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 2oql_1_B DATA FIRST_RESID 35 DATA SEQUENCE DRINTVRGPI TISEAGFTLT HEHICGSSAG FLRAWPEFFG SRKALAEKAV DATA SEQUENCE RGLRRARAAG VRTIVDVSTF DIGRDVSLLA EVSRAADVHI VAATGLWFDP DATA SEQUENCE PLSMRLRSVE ELTQFFLREI QYGIEDTGIR AGIIXVATTG KATPFQELVL DATA SEQUENCE KAAARASLAT GVPVTTHTAA SQRDGEQQAA IFESEGLSPS RVCIGHSDDT DATA SEQUENCE DDLSYLTALA ARGYLIGLDQ IPFSAIGLED NASASALLGI RSWQTRALLI DATA SEQUENCE KALIDQGYMK QILVSNDWLF GFSSYVTNIM DVMDRVNPDG MAFIPLRVIP DATA SEQUENCE FLREKGVPQE TLAGITVTNP ARFLSPTLRA 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.274 176.300 -0.044 0.000 2.045 35 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 35 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 36 R N 0.536 121.005 120.500 -0.050 0.000 2.744 36 R HA 0.656 4.997 4.340 0.002 0.000 0.279 36 R C -0.668 175.591 176.300 -0.069 0.000 0.977 36 R CA -0.599 55.466 56.100 -0.058 0.000 0.906 36 R CB 2.047 32.316 30.300 -0.052 0.000 1.197 36 R HN 0.063 nan 8.270 nan 0.000 0.463 37 I N 2.076 122.598 120.570 -0.080 0.000 2.378 37 I HA 0.234 4.405 4.170 0.002 0.000 0.291 37 I C 0.020 176.088 176.117 -0.082 0.000 0.992 37 I CA -0.824 60.424 61.300 -0.086 0.000 1.154 37 I CB 1.500 39.445 38.000 -0.092 0.000 1.315 37 I HN 0.191 nan 8.210 nan 0.000 0.448 38 N N 4.511 123.166 118.700 -0.074 0.000 2.475 38 N HA 0.216 4.957 4.740 0.002 0.000 0.267 38 N C -0.108 175.371 175.510 -0.052 0.000 1.169 38 N CA 0.076 53.089 53.050 -0.061 0.000 0.947 38 N CB 1.196 39.648 38.487 -0.058 0.000 1.061 38 N HN 0.706 nan 8.380 nan 0.000 0.466 39 T N -3.048 111.484 114.554 -0.038 0.000 2.910 39 T HA 0.328 4.679 4.350 0.002 0.000 0.287 39 T C 1.349 176.050 174.700 0.002 0.000 1.050 39 T CA -0.797 61.298 62.100 -0.009 0.000 1.011 39 T CB 0.734 69.612 68.868 0.017 0.000 1.195 39 T HN 0.117 nan 8.240 nan 0.000 0.540 40 V N -1.255 118.670 119.914 0.019 0.000 3.305 40 V HA 0.247 4.368 4.120 0.002 0.000 0.269 40 V C 1.442 177.547 176.094 0.018 0.000 1.157 40 V CA 0.705 63.014 62.300 0.015 0.000 1.157 40 V CB -1.244 30.591 31.823 0.020 0.000 0.772 40 V HN 0.808 nan 8.190 nan 0.000 0.498 41 R N 0.976 121.496 120.500 0.033 0.000 2.652 41 R HA 0.544 4.885 4.340 0.002 0.000 0.372 41 R C 0.834 177.148 176.300 0.022 0.000 1.104 41 R CA 0.410 56.530 56.100 0.033 0.000 1.072 41 R CB 0.673 31.008 30.300 0.057 0.000 1.367 41 R HN 0.715 nan 8.270 nan 0.000 0.577 42 G N 1.753 110.554 108.800 0.003 0.000 2.685 42 G HA2 -0.190 3.771 3.960 0.002 0.000 0.387 42 G HA3 -0.190 3.771 3.960 0.002 0.000 0.387 42 G C -2.895 171.989 174.900 -0.026 0.000 1.324 42 G CA -1.309 43.783 45.100 -0.014 0.000 0.878 42 G HN -0.037 nan 8.290 nan 0.000 0.527 43 P HA 0.494 nan 4.420 nan 0.000 0.271 43 P C 0.199 177.461 177.300 -0.064 0.000 1.216 43 P CA 0.033 63.102 63.100 -0.051 0.000 0.776 43 P CB 0.566 32.240 31.700 -0.044 0.000 0.881 44 I N -1.193 119.316 120.570 -0.102 0.000 2.892 44 I HA 0.679 4.850 4.170 0.002 0.000 0.306 44 I C 0.091 176.140 176.117 -0.114 0.000 1.078 44 I CA -1.041 60.175 61.300 -0.140 0.000 1.032 44 I CB 2.316 40.126 38.000 -0.317 0.000 1.229 44 I HN 0.240 nan 8.210 nan 0.000 0.435 45 T N 0.528 115.026 114.554 -0.095 0.000 2.828 45 T HA 0.322 4.673 4.350 0.002 0.000 0.290 45 T C 0.951 175.608 174.700 -0.072 0.000 1.019 45 T CA -0.362 61.698 62.100 -0.066 0.000 1.031 45 T CB 1.263 70.107 68.868 -0.040 0.000 1.001 45 T HN 0.548 nan 8.240 nan 0.000 0.531 46 I N 1.365 121.906 120.570 -0.049 0.000 2.208 46 I HA -0.129 4.042 4.170 0.002 0.000 0.245 46 I C 2.909 179.012 176.117 -0.024 0.000 1.097 46 I CA 1.681 62.958 61.300 -0.038 0.000 1.363 46 I CB -0.870 37.113 38.000 -0.027 0.000 1.051 46 I HN 0.894 nan 8.210 nan 0.000 0.413 47 S N -0.028 115.662 115.700 -0.016 0.000 2.368 47 S HA -0.224 4.247 4.470 0.002 0.000 0.225 47 S C 1.991 176.600 174.600 0.014 0.000 1.030 47 S CA 1.589 59.790 58.200 0.002 0.000 0.999 47 S CB -0.281 62.922 63.200 0.005 0.000 0.844 47 S HN 0.523 nan 8.310 nan 0.000 0.459 48 E N 0.677 120.872 120.200 -0.008 0.000 2.153 48 E HA -0.056 4.295 4.350 0.002 0.000 0.194 48 E C 2.369 178.978 176.600 0.016 0.000 0.988 48 E CA 0.843 57.251 56.400 0.013 0.000 0.811 48 E CB -0.311 29.353 29.700 -0.061 0.000 0.746 48 E HN 0.654 nan 8.360 nan 0.000 0.466 49 A N 1.398 124.184 122.820 -0.055 0.000 1.908 49 A HA -0.067 4.254 4.320 0.002 0.000 0.218 49 A C 1.734 179.391 177.584 0.122 0.000 1.181 49 A CA 1.589 53.626 52.037 0.000 0.000 0.627 49 A CB -1.263 17.723 19.000 -0.023 0.000 0.818 49 A HN 0.370 nan 8.150 nan 0.000 0.445 50 G N -1.149 107.709 108.800 0.096 0.000 2.602 50 G HA2 -0.298 3.663 3.960 0.002 0.000 0.306 50 G HA3 -0.298 3.663 3.960 0.002 0.000 0.306 50 G C 0.139 175.135 174.900 0.161 0.000 1.301 50 G CA 0.325 45.501 45.100 0.126 0.000 0.974 50 G HN 1.147 nan 8.290 nan 0.000 0.547 51 F N 2.968 122.946 119.950 0.047 0.000 2.557 51 F HA 0.489 5.016 4.527 0.001 0.000 0.384 51 F C 0.821 176.652 175.800 0.052 0.000 1.057 51 F CA 0.722 58.746 58.000 0.040 0.000 1.169 51 F CB 0.319 39.337 39.000 0.031 0.000 1.070 51 F HN 0.401 nan 8.300 nan 0.000 0.554 52 T N 7.962 122.614 114.554 0.164 0.000 2.809 52 T HA 0.440 4.791 4.350 0.002 0.000 0.284 52 T C -0.317 174.475 174.700 0.154 0.000 0.992 52 T CA -0.612 61.596 62.100 0.180 0.000 0.957 52 T CB 0.940 69.863 68.868 0.092 0.000 0.942 52 T HN 0.374 nan 8.240 nan 0.000 0.439 53 L N 3.585 124.942 121.223 0.223 0.000 2.281 53 L HA 0.307 4.648 4.340 0.002 0.000 0.285 53 L C 1.747 178.689 176.870 0.121 0.000 1.074 53 L CA -0.477 54.471 54.840 0.180 0.000 0.817 53 L CB 0.804 42.985 42.059 0.204 0.000 1.168 53 L HN 0.831 nan 8.230 nan 0.000 0.434 54 T N -2.091 112.523 114.554 0.100 0.000 3.107 54 T HA 0.014 4.365 4.350 0.002 0.000 0.249 54 T C 0.396 175.158 174.700 0.104 0.000 1.096 54 T CA 0.197 62.353 62.100 0.093 0.000 1.012 54 T CB -0.281 68.629 68.868 0.069 0.000 0.977 54 T HN 0.618 nan 8.240 nan 0.000 0.527 55 H N 0.638 119.705 119.070 -0.005 0.000 3.162 55 H HA 0.458 5.016 4.556 0.002 0.000 0.309 55 H C -1.110 174.169 175.328 -0.081 0.000 1.156 55 H CA -0.500 55.515 56.048 -0.055 0.000 1.586 55 H CB 0.572 30.325 29.762 -0.016 0.000 1.740 55 H HN 0.051 nan 8.280 nan 0.000 0.525 56 E N 2.403 122.506 120.200 -0.161 0.000 2.456 56 E HA 0.368 4.719 4.350 0.002 0.000 0.276 56 E C -0.923 175.357 176.600 -0.533 0.000 0.981 56 E CA -0.922 55.403 56.400 -0.126 0.000 0.814 56 E CB 2.151 31.859 29.700 0.013 0.000 1.382 56 E HN 0.581 nan 8.360 nan 0.000 0.459 57 H N 0.515 119.543 119.070 -0.070 0.000 2.894 57 H HA 0.296 4.853 4.556 0.002 0.000 0.367 57 H C 0.924 176.186 175.328 -0.109 0.000 1.144 57 H CA -0.546 55.425 56.048 -0.128 0.000 1.180 57 H CB 1.807 31.435 29.762 -0.222 0.000 1.758 57 H HN 0.276 nan 8.280 nan 0.000 0.541 58 I N 0.556 121.182 120.570 0.094 0.000 2.233 58 I HA -0.097 4.074 4.170 0.002 0.000 0.243 58 I C 1.189 177.378 176.117 0.120 0.000 1.093 58 I CA 1.172 62.590 61.300 0.196 0.000 1.380 58 I CB -0.034 38.071 38.000 0.175 0.000 1.067 58 I HN 0.362 nan 8.210 nan 0.000 0.413 59 C N 0.932 120.248 119.300 0.026 0.000 2.716 59 C HA 0.691 5.153 4.460 0.002 0.000 0.366 59 C C 0.345 175.267 174.990 -0.114 0.000 1.073 59 C CA -0.673 58.321 59.018 -0.040 0.000 1.260 59 C CB 0.354 28.028 27.740 -0.111 0.000 1.755 59 C HN 0.518 nan 8.230 nan 0.000 0.475 60 G N 4.179 112.841 108.800 -0.229 0.000 2.393 60 G HA2 0.524 4.485 3.960 0.002 0.000 0.311 60 G HA3 0.524 4.485 3.960 0.002 0.000 0.311 60 G C -0.016 174.809 174.900 -0.125 0.000 1.067 60 G CA 0.371 45.213 45.100 -0.430 0.000 1.000 60 G HN 1.008 nan 8.290 nan 0.000 0.422 61 S N 1.219 116.850 115.700 -0.115 0.000 3.952 61 S HA 0.843 5.314 4.470 0.002 0.000 0.293 61 S C -0.139 174.406 174.600 -0.091 0.000 1.090 61 S CA -0.382 57.805 58.200 -0.021 0.000 1.264 61 S CB 1.228 64.532 63.200 0.174 0.000 1.393 61 S HN 0.558 nan 8.310 nan 0.000 0.757 62 S N 0.423 116.090 115.700 -0.055 0.000 2.564 62 S HA 0.755 5.226 4.470 0.002 0.000 0.274 62 S C -0.816 173.768 174.600 -0.027 0.000 1.124 62 S CA -0.241 57.933 58.200 -0.044 0.000 0.869 62 S CB 1.477 64.635 63.200 -0.071 0.000 1.105 62 S HN 1.064 nan 8.310 nan 0.000 0.472 63 A N 0.742 123.452 122.820 -0.183 0.000 2.580 63 A HA 0.444 4.766 4.320 0.002 0.000 0.244 63 A C 1.557 179.111 177.584 -0.051 0.000 1.045 63 A CA 0.866 52.700 52.037 -0.339 0.000 0.761 63 A CB -1.300 17.221 19.000 -0.799 0.000 0.962 63 A HN 2.098 nan 8.150 nan 0.000 0.512 64 G N 1.424 110.230 108.800 0.011 0.000 2.212 64 G HA2 -0.369 3.592 3.960 0.002 0.000 0.266 64 G HA3 -0.369 3.592 3.960 0.002 0.000 0.266 64 G C 0.785 175.785 174.900 0.166 0.000 0.978 64 G CA 1.045 46.201 45.100 0.094 0.000 0.632 64 G HN 1.326 nan 8.290 nan 0.000 0.537 65 F N 0.652 120.641 119.950 0.066 0.000 2.163 65 F HA 0.290 4.818 4.527 0.002 0.000 0.297 65 F C 2.397 178.331 175.800 0.223 0.000 1.094 65 F CA 1.853 59.935 58.000 0.137 0.000 1.290 65 F CB -0.211 38.845 39.000 0.092 0.000 1.017 65 F HN 0.198 nan 8.300 nan 0.000 0.483 66 L N 1.031 122.459 121.223 0.342 0.000 2.042 66 L HA -0.182 4.159 4.340 0.002 0.000 0.210 66 L C 2.353 179.301 176.870 0.130 0.000 1.076 66 L CA 1.753 56.742 54.840 0.249 0.000 0.749 66 L CB -0.770 41.334 42.059 0.075 0.000 0.893 66 L HN 0.001 nan 8.230 nan 0.000 0.432 67 R N -0.179 120.378 120.500 0.095 0.000 2.090 67 R HA 0.063 4.404 4.340 0.002 0.000 0.228 67 R C 2.159 178.492 176.300 0.055 0.000 1.110 67 R CA 1.257 57.400 56.100 0.070 0.000 0.973 67 R CB -1.163 29.176 30.300 0.065 0.000 0.869 67 R HN 0.523 nan 8.270 nan 0.000 0.440 68 A N -0.840 122.000 122.820 0.032 0.000 1.970 68 A HA -0.074 4.247 4.320 0.002 0.000 0.216 68 A C 0.608 178.196 177.584 0.006 0.000 1.170 68 A CA 0.587 52.623 52.037 -0.003 0.000 0.645 68 A CB -0.064 18.928 19.000 -0.014 0.000 0.816 68 A HN 0.424 nan 8.150 nan 0.000 0.447 69 W N 0.652 121.777 121.300 -0.292 0.000 1.290 69 W HA 0.361 5.023 4.660 0.002 0.000 0.304 69 W C -2.592 173.871 176.519 -0.095 0.000 0.858 69 W CA -2.114 55.048 57.345 -0.305 0.000 1.894 69 W CB 0.920 29.985 29.460 -0.657 0.000 1.934 69 W HN 0.145 nan 8.180 nan 0.000 0.472 70 P HA -0.176 nan 4.420 nan 0.000 0.222 70 P C 0.820 178.323 177.300 0.339 0.000 1.147 70 P CA 1.668 64.971 63.100 0.339 0.000 0.790 70 P CB 0.486 32.309 31.700 0.205 0.000 0.780 71 E N -0.898 119.473 120.200 0.285 0.000 2.338 71 E HA -0.113 4.238 4.350 0.002 0.000 0.197 71 E C 1.576 178.177 176.600 0.001 0.000 1.007 71 E CA 0.461 56.978 56.400 0.194 0.000 0.849 71 E CB -1.181 28.673 29.700 0.257 0.000 0.774 71 E HN 0.258 nan 8.360 nan 0.000 0.506 72 F N -0.174 119.518 119.950 -0.430 0.000 2.202 72 F HA -0.160 4.368 4.527 0.002 0.000 0.301 72 F C 0.857 176.292 175.800 -0.607 0.000 1.082 72 F CA 1.128 58.639 58.000 -0.815 0.000 1.313 72 F CB 0.081 38.318 39.000 -1.271 0.000 1.024 72 F HN -0.029 nan 8.300 nan 0.000 0.495 73 F N 0.068 120.024 119.950 0.010 0.000 2.639 73 F HA 0.380 4.908 4.527 0.002 0.000 0.300 73 F C 1.631 177.415 175.800 -0.027 0.000 1.109 73 F CA 0.398 58.407 58.000 0.015 0.000 1.335 73 F CB 0.097 39.179 39.000 0.137 0.000 1.014 73 F HN 0.163 nan 8.300 nan 0.000 0.537 74 G N 0.650 109.476 108.800 0.043 0.000 5.045 74 G HA2 -0.283 3.679 3.960 0.002 0.000 0.229 74 G HA3 -0.283 3.679 3.960 0.002 0.000 0.229 74 G C 0.297 175.255 174.900 0.097 0.000 1.440 74 G CA 0.202 45.331 45.100 0.048 0.000 0.936 74 G HN 0.830 nan 8.290 nan 0.000 0.690 75 S N -1.308 114.475 115.700 0.138 0.000 2.611 75 S HA 0.692 5.163 4.470 0.002 0.000 0.268 75 S C 0.381 175.062 174.600 0.135 0.000 1.156 75 S CA 0.589 58.869 58.200 0.133 0.000 0.817 75 S CB 1.766 65.016 63.200 0.083 0.000 1.122 75 S HN 0.894 nan 8.310 nan 0.000 0.466 76 R N 0.979 121.542 120.500 0.104 0.000 2.091 76 R HA -0.079 4.262 4.340 0.002 0.000 0.238 76 R C 2.090 178.407 176.300 0.029 0.000 1.136 76 R CA 1.810 57.940 56.100 0.050 0.000 0.959 76 R CB -0.440 29.883 30.300 0.038 0.000 0.856 76 R HN 0.760 nan 8.270 nan 0.000 0.437 77 K N -0.158 120.263 120.400 0.035 0.000 2.032 77 K HA -0.165 4.156 4.320 0.002 0.000 0.209 77 K C 1.939 178.551 176.600 0.020 0.000 1.048 77 K CA 1.647 57.947 56.287 0.021 0.000 0.927 77 K CB -0.192 32.322 32.500 0.023 0.000 0.712 77 K HN 0.273 nan 8.250 nan 0.000 0.441 78 A N 1.148 123.992 122.820 0.039 0.000 1.902 78 A HA -0.156 4.165 4.320 0.002 0.000 0.217 78 A C 2.028 179.638 177.584 0.044 0.000 1.181 78 A CA 1.335 53.397 52.037 0.042 0.000 0.623 78 A CB -0.588 18.448 19.000 0.061 0.000 0.818 78 A HN 0.389 nan 8.150 nan 0.000 0.443 79 L N -0.137 121.119 121.223 0.056 0.000 2.017 79 L HA -0.061 4.280 4.340 0.002 0.000 0.208 79 L C 2.651 179.516 176.870 -0.007 0.000 1.073 79 L CA 2.297 57.161 54.840 0.040 0.000 0.745 79 L CB -0.913 41.126 42.059 -0.034 0.000 0.894 79 L HN 0.336 nan 8.230 nan 0.000 0.432 80 A N -0.756 122.050 122.820 -0.024 0.000 1.883 80 A HA -0.251 4.070 4.320 0.002 0.000 0.217 80 A C 2.186 179.727 177.584 -0.072 0.000 1.186 80 A CA 1.947 53.957 52.037 -0.044 0.000 0.624 80 A CB -0.721 18.261 19.000 -0.030 0.000 0.822 80 A HN 0.625 nan 8.150 nan 0.000 0.444 81 E N -0.619 119.551 120.200 -0.050 0.000 2.077 81 E HA -0.217 4.134 4.350 0.002 0.000 0.193 81 E C 2.134 178.674 176.600 -0.098 0.000 0.989 81 E CA 1.435 57.798 56.400 -0.061 0.000 0.800 81 E CB -0.136 29.547 29.700 -0.029 0.000 0.746 81 E HN 0.665 nan 8.360 nan 0.000 0.452 82 K N 0.666 121.018 120.400 -0.080 0.000 2.057 82 K HA -0.152 4.169 4.320 0.002 0.000 0.207 82 K C 2.113 178.483 176.600 -0.382 0.000 1.049 82 K CA 1.197 57.423 56.287 -0.101 0.000 0.931 82 K CB -0.091 32.430 32.500 0.035 0.000 0.714 82 K HN 0.083 nan 8.250 nan 0.000 0.440 83 A N 0.618 123.157 122.820 -0.467 0.000 1.902 83 A HA -0.098 4.224 4.320 0.002 0.000 0.217 83 A C 2.234 179.399 177.584 -0.698 0.000 1.181 83 A CA 1.562 53.006 52.037 -0.987 0.000 0.623 83 A CB -0.626 18.163 19.000 -0.352 0.000 0.818 83 A HN 0.172 nan 8.150 nan 0.000 0.443 84 V N 0.171 119.883 119.914 -0.338 0.000 2.295 84 V HA -0.292 3.829 4.120 0.002 0.000 0.246 84 V C 2.647 178.617 176.094 -0.206 0.000 1.049 84 V CA 2.271 64.444 62.300 -0.212 0.000 1.024 84 V CB -0.852 30.896 31.823 -0.124 0.000 0.648 84 V HN 0.525 nan 8.190 nan 0.000 0.447 85 R N 0.069 120.447 120.500 -0.204 0.000 2.083 85 R HA -0.153 4.188 4.340 0.002 0.000 0.237 85 R C 2.463 178.679 176.300 -0.141 0.000 1.137 85 R CA 1.690 57.707 56.100 -0.139 0.000 0.951 85 R CB -0.904 29.340 30.300 -0.095 0.000 0.851 85 R HN 0.603 nan 8.270 nan 0.000 0.434 86 G N 0.876 109.516 108.800 -0.266 0.000 2.402 86 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 86 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 86 G C 1.474 176.382 174.900 0.013 0.000 1.162 86 G CA 0.276 45.325 45.100 -0.084 0.000 0.777 86 G HN 0.113 nan 8.290 nan 0.000 0.539 87 L N -0.291 120.867 121.223 -0.109 0.000 2.093 87 L HA -0.018 4.323 4.340 0.002 0.000 0.208 87 L C 3.154 180.010 176.870 -0.023 0.000 1.085 87 L CA 0.871 55.715 54.840 0.007 0.000 0.755 87 L CB -0.312 41.732 42.059 -0.025 0.000 0.904 87 L HN 0.135 nan 8.230 nan 0.000 0.435 88 R N -0.223 120.241 120.500 -0.060 0.000 2.081 88 R HA -0.134 4.207 4.340 0.002 0.000 0.235 88 R C 2.466 178.741 176.300 -0.043 0.000 1.131 88 R CA 1.316 57.384 56.100 -0.053 0.000 0.960 88 R CB -0.257 30.007 30.300 -0.059 0.000 0.856 88 R HN 0.322 nan 8.270 nan 0.000 0.436 89 R N 0.189 120.669 120.500 -0.033 0.000 2.081 89 R HA -0.083 4.258 4.340 0.002 0.000 0.235 89 R C 2.371 178.648 176.300 -0.038 0.000 1.131 89 R CA 1.346 57.429 56.100 -0.029 0.000 0.960 89 R CB -0.401 29.892 30.300 -0.012 0.000 0.856 89 R HN 0.215 nan 8.270 nan 0.000 0.436 90 A N 1.236 124.047 122.820 -0.016 0.000 1.883 90 A HA -0.212 4.109 4.320 0.002 0.000 0.217 90 A C 2.159 179.686 177.584 -0.094 0.000 1.186 90 A CA 1.406 53.419 52.037 -0.040 0.000 0.624 90 A CB -0.510 18.508 19.000 0.030 0.000 0.822 90 A HN 0.216 nan 8.150 nan 0.000 0.444 91 R N -0.617 119.842 120.500 -0.067 0.000 2.081 91 R HA -0.098 4.243 4.340 0.002 0.000 0.235 91 R C 2.361 178.606 176.300 -0.091 0.000 1.131 91 R CA 1.309 57.361 56.100 -0.080 0.000 0.960 91 R CB -0.398 29.866 30.300 -0.061 0.000 0.856 91 R HN 0.473 nan 8.270 nan 0.000 0.436 92 A N 0.513 123.287 122.820 -0.077 0.000 1.978 92 A HA -0.108 4.213 4.320 0.002 0.000 0.220 92 A C 2.126 179.653 177.584 -0.094 0.000 1.170 92 A CA 1.720 53.714 52.037 -0.072 0.000 0.636 92 A CB -0.464 18.503 19.000 -0.056 0.000 0.810 92 A HN 0.491 nan 8.150 nan 0.000 0.448 93 A N -2.381 120.364 122.820 -0.125 0.000 2.208 93 A HA 0.422 4.743 4.320 0.002 0.000 0.209 93 A C 1.706 179.135 177.584 -0.259 0.000 1.161 93 A CA 1.326 53.263 52.037 -0.166 0.000 0.782 93 A CB -0.544 18.353 19.000 -0.172 0.000 0.816 93 A HN 1.759 nan 8.150 nan 0.000 0.477 94 G N -2.112 106.528 108.800 -0.267 0.000 2.296 94 G HA2 -0.145 3.816 3.960 0.002 0.000 0.188 94 G HA3 -0.145 3.816 3.960 0.002 0.000 0.188 94 G C 0.138 174.774 174.900 -0.439 0.000 1.000 94 G CA -0.094 44.810 45.100 -0.328 0.000 0.672 94 G HN 0.613 nan 8.290 nan 0.000 0.483 95 V N 2.125 121.762 119.914 -0.460 0.000 2.637 95 V HA 0.399 4.521 4.120 0.002 0.000 0.296 95 V C 1.467 177.544 176.094 -0.029 0.000 1.046 95 V CA 0.200 62.342 62.300 -0.264 0.000 1.066 95 V CB 1.415 33.153 31.823 -0.142 0.000 0.968 95 V HN 0.314 nan 8.190 nan 0.000 0.483 96 R N 1.753 122.322 120.500 0.115 0.000 2.287 96 R HA 0.249 4.590 4.340 0.002 0.000 0.197 96 R C 0.188 176.590 176.300 0.170 0.000 0.900 96 R CA 0.315 56.485 56.100 0.117 0.000 1.052 96 R CB 0.790 31.195 30.300 0.175 0.000 1.117 96 R HN 0.696 nan 8.270 nan 0.000 0.568 97 T N 1.843 116.523 114.554 0.210 0.000 2.952 97 T HA 0.573 4.924 4.350 0.002 0.000 0.305 97 T C -0.291 174.511 174.700 0.169 0.000 1.064 97 T CA -0.614 61.611 62.100 0.209 0.000 1.008 97 T CB 2.299 71.288 68.868 0.201 0.000 1.078 97 T HN 0.148 nan 8.240 nan 0.000 0.459 98 I N -0.661 119.991 120.570 0.136 0.000 2.693 98 I HA 0.887 5.058 4.170 0.002 0.000 0.303 98 I C -1.093 175.064 176.117 0.067 0.000 1.025 98 I CA -1.270 60.096 61.300 0.110 0.000 1.086 98 I CB 1.856 39.922 38.000 0.110 0.000 1.268 98 I HN 0.278 nan 8.210 nan 0.000 0.440 99 V N 3.759 123.693 119.914 0.034 0.000 2.328 99 V HA 0.230 4.351 4.120 0.002 0.000 0.278 99 V C -0.360 175.677 176.094 -0.096 0.000 1.021 99 V CA -0.249 62.042 62.300 -0.016 0.000 0.838 99 V CB 0.870 32.693 31.823 0.001 0.000 0.999 99 V HN 0.735 nan 8.190 nan 0.000 0.447 100 D N 4.471 124.811 120.400 -0.100 0.000 2.365 100 D HA 0.117 4.758 4.640 0.002 0.000 0.237 100 D C 0.765 176.923 176.300 -0.236 0.000 1.190 100 D CA -0.252 53.643 54.000 -0.175 0.000 0.867 100 D CB 1.813 42.569 40.800 -0.073 0.000 1.050 100 D HN 0.452 nan 8.370 nan 0.000 0.491 101 V N 1.616 121.264 119.914 -0.444 0.000 3.415 101 V HA 0.242 4.363 4.120 0.002 0.000 0.325 101 V C 0.426 176.385 176.094 -0.226 0.000 1.313 101 V CA -0.583 61.492 62.300 -0.375 0.000 1.228 101 V CB -0.771 30.722 31.823 -0.550 0.000 1.131 101 V HN 0.286 nan 8.190 nan 0.000 0.433 102 S N 2.810 118.438 115.700 -0.120 0.000 2.488 102 S HA 0.389 4.860 4.470 0.002 0.000 0.278 102 S C 0.883 175.473 174.600 -0.016 0.000 1.259 102 S CA 0.265 58.459 58.200 -0.010 0.000 1.061 102 S CB 0.633 63.855 63.200 0.036 0.000 0.910 102 S HN 0.890 nan 8.310 nan 0.000 0.491 103 T N 0.814 115.372 114.554 0.006 0.000 2.810 103 T HA 0.374 4.725 4.350 0.002 0.000 0.277 103 T C 1.020 175.836 174.700 0.194 0.000 0.973 103 T CA -0.788 61.383 62.100 0.119 0.000 0.949 103 T CB 0.118 69.100 68.868 0.190 0.000 1.075 103 T HN 0.373 nan 8.240 nan 0.000 0.537 104 F N 2.155 122.223 119.950 0.197 0.000 2.063 104 F HA -0.256 4.272 4.527 0.002 0.000 0.298 104 F C 2.107 178.016 175.800 0.181 0.000 1.105 104 F CA 2.616 60.753 58.000 0.228 0.000 1.215 104 F CB -0.503 38.703 39.000 0.345 0.000 0.972 104 F HN 0.766 nan 8.300 nan 0.000 0.483 105 D N -0.067 120.434 120.400 0.168 0.000 2.355 105 D HA -0.118 4.523 4.640 0.002 0.000 0.218 105 D C 1.862 178.216 176.300 0.090 0.000 1.004 105 D CA 0.815 54.865 54.000 0.083 0.000 0.880 105 D CB -0.841 40.167 40.800 0.347 0.000 0.911 105 D HN 0.497 nan 8.370 nan 0.000 0.528 106 I N 0.491 121.060 120.570 -0.002 0.000 3.735 106 I HA 0.110 4.281 4.170 0.002 0.000 0.310 106 I C 1.397 177.431 176.117 -0.139 0.000 1.270 106 I CA 0.379 61.560 61.300 -0.198 0.000 1.207 106 I CB -0.290 37.473 38.000 -0.395 0.000 1.013 106 I HN 0.127 nan 8.210 nan 0.000 0.452 107 G N 2.388 111.114 108.800 -0.122 0.000 2.198 107 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 107 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 107 G C 0.547 175.422 174.900 -0.042 0.000 1.025 107 G CA 0.030 45.075 45.100 -0.091 0.000 0.769 107 G HN 0.524 nan 8.290 nan 0.000 0.507 108 R N 0.423 120.907 120.500 -0.027 0.000 2.481 108 R HA 0.104 4.445 4.340 0.002 0.000 0.291 108 R C -0.957 175.364 176.300 0.036 0.000 0.934 108 R CA 0.842 56.951 56.100 0.015 0.000 1.116 108 R CB 0.198 30.529 30.300 0.051 0.000 0.895 108 R HN 0.148 nan 8.270 nan 0.000 0.410 109 D N 5.269 125.686 120.400 0.027 0.000 2.438 109 D HA 0.037 4.678 4.640 0.002 0.000 0.257 109 D C 1.279 177.600 176.300 0.034 0.000 1.148 109 D CA -0.500 53.522 54.000 0.036 0.000 0.902 109 D CB 1.347 42.157 40.800 0.016 0.000 1.062 109 D HN 0.373 nan 8.370 nan 0.000 0.518 110 V N 1.694 121.636 119.914 0.047 0.000 2.568 110 V HA -0.152 3.969 4.120 0.002 0.000 0.253 110 V C 1.930 178.041 176.094 0.028 0.000 1.072 110 V CA 1.544 63.866 62.300 0.036 0.000 1.084 110 V CB -0.691 31.155 31.823 0.038 0.000 0.676 110 V HN 0.308 nan 8.190 nan 0.000 0.469 111 S N 0.866 116.584 115.700 0.031 0.000 2.359 111 S HA -0.146 4.326 4.470 0.002 0.000 0.224 111 S C 1.794 176.404 174.600 0.016 0.000 1.035 111 S CA 2.090 60.304 58.200 0.023 0.000 1.018 111 S CB -0.542 62.674 63.200 0.027 0.000 0.876 111 S HN 0.639 nan 8.310 nan 0.000 0.448 112 L N 1.383 122.614 121.223 0.013 0.000 2.017 112 L HA -0.029 4.312 4.340 0.002 0.000 0.208 112 L C 1.872 178.748 176.870 0.011 0.000 1.073 112 L CA 1.497 56.339 54.840 0.004 0.000 0.745 112 L CB -0.691 41.361 42.059 -0.010 0.000 0.894 112 L HN 0.156 nan 8.230 nan 0.000 0.432 113 L N 0.175 121.409 121.223 0.019 0.000 1.990 113 L HA -0.223 4.118 4.340 0.002 0.000 0.213 113 L C 2.741 179.625 176.870 0.022 0.000 1.072 113 L CA 2.238 57.095 54.840 0.028 0.000 0.755 113 L CB -1.635 40.441 42.059 0.028 0.000 0.889 113 L HN 0.374 nan 8.230 nan 0.000 0.432 114 A N -1.085 121.745 122.820 0.018 0.000 1.908 114 A HA -0.280 4.041 4.320 0.002 0.000 0.218 114 A C 2.354 179.942 177.584 0.007 0.000 1.181 114 A CA 1.893 53.938 52.037 0.014 0.000 0.627 114 A CB -0.652 18.355 19.000 0.012 0.000 0.818 114 A HN 0.529 nan 8.150 nan 0.000 0.445 115 E N 0.050 120.253 120.200 0.004 0.000 2.038 115 E HA -0.180 4.171 4.350 0.002 0.000 0.195 115 E C 2.019 178.612 176.600 -0.012 0.000 1.000 115 E CA 2.241 58.639 56.400 -0.004 0.000 0.803 115 E CB -0.240 29.457 29.700 -0.005 0.000 0.750 115 E HN 0.559 nan 8.360 nan 0.000 0.448 116 V N -1.117 118.791 119.914 -0.011 0.000 2.548 116 V HA -0.132 3.989 4.120 0.002 0.000 0.249 116 V C 2.357 178.439 176.094 -0.020 0.000 1.055 116 V CA 1.898 64.183 62.300 -0.025 0.000 1.065 116 V CB -0.558 31.247 31.823 -0.030 0.000 0.681 116 V HN 0.225 nan 8.190 nan 0.000 0.462 117 S N 0.593 116.292 115.700 -0.002 0.000 2.356 117 S HA -0.213 4.258 4.470 0.002 0.000 0.223 117 S C 2.267 176.853 174.600 -0.023 0.000 1.032 117 S CA 1.922 60.121 58.200 -0.002 0.000 1.005 117 S CB -0.415 62.797 63.200 0.021 0.000 0.867 117 S HN 0.680 nan 8.310 nan 0.000 0.449 118 R N 0.412 120.903 120.500 -0.016 0.000 2.092 118 R HA 0.046 4.387 4.340 0.002 0.000 0.231 118 R C 2.612 178.894 176.300 -0.030 0.000 1.119 118 R CA 1.208 57.295 56.100 -0.020 0.000 0.970 118 R CB -0.516 29.777 30.300 -0.011 0.000 0.864 118 R HN 0.517 nan 8.270 nan 0.000 0.440 119 A N 0.802 123.603 122.820 -0.032 0.000 1.929 119 A HA 0.012 4.333 4.320 0.002 0.000 0.216 119 A C 2.128 179.684 177.584 -0.047 0.000 1.176 119 A CA 1.514 53.529 52.037 -0.038 0.000 0.628 119 A CB -0.212 18.763 19.000 -0.041 0.000 0.816 119 A HN 0.363 nan 8.150 nan 0.000 0.444 120 A N -1.721 121.067 122.820 -0.054 0.000 2.220 120 A HA 0.329 4.650 4.320 0.002 0.000 0.211 120 A C 0.765 178.308 177.584 -0.067 0.000 1.176 120 A CA 1.064 53.065 52.037 -0.060 0.000 0.834 120 A CB -0.136 18.827 19.000 -0.062 0.000 0.868 120 A HN 0.495 nan 8.150 nan 0.000 0.488 121 D N -1.165 119.189 120.400 -0.076 0.000 2.723 121 D HA -0.125 4.516 4.640 0.002 0.000 0.236 121 D C -0.780 175.418 176.300 -0.170 0.000 1.138 121 D CA 0.888 54.819 54.000 -0.116 0.000 0.676 121 D CB -1.547 39.195 40.800 -0.096 0.000 1.069 121 D HN 0.192 nan 8.370 nan 0.000 0.430 122 V N 2.418 122.249 119.914 -0.137 0.000 2.487 122 V HA 0.309 4.430 4.120 0.002 0.000 0.298 122 V C 0.528 176.564 176.094 -0.096 0.000 1.028 122 V CA -0.949 61.276 62.300 -0.124 0.000 0.860 122 V CB 1.765 33.574 31.823 -0.023 0.000 0.991 122 V HN 0.217 nan 8.190 nan 0.000 0.427 123 H N 4.937 124.025 119.070 0.029 0.000 2.897 123 H HA 0.361 4.918 4.556 0.002 0.000 0.347 123 H C -0.347 174.999 175.328 0.030 0.000 1.068 123 H CA 0.493 56.556 56.048 0.025 0.000 1.426 123 H CB 0.911 30.688 29.762 0.025 0.000 1.410 123 H HN 0.448 nan 8.280 nan 0.000 0.597 124 I N 3.111 123.768 120.570 0.146 0.000 2.447 124 I HA 0.107 4.278 4.170 0.002 0.000 0.287 124 I C -0.184 175.963 176.117 0.051 0.000 1.023 124 I CA -0.828 60.524 61.300 0.085 0.000 1.083 124 I CB 2.056 40.093 38.000 0.063 0.000 1.245 124 I HN 0.126 nan 8.210 nan 0.000 0.434 125 V N 5.608 125.539 119.914 0.028 0.000 2.432 125 V HA 0.501 4.623 4.120 0.002 0.000 0.271 125 V C 0.734 176.813 176.094 -0.025 0.000 1.046 125 V CA -0.309 61.987 62.300 -0.008 0.000 0.945 125 V CB 1.197 33.008 31.823 -0.020 0.000 0.992 125 V HN 0.850 nan 8.190 nan 0.000 0.471 126 A N 4.537 127.339 122.820 -0.030 0.000 2.264 126 A HA 0.922 5.243 4.320 0.002 0.000 0.304 126 A C 0.183 177.732 177.584 -0.058 0.000 1.100 126 A CA -0.084 51.931 52.037 -0.035 0.000 0.839 126 A CB 1.039 20.029 19.000 -0.016 0.000 1.121 126 A HN 1.239 nan 8.150 nan 0.000 0.496 127 A N -0.109 122.675 122.820 -0.060 0.000 2.380 127 A HA 0.762 5.084 4.320 0.002 0.000 0.315 127 A C 0.099 177.641 177.584 -0.069 0.000 1.101 127 A CA -0.018 51.968 52.037 -0.084 0.000 0.771 127 A CB 1.343 20.282 19.000 -0.102 0.000 1.287 127 A HN 1.076 nan 8.150 nan 0.000 0.436 128 T N -0.526 113.951 114.554 -0.129 0.000 2.864 128 T HA 0.794 5.145 4.350 0.002 0.000 0.276 128 T C 0.534 175.062 174.700 -0.287 0.000 1.006 128 T CA 0.964 62.966 62.100 -0.163 0.000 0.970 128 T CB 0.882 69.614 68.868 -0.226 0.000 1.420 128 T HN 2.651 nan 8.240 nan 0.000 0.601 129 G N -0.345 108.109 108.800 -0.576 0.000 2.526 129 G HA2 0.087 4.048 3.960 0.002 0.000 0.250 129 G HA3 0.087 4.048 3.960 0.002 0.000 0.250 129 G C -1.800 173.087 174.900 -0.021 0.000 1.289 129 G CA -0.368 44.231 45.100 -0.836 0.000 0.947 129 G HN 0.875 nan 8.290 nan 0.000 0.517 130 L N -1.356 119.942 121.223 0.126 0.000 2.445 130 L HA 0.671 5.012 4.340 0.002 0.000 0.262 130 L C -0.061 176.963 176.870 0.256 0.000 0.974 130 L CA -0.729 54.315 54.840 0.341 0.000 0.822 130 L CB 2.277 44.631 42.059 0.491 0.000 1.339 130 L HN 0.863 nan 8.230 nan 0.000 0.409 131 W N 1.629 122.953 121.300 0.040 0.000 2.283 131 W HA 0.402 5.062 4.660 0.001 0.000 0.604 131 W C 0.623 177.067 176.519 -0.124 0.000 1.554 131 W CA -0.061 57.192 57.345 -0.154 0.000 1.522 131 W CB 0.186 29.599 29.460 -0.079 0.000 3.073 131 W HN 0.288 nan 8.180 nan 0.000 0.751 132 F N 0.975 120.485 119.950 -0.734 0.000 2.802 132 F HA 0.076 4.604 4.527 0.002 0.000 0.300 132 F C 1.079 176.674 175.800 -0.342 0.000 1.168 132 F CA 0.772 58.354 58.000 -0.696 0.000 1.433 132 F CB -0.384 37.908 39.000 -1.181 0.000 1.115 132 F HN 0.015 nan 8.300 nan 0.000 0.582 133 D N 0.400 120.858 120.400 0.097 0.000 2.980 133 D HA 0.154 4.795 4.640 0.002 0.000 0.333 133 D C -2.614 173.806 176.300 0.201 0.000 1.356 133 D CA -2.175 51.922 54.000 0.161 0.000 0.847 133 D CB 0.226 41.183 40.800 0.261 0.000 1.122 133 D HN -0.046 nan 8.370 nan 0.000 0.475 134 P HA 0.192 nan 4.420 nan 0.000 0.271 134 P C -2.538 174.812 177.300 0.083 0.000 1.216 134 P CA -1.010 62.206 63.100 0.192 0.000 0.771 134 P CB 0.848 32.643 31.700 0.158 0.000 0.864 135 P HA 0.169 nan 4.420 nan 0.000 0.277 135 P C 1.259 178.544 177.300 -0.024 0.000 1.271 135 P CA -0.432 62.710 63.100 0.069 0.000 0.795 135 P CB 1.119 32.907 31.700 0.147 0.000 1.101 136 L N 0.163 121.363 121.223 -0.037 0.000 2.081 136 L HA -0.209 4.132 4.340 0.002 0.000 0.212 136 L C 2.561 179.377 176.870 -0.090 0.000 1.080 136 L CA 1.889 56.680 54.840 -0.081 0.000 0.754 136 L CB -1.049 40.980 42.059 -0.050 0.000 0.893 136 L HN 0.378 nan 8.230 nan 0.000 0.433 137 S N -1.104 114.565 115.700 -0.053 0.000 2.469 137 S HA -0.075 4.396 4.470 0.002 0.000 0.238 137 S C 1.881 176.410 174.600 -0.118 0.000 0.998 137 S CA 0.981 59.138 58.200 -0.073 0.000 0.957 137 S CB -0.022 63.145 63.200 -0.054 0.000 0.764 137 S HN 0.287 nan 8.310 nan 0.000 0.514 138 M N 0.708 120.240 119.600 -0.113 0.000 2.412 138 M HA 0.183 4.664 4.480 0.002 0.000 0.263 138 M C 1.915 178.112 176.300 -0.172 0.000 1.122 138 M CA 0.914 56.155 55.300 -0.097 0.000 1.179 138 M CB -0.944 31.657 32.600 0.001 0.000 1.335 138 M HN 0.189 nan 8.290 nan 0.000 0.465 139 R N 0.207 120.416 120.500 -0.485 0.000 2.200 139 R HA -0.038 4.303 4.340 0.002 0.000 0.234 139 R C 1.728 177.740 176.300 -0.481 0.000 1.127 139 R CA 0.800 56.265 56.100 -1.058 0.000 0.989 139 R CB -0.233 29.640 30.300 -0.712 0.000 0.869 139 R HN 0.273 nan 8.270 nan 0.000 0.459 140 L N 0.814 121.917 121.223 -0.200 0.000 2.599 140 L HA 0.062 4.403 4.340 0.002 0.000 0.230 140 L C 0.605 177.482 176.870 0.011 0.000 1.141 140 L CA 0.657 55.454 54.840 -0.071 0.000 0.877 140 L CB -0.343 41.677 42.059 -0.064 0.000 1.009 140 L HN 0.068 nan 8.230 nan 0.000 0.447 141 R N 0.397 120.939 120.500 0.071 0.000 2.500 141 R HA 0.247 4.588 4.340 0.002 0.000 0.275 141 R C 0.674 177.041 176.300 0.112 0.000 1.051 141 R CA -0.088 56.056 56.100 0.073 0.000 1.088 141 R CB 1.087 31.410 30.300 0.038 0.000 1.063 141 R HN 0.098 nan 8.270 nan 0.000 0.511 142 S N -0.359 115.365 115.700 0.040 0.000 2.655 142 S HA 0.066 4.537 4.470 0.002 0.000 0.265 142 S C 1.284 175.876 174.600 -0.014 0.000 1.240 142 S CA -0.703 57.511 58.200 0.024 0.000 0.986 142 S CB 1.029 64.231 63.200 0.005 0.000 0.985 142 S HN 0.389 nan 8.310 nan 0.000 0.562 143 V N 1.190 121.088 119.914 -0.026 0.000 2.407 143 V HA -0.160 3.961 4.120 0.002 0.000 0.248 143 V C 2.290 178.347 176.094 -0.062 0.000 1.055 143 V CA 2.524 64.792 62.300 -0.054 0.000 1.049 143 V CB -1.242 30.562 31.823 -0.032 0.000 0.662 143 V HN 0.942 nan 8.190 nan 0.000 0.455 144 E N 0.045 120.221 120.200 -0.040 0.000 2.077 144 E HA -0.229 4.122 4.350 0.002 0.000 0.193 144 E C 2.149 178.714 176.600 -0.058 0.000 0.989 144 E CA 1.821 58.198 56.400 -0.040 0.000 0.800 144 E CB -0.230 29.456 29.700 -0.024 0.000 0.746 144 E HN 0.717 nan 8.360 nan 0.000 0.452 145 E N 0.479 120.645 120.200 -0.057 0.000 2.051 145 E HA -0.143 4.208 4.350 0.002 0.000 0.192 145 E C 2.123 178.656 176.600 -0.111 0.000 0.991 145 E CA 0.815 57.177 56.400 -0.063 0.000 0.799 145 E CB -0.127 29.543 29.700 -0.049 0.000 0.748 145 E HN 0.210 nan 8.360 nan 0.000 0.449 146 L N 0.728 121.842 121.223 -0.181 0.000 2.079 146 L HA -0.195 4.147 4.340 0.002 0.000 0.210 146 L C 2.543 179.059 176.870 -0.590 0.000 1.081 146 L CA 1.206 55.793 54.840 -0.422 0.000 0.752 146 L CB -0.701 41.084 42.059 -0.457 0.000 0.896 146 L HN 0.202 nan 8.230 nan 0.000 0.433 147 T N -0.946 113.431 114.554 -0.294 0.000 2.708 147 T HA -0.235 4.116 4.350 0.002 0.000 0.266 147 T C 1.896 176.538 174.700 -0.097 0.000 1.037 147 T CA 1.320 63.325 62.100 -0.159 0.000 1.146 147 T CB -0.202 68.636 68.868 -0.050 0.000 0.865 147 T HN 0.379 nan 8.240 nan 0.000 0.435 148 Q N -0.160 119.597 119.800 -0.072 0.000 2.096 148 Q HA -0.102 4.239 4.340 0.002 0.000 0.204 148 Q C 2.023 178.029 176.000 0.011 0.000 0.982 148 Q CA 1.487 57.275 55.803 -0.024 0.000 0.850 148 Q CB -0.350 28.377 28.738 -0.018 0.000 0.901 148 Q HN 0.518 nan 8.270 nan 0.000 0.422 149 F N 0.405 120.259 119.950 -0.161 0.000 2.113 149 F HA -0.203 4.325 4.527 0.002 0.000 0.297 149 F C 1.586 177.440 175.800 0.089 0.000 1.103 149 F CA 1.137 59.079 58.000 -0.095 0.000 1.248 149 F CB -0.204 38.692 39.000 -0.173 0.000 0.999 149 F HN -0.037 nan 8.300 nan 0.000 0.475 150 F N 0.695 120.542 119.950 -0.173 0.000 2.126 150 F HA -0.179 4.349 4.527 0.002 0.000 0.299 150 F C 2.399 178.077 175.800 -0.202 0.000 1.096 150 F CA 0.956 58.807 58.000 -0.248 0.000 1.255 150 F CB -1.677 37.282 39.000 -0.068 0.000 0.997 150 F HN 0.025 nan 8.300 nan 0.000 0.479 151 L N -0.463 120.797 121.223 0.062 0.000 2.042 151 L HA -0.222 4.120 4.340 0.002 0.000 0.210 151 L C 2.786 179.652 176.870 -0.007 0.000 1.076 151 L CA 1.388 56.239 54.840 0.019 0.000 0.749 151 L CB -0.617 41.452 42.059 0.015 0.000 0.893 151 L HN 0.078 nan 8.230 nan 0.000 0.432 152 R N 0.673 121.151 120.500 -0.038 0.000 2.096 152 R HA -0.208 4.134 4.340 0.002 0.000 0.240 152 R C 2.006 178.312 176.300 0.010 0.000 1.139 152 R CA 1.940 58.034 56.100 -0.010 0.000 0.952 152 R CB -0.201 30.080 30.300 -0.032 0.000 0.854 152 R HN 0.472 nan 8.270 nan 0.000 0.436 153 E N -0.127 119.991 120.200 -0.136 0.000 2.204 153 E HA -0.146 4.206 4.350 0.002 0.000 0.194 153 E C 2.071 178.635 176.600 -0.061 0.000 0.989 153 E CA 1.111 57.438 56.400 -0.123 0.000 0.824 153 E CB -0.002 29.532 29.700 -0.277 0.000 0.756 153 E HN 0.464 nan 8.360 nan 0.000 0.477 154 I N 0.617 121.157 120.570 -0.051 0.000 2.339 154 I HA -0.207 3.964 4.170 0.002 0.000 0.245 154 I C 2.262 178.371 176.117 -0.014 0.000 1.096 154 I CA 1.018 62.294 61.300 -0.040 0.000 1.408 154 I CB 0.043 38.018 38.000 -0.042 0.000 1.092 154 I HN 0.004 nan 8.210 nan 0.000 0.423 155 Q N -1.175 118.637 119.800 0.020 0.000 2.349 155 Q HA -0.058 4.283 4.340 0.002 0.000 0.209 155 Q C 1.587 177.640 176.000 0.087 0.000 0.920 155 Q CA 0.846 56.672 55.803 0.040 0.000 0.901 155 Q CB 0.326 29.091 28.738 0.045 0.000 1.021 155 Q HN 0.479 nan 8.270 nan 0.000 0.519 156 Y N -0.153 120.129 120.300 -0.029 0.000 2.351 156 Y HA 0.392 4.943 4.550 0.002 0.000 0.291 156 Y C 0.597 176.488 175.900 -0.016 0.000 1.153 156 Y CA 1.281 59.370 58.100 -0.018 0.000 1.193 156 Y CB 0.963 39.416 38.460 -0.012 0.000 1.187 156 Y HN -0.002 nan 8.280 nan 0.000 0.524 157 G N 0.138 108.965 108.800 0.045 0.000 2.350 157 G HA2 0.196 4.157 3.960 0.002 0.000 0.304 157 G HA3 0.196 4.157 3.960 0.002 0.000 0.304 157 G C -2.009 172.938 174.900 0.079 0.000 1.421 157 G CA -0.720 44.352 45.100 -0.047 0.000 0.934 157 G HN 0.156 nan 8.290 nan 0.000 0.632 158 I N 1.914 122.511 120.570 0.044 0.000 2.325 158 I HA 0.366 4.537 4.170 0.002 0.000 0.291 158 I C 0.942 177.132 176.117 0.121 0.000 1.019 158 I CA 0.008 61.360 61.300 0.087 0.000 1.302 158 I CB 1.004 39.045 38.000 0.068 0.000 1.401 158 I HN 0.951 nan 8.210 nan 0.000 0.485 159 E N 3.651 123.957 120.200 0.177 0.000 3.333 159 E HA -0.321 4.030 4.350 0.002 0.000 0.342 159 E C -0.053 176.646 176.600 0.165 0.000 1.501 159 E CA 1.695 58.202 56.400 0.178 0.000 1.770 159 E CB -0.496 29.299 29.700 0.159 0.000 1.817 159 E HN 0.927 nan 8.360 nan 0.000 0.485 160 D N 0.280 120.752 120.400 0.120 0.000 2.525 160 D HA 0.056 4.697 4.640 0.002 0.000 0.229 160 D C 0.947 177.268 176.300 0.034 0.000 1.202 160 D CA 0.843 54.900 54.000 0.093 0.000 0.828 160 D CB -0.156 40.699 40.800 0.091 0.000 1.008 160 D HN 0.418 nan 8.370 nan 0.000 0.493 161 T N -4.452 110.115 114.554 0.022 0.000 3.057 161 T HA 0.273 4.625 4.350 0.002 0.000 0.254 161 T C 1.884 176.557 174.700 -0.046 0.000 1.094 161 T CA 0.596 62.696 62.100 -0.001 0.000 1.088 161 T CB -0.252 68.626 68.868 0.016 0.000 0.934 161 T HN 0.321 nan 8.240 nan 0.000 0.497 162 G N 1.583 110.322 108.800 -0.101 0.000 2.196 162 G HA2 -0.253 3.708 3.960 0.002 0.000 0.268 162 G HA3 -0.253 3.708 3.960 0.002 0.000 0.268 162 G C 0.093 174.929 174.900 -0.108 0.000 0.975 162 G CA 0.359 45.361 45.100 -0.162 0.000 0.648 162 G HN 0.683 nan 8.290 nan 0.000 0.538 163 I N 1.898 122.432 120.570 -0.060 0.000 2.452 163 I HA 0.282 4.453 4.170 0.002 0.000 0.287 163 I C 0.958 177.051 176.117 -0.040 0.000 1.079 163 I CA -0.358 60.919 61.300 -0.039 0.000 1.387 163 I CB 0.535 38.528 38.000 -0.013 0.000 1.404 163 I HN 0.062 nan 8.210 nan 0.000 0.522 164 R N 5.763 126.235 120.500 -0.046 0.000 2.407 164 R HA 0.679 5.020 4.340 0.002 0.000 0.303 164 R C -0.377 175.895 176.300 -0.047 0.000 0.981 164 R CA -0.854 55.218 56.100 -0.046 0.000 0.905 164 R CB 1.388 31.657 30.300 -0.052 0.000 1.099 164 R HN 0.645 nan 8.270 nan 0.000 0.459 165 A N 1.224 124.012 122.820 -0.054 0.000 2.462 165 A HA 0.369 4.690 4.320 0.002 0.000 0.243 165 A C 1.064 178.599 177.584 -0.081 0.000 1.076 165 A CA 0.125 52.121 52.037 -0.068 0.000 0.773 165 A CB 0.313 19.261 19.000 -0.087 0.000 1.010 165 A HN 0.927 nan 8.150 nan 0.000 0.493 166 G N 0.616 109.363 108.800 -0.088 0.000 3.324 166 G HA2 0.460 4.421 3.960 0.002 0.000 0.251 166 G HA3 0.460 4.421 3.960 0.002 0.000 0.251 166 G C -0.025 174.789 174.900 -0.142 0.000 1.072 166 G CA 0.273 45.309 45.100 -0.106 0.000 0.787 166 G HN 0.709 nan 8.290 nan 0.000 0.537 167 I N -0.444 120.041 120.570 -0.142 0.000 2.947 167 I HA 0.511 4.682 4.170 0.002 0.000 0.301 167 I C -1.447 174.569 176.117 -0.169 0.000 1.453 167 I CA -1.089 60.111 61.300 -0.167 0.000 0.984 167 I CB 2.392 40.314 38.000 -0.130 0.000 1.333 167 I HN -0.100 nan 8.210 nan 0.000 0.475 171 A N 1.157 123.910 122.820 -0.112 0.000 2.488 171 A HA 1.036 5.357 4.320 0.002 0.000 0.298 171 A C -0.358 177.069 177.584 -0.260 0.000 1.044 171 A CA -0.022 51.802 52.037 -0.354 0.000 0.693 171 A CB 1.820 20.075 19.000 -1.241 0.000 1.272 171 A HN 2.541 nan 8.150 nan 0.000 0.402 172 T N -1.267 113.323 114.554 0.061 0.000 2.906 172 T HA 0.784 5.135 4.350 0.002 0.000 0.295 172 T C -0.409 174.617 174.700 0.542 0.000 1.075 172 T CA -0.123 62.149 62.100 0.287 0.000 1.005 172 T CB 1.698 70.647 68.868 0.135 0.000 1.136 172 T HN 1.295 nan 8.240 nan 0.000 0.498 173 T N -0.595 114.182 114.554 0.371 0.000 3.317 173 T HA 0.701 5.052 4.350 0.002 0.000 0.361 173 T C 0.720 175.456 174.700 0.061 0.000 1.499 173 T CA -0.195 61.998 62.100 0.155 0.000 1.529 173 T CB -0.117 68.629 68.868 -0.204 0.000 0.997 173 T HN 1.897 nan 8.240 nan 0.000 0.624 174 G N 1.906 110.750 108.800 0.074 0.000 2.610 174 G HA2 -0.122 3.839 3.960 0.002 0.000 0.304 174 G HA3 -0.122 3.839 3.960 0.002 0.000 0.304 174 G C -0.468 174.452 174.900 0.034 0.000 1.309 174 G CA -0.707 44.411 45.100 0.030 0.000 0.906 174 G HN 0.853 nan 8.290 nan 0.000 0.521 175 K N 0.494 120.902 120.400 0.014 0.000 2.530 175 K HA 0.403 4.724 4.320 0.002 0.000 0.280 175 K C 0.972 177.584 176.600 0.020 0.000 1.004 175 K CA 0.508 56.800 56.287 0.008 0.000 1.071 175 K CB 0.003 32.504 32.500 0.001 0.000 0.876 175 K HN 1.757 nan 8.250 nan 0.000 0.487 176 A N 4.243 127.070 122.820 0.010 0.000 2.546 176 A HA 0.064 4.385 4.320 0.002 0.000 0.243 176 A C 0.469 178.071 177.584 0.030 0.000 1.063 176 A CA 0.264 52.312 52.037 0.019 0.000 0.757 176 A CB -0.217 18.772 19.000 -0.019 0.000 0.991 176 A HN 0.896 nan 8.150 nan 0.000 0.503 177 T N 1.354 115.944 114.554 0.059 0.000 2.795 177 T HA 0.248 4.599 4.350 0.002 0.000 0.314 177 T C -1.660 173.082 174.700 0.070 0.000 1.069 177 T CA -0.623 61.521 62.100 0.073 0.000 1.071 177 T CB 0.137 69.073 68.868 0.113 0.000 0.988 177 T HN 0.387 nan 8.240 nan 0.000 0.543 178 P HA -0.069 nan 4.420 nan 0.000 0.216 178 P C 1.244 178.604 177.300 0.099 0.000 1.153 178 P CA 0.763 63.907 63.100 0.073 0.000 0.858 178 P CB -0.150 31.597 31.700 0.078 0.000 0.789 179 F N 0.533 120.497 119.950 0.023 0.000 2.134 179 F HA -0.195 4.333 4.527 0.002 0.000 0.299 179 F C 2.208 178.036 175.800 0.046 0.000 1.097 179 F CA 1.662 59.681 58.000 0.032 0.000 1.264 179 F CB -0.864 38.156 39.000 0.034 0.000 1.001 179 F HN -0.103 nan 8.300 nan 0.000 0.479 180 Q N -0.068 119.732 119.800 -0.000 0.000 2.170 180 Q HA -0.212 4.129 4.340 0.002 0.000 0.203 180 Q C 2.119 178.048 176.000 -0.119 0.000 0.976 180 Q CA 1.846 57.605 55.803 -0.074 0.000 0.858 180 Q CB -0.252 28.510 28.738 0.039 0.000 0.907 180 Q HN 0.558 nan 8.270 nan 0.000 0.433 181 E N 0.460 120.610 120.200 -0.084 0.000 2.058 181 E HA -0.191 4.160 4.350 0.002 0.000 0.194 181 E C 2.033 178.572 176.600 -0.102 0.000 0.997 181 E CA 0.941 57.293 56.400 -0.080 0.000 0.801 181 E CB -0.118 29.555 29.700 -0.044 0.000 0.746 181 E HN 0.354 nan 8.360 nan 0.000 0.450 182 L N 0.612 121.737 121.223 -0.163 0.000 2.042 182 L HA -0.191 4.150 4.340 0.002 0.000 0.210 182 L C 2.526 179.279 176.870 -0.194 0.000 1.076 182 L CA 0.834 55.562 54.840 -0.187 0.000 0.749 182 L CB -0.563 41.351 42.059 -0.242 0.000 0.893 182 L HN 0.069 nan 8.230 nan 0.000 0.432 183 V N -0.316 119.416 119.914 -0.304 0.000 2.358 183 V HA -0.265 3.856 4.120 0.002 0.000 0.246 183 V C 2.436 178.604 176.094 0.125 0.000 1.047 183 V CA 1.325 63.578 62.300 -0.078 0.000 1.035 183 V CB -0.351 31.397 31.823 -0.125 0.000 0.658 183 V HN 0.234 nan 8.190 nan 0.000 0.452 184 L N -0.163 121.090 121.223 0.051 0.000 2.046 184 L HA -0.152 4.190 4.340 0.002 0.000 0.208 184 L C 2.363 179.365 176.870 0.219 0.000 1.077 184 L CA 1.837 56.763 54.840 0.142 0.000 0.747 184 L CB -0.951 41.045 42.059 -0.105 0.000 0.896 184 L HN 0.284 nan 8.230 nan 0.000 0.432 185 K N -0.952 119.510 120.400 0.103 0.000 2.026 185 K HA -0.116 4.205 4.320 0.002 0.000 0.208 185 K C 2.144 178.823 176.600 0.132 0.000 1.048 185 K CA 1.350 57.702 56.287 0.109 0.000 0.929 185 K CB -0.367 32.158 32.500 0.041 0.000 0.713 185 K HN 0.308 nan 8.250 nan 0.000 0.439 186 A N 1.572 124.465 122.820 0.122 0.000 1.902 186 A HA -0.151 4.170 4.320 0.002 0.000 0.217 186 A C 2.385 180.165 177.584 0.327 0.000 1.181 186 A CA 1.938 54.059 52.037 0.140 0.000 0.623 186 A CB -0.770 18.224 19.000 -0.010 0.000 0.818 186 A HN 0.346 nan 8.150 nan 0.000 0.443 187 A N -0.141 122.926 122.820 0.411 0.000 1.902 187 A HA 0.142 4.463 4.320 0.002 0.000 0.217 187 A C 2.523 180.191 177.584 0.140 0.000 1.181 187 A CA 2.180 54.380 52.037 0.271 0.000 0.623 187 A CB -1.063 18.039 19.000 0.169 0.000 0.818 187 A HN 1.089 nan 8.150 nan 0.000 0.443 188 A N -0.141 122.783 122.820 0.175 0.000 1.902 188 A HA -0.185 4.136 4.320 0.002 0.000 0.217 188 A C 2.253 179.879 177.584 0.070 0.000 1.181 188 A CA 1.649 53.749 52.037 0.104 0.000 0.623 188 A CB -0.463 18.671 19.000 0.223 0.000 0.818 188 A HN 0.570 nan 8.150 nan 0.000 0.443 189 R N -0.576 119.980 120.500 0.095 0.000 2.075 189 R HA -0.016 4.325 4.340 0.002 0.000 0.232 189 R C 2.482 178.815 176.300 0.054 0.000 1.126 189 R CA 1.150 57.288 56.100 0.063 0.000 0.963 189 R CB -0.461 29.873 30.300 0.057 0.000 0.858 189 R HN 0.502 nan 8.270 nan 0.000 0.435 190 A N 0.403 123.278 122.820 0.092 0.000 1.902 190 A HA -0.185 4.136 4.320 0.002 0.000 0.217 190 A C 2.194 179.787 177.584 0.015 0.000 1.181 190 A CA 1.836 53.920 52.037 0.079 0.000 0.623 190 A CB -0.610 18.495 19.000 0.174 0.000 0.818 190 A HN 0.308 nan 8.150 nan 0.000 0.443 191 S N -0.486 115.208 115.700 -0.011 0.000 2.368 191 S HA -0.084 4.387 4.470 0.002 0.000 0.225 191 S C 1.891 176.460 174.600 -0.053 0.000 1.030 191 S CA 1.400 59.560 58.200 -0.066 0.000 0.999 191 S CB -0.472 62.660 63.200 -0.113 0.000 0.844 191 S HN 0.475 nan 8.310 nan 0.000 0.459 192 L N 0.860 122.066 121.223 -0.028 0.000 2.191 192 L HA -0.006 4.335 4.340 0.002 0.000 0.212 192 L C 2.618 179.477 176.870 -0.018 0.000 1.103 192 L CA 1.113 55.940 54.840 -0.022 0.000 0.769 192 L CB -0.403 41.654 42.059 -0.004 0.000 0.908 192 L HN 0.426 nan 8.230 nan 0.000 0.438 193 A N -1.146 121.667 122.820 -0.012 0.000 2.132 193 A HA -0.029 4.292 4.320 0.002 0.000 0.213 193 A C 2.101 179.673 177.584 -0.019 0.000 1.154 193 A CA 1.316 53.347 52.037 -0.010 0.000 0.753 193 A CB -0.299 18.701 19.000 0.000 0.000 0.826 193 A HN 0.451 nan 8.150 nan 0.000 0.469 194 T N -6.894 107.642 114.554 -0.031 0.000 2.966 194 T HA 0.418 4.769 4.350 0.002 0.000 0.254 194 T C 1.454 176.117 174.700 -0.062 0.000 0.961 194 T CA 1.126 63.200 62.100 -0.042 0.000 0.915 194 T CB 0.253 69.095 68.868 -0.043 0.000 1.186 194 T HN 1.604 nan 8.240 nan 0.000 0.505 195 G N 1.200 109.955 108.800 -0.075 0.000 2.179 195 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 195 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 195 G C 0.092 174.909 174.900 -0.139 0.000 0.977 195 G CA 0.052 45.094 45.100 -0.096 0.000 0.641 195 G HN 0.769 nan 8.290 nan 0.000 0.533 196 V N 3.599 123.428 119.914 -0.142 0.000 2.555 196 V HA 0.431 4.552 4.120 0.002 0.000 0.286 196 V C -0.796 175.149 176.094 -0.249 0.000 1.044 196 V CA -0.818 61.369 62.300 -0.189 0.000 1.026 196 V CB 1.440 33.174 31.823 -0.148 0.000 0.981 196 V HN 0.284 nan 8.190 nan 0.000 0.480 197 P HA 0.315 nan 4.420 nan 0.000 0.278 197 P C -1.033 176.073 177.300 -0.323 0.000 1.266 197 P CA -0.292 62.524 63.100 -0.472 0.000 0.807 197 P CB 1.324 32.370 31.700 -1.091 0.000 1.094 198 V N 0.090 119.871 119.914 -0.222 0.000 2.513 198 V HA 0.532 4.653 4.120 0.002 0.000 0.299 198 V C 0.515 176.645 176.094 0.060 0.000 1.035 198 V CA -0.181 62.034 62.300 -0.140 0.000 0.889 198 V CB 1.458 33.095 31.823 -0.310 0.000 0.988 198 V HN 0.673 nan 8.190 nan 0.000 0.440 199 T N 2.597 117.200 114.554 0.082 0.000 2.900 199 T HA 0.723 5.074 4.350 0.002 0.000 0.295 199 T C -0.462 174.307 174.700 0.116 0.000 1.044 199 T CA -0.161 62.032 62.100 0.156 0.000 0.995 199 T CB 1.691 70.672 68.868 0.188 0.000 1.072 199 T HN 1.040 nan 8.240 nan 0.000 0.473 200 T N 0.853 115.476 114.554 0.116 0.000 2.907 200 T HA 0.531 4.882 4.350 0.002 0.000 0.292 200 T C -0.777 173.947 174.700 0.040 0.000 1.043 200 T CA -0.744 61.431 62.100 0.125 0.000 1.003 200 T CB 1.224 70.200 68.868 0.180 0.000 1.084 200 T HN 0.771 nan 8.240 nan 0.000 0.483 201 H N 1.474 120.543 119.070 -0.002 0.000 2.527 201 H HA 0.592 5.149 4.556 0.002 0.000 0.321 201 H C 0.253 175.645 175.328 0.108 0.000 1.087 201 H CA -0.105 55.939 56.048 -0.008 0.000 1.337 201 H CB 0.842 30.760 29.762 0.259 0.000 1.440 201 H HN 1.001 nan 8.280 nan 0.000 0.490 202 T N 1.819 116.371 114.554 -0.004 0.000 2.916 202 T HA 0.668 5.019 4.350 0.002 0.000 0.292 202 T C -0.424 174.340 174.700 0.106 0.000 1.064 202 T CA -0.875 61.317 62.100 0.153 0.000 1.011 202 T CB 1.574 70.504 68.868 0.103 0.000 1.152 202 T HN 0.711 nan 8.240 nan 0.000 0.510 203 A N 0.869 123.786 122.820 0.162 0.000 2.444 203 A HA 0.713 5.034 4.320 0.002 0.000 0.332 203 A C 1.507 179.097 177.584 0.009 0.000 1.430 203 A CA -0.320 51.767 52.037 0.083 0.000 0.975 203 A CB -0.542 18.510 19.000 0.088 0.000 1.147 203 A HN 1.322 nan 8.150 nan 0.000 0.524 204 A N 1.655 124.471 122.820 -0.006 0.000 2.070 204 A HA -0.030 4.292 4.320 0.002 0.000 0.220 204 A C 2.022 179.462 177.584 -0.240 0.000 1.159 204 A CA 2.056 54.049 52.037 -0.072 0.000 0.656 204 A CB -0.189 18.834 19.000 0.039 0.000 0.800 204 A HN 0.655 nan 8.150 nan 0.000 0.453 205 S N -0.489 115.127 115.700 -0.139 0.000 2.562 205 S HA 0.005 4.476 4.470 0.002 0.000 0.221 205 S C 1.385 175.899 174.600 -0.144 0.000 0.975 205 S CA 0.338 58.453 58.200 -0.143 0.000 0.918 205 S CB 0.025 63.181 63.200 -0.073 0.000 0.772 205 S HN 0.687 nan 8.310 nan 0.000 0.531 206 Q N 0.347 120.067 119.800 -0.133 0.000 2.219 206 Q HA 0.285 4.627 4.340 0.002 0.000 0.209 206 Q C -0.278 175.633 176.000 -0.149 0.000 0.854 206 Q CA -0.205 55.534 55.803 -0.106 0.000 0.960 206 Q CB 0.320 29.030 28.738 -0.046 0.000 1.116 206 Q HN 0.337 nan 8.270 nan 0.000 0.500 207 R N 1.165 121.477 120.500 -0.312 0.000 3.627 207 R HA -0.190 4.151 4.340 0.002 0.000 0.281 207 R C -0.126 176.148 176.300 -0.043 0.000 1.140 207 R CA 0.505 56.342 56.100 -0.438 0.000 0.761 207 R CB -1.226 28.883 30.300 -0.319 0.000 1.181 207 R HN 0.315 nan 8.270 nan 0.000 0.472 208 D N -0.403 119.997 120.400 0.000 0.000 2.190 208 D HA -0.140 4.501 4.640 0.002 0.000 0.200 208 D C 1.968 178.310 176.300 0.071 0.000 0.992 208 D CA 1.765 55.797 54.000 0.053 0.000 0.854 208 D CB -0.346 40.502 40.800 0.081 0.000 0.936 208 D HN 0.628 nan 8.370 nan 0.000 0.462 209 G N 0.554 109.450 108.800 0.160 0.000 2.485 209 G HA2 -0.296 3.665 3.960 0.002 0.000 0.221 209 G HA3 -0.296 3.665 3.960 0.002 0.000 0.221 209 G C 1.505 176.367 174.900 -0.064 0.000 1.115 209 G CA 0.706 45.828 45.100 0.036 0.000 0.751 209 G HN 0.324 nan 8.290 nan 0.000 0.567 210 E N -0.501 119.728 120.200 0.049 0.000 2.047 210 E HA -0.132 4.219 4.350 0.002 0.000 0.191 210 E C 2.437 179.006 176.600 -0.052 0.000 0.987 210 E CA 0.927 57.324 56.400 -0.005 0.000 0.799 210 E CB -0.145 29.600 29.700 0.074 0.000 0.752 210 E HN 0.527 nan 8.360 nan 0.000 0.449 211 Q N 0.603 120.375 119.800 -0.046 0.000 2.123 211 Q HA -0.191 4.150 4.340 0.002 0.000 0.199 211 Q C 2.100 177.998 176.000 -0.170 0.000 0.966 211 Q CA 1.086 56.841 55.803 -0.080 0.000 0.845 211 Q CB 0.166 28.869 28.738 -0.058 0.000 0.907 211 Q HN 0.333 nan 8.270 nan 0.000 0.439 212 Q N -0.137 119.536 119.800 -0.212 0.000 2.061 212 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 212 Q C 2.096 177.784 176.000 -0.520 0.000 0.984 212 Q CA 1.512 57.045 55.803 -0.451 0.000 0.846 212 Q CB -0.239 28.329 28.738 -0.283 0.000 0.902 212 Q HN 0.427 nan 8.270 nan 0.000 0.421 213 A N 1.317 123.991 122.820 -0.243 0.000 1.883 213 A HA -0.204 4.118 4.320 0.002 0.000 0.217 213 A C 2.355 179.964 177.584 0.041 0.000 1.186 213 A CA 1.828 53.816 52.037 -0.082 0.000 0.624 213 A CB -1.016 17.772 19.000 -0.354 0.000 0.822 213 A HN 0.424 nan 8.150 nan 0.000 0.444 214 A N -0.177 122.619 122.820 -0.040 0.000 1.883 214 A HA -0.148 4.173 4.320 0.002 0.000 0.217 214 A C 2.155 179.730 177.584 -0.014 0.000 1.186 214 A CA 1.742 53.777 52.037 -0.004 0.000 0.624 214 A CB -0.667 18.318 19.000 -0.025 0.000 0.822 214 A HN 0.521 nan 8.150 nan 0.000 0.444 215 I N -1.680 118.819 120.570 -0.119 0.000 2.202 215 I HA -0.224 3.947 4.170 0.002 0.000 0.242 215 I C 2.253 178.362 176.117 -0.013 0.000 1.091 215 I CA 1.190 62.415 61.300 -0.126 0.000 1.368 215 I CB -0.429 37.426 38.000 -0.241 0.000 1.058 215 I HN 0.281 nan 8.210 nan 0.000 0.410 216 F N 1.326 121.318 119.950 0.069 0.000 2.091 216 F HA -0.235 4.293 4.527 0.002 0.000 0.299 216 F C 2.549 178.402 175.800 0.087 0.000 1.103 216 F CA 1.418 59.473 58.000 0.092 0.000 1.228 216 F CB -1.088 38.003 39.000 0.151 0.000 0.984 216 F HN 0.134 nan 8.300 nan 0.000 0.477 217 E N -0.225 120.148 120.200 0.287 0.000 2.150 217 E HA -0.157 4.194 4.350 0.002 0.000 0.193 217 E C 2.305 178.975 176.600 0.117 0.000 0.985 217 E CA 1.321 57.831 56.400 0.183 0.000 0.814 217 E CB -0.288 29.514 29.700 0.170 0.000 0.752 217 E HN 0.412 nan 8.360 nan 0.000 0.466 218 S N 0.950 116.709 115.700 0.098 0.000 2.442 218 S HA -0.138 4.333 4.470 0.002 0.000 0.236 218 S C 1.610 176.251 174.600 0.069 0.000 1.007 218 S CA 0.856 59.095 58.200 0.065 0.000 0.965 218 S CB -0.004 63.220 63.200 0.041 0.000 0.773 218 S HN 0.125 nan 8.310 nan 0.000 0.504 219 E N 0.648 120.907 120.200 0.099 0.000 2.479 219 E HA 0.209 4.560 4.350 0.002 0.000 0.193 219 E C 1.398 178.044 176.600 0.076 0.000 1.049 219 E CA 0.547 57.002 56.400 0.092 0.000 0.870 219 E CB 0.052 29.831 29.700 0.130 0.000 0.944 219 E HN 0.724 nan 8.360 nan 0.000 0.492 220 G N 1.825 110.671 108.800 0.077 0.000 2.143 220 G HA2 -0.284 3.677 3.960 0.002 0.000 0.249 220 G HA3 -0.284 3.677 3.960 0.002 0.000 0.249 220 G C 0.121 175.046 174.900 0.042 0.000 0.981 220 G CA 0.383 45.514 45.100 0.052 0.000 0.665 220 G HN 0.251 nan 8.290 nan 0.000 0.528 221 L N 1.928 123.191 121.223 0.067 0.000 2.455 221 L HA 0.635 4.976 4.340 0.002 0.000 0.272 221 L C 1.004 177.868 176.870 -0.010 0.000 1.174 221 L CA 0.439 55.292 54.840 0.022 0.000 0.869 221 L CB 1.189 43.263 42.059 0.025 0.000 1.130 221 L HN 0.376 nan 8.230 nan 0.000 0.474 222 S N 6.007 121.672 115.700 -0.059 0.000 2.531 222 S HA 0.291 4.762 4.470 0.002 0.000 0.279 222 S C -1.562 172.929 174.600 -0.182 0.000 1.305 222 S CA -0.945 57.194 58.200 -0.101 0.000 1.058 222 S CB 0.765 63.912 63.200 -0.089 0.000 0.899 222 S HN 0.637 nan 8.310 nan 0.000 0.493 223 P HA -0.121 nan 4.420 nan 0.000 0.218 223 P C 1.515 178.579 177.300 -0.393 0.000 1.146 223 P CA 1.252 63.891 63.100 -0.768 0.000 0.813 223 P CB -0.096 30.847 31.700 -1.261 0.000 0.778 224 S N -1.224 114.347 115.700 -0.214 0.000 2.500 224 S HA -0.097 4.374 4.470 0.002 0.000 0.239 224 S C 1.480 176.089 174.600 0.014 0.000 0.989 224 S CA 0.729 58.884 58.200 -0.075 0.000 0.951 224 S CB -0.655 62.510 63.200 -0.059 0.000 0.759 224 S HN 0.018 nan 8.310 nan 0.000 0.523 225 R N 0.679 121.158 120.500 -0.036 0.000 2.507 225 R HA 0.470 4.811 4.340 0.002 0.000 0.298 225 R C -0.787 175.531 176.300 0.030 0.000 0.999 225 R CA -0.104 55.967 56.100 -0.047 0.000 1.082 225 R CB 0.152 30.370 30.300 -0.137 0.000 1.246 225 R HN 0.359 nan 8.270 nan 0.000 0.553 226 V N 0.640 120.658 119.914 0.173 0.000 2.577 226 V HA 0.260 4.381 4.120 0.002 0.000 0.303 226 V C -0.544 175.713 176.094 0.271 0.000 1.042 226 V CA -1.282 61.130 62.300 0.187 0.000 0.872 226 V CB 2.579 34.483 31.823 0.134 0.000 0.998 226 V HN 0.191 nan 8.190 nan 0.000 0.423 227 C N 7.077 126.499 119.300 0.204 0.000 2.281 227 C HA 0.587 5.048 4.460 0.002 0.000 0.325 227 C C -0.015 175.000 174.990 0.041 0.000 1.282 227 C CA -0.659 58.326 59.018 -0.055 0.000 1.640 227 C CB -0.397 27.126 27.740 -0.363 0.000 2.288 227 C HN 0.712 nan 8.230 nan 0.000 0.507 228 I N 6.861 127.440 120.570 0.014 0.000 2.294 228 I HA 0.269 4.440 4.170 0.002 0.000 0.295 228 I C 1.212 177.297 176.117 -0.053 0.000 1.098 228 I CA 0.617 61.913 61.300 -0.007 0.000 1.277 228 I CB -0.098 37.854 38.000 -0.080 0.000 1.434 228 I HN 0.911 nan 8.210 nan 0.000 0.498 229 G N 4.646 113.399 108.800 -0.079 0.000 2.528 229 G HA2 0.299 4.260 3.960 0.002 0.000 0.289 229 G HA3 0.299 4.260 3.960 0.002 0.000 0.289 229 G C 0.236 175.001 174.900 -0.226 0.000 1.192 229 G CA -0.210 44.771 45.100 -0.199 0.000 0.921 229 G HN 0.774 nan 8.290 nan 0.000 0.512 230 H N -0.860 118.108 119.070 -0.171 0.000 2.776 230 H HA -0.148 4.410 4.556 0.002 0.000 0.300 230 H C 1.775 177.043 175.328 -0.099 0.000 1.161 230 H CA 0.482 56.405 56.048 -0.209 0.000 1.147 230 H CB -1.805 27.779 29.762 -0.296 0.000 1.366 230 H HN 0.336 nan 8.280 nan 0.000 0.397 231 S N 0.041 115.765 115.700 0.039 0.000 2.522 231 S HA -0.070 4.401 4.470 0.002 0.000 0.227 231 S C 1.639 176.283 174.600 0.072 0.000 0.986 231 S CA 0.687 58.934 58.200 0.079 0.000 0.929 231 S CB 0.155 63.372 63.200 0.028 0.000 0.769 231 S HN 0.663 nan 8.310 nan 0.000 0.529 232 D N 0.729 121.150 120.400 0.035 0.000 2.363 232 D HA -0.060 4.581 4.640 0.002 0.000 0.226 232 D C 0.735 177.054 176.300 0.032 0.000 1.020 232 D CA 0.352 54.373 54.000 0.036 0.000 0.892 232 D CB -0.217 40.601 40.800 0.030 0.000 0.900 232 D HN 0.203 nan 8.370 nan 0.000 0.531 233 D N -0.058 120.355 120.400 0.022 0.000 2.349 233 D HA -0.022 4.619 4.640 0.002 0.000 0.224 233 D C 0.022 176.332 176.300 0.017 0.000 1.029 233 D CA 0.478 54.484 54.000 0.010 0.000 0.879 233 D CB 0.323 41.115 40.800 -0.014 0.000 0.906 233 D HN 0.064 nan 8.370 nan 0.000 0.528 234 T N -1.360 113.216 114.554 0.037 0.000 2.940 234 T HA 0.206 4.557 4.350 0.002 0.000 0.288 234 T C 0.018 174.745 174.700 0.044 0.000 1.033 234 T CA -0.785 61.331 62.100 0.027 0.000 1.033 234 T CB 1.294 70.175 68.868 0.022 0.000 1.079 234 T HN -0.176 nan 8.240 nan 0.000 0.496 235 D N 1.417 121.835 120.400 0.031 0.000 2.363 235 D HA 0.102 4.743 4.640 0.002 0.000 0.214 235 D C -0.284 176.044 176.300 0.046 0.000 1.093 235 D CA -0.020 54.003 54.000 0.037 0.000 0.837 235 D CB 0.385 41.200 40.800 0.024 0.000 0.948 235 D HN 0.476 nan 8.370 nan 0.000 0.507 236 D N 1.658 122.093 120.400 0.058 0.000 2.453 236 D HA 0.004 4.645 4.640 0.002 0.000 0.223 236 D C 1.221 177.592 176.300 0.119 0.000 1.183 236 D CA -0.395 53.650 54.000 0.075 0.000 0.933 236 D CB 0.811 41.646 40.800 0.058 0.000 1.038 236 D HN -0.086 nan 8.370 nan 0.000 0.513 237 L N 3.780 125.054 121.223 0.084 0.000 2.083 237 L HA -0.148 4.193 4.340 0.002 0.000 0.209 237 L C 2.195 179.105 176.870 0.066 0.000 1.083 237 L CA 2.066 56.950 54.840 0.073 0.000 0.752 237 L CB -0.762 41.333 42.059 0.060 0.000 0.899 237 L HN 0.449 nan 8.230 nan 0.000 0.433 238 S N -1.483 114.261 115.700 0.074 0.000 2.400 238 S HA -0.308 4.163 4.470 0.002 0.000 0.232 238 S C 2.123 176.766 174.600 0.070 0.000 1.025 238 S CA 1.266 59.504 58.200 0.063 0.000 0.993 238 S CB -1.254 61.984 63.200 0.063 0.000 0.808 238 S HN 0.634 nan 8.310 nan 0.000 0.478 239 Y N 2.531 122.820 120.300 -0.018 0.000 2.145 239 Y HA 0.024 4.575 4.550 0.001 0.000 0.286 239 Y C 1.945 177.815 175.900 -0.051 0.000 1.145 239 Y CA 1.364 59.445 58.100 -0.031 0.000 1.148 239 Y CB -0.515 37.930 38.460 -0.026 0.000 0.981 239 Y HN 0.229 nan 8.280 nan 0.000 0.507 240 L N -0.200 120.901 121.223 -0.204 0.000 2.005 240 L HA -0.203 4.138 4.340 0.002 0.000 0.207 240 L C 2.666 179.359 176.870 -0.295 0.000 1.072 240 L CA 2.044 56.703 54.840 -0.302 0.000 0.744 240 L CB -1.394 40.600 42.059 -0.107 0.000 0.895 240 L HN 0.382 nan 8.230 nan 0.000 0.433 241 T N -2.056 112.382 114.554 -0.194 0.000 2.788 241 T HA -0.160 4.191 4.350 0.002 0.000 0.268 241 T C 1.952 176.482 174.700 -0.283 0.000 1.044 241 T CA 1.046 62.989 62.100 -0.263 0.000 1.139 241 T CB -0.431 68.424 68.868 -0.022 0.000 0.867 241 T HN 0.318 nan 8.240 nan 0.000 0.454 242 A N 1.594 124.314 122.820 -0.167 0.000 1.902 242 A HA 0.162 4.483 4.320 0.002 0.000 0.217 242 A C 2.472 179.970 177.584 -0.144 0.000 1.181 242 A CA 1.326 53.295 52.037 -0.113 0.000 0.623 242 A CB -0.895 18.072 19.000 -0.055 0.000 0.818 242 A HN 0.541 nan 8.150 nan 0.000 0.443 243 L N -0.883 120.197 121.223 -0.238 0.000 2.027 243 L HA -0.179 4.162 4.340 0.002 0.000 0.206 243 L C 3.134 179.945 176.870 -0.099 0.000 1.074 243 L CA 1.048 55.778 54.840 -0.184 0.000 0.745 243 L CB -0.553 41.283 42.059 -0.371 0.000 0.898 243 L HN 0.440 nan 8.230 nan 0.000 0.433 244 A N 0.063 122.692 122.820 -0.318 0.000 1.908 244 A HA -0.214 4.107 4.320 0.002 0.000 0.218 244 A C 2.487 179.838 177.584 -0.389 0.000 1.181 244 A CA 1.799 53.553 52.037 -0.471 0.000 0.627 244 A CB -0.748 17.640 19.000 -1.019 0.000 0.818 244 A HN 0.421 nan 8.150 nan 0.000 0.445 245 A N -0.417 122.189 122.820 -0.357 0.000 2.019 245 A HA -0.138 4.183 4.320 0.002 0.000 0.219 245 A C 2.131 179.735 177.584 0.033 0.000 1.164 245 A CA 1.450 53.480 52.037 -0.012 0.000 0.644 245 A CB -0.393 18.636 19.000 0.049 0.000 0.805 245 A HN 0.560 nan 8.150 nan 0.000 0.449 246 R N -1.650 118.864 120.500 0.023 0.000 2.299 246 R HA 0.194 4.535 4.340 0.002 0.000 0.197 246 R C 1.314 177.581 176.300 -0.055 0.000 0.971 246 R CA 0.579 56.713 56.100 0.057 0.000 1.030 246 R CB -0.032 30.390 30.300 0.203 0.000 0.932 246 R HN 0.677 nan 8.270 nan 0.000 0.477 247 G N -0.507 108.255 108.800 -0.064 0.000 2.176 247 G HA2 -0.282 3.679 3.960 0.002 0.000 0.232 247 G HA3 -0.282 3.679 3.960 0.002 0.000 0.232 247 G C -0.222 174.546 174.900 -0.220 0.000 0.986 247 G CA -0.498 44.522 45.100 -0.134 0.000 0.643 247 G HN 0.224 nan 8.290 nan 0.000 0.522 248 Y N 0.799 121.066 120.300 -0.055 0.000 2.480 248 Y HA 0.464 5.015 4.550 0.002 0.000 0.338 248 Y C 1.368 177.209 175.900 -0.098 0.000 1.220 248 Y CA -0.520 57.543 58.100 -0.061 0.000 1.430 248 Y CB 0.482 38.900 38.460 -0.070 0.000 1.311 248 Y HN 0.019 nan 8.280 nan 0.000 0.575 249 L N 4.522 125.764 121.223 0.033 0.000 2.395 249 L HA 0.193 4.534 4.340 0.002 0.000 0.269 249 L C -0.191 176.621 176.870 -0.098 0.000 1.133 249 L CA -0.246 54.529 54.840 -0.110 0.000 0.812 249 L CB 0.657 42.508 42.059 -0.347 0.000 1.125 249 L HN 0.501 nan 8.230 nan 0.000 0.452 250 I N 2.066 122.559 120.570 -0.128 0.000 2.382 250 I HA 0.261 4.432 4.170 0.002 0.000 0.285 250 I C 0.708 176.756 176.117 -0.116 0.000 1.007 250 I CA -0.370 60.862 61.300 -0.113 0.000 1.142 250 I CB 1.220 39.155 38.000 -0.107 0.000 1.289 250 I HN 0.564 nan 8.210 nan 0.000 0.453 251 G N 7.486 116.220 108.800 -0.110 0.000 2.448 251 G HA2 0.495 4.456 3.960 0.002 0.000 0.309 251 G HA3 0.495 4.456 3.960 0.002 0.000 0.309 251 G C -0.107 174.758 174.900 -0.059 0.000 1.027 251 G CA -0.373 44.668 45.100 -0.099 0.000 1.104 251 G HN 0.548 nan 8.290 nan 0.000 0.428 252 L N 3.334 124.536 121.223 -0.036 0.000 2.352 252 L HA 0.288 4.630 4.340 0.002 0.000 0.272 252 L C 0.047 176.917 176.870 -0.001 0.000 1.109 252 L CA -0.571 54.266 54.840 -0.004 0.000 0.952 252 L CB 0.761 42.834 42.059 0.023 0.000 1.314 252 L HN 0.668 nan 8.230 nan 0.000 0.427 253 D N -0.690 119.686 120.400 -0.039 0.000 2.527 253 D HA -0.001 4.640 4.640 0.002 0.000 0.224 253 D C 0.591 176.798 176.300 -0.156 0.000 1.217 253 D CA -0.125 53.837 54.000 -0.063 0.000 0.819 253 D CB 0.432 41.162 40.800 -0.116 0.000 1.061 253 D HN 0.352 nan 8.370 nan 0.000 0.515 254 Q N 0.653 120.319 119.800 -0.222 0.000 2.182 254 Q HA 0.253 4.594 4.340 0.002 0.000 0.305 254 Q C 0.894 176.843 176.000 -0.085 0.000 0.880 254 Q CA -0.334 55.179 55.803 -0.483 0.000 1.131 254 Q CB 0.864 28.971 28.738 -1.051 0.000 1.237 254 Q HN 0.127 nan 8.270 nan 0.000 0.447 255 I N 1.767 122.396 120.570 0.098 0.000 2.194 255 I HA -0.189 3.982 4.170 0.002 0.000 0.246 255 I C -0.596 175.689 176.117 0.280 0.000 1.093 255 I CA 1.442 62.896 61.300 0.257 0.000 1.355 255 I CB -2.013 36.208 38.000 0.369 0.000 1.046 255 I HN 0.217 nan 8.210 nan 0.000 0.413 256 P HA -0.060 nan 4.420 nan 0.000 0.249 256 P C 0.330 177.688 177.300 0.098 0.000 1.229 256 P CA 0.130 62.991 63.100 -0.398 0.000 0.788 256 P CB -0.243 30.836 31.700 -1.036 0.000 1.072 257 F N 1.426 121.388 119.950 0.020 0.000 2.506 257 F HA 0.313 4.840 4.527 0.001 0.000 0.369 257 F C 1.215 177.048 175.800 0.055 0.000 1.114 257 F CA 0.308 58.345 58.000 0.062 0.000 1.121 257 F CB -0.259 38.765 39.000 0.040 0.000 1.104 257 F HN -0.132 nan 8.300 nan 0.000 0.564 258 S N 1.899 117.689 115.700 0.150 0.000 2.543 258 S HA 0.690 5.161 4.470 0.002 0.000 0.273 258 S C -0.070 174.566 174.600 0.059 0.000 1.152 258 S CA -0.208 58.060 58.200 0.114 0.000 0.910 258 S CB 1.291 64.570 63.200 0.131 0.000 1.105 258 S HN 0.623 nan 8.310 nan 0.000 0.465 259 A N 4.487 127.337 122.820 0.051 0.000 2.460 259 A HA 0.444 4.765 4.320 0.002 0.000 0.258 259 A C 0.447 178.052 177.584 0.034 0.000 1.300 259 A CA -0.290 51.767 52.037 0.033 0.000 0.913 259 A CB -0.532 18.485 19.000 0.028 0.000 1.031 259 A HN 0.795 nan 8.150 nan 0.000 0.512 260 I N 0.510 121.106 120.570 0.044 0.000 2.742 260 I HA 0.169 4.340 4.170 0.002 0.000 0.287 260 I C 1.534 177.674 176.117 0.038 0.000 1.186 260 I CA 1.678 63.002 61.300 0.039 0.000 1.417 260 I CB 0.386 38.413 38.000 0.044 0.000 1.377 260 I HN 0.508 nan 8.210 nan 0.000 0.556 261 G N 5.493 114.311 108.800 0.029 0.000 2.194 261 G HA2 -0.246 3.715 3.960 0.002 0.000 0.236 261 G HA3 -0.246 3.715 3.960 0.002 0.000 0.236 261 G C 0.356 175.268 174.900 0.019 0.000 0.987 261 G CA 0.199 45.315 45.100 0.026 0.000 0.635 261 G HN 0.753 nan 8.290 nan 0.000 0.520 262 L N -3.655 117.579 121.223 0.018 0.000 3.293 262 L HA 0.700 5.041 4.340 0.002 0.000 0.345 262 L C 0.905 177.782 176.870 0.011 0.000 1.311 262 L CA -0.198 54.649 54.840 0.011 0.000 0.846 262 L CB 0.202 42.266 42.059 0.008 0.000 1.293 262 L HN -0.057 nan 8.230 nan 0.000 0.601 263 E N 1.120 121.328 120.200 0.013 0.000 2.265 263 E HA -0.164 4.187 4.350 0.002 0.000 0.196 263 E C 0.562 177.168 176.600 0.010 0.000 0.996 263 E CA 1.811 58.220 56.400 0.014 0.000 0.832 263 E CB -0.087 29.622 29.700 0.014 0.000 0.756 263 E HN 0.756 nan 8.360 nan 0.000 0.491 264 D N -0.305 120.098 120.400 0.005 0.000 2.340 264 D HA -0.051 4.590 4.640 0.002 0.000 0.220 264 D C 0.166 176.464 176.300 -0.003 0.000 1.039 264 D CA 0.027 54.028 54.000 0.001 0.000 0.866 264 D CB -0.099 40.700 40.800 -0.001 0.000 0.913 264 D HN -0.054 nan 8.370 nan 0.000 0.523 265 N N 1.169 119.868 118.700 -0.001 0.000 2.439 265 N HA 0.193 4.935 4.740 0.002 0.000 0.243 265 N C 0.946 176.457 175.510 0.002 0.000 1.088 265 N CA -0.125 52.921 53.050 -0.007 0.000 0.940 265 N CB 0.974 39.457 38.487 -0.008 0.000 1.180 265 N HN 0.046 nan 8.380 nan 0.000 0.505 266 A N 3.179 125.996 122.820 -0.004 0.000 1.883 266 A HA -0.195 4.126 4.320 0.002 0.000 0.217 266 A C 2.180 179.782 177.584 0.029 0.000 1.186 266 A CA 2.188 54.228 52.037 0.007 0.000 0.624 266 A CB -0.831 18.165 19.000 -0.007 0.000 0.822 266 A HN 0.764 nan 8.150 nan 0.000 0.444 267 S N 0.158 115.863 115.700 0.009 0.000 2.368 267 S HA 0.041 4.512 4.470 0.002 0.000 0.225 267 S C 2.094 176.804 174.600 0.182 0.000 1.030 267 S CA 1.367 59.601 58.200 0.057 0.000 0.999 267 S CB -0.697 62.404 63.200 -0.165 0.000 0.844 267 S HN 0.906 nan 8.310 nan 0.000 0.459 268 A N 1.400 124.270 122.820 0.084 0.000 1.897 268 A HA 0.055 4.377 4.320 0.002 0.000 0.215 268 A C 2.421 180.038 177.584 0.054 0.000 1.181 268 A CA 1.660 53.736 52.037 0.065 0.000 0.620 268 A CB -1.292 17.716 19.000 0.014 0.000 0.821 268 A HN 0.555 nan 8.150 nan 0.000 0.443 269 S N -0.363 115.367 115.700 0.050 0.000 2.368 269 S HA -0.044 4.427 4.470 0.002 0.000 0.225 269 S C 2.186 176.822 174.600 0.060 0.000 1.030 269 S CA 1.519 59.747 58.200 0.046 0.000 0.999 269 S CB -0.454 62.767 63.200 0.035 0.000 0.844 269 S HN 0.782 nan 8.310 nan 0.000 0.459 270 A N 1.139 124.008 122.820 0.081 0.000 1.902 270 A HA -0.033 4.288 4.320 0.002 0.000 0.217 270 A C 2.157 179.782 177.584 0.069 0.000 1.181 270 A CA 1.740 53.829 52.037 0.087 0.000 0.623 270 A CB -0.815 18.265 19.000 0.134 0.000 0.818 270 A HN 0.578 nan 8.150 nan 0.000 0.443 271 L N -0.969 120.287 121.223 0.055 0.000 2.095 271 L HA 0.079 4.420 4.340 0.002 0.000 0.204 271 L C 2.007 178.936 176.870 0.097 0.000 1.080 271 L CA 1.655 56.487 54.840 -0.014 0.000 0.759 271 L CB -0.199 41.766 42.059 -0.158 0.000 0.914 271 L HN 0.349 nan 8.230 nan 0.000 0.439 272 L N -0.976 120.290 121.223 0.071 0.000 2.463 272 L HA 0.423 4.764 4.340 0.002 0.000 0.219 272 L C 1.197 178.162 176.870 0.158 0.000 1.088 272 L CA 0.189 55.098 54.840 0.116 0.000 0.849 272 L CB -0.622 41.424 42.059 -0.022 0.000 1.012 272 L HN 0.437 nan 8.230 nan 0.000 0.468 273 G N 1.613 110.472 108.800 0.099 0.000 2.782 273 G HA2 -0.283 3.678 3.960 0.002 0.000 0.228 273 G HA3 -0.283 3.678 3.960 0.002 0.000 0.228 273 G C -0.057 174.882 174.900 0.066 0.000 1.372 273 G CA -0.008 45.139 45.100 0.077 0.000 0.862 273 G HN 0.305 nan 8.290 nan 0.000 0.547 274 I N -2.720 117.880 120.570 0.051 0.000 4.009 274 I HA 0.535 4.706 4.170 0.002 0.000 0.331 274 I C 0.810 176.949 176.117 0.037 0.000 1.462 274 I CA -0.759 60.565 61.300 0.041 0.000 1.117 274 I CB 0.361 38.378 38.000 0.029 0.000 1.091 274 I HN 0.447 nan 8.210 nan 0.000 0.410 275 R N 1.729 122.256 120.500 0.045 0.000 2.459 275 R HA 0.550 4.892 4.340 0.002 0.000 0.281 275 R C 0.617 176.943 176.300 0.043 0.000 1.050 275 R CA -0.024 56.097 56.100 0.034 0.000 1.055 275 R CB 0.992 31.313 30.300 0.036 0.000 1.045 275 R HN 0.525 nan 8.270 nan 0.000 0.495 276 S N 2.489 118.190 115.700 0.001 0.000 2.600 276 S HA 0.018 4.489 4.470 0.002 0.000 0.265 276 S C 1.326 175.930 174.600 0.007 0.000 1.325 276 S CA -0.843 57.339 58.200 -0.029 0.000 1.002 276 S CB 0.472 63.575 63.200 -0.161 0.000 0.921 276 S HN 0.917 nan 8.310 nan 0.000 0.554 277 W N 1.046 122.347 121.300 0.002 0.000 2.374 277 W HA -0.133 4.530 4.660 0.004 0.000 0.288 277 W C 1.064 177.544 176.519 -0.065 0.000 1.218 277 W CA 1.037 58.394 57.345 0.020 0.000 1.245 277 W CB -1.073 28.442 29.460 0.091 0.000 1.126 277 W HN 0.650 nan 8.180 nan 0.000 0.545 278 Q N 1.254 120.489 119.800 -0.941 0.000 2.079 278 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 278 Q C 2.384 178.195 176.000 -0.315 0.000 0.974 278 Q CA 3.239 58.405 55.803 -1.061 0.000 0.840 278 Q CB -0.924 27.171 28.738 -1.072 0.000 0.898 278 Q HN 0.138 nan 8.270 nan 0.000 0.430 279 T N 0.441 114.888 114.554 -0.179 0.000 2.708 279 T HA -0.138 4.213 4.350 0.002 0.000 0.266 279 T C 1.674 176.389 174.700 0.024 0.000 1.037 279 T CA 1.332 63.408 62.100 -0.040 0.000 1.146 279 T CB -0.142 68.709 68.868 -0.028 0.000 0.865 279 T HN 0.232 nan 8.240 nan 0.000 0.435 280 R N 1.021 121.550 120.500 0.048 0.000 2.083 280 R HA -0.008 4.333 4.340 0.002 0.000 0.237 280 R C 2.846 179.224 176.300 0.130 0.000 1.137 280 R CA 1.410 57.570 56.100 0.099 0.000 0.951 280 R CB -0.567 29.819 30.300 0.143 0.000 0.851 280 R HN 0.362 nan 8.270 nan 0.000 0.434 281 A N 1.158 124.074 122.820 0.161 0.000 1.972 281 A HA -0.119 4.202 4.320 0.002 0.000 0.219 281 A C 2.146 179.880 177.584 0.250 0.000 1.169 281 A CA 1.158 53.332 52.037 0.228 0.000 0.635 281 A CB -0.508 18.649 19.000 0.261 0.000 0.810 281 A HN 0.201 nan 8.150 nan 0.000 0.446 282 L N -0.528 120.829 121.223 0.224 0.000 2.362 282 L HA -0.126 4.215 4.340 0.002 0.000 0.219 282 L C 2.244 179.189 176.870 0.125 0.000 1.134 282 L CA 0.455 55.415 54.840 0.201 0.000 0.807 282 L CB -0.392 41.766 42.059 0.163 0.000 0.927 282 L HN 0.391 nan 8.230 nan 0.000 0.447 283 L N -0.590 120.698 121.223 0.108 0.000 2.131 283 L HA -0.224 4.117 4.340 0.002 0.000 0.210 283 L C 2.389 179.308 176.870 0.082 0.000 1.092 283 L CA 1.185 56.075 54.840 0.084 0.000 0.759 283 L CB -0.403 41.699 42.059 0.073 0.000 0.903 283 L HN 0.242 nan 8.230 nan 0.000 0.435 284 I N 0.123 120.751 120.570 0.097 0.000 2.127 284 I HA -0.351 3.820 4.170 0.002 0.000 0.241 284 I C 2.705 178.868 176.117 0.076 0.000 1.075 284 I CA 1.566 62.917 61.300 0.085 0.000 1.334 284 I CB -0.379 37.682 38.000 0.102 0.000 1.040 284 I HN 0.216 nan 8.210 nan 0.000 0.405 285 K N 1.335 121.786 120.400 0.085 0.000 2.063 285 K HA -0.217 4.104 4.320 0.002 0.000 0.208 285 K C 2.197 178.827 176.600 0.050 0.000 1.048 285 K CA 1.604 57.924 56.287 0.056 0.000 0.928 285 K CB -0.173 32.353 32.500 0.044 0.000 0.713 285 K HN 0.315 nan 8.250 nan 0.000 0.442 286 A N 1.198 124.054 122.820 0.061 0.000 1.883 286 A HA -0.153 4.169 4.320 0.002 0.000 0.217 286 A C 2.136 179.765 177.584 0.075 0.000 1.186 286 A CA 1.564 53.637 52.037 0.060 0.000 0.624 286 A CB -0.689 18.348 19.000 0.062 0.000 0.822 286 A HN 0.348 nan 8.150 nan 0.000 0.444 287 L N -0.732 120.542 121.223 0.086 0.000 2.093 287 L HA -0.135 4.206 4.340 0.002 0.000 0.208 287 L C 2.463 179.404 176.870 0.120 0.000 1.085 287 L CA 0.916 55.834 54.840 0.130 0.000 0.755 287 L CB -0.472 41.650 42.059 0.105 0.000 0.904 287 L HN 0.384 nan 8.230 nan 0.000 0.435 288 I N 0.012 120.623 120.570 0.068 0.000 2.163 288 I HA -0.326 3.845 4.170 0.002 0.000 0.243 288 I C 2.053 178.174 176.117 0.007 0.000 1.085 288 I CA 1.356 62.675 61.300 0.032 0.000 1.347 288 I CB -0.366 37.647 38.000 0.020 0.000 1.044 288 I HN 0.266 nan 8.210 nan 0.000 0.408 289 D N 0.276 120.685 120.400 0.016 0.000 2.178 289 D HA -0.165 4.476 4.640 0.002 0.000 0.201 289 D C 2.229 178.520 176.300 -0.016 0.000 0.980 289 D CA 0.931 54.930 54.000 -0.001 0.000 0.842 289 D CB -0.260 40.546 40.800 0.009 0.000 0.948 289 D HN 0.347 nan 8.370 nan 0.000 0.472 290 Q N -0.647 119.159 119.800 0.010 0.000 2.297 290 Q HA 0.047 4.388 4.340 0.002 0.000 0.204 290 Q C 1.356 177.214 176.000 -0.237 0.000 0.962 290 Q CA 1.158 56.952 55.803 -0.016 0.000 0.879 290 Q CB 0.493 29.336 28.738 0.176 0.000 0.947 290 Q HN 0.415 nan 8.270 nan 0.000 0.462 291 G N -0.389 108.266 108.800 -0.241 0.000 2.175 291 G HA2 -0.232 3.729 3.960 0.002 0.000 0.182 291 G HA3 -0.232 3.729 3.960 0.002 0.000 0.182 291 G C 0.122 174.759 174.900 -0.438 0.000 1.003 291 G CA -0.257 44.625 45.100 -0.363 0.000 0.666 291 G HN 0.378 nan 8.290 nan 0.000 0.506 292 Y N 1.179 121.471 120.300 -0.012 0.000 2.683 292 Y HA 0.308 4.858 4.550 0.001 0.000 0.297 292 Y C 2.646 178.532 175.900 -0.022 0.000 1.147 292 Y CA 0.212 58.301 58.100 -0.017 0.000 1.274 292 Y CB -0.140 38.310 38.460 -0.017 0.000 1.143 292 Y HN 0.463 nan 8.280 nan 0.000 0.527 293 M N -0.887 118.750 119.600 0.060 0.000 2.144 293 M HA -0.224 4.257 4.480 0.002 0.000 0.260 293 M C 1.278 177.593 176.300 0.024 0.000 1.067 293 M CA 1.912 57.232 55.300 0.033 0.000 1.095 293 M CB -0.470 32.131 32.600 0.003 0.000 1.365 293 M HN 0.087 nan 8.290 nan 0.000 0.406 294 K N 0.472 120.890 120.400 0.029 0.000 2.442 294 K HA -0.073 4.248 4.320 0.002 0.000 0.198 294 K C 1.491 178.100 176.600 0.014 0.000 1.042 294 K CA 1.075 57.372 56.287 0.016 0.000 0.958 294 K CB -0.053 32.456 32.500 0.016 0.000 0.766 294 K HN 0.621 nan 8.250 nan 0.000 0.474 295 Q N 0.061 119.882 119.800 0.035 0.000 2.247 295 Q HA 0.207 4.548 4.340 0.002 0.000 0.211 295 Q C -0.224 175.742 176.000 -0.056 0.000 0.861 295 Q CA -0.169 55.629 55.803 -0.008 0.000 0.949 295 Q CB 0.667 29.412 28.738 0.013 0.000 1.115 295 Q HN 0.213 nan 8.270 nan 0.000 0.507 296 I N 1.747 122.296 120.570 -0.035 0.000 2.441 296 I HA 0.132 4.303 4.170 0.002 0.000 0.287 296 I C -0.456 175.606 176.117 -0.092 0.000 1.049 296 I CA -0.028 61.240 61.300 -0.052 0.000 1.381 296 I CB 0.596 38.588 38.000 -0.013 0.000 1.409 296 I HN -0.009 nan 8.210 nan 0.000 0.523 297 L N 7.260 128.413 121.223 -0.118 0.000 2.365 297 L HA 0.648 4.989 4.340 0.002 0.000 0.273 297 L C -0.508 176.322 176.870 -0.068 0.000 1.000 297 L CA -1.004 53.761 54.840 -0.125 0.000 0.819 297 L CB 2.064 43.991 42.059 -0.221 0.000 1.284 297 L HN 0.394 nan 8.230 nan 0.000 0.418 298 V N -0.489 119.402 119.914 -0.038 0.000 2.680 298 V HA 0.912 5.033 4.120 0.002 0.000 0.309 298 V C -0.385 175.741 176.094 0.052 0.000 1.052 298 V CA -0.126 62.182 62.300 0.012 0.000 0.908 298 V CB 1.818 33.658 31.823 0.028 0.000 1.001 298 V HN 0.797 nan 8.190 nan 0.000 0.431 299 S N 1.707 117.456 115.700 0.081 0.000 2.703 299 S HA 0.507 4.978 4.470 0.002 0.000 0.273 299 S C 0.081 174.770 174.600 0.148 0.000 1.178 299 S CA -0.389 57.888 58.200 0.128 0.000 0.838 299 S CB 2.016 65.300 63.200 0.141 0.000 1.178 299 S HN 0.903 nan 8.310 nan 0.000 0.494 300 N N 0.750 119.568 118.700 0.197 0.000 2.407 300 N HA 0.074 4.816 4.740 0.002 0.000 0.182 300 N C -0.613 175.098 175.510 0.334 0.000 1.079 300 N CA 0.344 53.554 53.050 0.267 0.000 0.882 300 N CB 0.053 38.705 38.487 0.276 0.000 1.106 300 N HN 0.724 nan 8.380 nan 0.000 0.461 301 D N -0.026 120.542 120.400 0.281 0.000 2.772 301 D HA -0.182 4.459 4.640 0.002 0.000 0.233 301 D C -0.436 176.161 176.300 0.496 0.000 1.143 301 D CA 0.348 54.554 54.000 0.344 0.000 0.700 301 D CB -1.174 39.610 40.800 -0.028 0.000 1.076 301 D HN 0.372 nan 8.370 nan 0.000 0.430 302 W N -0.225 121.167 121.300 0.154 0.000 2.089 302 W HA 0.542 5.203 4.660 0.002 0.000 0.362 302 W C 0.553 176.999 176.519 -0.122 0.000 1.362 302 W CA -0.441 56.912 57.345 0.012 0.000 1.460 302 W CB 0.604 30.007 29.460 -0.095 0.000 1.204 302 W HN 0.103 nan 8.180 nan 0.000 0.657 303 L N -0.782 120.086 121.223 -0.592 0.000 2.838 303 L HA 0.418 4.759 4.340 0.002 0.000 0.266 303 L C -1.038 175.440 176.870 -0.654 0.000 1.040 303 L CA -0.860 53.643 54.840 -0.562 0.000 0.906 303 L CB 1.347 43.172 42.059 -0.391 0.000 1.501 303 L HN 0.323 nan 8.230 nan 0.000 0.407 304 F N 0.121 120.099 119.950 0.047 0.000 2.720 304 F HA 0.551 5.079 4.527 0.002 0.000 0.301 304 F C 1.210 177.069 175.800 0.099 0.000 1.103 304 F CA -0.041 58.012 58.000 0.088 0.000 1.291 304 F CB 1.121 40.175 39.000 0.089 0.000 1.086 304 F HN 0.669 nan 8.300 nan 0.000 0.592 305 G N -0.541 108.388 108.800 0.215 0.000 2.659 305 G HA2 0.529 4.490 3.960 0.002 0.000 0.296 305 G HA3 0.529 4.490 3.960 0.002 0.000 0.296 305 G C -2.178 172.956 174.900 0.390 0.000 1.369 305 G CA -0.459 44.853 45.100 0.353 0.000 0.937 305 G HN -0.176 nan 8.290 nan 0.000 0.485 306 F N 1.904 122.065 119.950 0.352 0.000 3.055 306 F HA 0.437 4.965 4.527 0.001 0.000 0.358 306 F C 0.496 176.420 175.800 0.206 0.000 1.262 306 F CA -1.403 56.689 58.000 0.154 0.000 1.172 306 F CB 1.692 40.681 39.000 -0.019 0.000 1.503 306 F HN 0.558 nan 8.300 nan 0.000 0.621 307 S N 0.964 116.901 115.700 0.394 0.000 2.559 307 S HA 0.052 4.523 4.470 0.002 0.000 0.226 307 S C 1.101 175.471 174.600 -0.384 0.000 1.030 307 S CA 0.586 58.616 58.200 -0.284 0.000 0.956 307 S CB -0.096 62.587 63.200 -0.861 0.000 0.900 307 S HN 0.501 nan 8.310 nan 0.000 0.510 308 S N -0.045 115.661 115.700 0.009 0.000 2.671 308 S HA 0.355 4.826 4.470 0.002 0.000 0.220 308 S C -0.053 174.647 174.600 0.167 0.000 0.951 308 S CA -0.453 57.776 58.200 0.049 0.000 0.932 308 S CB -0.557 62.770 63.200 0.211 0.000 0.777 308 S HN 0.606 nan 8.310 nan 0.000 0.508 309 Y N 0.994 121.169 120.300 -0.209 0.000 3.265 309 Y HA 0.560 5.111 4.550 0.002 0.000 0.285 309 Y C -0.302 175.445 175.900 -0.255 0.000 1.889 309 Y CA -1.582 56.359 58.100 -0.264 0.000 1.021 309 Y CB 0.630 38.784 38.460 -0.511 0.000 1.513 309 Y HN 0.099 nan 8.280 nan 0.000 0.543 310 V N 0.647 120.161 119.914 -0.667 0.000 2.872 310 V HA 0.139 4.260 4.120 0.002 0.000 0.307 310 V C 0.912 176.861 176.094 -0.241 0.000 1.072 310 V CA 0.550 62.581 62.300 -0.448 0.000 1.148 310 V CB 0.389 31.911 31.823 -0.501 0.000 0.954 310 V HN 0.886 nan 8.190 nan 0.000 0.490 311 T N 3.169 117.639 114.554 -0.141 0.000 2.665 311 T HA -0.193 4.159 4.350 0.002 0.000 0.268 311 T C 1.376 175.971 174.700 -0.174 0.000 1.035 311 T CA 2.533 64.588 62.100 -0.074 0.000 1.151 311 T CB -0.519 68.283 68.868 -0.110 0.000 0.862 311 T HN 1.056 nan 8.240 nan 0.000 0.438 312 N N 0.967 119.559 118.700 -0.180 0.000 2.279 312 N HA 0.076 4.817 4.740 0.002 0.000 0.226 312 N C 1.252 176.677 175.510 -0.141 0.000 1.126 312 N CA -0.161 52.791 53.050 -0.164 0.000 0.846 312 N CB -0.386 38.019 38.487 -0.137 0.000 1.050 312 N HN 0.241 nan 8.380 nan 0.000 0.502 313 I N 0.668 121.125 120.570 -0.189 0.000 2.335 313 I HA -0.174 3.997 4.170 0.002 0.000 0.251 313 I C 2.118 178.151 176.117 -0.140 0.000 1.129 313 I CA 0.948 62.129 61.300 -0.198 0.000 1.402 313 I CB -0.159 37.639 38.000 -0.337 0.000 1.069 313 I HN 0.152 nan 8.210 nan 0.000 0.424 314 M N 0.421 119.970 119.600 -0.085 0.000 2.108 314 M HA -0.239 4.242 4.480 0.002 0.000 0.261 314 M C 1.706 178.008 176.300 0.003 0.000 1.066 314 M CA 1.947 57.248 55.300 0.000 0.000 1.107 314 M CB -0.652 31.999 32.600 0.086 0.000 1.356 314 M HN 0.232 nan 8.290 nan 0.000 0.406 315 D N -0.805 119.590 120.400 -0.008 0.000 2.117 315 D HA -0.128 4.513 4.640 0.002 0.000 0.197 315 D C 2.143 178.451 176.300 0.014 0.000 0.987 315 D CA 1.530 55.536 54.000 0.011 0.000 0.829 315 D CB -0.534 40.256 40.800 -0.017 0.000 0.961 315 D HN 0.280 nan 8.370 nan 0.000 0.460 316 V N 0.964 120.867 119.914 -0.020 0.000 2.343 316 V HA -0.251 3.870 4.120 0.002 0.000 0.247 316 V C 2.524 178.620 176.094 0.004 0.000 1.051 316 V CA 1.392 63.682 62.300 -0.017 0.000 1.036 316 V CB -0.419 31.379 31.823 -0.041 0.000 0.654 316 V HN 0.200 nan 8.190 nan 0.000 0.451 317 M N -0.382 119.203 119.600 -0.026 0.000 2.117 317 M HA -0.190 4.291 4.480 0.002 0.000 0.262 317 M C 1.986 178.471 176.300 0.308 0.000 1.065 317 M CA 1.848 57.147 55.300 -0.003 0.000 1.114 317 M CB -0.626 31.751 32.600 -0.371 0.000 1.361 317 M HN 0.314 nan 8.290 nan 0.000 0.408 318 D N -0.175 120.384 120.400 0.266 0.000 2.178 318 D HA -0.150 4.491 4.640 0.002 0.000 0.201 318 D C 2.013 178.411 176.300 0.164 0.000 0.980 318 D CA 0.874 55.060 54.000 0.310 0.000 0.842 318 D CB -0.455 40.487 40.800 0.237 0.000 0.948 318 D HN 0.252 nan 8.370 nan 0.000 0.472 319 R N 1.223 121.786 120.500 0.105 0.000 2.092 319 R HA -0.079 4.262 4.340 0.002 0.000 0.231 319 R C 1.913 178.240 176.300 0.045 0.000 1.119 319 R CA 0.750 56.884 56.100 0.058 0.000 0.970 319 R CB -0.562 29.759 30.300 0.036 0.000 0.864 319 R HN 0.072 nan 8.270 nan 0.000 0.440 320 V N 1.308 121.258 119.914 0.060 0.000 2.379 320 V HA -0.155 3.966 4.120 0.002 0.000 0.245 320 V C 0.891 176.959 176.094 -0.044 0.000 1.044 320 V CA 1.788 64.105 62.300 0.028 0.000 1.036 320 V CB -0.579 31.267 31.823 0.039 0.000 0.664 320 V HN 0.391 nan 8.190 nan 0.000 0.453 321 N N -0.614 118.055 118.700 -0.051 0.000 2.750 321 N HA 0.272 5.013 4.740 0.002 0.000 0.253 321 N C -2.172 173.193 175.510 -0.241 0.000 1.408 321 N CA -1.572 51.286 53.050 -0.319 0.000 0.780 321 N CB 1.573 39.586 38.487 -0.790 0.000 1.191 321 N HN -0.024 nan 8.380 nan 0.000 0.511 322 P HA -0.086 nan 4.420 nan 0.000 0.220 322 P C 0.322 177.574 177.300 -0.080 0.000 1.144 322 P CA 1.069 64.144 63.100 -0.041 0.000 0.800 322 P CB 0.334 32.023 31.700 -0.017 0.000 0.772 323 D N -1.395 118.915 120.400 -0.149 0.000 2.317 323 D HA 0.000 4.642 4.640 0.002 0.000 0.211 323 D C 1.658 177.824 176.300 -0.224 0.000 0.966 323 D CA 1.270 55.193 54.000 -0.129 0.000 0.876 323 D CB -0.301 40.464 40.800 -0.059 0.000 0.927 323 D HN 0.104 nan 8.370 nan 0.000 0.519 324 G N 1.672 110.155 108.800 -0.529 0.000 2.611 324 G HA2 -0.405 3.556 3.960 0.002 0.000 0.301 324 G HA3 -0.405 3.556 3.960 0.002 0.000 0.301 324 G C 1.042 175.546 174.900 -0.660 0.000 1.233 324 G CA 0.572 45.117 45.100 -0.924 0.000 0.993 324 G HN 0.252 nan 8.290 nan 0.000 0.553 325 M N 1.191 120.664 119.600 -0.212 0.000 2.460 325 M HA 0.100 4.581 4.480 0.002 0.000 0.263 325 M C 2.706 179.000 176.300 -0.010 0.000 1.071 325 M CA 1.554 56.846 55.300 -0.013 0.000 1.096 325 M CB -0.185 32.503 32.600 0.146 0.000 1.408 325 M HN 0.694 nan 8.290 nan 0.000 0.463 326 A N -0.545 122.246 122.820 -0.048 0.000 2.235 326 A HA -0.050 4.271 4.320 0.002 0.000 0.208 326 A C 1.760 179.290 177.584 -0.090 0.000 1.172 326 A CA 0.160 52.153 52.037 -0.075 0.000 0.786 326 A CB -0.887 18.067 19.000 -0.076 0.000 0.804 326 A HN 0.526 nan 8.150 nan 0.000 0.479 327 F N 0.782 120.585 119.950 -0.245 0.000 2.095 327 F HA -0.227 4.301 4.527 0.001 0.000 0.298 327 F C 1.918 177.595 175.800 -0.204 0.000 1.104 327 F CA 1.733 59.557 58.000 -0.293 0.000 1.232 327 F CB -0.007 38.752 39.000 -0.402 0.000 0.987 327 F HN 0.187 nan 8.300 nan 0.000 0.475 328 I N 1.769 122.270 120.570 -0.114 0.000 2.091 328 I HA -0.239 3.932 4.170 0.002 0.000 0.239 328 I C -0.298 175.762 176.117 -0.095 0.000 1.061 328 I CA 2.017 63.265 61.300 -0.087 0.000 1.317 328 I CB -2.997 35.090 38.000 0.144 0.000 1.031 328 I HN 0.157 nan 8.210 nan 0.000 0.401 329 P HA -0.098 nan 4.420 nan 0.000 0.217 329 P C 2.214 179.430 177.300 -0.139 0.000 1.151 329 P CA 1.447 64.490 63.100 -0.096 0.000 0.828 329 P CB 0.021 31.525 31.700 -0.326 0.000 0.788 330 L N -1.518 119.582 121.223 -0.204 0.000 2.209 330 L HA 0.036 4.377 4.340 0.002 0.000 0.207 330 L C 2.709 179.435 176.870 -0.241 0.000 1.094 330 L CA 0.986 55.713 54.840 -0.188 0.000 0.790 330 L CB -0.308 41.652 42.059 -0.165 0.000 0.932 330 L HN -0.104 nan 8.230 nan 0.000 0.447 331 R N -1.230 118.992 120.500 -0.463 0.000 2.167 331 R HA 0.147 4.488 4.340 0.002 0.000 0.195 331 R C 2.084 178.100 176.300 -0.472 0.000 1.027 331 R CA 0.551 56.291 56.100 -0.600 0.000 1.114 331 R CB -0.461 29.134 30.300 -1.174 0.000 1.075 331 R HN 0.067 nan 8.270 nan 0.000 0.538 332 V N 2.282 121.847 119.914 -0.582 0.000 2.323 332 V HA -0.139 3.982 4.120 0.002 0.000 0.244 332 V C 2.421 178.576 176.094 0.101 0.000 1.041 332 V CA 1.305 63.502 62.300 -0.172 0.000 1.025 332 V CB -0.328 31.386 31.823 -0.181 0.000 0.656 332 V HN 0.072 nan 8.190 nan 0.000 0.451 333 I N 0.263 120.852 120.570 0.031 0.000 2.142 333 I HA -0.111 4.060 4.170 0.002 0.000 0.240 333 I C 0.126 176.296 176.117 0.088 0.000 1.078 333 I CA 1.810 63.160 61.300 0.083 0.000 1.343 333 I CB -2.691 35.366 38.000 0.095 0.000 1.046 333 I HN 0.316 nan 8.210 nan 0.000 0.405 334 P HA -0.213 nan 4.420 nan 0.000 0.216 334 P C 2.006 179.386 177.300 0.133 0.000 1.150 334 P CA 1.387 64.532 63.100 0.075 0.000 0.837 334 P CB -0.216 31.515 31.700 0.052 0.000 0.786 335 F N 0.221 120.212 119.950 0.069 0.000 2.075 335 F HA -0.174 4.353 4.527 0.001 0.000 0.297 335 F C 1.929 177.781 175.800 0.087 0.000 1.113 335 F CA 1.548 59.630 58.000 0.137 0.000 1.218 335 F CB -0.955 38.238 39.000 0.322 0.000 0.984 335 F HN -0.261 nan 8.300 nan 0.000 0.472 336 L N 0.025 121.317 121.223 0.116 0.000 2.131 336 L HA -0.177 4.164 4.340 0.002 0.000 0.210 336 L C 2.674 179.500 176.870 -0.074 0.000 1.092 336 L CA 1.166 55.992 54.840 -0.023 0.000 0.759 336 L CB -0.631 41.492 42.059 0.107 0.000 0.903 336 L HN 0.079 nan 8.230 nan 0.000 0.435 337 R N -0.406 120.079 120.500 -0.025 0.000 2.096 337 R HA -0.165 4.176 4.340 0.002 0.000 0.235 337 R C 2.217 178.478 176.300 -0.064 0.000 1.127 337 R CA 1.018 57.100 56.100 -0.029 0.000 0.968 337 R CB -0.219 30.081 30.300 0.000 0.000 0.861 337 R HN 0.308 nan 8.270 nan 0.000 0.440 338 E N 0.902 121.043 120.200 -0.098 0.000 2.150 338 E HA -0.138 4.213 4.350 0.002 0.000 0.193 338 E C 1.080 177.578 176.600 -0.171 0.000 0.985 338 E CA 0.946 57.276 56.400 -0.118 0.000 0.814 338 E CB 0.268 29.902 29.700 -0.110 0.000 0.752 338 E HN 0.013 nan 8.360 nan 0.000 0.466 339 K N -0.510 119.735 120.400 -0.258 0.000 2.525 339 K HA 0.036 4.357 4.320 0.002 0.000 0.192 339 K C 1.198 177.721 176.600 -0.128 0.000 1.029 339 K CA 0.745 56.891 56.287 -0.235 0.000 1.029 339 K CB 0.122 32.424 32.500 -0.330 0.000 0.814 339 K HN 0.298 nan 8.250 nan 0.000 0.503 340 G N 0.250 108.993 108.800 -0.095 0.000 2.179 340 G HA2 -0.229 3.732 3.960 0.002 0.000 0.220 340 G HA3 -0.229 3.732 3.960 0.002 0.000 0.220 340 G C 0.054 174.929 174.900 -0.042 0.000 0.990 340 G CA -0.005 45.059 45.100 -0.059 0.000 0.646 340 G HN 0.101 nan 8.290 nan 0.000 0.517 341 V N 2.525 122.413 119.914 -0.042 0.000 2.508 341 V HA 0.360 4.482 4.120 0.002 0.000 0.281 341 V C -1.359 174.727 176.094 -0.014 0.000 1.041 341 V CA -1.114 61.173 62.300 -0.022 0.000 1.016 341 V CB 1.063 32.880 31.823 -0.009 0.000 0.984 341 V HN 0.138 nan 8.190 nan 0.000 0.478 342 P HA 0.055 nan 4.420 nan 0.000 0.269 342 P C 0.508 177.808 177.300 0.000 0.000 1.209 342 P CA -0.077 63.018 63.100 -0.007 0.000 0.776 342 P CB 0.609 32.304 31.700 -0.008 0.000 0.876 343 Q N 2.435 122.238 119.800 0.005 0.000 2.135 343 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 343 Q C 1.373 177.379 176.000 0.011 0.000 0.981 343 Q CA 2.069 57.881 55.803 0.014 0.000 0.856 343 Q CB -0.657 28.092 28.738 0.019 0.000 0.902 343 Q HN 0.403 nan 8.270 nan 0.000 0.425 344 E N -1.034 119.169 120.200 0.004 0.000 2.118 344 E HA -0.140 4.211 4.350 0.002 0.000 0.195 344 E C 1.939 178.534 176.600 -0.008 0.000 0.992 344 E CA 1.827 58.227 56.400 -0.001 0.000 0.804 344 E CB -0.331 29.367 29.700 -0.003 0.000 0.741 344 E HN 0.394 nan 8.360 nan 0.000 0.458 345 T N 0.835 115.384 114.554 -0.008 0.000 2.777 345 T HA -0.085 4.266 4.350 0.002 0.000 0.266 345 T C 1.846 176.535 174.700 -0.017 0.000 1.040 345 T CA 0.895 62.987 62.100 -0.012 0.000 1.141 345 T CB -0.219 68.643 68.868 -0.009 0.000 0.868 345 T HN 0.079 nan 8.240 nan 0.000 0.444 346 L N 0.777 121.995 121.223 -0.009 0.000 2.093 346 L HA -0.036 4.305 4.340 0.002 0.000 0.208 346 L C 3.051 179.889 176.870 -0.054 0.000 1.085 346 L CA 1.079 55.909 54.840 -0.015 0.000 0.755 346 L CB -0.710 41.360 42.059 0.018 0.000 0.904 346 L HN 0.240 nan 8.230 nan 0.000 0.435 347 A N 0.533 123.332 122.820 -0.034 0.000 1.898 347 A HA -0.078 4.243 4.320 0.002 0.000 0.216 347 A C 2.445 179.980 177.584 -0.082 0.000 1.181 347 A CA 1.535 53.541 52.037 -0.053 0.000 0.620 347 A CB -1.226 17.770 19.000 -0.006 0.000 0.819 347 A HN 0.414 nan 8.150 nan 0.000 0.442 348 G N 0.243 109.010 108.800 -0.054 0.000 2.476 348 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 348 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 348 G C 1.514 176.369 174.900 -0.074 0.000 1.164 348 G CA 1.295 46.363 45.100 -0.052 0.000 0.768 348 G HN 0.485 nan 8.290 nan 0.000 0.560 349 I N 1.240 121.759 120.570 -0.084 0.000 2.315 349 I HA -0.113 4.058 4.170 0.002 0.000 0.248 349 I C 2.956 178.972 176.117 -0.170 0.000 1.117 349 I CA 1.718 62.959 61.300 -0.098 0.000 1.404 349 I CB -0.151 37.807 38.000 -0.070 0.000 1.071 349 I HN 0.343 nan 8.210 nan 0.000 0.419 350 T N -3.351 111.034 114.554 -0.282 0.000 3.044 350 T HA 0.177 4.528 4.350 0.002 0.000 0.250 350 T C 1.317 175.714 174.700 -0.505 0.000 1.081 350 T CA 0.249 62.015 62.100 -0.558 0.000 1.040 350 T CB 0.264 68.436 68.868 -1.161 0.000 0.962 350 T HN 0.101 nan 8.240 nan 0.000 0.506 351 V N 0.673 120.424 119.914 -0.271 0.000 3.054 351 V HA 0.067 4.189 4.120 0.002 0.000 0.227 351 V C 2.722 178.775 176.094 -0.069 0.000 1.252 351 V CA 0.998 63.217 62.300 -0.136 0.000 1.279 351 V CB -0.294 31.485 31.823 -0.072 0.000 1.118 351 V HN 0.346 nan 8.190 nan 0.000 0.504 352 T N 1.174 115.691 114.554 -0.061 0.000 2.701 352 T HA -0.135 4.216 4.350 0.002 0.000 0.263 352 T C 1.801 176.489 174.700 -0.020 0.000 1.040 352 T CA 1.881 63.962 62.100 -0.031 0.000 1.147 352 T CB -0.347 68.505 68.868 -0.027 0.000 0.865 352 T HN 0.334 nan 8.240 nan 0.000 0.426 353 N N 1.688 120.368 118.700 -0.034 0.000 2.069 353 N HA -0.061 4.680 4.740 0.002 0.000 0.191 353 N C -0.933 174.590 175.510 0.023 0.000 1.031 353 N CA 1.332 54.371 53.050 -0.018 0.000 0.852 353 N CB -1.627 36.829 38.487 -0.052 0.000 1.018 353 N HN 0.326 nan 8.380 nan 0.000 0.423 354 P HA -0.062 nan 4.420 nan 0.000 0.215 354 P C 1.114 178.473 177.300 0.098 0.000 1.153 354 P CA 1.701 64.847 63.100 0.077 0.000 0.853 354 P CB -0.088 31.627 31.700 0.025 0.000 0.788 355 A N -0.183 122.661 122.820 0.040 0.000 1.902 355 A HA -0.225 4.096 4.320 0.002 0.000 0.217 355 A C 2.418 180.017 177.584 0.025 0.000 1.181 355 A CA 1.616 53.665 52.037 0.020 0.000 0.623 355 A CB -1.216 17.785 19.000 0.002 0.000 0.818 355 A HN 0.014 nan 8.150 nan 0.000 0.443 356 R N -1.943 118.581 120.500 0.041 0.000 2.096 356 R HA -0.145 4.196 4.340 0.002 0.000 0.235 356 R C 1.933 178.286 176.300 0.088 0.000 1.127 356 R CA 1.699 57.826 56.100 0.045 0.000 0.968 356 R CB -0.368 29.956 30.300 0.041 0.000 0.861 356 R HN 0.525 nan 8.270 nan 0.000 0.440 357 F N 0.961 120.884 119.950 -0.046 0.000 2.113 357 F HA -0.083 4.445 4.527 0.002 0.000 0.297 357 F C 1.757 177.524 175.800 -0.055 0.000 1.103 357 F CA 1.356 59.325 58.000 -0.051 0.000 1.248 357 F CB -0.288 38.685 39.000 -0.045 0.000 0.999 357 F HN -0.055 nan 8.300 nan 0.000 0.475 358 L N -0.768 120.397 121.223 -0.096 0.000 2.179 358 L HA -0.041 4.300 4.340 0.002 0.000 0.208 358 L C 1.367 178.131 176.870 -0.176 0.000 1.096 358 L CA 0.589 55.302 54.840 -0.212 0.000 0.779 358 L CB -0.750 41.258 42.059 -0.085 0.000 0.922 358 L HN -0.012 nan 8.230 nan 0.000 0.443 359 S N 0.842 116.477 115.700 -0.108 0.000 2.509 359 S HA 0.115 4.586 4.470 0.002 0.000 0.287 359 S C -2.155 172.380 174.600 -0.109 0.000 1.248 359 S CA -1.341 56.805 58.200 -0.090 0.000 1.089 359 S CB 0.222 63.387 63.200 -0.058 0.000 0.900 359 S HN -0.089 nan 8.310 nan 0.000 0.496 360 P HA 0.197 nan 4.420 nan 0.000 0.264 360 P C -0.424 176.824 177.300 -0.087 0.000 1.193 360 P CA 0.225 63.259 63.100 -0.110 0.000 0.763 360 P CB 0.839 32.484 31.700 -0.092 0.000 0.810 361 T N 1.798 116.296 114.554 -0.093 0.000 2.775 361 T HA 0.210 4.561 4.350 0.002 0.000 0.320 361 T C 0.402 175.057 174.700 -0.075 0.000 1.597 361 T CA -0.639 61.418 62.100 -0.072 0.000 1.022 361 T CB 0.332 69.163 68.868 -0.062 0.000 1.485 361 T HN 0.079 nan 8.240 nan 0.000 0.494 362 L N 1.527 122.714 121.223 -0.059 0.000 2.554 362 L HA 0.435 4.776 4.340 0.002 0.000 0.226 362 L C 1.339 178.174 176.870 -0.058 0.000 1.137 362 L CA 0.528 55.334 54.840 -0.056 0.000 0.863 362 L CB -0.151 41.882 42.059 -0.042 0.000 0.985 362 L HN 0.561 nan 8.230 nan 0.000 0.451 363 R N -0.213 120.252 120.500 -0.057 0.000 2.179 363 R HA 0.151 4.492 4.340 0.002 0.000 0.172 363 R C -0.835 175.442 176.300 -0.039 0.000 1.131 363 R CA 0.013 56.086 56.100 -0.046 0.000 0.712 363 R CB -0.198 30.079 30.300 -0.038 0.000 1.398 363 R HN 0.113 nan 8.270 nan 0.000 0.319 364 A N 0.000 122.798 122.820 -0.036 0.000 2.254 364 A HA 0.000 4.321 4.320 0.002 0.000 0.244 364 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 364 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486