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 2fl2_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.506 175.510 -0.007 0.000 1.280 18 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 18 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 19 I N 2.914 123.484 120.570 -0.000 0.000 2.618 19 I HA -0.042 4.129 4.170 0.002 0.000 0.284 19 I C 0.932 177.065 176.117 0.028 0.000 1.146 19 I CA 0.519 61.832 61.300 0.022 0.000 1.425 19 I CB 0.691 38.707 38.000 0.027 0.000 1.383 19 I HN 0.160 nan 8.210 nan 0.000 0.562 20 Q N 6.332 126.160 119.800 0.046 0.000 2.267 20 Q HA 0.441 4.783 4.340 0.002 0.000 0.255 20 Q C -1.578 174.480 176.000 0.096 0.000 0.923 20 Q CA -0.502 55.337 55.803 0.060 0.000 0.925 20 Q CB 1.421 30.189 28.738 0.051 0.000 1.195 20 Q HN 0.496 nan 8.270 nan 0.000 0.417 21 V N 5.383 125.373 119.914 0.126 0.000 2.525 21 V HA 0.460 4.581 4.120 0.002 0.000 0.299 21 V C -0.348 175.861 176.094 0.193 0.000 1.034 21 V CA -0.704 61.703 62.300 0.178 0.000 0.863 21 V CB 1.533 33.504 31.823 0.247 0.000 0.999 21 V HN 0.698 nan 8.190 nan 0.000 0.423 22 V N 3.196 123.166 119.914 0.094 0.000 3.046 22 V HA 0.908 5.029 4.120 0.002 0.000 0.316 22 V C -0.688 175.319 176.094 -0.146 0.000 1.104 22 V CA -0.805 61.496 62.300 0.003 0.000 1.006 22 V CB 2.230 34.124 31.823 0.118 0.000 1.058 22 V HN 0.467 nan 8.190 nan 0.000 0.440 23 V N 2.426 122.189 119.914 -0.251 0.000 2.680 23 V HA 0.689 4.810 4.120 0.002 0.000 0.309 23 V C -0.160 175.932 176.094 -0.004 0.000 1.052 23 V CA -0.646 61.497 62.300 -0.261 0.000 0.908 23 V CB 1.780 33.282 31.823 -0.536 0.000 1.001 23 V HN 1.054 nan 8.190 nan 0.000 0.431 24 R N 2.418 122.943 120.500 0.042 0.000 2.532 24 R HA 0.616 4.957 4.340 0.002 0.000 0.297 24 R C -1.433 174.879 176.300 0.020 0.000 0.984 24 R CA -0.337 55.835 56.100 0.121 0.000 0.884 24 R CB 1.609 31.994 30.300 0.142 0.000 1.182 24 R HN 0.806 nan 8.270 nan 0.000 0.442 25 C N 5.718 125.023 119.300 0.007 0.000 2.303 25 C HA 0.525 4.986 4.460 0.002 0.000 0.326 25 C C 0.363 175.301 174.990 -0.087 0.000 1.285 25 C CA -0.717 58.265 59.018 -0.059 0.000 1.675 25 C CB 0.203 27.900 27.740 -0.072 0.000 2.289 25 C HN 0.978 nan 8.230 nan 0.000 0.512 26 R N 6.854 127.273 120.500 -0.135 0.000 2.637 26 R HA 0.661 5.002 4.340 0.002 0.000 0.269 26 R C -2.593 173.560 176.300 -0.245 0.000 1.089 26 R CA -0.863 55.131 56.100 -0.176 0.000 1.177 26 R CB 0.150 30.339 30.300 -0.185 0.000 1.091 26 R HN 0.529 nan 8.270 nan 0.000 0.540 27 P HA 0.142 nan 4.420 nan 0.000 0.282 27 P C -0.905 176.261 177.300 -0.223 0.000 1.259 27 P CA -0.619 62.346 63.100 -0.225 0.000 0.826 27 P CB 0.612 32.244 31.700 -0.115 0.000 1.064 28 F N 1.530 121.446 119.950 -0.056 0.000 2.578 28 F HA 0.023 4.551 4.527 0.002 0.000 0.376 28 F C 1.711 177.479 175.800 -0.054 0.000 1.085 28 F CA 0.219 58.187 58.000 -0.053 0.000 1.260 28 F CB -0.085 38.891 39.000 -0.040 0.000 1.095 28 F HN 0.365 nan 8.300 nan 0.000 0.573 29 N N 2.506 121.289 118.700 0.140 0.000 2.379 29 N HA 0.169 4.910 4.740 0.002 0.000 0.260 29 N C 0.697 176.245 175.510 0.064 0.000 1.254 29 N CA -0.624 52.461 53.050 0.058 0.000 0.958 29 N CB 0.438 38.937 38.487 0.020 0.000 1.208 29 N HN 0.631 nan 8.380 nan 0.000 0.532 30 L N -1.056 120.186 121.223 0.031 0.000 2.043 30 L HA -0.238 4.103 4.340 0.002 0.000 0.212 30 L C 2.370 179.249 176.870 0.015 0.000 1.075 30 L CA 1.942 56.795 54.840 0.020 0.000 0.752 30 L CB -0.705 41.362 42.059 0.013 0.000 0.891 30 L HN 0.842 nan 8.230 nan 0.000 0.432 31 A N -0.583 122.248 122.820 0.018 0.000 1.972 31 A HA -0.215 4.106 4.320 0.002 0.000 0.219 31 A C 2.110 179.699 177.584 0.009 0.000 1.169 31 A CA 1.683 53.728 52.037 0.013 0.000 0.635 31 A CB -0.319 18.691 19.000 0.015 0.000 0.810 31 A HN 0.492 nan 8.150 nan 0.000 0.446 32 E N -0.513 119.704 120.200 0.028 0.000 2.086 32 E HA -0.143 4.208 4.350 0.002 0.000 0.190 32 E C 2.279 178.813 176.600 -0.110 0.000 0.975 32 E CA 0.996 57.397 56.400 0.002 0.000 0.813 32 E CB -0.167 29.626 29.700 0.155 0.000 0.768 32 E HN 0.777 nan 8.360 nan 0.000 0.457 33 R N 1.175 121.627 120.500 -0.080 0.000 2.148 33 R HA -0.019 4.322 4.340 0.002 0.000 0.227 33 R C 1.843 178.095 176.300 -0.080 0.000 1.103 33 R CA 0.872 56.901 56.100 -0.119 0.000 0.983 33 R CB -0.177 30.097 30.300 -0.043 0.000 0.874 33 R HN -0.080 nan 8.270 nan 0.000 0.451 34 K N 1.046 121.419 120.400 -0.046 0.000 2.147 34 K HA -0.019 4.302 4.320 0.002 0.000 0.205 34 K C 1.655 178.232 176.600 -0.039 0.000 1.049 34 K CA 1.381 57.648 56.287 -0.032 0.000 0.936 34 K CB -0.015 32.475 32.500 -0.017 0.000 0.722 34 K HN 0.337 nan 8.250 nan 0.000 0.446 35 A N 0.835 123.625 122.820 -0.049 0.000 2.370 35 A HA 0.106 4.427 4.320 0.002 0.000 0.238 35 A C 0.181 177.728 177.584 -0.061 0.000 1.289 35 A CA -0.016 51.995 52.037 -0.042 0.000 0.885 35 A CB -0.061 18.922 19.000 -0.027 0.000 0.961 35 A HN 0.154 nan 8.150 nan 0.000 0.499 36 S N -0.753 114.892 115.700 -0.092 0.000 3.524 36 S HA -0.163 4.308 4.470 0.002 0.000 0.377 36 S C 0.582 175.097 174.600 -0.143 0.000 0.949 36 S CA 0.285 58.419 58.200 -0.110 0.000 1.264 36 S CB -2.088 61.075 63.200 -0.061 0.000 0.918 36 S HN 1.634 nan 8.310 nan 0.000 0.517 37 A N 2.514 125.146 122.820 -0.314 0.000 2.511 37 A HA 0.390 4.711 4.320 0.002 0.000 0.242 37 A C 0.575 177.899 177.584 -0.432 0.000 1.069 37 A CA 0.017 51.777 52.037 -0.462 0.000 0.763 37 A CB 0.093 18.507 19.000 -0.976 0.000 1.001 37 A HN 0.737 nan 8.150 nan 0.000 0.498 38 H N 1.437 120.373 119.070 -0.224 0.000 2.519 38 H HA 0.502 5.059 4.556 0.002 0.000 0.316 38 H C -0.312 175.099 175.328 0.137 0.000 1.065 38 H CA -0.235 55.781 56.048 -0.054 0.000 1.264 38 H CB 0.845 30.598 29.762 -0.016 0.000 1.413 38 H HN 0.422 nan 8.280 nan 0.000 0.465 39 S N 3.502 119.344 115.700 0.236 0.000 2.528 39 S HA 0.178 4.649 4.470 0.002 0.000 0.277 39 S C 1.406 176.094 174.600 0.147 0.000 1.297 39 S CA -0.833 57.551 58.200 0.306 0.000 1.052 39 S CB -0.283 63.111 63.200 0.322 0.000 0.917 39 S HN 0.701 nan 8.310 nan 0.000 0.492 40 I N 2.820 123.440 120.570 0.084 0.000 3.928 40 I HA 0.439 4.610 4.170 0.002 0.000 0.335 40 I C -0.810 175.339 176.117 0.054 0.000 1.325 40 I CA -0.349 60.994 61.300 0.073 0.000 1.107 40 I CB 0.387 38.421 38.000 0.057 0.000 1.014 40 I HN 0.227 nan 8.210 nan 0.000 0.400 41 V N 1.576 121.512 119.914 0.035 0.000 2.483 41 V HA 0.432 4.553 4.120 0.002 0.000 0.297 41 V C -0.568 175.542 176.094 0.027 0.000 1.027 41 V CA -0.396 61.917 62.300 0.021 0.000 0.855 41 V CB 1.723 33.532 31.823 -0.023 0.000 0.995 41 V HN 0.246 nan 8.190 nan 0.000 0.424 42 E N 2.803 123.027 120.200 0.041 0.000 2.199 42 E HA 0.523 4.874 4.350 0.002 0.000 0.265 42 E C -1.350 175.273 176.600 0.039 0.000 0.882 42 E CA -0.438 55.986 56.400 0.040 0.000 0.759 42 E CB 1.946 31.674 29.700 0.046 0.000 1.148 42 E HN 0.679 nan 8.360 nan 0.000 0.412 43 C N 2.235 121.552 119.300 0.029 0.000 2.355 43 C HA 0.373 4.834 4.460 0.002 0.000 0.332 43 C C -0.226 174.777 174.990 0.022 0.000 1.255 43 C CA -0.632 58.401 59.018 0.024 0.000 1.792 43 C CB 0.616 28.363 27.740 0.011 0.000 2.300 43 C HN 0.673 nan 8.230 nan 0.000 0.515 44 D N 3.610 124.022 120.400 0.020 0.000 2.432 44 D HA 0.231 4.872 4.640 0.002 0.000 0.265 44 D C -1.353 174.945 176.300 -0.002 0.000 1.160 44 D CA -1.515 52.494 54.000 0.015 0.000 0.911 44 D CB 1.343 42.156 40.800 0.022 0.000 1.052 44 D HN 0.275 nan 8.370 nan 0.000 0.508 45 P HA -0.156 nan 4.420 nan 0.000 0.215 45 P C 1.618 178.901 177.300 -0.029 0.000 1.153 45 P CA 0.555 63.625 63.100 -0.049 0.000 0.853 45 P CB 0.637 32.316 31.700 -0.036 0.000 0.788 46 V N 0.592 120.501 119.914 -0.008 0.000 2.343 46 V HA -0.177 3.944 4.120 0.002 0.000 0.247 46 V C 2.883 178.976 176.094 -0.001 0.000 1.051 46 V CA 2.189 64.488 62.300 -0.002 0.000 1.036 46 V CB -1.249 30.577 31.823 0.005 0.000 0.654 46 V HN 0.066 nan 8.190 nan 0.000 0.451 47 R N 0.031 120.532 120.500 0.003 0.000 2.276 47 R HA 0.073 4.414 4.340 0.002 0.000 0.196 47 R C 0.876 177.184 176.300 0.013 0.000 0.961 47 R CA 0.376 56.480 56.100 0.007 0.000 1.024 47 R CB -0.080 30.226 30.300 0.011 0.000 0.940 47 R HN 0.474 nan 8.270 nan 0.000 0.480 48 K N 0.412 120.817 120.400 0.009 0.000 3.167 48 K HA -0.200 4.121 4.320 0.002 0.000 0.272 48 K C -1.046 175.603 176.600 0.082 0.000 1.137 48 K CA 1.136 57.434 56.287 0.020 0.000 0.800 48 K CB -1.329 31.184 32.500 0.021 0.000 1.253 48 K HN 0.414 nan 8.250 nan 0.000 0.497 49 E N -0.029 120.217 120.200 0.077 0.000 2.281 49 E HA 0.620 4.971 4.350 0.002 0.000 0.262 49 E C -1.093 175.587 176.600 0.133 0.000 0.933 49 E CA -1.064 55.414 56.400 0.129 0.000 0.809 49 E CB 2.847 32.594 29.700 0.078 0.000 1.242 49 E HN 0.017 nan 8.360 nan 0.000 0.418 50 V N 0.771 120.807 119.914 0.203 0.000 2.577 50 V HA 0.530 4.651 4.120 0.002 0.000 0.303 50 V C -1.388 174.823 176.094 0.195 0.000 1.042 50 V CA -0.214 62.186 62.300 0.167 0.000 0.872 50 V CB 1.876 33.794 31.823 0.158 0.000 0.998 50 V HN 0.587 nan 8.190 nan 0.000 0.423 51 S N 4.842 120.619 115.700 0.128 0.000 2.519 51 S HA 0.812 5.283 4.470 0.002 0.000 0.309 51 S C -1.029 173.637 174.600 0.110 0.000 1.100 51 S CA -0.475 57.795 58.200 0.117 0.000 1.059 51 S CB 1.538 64.777 63.200 0.065 0.000 1.008 51 S HN 0.799 nan 8.310 nan 0.000 0.478 52 V N 5.203 125.197 119.914 0.133 0.000 2.513 52 V HA 0.537 4.658 4.120 0.002 0.000 0.299 52 V C 0.243 176.388 176.094 0.086 0.000 1.035 52 V CA -0.967 61.399 62.300 0.110 0.000 0.889 52 V CB 1.548 33.455 31.823 0.139 0.000 0.988 52 V HN 0.834 nan 8.190 nan 0.000 0.440 53 R N 2.101 122.645 120.500 0.074 0.000 2.210 53 R HA 0.293 4.634 4.340 0.002 0.000 0.338 53 R C 1.172 177.512 176.300 0.068 0.000 1.062 53 R CA 0.402 56.543 56.100 0.068 0.000 0.902 53 R CB 0.884 31.231 30.300 0.077 0.000 1.050 53 R HN 0.976 nan 8.270 nan 0.000 0.461 54 T N 0.034 114.623 114.554 0.059 0.000 3.057 54 T HA 0.282 4.633 4.350 0.002 0.000 0.254 54 T C 0.813 175.542 174.700 0.049 0.000 1.094 54 T CA 0.302 62.435 62.100 0.056 0.000 1.088 54 T CB 0.631 69.530 68.868 0.053 0.000 0.934 54 T HN 0.538 nan 8.240 nan 0.000 0.497 55 G N -0.961 107.866 108.800 0.045 0.000 2.721 55 G HA2 0.573 4.534 3.960 0.002 0.000 0.296 55 G HA3 0.573 4.534 3.960 0.002 0.000 0.296 55 G C 0.196 175.118 174.900 0.037 0.000 1.383 55 G CA -0.129 44.994 45.100 0.039 0.000 0.788 55 G HN 0.748 nan 8.290 nan 0.000 0.500 56 G N -1.425 107.392 108.800 0.028 0.000 2.606 56 G HA2 0.188 4.149 3.960 0.002 0.000 0.285 56 G HA3 0.188 4.149 3.960 0.002 0.000 0.285 56 G C 0.032 174.948 174.900 0.027 0.000 1.311 56 G CA 1.068 46.180 45.100 0.021 0.000 0.922 56 G HN 1.638 nan 8.290 nan 0.000 0.559 57 L N -2.725 118.509 121.223 0.018 0.000 2.305 57 L HA 0.928 5.269 4.340 0.002 0.000 0.261 57 L C 2.133 179.018 176.870 0.024 0.000 1.100 57 L CA 0.337 55.187 54.840 0.016 0.000 1.073 57 L CB -0.152 41.901 42.059 -0.009 0.000 1.656 57 L HN 1.267 nan 8.230 nan 0.000 0.536 58 A N -0.529 122.304 122.820 0.021 0.000 1.873 58 A HA -0.172 4.149 4.320 0.002 0.000 0.215 58 A C 1.790 179.383 177.584 0.015 0.000 1.186 58 A CA 1.843 53.895 52.037 0.025 0.000 0.616 58 A CB -1.131 17.883 19.000 0.024 0.000 0.823 58 A HN 0.959 nan 8.150 nan 0.000 0.442 59 D N -1.061 119.344 120.400 0.008 0.000 2.228 59 D HA -0.125 4.516 4.640 0.002 0.000 0.203 59 D C 0.731 177.034 176.300 0.005 0.000 0.988 59 D CA 1.530 55.533 54.000 0.004 0.000 0.864 59 D CB 0.045 40.844 40.800 -0.001 0.000 0.928 59 D HN 0.423 nan 8.370 nan 0.000 0.469 60 K N -0.749 119.655 120.400 0.007 0.000 2.578 60 K HA 0.317 4.638 4.320 0.002 0.000 0.263 60 K C -1.827 174.779 176.600 0.011 0.000 0.973 60 K CA -0.389 55.902 56.287 0.007 0.000 0.909 60 K CB 0.862 33.364 32.500 0.004 0.000 1.326 60 K HN 0.097 nan 8.250 nan 0.000 0.440 61 S N 0.827 116.534 115.700 0.013 0.000 2.636 61 S HA 0.577 5.048 4.470 0.002 0.000 0.268 61 S C -1.151 173.458 174.600 0.014 0.000 1.159 61 S CA -0.963 57.248 58.200 0.017 0.000 0.815 61 S CB 1.546 64.762 63.200 0.027 0.000 1.130 61 S HN 0.360 nan 8.310 nan 0.000 0.471 62 S N 0.176 115.887 115.700 0.018 0.000 2.593 62 S HA 0.825 5.297 4.470 0.002 0.000 0.297 62 S C -0.432 174.179 174.600 0.019 0.000 1.112 62 S CA -0.931 57.277 58.200 0.013 0.000 1.043 62 S CB 0.941 64.148 63.200 0.013 0.000 1.054 62 S HN 0.681 nan 8.310 nan 0.000 0.516 63 R N 0.637 121.142 120.500 0.009 0.000 2.739 63 R HA 0.498 4.839 4.340 0.002 0.000 0.271 63 R C -1.462 174.832 176.300 -0.011 0.000 1.010 63 R CA -1.061 55.048 56.100 0.015 0.000 0.897 63 R CB 1.346 31.656 30.300 0.017 0.000 1.236 63 R HN 0.328 nan 8.270 nan 0.000 0.466 64 K N 1.618 122.023 120.400 0.009 0.000 2.450 64 K HA 0.372 4.693 4.320 0.002 0.000 0.257 64 K C -1.089 175.454 176.600 -0.096 0.000 0.953 64 K CA -0.402 55.843 56.287 -0.071 0.000 0.844 64 K CB 2.303 34.856 32.500 0.089 0.000 1.103 64 K HN 0.553 nan 8.250 nan 0.000 0.429 65 T N 3.158 117.541 114.554 -0.285 0.000 2.797 65 T HA 0.560 4.911 4.350 0.002 0.000 0.279 65 T C -0.855 173.605 174.700 -0.399 0.000 0.991 65 T CA -0.461 61.538 62.100 -0.168 0.000 0.979 65 T CB 0.436 69.250 68.868 -0.090 0.000 0.943 65 T HN 0.226 nan 8.240 nan 0.000 0.444 66 Y N 0.458 120.729 120.300 -0.047 0.000 2.499 66 Y HA 0.550 5.101 4.550 0.002 0.000 0.347 66 Y C 0.589 176.431 175.900 -0.097 0.000 0.987 66 Y CA -1.088 56.894 58.100 -0.195 0.000 1.044 66 Y CB 1.843 40.216 38.460 -0.144 0.000 1.245 66 Y HN 0.448 nan 8.280 nan 0.000 0.461 67 T N 3.703 118.196 114.554 -0.101 0.000 2.794 67 T HA 0.648 4.999 4.350 0.002 0.000 0.280 67 T C -0.959 173.624 174.700 -0.196 0.000 0.987 67 T CA -0.438 61.650 62.100 -0.020 0.000 0.993 67 T CB 0.279 69.144 68.868 -0.005 0.000 0.939 67 T HN 0.319 nan 8.240 nan 0.000 0.449 68 F N 0.338 120.343 119.950 0.093 0.000 2.740 68 F HA 0.394 4.922 4.527 0.002 0.000 0.357 68 F C 1.149 176.950 175.800 0.002 0.000 1.141 68 F CA -1.204 56.831 58.000 0.059 0.000 1.044 68 F CB 0.956 39.982 39.000 0.042 0.000 1.430 68 F HN 0.440 nan 8.300 nan 0.000 0.518 69 D N -0.065 120.458 120.400 0.205 0.000 2.224 69 D HA 0.054 4.695 4.640 0.002 0.000 0.205 69 D C -0.264 176.049 176.300 0.022 0.000 0.965 69 D CA 1.535 55.584 54.000 0.082 0.000 0.852 69 D CB 0.180 41.021 40.800 0.068 0.000 0.947 69 D HN 0.184 nan 8.370 nan 0.000 0.494 70 M N -0.099 119.492 119.600 -0.015 0.000 2.426 70 M HA 0.273 4.755 4.480 0.002 0.000 0.289 70 M C -1.804 174.260 176.300 -0.394 0.000 1.168 70 M CA -0.902 54.254 55.300 -0.240 0.000 0.933 70 M CB 3.329 35.741 32.600 -0.314 0.000 1.750 70 M HN -0.248 nan 8.290 nan 0.000 0.494 71 V N -0.796 118.785 119.914 -0.555 0.000 2.709 71 V HA 0.800 4.921 4.120 0.002 0.000 0.308 71 V C -1.680 174.026 176.094 -0.647 0.000 1.062 71 V CA -0.606 61.412 62.300 -0.471 0.000 0.901 71 V CB 2.025 33.752 31.823 -0.159 0.000 1.003 71 V HN 0.693 nan 8.190 nan 0.000 0.425 72 F N 2.725 122.667 119.950 -0.014 0.000 2.499 72 F HA 0.829 5.357 4.527 0.002 0.000 0.333 72 F C 1.030 176.819 175.800 -0.019 0.000 1.138 72 F CA -0.264 57.732 58.000 -0.007 0.000 0.945 72 F CB 1.861 40.860 39.000 -0.002 0.000 1.181 72 F HN 0.919 nan 8.300 nan 0.000 0.435 73 G N 0.833 109.717 108.800 0.140 0.000 2.651 73 G HA2 0.397 4.358 3.960 0.002 0.000 0.260 73 G HA3 0.397 4.358 3.960 0.002 0.000 0.260 73 G C 0.883 175.818 174.900 0.057 0.000 1.216 73 G CA -0.215 44.925 45.100 0.067 0.000 0.913 73 G HN 0.860 nan 8.290 nan 0.000 0.535 74 A N -0.551 122.268 122.820 -0.002 0.000 2.234 74 A HA 0.002 4.323 4.320 0.002 0.000 0.216 74 A C 2.453 180.036 177.584 -0.002 0.000 1.167 74 A CA 2.136 54.152 52.037 -0.034 0.000 0.698 74 A CB -0.504 18.437 19.000 -0.099 0.000 0.779 74 A HN 1.085 nan 8.150 nan 0.000 0.475 75 S N -0.296 115.422 115.700 0.030 0.000 2.458 75 S HA -0.019 4.452 4.470 0.002 0.000 0.223 75 S C 1.138 175.767 174.600 0.049 0.000 1.019 75 S CA 0.644 58.867 58.200 0.039 0.000 0.937 75 S CB -1.275 61.954 63.200 0.047 0.000 0.788 75 S HN 0.688 nan 8.310 nan 0.000 0.511 76 T N 2.123 116.720 114.554 0.071 0.000 2.934 76 T HA 0.296 4.647 4.350 0.002 0.000 0.306 76 T C -0.164 174.548 174.700 0.021 0.000 1.042 76 T CA -0.412 61.725 62.100 0.061 0.000 1.145 76 T CB 0.302 69.226 68.868 0.095 0.000 0.982 76 T HN 0.052 nan 8.240 nan 0.000 0.544 77 K N 2.310 122.712 120.400 0.004 0.000 2.139 77 K HA 0.292 4.613 4.320 0.002 0.000 0.243 77 K C 1.652 178.233 176.600 -0.030 0.000 0.983 77 K CA -1.003 55.289 56.287 0.009 0.000 0.890 77 K CB 1.042 33.545 32.500 0.004 0.000 1.090 77 K HN 0.572 nan 8.250 nan 0.000 0.445 78 Q N 0.624 120.412 119.800 -0.020 0.000 2.029 78 Q HA -0.223 4.118 4.340 0.002 0.000 0.209 78 Q C 1.854 177.814 176.000 -0.066 0.000 0.999 78 Q CA 1.621 57.379 55.803 -0.076 0.000 0.857 78 Q CB -0.539 28.117 28.738 -0.138 0.000 0.926 78 Q HN 0.569 nan 8.270 nan 0.000 0.415 79 I N 1.962 122.497 120.570 -0.058 0.000 2.236 79 I HA -0.287 3.884 4.170 0.002 0.000 0.249 79 I C 1.417 177.545 176.117 0.019 0.000 1.102 79 I CA 1.740 63.028 61.300 -0.019 0.000 1.365 79 I CB -0.302 37.674 38.000 -0.040 0.000 1.051 79 I HN 0.135 nan 8.210 nan 0.000 0.420 80 D N -0.398 119.986 120.400 -0.028 0.000 2.123 80 D HA -0.107 4.534 4.640 0.002 0.000 0.200 80 D C 2.425 178.644 176.300 -0.135 0.000 0.976 80 D CA 1.363 55.342 54.000 -0.035 0.000 0.831 80 D CB -0.432 40.359 40.800 -0.015 0.000 0.974 80 D HN 0.298 nan 8.370 nan 0.000 0.469 81 V N 1.013 120.754 119.914 -0.287 0.000 2.255 81 V HA -0.296 3.825 4.120 0.002 0.000 0.247 81 V C 2.301 178.287 176.094 -0.180 0.000 1.051 81 V CA 1.625 63.648 62.300 -0.460 0.000 1.018 81 V CB -0.667 30.918 31.823 -0.396 0.000 0.641 81 V HN 0.182 nan 8.190 nan 0.000 0.445 82 Y N 0.989 121.192 120.300 -0.162 0.000 2.145 82 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 82 Y C 2.735 178.601 175.900 -0.057 0.000 1.145 82 Y CA 1.984 60.026 58.100 -0.096 0.000 1.148 82 Y CB -0.187 38.220 38.460 -0.089 0.000 0.981 82 Y HN 0.087 nan 8.280 nan 0.000 0.507 83 R N -0.461 120.034 120.500 -0.008 0.000 2.091 83 R HA -0.149 4.192 4.340 0.002 0.000 0.238 83 R C 2.478 178.722 176.300 -0.093 0.000 1.136 83 R CA 1.777 57.843 56.100 -0.056 0.000 0.959 83 R CB -0.415 29.909 30.300 0.041 0.000 0.856 83 R HN 0.257 nan 8.270 nan 0.000 0.437 84 S N -0.305 115.376 115.700 -0.031 0.000 2.345 84 S HA -0.061 4.410 4.470 0.002 0.000 0.219 84 S C 2.011 176.624 174.600 0.022 0.000 1.031 84 S CA 1.166 59.394 58.200 0.047 0.000 0.984 84 S CB 0.025 63.358 63.200 0.223 0.000 0.874 84 S HN 0.057 nan 8.310 nan 0.000 0.451 85 V N 1.258 121.166 119.914 -0.010 0.000 2.326 85 V HA -0.010 4.111 4.120 0.002 0.000 0.238 85 V C 2.313 178.327 176.094 -0.134 0.000 1.038 85 V CA 1.040 63.330 62.300 -0.017 0.000 1.032 85 V CB -0.740 31.101 31.823 0.030 0.000 0.675 85 V HN 0.317 nan 8.190 nan 0.000 0.467 86 V N -0.928 118.824 119.914 -0.270 0.000 2.307 86 V HA -0.274 3.847 4.120 0.002 0.000 0.245 86 V C 2.551 178.351 176.094 -0.491 0.000 1.045 86 V CA 1.891 63.956 62.300 -0.392 0.000 1.024 86 V CB -1.016 30.515 31.823 -0.485 0.000 0.651 86 V HN 0.685 nan 8.190 nan 0.000 0.449 87 C N 1.157 120.046 119.300 -0.684 0.000 2.385 87 C HA -0.137 4.325 4.460 0.002 0.000 0.275 87 C C 0.678 175.550 174.990 -0.196 0.000 1.207 87 C CA 2.174 60.944 59.018 -0.414 0.000 1.760 87 C CB -1.628 25.941 27.740 -0.284 0.000 2.051 87 C HN 0.447 nan 8.230 nan 0.000 0.467 88 P HA -0.042 nan 4.420 nan 0.000 0.218 88 P C 1.470 178.714 177.300 -0.093 0.000 1.149 88 P CA 1.449 64.490 63.100 -0.098 0.000 0.817 88 P CB -0.175 31.479 31.700 -0.077 0.000 0.785 89 I N -1.627 118.880 120.570 -0.105 0.000 2.406 89 I HA -0.152 4.019 4.170 0.002 0.000 0.249 89 I C 2.077 178.156 176.117 -0.064 0.000 1.122 89 I CA 0.773 62.025 61.300 -0.080 0.000 1.431 89 I CB -0.488 37.469 38.000 -0.071 0.000 1.087 89 I HN -0.053 nan 8.210 nan 0.000 0.424 90 L N 0.973 122.150 121.223 -0.076 0.000 2.141 90 L HA -0.196 4.145 4.340 0.002 0.000 0.209 90 L C 1.849 178.695 176.870 -0.041 0.000 1.094 90 L CA 1.959 56.772 54.840 -0.046 0.000 0.763 90 L CB -0.805 41.236 42.059 -0.029 0.000 0.908 90 L HN 0.151 nan 8.230 nan 0.000 0.437 91 D N -0.559 119.813 120.400 -0.046 0.000 2.178 91 D HA -0.204 4.438 4.640 0.002 0.000 0.202 91 D C 2.034 178.330 176.300 -0.007 0.000 0.974 91 D CA 1.187 55.168 54.000 -0.031 0.000 0.841 91 D CB 0.182 40.961 40.800 -0.035 0.000 0.953 91 D HN 0.557 nan 8.370 nan 0.000 0.478 92 E N 0.199 120.389 120.200 -0.017 0.000 2.107 92 E HA -0.095 4.256 4.350 0.002 0.000 0.191 92 E C 2.098 178.771 176.600 0.121 0.000 0.982 92 E CA 0.377 56.786 56.400 0.015 0.000 0.809 92 E CB 0.280 29.914 29.700 -0.109 0.000 0.756 92 E HN -0.050 nan 8.360 nan 0.000 0.459 93 V N 1.481 121.425 119.914 0.051 0.000 2.255 93 V HA -0.302 3.819 4.120 0.002 0.000 0.247 93 V C 2.348 178.454 176.094 0.021 0.000 1.051 93 V CA 1.810 64.136 62.300 0.044 0.000 1.018 93 V CB -0.464 31.358 31.823 -0.002 0.000 0.641 93 V HN 0.381 nan 8.190 nan 0.000 0.445 94 I N -0.675 119.889 120.570 -0.010 0.000 2.423 94 I HA -0.308 3.863 4.170 0.002 0.000 0.254 94 I C 2.286 178.397 176.117 -0.009 0.000 1.151 94 I CA 1.711 62.987 61.300 -0.040 0.000 1.421 94 I CB -0.287 37.673 38.000 -0.067 0.000 1.079 94 I HN 0.324 nan 8.210 nan 0.000 0.431 95 M N -0.113 119.518 119.600 0.051 0.000 2.659 95 M HA 0.079 4.560 4.480 0.002 0.000 0.243 95 M C 1.254 177.532 176.300 -0.037 0.000 1.111 95 M CA 0.822 56.159 55.300 0.061 0.000 1.070 95 M CB 0.207 32.919 32.600 0.187 0.000 1.525 95 M HN 0.469 nan 8.290 nan 0.000 0.517 96 G N -0.064 108.708 108.800 -0.047 0.000 2.131 96 G HA2 -0.232 3.729 3.960 0.002 0.000 0.201 96 G HA3 -0.232 3.729 3.960 0.002 0.000 0.201 96 G C -0.480 174.291 174.900 -0.215 0.000 1.000 96 G CA -0.626 44.385 45.100 -0.149 0.000 0.680 96 G HN 0.403 nan 8.290 nan 0.000 0.514 97 Y N 0.503 120.776 120.300 -0.045 0.000 2.453 97 Y HA 0.610 5.161 4.550 0.002 0.000 0.326 97 Y C 0.745 176.618 175.900 -0.044 0.000 1.186 97 Y CA -0.965 57.112 58.100 -0.039 0.000 1.200 97 Y CB 1.001 39.442 38.460 -0.032 0.000 1.247 97 Y HN 0.065 nan 8.280 nan 0.000 0.482 98 N N 0.810 119.598 118.700 0.146 0.000 2.509 98 N HA 0.502 5.243 4.740 0.002 0.000 0.287 98 N C -1.348 174.195 175.510 0.055 0.000 1.121 98 N CA -0.107 52.978 53.050 0.059 0.000 0.977 98 N CB 1.358 39.862 38.487 0.028 0.000 1.167 98 N HN 0.503 nan 8.380 nan 0.000 0.476 99 C N -0.026 119.284 119.300 0.015 0.000 3.086 99 C HA 0.659 5.120 4.460 0.002 0.000 0.311 99 C C -0.231 174.735 174.990 -0.039 0.000 1.260 99 C CA -0.610 58.404 59.018 -0.006 0.000 1.426 99 C CB 1.957 29.691 27.740 -0.010 0.000 1.826 99 C HN 0.626 nan 8.230 nan 0.000 0.474 100 T N 1.997 116.513 114.554 -0.064 0.000 2.912 100 T HA 0.692 5.043 4.350 0.002 0.000 0.299 100 T C -1.105 173.493 174.700 -0.169 0.000 1.052 100 T CA -0.270 61.732 62.100 -0.164 0.000 0.996 100 T CB 1.125 69.840 68.868 -0.254 0.000 1.070 100 T HN 0.497 nan 8.240 nan 0.000 0.465 101 I N 2.849 123.285 120.570 -0.223 0.000 2.468 101 I HA 0.448 4.619 4.170 0.002 0.000 0.285 101 I C -1.040 174.996 176.117 -0.135 0.000 1.039 101 I CA -0.676 60.562 61.300 -0.104 0.000 1.074 101 I CB 1.232 39.217 38.000 -0.024 0.000 1.228 101 I HN 0.483 nan 8.210 nan 0.000 0.436 102 F N 4.138 124.140 119.950 0.087 0.000 2.378 102 F HA 0.713 5.241 4.527 0.002 0.000 0.325 102 F C 0.627 176.496 175.800 0.116 0.000 1.097 102 F CA -0.548 57.519 58.000 0.112 0.000 1.079 102 F CB 1.527 40.611 39.000 0.140 0.000 1.240 102 F HN 0.398 nan 8.300 nan 0.000 0.519 103 A N 2.703 125.734 122.820 0.352 0.000 2.340 103 A HA 0.549 4.870 4.320 0.002 0.000 0.297 103 A C -2.001 175.719 177.584 0.227 0.000 1.195 103 A CA -0.465 51.706 52.037 0.223 0.000 0.769 103 A CB 0.095 19.176 19.000 0.135 0.000 1.163 103 A HN 0.678 nan 8.150 nan 0.000 0.472 104 Y N 2.017 122.367 120.300 0.083 0.000 2.364 104 Y HA 0.663 5.214 4.550 0.002 0.000 0.340 104 Y C 0.317 176.192 175.900 -0.041 0.000 0.975 104 Y CA 0.412 58.517 58.100 0.009 0.000 1.089 104 Y CB 1.855 40.313 38.460 -0.004 0.000 1.192 104 Y HN 1.336 nan 8.280 nan 0.000 0.454 105 G N 4.447 112.825 108.800 -0.702 0.000 2.350 105 G HA2 0.068 4.029 3.960 0.002 0.000 0.304 105 G HA3 0.068 4.029 3.960 0.002 0.000 0.304 105 G C -1.813 172.870 174.900 -0.363 0.000 1.421 105 G CA -1.126 43.726 45.100 -0.413 0.000 0.934 105 G HN 0.808 nan 8.290 nan 0.000 0.632 106 Q N -0.028 119.632 119.800 -0.234 0.000 2.369 106 Q HA 0.306 4.647 4.340 0.002 0.000 0.295 106 Q C 0.426 176.344 176.000 -0.138 0.000 1.075 106 Q CA 0.584 56.283 55.803 -0.173 0.000 0.941 106 Q CB 0.238 28.909 28.738 -0.111 0.000 1.260 106 Q HN 0.540 nan 8.270 nan 0.000 0.417 107 T N 2.776 117.257 114.554 -0.121 0.000 2.934 107 T HA 0.278 4.630 4.350 0.002 0.000 0.306 107 T C 0.847 175.505 174.700 -0.070 0.000 1.042 107 T CA 0.922 62.967 62.100 -0.091 0.000 1.145 107 T CB 0.278 69.099 68.868 -0.078 0.000 0.982 107 T HN 0.954 nan 8.240 nan 0.000 0.544 108 G N 2.355 111.121 108.800 -0.056 0.000 2.141 108 G HA2 -0.281 3.680 3.960 0.002 0.000 0.242 108 G HA3 -0.281 3.680 3.960 0.002 0.000 0.242 108 G C 0.655 175.518 174.900 -0.063 0.000 0.982 108 G CA 0.429 45.499 45.100 -0.050 0.000 0.662 108 G HN 1.053 nan 8.290 nan 0.000 0.527 109 T N -2.584 111.931 114.554 -0.065 0.000 3.129 109 T HA 0.515 4.866 4.350 0.002 0.000 0.267 109 T C 1.763 176.434 174.700 -0.049 0.000 1.018 109 T CA 1.137 63.194 62.100 -0.072 0.000 0.903 109 T CB 0.721 69.544 68.868 -0.075 0.000 1.067 109 T HN 2.130 nan 8.240 nan 0.000 0.549 110 G N 1.810 110.599 108.800 -0.019 0.000 2.140 110 G HA2 -0.232 3.729 3.960 0.002 0.000 0.211 110 G HA3 -0.232 3.729 3.960 0.002 0.000 0.211 110 G C 0.660 175.614 174.900 0.090 0.000 1.013 110 G CA 0.209 45.340 45.100 0.053 0.000 0.705 110 G HN 0.514 nan 8.290 nan 0.000 0.508 111 K N -0.718 119.709 120.400 0.045 0.000 2.062 111 K HA -0.008 4.313 4.320 0.002 0.000 0.205 111 K C 2.471 179.106 176.600 0.059 0.000 1.051 111 K CA 1.693 58.005 56.287 0.043 0.000 0.941 111 K CB -0.131 32.372 32.500 0.006 0.000 0.719 111 K HN 0.310 nan 8.250 nan 0.000 0.440 112 T N 0.775 115.367 114.554 0.064 0.000 2.985 112 T HA -0.052 4.299 4.350 0.002 0.000 0.266 112 T C 1.350 176.090 174.700 0.067 0.000 1.076 112 T CA 0.526 62.659 62.100 0.056 0.000 1.135 112 T CB -0.177 68.722 68.868 0.052 0.000 0.890 112 T HN 0.133 nan 8.240 nan 0.000 0.480 113 F N 2.236 122.175 119.950 -0.019 0.000 2.113 113 F HA -0.130 4.398 4.527 0.002 0.000 0.297 113 F C 2.412 178.195 175.800 -0.028 0.000 1.103 113 F CA 1.270 59.257 58.000 -0.022 0.000 1.248 113 F CB -0.657 38.327 39.000 -0.026 0.000 0.999 113 F HN 0.044 nan 8.300 nan 0.000 0.475 114 T N 0.846 115.449 114.554 0.081 0.000 2.737 114 T HA -0.164 4.187 4.350 0.002 0.000 0.265 114 T C 1.947 176.606 174.700 -0.068 0.000 1.038 114 T CA 1.711 63.811 62.100 -0.001 0.000 1.144 114 T CB -0.156 68.747 68.868 0.057 0.000 0.866 114 T HN 0.135 nan 8.240 nan 0.000 0.434 115 M N 0.738 120.315 119.600 -0.038 0.000 2.388 115 M HA 0.153 4.634 4.480 0.002 0.000 0.265 115 M C 1.720 177.957 176.300 -0.105 0.000 1.088 115 M CA 1.230 56.499 55.300 -0.051 0.000 1.134 115 M CB -0.688 31.906 32.600 -0.010 0.000 1.384 115 M HN 0.391 nan 8.290 nan 0.000 0.447 116 E N -0.451 119.676 120.200 -0.123 0.000 2.419 116 E HA 0.415 4.766 4.350 0.002 0.000 0.197 116 E C 0.784 177.266 176.600 -0.197 0.000 0.920 116 E CA 0.362 56.675 56.400 -0.144 0.000 1.085 116 E CB 0.473 30.119 29.700 -0.090 0.000 1.084 116 E HN 0.388 nan 8.360 nan 0.000 0.490 117 G N 1.434 110.067 108.800 -0.278 0.000 2.712 117 G HA2 -0.168 3.793 3.960 0.002 0.000 0.683 117 G HA3 -0.168 3.793 3.960 0.002 0.000 0.683 117 G C -0.793 173.973 174.900 -0.222 0.000 1.320 117 G CA -0.320 44.492 45.100 -0.479 0.000 0.847 117 G HN 0.151 nan 8.290 nan 0.000 0.553 118 E N -0.554 119.538 120.200 -0.180 0.000 2.449 118 E HA 0.741 5.092 4.350 0.002 0.000 0.254 118 E C -0.324 176.300 176.600 0.040 0.000 0.907 118 E CA -1.217 55.196 56.400 0.021 0.000 0.840 118 E CB 1.041 30.835 29.700 0.158 0.000 1.459 118 E HN 0.382 nan 8.360 nan 0.000 0.407 119 R N 0.414 120.966 120.500 0.087 0.000 2.532 119 R HA 0.432 4.773 4.340 0.002 0.000 0.295 119 R C -0.700 175.664 176.300 0.107 0.000 0.968 119 R CA -0.730 55.429 56.100 0.098 0.000 0.916 119 R CB 1.546 31.920 30.300 0.123 0.000 1.124 119 R HN 0.375 nan 8.270 nan 0.000 0.463 120 S N 4.687 120.459 115.700 0.120 0.000 2.533 120 S HA 0.164 4.635 4.470 0.002 0.000 0.282 120 S C -1.818 172.866 174.600 0.140 0.000 1.304 120 S CA -0.714 57.580 58.200 0.158 0.000 1.063 120 S CB 0.386 63.757 63.200 0.285 0.000 0.881 120 S HN 0.385 nan 8.310 nan 0.000 0.493 121 P HA 0.054 nan 4.420 nan 0.000 0.269 121 P C 0.027 177.362 177.300 0.058 0.000 1.217 121 P CA 0.048 63.194 63.100 0.077 0.000 0.783 121 P CB 0.129 31.866 31.700 0.063 0.000 0.898 122 N N 0.932 119.657 118.700 0.042 0.000 2.735 122 N HA -0.209 4.532 4.740 0.002 0.000 0.248 122 N C -0.395 175.121 175.510 0.011 0.000 1.083 122 N CA 1.307 54.370 53.050 0.021 0.000 0.703 122 N CB -1.659 36.832 38.487 0.007 0.000 1.005 122 N HN 0.609 nan 8.380 nan 0.000 0.550 123 E N -1.558 118.659 120.200 0.029 0.000 2.328 123 E HA -0.350 4.001 4.350 0.002 0.000 0.233 123 E C 0.588 177.173 176.600 -0.024 0.000 1.219 123 E CA 0.877 57.289 56.400 0.020 0.000 0.717 123 E CB -0.894 28.812 29.700 0.011 0.000 1.210 123 E HN 0.726 nan 8.360 nan 0.000 0.381 124 E N -0.777 119.398 120.200 -0.041 0.000 2.150 124 E HA -0.129 4.222 4.350 0.002 0.000 0.193 124 E C 0.100 176.464 176.600 -0.393 0.000 0.985 124 E CA 1.067 57.321 56.400 -0.244 0.000 0.814 124 E CB 0.313 29.828 29.700 -0.308 0.000 0.752 124 E HN 0.334 nan 8.360 nan 0.000 0.466 125 Y N -1.076 119.201 120.300 -0.038 0.000 2.665 125 Y HA 0.257 4.808 4.550 0.002 0.000 0.336 125 Y C 0.112 175.961 175.900 -0.085 0.000 1.085 125 Y CA -1.136 56.923 58.100 -0.068 0.000 1.096 125 Y CB 1.354 39.765 38.460 -0.083 0.000 1.301 125 Y HN -0.249 nan 8.280 nan 0.000 0.493 126 T N -1.768 112.820 114.554 0.055 0.000 2.907 126 T HA 0.087 4.438 4.350 0.002 0.000 0.284 126 T C 1.015 175.616 174.700 -0.165 0.000 1.004 126 T CA -0.825 61.230 62.100 -0.075 0.000 1.063 126 T CB 0.714 69.495 68.868 -0.144 0.000 0.992 126 T HN 0.947 nan 8.240 nan 0.000 0.483 127 W N 3.513 124.639 121.300 -0.289 0.000 2.290 127 W HA -0.281 4.380 4.660 0.002 0.000 0.311 127 W C 1.015 177.405 176.519 -0.216 0.000 1.238 127 W CA 2.052 59.212 57.345 -0.308 0.000 1.255 127 W CB -0.951 28.145 29.460 -0.607 0.000 1.145 127 W HN 0.940 nan 8.180 nan 0.000 0.506 128 E N 0.509 119.880 120.200 -1.383 0.000 2.516 128 E HA -0.087 4.264 4.350 0.002 0.000 0.199 128 E C 1.195 177.328 176.600 -0.778 0.000 1.069 128 E CA 1.083 56.654 56.400 -1.382 0.000 0.876 128 E CB -0.321 28.363 29.700 -1.693 0.000 0.843 128 E HN 0.506 nan 8.360 nan 0.000 0.530 129 E N 0.588 120.487 120.200 -0.503 0.000 2.572 129 E HA 0.031 4.383 4.350 0.002 0.000 0.220 129 E C -0.240 176.107 176.600 -0.422 0.000 0.945 129 E CA -0.303 55.883 56.400 -0.356 0.000 1.070 129 E CB 0.469 30.066 29.700 -0.173 0.000 1.090 129 E HN 0.141 nan 8.360 nan 0.000 0.506 130 D N 2.691 122.861 120.400 -0.385 0.000 2.434 130 D HA -0.014 4.627 4.640 0.002 0.000 0.252 130 D C -1.352 174.685 176.300 -0.438 0.000 1.185 130 D CA -1.363 52.357 54.000 -0.465 0.000 0.886 130 D CB 1.299 41.985 40.800 -0.190 0.000 1.148 130 D HN -0.004 nan 8.370 nan 0.000 0.483 131 P HA -0.038 nan 4.420 nan 0.000 0.233 131 P C 1.311 178.493 177.300 -0.198 0.000 1.167 131 P CA 0.425 63.330 63.100 -0.326 0.000 0.770 131 P CB 0.403 31.914 31.700 -0.314 0.000 0.837 132 L N -1.005 120.113 121.223 -0.176 0.000 2.592 132 L HA 0.237 4.578 4.340 0.002 0.000 0.227 132 L C 1.218 177.915 176.870 -0.288 0.000 1.127 132 L CA -0.465 54.291 54.840 -0.139 0.000 0.884 132 L CB -0.460 41.603 42.059 0.007 0.000 1.065 132 L HN -0.138 nan 8.230 nan 0.000 0.457 133 A N 0.585 123.268 122.820 -0.228 0.000 2.511 133 A HA 0.443 4.764 4.320 0.002 0.000 0.242 133 A C 0.808 178.233 177.584 -0.266 0.000 1.069 133 A CA 0.453 52.370 52.037 -0.200 0.000 0.763 133 A CB 0.086 18.996 19.000 -0.150 0.000 1.001 133 A HN 0.283 nan 8.150 nan 0.000 0.498 134 G N 0.409 109.053 108.800 -0.260 0.000 2.531 134 G HA2 0.428 4.389 3.960 0.002 0.000 0.281 134 G HA3 0.428 4.389 3.960 0.002 0.000 0.281 134 G C 0.975 175.782 174.900 -0.155 0.000 1.382 134 G CA -0.368 44.582 45.100 -0.250 0.000 1.045 134 G HN 0.635 nan 8.290 nan 0.000 0.533 135 I N -0.230 120.285 120.570 -0.092 0.000 2.127 135 I HA -0.189 3.982 4.170 0.002 0.000 0.241 135 I C 2.698 178.783 176.117 -0.053 0.000 1.075 135 I CA 1.140 62.439 61.300 -0.002 0.000 1.334 135 I CB -0.284 37.735 38.000 0.032 0.000 1.040 135 I HN 0.376 nan 8.210 nan 0.000 0.405 136 I N 1.120 121.604 120.570 -0.142 0.000 2.091 136 I HA -0.236 3.935 4.170 0.002 0.000 0.239 136 I C -0.206 175.812 176.117 -0.164 0.000 1.061 136 I CA 1.760 62.905 61.300 -0.258 0.000 1.317 136 I CB -2.031 35.656 38.000 -0.521 0.000 1.031 136 I HN 0.214 nan 8.210 nan 0.000 0.401 137 P HA -0.164 nan 4.420 nan 0.000 0.217 137 P C 1.456 178.827 177.300 0.119 0.000 1.150 137 P CA 1.641 64.788 63.100 0.078 0.000 0.832 137 P CB -0.200 31.591 31.700 0.153 0.000 0.787 138 R N -0.591 119.861 120.500 -0.081 0.000 2.092 138 R HA -0.036 4.306 4.340 0.002 0.000 0.231 138 R C 2.470 178.662 176.300 -0.180 0.000 1.119 138 R CA 1.788 57.719 56.100 -0.281 0.000 0.970 138 R CB -1.132 28.748 30.300 -0.700 0.000 0.864 138 R HN 0.219 nan 8.270 nan 0.000 0.440 139 T N 1.619 116.164 114.554 -0.016 0.000 2.737 139 T HA -0.062 4.289 4.350 0.002 0.000 0.265 139 T C 1.902 176.658 174.700 0.095 0.000 1.038 139 T CA 0.982 63.156 62.100 0.123 0.000 1.144 139 T CB -0.128 68.817 68.868 0.129 0.000 0.866 139 T HN 0.113 nan 8.240 nan 0.000 0.434 140 L N 0.088 121.382 121.223 0.119 0.000 2.046 140 L HA -0.131 4.210 4.340 0.002 0.000 0.208 140 L C 2.569 179.628 176.870 0.316 0.000 1.077 140 L CA 1.657 56.607 54.840 0.183 0.000 0.747 140 L CB -0.565 41.643 42.059 0.247 0.000 0.896 140 L HN 0.375 nan 8.230 nan 0.000 0.432 141 H N -0.600 118.635 119.070 0.275 0.000 2.389 141 H HA -0.138 4.420 4.556 0.002 0.000 0.299 141 H C 2.304 177.738 175.328 0.176 0.000 1.081 141 H CA 1.295 57.521 56.048 0.297 0.000 1.345 141 H CB 0.298 30.126 29.762 0.110 0.000 1.393 141 H HN 0.177 nan 8.280 nan 0.000 0.520 142 Q N 0.098 119.987 119.800 0.149 0.000 2.297 142 Q HA -0.040 4.301 4.340 0.002 0.000 0.204 142 Q C 2.488 178.476 176.000 -0.020 0.000 0.962 142 Q CA 0.790 56.639 55.803 0.076 0.000 0.879 142 Q CB 0.140 28.966 28.738 0.147 0.000 0.947 142 Q HN 0.624 nan 8.270 nan 0.000 0.462 143 I N -0.242 120.261 120.570 -0.112 0.000 2.286 143 I HA -0.247 3.924 4.170 0.002 0.000 0.248 143 I C 1.604 177.457 176.117 -0.439 0.000 1.115 143 I CA 1.088 62.187 61.300 -0.334 0.000 1.392 143 I CB -0.279 37.433 38.000 -0.479 0.000 1.065 143 I HN 0.061 nan 8.210 nan 0.000 0.418 144 F N 0.871 120.794 119.950 -0.045 0.000 2.259 144 F HA -0.107 4.421 4.527 0.001 0.000 0.298 144 F C 2.584 178.377 175.800 -0.012 0.000 1.088 144 F CA 0.898 58.926 58.000 0.047 0.000 1.358 144 F CB -0.459 38.587 39.000 0.076 0.000 1.040 144 F HN 0.006 nan 8.300 nan 0.000 0.505 145 E N 0.713 120.949 120.200 0.060 0.000 2.046 145 E HA -0.142 4.209 4.350 0.002 0.000 0.190 145 E C 2.116 178.723 176.600 0.012 0.000 0.982 145 E CA 0.967 57.380 56.400 0.021 0.000 0.800 145 E CB -0.338 29.357 29.700 -0.008 0.000 0.756 145 E HN 0.412 nan 8.360 nan 0.000 0.449 146 K N 0.405 120.785 120.400 -0.034 0.000 2.147 146 K HA -0.027 4.294 4.320 0.002 0.000 0.205 146 K C 1.782 178.335 176.600 -0.077 0.000 1.049 146 K CA 0.713 56.969 56.287 -0.053 0.000 0.936 146 K CB 0.012 32.467 32.500 -0.076 0.000 0.722 146 K HN 0.110 nan 8.250 nan 0.000 0.446 147 L N 0.972 122.102 121.223 -0.154 0.000 2.791 147 L HA 0.057 4.398 4.340 0.002 0.000 0.239 147 L C 1.941 178.916 176.870 0.175 0.000 1.203 147 L CA -0.163 54.592 54.840 -0.141 0.000 1.002 147 L CB 0.144 41.757 42.059 -0.744 0.000 1.295 147 L HN 0.132 nan 8.230 nan 0.000 0.504 148 T N 1.104 115.750 114.554 0.152 0.000 2.652 148 T HA -0.178 4.173 4.350 0.002 0.000 0.267 148 T C 0.773 175.575 174.700 0.170 0.000 1.039 148 T CA 2.258 64.477 62.100 0.199 0.000 1.153 148 T CB 0.037 68.978 68.868 0.122 0.000 0.863 148 T HN 0.633 nan 8.240 nan 0.000 0.428 149 D N -0.071 120.399 120.400 0.116 0.000 3.007 149 D HA 0.124 4.765 4.640 0.002 0.000 0.363 149 D C 0.234 176.577 176.300 0.073 0.000 1.474 149 D CA -0.488 53.568 54.000 0.093 0.000 0.767 149 D CB -1.124 39.717 40.800 0.068 0.000 1.227 149 D HN 0.420 nan 8.370 nan 0.000 0.471 150 N N 0.877 119.623 118.700 0.077 0.000 2.314 150 N HA 0.138 4.879 4.740 0.002 0.000 0.200 150 N C 1.425 176.970 175.510 0.058 0.000 1.135 150 N CA 0.446 53.528 53.050 0.053 0.000 0.835 150 N CB 0.079 38.587 38.487 0.035 0.000 0.989 150 N HN 0.406 nan 8.380 nan 0.000 0.478 151 G N -0.544 108.301 108.800 0.075 0.000 2.148 151 G HA2 -0.243 3.718 3.960 0.002 0.000 0.254 151 G HA3 -0.243 3.718 3.960 0.002 0.000 0.254 151 G C -0.292 174.657 174.900 0.083 0.000 0.981 151 G CA 0.598 45.739 45.100 0.069 0.000 0.670 151 G HN 0.447 nan 8.290 nan 0.000 0.528 152 T N 0.879 115.503 114.554 0.116 0.000 2.801 152 T HA 0.510 4.861 4.350 0.002 0.000 0.306 152 T C 0.071 174.919 174.700 0.246 0.000 1.020 152 T CA -0.302 61.880 62.100 0.137 0.000 0.948 152 T CB 1.723 70.649 68.868 0.096 0.000 0.962 152 T HN 0.391 nan 8.240 nan 0.000 0.465 153 E N 3.093 123.401 120.200 0.181 0.000 2.398 153 E HA 0.488 4.839 4.350 0.002 0.000 0.263 153 E C -0.576 176.192 176.600 0.280 0.000 1.046 153 E CA -0.140 56.357 56.400 0.160 0.000 0.908 153 E CB 0.317 30.062 29.700 0.074 0.000 0.963 153 E HN 0.551 nan 8.360 nan 0.000 0.431 154 F N 0.087 120.072 119.950 0.058 0.000 2.719 154 F HA 0.582 5.110 4.527 0.001 0.000 0.309 154 F C -1.348 174.499 175.800 0.079 0.000 1.138 154 F CA -0.916 57.121 58.000 0.061 0.000 0.943 154 F CB 0.870 39.889 39.000 0.031 0.000 1.304 154 F HN 0.299 nan 8.300 nan 0.000 0.445 155 S N 1.371 117.229 115.700 0.264 0.000 2.538 155 S HA 0.858 5.329 4.470 0.002 0.000 0.288 155 S C -1.756 172.995 174.600 0.253 0.000 1.108 155 S CA -0.682 57.612 58.200 0.156 0.000 0.971 155 S CB 1.615 64.850 63.200 0.058 0.000 1.041 155 S HN 0.907 nan 8.310 nan 0.000 0.483 156 V N 3.001 123.040 119.914 0.208 0.000 2.448 156 V HA 0.568 4.689 4.120 0.002 0.000 0.295 156 V C -0.313 175.842 176.094 0.101 0.000 1.025 156 V CA -0.596 61.800 62.300 0.161 0.000 0.859 156 V CB 1.438 33.341 31.823 0.134 0.000 0.988 156 V HN 0.926 nan 8.190 nan 0.000 0.431 157 K N 3.306 123.760 120.400 0.091 0.000 2.345 157 K HA 0.763 5.084 4.320 0.002 0.000 0.255 157 K C -0.782 175.831 176.600 0.020 0.000 0.934 157 K CA -0.620 55.693 56.287 0.044 0.000 0.801 157 K CB 2.461 34.992 32.500 0.052 0.000 1.137 157 K HN 0.632 nan 8.250 nan 0.000 0.424 158 V N -1.341 118.558 119.914 -0.026 0.000 2.994 158 V HA 0.759 4.880 4.120 0.002 0.000 0.318 158 V C -0.409 175.541 176.094 -0.239 0.000 1.085 158 V CA -0.575 61.640 62.300 -0.143 0.000 0.998 158 V CB 1.955 33.695 31.823 -0.138 0.000 1.063 158 V HN 0.636 nan 8.190 nan 0.000 0.447 159 S N 2.090 117.535 115.700 -0.426 0.000 2.543 159 S HA 0.672 5.143 4.470 0.002 0.000 0.271 159 S C -1.385 172.923 174.600 -0.486 0.000 1.148 159 S CA -0.370 57.632 58.200 -0.331 0.000 0.914 159 S CB 1.596 64.693 63.200 -0.172 0.000 1.096 159 S HN 1.000 nan 8.310 nan 0.000 0.471 160 L N 4.048 125.084 121.223 -0.310 0.000 2.384 160 L HA 0.636 4.977 4.340 0.002 0.000 0.261 160 L C -1.427 175.429 176.870 -0.024 0.000 1.024 160 L CA -0.660 54.064 54.840 -0.193 0.000 0.899 160 L CB 0.728 42.726 42.059 -0.101 0.000 1.243 160 L HN 0.627 nan 8.230 nan 0.000 0.449 161 L N 4.428 125.655 121.223 0.006 0.000 2.272 161 L HA 0.571 4.912 4.340 0.002 0.000 0.289 161 L C -0.470 176.480 176.870 0.133 0.000 1.032 161 L CA 0.302 55.183 54.840 0.068 0.000 0.810 161 L CB 1.056 43.139 42.059 0.040 0.000 1.205 161 L HN 0.609 nan 8.230 nan 0.000 0.422 162 E N 5.719 126.043 120.200 0.206 0.000 2.238 162 E HA 0.529 4.880 4.350 0.002 0.000 0.267 162 E C -1.155 175.652 176.600 0.345 0.000 0.887 162 E CA -0.718 55.845 56.400 0.271 0.000 0.769 162 E CB 2.609 32.497 29.700 0.313 0.000 1.187 162 E HN 0.514 nan 8.360 nan 0.000 0.416 163 I N 2.191 122.948 120.570 0.313 0.000 2.441 163 I HA 0.401 4.572 4.170 0.002 0.000 0.295 163 I C -1.183 175.156 176.117 0.369 0.000 0.994 163 I CA -1.014 60.480 61.300 0.323 0.000 1.144 163 I CB 1.131 39.278 38.000 0.245 0.000 1.314 163 I HN 0.515 nan 8.210 nan 0.000 0.445 164 Y N 5.979 126.455 120.300 0.293 0.000 2.358 164 Y HA 0.250 4.801 4.550 0.002 0.000 0.324 164 Y C 0.209 176.243 175.900 0.225 0.000 1.123 164 Y CA -1.011 57.218 58.100 0.216 0.000 1.067 164 Y CB 1.136 39.751 38.460 0.257 0.000 1.230 164 Y HN 0.726 nan 8.280 nan 0.000 0.429 165 N N 3.891 122.380 118.700 -0.352 0.000 2.727 165 N HA -0.214 4.527 4.740 0.002 0.000 0.249 165 N C -0.476 175.046 175.510 0.020 0.000 1.048 165 N CA 1.665 54.611 53.050 -0.174 0.000 0.714 165 N CB -0.570 37.863 38.487 -0.090 0.000 0.959 165 N HN 0.780 nan 8.380 nan 0.000 0.544 166 E N -2.214 118.007 120.200 0.034 0.000 2.586 166 E HA -0.252 4.099 4.350 0.002 0.000 0.259 166 E C -0.640 175.976 176.600 0.026 0.000 1.107 166 E CA 1.510 57.931 56.400 0.035 0.000 0.754 166 E CB -1.501 28.204 29.700 0.009 0.000 1.335 166 E HN 0.828 nan 8.360 nan 0.000 0.411 167 E N -0.561 119.678 120.200 0.066 0.000 2.320 167 E HA 0.685 5.036 4.350 0.002 0.000 0.264 167 E C 0.010 176.503 176.600 -0.177 0.000 0.923 167 E CA -0.930 55.416 56.400 -0.091 0.000 0.796 167 E CB 1.534 31.167 29.700 -0.112 0.000 1.262 167 E HN -0.039 nan 8.360 nan 0.000 0.428 168 L N 1.756 122.737 121.223 -0.403 0.000 2.346 168 L HA 0.579 4.920 4.340 0.002 0.000 0.276 168 L C -1.018 175.540 176.870 -0.519 0.000 1.006 168 L CA -0.643 54.031 54.840 -0.276 0.000 0.817 168 L CB 0.692 42.673 42.059 -0.129 0.000 1.272 168 L HN 0.417 nan 8.230 nan 0.000 0.421 169 F N 0.074 120.079 119.950 0.092 0.000 2.577 169 F HA 0.392 4.920 4.527 0.002 0.000 0.318 169 F C -0.162 175.671 175.800 0.056 0.000 1.065 169 F CA -0.812 57.233 58.000 0.074 0.000 0.929 169 F CB 1.881 40.941 39.000 0.100 0.000 1.237 169 F HN 0.334 nan 8.300 nan 0.000 0.468 170 D N 2.334 122.863 120.400 0.216 0.000 2.349 170 D HA 0.247 4.888 4.640 0.002 0.000 0.232 170 D C -0.196 176.165 176.300 0.101 0.000 1.071 170 D CA -0.176 53.891 54.000 0.112 0.000 0.832 170 D CB 1.392 42.229 40.800 0.062 0.000 1.086 170 D HN 0.349 nan 8.370 nan 0.000 0.504 171 L N 4.542 125.811 121.223 0.078 0.000 2.728 171 L HA 0.216 4.557 4.340 0.002 0.000 0.235 171 L C 0.932 177.811 176.870 0.014 0.000 1.197 171 L CA 0.345 55.214 54.840 0.048 0.000 0.992 171 L CB -0.267 41.832 42.059 0.067 0.000 1.263 171 L HN 0.569 nan 8.230 nan 0.000 0.484 172 L N -1.251 119.972 121.223 0.001 0.000 3.135 172 L HA 0.223 4.564 4.340 0.002 0.000 0.279 172 L C 0.615 177.478 176.870 -0.012 0.000 1.200 172 L CA 0.043 54.873 54.840 -0.017 0.000 1.016 172 L CB 0.593 42.623 42.059 -0.049 0.000 1.391 172 L HN 0.237 nan 8.230 nan 0.000 0.588 173 N N 2.538 121.238 118.700 0.000 0.000 2.462 173 N HA 0.183 4.924 4.740 0.002 0.000 0.242 173 N C -1.704 173.806 175.510 0.000 0.000 1.010 173 N CA -1.405 51.647 53.050 0.003 0.000 0.939 173 N CB 1.636 40.131 38.487 0.013 0.000 1.127 173 N HN -0.079 nan 8.380 nan 0.000 0.509 174 P HA 0.030 nan 4.420 nan 0.000 0.241 174 P C 0.464 177.761 177.300 -0.005 0.000 1.191 174 P CA 0.524 63.619 63.100 -0.008 0.000 0.771 174 P CB 0.530 32.224 31.700 -0.009 0.000 0.929 175 S N -0.086 115.614 115.700 -0.000 0.000 2.406 175 S HA 0.014 4.485 4.470 0.002 0.000 0.224 175 S C 1.343 175.945 174.600 0.004 0.000 1.030 175 S CA 0.422 58.623 58.200 0.002 0.000 0.958 175 S CB -0.325 62.878 63.200 0.004 0.000 0.811 175 S HN 0.378 nan 8.310 nan 0.000 0.489 176 S N 2.224 117.930 115.700 0.010 0.000 2.713 176 S HA 0.541 5.012 4.470 0.002 0.000 0.283 176 S C -0.784 173.824 174.600 0.013 0.000 1.161 176 S CA -0.912 57.298 58.200 0.017 0.000 0.999 176 S CB 0.953 64.171 63.200 0.030 0.000 1.039 176 S HN 0.346 nan 8.310 nan 0.000 0.548 177 D N -0.918 119.493 120.400 0.017 0.000 2.442 177 D HA 0.266 4.907 4.640 0.002 0.000 0.254 177 D C 1.252 177.565 176.300 0.022 0.000 1.069 177 D CA -0.839 53.161 54.000 0.001 0.000 1.017 177 D CB 0.583 41.378 40.800 -0.009 0.000 1.172 177 D HN 0.614 nan 8.370 nan 0.000 0.561 178 V N -1.616 118.277 119.914 -0.035 0.000 3.541 178 V HA 0.001 4.122 4.120 0.002 0.000 0.272 178 V C 1.040 177.136 176.094 0.003 0.000 1.215 178 V CA 1.270 63.523 62.300 -0.079 0.000 1.176 178 V CB -1.521 30.128 31.823 -0.291 0.000 0.854 178 V HN 0.567 nan 8.190 nan 0.000 0.496 179 S N -1.127 114.622 115.700 0.083 0.000 2.540 179 S HA 0.293 4.764 4.470 0.002 0.000 0.218 179 S C 0.423 175.140 174.600 0.196 0.000 0.977 179 S CA -0.330 57.956 58.200 0.143 0.000 0.918 179 S CB -0.248 62.984 63.200 0.054 0.000 0.806 179 S HN 0.728 nan 8.310 nan 0.000 0.496 180 E N 2.612 122.929 120.200 0.195 0.000 2.063 180 E HA 0.289 4.640 4.350 0.002 0.000 0.265 180 E C -0.351 176.283 176.600 0.056 0.000 0.919 180 E CA -0.508 55.957 56.400 0.107 0.000 0.756 180 E CB 0.934 30.676 29.700 0.069 0.000 1.120 180 E HN 0.435 nan 8.360 nan 0.000 0.414 181 R N 2.541 122.990 120.500 -0.085 0.000 2.615 181 R HA 0.419 4.760 4.340 0.002 0.000 0.270 181 R C 0.101 176.289 176.300 -0.187 0.000 1.081 181 R CA -0.391 55.498 56.100 -0.351 0.000 1.154 181 R CB 0.693 30.759 30.300 -0.389 0.000 1.063 181 R HN 0.309 nan 8.270 nan 0.000 0.519 182 L N 0.932 122.029 121.223 -0.210 0.000 2.334 182 L HA 0.348 4.689 4.340 0.002 0.000 0.270 182 L C 0.138 176.938 176.870 -0.117 0.000 1.018 182 L CA -0.966 53.813 54.840 -0.102 0.000 0.811 182 L CB 1.616 43.638 42.059 -0.062 0.000 1.271 182 L HN 0.435 nan 8.230 nan 0.000 0.443 183 Q N 1.840 121.598 119.800 -0.070 0.000 2.245 183 Q HA 0.552 4.893 4.340 0.002 0.000 0.256 183 Q C -0.890 174.947 176.000 -0.270 0.000 0.942 183 Q CA -0.386 55.295 55.803 -0.203 0.000 0.896 183 Q CB 2.795 31.457 28.738 -0.127 0.000 1.272 183 Q HN 0.482 nan 8.270 nan 0.000 0.442 184 M N 2.758 122.057 119.600 -0.502 0.000 2.383 184 M HA 0.591 5.072 4.480 0.002 0.000 0.325 184 M C -1.869 174.050 176.300 -0.635 0.000 1.092 184 M CA -0.459 54.633 55.300 -0.348 0.000 0.961 184 M CB 1.005 33.497 32.600 -0.180 0.000 1.672 184 M HN 0.584 nan 8.290 nan 0.000 0.438 185 F N 0.691 120.636 119.950 -0.008 0.000 2.613 185 F HA 0.453 4.981 4.527 0.002 0.000 0.314 185 F C -0.437 175.360 175.800 -0.005 0.000 1.075 185 F CA -1.036 56.961 58.000 -0.005 0.000 0.945 185 F CB 1.225 40.222 39.000 -0.006 0.000 1.310 185 F HN 0.435 nan 8.300 nan 0.000 0.467 186 D N 0.928 121.443 120.400 0.191 0.000 2.350 186 D HA 0.038 4.679 4.640 0.002 0.000 0.249 186 D C -0.704 175.651 176.300 0.091 0.000 1.119 186 D CA 0.093 54.154 54.000 0.101 0.000 0.886 186 D CB 1.109 41.952 40.800 0.072 0.000 1.195 186 D HN 0.398 nan 8.370 nan 0.000 0.437 187 D N 2.359 122.792 120.400 0.056 0.000 2.339 187 D HA 0.079 4.720 4.640 0.002 0.000 0.256 187 D C -1.648 174.664 176.300 0.021 0.000 1.214 187 D CA -2.026 51.995 54.000 0.035 0.000 0.877 187 D CB 1.447 42.261 40.800 0.022 0.000 1.111 187 D HN -0.025 nan 8.370 nan 0.000 0.478 188 P HA -0.151 nan 4.420 nan 0.000 0.216 188 P C 1.209 178.511 177.300 0.003 0.000 1.153 188 P CA 1.283 64.386 63.100 0.006 0.000 0.858 188 P CB 0.261 31.957 31.700 -0.006 0.000 0.789 189 R N -0.361 120.139 120.500 -0.000 0.000 2.096 189 R HA -0.115 4.226 4.340 0.002 0.000 0.240 189 R C 0.278 176.578 176.300 -0.001 0.000 1.139 189 R CA 1.602 57.701 56.100 -0.002 0.000 0.952 189 R CB -0.913 29.385 30.300 -0.003 0.000 0.854 189 R HN 0.455 nan 8.270 nan 0.000 0.436 190 N N -0.894 117.806 118.700 -0.001 0.000 2.616 190 N HA 0.114 4.855 4.740 0.002 0.000 0.281 190 N C -0.477 175.030 175.510 -0.004 0.000 1.145 190 N CA -0.603 52.445 53.050 -0.004 0.000 0.919 190 N CB 1.420 39.902 38.487 -0.009 0.000 1.509 190 N HN -0.332 nan 8.380 nan 0.000 0.537 191 K N 0.958 121.357 120.400 -0.001 0.000 2.442 191 K HA -0.159 4.162 4.320 0.002 0.000 0.199 191 K C 1.485 178.073 176.600 -0.020 0.000 1.044 191 K CA 0.594 56.881 56.287 0.001 0.000 0.941 191 K CB -0.063 32.443 32.500 0.009 0.000 0.759 191 K HN 0.704 nan 8.250 nan 0.000 0.472 192 R N 0.763 121.243 120.500 -0.034 0.000 2.120 192 R HA -0.074 4.267 4.340 0.002 0.000 0.234 192 R C 1.023 177.280 176.300 -0.070 0.000 1.123 192 R CA 1.317 57.376 56.100 -0.069 0.000 0.975 192 R CB -0.019 30.245 30.300 -0.061 0.000 0.866 192 R HN 0.160 nan 8.270 nan 0.000 0.446 193 G N -0.399 108.379 108.800 -0.037 0.000 2.753 193 G HA2 0.495 4.456 3.960 0.002 0.000 0.285 193 G HA3 0.495 4.456 3.960 0.002 0.000 0.285 193 G C -1.422 173.475 174.900 -0.004 0.000 1.344 193 G CA -0.446 44.639 45.100 -0.025 0.000 1.050 193 G HN 0.097 nan 8.290 nan 0.000 0.532 194 V N -0.830 119.090 119.914 0.010 0.000 3.147 194 V HA 0.580 4.701 4.120 0.002 0.000 0.306 194 V C -1.511 174.614 176.094 0.052 0.000 1.209 194 V CA -0.927 61.394 62.300 0.035 0.000 1.023 194 V CB 2.224 34.061 31.823 0.023 0.000 1.059 194 V HN 0.540 nan 8.190 nan 0.000 0.435 195 I N 5.027 125.656 120.570 0.098 0.000 2.406 195 I HA 0.487 4.658 4.170 0.002 0.000 0.290 195 I C -0.711 175.504 176.117 0.162 0.000 0.999 195 I CA -0.422 60.947 61.300 0.115 0.000 1.124 195 I CB 1.446 39.517 38.000 0.119 0.000 1.289 195 I HN 0.412 nan 8.210 nan 0.000 0.441 196 I N 6.054 126.687 120.570 0.105 0.000 2.330 196 I HA 0.239 4.410 4.170 0.002 0.000 0.286 196 I C 0.580 176.763 176.117 0.109 0.000 1.025 196 I CA -0.433 60.925 61.300 0.097 0.000 1.197 196 I CB 0.759 38.782 38.000 0.040 0.000 1.358 196 I HN 0.410 nan 8.210 nan 0.000 0.467 197 K N 5.202 125.712 120.400 0.183 0.000 2.383 197 K HA 0.385 4.706 4.320 0.002 0.000 0.286 197 K C 1.142 177.792 176.600 0.083 0.000 1.051 197 K CA 0.926 57.301 56.287 0.147 0.000 0.974 197 K CB 0.180 32.832 32.500 0.255 0.000 0.968 197 K HN 0.893 nan 8.250 nan 0.000 0.475 198 G N 3.187 112.017 108.800 0.050 0.000 2.234 198 G HA2 -0.254 3.707 3.960 0.002 0.000 0.235 198 G HA3 -0.254 3.707 3.960 0.002 0.000 0.235 198 G C -0.208 174.705 174.900 0.022 0.000 0.997 198 G CA 0.010 45.130 45.100 0.032 0.000 0.623 198 G HN 0.583 nan 8.290 nan 0.000 0.514 199 L N 2.693 123.929 121.223 0.022 0.000 2.562 199 L HA 0.445 4.786 4.340 0.002 0.000 0.271 199 L C 0.496 177.366 176.870 0.000 0.000 1.167 199 L CA -0.408 54.439 54.840 0.011 0.000 0.917 199 L CB 0.179 42.244 42.059 0.010 0.000 1.187 199 L HN 0.221 nan 8.230 nan 0.000 0.482 200 E N 4.934 125.131 120.200 -0.006 0.000 2.383 200 E HA 0.168 4.519 4.350 0.002 0.000 0.264 200 E C -0.579 176.003 176.600 -0.030 0.000 1.050 200 E CA 0.087 56.479 56.400 -0.014 0.000 0.896 200 E CB 0.613 30.305 29.700 -0.012 0.000 0.982 200 E HN 0.559 nan 8.360 nan 0.000 0.424 201 E N 1.909 122.093 120.200 -0.027 0.000 2.218 201 E HA 0.337 4.688 4.350 0.002 0.000 0.263 201 E C -0.697 175.885 176.600 -0.031 0.000 0.879 201 E CA -0.700 55.678 56.400 -0.036 0.000 0.762 201 E CB 1.436 31.124 29.700 -0.019 0.000 1.166 201 E HN 0.191 nan 8.360 nan 0.000 0.415 202 I N 2.194 122.739 120.570 -0.041 0.000 2.336 202 I HA 0.117 4.288 4.170 0.002 0.000 0.292 202 I C 0.308 176.400 176.117 -0.043 0.000 0.991 202 I CA -0.114 61.168 61.300 -0.030 0.000 1.227 202 I CB 1.684 39.670 38.000 -0.023 0.000 1.366 202 I HN 0.338 nan 8.210 nan 0.000 0.466 203 T N 5.849 120.353 114.554 -0.083 0.000 2.851 203 T HA 0.335 4.687 4.350 0.002 0.000 0.298 203 T C -0.025 174.496 174.700 -0.299 0.000 0.977 203 T CA -0.352 61.628 62.100 -0.200 0.000 1.126 203 T CB 0.558 69.233 68.868 -0.320 0.000 0.916 203 T HN 0.231 nan 8.240 nan 0.000 0.529 204 V N 5.539 125.368 119.914 -0.142 0.000 2.318 204 V HA 0.172 4.293 4.120 0.002 0.000 0.271 204 V C 1.132 177.238 176.094 0.019 0.000 1.030 204 V CA -0.651 61.657 62.300 0.014 0.000 0.844 204 V CB 0.422 32.413 31.823 0.280 0.000 1.015 204 V HN 0.931 nan 8.190 nan 0.000 0.460 205 H N 3.825 122.958 119.070 0.105 0.000 2.395 205 H HA 0.021 4.578 4.556 0.002 0.000 0.299 205 H C 0.739 176.015 175.328 -0.087 0.000 1.070 205 H CA 1.570 57.639 56.048 0.035 0.000 1.356 205 H CB 0.428 30.183 29.762 -0.013 0.000 1.401 205 H HN 0.817 nan 8.280 nan 0.000 0.524 206 N N -0.751 117.826 118.700 -0.204 0.000 3.039 206 N HA 0.048 4.789 4.740 0.002 0.000 0.257 206 N C 0.388 175.348 175.510 -0.917 0.000 1.497 206 N CA -0.765 51.878 53.050 -0.679 0.000 0.861 206 N CB 0.980 39.301 38.487 -0.277 0.000 1.479 206 N HN -0.080 nan 8.380 nan 0.000 0.547 207 K N -1.499 118.373 120.400 -0.881 0.000 2.439 207 K HA 0.010 4.331 4.320 0.002 0.000 0.197 207 K C -0.493 176.192 176.600 0.143 0.000 1.041 207 K CA 1.052 57.188 56.287 -0.252 0.000 0.970 207 K CB -0.191 32.286 32.500 -0.038 0.000 0.773 207 K HN 0.407 nan 8.250 nan 0.000 0.479 208 D N 1.607 122.028 120.400 0.033 0.000 2.325 208 D HA 0.017 4.658 4.640 0.002 0.000 0.234 208 D C 0.514 176.865 176.300 0.085 0.000 1.122 208 D CA 0.435 54.516 54.000 0.134 0.000 0.850 208 D CB 0.542 41.389 40.800 0.079 0.000 0.921 208 D HN 0.475 nan 8.370 nan 0.000 0.513 209 E N -0.584 119.641 120.200 0.042 0.000 2.474 209 E HA -0.017 4.334 4.350 0.002 0.000 0.215 209 E C 2.059 178.650 176.600 -0.014 0.000 0.867 209 E CA 0.018 56.434 56.400 0.027 0.000 1.135 209 E CB 0.845 30.578 29.700 0.055 0.000 1.147 209 E HN 0.085 nan 8.360 nan 0.000 0.534 210 V N 0.460 120.362 119.914 -0.020 0.000 2.490 210 V HA -0.262 3.859 4.120 0.002 0.000 0.250 210 V C 2.041 177.931 176.094 -0.339 0.000 1.061 210 V CA 1.592 63.836 62.300 -0.093 0.000 1.064 210 V CB -0.543 31.300 31.823 0.034 0.000 0.670 210 V HN 0.260 nan 8.190 nan 0.000 0.461 211 Y N 1.154 120.984 120.300 -0.783 0.000 2.163 211 Y HA -0.157 4.394 4.550 0.002 0.000 0.288 211 Y C 2.800 178.477 175.900 -0.372 0.000 1.136 211 Y CA 2.432 60.015 58.100 -0.862 0.000 1.147 211 Y CB -0.514 37.206 38.460 -1.233 0.000 0.987 211 Y HN 0.438 nan 8.280 nan 0.000 0.509 212 Q N 0.138 119.802 119.800 -0.227 0.000 2.077 212 Q HA -0.221 4.120 4.340 0.002 0.000 0.206 212 Q C 2.175 178.064 176.000 -0.186 0.000 0.989 212 Q CA 2.693 58.390 55.803 -0.177 0.000 0.853 212 Q CB -0.371 28.334 28.738 -0.056 0.000 0.907 212 Q HN 0.643 nan 8.270 nan 0.000 0.418 213 I N 0.354 120.845 120.570 -0.131 0.000 2.361 213 I HA -0.292 3.879 4.170 0.002 0.000 0.251 213 I C 2.047 178.115 176.117 -0.082 0.000 1.133 213 I CA 0.854 62.112 61.300 -0.070 0.000 1.413 213 I CB -0.242 37.757 38.000 -0.001 0.000 1.073 213 I HN 0.294 nan 8.210 nan 0.000 0.424 214 L N 0.127 121.245 121.223 -0.175 0.000 2.156 214 L HA -0.148 4.193 4.340 0.002 0.000 0.208 214 L C 2.447 179.173 176.870 -0.240 0.000 1.095 214 L CA 1.207 55.941 54.840 -0.177 0.000 0.770 214 L CB -0.499 41.391 42.059 -0.282 0.000 0.914 214 L HN 0.244 nan 8.230 nan 0.000 0.439 215 E N 0.432 120.407 120.200 -0.374 0.000 2.047 215 E HA -0.211 4.140 4.350 0.002 0.000 0.191 215 E C 2.175 178.678 176.600 -0.161 0.000 0.987 215 E CA 1.090 57.301 56.400 -0.315 0.000 0.799 215 E CB 0.113 29.586 29.700 -0.377 0.000 0.752 215 E HN 0.361 nan 8.360 nan 0.000 0.449 216 K N -0.168 120.157 120.400 -0.125 0.000 2.103 216 K HA -0.128 4.193 4.320 0.002 0.000 0.207 216 K C 2.128 178.696 176.600 -0.054 0.000 1.048 216 K CA 1.117 57.360 56.287 -0.075 0.000 0.930 216 K CB -0.229 32.238 32.500 -0.056 0.000 0.716 216 K HN 0.151 nan 8.250 nan 0.000 0.444 217 G N 1.106 109.882 108.800 -0.041 0.000 2.404 217 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 217 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 217 G C 1.635 176.524 174.900 -0.017 0.000 1.174 217 G CA 0.885 45.981 45.100 -0.007 0.000 0.780 217 G HN 0.349 nan 8.290 nan 0.000 0.537 218 A N 1.260 124.057 122.820 -0.039 0.000 1.908 218 A HA 0.190 4.511 4.320 0.002 0.000 0.218 218 A C 2.831 180.386 177.584 -0.049 0.000 1.181 218 A CA 2.477 54.490 52.037 -0.038 0.000 0.627 218 A CB -0.892 18.072 19.000 -0.060 0.000 0.818 218 A HN 0.815 nan 8.150 nan 0.000 0.445 219 A N -0.350 122.434 122.820 -0.060 0.000 1.858 219 A HA -0.203 4.118 4.320 0.002 0.000 0.216 219 A C 2.147 179.689 177.584 -0.071 0.000 1.190 219 A CA 2.095 54.096 52.037 -0.060 0.000 0.617 219 A CB -0.553 18.412 19.000 -0.057 0.000 0.827 219 A HN 0.532 nan 8.150 nan 0.000 0.443 220 K N -0.616 119.743 120.400 -0.068 0.000 2.152 220 K HA -0.181 4.141 4.320 0.002 0.000 0.206 220 K C 2.291 178.810 176.600 -0.135 0.000 1.048 220 K CA 1.586 57.822 56.287 -0.085 0.000 0.933 220 K CB -0.153 32.312 32.500 -0.059 0.000 0.721 220 K HN 0.465 nan 8.250 nan 0.000 0.447 221 R N -0.237 120.197 120.500 -0.110 0.000 2.148 221 R HA -0.072 4.269 4.340 0.002 0.000 0.223 221 R C 1.617 177.802 176.300 -0.192 0.000 1.088 221 R CA 1.620 57.635 56.100 -0.143 0.000 0.985 221 R CB -0.058 30.234 30.300 -0.014 0.000 0.880 221 R HN 0.144 nan 8.270 nan 0.000 0.451 222 T N -0.154 114.322 114.554 -0.129 0.000 2.777 222 T HA -0.144 4.207 4.350 0.002 0.000 0.266 222 T C 1.807 176.408 174.700 -0.165 0.000 1.040 222 T CA 1.888 63.918 62.100 -0.117 0.000 1.141 222 T CB -0.328 68.494 68.868 -0.076 0.000 0.868 222 T HN 0.565 nan 8.240 nan 0.000 0.444 223 T N 0.964 115.412 114.554 -0.176 0.000 2.833 223 T HA 0.025 4.376 4.350 0.002 0.000 0.269 223 T C 2.208 176.730 174.700 -0.297 0.000 1.054 223 T CA 1.201 63.187 62.100 -0.191 0.000 1.135 223 T CB -0.512 68.260 68.868 -0.159 0.000 0.869 223 T HN 0.306 nan 8.240 nan 0.000 0.466 224 A N 2.153 124.706 122.820 -0.445 0.000 1.858 224 A HA 0.285 4.606 4.320 0.002 0.000 0.216 224 A C 2.931 180.074 177.584 -0.736 0.000 1.190 224 A CA 2.189 53.751 52.037 -0.793 0.000 0.617 224 A CB -1.600 16.598 19.000 -1.337 0.000 0.827 224 A HN 0.851 nan 8.150 nan 0.000 0.443 225 A N -1.030 121.474 122.820 -0.527 0.000 1.917 225 A HA -0.157 4.164 4.320 0.002 0.000 0.219 225 A C 2.298 179.773 177.584 -0.181 0.000 1.182 225 A CA 2.521 54.417 52.037 -0.236 0.000 0.633 225 A CB -1.437 17.509 19.000 -0.090 0.000 0.819 225 A HN 0.465 nan 8.150 nan 0.000 0.448 226 T N 0.150 114.593 114.554 -0.185 0.000 2.684 226 T HA -0.101 4.250 4.350 0.002 0.000 0.267 226 T C 1.749 176.365 174.700 -0.140 0.000 1.036 226 T CA 1.378 63.399 62.100 -0.132 0.000 1.148 226 T CB -0.204 68.591 68.868 -0.121 0.000 0.863 226 T HN 0.222 nan 8.240 nan 0.000 0.436 227 L N -0.353 120.746 121.223 -0.206 0.000 2.131 227 L HA 0.277 4.618 4.340 0.002 0.000 0.206 227 L C 0.894 177.648 176.870 -0.193 0.000 1.087 227 L CA 1.289 56.014 54.840 -0.192 0.000 0.767 227 L CB -0.637 41.282 42.059 -0.234 0.000 0.917 227 L HN 0.369 nan 8.230 nan 0.000 0.441 228 M N 0.219 119.652 119.600 -0.279 0.000 2.364 228 M HA 0.259 4.740 4.480 0.002 0.000 0.334 228 M C -0.296 175.948 176.300 -0.094 0.000 1.107 228 M CA -0.621 54.519 55.300 -0.267 0.000 0.988 228 M CB 1.582 33.741 32.600 -0.735 0.000 1.673 228 M HN -0.057 nan 8.290 nan 0.000 0.441 229 N N 2.064 120.794 118.700 0.049 0.000 2.454 229 N HA 0.222 4.963 4.740 0.002 0.000 0.260 229 N C 0.561 176.177 175.510 0.177 0.000 1.218 229 N CA 0.485 53.598 53.050 0.106 0.000 0.904 229 N CB 0.667 39.226 38.487 0.119 0.000 1.065 229 N HN 0.944 nan 8.380 nan 0.000 0.462 230 A N 1.116 124.005 122.820 0.115 0.000 2.799 230 A HA -0.314 4.007 4.320 0.002 0.000 0.287 230 A C 1.237 178.916 177.584 0.157 0.000 1.484 230 A CA 1.226 53.328 52.037 0.110 0.000 0.813 230 A CB -2.572 16.476 19.000 0.080 0.000 1.009 230 A HN 0.825 nan 8.150 nan 0.000 0.545 231 Y N 1.676 121.991 120.300 0.026 0.000 2.002 231 Y HA -0.368 4.183 4.550 0.002 0.000 0.268 231 Y C 2.718 178.637 175.900 0.032 0.000 1.177 231 Y CA 3.724 61.818 58.100 -0.011 0.000 1.111 231 Y CB -0.484 37.850 38.460 -0.210 0.000 0.952 231 Y HN 0.922 nan 8.280 nan 0.000 0.491 232 S N -0.919 114.827 115.700 0.078 0.000 2.387 232 S HA -0.252 4.219 4.470 0.002 0.000 0.230 232 S C 2.024 176.570 174.600 -0.090 0.000 1.035 232 S CA 1.526 59.718 58.200 -0.013 0.000 1.014 232 S CB -1.171 62.064 63.200 0.058 0.000 0.836 232 S HN 0.613 nan 8.310 nan 0.000 0.466 233 S N 0.464 116.126 115.700 -0.063 0.000 2.528 233 S HA 0.261 4.732 4.470 0.002 0.000 0.219 233 S C 1.653 176.170 174.600 -0.138 0.000 0.985 233 S CA -0.219 57.926 58.200 -0.091 0.000 0.914 233 S CB -0.101 63.064 63.200 -0.058 0.000 0.776 233 S HN 0.487 nan 8.310 nan 0.000 0.526 234 R N 1.386 121.805 120.500 -0.135 0.000 2.404 234 R HA 0.305 4.646 4.340 0.002 0.000 0.237 234 R C 0.182 176.303 176.300 -0.299 0.000 0.907 234 R CA 0.432 56.421 56.100 -0.185 0.000 1.063 234 R CB 0.872 31.119 30.300 -0.089 0.000 1.134 234 R HN 0.551 nan 8.270 nan 0.000 0.529 235 S N -0.531 114.967 115.700 -0.336 0.000 2.651 235 S HA 0.379 4.850 4.470 0.002 0.000 0.291 235 S C -0.493 173.879 174.600 -0.381 0.000 1.141 235 S CA -0.829 57.159 58.200 -0.354 0.000 1.027 235 S CB 1.354 64.175 63.200 -0.630 0.000 1.043 235 S HN 0.095 nan 8.310 nan 0.000 0.530 236 H N 1.098 120.156 119.070 -0.020 0.000 2.459 236 H HA 0.580 5.137 4.556 0.002 0.000 0.332 236 H C -0.377 174.990 175.328 0.065 0.000 1.094 236 H CA -0.417 55.652 56.048 0.035 0.000 1.224 236 H CB 1.726 31.529 29.762 0.069 0.000 1.449 236 H HN 0.828 nan 8.280 nan 0.000 0.484 237 S N 1.945 117.757 115.700 0.186 0.000 2.561 237 S HA 0.476 4.947 4.470 0.002 0.000 0.303 237 S C -0.592 174.106 174.600 0.165 0.000 1.110 237 S CA -0.803 57.495 58.200 0.164 0.000 1.034 237 S CB 1.399 64.683 63.200 0.139 0.000 1.010 237 S HN 0.254 nan 8.310 nan 0.000 0.482 238 V N 4.439 124.440 119.914 0.145 0.000 2.326 238 V HA 0.437 4.558 4.120 0.002 0.000 0.281 238 V C -1.003 175.157 176.094 0.111 0.000 1.015 238 V CA -0.584 61.784 62.300 0.112 0.000 0.823 238 V CB 0.455 32.321 31.823 0.072 0.000 1.009 238 V HN 0.906 nan 8.190 nan 0.000 0.436 239 F N 4.150 124.110 119.950 0.017 0.000 2.371 239 F HA 0.577 5.105 4.527 0.002 0.000 0.363 239 F C 0.624 176.424 175.800 0.000 0.000 1.122 239 F CA 0.052 58.061 58.000 0.014 0.000 1.129 239 F CB 1.026 40.033 39.000 0.012 0.000 1.173 239 F HN 0.431 nan 8.300 nan 0.000 0.489 240 S N 4.912 120.541 115.700 -0.119 0.000 2.475 240 S HA 0.614 5.085 4.470 0.002 0.000 0.298 240 S C -0.924 173.674 174.600 -0.003 0.000 1.119 240 S CA -0.756 57.438 58.200 -0.009 0.000 1.085 240 S CB 1.849 65.019 63.200 -0.050 0.000 1.028 240 S HN 0.546 nan 8.310 nan 0.000 0.489 241 V N 4.079 124.051 119.914 0.097 0.000 2.380 241 V HA 0.510 4.631 4.120 0.002 0.000 0.286 241 V C -0.711 175.407 176.094 0.041 0.000 1.015 241 V CA -0.148 62.213 62.300 0.101 0.000 0.834 241 V CB 1.202 33.132 31.823 0.178 0.000 1.009 241 V HN 0.911 nan 8.190 nan 0.000 0.428 242 T N 8.436 123.009 114.554 0.031 0.000 2.799 242 T HA 0.610 4.961 4.350 0.002 0.000 0.286 242 T C -0.156 174.564 174.700 0.033 0.000 0.973 242 T CA -0.057 62.046 62.100 0.005 0.000 1.035 242 T CB 0.985 69.865 68.868 0.019 0.000 0.932 242 T HN 0.571 nan 8.240 nan 0.000 0.469 243 I N 3.451 124.001 120.570 -0.034 0.000 2.390 243 I HA 0.262 4.433 4.170 0.002 0.000 0.283 243 I C -0.419 175.688 176.117 -0.016 0.000 1.016 243 I CA -0.863 60.445 61.300 0.014 0.000 1.151 243 I CB 0.685 38.653 38.000 -0.054 0.000 1.293 243 I HN 0.609 nan 8.210 nan 0.000 0.458 244 H N 6.778 125.886 119.070 0.063 0.000 2.723 244 H HA 0.487 5.044 4.556 0.002 0.000 0.294 244 H C -0.369 175.017 175.328 0.097 0.000 1.079 244 H CA 0.187 56.268 56.048 0.056 0.000 1.411 244 H CB 0.737 30.527 29.762 0.047 0.000 1.439 244 H HN 0.450 nan 8.280 nan 0.000 0.474 245 M N 2.849 122.532 119.600 0.139 0.000 2.456 245 M HA 0.374 4.855 4.480 0.002 0.000 0.324 245 M C -0.407 175.954 176.300 0.102 0.000 1.124 245 M CA -0.624 54.757 55.300 0.135 0.000 0.959 245 M CB 2.191 34.830 32.600 0.065 0.000 1.692 245 M HN 0.390 nan 8.290 nan 0.000 0.444 246 K N 3.276 123.740 120.400 0.108 0.000 2.541 246 K HA 0.384 4.705 4.320 0.002 0.000 0.250 246 K C -1.632 175.008 176.600 0.068 0.000 0.950 246 K CA -0.377 55.955 56.287 0.074 0.000 0.805 246 K CB 1.830 34.371 32.500 0.069 0.000 1.166 246 K HN 0.854 nan 8.250 nan 0.000 0.430 247 E N 2.213 122.442 120.200 0.048 0.000 2.266 247 E HA 0.403 4.754 4.350 0.002 0.000 0.268 247 E C -1.198 175.421 176.600 0.031 0.000 0.879 247 E CA -0.971 55.454 56.400 0.042 0.000 0.762 247 E CB 2.018 31.740 29.700 0.037 0.000 1.199 247 E HN 0.264 nan 8.360 nan 0.000 0.422 248 T N 2.199 116.770 114.554 0.029 0.000 2.779 248 T HA 0.310 4.661 4.350 0.002 0.000 0.280 248 T C 0.273 174.984 174.700 0.019 0.000 0.987 248 T CA -0.623 61.490 62.100 0.022 0.000 0.966 248 T CB 1.352 70.233 68.868 0.021 0.000 0.933 248 T HN 0.665 nan 8.240 nan 0.000 0.442 249 T N 0.590 115.153 114.554 0.015 0.000 2.652 249 T HA 0.259 4.610 4.350 0.002 0.000 0.319 249 T C 1.408 176.116 174.700 0.012 0.000 1.029 249 T CA -0.616 61.492 62.100 0.013 0.000 0.990 249 T CB 0.282 69.156 68.868 0.010 0.000 1.098 249 T HN 0.540 nan 8.240 nan 0.000 0.520 250 I N -0.170 120.406 120.570 0.011 0.000 3.291 250 I HA -0.014 4.157 4.170 0.002 0.000 0.279 250 I C 0.788 176.910 176.117 0.009 0.000 1.294 250 I CA 0.903 62.210 61.300 0.010 0.000 1.428 250 I CB -0.134 37.872 38.000 0.009 0.000 1.070 250 I HN 0.529 nan 8.210 nan 0.000 0.478 251 D N 0.498 120.903 120.400 0.008 0.000 2.360 251 D HA 0.190 4.831 4.640 0.002 0.000 0.210 251 D C 1.547 177.851 176.300 0.007 0.000 1.047 251 D CA 1.023 55.027 54.000 0.007 0.000 0.854 251 D CB 0.756 41.560 40.800 0.006 0.000 0.936 251 D HN 0.441 nan 8.370 nan 0.000 0.514 252 G N 1.255 110.060 108.800 0.009 0.000 2.194 252 G HA2 -0.269 3.692 3.960 0.002 0.000 0.236 252 G HA3 -0.269 3.692 3.960 0.002 0.000 0.236 252 G C 0.307 175.212 174.900 0.009 0.000 0.987 252 G CA 0.111 45.217 45.100 0.009 0.000 0.635 252 G HN 0.396 nan 8.290 nan 0.000 0.520 253 E N 0.972 121.177 120.200 0.008 0.000 2.390 253 E HA 0.419 4.770 4.350 0.002 0.000 0.261 253 E C -0.185 176.421 176.600 0.010 0.000 1.076 253 E CA -0.202 56.203 56.400 0.008 0.000 0.905 253 E CB 0.331 30.035 29.700 0.006 0.000 0.984 253 E HN 0.478 nan 8.360 nan 0.000 0.427 254 E N 3.543 123.750 120.200 0.011 0.000 2.151 254 E HA 0.289 4.640 4.350 0.002 0.000 0.275 254 E C -0.813 175.795 176.600 0.012 0.000 0.936 254 E CA -0.497 55.912 56.400 0.015 0.000 0.777 254 E CB 1.383 31.093 29.700 0.017 0.000 1.108 254 E HN 0.400 nan 8.360 nan 0.000 0.401 255 L N 3.428 124.659 121.223 0.014 0.000 2.272 255 L HA 0.410 4.751 4.340 0.002 0.000 0.289 255 L C -0.157 176.720 176.870 0.012 0.000 1.032 255 L CA -1.145 53.700 54.840 0.008 0.000 0.810 255 L CB 1.014 43.075 42.059 0.004 0.000 1.205 255 L HN 0.318 nan 8.230 nan 0.000 0.422 256 V N 0.724 120.642 119.914 0.007 0.000 2.417 256 V HA 0.577 4.698 4.120 0.002 0.000 0.291 256 V C -0.363 175.725 176.094 -0.011 0.000 1.024 256 V CA -0.728 61.581 62.300 0.014 0.000 0.861 256 V CB 1.381 33.220 31.823 0.027 0.000 0.985 256 V HN 0.712 nan 8.190 nan 0.000 0.436 257 K N 5.100 125.492 120.400 -0.013 0.000 2.259 257 K HA 0.774 5.095 4.320 0.002 0.000 0.249 257 K C -1.246 175.309 176.600 -0.075 0.000 0.942 257 K CA -0.741 55.515 56.287 -0.053 0.000 0.816 257 K CB 2.785 35.254 32.500 -0.051 0.000 1.155 257 K HN 0.735 nan 8.250 nan 0.000 0.428 258 I N 1.468 121.962 120.570 -0.125 0.000 2.503 258 I HA 0.267 4.438 4.170 0.002 0.000 0.282 258 I C -0.223 175.796 176.117 -0.164 0.000 1.059 258 I CA -0.711 60.463 61.300 -0.209 0.000 1.081 258 I CB 2.025 39.865 38.000 -0.267 0.000 1.210 258 I HN 0.660 nan 8.210 nan 0.000 0.450 259 G N 4.995 113.714 108.800 -0.136 0.000 2.417 259 G HA2 0.537 4.498 3.960 0.002 0.000 0.320 259 G HA3 0.537 4.498 3.960 0.002 0.000 0.320 259 G C -1.054 173.801 174.900 -0.075 0.000 1.204 259 G CA -0.505 44.547 45.100 -0.080 0.000 0.923 259 G HN 0.497 nan 8.290 nan 0.000 0.466 260 K N 2.103 122.473 120.400 -0.049 0.000 2.323 260 K HA 0.558 4.879 4.320 0.002 0.000 0.259 260 K C -1.452 175.141 176.600 -0.012 0.000 0.947 260 K CA -0.849 55.416 56.287 -0.035 0.000 0.819 260 K CB 1.691 34.166 32.500 -0.042 0.000 1.109 260 K HN 0.329 nan 8.250 nan 0.000 0.429 261 L N 4.365 125.589 121.223 0.001 0.000 2.319 261 L HA 0.430 4.771 4.340 0.002 0.000 0.281 261 L C -1.511 175.372 176.870 0.022 0.000 1.005 261 L CA -0.163 54.681 54.840 0.008 0.000 0.828 261 L CB 1.166 43.236 42.059 0.018 0.000 1.227 261 L HN 0.610 nan 8.230 nan 0.000 0.415 262 N N 5.780 124.470 118.700 -0.017 0.000 2.422 262 N HA 0.561 5.302 4.740 0.002 0.000 0.266 262 N C -1.259 174.218 175.510 -0.054 0.000 1.007 262 N CA -0.403 52.630 53.050 -0.029 0.000 0.941 262 N CB 1.252 39.685 38.487 -0.090 0.000 1.115 262 N HN 0.515 nan 8.380 nan 0.000 0.492 263 L N 2.839 124.080 121.223 0.029 0.000 2.295 263 L HA 0.457 4.798 4.340 0.002 0.000 0.281 263 L C -0.828 176.059 176.870 0.028 0.000 1.018 263 L CA -0.959 53.889 54.840 0.013 0.000 0.841 263 L CB 1.102 43.192 42.059 0.052 0.000 1.218 263 L HN 0.244 nan 8.230 nan 0.000 0.424 264 V N 1.709 121.594 119.914 -0.048 0.000 2.350 264 V HA 0.196 4.317 4.120 0.002 0.000 0.276 264 V C -0.081 176.101 176.094 0.145 0.000 1.028 264 V CA -0.501 61.825 62.300 0.043 0.000 0.860 264 V CB 1.677 33.487 31.823 -0.021 0.000 0.990 264 V HN 0.596 nan 8.190 nan 0.000 0.453 265 D N 5.624 126.111 120.400 0.146 0.000 2.456 265 D HA 0.292 4.933 4.640 0.002 0.000 0.219 265 D C 0.007 176.398 176.300 0.152 0.000 1.126 265 D CA -0.156 53.918 54.000 0.124 0.000 0.890 265 D CB 0.700 41.548 40.800 0.080 0.000 1.025 265 D HN 0.395 nan 8.370 nan 0.000 0.511 266 L N 1.869 123.212 121.223 0.199 0.000 2.464 266 L HA 0.268 4.609 4.340 0.002 0.000 0.264 266 L C 1.175 178.027 176.870 -0.028 0.000 1.199 266 L CA -0.692 54.289 54.840 0.235 0.000 0.818 266 L CB 0.663 42.876 42.059 0.258 0.000 1.102 266 L HN 0.344 nan 8.230 nan 0.000 0.473 267 A N 1.670 124.340 122.820 -0.249 0.000 2.483 267 A HA 0.397 4.718 4.320 0.002 0.000 0.238 267 A C 0.703 178.130 177.584 -0.262 0.000 1.070 267 A CA 0.114 51.908 52.037 -0.406 0.000 0.770 267 A CB -0.020 18.556 19.000 -0.708 0.000 1.008 267 A HN 0.834 nan 8.150 nan 0.000 0.497 268 G N 0.401 109.062 108.800 -0.232 0.000 2.368 268 G HA2 0.279 4.240 3.960 0.002 0.000 0.233 268 G HA3 0.279 4.240 3.960 0.002 0.000 0.233 268 G C 0.980 175.716 174.900 -0.273 0.000 1.267 268 G CA 0.384 45.344 45.100 -0.233 0.000 0.873 268 G HN 1.592 nan 8.290 nan 0.000 0.539 269 S N 0.210 115.687 115.700 -0.373 0.000 2.605 269 S HA 0.064 4.535 4.470 0.002 0.000 0.217 269 S C 0.764 175.247 174.600 -0.194 0.000 0.958 269 S CA 0.078 58.049 58.200 -0.381 0.000 0.919 269 S CB -0.023 62.745 63.200 -0.720 0.000 0.780 269 S HN 0.774 nan 8.310 nan 0.000 0.507 270 E N 2.832 122.943 120.200 -0.149 0.000 2.338 270 E HA 0.345 4.696 4.350 0.002 0.000 0.272 270 E C -0.142 176.420 176.600 -0.063 0.000 1.029 270 E CA -0.265 56.082 56.400 -0.089 0.000 0.872 270 E CB 0.249 29.903 29.700 -0.076 0.000 1.015 270 E HN 0.796 nan 8.360 nan 0.000 0.417 288 I N -1.605 118.946 120.570 -0.032 0.000 2.707 288 I HA 0.637 4.808 4.170 0.002 0.000 0.309 288 I C -0.475 175.616 176.117 -0.045 0.000 1.001 288 I CA -0.765 60.517 61.300 -0.030 0.000 1.129 288 I CB 2.116 40.108 38.000 -0.013 0.000 1.308 288 I HN 0.400 nan 8.210 nan 0.000 0.466 289 N N 2.571 121.254 118.700 -0.029 0.000 2.707 289 N HA 0.125 4.866 4.740 0.002 0.000 0.235 289 N C 0.625 176.150 175.510 0.025 0.000 1.028 289 N CA -0.445 52.597 53.050 -0.013 0.000 0.906 289 N CB 1.001 39.483 38.487 -0.007 0.000 1.131 289 N HN 0.722 nan 8.380 nan 0.000 0.509 290 Q N 1.369 121.178 119.800 0.014 0.000 2.135 290 Q HA -0.102 4.239 4.340 0.002 0.000 0.204 290 Q C 1.215 177.228 176.000 0.021 0.000 0.981 290 Q CA 1.865 57.678 55.803 0.016 0.000 0.856 290 Q CB 0.012 28.754 28.738 0.007 0.000 0.902 290 Q HN 0.543 nan 8.270 nan 0.000 0.425 291 S N -0.162 115.555 115.700 0.027 0.000 2.355 291 S HA -0.108 4.363 4.470 0.002 0.000 0.222 291 S C 1.625 176.200 174.600 -0.041 0.000 1.031 291 S CA 1.064 59.236 58.200 -0.047 0.000 0.993 291 S CB -0.432 62.665 63.200 -0.172 0.000 0.859 291 S HN 0.429 nan 8.310 nan 0.000 0.453 292 L N 1.408 122.685 121.223 0.090 0.000 2.017 292 L HA -0.024 4.317 4.340 0.002 0.000 0.208 292 L C 1.983 178.904 176.870 0.085 0.000 1.073 292 L CA 1.475 56.394 54.840 0.131 0.000 0.745 292 L CB -0.688 41.477 42.059 0.177 0.000 0.894 292 L HN 0.183 nan 8.230 nan 0.000 0.432 293 L N -0.737 120.523 121.223 0.062 0.000 2.012 293 L HA -0.214 4.127 4.340 0.002 0.000 0.210 293 L C 2.479 179.372 176.870 0.039 0.000 1.073 293 L CA 2.353 57.223 54.840 0.050 0.000 0.748 293 L CB -1.374 40.704 42.059 0.032 0.000 0.891 293 L HN 0.342 nan 8.230 nan 0.000 0.431 294 T N -0.871 113.695 114.554 0.020 0.000 2.857 294 T HA -0.146 4.205 4.350 0.002 0.000 0.266 294 T C 1.829 176.525 174.700 -0.008 0.000 1.048 294 T CA 0.978 63.077 62.100 -0.002 0.000 1.139 294 T CB -0.297 68.567 68.868 -0.006 0.000 0.874 294 T HN 0.147 nan 8.240 nan 0.000 0.455 295 L N 1.741 122.971 121.223 0.011 0.000 2.079 295 L HA 0.069 4.410 4.340 0.002 0.000 0.210 295 L C 2.476 179.370 176.870 0.040 0.000 1.081 295 L CA 1.854 56.701 54.840 0.012 0.000 0.752 295 L CB -1.104 40.971 42.059 0.027 0.000 0.896 295 L HN 0.294 nan 8.230 nan 0.000 0.433 296 G N -1.209 107.661 108.800 0.118 0.000 2.403 296 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 296 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 296 G C 1.745 176.643 174.900 -0.003 0.000 1.154 296 G CA 0.560 45.754 45.100 0.156 0.000 0.784 296 G HN 0.386 nan 8.290 nan 0.000 0.538 297 R N -0.363 120.127 120.500 -0.016 0.000 2.153 297 R HA 0.114 4.455 4.340 0.002 0.000 0.218 297 R C 2.516 178.741 176.300 -0.125 0.000 1.072 297 R CA 0.473 56.537 56.100 -0.060 0.000 0.990 297 R CB -0.179 30.096 30.300 -0.043 0.000 0.889 297 R HN 0.269 nan 8.270 nan 0.000 0.452 298 V N 1.040 120.868 119.914 -0.143 0.000 2.379 298 V HA -0.185 3.936 4.120 0.002 0.000 0.245 298 V C 2.112 178.080 176.094 -0.210 0.000 1.044 298 V CA 1.554 63.716 62.300 -0.230 0.000 1.036 298 V CB -0.253 31.452 31.823 -0.196 0.000 0.664 298 V HN 0.251 nan 8.190 nan 0.000 0.453 299 I N -0.217 120.245 120.570 -0.179 0.000 2.252 299 I HA -0.219 3.952 4.170 0.002 0.000 0.245 299 I C 2.566 178.563 176.117 -0.199 0.000 1.102 299 I CA 1.708 62.882 61.300 -0.210 0.000 1.385 299 I CB -0.629 37.183 38.000 -0.315 0.000 1.064 299 I HN 0.284 nan 8.210 nan 0.000 0.414 300 T N 0.844 115.287 114.554 -0.184 0.000 2.684 300 T HA -0.217 4.135 4.350 0.002 0.000 0.267 300 T C 2.008 176.632 174.700 -0.126 0.000 1.036 300 T CA 1.682 63.694 62.100 -0.145 0.000 1.148 300 T CB -0.322 68.481 68.868 -0.108 0.000 0.863 300 T HN 0.494 nan 8.240 nan 0.000 0.436 301 A N 0.612 123.347 122.820 -0.141 0.000 2.019 301 A HA 0.019 4.340 4.320 0.002 0.000 0.219 301 A C 2.139 179.645 177.584 -0.130 0.000 1.164 301 A CA 1.055 53.009 52.037 -0.138 0.000 0.644 301 A CB -0.542 18.341 19.000 -0.193 0.000 0.805 301 A HN 0.335 nan 8.150 nan 0.000 0.449 302 L N -0.769 120.369 121.223 -0.142 0.000 2.068 302 L HA -0.044 4.297 4.340 0.002 0.000 0.204 302 L C 2.590 179.406 176.870 -0.090 0.000 1.076 302 L CA 1.351 56.126 54.840 -0.108 0.000 0.753 302 L CB -0.821 41.176 42.059 -0.103 0.000 0.910 302 L HN 0.194 nan 8.230 nan 0.000 0.439 303 V N -0.516 119.334 119.914 -0.108 0.000 2.407 303 V HA -0.235 3.886 4.120 0.002 0.000 0.248 303 V C 2.029 178.076 176.094 -0.079 0.000 1.055 303 V CA 1.483 63.723 62.300 -0.101 0.000 1.049 303 V CB -0.503 31.244 31.823 -0.127 0.000 0.662 303 V HN 0.484 nan 8.190 nan 0.000 0.455 304 E N -0.560 119.594 120.200 -0.076 0.000 2.489 304 E HA 0.100 4.451 4.350 0.002 0.000 0.193 304 E C 0.448 177.020 176.600 -0.047 0.000 1.057 304 E CA -0.227 56.139 56.400 -0.057 0.000 0.866 304 E CB 0.080 29.748 29.700 -0.053 0.000 0.916 304 E HN 0.455 nan 8.360 nan 0.000 0.500 305 R N 0.537 121.007 120.500 -0.051 0.000 3.641 305 R HA -0.121 4.221 4.340 0.002 0.000 0.286 305 R C -0.507 175.775 176.300 -0.030 0.000 1.153 305 R CA 0.583 56.660 56.100 -0.038 0.000 0.775 305 R CB -2.635 27.647 30.300 -0.029 0.000 1.215 305 R HN 0.043 nan 8.270 nan 0.000 0.474 306 T N 0.764 115.294 114.554 -0.039 0.000 2.919 306 T HA 0.123 4.474 4.350 0.002 0.000 0.302 306 T C -0.968 173.724 174.700 -0.014 0.000 1.031 306 T CA -1.154 60.932 62.100 -0.023 0.000 1.127 306 T CB 1.159 70.011 68.868 -0.027 0.000 0.952 306 T HN 0.007 nan 8.240 nan 0.000 0.540 307 P HA -0.097 nan 4.420 nan 0.000 0.215 307 P C 0.182 177.519 177.300 0.063 0.000 1.153 307 P CA 1.140 64.260 63.100 0.035 0.000 0.853 307 P CB 0.069 31.794 31.700 0.042 0.000 0.788 308 H N -0.375 118.673 119.070 -0.036 0.000 2.594 308 H HA 0.369 4.926 4.556 0.002 0.000 0.304 308 H C -1.002 174.264 175.328 -0.102 0.000 1.068 308 H CA -0.697 55.323 56.048 -0.047 0.000 1.308 308 H CB 0.165 29.906 29.762 -0.035 0.000 1.409 308 H HN -0.302 nan 8.280 nan 0.000 0.460 309 V N 8.715 128.249 119.914 -0.634 0.000 2.398 309 V HA 0.263 4.384 4.120 0.002 0.000 0.286 309 V C -1.819 173.710 176.094 -0.942 0.000 1.026 309 V CA -1.641 60.212 62.300 -0.745 0.000 0.868 309 V CB 1.750 33.043 31.823 -0.883 0.000 0.982 309 V HN 0.863 nan 8.190 nan 0.000 0.443 310 P HA 0.092 nan 4.420 nan 0.000 0.228 310 P C 0.262 177.446 177.300 -0.194 0.000 1.748 310 P CA -0.099 62.776 63.100 -0.374 0.000 0.909 310 P CB -0.071 31.524 31.700 -0.175 0.000 1.882 311 Y N 1.375 121.602 120.300 -0.122 0.000 2.165 311 Y HA -0.165 4.386 4.550 0.002 0.000 0.286 311 Y C 2.440 178.323 175.900 -0.029 0.000 1.155 311 Y CA 1.538 59.602 58.100 -0.060 0.000 1.164 311 Y CB -0.792 37.641 38.460 -0.045 0.000 0.978 311 Y HN 0.122 nan 8.280 nan 0.000 0.513 312 R N 0.315 120.907 120.500 0.153 0.000 2.307 312 R HA -0.060 4.281 4.340 0.002 0.000 0.199 312 R C 1.255 177.592 176.300 0.061 0.000 1.000 312 R CA 0.598 56.756 56.100 0.096 0.000 1.023 312 R CB -0.263 30.095 30.300 0.096 0.000 0.908 312 R HN 0.495 nan 8.270 nan 0.000 0.473 313 E N 0.984 121.213 120.200 0.048 0.000 2.511 313 E HA -0.035 4.316 4.350 0.002 0.000 0.196 313 E C -0.004 176.607 176.600 0.019 0.000 1.066 313 E CA 0.295 56.714 56.400 0.031 0.000 0.871 313 E CB 0.282 29.996 29.700 0.024 0.000 0.863 313 E HN 0.208 nan 8.360 nan 0.000 0.520 314 S N -1.398 114.314 115.700 0.020 0.000 2.567 314 S HA 0.263 4.734 4.470 0.002 0.000 0.270 314 S C 0.340 174.943 174.600 0.006 0.000 1.152 314 S CA -1.022 57.182 58.200 0.007 0.000 0.835 314 S CB 1.641 64.839 63.200 -0.004 0.000 1.115 314 S HN -0.233 nan 8.310 nan 0.000 0.459 315 K N 0.488 120.885 120.400 -0.005 0.000 2.025 315 K HA 0.022 4.343 4.320 0.002 0.000 0.207 315 K C 1.877 178.476 176.600 -0.003 0.000 1.049 315 K CA 1.229 57.513 56.287 -0.007 0.000 0.933 315 K CB -1.035 31.462 32.500 -0.005 0.000 0.714 315 K HN 0.553 nan 8.250 nan 0.000 0.438 316 L N 1.854 123.060 121.223 -0.029 0.000 1.970 316 L HA -0.198 4.143 4.340 0.002 0.000 0.212 316 L C 2.359 179.243 176.870 0.023 0.000 1.071 316 L CA 2.655 57.471 54.840 -0.041 0.000 0.751 316 L CB -1.299 40.639 42.059 -0.200 0.000 0.889 316 L HN 0.432 nan 8.230 nan 0.000 0.432 317 T N -3.457 111.118 114.554 0.035 0.000 3.007 317 T HA -0.161 4.190 4.350 0.002 0.000 0.270 317 T C 2.013 176.782 174.700 0.116 0.000 1.107 317 T CA 1.202 63.368 62.100 0.110 0.000 1.118 317 T CB -0.410 68.536 68.868 0.131 0.000 0.889 317 T HN 0.355 nan 8.240 nan 0.000 0.506 318 R N 0.176 120.714 120.500 0.064 0.000 2.075 318 R HA 0.324 4.665 4.340 0.002 0.000 0.226 318 R C 2.469 178.769 176.300 0.000 0.000 1.114 318 R CA 1.014 57.132 56.100 0.030 0.000 0.972 318 R CB -0.316 29.997 30.300 0.023 0.000 0.869 318 R HN 0.402 nan 8.270 nan 0.000 0.437 319 I N 0.607 121.185 120.570 0.014 0.000 2.202 319 I HA -0.248 3.923 4.170 0.002 0.000 0.242 319 I C 1.393 177.518 176.117 0.014 0.000 1.091 319 I CA 1.360 62.667 61.300 0.012 0.000 1.368 319 I CB 0.007 38.020 38.000 0.022 0.000 1.058 319 I HN 0.144 nan 8.210 nan 0.000 0.410 320 L N 0.967 122.219 121.223 0.048 0.000 2.685 320 L HA 0.051 4.392 4.340 0.002 0.000 0.233 320 L C 2.203 179.111 176.870 0.064 0.000 1.173 320 L CA -0.093 54.792 54.840 0.075 0.000 0.961 320 L CB -0.385 41.780 42.059 0.177 0.000 1.217 320 L HN 0.343 nan 8.230 nan 0.000 0.478 321 Q N -0.195 119.582 119.800 -0.037 0.000 2.197 321 Q HA -0.291 4.050 4.340 0.002 0.000 0.207 321 Q C 1.316 177.206 176.000 -0.183 0.000 0.984 321 Q CA 2.166 57.839 55.803 -0.218 0.000 0.869 321 Q CB -0.329 27.984 28.738 -0.708 0.000 0.906 321 Q HN 0.328 nan 8.270 nan 0.000 0.426 322 D N 0.517 120.851 120.400 -0.109 0.000 2.310 322 D HA -0.047 4.594 4.640 0.002 0.000 0.212 322 D C 0.907 177.215 176.300 0.013 0.000 0.965 322 D CA 1.042 55.006 54.000 -0.060 0.000 0.879 322 D CB 0.006 40.781 40.800 -0.042 0.000 0.921 322 D HN 0.305 nan 8.370 nan 0.000 0.510 323 S N -0.927 114.809 115.700 0.060 0.000 2.575 323 S HA 0.194 4.665 4.470 0.002 0.000 0.215 323 S C 0.556 175.273 174.600 0.196 0.000 0.966 323 S CA -0.110 58.166 58.200 0.127 0.000 0.911 323 S CB 0.424 63.711 63.200 0.146 0.000 0.780 323 S HN 0.216 nan 8.310 nan 0.000 0.514 324 L N 1.404 122.730 121.223 0.172 0.000 2.417 324 L HA 0.496 4.837 4.340 0.002 0.000 0.259 324 L C 0.789 177.778 176.870 0.197 0.000 1.023 324 L CA -0.600 54.355 54.840 0.192 0.000 0.901 324 L CB 0.852 43.064 42.059 0.254 0.000 1.227 324 L HN 0.252 nan 8.230 nan 0.000 0.454 325 G N 1.469 110.340 108.800 0.118 0.000 2.198 325 G HA2 -0.205 3.756 3.960 0.002 0.000 0.257 325 G HA3 -0.205 3.756 3.960 0.002 0.000 0.257 325 G C 0.389 175.341 174.900 0.088 0.000 1.042 325 G CA 0.258 45.417 45.100 0.098 0.000 0.791 325 G HN 0.795 nan 8.290 nan 0.000 0.502 326 G N -1.077 107.759 108.800 0.060 0.000 3.310 326 G HA2 0.594 4.555 3.960 0.002 0.000 0.176 326 G HA3 0.594 4.555 3.960 0.002 0.000 0.176 326 G C 0.725 175.642 174.900 0.027 0.000 1.307 326 G CA -0.170 44.944 45.100 0.025 0.000 0.935 326 G HN 0.321 nan 8.290 nan 0.000 0.628 327 R N -0.330 120.183 120.500 0.023 0.000 2.543 327 R HA 0.249 4.590 4.340 0.002 0.000 0.323 327 R C -0.262 176.072 176.300 0.056 0.000 1.002 327 R CA 0.008 56.131 56.100 0.039 0.000 1.106 327 R CB 0.820 31.140 30.300 0.034 0.000 1.280 327 R HN 0.289 nan 8.270 nan 0.000 0.549 328 T N 0.999 115.580 114.554 0.044 0.000 2.875 328 T HA 0.222 4.573 4.350 0.002 0.000 0.284 328 T C -0.050 174.671 174.700 0.035 0.000 0.995 328 T CA -0.524 61.603 62.100 0.046 0.000 1.060 328 T CB 2.074 70.962 68.868 0.032 0.000 0.967 328 T HN 0.073 nan 8.240 nan 0.000 0.476 329 R N 2.015 122.525 120.500 0.016 0.000 2.316 329 R HA 0.286 4.627 4.340 0.002 0.000 0.314 329 R C -0.793 175.515 176.300 0.013 0.000 1.069 329 R CA 0.101 56.194 56.100 -0.012 0.000 0.959 329 R CB 0.105 30.367 30.300 -0.063 0.000 0.987 329 R HN 0.587 nan 8.270 nan 0.000 0.446 330 T N 2.349 116.928 114.554 0.041 0.000 2.841 330 T HA 0.323 4.674 4.350 0.002 0.000 0.283 330 T C -0.916 173.847 174.700 0.104 0.000 1.000 330 T CA -0.422 61.732 62.100 0.089 0.000 0.977 330 T CB 1.841 70.811 68.868 0.170 0.000 0.979 330 T HN 0.426 nan 8.240 nan 0.000 0.446 331 S N 1.942 117.717 115.700 0.125 0.000 2.526 331 S HA 0.728 5.199 4.470 0.002 0.000 0.293 331 S C -0.895 173.842 174.600 0.228 0.000 1.092 331 S CA -0.649 57.633 58.200 0.137 0.000 0.980 331 S CB 0.725 63.973 63.200 0.081 0.000 1.048 331 S HN 0.549 nan 8.310 nan 0.000 0.483 332 I N 3.344 124.041 120.570 0.212 0.000 2.447 332 I HA 0.449 4.620 4.170 0.002 0.000 0.287 332 I C -0.994 175.235 176.117 0.187 0.000 1.023 332 I CA -0.420 61.030 61.300 0.250 0.000 1.083 332 I CB 1.650 39.767 38.000 0.196 0.000 1.245 332 I HN 0.475 nan 8.210 nan 0.000 0.434 333 I N 6.106 126.793 120.570 0.196 0.000 2.307 333 I HA 0.377 4.548 4.170 0.002 0.000 0.287 333 I C 0.483 176.682 176.117 0.136 0.000 1.054 333 I CA -0.300 61.087 61.300 0.146 0.000 1.218 333 I CB 1.263 39.343 38.000 0.133 0.000 1.398 333 I HN 0.596 nan 8.210 nan 0.000 0.475 334 A N 5.032 127.895 122.820 0.072 0.000 2.354 334 A HA 0.539 4.860 4.320 0.002 0.000 0.281 334 A C 0.418 178.011 177.584 0.015 0.000 1.174 334 A CA -0.300 51.780 52.037 0.071 0.000 0.828 334 A CB 0.073 19.061 19.000 -0.020 0.000 1.099 334 A HN 0.684 nan 8.150 nan 0.000 0.516 335 T N 0.920 115.493 114.554 0.031 0.000 2.867 335 T HA 0.713 5.064 4.350 0.002 0.000 0.282 335 T C -0.053 174.624 174.700 -0.039 0.000 1.000 335 T CA -0.473 61.623 62.100 -0.007 0.000 1.042 335 T CB 0.704 69.572 68.868 -0.000 0.000 0.973 335 T HN 0.969 nan 8.240 nan 0.000 0.465 336 I N -1.085 119.451 120.570 -0.057 0.000 3.174 336 I HA 0.816 4.988 4.170 0.002 0.000 0.313 336 I C -0.573 175.486 176.117 -0.096 0.000 1.155 336 I CA -1.219 60.038 61.300 -0.072 0.000 0.977 336 I CB 2.241 40.197 38.000 -0.073 0.000 1.248 336 I HN 0.686 nan 8.210 nan 0.000 0.453 337 S N 2.190 117.830 115.700 -0.100 0.000 2.475 337 S HA 0.599 5.070 4.470 0.002 0.000 0.298 337 S C -1.955 172.548 174.600 -0.162 0.000 1.119 337 S CA -1.543 56.575 58.200 -0.137 0.000 1.085 337 S CB 1.483 64.622 63.200 -0.101 0.000 1.028 337 S HN 0.677 nan 8.310 nan 0.000 0.489 338 P HA 0.219 nan 4.420 nan 0.000 0.255 338 P C 0.068 177.271 177.300 -0.163 0.000 1.248 338 P CA 0.005 62.910 63.100 -0.325 0.000 0.807 338 P CB -0.096 31.183 31.700 -0.703 0.000 1.150 339 A N 1.057 123.826 122.820 -0.084 0.000 2.409 339 A HA 0.317 4.639 4.320 0.002 0.000 0.262 339 A C 1.701 179.278 177.584 -0.011 0.000 1.113 339 A CA 0.120 52.189 52.037 0.052 0.000 0.790 339 A CB 0.243 19.278 19.000 0.059 0.000 1.046 339 A HN 0.202 nan 8.150 nan 0.000 0.496 340 S N 2.722 118.380 115.700 -0.071 0.000 2.400 340 S HA -0.214 4.257 4.470 0.002 0.000 0.232 340 S C 1.593 176.203 174.600 0.016 0.000 1.025 340 S CA 1.532 59.712 58.200 -0.034 0.000 0.993 340 S CB -0.714 62.469 63.200 -0.028 0.000 0.808 340 S HN 1.207 nan 8.310 nan 0.000 0.478 341 L N 0.609 121.840 121.223 0.014 0.000 2.552 341 L HA 0.286 4.627 4.340 0.002 0.000 0.227 341 L C 0.896 177.773 176.870 0.013 0.000 1.146 341 L CA 1.044 55.898 54.840 0.023 0.000 0.858 341 L CB -0.521 41.553 42.059 0.026 0.000 0.969 341 L HN 0.216 nan 8.230 nan 0.000 0.451 342 N N -0.531 118.172 118.700 0.004 0.000 2.234 342 N HA 0.069 4.810 4.740 0.002 0.000 0.227 342 N C 1.432 176.941 175.510 -0.001 0.000 1.151 342 N CA -0.208 52.839 53.050 -0.006 0.000 0.865 342 N CB 0.296 38.769 38.487 -0.023 0.000 1.066 342 N HN 0.281 nan 8.380 nan 0.000 0.515 343 L N 1.638 122.869 121.223 0.013 0.000 1.971 343 L HA -0.230 4.111 4.340 0.002 0.000 0.215 343 L C 2.156 179.043 176.870 0.027 0.000 1.072 343 L CA 2.152 57.007 54.840 0.025 0.000 0.758 343 L CB -0.503 41.578 42.059 0.037 0.000 0.889 343 L HN 0.339 nan 8.230 nan 0.000 0.433 344 E N -0.665 119.550 120.200 0.025 0.000 2.085 344 E HA -0.248 4.103 4.350 0.002 0.000 0.194 344 E C 1.935 178.549 176.600 0.022 0.000 0.994 344 E CA 1.461 57.877 56.400 0.027 0.000 0.801 344 E CB 0.061 29.775 29.700 0.024 0.000 0.743 344 E HN 0.474 nan 8.360 nan 0.000 0.453 345 E N -0.150 120.055 120.200 0.008 0.000 2.152 345 E HA -0.087 4.264 4.350 0.002 0.000 0.192 345 E C 2.172 178.770 176.600 -0.002 0.000 0.983 345 E CA 1.188 57.587 56.400 -0.002 0.000 0.818 345 E CB -0.245 29.441 29.700 -0.024 0.000 0.758 345 E HN 0.287 nan 8.360 nan 0.000 0.467 346 T N 1.964 116.514 114.554 -0.006 0.000 2.788 346 T HA -0.083 4.268 4.350 0.002 0.000 0.268 346 T C 2.063 176.759 174.700 -0.008 0.000 1.044 346 T CA 0.733 62.825 62.100 -0.013 0.000 1.139 346 T CB -0.124 68.736 68.868 -0.013 0.000 0.867 346 T HN 0.097 nan 8.240 nan 0.000 0.454 347 L N 0.612 121.846 121.223 0.018 0.000 2.056 347 L HA -0.070 4.271 4.340 0.002 0.000 0.207 347 L C 2.857 179.744 176.870 0.028 0.000 1.078 347 L CA 0.962 55.822 54.840 0.034 0.000 0.749 347 L CB -0.568 41.538 42.059 0.079 0.000 0.901 347 L HN 0.241 nan 8.230 nan 0.000 0.433 348 S N -0.722 115.007 115.700 0.049 0.000 2.368 348 S HA -0.177 4.294 4.470 0.002 0.000 0.225 348 S C 1.990 176.661 174.600 0.117 0.000 1.030 348 S CA 1.832 60.082 58.200 0.082 0.000 0.999 348 S CB -0.301 62.944 63.200 0.074 0.000 0.844 348 S HN 0.432 nan 8.310 nan 0.000 0.459 349 T N 2.677 117.290 114.554 0.099 0.000 2.674 349 T HA -0.025 4.327 4.350 0.002 0.000 0.265 349 T C 1.720 176.483 174.700 0.106 0.000 1.039 349 T CA 0.980 63.182 62.100 0.170 0.000 1.150 349 T CB -0.413 68.522 68.868 0.111 0.000 0.864 349 T HN 0.091 nan 8.240 nan 0.000 0.427 350 L N 1.094 122.290 121.223 -0.044 0.000 2.012 350 L HA -0.055 4.287 4.340 0.002 0.000 0.210 350 L C 2.560 179.349 176.870 -0.135 0.000 1.073 350 L CA 1.686 56.420 54.840 -0.177 0.000 0.748 350 L CB -1.040 40.672 42.059 -0.578 0.000 0.891 350 L HN 0.193 nan 8.230 nan 0.000 0.431 351 E N -1.541 118.576 120.200 -0.138 0.000 2.110 351 E HA -0.281 4.070 4.350 0.002 0.000 0.193 351 E C 2.209 178.883 176.600 0.124 0.000 0.988 351 E CA 1.225 57.654 56.400 0.048 0.000 0.804 351 E CB -0.349 29.416 29.700 0.109 0.000 0.745 351 E HN 0.514 nan 8.360 nan 0.000 0.458 352 Y N -0.204 120.083 120.300 -0.021 0.000 2.263 352 Y HA 0.006 4.557 4.550 0.002 0.000 0.292 352 Y C 1.970 177.784 175.900 -0.142 0.000 1.130 352 Y CA 1.586 59.620 58.100 -0.109 0.000 1.179 352 Y CB -0.448 37.896 38.460 -0.193 0.000 0.998 352 Y HN 0.099 nan 8.280 nan 0.000 0.532 353 A N -0.976 121.949 122.820 0.174 0.000 1.897 353 A HA -0.166 4.155 4.320 0.002 0.000 0.215 353 A C 1.982 179.731 177.584 0.275 0.000 1.181 353 A CA 1.624 53.779 52.037 0.196 0.000 0.620 353 A CB -1.184 17.966 19.000 0.250 0.000 0.821 353 A HN 0.677 nan 8.150 nan 0.000 0.443 354 H N -0.081 119.112 119.070 0.205 0.000 2.353 354 H HA -0.097 4.460 4.556 0.002 0.000 0.300 354 H C 2.182 177.454 175.328 -0.094 0.000 1.090 354 H CA 2.034 58.030 56.048 -0.087 0.000 1.327 354 H CB -0.133 29.554 29.762 -0.124 0.000 1.383 354 H HN 0.446 nan 8.280 nan 0.000 0.508 355 R N -0.028 120.434 120.500 -0.063 0.000 2.096 355 R HA -0.075 4.266 4.340 0.002 0.000 0.235 355 R C 2.195 178.355 176.300 -0.232 0.000 1.127 355 R CA 1.128 57.132 56.100 -0.160 0.000 0.968 355 R CB -0.375 29.834 30.300 -0.152 0.000 0.861 355 R HN 0.399 nan 8.270 nan 0.000 0.440 356 A N 1.160 123.833 122.820 -0.245 0.000 2.121 356 A HA -0.076 4.245 4.320 0.002 0.000 0.218 356 A C 1.683 179.178 177.584 -0.149 0.000 1.154 356 A CA 0.865 52.766 52.037 -0.226 0.000 0.679 356 A CB -0.231 18.627 19.000 -0.236 0.000 0.795 356 A HN 0.261 nan 8.150 nan 0.000 0.458 357 K N 0.392 120.692 120.400 -0.167 0.000 2.113 357 K HA -0.185 4.136 4.320 0.002 0.000 0.208 357 K C 1.113 177.631 176.600 -0.137 0.000 1.047 357 K CA 1.688 57.883 56.287 -0.153 0.000 0.928 357 K CB -0.491 31.843 32.500 -0.276 0.000 0.716 357 K HN 0.688 nan 8.250 nan 0.000 0.446 358 N N 0.702 119.306 118.700 -0.160 0.000 2.609 358 N HA -0.008 4.733 4.740 0.002 0.000 0.190 358 N C 0.228 175.684 175.510 -0.090 0.000 1.157 358 N CA -0.136 52.841 53.050 -0.123 0.000 0.918 358 N CB -0.037 38.373 38.487 -0.127 0.000 0.978 358 N HN 0.140 nan 8.380 nan 0.000 0.448 359 I N 1.669 122.188 120.570 -0.085 0.000 2.496 359 I HA 0.036 4.208 4.170 0.002 0.000 0.285 359 I C -0.328 175.769 176.117 -0.033 0.000 1.080 359 I CA -0.374 60.891 61.300 -0.058 0.000 1.404 359 I CB 0.717 38.684 38.000 -0.055 0.000 1.403 359 I HN -0.008 nan 8.210 nan 0.000 0.539 360 L N 8.177 129.388 121.223 -0.020 0.000 2.313 360 L HA 0.461 4.802 4.340 0.002 0.000 0.283 360 L C -0.544 176.331 176.870 0.008 0.000 1.013 360 L CA 0.022 54.856 54.840 -0.010 0.000 0.816 360 L CB 0.914 42.965 42.059 -0.013 0.000 1.236 360 L HN 0.554 nan 8.230 nan 0.000 0.419 361 N N 4.033 122.740 118.700 0.011 0.000 2.459 361 N HA 0.532 5.273 4.740 0.002 0.000 0.288 361 N C -0.995 174.525 175.510 0.017 0.000 1.186 361 N CA -0.943 52.120 53.050 0.022 0.000 0.917 361 N CB 1.279 39.783 38.487 0.027 0.000 1.219 361 N HN 0.511 nan 8.380 nan 0.000 0.525 362 K N 0.000 120.415 120.400 0.025 0.000 2.780 362 K HA 0.000 4.321 4.320 0.002 0.000 0.191 362 K CA 0.000 56.304 56.287 0.029 0.000 0.838 362 K CB 0.000 32.519 32.500 0.031 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543