0.000 2.608 67 R HA 0.646 4.988 4.340 0.004 0.000 0.255 67 R C 0.348 176.600 176.300 -0.079 0.000 1.086 67 R CA -0.539 55.510 56.100 -0.085 0.000 1.125 67 R CB 0.425 30.666 30.300 -0.099 0.000 1.193 67 R HN 0.261 nan 8.270 nan 0.000 0.553 68 K N 0.416 120.722 120.400 -0.156 0.000 2.143 68 K HA 0.565 4.888 4.320 0.004 0.000 0.272 68 K C -0.605 176.020 176.600 0.042 0.000 1.001 68 K CA -0.465 55.771 56.287 -0.086 0.000 0.915 68 K CB 1.792 34.156 32.500 -0.227 0.000 1.047 68 K HN 0.612 nan 8.250 nan 0.000 0.458 69 A N 2.565 125.534 122.820 0.248 0.000 2.355 69 A HA 0.418 4.741 4.320 0.004 0.000 0.317 69 A C -1.875 175.952 177.584 0.406 0.000 1.094 69 A CA -0.585 51.634 52.037 0.305 0.000 0.764 69 A CB 0.703 19.788 19.000 0.141 0.000 1.230 69 A HN 0.729 nan 8.150 nan 0.000 0.448 70 Y N 2.209 122.650 120.300 0.234 0.000 2.326 70 Y HA 0.552 5.104 4.550 0.004 0.000 0.331 70 Y C 0.362 176.302 175.900 0.067 0.000 0.962 70 Y CA -0.209 57.906 58.100 0.026 0.000 1.167 70 Y CB 1.652 39.941 38.460 -0.285 0.000 1.148 70 Y HN 0.803 nan 8.280 nan 0.000 0.463 71 T N 2.549 116.995 114.554 -0.180 0.000 2.925 71 T HA 0.946 5.299 4.350 0.004 0.000 0.285 71 T C -0.682 173.966 174.700 -0.086 0.000 1.021 71 T CA -0.552 61.537 62.100 -0.019 0.000 1.042 71 T CB 1.713 70.561 68.868 -0.033 0.000 1.037 71 T HN 1.021 nan 8.240 nan 0.000 0.481 72 A N 1.828 124.728 122.820 0.133 0.000 2.540 72 A HA 0.596 4.918 4.320 0.004 0.000 0.297 72 A C -0.760 176.803 177.584 -0.036 0.000 1.056 72 A CA -0.989 51.053 52.037 0.007 0.000 0.700 72 A CB 1.168 20.177 19.000 0.015 0.000 1.280 72 A HN 0.858 nan 8.150 nan 0.000 0.398 73 E N 1.060 121.212 120.200 -0.081 0.000 2.152 73 E HA 0.484 4.836 4.350 0.004 0.000 0.285 73 E C -1.052 175.466 176.600 -0.138 0.000 1.043 73 E CA -0.276 56.082 56.400 -0.070 0.000 0.839 73 E CB 1.460 31.141 29.700 -0.033 0.000 1.069 73 E HN 0.340 nan 8.360 nan 0.000 0.399 74 V N 2.920 122.738 119.914 -0.159 0.000 2.752 74 V HA 0.064 4.186 4.120 0.004 0.000 0.302 74 V C -0.813 175.208 176.094 -0.122 0.000 1.133 74 V CA -1.005 61.159 62.300 -0.228 0.000 0.919 74 V CB 2.280 33.763 31.823 -0.566 0.000 1.026 74 V HN 0.614 nan 8.190 nan 0.000 0.429 75 D N 2.997 123.344 120.400 -0.088 0.000 2.313 75 D HA 0.231 4.873 4.640 0.004 0.000 0.239 75 D C 1.157 177.425 176.300 -0.053 0.000 1.142 75 D CA -0.146 53.814 54.000 -0.066 0.000 0.847 75 D CB 2.066 42.851 40.800 -0.026 0.000 1.082 75 D HN 0.468 nan 8.370 nan 0.000 0.480 76 V N 2.952 122.841 119.914 -0.042 0.000 3.026 76 V HA -0.144 3.978 4.120 0.004 0.000 0.265 76 V C 1.828 177.885 176.094 -0.063 0.000 1.121 76 V CA 1.098 63.377 62.300 -0.035 0.000 1.142 76 V CB -0.688 31.115 31.823 -0.034 0.000 0.730 76 V HN 0.419 nan 8.190 nan 0.000 0.503 77 R N 0.699 121.164 120.500 -0.058 0.000 2.235 77 R HA 0.056 4.398 4.340 0.004 0.000 0.213 77 R C 0.776 177.053 176.300 -0.038 0.000 1.059 77 R CA 0.887 56.955 56.100 -0.054 0.000 0.997 77 R CB -0.158 30.123 30.300 -0.032 0.000 0.884 77 R HN 0.518 nan 8.270 nan 0.000 0.462 78 D N 0.877 121.257 120.400 -0.035 0.000 2.485 78 D HA 0.053 4.696 4.640 0.004 0.000 0.221 78 D C 0.618 176.901 176.300 -0.028 0.000 1.112 78 D CA -0.142 53.842 54.000 -0.027 0.000 0.911 78 D CB 0.626 41.410 40.800 -0.027 0.000 1.019 78 D HN -0.034 nan 8.370 nan 0.000 0.516 79 R N 2.731 123.218 120.500 -0.021 0.000 2.096 79 R HA -0.152 4.191 4.340 0.004 0.000 0.235 79 R C 1.845 178.147 176.300 0.004 0.000 1.127 79 R CA 1.472 57.568 56.100 -0.007 0.000 0.968 79 R CB 0.072 30.370 30.300 -0.003 0.000 0.861 79 R HN 0.445 nan 8.270 nan 0.000 0.440 80 A N 0.883 123.702 122.820 -0.001 0.000 1.903 80 A HA -0.235 4.087 4.320 0.004 0.000 0.219 80 A C 2.360 179.936 177.584 -0.013 0.000 1.191 80 A CA 2.114 54.150 52.037 -0.001 0.000 0.638 80 A CB -0.928 18.070 19.000 -0.004 0.000 0.823 80 A HN 0.550 nan 8.150 nan 0.000 0.451 81 A N -0.835 121.963 122.820 -0.036 0.000 1.902 81 A HA 0.034 4.357 4.320 0.004 0.000 0.217 81 A C 2.247 179.760 177.584 -0.117 0.000 1.181 81 A CA 1.776 53.766 52.037 -0.079 0.000 0.623 81 A CB -0.945 17.997 19.000 -0.096 0.000 0.818 81 A HN 0.443 nan 8.150 nan 0.000 0.443 82 V N -0.194 119.679 119.914 -0.069 0.000 2.295 82 V HA -0.233 3.889 4.120 0.004 0.000 0.246 82 V C 2.787 178.940 176.094 0.098 0.000 1.049 82 V CA 2.400 64.707 62.300 0.010 0.000 1.024 82 V CB -0.934 30.948 31.823 0.098 0.000 0.648 82 V HN 0.546 nan 8.190 nan 0.000 0.447 83 S N -0.741 115.005 115.700 0.077 0.000 2.368 83 S HA -0.201 4.272 4.470 0.004 0.000 0.225 83 S C 2.114 176.765 174.600 0.084 0.000 1.030 83 S CA 1.656 59.921 58.200 0.108 0.000 0.999 83 S CB -0.382 62.870 63.200 0.087 0.000 0.844 83 S HN 0.533 nan 8.310 nan 0.000 0.459 84 R N 1.259 121.778 120.500 0.032 0.000 2.080 84 R HA -0.120 4.222 4.340 0.004 0.000 0.236 84 R C 1.861 178.166 176.300 0.009 0.000 1.137 84 R CA 1.525 57.634 56.100 0.015 0.000 0.943 84 R CB -0.246 30.048 30.300 -0.010 0.000 0.846 84 R HN 0.266 nan 8.270 nan 0.000 0.431 85 E N 0.733 120.920 120.200 -0.022 0.000 2.106 85 E HA -0.175 4.177 4.350 0.004 0.000 0.192 85 E C 1.972 178.638 176.600 0.110 0.000 0.984 85 E CA 0.654 57.060 56.400 0.009 0.000 0.806 85 E CB -0.269 29.284 29.700 -0.246 0.000 0.750 85 E HN 0.246 nan 8.360 nan 0.000 0.458 86 L N 1.023 122.366 121.223 0.200 0.000 2.056 86 L HA -0.074 4.268 4.340 0.004 0.000 0.207 86 L C 2.220 178.968 176.870 -0.203 0.000 1.078 86 L CA 1.846 56.710 54.840 0.040 0.000 0.749 86 L CB -0.882 41.220 42.059 0.072 0.000 0.901 86 L HN 0.036 nan 8.230 nan 0.000 0.433 87 A N -0.200 122.582 122.820 -0.062 0.000 1.873 87 A HA -0.284 4.038 4.320 0.004 0.000 0.218 87 A C 2.092 179.587 177.584 -0.148 0.000 1.193 87 A CA 2.180 54.191 52.037 -0.043 0.000 0.629 87 A CB -0.884 18.156 19.000 0.067 0.000 0.826 87 A HN 0.623 nan 8.150 nan 0.000 0.447 88 N N 0.282 118.889 118.700 -0.155 0.000 2.120 88 N HA -0.107 4.636 4.740 0.004 0.000 0.188 88 N C 1.862 177.059 175.510 -0.521 0.000 1.024 88 N CA 1.630 54.558 53.050 -0.203 0.000 0.852 88 N CB -0.610 37.858 38.487 -0.032 0.000 1.003 88 N HN 0.512 nan 8.380 nan 0.000 0.424 89 A N 0.731 123.027 122.820 -0.873 0.000 1.929 89 A HA -0.014 4.309 4.320 0.004 0.000 0.216 89 A C 2.528 179.658 177.584 -0.756 0.000 1.176 89 A CA 0.958 52.214 52.037 -1.302 0.000 0.628 89 A CB -0.626 17.614 19.000 -1.266 0.000 0.816 89 A HN 0.093 nan 8.150 nan 0.000 0.444 90 V N -0.053 119.552 119.914 -0.516 0.000 2.358 90 V HA -0.226 3.896 4.120 0.004 0.000 0.246 90 V C 3.023 178.994 176.094 -0.206 0.000 1.047 90 V CA 1.834 63.918 62.300 -0.360 0.000 1.035 90 V CB -1.127 30.375 31.823 -0.535 0.000 0.658 90 V HN 0.590 nan 8.190 nan 0.000 0.452 91 A N -0.696 122.012 122.820 -0.187 0.000 2.019 91 A HA -0.258 4.064 4.320 0.004 0.000 0.219 91 A C 2.269 179.803 177.584 -0.083 0.000 1.164 91 A CA 2.002 53.983 52.037 -0.093 0.000 0.644 91 A CB -0.369 18.592 19.000 -0.066 0.000 0.805 91 A HN 0.663 nan 8.150 nan 0.000 0.449 92 E N -1.511 118.584 120.200 -0.175 0.000 2.060 92 E HA -0.053 4.299 4.350 0.004 0.000 0.189 92 E C 1.164 177.816 176.600 0.087 0.000 0.974 92 E CA 0.706 57.040 56.400 -0.110 0.000 0.808 92 E CB -0.077 29.472 29.700 -0.252 0.000 0.768 92 E HN 0.520 nan 8.360 nan 0.000 0.453 93 F N -0.331 119.570 119.950 -0.083 0.000 2.664 93 F HA 0.320 4.850 4.527 0.004 0.000 0.296 93 F C 1.821 177.583 175.800 -0.064 0.000 1.125 93 F CA 0.820 58.779 58.000 -0.069 0.000 1.444 93 F CB 0.222 39.169 39.000 -0.088 0.000 1.114 93 F HN 0.270 nan 8.300 nan 0.000 0.576 94 G N 0.610 109.468 108.800 0.097 0.000 2.179 94 G HA2 -0.313 3.649 3.960 0.004 0.000 0.260 94 G HA3 -0.313 3.649 3.960 0.004 0.000 0.260 94 G C 0.394 175.313 174.900 0.032 0.000 0.977 94 G CA 0.586 45.714 45.100 0.047 0.000 0.641 94 G HN 0.448 nan 8.290 nan 0.000 0.533 95 K N -1.346 119.066 120.400 0.021 0.000 2.660 95 K HA 0.636 4.959 4.320 0.004 0.000 0.285 95 K C -2.252 174.336 176.600 -0.021 0.000 0.997 95 K CA -0.904 55.391 56.287 0.012 0.000 0.861 95 K CB 1.275 33.783 32.500 0.014 0.000 1.469 95 K HN 0.619 nan 8.250 nan 0.000 0.395 96 L N 2.793 124.006 121.223 -0.017 0.000 2.528 96 L HA 0.462 4.805 4.340 0.004 0.000 0.267 96 L C -1.012 175.851 176.870 -0.012 0.000 0.961 96 L CA 0.000 54.817 54.840 -0.039 0.000 0.866 96 L CB 1.837 43.839 42.059 -0.095 0.000 1.248 96 L HN 0.781 nan 8.230 nan 0.000 0.404 97 D N 2.908 123.291 120.400 -0.029 0.000 2.431 97 D HA 0.267 4.910 4.640 0.004 0.000 0.227 97 D C -0.296 175.979 176.300 -0.041 0.000 1.030 97 D CA 0.827 54.807 54.000 -0.033 0.000 0.897 97 D CB 1.174 41.947 40.800 -0.046 0.000 1.058 97 D HN 0.235 nan 8.370 nan 0.000 0.500 98 V N 1.409 121.294 119.914 -0.048 0.000 2.686 98 V HA 0.361 4.484 4.120 0.004 0.000 0.306 98 V C -0.507 175.552 176.094 -0.058 0.000 1.065 98 V CA -0.844 61.423 62.300 -0.056 0.000 0.894 98 V CB 2.937 34.719 31.823 -0.068 0.000 1.004 98 V HN -0.260 nan 8.190 nan 0.000 0.424 99 V N 4.795 124.679 119.914 -0.049 0.000 2.448 99 V HA 0.539 4.662 4.120 0.004 0.000 0.295 99 V C -0.424 175.640 176.094 -0.051 0.000 1.025 99 V CA -0.617 61.652 62.300 -0.051 0.000 0.859 99 V CB 2.017 33.825 31.823 -0.024 0.000 0.988 99 V HN 0.610 nan 8.190 nan 0.000 0.431 100 V N 4.177 124.058 119.914 -0.055 0.000 2.304 100 V HA 0.559 4.682 4.120 0.004 0.000 0.278 100 V C 0.524 176.606 176.094 -0.020 0.000 1.018 100 V CA -0.522 61.754 62.300 -0.039 0.000 0.814 100 V CB 1.445 33.253 31.823 -0.024 0.000 1.021 100 V HN 0.949 nan 8.190 nan 0.000 0.440 101 A N 3.616 126.423 122.820 -0.023 0.000 2.798 101 A HA 0.368 4.691 4.320 0.004 0.000 0.316 101 A C 0.867 178.443 177.584 -0.014 0.000 1.506 101 A CA -0.119 51.902 52.037 -0.026 0.000 1.162 101 A CB -0.531 18.442 19.000 -0.045 0.000 1.138 101 A HN 0.907 nan 8.150 nan 0.000 0.532 102 N N 1.875 120.582 118.700 0.011 0.000 2.294 102 N HA 0.204 4.946 4.740 0.004 0.000 0.186 102 N C 0.740 176.259 175.510 0.016 0.000 1.107 102 N CA 0.600 53.670 53.050 0.034 0.000 0.884 102 N CB 0.162 38.706 38.487 0.094 0.000 1.030 102 N HN 0.544 nan 8.380 nan 0.000 0.482 103 A N 0.009 122.832 122.820 0.005 0.000 2.540 103 A HA 0.531 4.854 4.320 0.004 0.000 0.239 103 A C 0.597 178.182 177.584 0.002 0.000 1.061 103 A CA 0.633 52.672 52.037 0.003 0.000 0.758 103 A CB -0.368 18.631 19.000 -0.001 0.000 0.991 103 A HN 0.454 nan 8.150 nan 0.000 0.502 104 G N 0.516 109.333 108.800 0.028 0.000 2.601 104 G HA2 0.578 4.540 3.960 0.004 0.000 0.291 104 G HA3 0.578 4.540 3.960 0.004 0.000 0.291 104 G C -0.846 174.117 174.900 0.105 0.000 1.456 104 G CA -0.125 45.012 45.100 0.062 0.000 0.804 104 G HN 1.488 nan 8.290 nan 0.000 0.499 105 I N -2.834 117.817 120.570 0.136 0.000 3.108 105 I HA 0.849 5.021 4.170 0.004 0.000 0.312 105 I C -0.781 175.484 176.117 0.247 0.000 1.095 105 I CA -1.260 60.123 61.300 0.138 0.000 1.000 105 I CB 2.512 40.511 38.000 -0.001 0.000 1.229 105 I HN 0.595 nan 8.210 nan 0.000 0.454 106 C N 4.152 123.581 119.300 0.213 0.000 3.418 106 C HA 0.493 4.955 4.460 0.004 0.000 0.238 106 C C -2.499 172.555 174.990 0.107 0.000 1.205 106 C CA -1.122 57.933 59.018 0.061 0.000 1.376 106 C CB 0.323 27.952 27.740 -0.186 0.000 1.826 106 C HN 0.648 nan 8.230 nan 0.000 0.513 107 P HA 0.176 nan 4.420 nan 0.000 0.220 107 P C -0.046 177.283 177.300 0.048 0.000 1.806 107 P CA 0.261 63.386 63.100 0.043 0.000 0.976 107 P CB -0.250 31.462 31.700 0.021 0.000 1.952 108 L N 0.594 121.850 121.223 0.056 0.000 2.467 108 L HA 0.615 4.957 4.340 0.004 0.000 0.270 108 L C 1.105 178.017 176.870 0.070 0.000 1.205 108 L CA 0.414 55.284 54.840 0.050 0.000 0.828 108 L CB 0.017 42.099 42.059 0.037 0.000 1.101 108 L HN 0.314 nan 8.230 nan 0.000 0.479 109 G N 0.276 109.119 108.800 0.071 0.000 2.158 109 G HA2 0.297 4.260 3.960 0.004 0.000 0.238 109 G HA3 0.297 4.260 3.960 0.004 0.000 0.238 109 G C -0.105 174.846 174.900 0.084 0.000 1.723 109 G CA -0.197 44.980 45.100 0.128 0.000 0.911 109 G HN 0.761 nan 8.290 nan 0.000 0.741 110 A N 1.827 124.754 122.820 0.178 0.000 2.119 110 A HA 0.112 4.434 4.320 0.004 0.000 0.217 110 A C 1.731 179.386 177.584 0.119 0.000 1.153 110 A CA 1.955 54.063 52.037 0.119 0.000 0.692 110 A CB -0.511 18.555 19.000 0.109 0.000 0.799 110 A HN 1.386 nan 8.150 nan 0.000 0.458 111 H N -1.208 117.883 119.070 0.036 0.000 2.539 111 H HA 0.331 4.888 4.556 0.001 0.000 0.267 111 H C 0.240 175.588 175.328 0.033 0.000 0.982 111 H CA -0.284 55.782 56.048 0.031 0.000 1.146 111 H CB -0.628 29.152 29.762 0.030 0.000 1.382 111 H HN 0.334 nan 8.280 nan 0.000 0.577 112 L N 3.046 124.021 121.223 -0.413 0.000 2.418 112 L HA 0.289 4.631 4.340 0.004 0.000 0.265 112 L C -1.711 175.096 176.870 -0.105 0.000 1.143 112 L CA -1.985 52.666 54.840 -0.315 0.000 0.809 112 L CB 0.988 42.874 42.059 -0.288 0.000 1.124 112 L HN 0.127 nan 8.230 nan 0.000 0.456 113 P HA 0.109 nan 4.420 nan 0.000 0.282 113 P C 0.761 178.067 177.300 0.009 0.000 1.287 113 P CA -0.518 62.571 63.100 -0.017 0.000 0.792 113 P CB 0.898 32.593 31.700 -0.008 0.000 1.163 114 V N -0.689 119.231 119.914 0.010 0.000 2.720 114 V HA -0.221 3.901 4.120 0.004 0.000 0.256 114 V C 2.769 178.917 176.094 0.090 0.000 1.082 114 V CA 1.830 64.147 62.300 0.029 0.000 1.101 114 V CB -1.339 30.462 31.823 -0.037 0.000 0.693 114 V HN 0.565 nan 8.190 nan 0.000 0.479 115 Q N 1.017 120.855 119.800 0.065 0.000 2.173 115 Q HA -0.246 4.097 4.340 0.004 0.000 0.208 115 Q C 2.188 178.255 176.000 0.111 0.000 0.989 115 Q CA 2.297 58.150 55.803 0.082 0.000 0.872 115 Q CB -0.639 28.127 28.738 0.048 0.000 0.909 115 Q HN 0.629 nan 8.270 nan 0.000 0.420 116 A N -0.682 122.194 122.820 0.093 0.000 1.940 116 A HA -0.180 4.143 4.320 0.004 0.000 0.219 116 A C 1.999 179.681 177.584 0.162 0.000 1.176 116 A CA 1.449 53.542 52.037 0.093 0.000 0.631 116 A CB -0.967 18.062 19.000 0.048 0.000 0.814 116 A HN 0.598 nan 8.150 nan 0.000 0.446 117 F N 0.717 120.701 119.950 0.057 0.000 2.084 117 F HA -0.015 4.514 4.527 0.005 0.000 0.296 117 F C 2.549 178.432 175.800 0.138 0.000 1.111 117 F CA 1.430 59.483 58.000 0.089 0.000 1.224 117 F CB -0.310 38.711 39.000 0.035 0.000 0.991 117 F HN 0.256 nan 8.300 nan 0.000 0.471 118 A N 0.199 123.296 122.820 0.461 0.000 1.908 118 A HA -0.234 4.089 4.320 0.004 0.000 0.218 118 A C 1.921 179.632 177.584 0.211 0.000 1.181 118 A CA 2.169 54.413 52.037 0.344 0.000 0.627 118 A CB -1.077 18.077 19.000 0.256 0.000 0.818 118 A HN 0.494 nan 8.150 nan 0.000 0.445 119 D N -0.060 120.426 120.400 0.143 0.000 2.097 119 D HA -0.033 4.610 4.640 0.004 0.000 0.197 119 D C 2.300 178.642 176.300 0.069 0.000 0.984 119 D CA 1.517 55.568 54.000 0.086 0.000 0.826 119 D CB -0.542 40.292 40.800 0.056 0.000 0.973 119 D HN 0.413 nan 8.370 nan 0.000 0.460 120 A N 0.485 123.347 122.820 0.071 0.000 1.883 120 A HA -0.210 4.112 4.320 0.004 0.000 0.217 120 A C 2.164 179.772 177.584 0.040 0.000 1.186 120 A CA 1.205 53.282 52.037 0.067 0.000 0.624 120 A CB -1.087 17.959 19.000 0.077 0.000 0.822 120 A HN 0.231 nan 8.150 nan 0.000 0.444 121 F N 0.985 120.856 119.950 -0.132 0.000 2.146 121 F HA -0.150 4.380 4.527 0.005 0.000 0.298 121 F C 1.879 177.689 175.800 0.017 0.000 1.096 121 F CA 1.973 59.921 58.000 -0.086 0.000 1.275 121 F CB -0.171 38.744 39.000 -0.142 0.000 1.008 121 F HN 0.239 nan 8.300 nan 0.000 0.480 122 D N -0.276 120.162 120.400 0.063 0.000 2.123 122 D HA -0.155 4.488 4.640 0.004 0.000 0.196 122 D C 2.478 178.712 176.300 -0.110 0.000 0.992 122 D CA 1.616 55.606 54.000 -0.017 0.000 0.833 122 D CB -0.475 40.355 40.800 0.050 0.000 0.954 122 D HN 0.211 nan 8.370 nan 0.000 0.455 123 V N 1.191 121.057 119.914 -0.080 0.000 2.302 123 V HA -0.140 3.983 4.120 0.004 0.000 0.243 123 V C 1.686 177.698 176.094 -0.136 0.000 1.036 123 V CA 1.566 63.812 62.300 -0.090 0.000 1.020 123 V CB -0.321 31.477 31.823 -0.042 0.000 0.657 123 V HN 0.009 nan 8.190 nan 0.000 0.453 124 D N -1.030 119.291 120.400 -0.132 0.000 2.234 124 D HA -0.057 4.585 4.640 0.004 0.000 0.205 124 D C 1.597 177.772 176.300 -0.208 0.000 0.962 124 D CA 1.052 54.961 54.000 -0.151 0.000 0.855 124 D CB 0.091 40.806 40.800 -0.141 0.000 0.951 124 D HN 0.468 nan 8.370 nan 0.000 0.500 125 F N 0.246 119.873 119.950 -0.538 0.000 2.536 125 F HA 0.058 4.587 4.527 0.004 0.000 0.278 125 F C 1.983 177.436 175.800 -0.577 0.000 0.945 125 F CA 0.261 57.865 58.000 -0.661 0.000 1.244 125 F CB -0.387 37.967 39.000 -1.077 0.000 1.118 125 F HN -0.282 nan 8.300 nan 0.000 0.725 126 V N 0.987 120.467 119.914 -0.725 0.000 2.392 126 V HA -0.215 3.907 4.120 0.004 0.000 0.249 126 V C 2.707 178.513 176.094 -0.481 0.000 1.059 126 V CA 2.020 63.964 62.300 -0.594 0.000 1.051 126 V CB -1.797 29.858 31.823 -0.280 0.000 0.658 126 V HN 0.568 nan 8.190 nan 0.000 0.455 127 G N -0.230 108.356 108.800 -0.356 0.000 2.442 127 G HA2 -0.202 3.760 3.960 0.004 0.000 0.219 127 G HA3 -0.202 3.760 3.960 0.004 0.000 0.219 127 G C 1.638 176.366 174.900 -0.287 0.000 1.141 127 G CA 1.253 46.203 45.100 -0.250 0.000 0.763 127 G HN 0.408 nan 8.290 nan 0.000 0.554 128 V N 1.379 121.055 119.914 -0.396 0.000 2.379 128 V HA -0.107 4.015 4.120 0.004 0.000 0.245 128 V C 2.790 178.582 176.094 -0.504 0.000 1.044 128 V CA 0.988 63.062 62.300 -0.377 0.000 1.036 128 V CB -0.303 31.307 31.823 -0.356 0.000 0.664 128 V HN 0.240 nan 8.190 nan 0.000 0.453 129 I N 0.923 120.985 120.570 -0.847 0.000 2.127 129 I HA -0.211 3.961 4.170 0.004 0.000 0.241 129 I C 2.333 178.067 176.117 -0.638 0.000 1.075 129 I CA 1.591 62.291 61.300 -1.000 0.000 1.334 129 I CB -1.715 35.573 38.000 -1.188 0.000 1.040 129 I HN 0.373 nan 8.210 nan 0.000 0.405 130 N N 0.587 119.035 118.700 -0.420 0.000 2.104 130 N HA -0.149 4.593 4.740 0.004 0.000 0.190 130 N C 1.852 177.311 175.510 -0.084 0.000 1.024 130 N CA 1.888 54.822 53.050 -0.195 0.000 0.853 130 N CB -0.714 37.689 38.487 -0.140 0.000 1.008 130 N HN 0.370 nan 8.380 nan 0.000 0.424 131 T N 1.112 115.606 114.554 -0.100 0.000 2.652 131 T HA -0.071 4.281 4.350 0.004 0.000 0.267 131 T C 2.179 176.890 174.700 0.018 0.000 1.039 131 T CA 1.253 63.342 62.100 -0.018 0.000 1.153 131 T CB -0.451 68.394 68.868 -0.038 0.000 0.863 131 T HN -0.018 nan 8.240 nan 0.000 0.428 132 V N 0.985 120.896 119.914 -0.004 0.000 2.307 132 V HA -0.195 3.927 4.120 0.004 0.000 0.245 132 V C 2.255 178.472 176.094 0.205 0.000 1.045 132 V CA 1.677 64.038 62.300 0.102 0.000 1.024 132 V CB -0.761 31.166 31.823 0.173 0.000 0.651 132 V HN 0.667 nan 8.190 nan 0.000 0.449 133 H N -0.170 118.908 119.070 0.015 0.000 2.387 133 H HA -0.097 4.462 4.556 0.004 0.000 0.299 133 H C 2.356 177.701 175.328 0.028 0.000 1.090 133 H CA 0.990 57.050 56.048 0.020 0.000 1.332 133 H CB 0.013 29.770 29.762 -0.008 0.000 1.386 133 H HN 0.476 nan 8.280 nan 0.000 0.516 134 A N 1.169 124.088 122.820 0.165 0.000 1.940 134 A HA -0.145 4.178 4.320 0.004 0.000 0.219 134 A C 2.523 180.230 177.584 0.205 0.000 1.176 134 A CA 1.507 53.636 52.037 0.153 0.000 0.631 134 A CB -0.652 18.437 19.000 0.147 0.000 0.814 134 A HN 0.469 nan 8.150 nan 0.000 0.446 135 A N -0.612 122.317 122.820 0.181 0.000 2.016 135 A HA 0.178 4.500 4.320 0.004 0.000 0.217 135 A C 2.049 179.747 177.584 0.191 0.000 1.162 135 A CA 0.882 53.050 52.037 0.218 0.000 0.662 135 A CB -0.477 18.590 19.000 0.112 0.000 0.812 135 A HN 0.443 nan 8.150 nan 0.000 0.450 136 L N -0.208 121.078 121.223 0.104 0.000 2.034 136 L HA -0.208 4.134 4.340 0.004 0.000 0.217 136 L C -0.375 176.476 176.870 -0.031 0.000 1.077 136 L CA 2.003 56.864 54.840 0.035 0.000 0.769 136 L CB -1.606 40.453 42.059 -0.000 0.000 0.890 136 L HN 0.267 nan 8.230 nan 0.000 0.435 137 P HA -0.188 nan 4.420 nan 0.000 0.219 137 P C 0.932 178.052 177.300 -0.300 0.000 1.146 137 P CA 1.520 64.445 63.100 -0.293 0.000 0.808 137 P CB -0.062 31.322 31.700 -0.527 0.000 0.779 138 Y N -1.646 118.647 120.300 -0.012 0.000 2.523 138 Y HA 0.134 4.686 4.550 0.004 0.000 0.279 138 Y C 1.248 177.138 175.900 -0.017 0.000 1.139 138 Y CA -0.390 57.701 58.100 -0.016 0.000 1.296 138 Y CB -0.293 38.156 38.460 -0.019 0.000 1.045 138 Y HN -0.152 nan 8.280 nan 0.000 0.538 139 L N 1.144 122.427 121.223 0.100 0.000 2.371 139 L HA 0.300 4.642 4.340 0.004 0.000 0.272 139 L C 0.591 177.476 176.870 0.025 0.000 1.124 139 L CA -0.400 54.474 54.840 0.057 0.000 0.816 139 L CB 0.907 42.989 42.059 0.038 0.000 1.129 139 L HN 0.091 nan 8.230 nan 0.000 0.448 140 T N -1.445 113.118 114.554 0.015 0.000 2.883 140 T HA 0.293 4.645 4.350 0.004 0.000 0.284 140 T C 0.117 174.812 174.700 -0.009 0.000 1.041 140 T CA -0.767 61.335 62.100 0.002 0.000 1.007 140 T CB 1.576 70.445 68.868 0.003 0.000 1.220 140 T HN 0.446 nan 8.240 nan 0.000 0.552 141 S N -0.492 115.200 115.700 -0.014 0.000 2.573 141 S HA 0.361 4.833 4.470 0.004 0.000 0.297 141 S C 1.695 176.273 174.600 -0.036 0.000 1.280 141 S CA 1.276 59.463 58.200 -0.022 0.000 1.061 141 S CB -1.042 62.145 63.200 -0.020 0.000 0.812 141 S HN 2.242 nan 8.310 nan 0.000 0.500 142 G N 2.455 111.225 108.800 -0.050 0.000 2.179 142 G HA2 -0.151 3.812 3.960 0.004 0.000 0.260 142 G HA3 -0.151 3.812 3.960 0.004 0.000 0.260 142 G C 0.321 175.180 174.900 -0.068 0.000 0.977 142 G CA 0.247 45.302 45.100 -0.075 0.000 0.641 142 G HN 1.451 nan 8.290 nan 0.000 0.533 143 A N -0.375 122.418 122.820 -0.046 0.000 2.406 143 A HA 0.714 5.037 4.320 0.004 0.000 0.243 143 A C 0.762 178.319 177.584 -0.045 0.000 1.082 143 A CA 1.156 53.170 52.037 -0.039 0.000 0.786 143 A CB 0.816 19.806 19.000 -0.017 0.000 1.029 143 A HN 1.700 nan 8.150 nan 0.000 0.495 144 S N 0.503 116.175 115.700 -0.046 0.000 2.647 144 S HA 0.609 5.081 4.470 0.004 0.000 0.300 144 S C -0.909 173.668 174.600 -0.038 0.000 1.129 144 S CA -0.544 57.626 58.200 -0.050 0.000 1.029 144 S CB 0.190 63.344 63.200 -0.076 0.000 1.007 144 S HN 0.506 nan 8.310 nan 0.000 0.484 145 I N 5.445 126.001 120.570 -0.024 0.000 2.378 145 I HA 0.504 4.677 4.170 0.004 0.000 0.291 145 I C -0.801 175.305 176.117 -0.019 0.000 0.992 145 I CA -0.656 60.636 61.300 -0.014 0.000 1.154 145 I CB 1.612 39.618 38.000 0.009 0.000 1.315 145 I HN 0.551 nan 8.210 nan 0.000 0.448 146 I N 5.677 126.227 120.570 -0.034 0.000 2.439 146 I HA 0.320 4.492 4.170 0.004 0.000 0.285 146 I C 0.139 176.229 176.117 -0.045 0.000 1.021 146 I CA -0.364 60.906 61.300 -0.051 0.000 1.091 146 I CB 2.021 39.962 38.000 -0.097 0.000 1.242 146 I HN 0.548 nan 8.210 nan 0.000 0.439 147 T N 0.660 115.192 114.554 -0.037 0.000 2.945 147 T HA 0.565 4.917 4.350 0.004 0.000 0.286 147 T C -0.119 174.536 174.700 -0.074 0.000 1.025 147 T CA -0.719 61.358 62.100 -0.038 0.000 1.039 147 T CB 1.755 70.622 68.868 -0.002 0.000 1.068 147 T HN 0.396 nan 8.240 nan 0.000 0.497 148 T N 1.793 116.307 114.554 -0.066 0.000 2.772 148 T HA 0.620 4.973 4.350 0.004 0.000 0.288 148 T C 0.930 175.566 174.700 -0.106 0.000 0.994 148 T CA -0.598 61.457 62.100 -0.075 0.000 0.951 148 T CB 1.138 70.004 68.868 -0.004 0.000 0.933 148 T HN 0.914 nan 8.240 nan 0.000 0.447 149 G N 1.485 110.155 108.800 -0.217 0.000 2.975 149 G HA2 0.636 4.598 3.960 0.004 0.000 0.159 149 G HA3 0.636 4.598 3.960 0.004 0.000 0.159 149 G C -0.344 174.588 174.900 0.053 0.000 1.525 149 G CA -0.478 44.508 45.100 -0.189 0.000 1.075 149 G HN 0.856 nan 8.290 nan 0.000 0.574 150 S N -2.633 113.284 115.700 0.362 0.000 2.596 150 S HA 0.170 4.642 4.470 0.004 0.000 0.305 150 S C 0.505 175.291 174.600 0.310 0.000 1.086 150 S CA -0.201 58.180 58.200 0.301 0.000 0.909 150 S CB 1.127 64.467 63.200 0.233 0.000 1.106 150 S HN 0.509 nan 8.310 nan 0.000 0.450 151 V N 4.668 124.717 119.914 0.225 0.000 2.295 151 V HA -0.120 4.003 4.120 0.004 0.000 0.246 151 V C 2.917 179.065 176.094 0.090 0.000 1.049 151 V CA 2.855 65.218 62.300 0.104 0.000 1.024 151 V CB -1.124 30.766 31.823 0.111 0.000 0.648 151 V HN 1.043 nan 8.190 nan 0.000 0.447 152 A N 0.036 122.939 122.820 0.139 0.000 1.940 152 A HA -0.151 4.171 4.320 0.004 0.000 0.219 152 A C 2.374 180.044 177.584 0.143 0.000 1.176 152 A CA 2.099 54.213 52.037 0.129 0.000 0.631 152 A CB -1.250 17.834 19.000 0.140 0.000 0.814 152 A HN 0.569 nan 8.150 nan 0.000 0.446 153 G N -0.059 108.855 108.800 0.191 0.000 2.459 153 G HA2 -0.207 3.755 3.960 0.004 0.000 0.217 153 G HA3 -0.207 3.755 3.960 0.004 0.000 0.217 153 G C 1.556 176.495 174.900 0.065 0.000 1.183 153 G CA 1.048 46.229 45.100 0.136 0.000 0.776 153 G HN 0.427 nan 8.290 nan 0.000 0.552 154 L N 0.159 121.389 121.223 0.010 0.000 1.978 154 L HA -0.185 4.157 4.340 0.004 0.000 0.218 154 L C 2.953 179.818 176.870 -0.009 0.000 1.075 154 L CA 1.371 56.180 54.840 -0.052 0.000 0.767 154 L CB -0.606 41.343 42.059 -0.184 0.000 0.890 154 L HN 0.224 nan 8.230 nan 0.000 0.434 155 I N -0.043 120.530 120.570 0.006 0.000 2.145 155 I HA -0.383 3.789 4.170 0.004 0.000 0.244 155 I C 2.838 178.973 176.117 0.030 0.000 1.075 155 I CA 1.401 62.712 61.300 0.017 0.000 1.332 155 I CB -0.602 37.413 38.000 0.025 0.000 1.033 155 I HN 0.297 nan 8.210 nan 0.000 0.410 156 A N 0.729 123.578 122.820 0.049 0.000 1.954 156 A HA -0.202 4.120 4.320 0.004 0.000 0.222 156 A C 1.714 179.332 177.584 0.056 0.000 1.199 156 A CA 1.908 53.982 52.037 0.061 0.000 0.657 156 A CB -1.041 18.015 19.000 0.094 0.000 0.823 156 A HN 0.475 nan 8.150 nan 0.000 0.463 167 Q N 1.980 121.805 119.800 0.042 0.000 2.308 167 Q HA 0.222 4.564 4.340 0.004 0.000 0.209 167 Q C 1.141 177.178 176.000 0.062 0.000 0.985 167 Q CA 1.626 57.457 55.803 0.046 0.000 0.881 167 Q CB -0.771 27.994 28.738 0.044 0.000 0.917 167 Q HN 0.496 nan 8.270 nan 0.000 0.443 168 G N 1.003 109.841 108.800 0.064 0.000 2.877 168 G HA2 -0.245 3.717 3.960 0.004 0.000 0.279 168 G HA3 -0.245 3.717 3.960 0.004 0.000 0.279 168 G C -2.060 172.897 174.900 0.094 0.000 1.431 168 G CA -0.309 44.828 45.100 0.063 0.000 0.883 168 G HN 0.219 nan 8.290 nan 0.000 0.547 169 P HA -0.060 nan 4.420 nan 0.000 0.216 169 P C 2.110 179.564 177.300 0.256 0.000 1.150 169 P CA 2.434 65.650 63.100 0.194 0.000 0.837 169 P CB -0.280 31.506 31.700 0.144 0.000 0.786 170 G N -0.316 108.575 108.800 0.151 0.000 2.440 170 G HA2 -0.237 3.725 3.960 0.004 0.000 0.218 170 G HA3 -0.237 3.725 3.960 0.004 0.000 0.218 170 G C 1.800 176.782 174.900 0.136 0.000 1.154 170 G CA 1.028 46.201 45.100 0.123 0.000 0.767 170 G HN 0.368 nan 8.290 nan 0.000 0.552 171 G N 1.093 109.967 108.800 0.124 0.000 2.421 171 G HA2 0.051 4.013 3.960 0.004 0.000 0.216 171 G HA3 0.051 4.013 3.960 0.004 0.000 0.216 171 G C 2.095 177.109 174.900 0.190 0.000 1.171 171 G CA 1.571 46.749 45.100 0.131 0.000 0.775 171 G HN 0.653 nan 8.290 nan 0.000 0.543 172 A N 0.980 123.918 122.820 0.197 0.000 1.892 172 A HA 0.060 4.383 4.320 0.004 0.000 0.218 172 A C 2.732 180.425 177.584 0.183 0.000 1.188 172 A CA 2.370 54.555 52.037 0.246 0.000 0.631 172 A CB -1.246 17.950 19.000 0.327 0.000 0.822 172 A HN 0.592 nan 8.150 nan 0.000 0.447 173 G N -1.926 106.852 108.800 -0.038 0.000 2.421 173 G HA2 -0.282 3.681 3.960 0.004 0.000 0.216 173 G HA3 -0.282 3.681 3.960 0.004 0.000 0.216 173 G C 1.543 176.391 174.900 -0.087 0.000 1.171 173 G CA 1.298 46.031 45.100 -0.613 0.000 0.775 173 G HN 0.582 nan 8.290 nan 0.000 0.543 174 Y N 1.992 122.265 120.300 -0.044 0.000 2.053 174 Y HA -0.212 4.341 4.550 0.004 0.000 0.277 174 Y C 3.206 179.138 175.900 0.053 0.000 1.159 174 Y CA 2.226 60.338 58.100 0.019 0.000 1.125 174 Y CB -0.410 38.075 38.460 0.042 0.000 0.969 174 Y HN 0.230 nan 8.280 nan 0.000 0.492 175 S N -0.755 115.078 115.700 0.222 0.000 2.359 175 S HA -0.252 4.220 4.470 0.004 0.000 0.224 175 S C 1.745 176.404 174.600 0.098 0.000 1.035 175 S CA 1.503 59.795 58.200 0.153 0.000 1.018 175 S CB -0.868 62.452 63.200 0.200 0.000 0.876 175 S HN 0.673 nan 8.310 nan 0.000 0.448 176 Y N 2.349 122.655 120.300 0.009 0.000 2.200 176 Y HA -0.059 4.494 4.550 0.005 0.000 0.290 176 Y C 2.381 178.294 175.900 0.022 0.000 1.137 176 Y CA 0.810 58.918 58.100 0.012 0.000 1.163 176 Y CB -0.908 37.563 38.460 0.018 0.000 0.988 176 Y HN 0.198 nan 8.280 nan 0.000 0.518 177 A N 0.781 123.598 122.820 -0.005 0.000 1.883 177 A HA -0.211 4.112 4.320 0.004 0.000 0.217 177 A C 2.244 179.695 177.584 -0.222 0.000 1.186 177 A CA 2.056 54.009 52.037 -0.140 0.000 0.624 177 A CB -0.525 18.404 19.000 -0.119 0.000 0.822 177 A HN 0.355 nan 8.150 nan 0.000 0.444 178 K N -0.218 120.043 120.400 -0.232 0.000 2.057 178 K HA -0.152 4.171 4.320 0.004 0.000 0.207 178 K C 2.130 178.703 176.600 -0.046 0.000 1.049 178 K CA 1.694 57.887 56.287 -0.158 0.000 0.931 178 K CB -0.559 31.808 32.500 -0.221 0.000 0.714 178 K HN 0.721 nan 8.250 nan 0.000 0.440 179 Q N 0.517 120.268 119.800 -0.083 0.000 2.096 179 Q HA -0.063 4.280 4.340 0.004 0.000 0.204 179 Q C 2.203 178.123 176.000 -0.134 0.000 0.982 179 Q CA 1.156 56.918 55.803 -0.068 0.000 0.850 179 Q CB -0.140 28.566 28.738 -0.053 0.000 0.901 179 Q HN 0.236 nan 8.270 nan 0.000 0.422 180 L N -0.261 120.755 121.223 -0.345 0.000 2.156 180 L HA -0.116 4.226 4.340 0.004 0.000 0.208 180 L C 2.260 179.102 176.870 -0.047 0.000 1.095 180 L CA 0.515 55.089 54.840 -0.443 0.000 0.770 180 L CB -0.417 40.919 42.059 -1.205 0.000 0.914 180 L HN 0.131 nan 8.230 nan 0.000 0.439 181 V N 0.127 120.084 119.914 0.072 0.000 2.343 181 V HA -0.328 3.795 4.120 0.004 0.000 0.247 181 V C 2.405 178.617 176.094 0.196 0.000 1.051 181 V CA 2.133 64.565 62.300 0.221 0.000 1.036 181 V CB -0.491 31.382 31.823 0.083 0.000 0.654 181 V HN 0.548 nan 8.190 nan 0.000 0.451 182 D N 0.559 121.047 120.400 0.147 0.000 2.092 182 D HA -0.180 4.463 4.640 0.004 0.000 0.193 182 D C 2.327 178.711 176.300 0.139 0.000 0.994 182 D CA 2.175 56.282 54.000 0.180 0.000 0.828 182 D CB 0.052 41.013 40.800 0.268 0.000 0.963 182 D HN 0.571 nan 8.370 nan 0.000 0.450 183 S N -0.887 114.879 115.700 0.109 0.000 2.406 183 S HA -0.176 4.297 4.470 0.004 0.000 0.228 183 S C 2.228 176.902 174.600 0.123 0.000 1.020 183 S CA 0.621 58.874 58.200 0.088 0.000 0.965 183 S CB -0.969 62.261 63.200 0.051 0.000 0.798 183 S HN 0.455 nan 8.310 nan 0.000 0.488 184 Y N 3.058 123.414 120.300 0.094 0.000 2.145 184 Y HA -0.129 4.423 4.550 0.004 0.000 0.286 184 Y C 2.500 178.459 175.900 0.098 0.000 1.145 184 Y CA 2.089 60.276 58.100 0.145 0.000 1.148 184 Y CB -1.069 37.566 38.460 0.293 0.000 0.981 184 Y HN 0.273 nan 8.280 nan 0.000 0.507 185 T N 1.013 115.605 114.554 0.063 0.000 2.720 185 T HA -0.182 4.170 4.350 0.004 0.000 0.268 185 T C 1.726 176.373 174.700 -0.089 0.000 1.037 185 T CA 1.692 63.765 62.100 -0.044 0.000 1.144 185 T CB -0.450 68.454 68.868 0.060 0.000 0.864 185 T HN 0.162 nan 8.240 nan 0.000 0.444 186 L N 1.024 122.229 121.223 -0.029 0.000 2.093 186 L HA -0.005 4.338 4.340 0.004 0.000 0.208 186 L C 2.724 179.557 176.870 -0.061 0.000 1.085 186 L CA 1.469 56.295 54.840 -0.023 0.000 0.755 186 L CB -0.827 41.242 42.059 0.016 0.000 0.904 186 L HN 0.172 nan 8.230 nan 0.000 0.435 187 Q N -0.902 118.843 119.800 -0.092 0.000 2.084 187 Q HA -0.204 4.139 4.340 0.004 0.000 0.202 187 Q C 2.342 178.246 176.000 -0.160 0.000 0.978 187 Q CA 1.377 57.119 55.803 -0.101 0.000 0.844 187 Q CB -0.492 28.199 28.738 -0.078 0.000 0.898 187 Q HN 0.367 nan 8.270 nan 0.000 0.426 188 L N 0.600 121.640 121.223 -0.306 0.000 2.093 188 L HA -0.047 4.296 4.340 0.004 0.000 0.208 188 L C 2.167 178.959 176.870 -0.131 0.000 1.085 188 L CA 1.781 56.456 54.840 -0.275 0.000 0.755 188 L CB -0.705 41.081 42.059 -0.455 0.000 0.904 188 L HN 0.106 nan 8.230 nan 0.000 0.435 189 A N -0.285 122.475 122.820 -0.100 0.000 1.883 189 A HA -0.178 4.145 4.320 0.004 0.000 0.217 189 A C 2.487 180.054 177.584 -0.029 0.000 1.186 189 A CA 1.949 53.960 52.037 -0.043 0.000 0.624 189 A CB -1.255 17.734 19.000 -0.018 0.000 0.822 189 A HN 0.560 nan 8.150 nan 0.000 0.444 190 A N -1.156 121.644 122.820 -0.032 0.000 1.917 190 A HA -0.232 4.090 4.320 0.004 0.000 0.219 190 A C 2.085 179.656 177.584 -0.021 0.000 1.182 190 A CA 1.854 53.879 52.037 -0.020 0.000 0.633 190 A CB -0.468 18.520 19.000 -0.019 0.000 0.819 190 A HN 0.526 nan 8.150 nan 0.000 0.448 191 Q N -0.819 118.960 119.800 -0.034 0.000 2.311 191 Q HA 0.124 4.467 4.340 0.004 0.000 0.203 191 Q C 1.852 177.837 176.000 -0.024 0.000 0.954 191 Q CA 0.774 56.560 55.803 -0.028 0.000 0.885 191 Q CB -0.128 28.589 28.738 -0.036 0.000 0.963 191 Q HN 0.722 nan 8.270 nan 0.000 0.471 192 L N -0.387 120.821 121.223 -0.025 0.000 2.554 192 L HA 0.165 4.508 4.340 0.004 0.000 0.225 192 L C 2.166 179.033 176.870 -0.005 0.000 1.104 192 L CA 0.300 55.130 54.840 -0.016 0.000 0.866 192 L CB -0.287 41.761 42.059 -0.018 0.000 1.047 192 L HN 0.015 nan 8.230 nan 0.000 0.468 193 A N 1.301 124.121 122.820 0.000 0.000 1.917 193 A HA -0.139 4.183 4.320 0.004 0.000 0.219 193 A C -0.071 177.524 177.584 0.019 0.000 1.182 193 A CA 1.633 53.679 52.037 0.015 0.000 0.633 193 A CB -1.664 17.347 19.000 0.018 0.000 0.819 193 A HN 0.255 nan 8.150 nan 0.000 0.448 194 P HA -0.157 nan 4.420 nan 0.000 0.218 194 P C 0.728 178.035 177.300 0.010 0.000 1.148 194 P CA 1.238 64.344 63.100 0.010 0.000 0.822 194 P CB -0.087 31.615 31.700 0.002 0.000 0.784 195 Q N -1.234 118.570 119.800 0.005 0.000 2.212 195 Q HA 0.225 4.568 4.340 0.004 0.000 0.213 195 Q C 0.155 176.157 176.000 0.003 0.000 0.874 195 Q CA -0.093 55.712 55.803 0.002 0.000 0.965 195 Q CB -0.176 28.559 28.738 -0.005 0.000 1.074 195 Q HN 0.003 nan 8.270 nan 0.000 0.473 196 S N 0.505 116.214 115.700 0.016 0.000 3.477 196 S HA -0.192 4.281 4.470 0.004 0.000 0.357 196 S C 0.150 174.743 174.600 -0.011 0.000 1.083 196 S CA 0.577 58.786 58.200 0.015 0.000 1.042 196 S CB -1.496 61.709 63.200 0.008 0.000 0.911 196 S HN 0.462 nan 8.310 nan 0.000 0.490 197 I N 2.143 122.709 120.570 -0.007 0.000 2.331 197 I HA 0.352 4.524 4.170 0.004 0.000 0.292 197 I C 0.768 176.880 176.117 -0.009 0.000 0.998 197 I CA -0.566 60.725 61.300 -0.014 0.000 1.267 197 I CB 0.919 38.913 38.000 -0.011 0.000 1.386 197 I HN 0.245 nan 8.210 nan 0.000 0.476 198 R N 5.554 126.045 120.500 -0.016 0.000 2.720 198 R HA 0.935 5.277 4.340 0.004 0.000 0.272 198 R C -1.219 175.077 176.300 -0.005 0.000 0.991 198 R CA -0.879 55.218 56.100 -0.004 0.000 1.010 198 R CB 1.864 32.162 30.300 -0.002 0.000 1.141 198 R HN 0.585 nan 8.270 nan 0.000 0.494 199 A N 2.266 125.088 122.820 0.003 0.000 2.408 199 A HA 0.496 4.818 4.320 0.004 0.000 0.295 199 A C -1.421 176.177 177.584 0.023 0.000 1.040 199 A CA -0.972 51.066 52.037 0.002 0.000 0.707 199 A CB 1.429 20.417 19.000 -0.020 0.000 1.235 199 A HN 0.845 nan 8.150 nan 0.000 0.418 200 N N 0.353 119.072 118.700 0.033 0.000 2.284 200 N HA 0.518 5.261 4.740 0.004 0.000 0.289 200 N C -1.674 173.858 175.510 0.037 0.000 1.179 200 N CA -0.466 52.624 53.050 0.067 0.000 0.774 200 N CB 2.535 41.097 38.487 0.125 0.000 1.548 200 N HN 0.520 nan 8.380 nan 0.000 0.473 201 V N 2.149 122.088 119.914 0.042 0.000 2.459 201 V HA 0.548 4.671 4.120 0.004 0.000 0.295 201 V C -0.572 175.472 176.094 -0.082 0.000 1.029 201 V CA -0.600 61.665 62.300 -0.059 0.000 0.874 201 V CB 0.959 32.718 31.823 -0.106 0.000 0.985 201 V HN 0.515 nan 8.190 nan 0.000 0.438 202 I N 7.032 127.511 120.570 -0.152 0.000 2.331 202 I HA 0.440 4.612 4.170 0.004 0.000 0.292 202 I C -0.383 175.614 176.117 -0.199 0.000 0.998 202 I CA -0.485 60.752 61.300 -0.104 0.000 1.267 202 I CB 0.912 38.819 38.000 -0.155 0.000 1.386 202 I HN 0.574 nan 8.210 nan 0.000 0.476 203 H N 6.697 125.834 119.070 0.112 0.000 2.690 203 H HA 0.338 4.897 4.556 0.004 0.000 0.280 203 H C -2.445 172.943 175.328 0.099 0.000 1.138 203 H CA -1.970 54.136 56.048 0.096 0.000 1.241 203 H CB 0.889 30.707 29.762 0.095 0.000 1.394 203 H HN 0.240 nan 8.280 nan 0.000 0.489 204 P HA 0.059 nan 4.420 nan 0.000 0.281 204 P C 0.750 178.139 177.300 0.148 0.000 1.249 204 P CA -0.286 62.895 63.100 0.137 0.000 0.810 204 P CB 1.204 32.964 31.700 0.100 0.000 1.008 205 T N 1.200 115.829 114.554 0.125 0.000 2.833 205 T HA 0.134 4.486 4.350 0.004 0.000 0.312 205 T C 0.283 175.039 174.700 0.094 0.000 1.085 205 T CA -0.462 61.708 62.100 0.117 0.000 0.955 205 T CB -0.438 68.493 68.868 0.106 0.000 1.353 205 T HN 0.280 nan 8.240 nan 0.000 0.544 206 N N 0.730 119.477 118.700 0.079 0.000 2.036 206 N HA 0.017 4.760 4.740 0.004 0.000 0.288 206 N C -0.958 174.561 175.510 0.015 0.000 1.293 206 N CA 0.366 53.414 53.050 -0.003 0.000 0.808 206 N CB -0.202 38.241 38.487 -0.073 0.000 1.040 206 N HN 0.350 nan 8.380 nan 0.000 0.489 207 V N 1.961 121.842 119.914 -0.056 0.000 2.540 207 V HA 0.206 4.328 4.120 0.004 0.000 0.302 207 V C 0.550 176.499 176.094 -0.241 0.000 1.035 207 V CA -1.083 61.171 62.300 -0.076 0.000 0.873 207 V CB 1.856 33.653 31.823 -0.043 0.000 0.992 207 V HN 0.562 nan 8.190 nan 0.000 0.428 208 N N 3.960 122.429 118.700 -0.384 0.000 2.814 208 N HA 0.095 4.837 4.740 0.004 0.000 0.304 208 N C 0.100 175.405 175.510 -0.341 0.000 1.211 208 N CA 0.295 52.955 53.050 -0.651 0.000 1.158 208 N CB -0.149 37.789 38.487 -0.914 0.000 1.458 208 N HN 1.003 nan 8.380 nan 0.000 0.519 209 T N -2.559 111.836 114.554 -0.265 0.000 2.831 209 T HA 0.321 4.673 4.350 0.004 0.000 0.287 209 T C 0.647 175.239 174.700 -0.180 0.000 1.070 209 T CA -0.769 61.223 62.100 -0.181 0.000 1.010 209 T CB 0.938 69.723 68.868 -0.139 0.000 1.264 209 T HN -0.056 nan 8.240 nan 0.000 0.532 210 D N -0.110 120.206 120.400 -0.141 0.000 2.263 210 D HA -0.080 4.563 4.640 0.004 0.000 0.208 210 D C 1.730 177.815 176.300 -0.358 0.000 0.971 210 D CA 0.883 54.784 54.000 -0.164 0.000 0.867 210 D CB -0.138 40.624 40.800 -0.063 0.000 0.929 210 D HN 0.576 nan 8.370 nan 0.000 0.492 211 M N 0.042 119.444 119.600 -0.331 0.000 2.086 211 M HA -0.168 4.314 4.480 0.004 0.000 0.261 211 M C 1.992 178.000 176.300 -0.487 0.000 1.067 211 M CA 1.202 56.192 55.300 -0.517 0.000 1.116 211 M CB 0.072 32.558 32.600 -0.191 0.000 1.348 211 M HN 0.012 nan 8.290 nan 0.000 0.407 212 L N 0.952 121.981 121.223 -0.323 0.000 2.109 212 L HA -0.017 4.326 4.340 0.004 0.000 0.207 212 L C 0.539 177.287 176.870 -0.204 0.000 1.086 212 L CA 1.404 56.066 54.840 -0.297 0.000 0.760 212 L CB -0.367 41.467 42.059 -0.374 0.000 0.910 212 L HN 0.286 nan 8.230 nan 0.000 0.437 213 N N 0.996 119.592 118.700 -0.174 0.000 3.188 213 N HA 0.159 4.901 4.740 0.004 0.000 0.279 213 N C -0.690 174.662 175.510 -0.263 0.000 1.213 213 N CA 0.415 53.478 53.050 0.023 0.000 1.138 213 N CB 0.050 38.581 38.487 0.073 0.000 1.417 213 N HN 0.381 nan 8.380 nan 0.000 0.526 214 S N -1.837 113.406 115.700 -0.762 0.000 2.556 214 S HA 0.618 5.090 4.470 0.004 0.000 0.271 214 S C 0.846 174.870 174.600 -0.959 0.000 1.135 214 S CA -0.712 57.070 58.200 -0.697 0.000 0.858 214 S CB 1.815 64.579 63.200 -0.726 0.000 1.114 214 S HN 0.152 nan 8.310 nan 0.000 0.468 215 A N 1.562 124.127 122.820 -0.425 0.000 1.908 215 A HA 0.153 4.475 4.320 0.004 0.000 0.218 215 A C -0.706 176.816 177.584 -0.104 0.000 1.181 215 A CA 1.754 53.678 52.037 -0.188 0.000 0.627 215 A CB -2.090 16.928 19.000 0.030 0.000 0.818 215 A HN 0.699 nan 8.150 nan 0.000 0.445 216 P HA -0.129 nan 4.420 nan 0.000 0.217 216 P C 1.658 178.971 177.300 0.022 0.000 1.150 216 P CA 1.330 64.455 63.100 0.041 0.000 0.832 216 P CB -0.109 31.657 31.700 0.109 0.000 0.787 217 M N -1.865 117.681 119.600 -0.090 0.000 2.175 217 M HA -0.141 4.342 4.480 0.004 0.000 0.264 217 M C 1.475 177.957 176.300 0.304 0.000 1.063 217 M CA 1.811 57.146 55.300 0.059 0.000 1.119 217 M CB -1.030 31.542 32.600 -0.048 0.000 1.377 217 M HN -0.139 nan 8.290 nan 0.000 0.415 218 Y N -0.371 120.059 120.300 0.217 0.000 2.242 218 Y HA -0.077 4.475 4.550 0.003 0.000 0.291 218 Y C 2.452 178.453 175.900 0.169 0.000 1.137 218 Y CA 1.159 59.364 58.100 0.175 0.000 1.181 218 Y CB -1.074 37.424 38.460 0.064 0.000 0.989 218 Y HN 0.244 nan 8.280 nan 0.000 0.527 219 R N -0.242 120.417 120.500 0.265 0.000 2.092 219 R HA -0.187 4.155 4.340 0.004 0.000 0.231 219 R C 2.213 178.612 176.300 0.165 0.000 1.119 219 R CA 1.296 57.504 56.100 0.180 0.000 0.970 219 R CB -0.228 30.148 30.300 0.128 0.000 0.864 219 R HN 0.249 nan 8.270 nan 0.000 0.440 220 Q N 0.181 120.088 119.800 0.179 0.000 2.084 220 Q HA -0.116 4.226 4.340 0.004 0.000 0.202 220 Q C 1.364 177.407 176.000 0.072 0.000 0.978 220 Q CA 1.764 57.627 55.803 0.101 0.000 0.844 220 Q CB -0.190 28.590 28.738 0.071 0.000 0.898 220 Q HN 0.268 nan 8.270 nan 0.000 0.426 221 F N -0.297 119.751 119.950 0.164 0.000 2.615 221 F HA 0.140 4.670 4.527 0.004 0.000 0.297 221 F C 0.678 176.540 175.800 0.103 0.000 1.124 221 F CA 0.481 58.586 58.000 0.175 0.000 1.451 221 F CB 0.553 39.739 39.000 0.309 0.000 1.103 221 F HN -0.137 nan 8.300 nan 0.000 0.569 222 R N 0.554 121.196 120.500 0.237 0.000 2.681 222 R HA 0.210 4.553 4.340 0.004 0.000 0.277 222 R C -2.192 174.163 176.300 0.092 0.000 1.563 222 R CA -1.336 54.844 56.100 0.134 0.000 1.673 222 R CB -0.220 30.137 30.300 0.095 0.000 1.258 222 R HN 0.032 nan 8.270 nan 0.000 0.650 223 P HA -0.103 nan 4.420 nan 0.000 0.237 223 P C 0.459 177.784 177.300 0.040 0.000 1.178 223 P CA 0.824 63.956 63.100 0.052 0.000 0.766 223 P CB 0.325 32.047 31.700 0.036 0.000 0.876 224 D N -0.449 119.975 120.400 0.039 0.000 2.347 224 D HA -0.047 4.596 4.640 0.004 0.000 0.215 224 D C 0.576 176.891 176.300 0.025 0.000 0.976 224 D CA 0.384 54.401 54.000 0.029 0.000 0.884 224 D CB -0.141 40.674 40.800 0.026 0.000 0.915 224 D HN 0.244 nan 8.370 nan 0.000 0.526 225 L N 0.627 121.869 121.223 0.032 0.000 2.346 225 L HA 0.273 4.615 4.340 0.004 0.000 0.276 225 L C 1.306 178.194 176.870 0.030 0.000 1.006 225 L CA -0.750 54.105 54.840 0.026 0.000 0.817 225 L CB 2.659 44.731 42.059 0.022 0.000 1.272 225 L HN -0.263 nan 8.230 nan 0.000 0.421 226 E N 2.037 122.249 120.200 0.021 0.000 2.152 226 E HA -0.024 4.328 4.350 0.004 0.000 0.192 226 E C 0.419 177.032 176.600 0.022 0.000 0.983 226 E CA 0.925 57.336 56.400 0.018 0.000 0.818 226 E CB 0.325 30.031 29.700 0.010 0.000 0.758 226 E HN 0.637 nan 8.360 nan 0.000 0.467 227 A N 2.083 124.917 122.820 0.023 0.000 3.410 227 A HA 0.257 4.579 4.320 0.004 0.000 0.276 227 A C -2.542 175.060 177.584 0.030 0.000 0.995 227 A CA -1.049 51.005 52.037 0.029 0.000 0.934 227 A CB 0.184 19.194 19.000 0.017 0.000 1.191 227 A HN -0.029 nan 8.150 nan 0.000 0.511 228 P HA 0.271 nan 4.420 nan 0.000 0.271 228 P C 0.402 177.703 177.300 0.001 0.000 1.216 228 P CA 0.348 63.460 63.100 0.019 0.000 0.776 228 P CB 1.284 33.014 31.700 0.049 0.000 0.881 229 S N 2.109 117.759 115.700 -0.083 0.000 2.686 229 S HA 0.269 4.741 4.470 0.004 0.000 0.270 229 S C 1.402 175.740 174.600 -0.437 0.000 1.194 229 S CA -0.712 57.394 58.200 -0.157 0.000 0.990 229 S CB 1.174 64.294 63.200 -0.134 0.000 1.029 229 S HN 0.503 nan 8.310 nan 0.000 0.560 230 R N 0.098 120.222 120.500 -0.628 0.000 2.091 230 R HA -0.137 4.205 4.340 0.004 0.000 0.238 230 R C 2.394 178.317 176.300 -0.628 0.000 1.136 230 R CA 1.565 57.049 56.100 -1.027 0.000 0.959 230 R CB -1.177 28.742 30.300 -0.636 0.000 0.856 230 R HN 0.833 nan 8.270 nan 0.000 0.437 231 A N 1.330 123.931 122.820 -0.366 0.000 1.908 231 A HA -0.213 4.109 4.320 0.004 0.000 0.218 231 A C 1.661 179.085 177.584 -0.267 0.000 1.181 231 A CA 1.983 53.862 52.037 -0.262 0.000 0.627 231 A CB -0.566 18.336 19.000 -0.164 0.000 0.818 231 A HN 0.408 nan 8.150 nan 0.000 0.445 232 D N 0.138 120.391 120.400 -0.245 0.000 2.104 232 D HA -0.097 4.545 4.640 0.004 0.000 0.194 232 D C 2.245 178.396 176.300 -0.250 0.000 0.994 232 D CA 1.648 55.534 54.000 -0.190 0.000 0.830 232 D CB -0.532 40.193 40.800 -0.125 0.000 0.959 232 D HN 0.448 nan 8.370 nan 0.000 0.452 233 A N 0.956 123.543 122.820 -0.390 0.000 1.902 233 A HA -0.130 4.193 4.320 0.004 0.000 0.217 233 A C 2.200 179.179 177.584 -1.008 0.000 1.181 233 A CA 0.986 52.689 52.037 -0.557 0.000 0.623 233 A CB -0.779 17.892 19.000 -0.549 0.000 0.818 233 A HN 0.243 nan 8.150 nan 0.000 0.443 234 L N -0.207 120.452 121.223 -0.940 0.000 2.187 234 L HA -0.118 4.225 4.340 0.004 0.000 0.213 234 L C 2.119 178.757 176.870 -0.387 0.000 1.100 234 L CA 1.501 55.887 54.840 -0.757 0.000 0.765 234 L CB -0.392 41.443 42.059 -0.374 0.000 0.904 234 L HN 0.404 nan 8.230 nan 0.000 0.437 235 L N -0.783 120.268 121.223 -0.287 0.000 2.131 235 L HA -0.159 4.183 4.340 0.004 0.000 0.210 235 L C 2.456 179.283 176.870 -0.072 0.000 1.092 235 L CA 1.129 55.884 54.840 -0.142 0.000 0.759 235 L CB -0.673 41.322 42.059 -0.106 0.000 0.903 235 L HN 0.417 nan 8.230 nan 0.000 0.435 236 A N -1.330 121.444 122.820 -0.076 0.000 2.095 236 A HA -0.021 4.302 4.320 0.004 0.000 0.212 236 A C 1.862 179.616 177.584 0.282 0.000 1.162 236 A CA 0.088 52.205 52.037 0.134 0.000 0.753 236 A CB -0.315 18.845 19.000 0.266 0.000 0.840 236 A HN 0.210 nan 8.150 nan 0.000 0.468 237 F N 0.809 120.701 119.950 -0.096 0.000 2.120 237 F HA -0.066 4.463 4.527 0.003 0.000 0.300 237 F C -0.482 175.303 175.800 -0.026 0.000 1.095 237 F CA 1.251 59.102 58.000 -0.248 0.000 1.249 237 F CB -1.975 36.850 39.000 -0.292 0.000 0.995 237 F HN 0.209 nan 8.300 nan 0.000 0.480 238 P HA -0.089 nan 4.420 nan 0.000 0.218 238 P C 1.575 178.945 177.300 0.116 0.000 1.149 238 P CA 1.922 65.073 63.100 0.085 0.000 0.817 238 P CB -0.210 31.507 31.700 0.029 0.000 0.785 239 A N -0.818 122.097 122.820 0.159 0.000 2.032 239 A HA -0.232 4.090 4.320 0.004 0.000 0.221 239 A C 2.152 179.829 177.584 0.155 0.000 1.165 239 A CA 1.902 54.027 52.037 0.146 0.000 0.645 239 A CB -1.365 17.734 19.000 0.166 0.000 0.807 239 A HN 0.135 nan 8.150 nan 0.000 0.453 240 M N -1.082 118.650 119.600 0.219 0.000 2.254 240 M HA 0.031 4.513 4.480 0.004 0.000 0.265 240 M C 0.398 176.771 176.300 0.122 0.000 1.066 240 M CA 1.053 56.470 55.300 0.194 0.000 1.123 240 M CB -0.157 32.621 32.600 0.296 0.000 1.388 240 M HN 0.354 nan 8.290 nan 0.000 0.425 241 Q N -1.449 118.411 119.800 0.100 0.000 2.214 241 Q HA 0.595 4.937 4.340 0.004 0.000 0.251 241 Q C 0.685 176.716 176.000 0.051 0.000 0.936 241 Q CA 0.392 56.236 55.803 0.067 0.000 0.894 241 Q CB 1.224 29.991 28.738 0.050 0.000 1.252 241 Q HN 0.270 nan 8.270 nan 0.000 0.448 242 A N 1.596 124.441 122.820 0.041 0.000 1.943 242 A HA 0.132 4.455 4.320 0.004 0.000 0.213 242 A C 0.474 178.071 177.584 0.023 0.000 1.181 242 A CA 0.625 52.681 52.037 0.031 0.000 0.653 242 A CB -0.005 19.011 19.000 0.027 0.000 0.833 242 A HN 0.709 nan 8.150 nan 0.000 0.451 243 M N 1.237 120.850 119.600 0.021 0.000 2.245 243 M HA 0.177 4.660 4.480 0.004 0.000 0.330 243 M C -2.157 174.146 176.300 0.005 0.000 1.098 243 M CA -1.394 53.914 55.300 0.013 0.000 1.172 243 M CB 0.189 32.798 32.600 0.014 0.000 1.467 243 M HN 0.041 nan 8.290 nan 0.000 0.454 244 P HA 0.113 nan 4.420 nan 0.000 0.256 244 P C -0.839 176.439 177.300 -0.037 0.000 1.689 244 P CA 0.132 63.223 63.100 -0.015 0.000 1.124 244 P CB 0.049 31.741 31.700 -0.013 0.000 1.766 245 T N 3.164 117.687 114.554 -0.052 0.000 2.889 245 T HA 0.440 4.792 4.350 0.004 0.000 0.315 245 T C -2.310 172.294 174.700 -0.161 0.000 1.291 245 T CA -1.805 60.225 62.100 -0.116 0.000 1.028 245 T CB 1.964 70.781 68.868 -0.086 0.000 1.235 245 T HN -0.044 nan 8.240 nan 0.000 0.491 246 P HA 0.177 nan 4.420 nan 0.000 0.235 246 P C -0.671 176.458 177.300 -0.285 0.000 1.177 246 P CA 0.643 63.543 63.100 -0.333 0.000 0.785 246 P CB -0.081 31.323 31.700 -0.493 0.000 0.885 247 Y N -3.413 116.879 120.300 -0.013 0.000 2.732 247 Y HA 0.427 4.979 4.550 0.004 0.000 0.342 247 Y C -0.574 175.315 175.900 -0.019 0.000 1.203 247 Y CA -2.332 55.733 58.100 -0.059 0.000 1.092 247 Y CB 0.098 38.481 38.460 -0.128 0.000 1.345 247 Y HN -0.187 nan 8.280 nan 0.000 0.458 248 V N -1.127 118.923 119.914 0.225 0.000 3.262 248 V HA 0.776 4.898 4.120 0.004 0.000 0.313 248 V C -0.270 175.919 176.094 0.158 0.000 1.070 248 V CA -0.657 61.742 62.300 0.166 0.000 1.049 248 V CB 1.695 33.578 31.823 0.101 0.000 1.157 248 V HN 0.779 nan 8.190 nan 0.000 0.454 249 E N 0.655 120.918 120.200 0.104 0.000 2.227 249 E HA 0.598 4.951 4.350 0.004 0.000 0.268 249 E C 1.066 177.676 176.600 0.017 0.000 0.990 249 E CA -0.142 56.284 56.400 0.044 0.000 0.856 249 E CB 1.788 31.520 29.700 0.053 0.000 1.159 249 E HN 0.883 nan 8.360 nan 0.000 0.401 250 A N 1.565 124.372 122.820 -0.021 0.000 1.948 250 A HA -0.244 4.079 4.320 0.004 0.000 0.220 250 A C 2.064 179.666 177.584 0.030 0.000 1.177 250 A CA 2.562 54.588 52.037 -0.018 0.000 0.636 250 A CB -0.772 18.184 19.000 -0.073 0.000 0.815 250 A HN 0.613 nan 8.150 nan 0.000 0.449 251 S N 0.277 115.993 115.700 0.027 0.000 2.400 251 S HA -0.228 4.245 4.470 0.004 0.000 0.232 251 S C 1.445 176.072 174.600 0.045 0.000 1.025 251 S CA 1.462 59.686 58.200 0.040 0.000 0.993 251 S CB -0.636 62.582 63.200 0.030 0.000 0.808 251 S HN 0.615 nan 8.310 nan 0.000 0.478 252 D N 1.785 122.212 120.400 0.045 0.000 2.117 252 D HA -0.061 4.582 4.640 0.004 0.000 0.197 252 D C 2.010 178.326 176.300 0.027 0.000 0.987 252 D CA 1.250 55.275 54.000 0.042 0.000 0.829 252 D CB -0.195 40.638 40.800 0.054 0.000 0.961 252 D HN 0.380 nan 8.370 nan 0.000 0.460 253 I N 1.219 121.820 120.570 0.051 0.000 2.252 253 I HA -0.158 4.014 4.170 0.004 0.000 0.245 253 I C 2.497 178.609 176.117 -0.009 0.000 1.102 253 I CA 0.811 62.136 61.300 0.042 0.000 1.385 253 I CB -1.372 36.722 38.000 0.156 0.000 1.064 253 I HN -0.143 nan 8.210 nan 0.000 0.414 254 S N 1.397 117.167 115.700 0.118 0.000 2.383 254 S HA -0.161 4.311 4.470 0.004 0.000 0.229 254 S C 1.783 176.365 174.600 -0.031 0.000 1.030 254 S CA 1.189 59.438 58.200 0.082 0.000 1.002 254 S CB -0.351 62.968 63.200 0.199 0.000 0.829 254 S HN 0.464 nan 8.310 nan 0.000 0.467 255 N N 1.774 120.467 118.700 -0.012 0.000 2.149 255 N HA -0.063 4.680 4.740 0.004 0.000 0.188 255 N C 1.799 177.280 175.510 -0.048 0.000 1.019 255 N CA 1.370 54.413 53.050 -0.011 0.000 0.857 255 N CB -0.520 37.975 38.487 0.012 0.000 0.997 255 N HN 0.448 nan 8.380 nan 0.000 0.426 256 A N 0.625 123.347 122.820 -0.164 0.000 1.897 256 A HA -0.028 4.295 4.320 0.004 0.000 0.215 256 A C 2.531 179.917 177.584 -0.330 0.000 1.181 256 A CA 0.984 52.784 52.037 -0.395 0.000 0.620 256 A CB -0.735 17.776 19.000 -0.815 0.000 0.821 256 A HN 0.085 nan 8.150 nan 0.000 0.443 257 V N -0.898 118.818 119.914 -0.330 0.000 2.324 257 V HA -0.349 3.774 4.120 0.004 0.000 0.250 257 V C 2.673 178.664 176.094 -0.171 0.000 1.060 257 V CA 2.116 64.222 62.300 -0.324 0.000 1.042 257 V CB -1.073 30.404 31.823 -0.577 0.000 0.650 257 V HN 0.787 nan 8.190 nan 0.000 0.450 258 C N -0.735 118.506 119.300 -0.100 0.000 2.446 258 C HA -0.143 4.319 4.460 0.004 0.000 0.277 258 C C 2.576 177.568 174.990 0.003 0.000 1.275 258 C CA 0.859 59.853 59.018 -0.041 0.000 1.727 258 C CB -1.138 26.598 27.740 -0.007 0.000 2.010 258 C HN 0.656 nan 8.230 nan 0.000 0.486 259 F N 1.397 121.304 119.950 -0.073 0.000 2.069 259 F HA -0.107 4.422 4.527 0.004 0.000 0.298 259 F C 1.956 177.745 175.800 -0.019 0.000 1.113 259 F CA 1.955 59.945 58.000 -0.018 0.000 1.214 259 F CB -0.501 38.528 39.000 0.047 0.000 0.978 259 F HN 0.152 nan 8.300 nan 0.000 0.474 260 L N -0.275 120.918 121.223 -0.051 0.000 2.141 260 L HA -0.118 4.225 4.340 0.004 0.000 0.209 260 L C 2.641 179.408 176.870 -0.172 0.000 1.094 260 L CA 0.977 55.744 54.840 -0.122 0.000 0.763 260 L CB -0.986 41.058 42.059 -0.025 0.000 0.908 260 L HN 0.275 nan 8.230 nan 0.000 0.437 261 A N -1.229 121.501 122.820 -0.151 0.000 2.072 261 A HA -0.028 4.295 4.320 0.004 0.000 0.216 261 A C 1.526 179.021 177.584 -0.148 0.000 1.156 261 A CA 0.443 52.400 52.037 -0.133 0.000 0.701 261 A CB -0.157 18.776 19.000 -0.111 0.000 0.816 261 A HN 0.298 nan 8.150 nan 0.000 0.458 262 S N -0.187 115.401 115.700 -0.186 0.000 2.592 262 S HA 0.187 4.660 4.470 0.004 0.000 0.271 262 S C 0.482 174.952 174.600 -0.217 0.000 1.326 262 S CA -0.452 57.642 58.200 -0.177 0.000 1.024 262 S CB 0.437 63.537 63.200 -0.168 0.000 0.921 262 S HN 0.359 nan 8.310 nan 0.000 0.527 263 D N 2.499 122.798 120.400 -0.168 0.000 2.311 263 D HA -0.084 4.559 4.640 0.004 0.000 0.212 263 D C 1.445 177.620 176.300 -0.208 0.000 0.972 263 D CA 1.002 54.895 54.000 -0.178 0.000 0.887 263 D CB -0.097 40.623 40.800 -0.134 0.000 0.915 263 D HN 0.721 nan 8.370 nan 0.000 0.497 264 E N -0.084 119.984 120.200 -0.220 0.000 2.331 264 E HA -0.099 4.253 4.350 0.004 0.000 0.199 264 E C 1.087 177.476 176.600 -0.352 0.000 1.008 264 E CA 0.929 57.200 56.400 -0.214 0.000 0.843 264 E CB 0.024 29.627 29.700 -0.161 0.000 0.761 264 E HN 0.202 nan 8.360 nan 0.000 0.507 265 S N 0.074 115.465 115.700 -0.514 0.000 2.651 265 S HA 0.160 4.633 4.470 0.004 0.000 0.246 265 S C 1.233 175.688 174.600 -0.242 0.000 1.039 265 S CA -0.710 57.197 58.200 -0.489 0.000 1.013 265 S CB 0.135 62.789 63.200 -0.909 0.000 0.861 265 S HN 0.226 nan 8.310 nan 0.000 0.485 266 R N 0.029 120.367 120.500 -0.270 0.000 2.170 266 R HA -0.109 4.234 4.340 0.004 0.000 0.242 266 R C 0.306 176.403 176.300 -0.339 0.000 1.145 266 R CA 1.473 57.363 56.100 -0.350 0.000 0.984 266 R CB -0.764 29.228 30.300 -0.513 0.000 0.869 266 R HN 0.506 nan 8.270 nan 0.000 0.455 267 Y N 0.525 120.809 120.300 -0.026 0.000 2.681 267 Y HA 0.358 4.910 4.550 0.004 0.000 0.267 267 Y C -0.225 175.688 175.900 0.022 0.000 1.166 267 Y CA -1.068 57.032 58.100 -0.001 0.000 1.209 267 Y CB 1.011 39.475 38.460 0.007 0.000 1.161 267 Y HN -0.181 nan 8.280 nan 0.000 0.534 268 V N 0.707 120.704 119.914 0.138 0.000 2.333 268 V HA 0.510 4.632 4.120 0.004 0.000 0.274 268 V C 0.109 176.267 176.094 0.106 0.000 1.028 268 V CA -0.192 62.194 62.300 0.145 0.000 0.851 268 V CB 1.328 33.281 31.823 0.217 0.000 1.000 268 V HN 0.237 nan 8.190 nan 0.000 0.456 269 T N 2.953 117.566 114.554 0.099 0.000 2.932 269 T HA 0.586 4.938 4.350 0.004 0.000 0.318 269 T C 0.544 175.282 174.700 0.063 0.000 1.265 269 T CA 0.634 62.777 62.100 0.071 0.000 1.036 269 T CB 1.435 70.336 68.868 0.055 0.000 1.209 269 T HN 1.434 nan 8.240 nan 0.000 0.484 270 G N 2.157 110.989 108.800 0.054 0.000 2.148 270 G HA2 -0.179 3.784 3.960 0.004 0.000 0.254 270 G HA3 -0.179 3.784 3.960 0.004 0.000 0.254 270 G C -0.122 174.817 174.900 0.065 0.000 0.981 270 G CA 0.360 45.488 45.100 0.046 0.000 0.670 270 G HN 0.908 nan 8.290 nan 0.000 0.528 271 L N 0.643 121.920 121.223 0.091 0.000 2.305 271 L HA 0.627 4.969 4.340 0.004 0.000 0.281 271 L C 0.478 177.435 176.870 0.144 0.000 1.085 271 L CA -0.359 54.543 54.840 0.103 0.000 0.813 271 L CB 1.010 43.142 42.059 0.122 0.000 1.157 271 L HN 0.275 nan 8.230 nan 0.000 0.436 272 Q N 5.216 125.100 119.800 0.141 0.000 2.456 272 Q HA 0.221 4.563 4.340 0.004 0.000 0.234 272 Q C -1.154 174.997 176.000 0.252 0.000 1.061 272 Q CA -0.024 55.920 55.803 0.235 0.000 0.896 272 Q CB 0.509 29.383 28.738 0.226 0.000 1.233 272 Q HN 0.496 nan 8.270 nan 0.000 0.506 273 F N 3.791 123.811 119.950 0.117 0.000 2.451 273 F HA 0.226 4.755 4.527 0.004 0.000 0.356 273 F C -0.133 175.724 175.800 0.095 0.000 1.178 273 F CA -1.041 57.005 58.000 0.078 0.000 1.210 273 F CB 0.142 39.173 39.000 0.051 0.000 1.504 273 F HN 0.159 nan 8.300 nan 0.000 0.598 274 K N 4.068 124.682 120.400 0.357 0.000 2.368 274 K HA 0.353 4.675 4.320 0.004 0.000 0.282 274 K C -0.578 176.216 176.600 0.323 0.000 1.035 274 K CA -0.250 56.212 56.287 0.292 0.000 0.973 274 K CB 1.273 33.864 32.500 0.151 0.000 0.957 274 K HN 0.270 nan 8.250 nan 0.000 0.474 275 V N 4.101 124.168 119.914 0.255 0.000 2.313 275 V HA 0.032 4.154 4.120 0.004 0.000 0.262 275 V C -0.211 175.966 176.094 0.137 0.000 1.011 275 V CA -0.505 61.908 62.300 0.189 0.000 0.858 275 V CB 0.380 32.285 31.823 0.137 0.000 1.104 275 V HN 0.883 nan 8.190 nan 0.000 0.456 276 D N 2.303 122.776 120.400 0.121 0.000 2.500 276 D HA 0.209 4.851 4.640 0.004 0.000 0.217 276 D C 1.134 177.482 176.300 0.080 0.000 1.159 276 D CA 0.288 54.350 54.000 0.103 0.000 0.828 276 D CB 0.789 41.651 40.800 0.103 0.000 1.039 276 D HN 0.607 nan 8.370 nan 0.000 0.512 277 A N 0.222 123.084 122.820 0.071 0.000 2.798 277 A HA 0.043 4.365 4.320 0.004 0.000 0.282 277 A C 1.723 179.334 177.584 0.046 0.000 1.464 277 A CA 1.603 53.672 52.037 0.053 0.000 0.844 277 A CB -2.138 16.892 19.000 0.049 0.000 1.006 277 A HN 1.543 nan 8.150 nan 0.000 0.577 278 G N -3.358 105.470 108.800 0.047 0.000 2.157 278 G HA2 0.114 4.077 3.960 0.004 0.000 0.239 278 G HA3 0.114 4.077 3.960 0.004 0.000 0.239 278 G C 1.396 176.321 174.900 0.040 0.000 0.982 278 G CA 1.187 46.309 45.100 0.037 0.000 0.650 278 G HN 2.232 nan 8.290 nan 0.000 0.527 279 A N 0.080 122.932 122.820 0.053 0.000 1.892 279 A HA -0.010 4.313 4.320 0.004 0.000 0.218 279 A C 2.424 180.034 177.584 0.043 0.000 1.188 279 A CA 2.509 54.581 52.037 0.058 0.000 0.631 279 A CB -0.359 18.686 19.000 0.074 0.000 0.822 279 A HN 0.537 nan 8.150 nan 0.000 0.447 280 M N -0.401 119.221 119.600 0.036 0.000 2.460 280 M HA 0.016 4.499 4.480 0.004 0.000 0.263 280 M C 1.787 178.096 176.300 0.015 0.000 1.071 280 M CA 0.840 56.151 55.300 0.019 0.000 1.096 280 M CB -1.323 31.281 32.600 0.008 0.000 1.408 280 M HN 0.397 nan 8.290 nan 0.000 0.463 281 L N -0.467 120.767 121.223 0.019 0.000 2.456 281 L HA -0.152 4.190 4.340 0.004 0.000 0.224 281 L C 1.619 178.498 176.870 0.016 0.000 1.148 281 L CA 0.737 55.585 54.840 0.014 0.000 0.825 281 L CB -0.520 41.548 42.059 0.014 0.000 0.937 281 L HN 0.264 nan 8.230 nan 0.000 0.450 282 K N -0.055 120.357 120.400 0.021 0.000 2.476 282 K HA 0.161 4.483 4.320 0.004 0.000 0.196 282 K C 0.634 177.244 176.600 0.017 0.000 1.025 282 K CA 0.255 56.555 56.287 0.021 0.000 1.138 282 K CB -0.381 32.136 32.500 0.029 0.000 0.860 282 K HN 0.121 nan 8.250 nan 0.000 0.515 283 F N 0.000 119.958 119.950 0.013 0.000 2.286 283 F HA 0.000 4.529 4.527 0.004 0.000 0.279 283 F CA 0.000 58.005 58.000 0.009 0.000 1.383 283 F CB 0.000 39.004 39.000 0.007 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574