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 3h30_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ ARM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.031 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 G N 3.219 112.041 108.800 0.037 0.000 2.537 3 G HA2 0.721 4.699 3.960 0.029 0.000 0.297 3 G HA3 0.721 4.699 3.960 0.029 0.000 0.297 3 G C -2.660 172.287 174.900 0.079 0.000 1.310 3 G CA -1.260 43.870 45.100 0.051 0.000 1.027 3 G HN 0.528 nan 8.290 nan 0.000 0.505 4 P HA 0.199 nan 4.420 nan 0.000 0.272 4 P C -0.112 177.320 177.300 0.219 0.000 1.223 4 P CA -0.320 62.900 63.100 0.200 0.000 0.784 4 P CB 1.044 32.922 31.700 0.298 0.000 0.923 5 V N 4.209 124.284 119.914 0.268 0.000 2.715 5 V HA 0.115 4.252 4.120 0.029 0.000 0.299 5 V C -1.737 174.576 176.094 0.365 0.000 1.054 5 V CA -1.096 61.347 62.300 0.238 0.000 1.077 5 V CB -0.059 31.850 31.823 0.143 0.000 0.972 5 V HN 0.611 nan 8.190 nan 0.000 0.484 6 P HA 0.237 nan 4.420 nan 0.000 0.272 6 P C -0.693 176.828 177.300 0.368 0.000 1.230 6 P CA 0.022 63.273 63.100 0.253 0.000 0.788 6 P CB 0.662 32.452 31.700 0.149 0.000 0.949 7 S N 1.081 116.998 115.700 0.362 0.000 2.546 7 S HA 0.714 5.202 4.470 0.029 0.000 0.274 7 S C -1.103 173.678 174.600 0.301 0.000 1.121 7 S CA -0.727 57.727 58.200 0.423 0.000 0.887 7 S CB 0.900 64.475 63.200 0.626 0.000 1.094 7 S HN 0.294 nan 8.310 nan 0.000 0.474 8 R N 1.343 122.017 120.500 0.290 0.000 2.771 8 R HA 0.736 5.093 4.340 0.029 0.000 0.274 8 R C -0.547 175.887 176.300 0.224 0.000 0.987 8 R CA -0.615 55.653 56.100 0.280 0.000 0.908 8 R CB 1.764 32.206 30.300 0.236 0.000 1.213 8 R HN 0.794 nan 8.270 nan 0.000 0.468 9 A N 1.374 124.266 122.820 0.120 0.000 2.531 9 A HA 0.004 4.342 4.320 0.029 0.000 0.236 9 A C 0.887 178.533 177.584 0.102 0.000 1.062 9 A CA 0.247 52.289 52.037 0.009 0.000 0.760 9 A CB 0.233 19.084 19.000 -0.248 0.000 0.995 9 A HN 0.899 nan 8.150 nan 0.000 0.501 10 R N 0.620 121.179 120.500 0.098 0.000 2.276 10 R HA 0.104 4.461 4.340 0.029 0.000 0.203 10 R C 0.113 176.429 176.300 0.026 0.000 1.017 10 R CA 1.266 57.412 56.100 0.077 0.000 1.010 10 R CB -0.202 30.144 30.300 0.077 0.000 0.900 10 R HN 0.769 nan 8.270 nan 0.000 0.469 11 V N -4.155 115.764 119.914 0.008 0.000 3.007 11 V HA 0.362 4.499 4.120 0.029 0.000 0.311 11 V C -0.718 175.373 176.094 -0.006 0.000 1.120 11 V CA -1.295 60.916 62.300 -0.148 0.000 0.980 11 V CB 1.369 32.965 31.823 -0.379 0.000 1.033 11 V HN 0.319 nan 8.190 nan 0.000 0.429 12 Y N 0.396 120.725 120.300 0.048 0.000 3.721 12 Y HA -0.267 4.301 4.550 0.029 0.000 0.218 12 Y C 1.673 177.719 175.900 0.242 0.000 1.188 12 Y CA 1.025 59.162 58.100 0.062 0.000 1.607 12 Y CB -2.924 35.419 38.460 -0.194 0.000 1.496 12 Y HN 0.910 nan 8.280 nan 0.000 0.626 13 T N -1.013 113.729 114.554 0.313 0.000 2.720 13 T HA -0.175 4.192 4.350 0.029 0.000 0.268 13 T C 1.174 176.072 174.700 0.330 0.000 1.037 13 T CA 1.859 64.164 62.100 0.342 0.000 1.144 13 T CB -0.035 68.970 68.868 0.228 0.000 0.864 13 T HN 0.450 nan 8.240 nan 0.000 0.444 14 D N 0.742 121.236 120.400 0.156 0.000 2.479 14 D HA 0.165 4.822 4.640 0.029 0.000 0.218 14 D C 2.046 178.206 176.300 -0.233 0.000 1.177 14 D CA 0.095 54.028 54.000 -0.113 0.000 0.830 14 D CB 0.305 40.935 40.800 -0.283 0.000 1.014 14 D HN 0.374 nan 8.370 nan 0.000 0.503 15 V N -0.635 119.319 119.914 0.067 0.000 2.324 15 V HA -0.310 3.827 4.120 0.029 0.000 0.250 15 V C 1.679 177.795 176.094 0.036 0.000 1.060 15 V CA 1.740 64.094 62.300 0.090 0.000 1.042 15 V CB -1.064 30.829 31.823 0.117 0.000 0.650 15 V HN 0.030 nan 8.190 nan 0.000 0.450 16 N N 0.385 119.118 118.700 0.055 0.000 2.244 16 N HA -0.103 4.654 4.740 0.029 0.000 0.183 16 N C 1.826 177.390 175.510 0.089 0.000 1.016 16 N CA 1.566 54.663 53.050 0.079 0.000 0.866 16 N CB -0.330 38.090 38.487 -0.112 0.000 0.980 16 N HN 0.562 nan 8.380 nan 0.000 0.430 17 T N -0.244 114.271 114.554 -0.064 0.000 2.788 17 T HA -0.125 4.243 4.350 0.029 0.000 0.268 17 T C 1.061 175.798 174.700 0.063 0.000 1.044 17 T CA 1.239 63.313 62.100 -0.043 0.000 1.139 17 T CB -0.373 68.378 68.868 -0.194 0.000 0.867 17 T HN 0.489 nan 8.240 nan 0.000 0.454 18 H N -0.047 119.094 119.070 0.118 0.000 2.547 18 H HA 0.239 4.812 4.556 0.029 0.000 0.266 18 H C 1.019 176.388 175.328 0.069 0.000 0.988 18 H CA -0.135 55.964 56.048 0.084 0.000 1.147 18 H CB 0.310 30.106 29.762 0.058 0.000 1.365 18 H HN 0.123 nan 8.280 nan 0.000 0.589 19 R N 0.979 121.593 120.500 0.190 0.000 2.674 19 R HA 0.273 4.631 4.340 0.029 0.000 0.266 19 R C -2.493 173.911 176.300 0.172 0.000 1.016 19 R CA -2.080 54.088 56.100 0.113 0.000 1.062 19 R CB 0.430 30.699 30.300 -0.053 0.000 1.142 19 R HN -0.012 nan 8.270 nan 0.000 0.517 20 P HA 0.001 nan 4.420 nan 0.000 0.269 20 P C 0.096 177.348 177.300 -0.080 0.000 1.209 20 P CA -0.065 63.056 63.100 0.035 0.000 0.776 20 P CB 0.577 32.288 31.700 0.019 0.000 0.876 21 R N 3.029 123.383 120.500 -0.243 0.000 2.140 21 R HA -0.264 4.093 4.340 0.029 0.000 0.250 21 R C 1.709 177.535 176.300 -0.790 0.000 1.150 21 R CA 2.428 58.092 56.100 -0.726 0.000 0.966 21 R CB -0.309 29.680 30.300 -0.519 0.000 0.869 21 R HN 0.659 nan 8.270 nan 0.000 0.445 22 E N -1.066 118.914 120.200 -0.368 0.000 2.268 22 E HA -0.250 4.118 4.350 0.029 0.000 0.195 22 E C 1.774 178.268 176.600 -0.177 0.000 0.995 22 E CA 1.023 57.271 56.400 -0.253 0.000 0.836 22 E CB -0.644 28.989 29.700 -0.112 0.000 0.763 22 E HN 0.543 nan 8.360 nan 0.000 0.491 23 Y N 1.784 121.957 120.300 -0.213 0.000 2.165 23 Y HA -0.242 4.327 4.550 0.032 0.000 0.286 23 Y C 1.746 177.580 175.900 -0.109 0.000 1.155 23 Y CA 2.240 60.308 58.100 -0.054 0.000 1.164 23 Y CB -0.106 38.410 38.460 0.092 0.000 0.978 23 Y HN 0.387 nan 8.280 nan 0.000 0.513 24 W N -1.778 119.348 121.300 -0.290 0.000 2.865 24 W HA 0.258 4.933 4.660 0.026 0.000 0.300 24 W C 0.043 176.173 176.519 -0.648 0.000 1.096 24 W CA 0.268 57.049 57.345 -0.940 0.000 1.524 24 W CB -0.506 28.652 29.460 -0.503 0.000 0.991 24 W HN -0.018 nan 8.180 nan 0.000 0.571 25 D N 2.657 122.683 120.400 -0.623 0.000 2.608 25 D HA -0.039 4.618 4.640 0.029 0.000 0.224 25 D C 1.136 177.248 176.300 -0.313 0.000 1.123 25 D CA -0.369 53.310 54.000 -0.534 0.000 1.030 25 D CB -0.615 39.751 40.800 -0.723 0.000 1.093 25 D HN 0.308 nan 8.370 nan 0.000 0.497 26 Y N 0.233 120.465 120.300 -0.113 0.000 2.421 26 Y HA 0.060 4.626 4.550 0.027 0.000 0.292 26 Y C 1.577 177.504 175.900 0.045 0.000 1.136 26 Y CA 0.525 58.621 58.100 -0.007 0.000 1.255 26 Y CB -0.529 37.995 38.460 0.107 0.000 0.991 26 Y HN 0.134 nan 8.280 nan 0.000 0.552 27 E N 0.848 120.836 120.200 -0.352 0.000 2.267 27 E HA -0.131 4.236 4.350 0.029 0.000 0.197 27 E C 1.304 177.872 176.600 -0.052 0.000 0.998 27 E CA 1.317 57.627 56.400 -0.150 0.000 0.830 27 E CB -0.139 29.402 29.700 -0.264 0.000 0.751 27 E HN 0.649 nan 8.360 nan 0.000 0.491 28 S N -0.645 115.011 115.700 -0.073 0.000 2.601 28 S HA 0.080 4.568 4.470 0.029 0.000 0.244 28 S C -0.068 174.532 174.600 -0.001 0.000 1.001 28 S CA -0.607 57.562 58.200 -0.052 0.000 0.984 28 S CB -0.027 63.109 63.200 -0.106 0.000 0.842 28 S HN 0.187 nan 8.310 nan 0.000 0.474 29 H N 1.084 120.133 119.070 -0.035 0.000 2.615 29 H HA 0.618 5.189 4.556 0.026 0.000 0.363 29 H C -0.784 174.530 175.328 -0.022 0.000 1.148 29 H CA -0.042 55.990 56.048 -0.027 0.000 1.401 29 H CB 1.083 30.848 29.762 0.005 0.000 1.461 29 H HN 0.112 nan 8.280 nan 0.000 0.588 30 V N 5.242 124.703 119.914 -0.755 0.000 2.531 30 V HA 0.196 4.334 4.120 0.029 0.000 0.301 30 V C -0.492 175.202 176.094 -0.666 0.000 1.034 30 V CA -1.016 60.992 62.300 -0.486 0.000 0.865 30 V CB 1.802 33.473 31.823 -0.254 0.000 0.995 30 V HN 0.605 nan 8.190 nan 0.000 0.424 31 V N 4.088 123.762 119.914 -0.400 0.000 2.508 31 V HA 0.179 4.316 4.120 0.029 0.000 0.281 31 V C 0.501 176.306 176.094 -0.481 0.000 1.041 31 V CA -0.243 61.753 62.300 -0.507 0.000 1.016 31 V CB 0.996 32.292 31.823 -0.879 0.000 0.984 31 V HN 0.913 nan 8.190 nan 0.000 0.478 32 E N 4.829 124.820 120.200 -0.349 0.000 1.996 32 E HA 0.162 4.529 4.350 0.029 0.000 0.280 32 E C -0.950 175.530 176.600 -0.199 0.000 1.092 32 E CA -0.194 56.098 56.400 -0.180 0.000 0.862 32 E CB 0.539 30.189 29.700 -0.083 0.000 1.066 32 E HN 0.608 nan 8.360 nan 0.000 0.396 33 W N 1.760 123.064 121.300 0.006 0.000 2.150 33 W HA 0.328 4.997 4.660 0.015 0.000 0.341 33 W C 1.131 177.665 176.519 0.025 0.000 1.276 33 W CA -0.301 57.053 57.345 0.016 0.000 1.238 33 W CB 0.639 30.106 29.460 0.011 0.000 1.128 33 W HN 0.474 nan 8.180 nan 0.000 0.581 34 G N 0.933 109.909 108.800 0.292 0.000 2.642 34 G HA2 0.250 4.227 3.960 0.029 0.000 0.291 34 G HA3 0.250 4.227 3.960 0.029 0.000 0.291 34 G C -0.876 174.142 174.900 0.196 0.000 1.345 34 G CA -0.999 44.225 45.100 0.206 0.000 1.043 34 G HN 0.389 nan 8.290 nan 0.000 0.528 35 N N 0.742 119.518 118.700 0.128 0.000 2.420 35 N HA 0.113 4.870 4.740 0.029 0.000 0.249 35 N C 1.593 177.163 175.510 0.099 0.000 1.033 35 N CA -0.246 52.846 53.050 0.070 0.000 0.944 35 N CB 1.649 40.132 38.487 -0.006 0.000 1.113 35 N HN 0.731 nan 8.380 nan 0.000 0.502 36 Q N 1.095 120.970 119.800 0.124 0.000 2.152 36 Q HA -0.210 4.147 4.340 0.029 0.000 0.206 36 Q C -0.121 175.937 176.000 0.097 0.000 0.985 36 Q CA 1.573 57.470 55.803 0.157 0.000 0.863 36 Q CB -0.093 28.696 28.738 0.085 0.000 0.904 36 Q HN 0.302 nan 8.270 nan 0.000 0.422 37 D N 1.201 121.611 120.400 0.018 0.000 2.309 37 D HA -0.111 4.546 4.640 0.029 0.000 0.212 37 D C 0.913 177.163 176.300 -0.084 0.000 0.968 37 D CA 1.032 55.019 54.000 -0.022 0.000 0.882 37 D CB -0.160 40.623 40.800 -0.028 0.000 0.918 37 D HN 0.331 nan 8.370 nan 0.000 0.503 38 D N -0.955 119.330 120.400 -0.191 0.000 2.312 38 D HA -0.070 4.587 4.640 0.029 0.000 0.211 38 D C -0.120 175.851 176.300 -0.549 0.000 0.964 38 D CA 0.587 54.346 54.000 -0.402 0.000 0.877 38 D CB 0.118 40.574 40.800 -0.573 0.000 0.924 38 D HN 0.297 nan 8.370 nan 0.000 0.515 39 Y N 0.398 120.703 120.300 0.008 0.000 2.409 39 Y HA 0.473 5.041 4.550 0.030 0.000 0.339 39 Y C 0.415 176.311 175.900 -0.006 0.000 1.033 39 Y CA -0.832 57.272 58.100 0.008 0.000 1.094 39 Y CB 1.314 39.783 38.460 0.015 0.000 1.210 39 Y HN -0.335 nan 8.280 nan 0.000 0.456 40 Q N 3.050 122.945 119.800 0.158 0.000 2.323 40 Q HA 0.501 4.858 4.340 0.029 0.000 0.271 40 Q C -1.320 174.719 176.000 0.064 0.000 1.048 40 Q CA -0.824 55.022 55.803 0.072 0.000 0.792 40 Q CB 2.820 31.582 28.738 0.039 0.000 1.280 40 Q HN 0.597 nan 8.270 nan 0.000 0.441 41 L N 2.140 123.360 121.223 -0.005 0.000 2.380 41 L HA 0.161 4.518 4.340 0.029 0.000 0.273 41 L C 0.926 177.812 176.870 0.026 0.000 1.138 41 L CA -0.217 54.608 54.840 -0.025 0.000 0.832 41 L CB 0.629 42.539 42.059 -0.247 0.000 1.124 41 L HN 0.555 nan 8.230 nan 0.000 0.454 42 V N 2.635 122.602 119.914 0.089 0.000 2.581 42 V HA 0.118 4.255 4.120 0.029 0.000 0.240 42 V C 0.597 176.760 176.094 0.115 0.000 1.054 42 V CA 0.837 63.193 62.300 0.092 0.000 1.076 42 V CB -0.063 31.821 31.823 0.101 0.000 0.748 42 V HN 0.977 nan 8.190 nan 0.000 0.474 43 R N 0.119 120.725 120.500 0.177 0.000 2.712 43 R HA 0.446 4.803 4.340 0.029 0.000 0.272 43 R C -1.091 175.386 176.300 0.295 0.000 1.032 43 R CA -0.867 55.352 56.100 0.197 0.000 0.874 43 R CB 1.780 32.158 30.300 0.131 0.000 1.256 43 R HN -0.001 nan 8.270 nan 0.000 0.468 44 K N 1.839 122.380 120.400 0.235 0.000 2.276 44 K HA 0.249 4.586 4.320 0.029 0.000 0.285 44 K C 0.259 176.836 176.600 -0.038 0.000 1.062 44 K CA -0.401 55.933 56.287 0.077 0.000 0.918 44 K CB 0.870 33.403 32.500 0.055 0.000 1.055 44 K HN 0.658 nan 8.250 nan 0.000 0.477 45 L N 2.568 123.712 121.223 -0.131 0.000 2.145 45 L HA 0.279 4.636 4.340 0.029 0.000 0.201 45 L C 1.145 177.932 176.870 -0.138 0.000 1.075 45 L CA 0.466 55.247 54.840 -0.099 0.000 0.773 45 L CB 0.105 42.111 42.059 -0.089 0.000 0.936 45 L HN 0.866 nan 8.230 nan 0.000 0.451 46 G N -0.046 108.618 108.800 -0.226 0.000 2.451 46 G HA2 0.487 4.464 3.960 0.029 0.000 0.292 46 G HA3 0.487 4.464 3.960 0.029 0.000 0.292 46 G C -1.757 172.993 174.900 -0.250 0.000 1.427 46 G CA -0.883 44.096 45.100 -0.201 0.000 0.792 46 G HN 0.129 nan 8.290 nan 0.000 0.498 47 R N -0.417 119.974 120.500 -0.182 0.000 2.628 47 R HA 0.831 5.188 4.340 0.029 0.000 0.288 47 R C 0.132 176.349 176.300 -0.138 0.000 0.980 47 R CA -0.450 55.556 56.100 -0.156 0.000 0.891 47 R CB 2.106 32.339 30.300 -0.111 0.000 1.188 47 R HN 1.007 nan 8.270 nan 0.000 0.450 48 G N 1.702 110.418 108.800 -0.140 0.000 3.286 48 G HA2 0.211 4.188 3.960 0.029 0.000 0.166 48 G HA3 0.211 4.188 3.960 0.029 0.000 0.166 48 G C -0.172 174.629 174.900 -0.165 0.000 1.155 48 G CA -0.674 44.324 45.100 -0.170 0.000 0.871 48 G HN 0.466 nan 8.290 nan 0.000 0.637 49 K N -0.830 119.405 120.400 -0.276 0.000 1.975 49 K HA 0.024 4.362 4.320 0.029 0.000 0.210 49 K C 1.464 177.968 176.600 -0.160 0.000 1.041 49 K CA 1.454 57.525 56.287 -0.359 0.000 0.942 49 K CB -0.231 31.769 32.500 -0.833 0.000 0.729 49 K HN 0.404 nan 8.250 nan 0.000 0.439 50 Y N 0.514 120.805 120.300 -0.015 0.000 2.658 50 Y HA 0.274 4.845 4.550 0.035 0.000 0.276 50 Y C 0.031 175.939 175.900 0.014 0.000 1.167 50 Y CA -0.933 57.170 58.100 0.004 0.000 1.230 50 Y CB -0.113 38.353 38.460 0.009 0.000 1.144 50 Y HN -0.032 nan 8.280 nan 0.000 0.529 51 S N -1.247 114.499 115.700 0.076 0.000 2.588 51 S HA 0.657 5.144 4.470 0.029 0.000 0.269 51 S C -1.178 173.415 174.600 -0.011 0.000 1.157 51 S CA -1.128 57.105 58.200 0.056 0.000 0.824 51 S CB 2.581 65.811 63.200 0.050 0.000 1.126 51 S HN 0.160 nan 8.310 nan 0.000 0.464 52 E N 0.516 120.710 120.200 -0.010 0.000 2.234 52 E HA 0.622 4.989 4.350 0.029 0.000 0.266 52 E C -1.389 175.047 176.600 -0.273 0.000 0.877 52 E CA -1.003 55.287 56.400 -0.182 0.000 0.758 52 E CB 2.360 31.974 29.700 -0.144 0.000 1.170 52 E HN 0.471 nan 8.360 nan 0.000 0.415 53 V N 3.624 123.275 119.914 -0.439 0.000 2.459 53 V HA 0.511 4.648 4.120 0.029 0.000 0.295 53 V C -0.784 174.984 176.094 -0.544 0.000 1.029 53 V CA -0.605 61.518 62.300 -0.295 0.000 0.874 53 V CB 0.531 32.265 31.823 -0.147 0.000 0.985 53 V HN 0.524 nan 8.190 nan 0.000 0.438 54 F N 1.179 121.150 119.950 0.034 0.000 2.593 54 F HA 0.525 5.063 4.527 0.019 0.000 0.320 54 F C 0.240 176.071 175.800 0.052 0.000 1.060 54 F CA -0.856 57.169 58.000 0.041 0.000 0.940 54 F CB 1.678 40.705 39.000 0.045 0.000 1.268 54 F HN 0.485 nan 8.300 nan 0.000 0.475 55 E N 1.270 121.638 120.200 0.281 0.000 2.301 55 E HA 0.700 5.067 4.350 0.029 0.000 0.275 55 E C -1.180 175.559 176.600 0.233 0.000 1.030 55 E CA -0.358 56.190 56.400 0.247 0.000 0.852 55 E CB 1.215 31.064 29.700 0.247 0.000 1.060 55 E HN 0.771 nan 8.360 nan 0.000 0.401 56 A N 4.225 127.171 122.820 0.211 0.000 2.583 56 A HA 0.693 5.030 4.320 0.029 0.000 0.289 56 A C -1.516 176.172 177.584 0.174 0.000 1.151 56 A CA -0.798 51.337 52.037 0.165 0.000 0.695 56 A CB 1.235 20.315 19.000 0.134 0.000 1.290 56 A HN 0.676 nan 8.150 nan 0.000 0.419 57 I N 0.434 121.108 120.570 0.174 0.000 2.647 57 I HA 0.387 4.575 4.170 0.029 0.000 0.295 57 I C -1.031 175.224 176.117 0.230 0.000 1.078 57 I CA -0.755 60.645 61.300 0.166 0.000 1.048 57 I CB 1.966 40.022 38.000 0.093 0.000 1.239 57 I HN 0.678 nan 8.210 nan 0.000 0.421 58 N N 7.208 126.040 118.700 0.219 0.000 2.406 58 N HA 0.205 4.962 4.740 0.029 0.000 0.251 58 N C 0.732 176.231 175.510 -0.018 0.000 1.069 58 N CA -0.257 52.833 53.050 0.068 0.000 0.947 58 N CB 0.844 39.394 38.487 0.106 0.000 1.111 58 N HN 0.674 nan 8.380 nan 0.000 0.497 59 I N 0.968 121.493 120.570 -0.074 0.000 3.291 59 I HA -0.023 4.164 4.170 0.029 0.000 0.279 59 I C 1.627 177.711 176.117 -0.056 0.000 1.294 59 I CA 0.503 61.775 61.300 -0.047 0.000 1.428 59 I CB -0.533 37.441 38.000 -0.043 0.000 1.070 59 I HN 0.404 nan 8.210 nan 0.000 0.478 60 T N 0.197 114.701 114.554 -0.082 0.000 2.904 60 T HA -0.089 4.278 4.350 0.029 0.000 0.267 60 T C 1.322 176.002 174.700 -0.033 0.000 1.059 60 T CA 1.549 63.611 62.100 -0.063 0.000 1.137 60 T CB -0.434 68.386 68.868 -0.080 0.000 0.879 60 T HN 0.643 nan 8.240 nan 0.000 0.467 61 N N -0.442 118.245 118.700 -0.021 0.000 2.116 61 N HA 0.150 4.908 4.740 0.029 0.000 0.230 61 N C 0.025 175.538 175.510 0.005 0.000 1.326 61 N CA -0.126 52.922 53.050 -0.005 0.000 0.867 61 N CB -0.757 37.732 38.487 0.003 0.000 1.174 61 N HN 0.265 nan 8.380 nan 0.000 0.506 62 N N 0.684 119.388 118.700 0.007 0.000 2.714 62 N HA -0.231 4.527 4.740 0.029 0.000 0.250 62 N C -1.038 174.487 175.510 0.025 0.000 1.117 62 N CA 0.991 54.050 53.050 0.015 0.000 0.719 62 N CB -0.960 37.531 38.487 0.007 0.000 1.081 62 N HN 0.698 nan 8.380 nan 0.000 0.557 63 E N 0.933 121.159 120.200 0.042 0.000 2.257 63 E HA 0.071 4.438 4.350 0.029 0.000 0.278 63 E C -0.392 176.256 176.600 0.081 0.000 1.049 63 E CA -0.340 56.093 56.400 0.055 0.000 0.876 63 E CB 0.497 30.239 29.700 0.070 0.000 1.035 63 E HN 0.131 nan 8.360 nan 0.000 0.419 64 K N 2.713 123.139 120.400 0.043 0.000 2.350 64 K HA 0.161 4.498 4.320 0.029 0.000 0.279 64 K C -0.141 176.565 176.600 0.176 0.000 1.027 64 K CA -0.280 56.038 56.287 0.053 0.000 0.969 64 K CB 0.936 33.340 32.500 -0.160 0.000 0.954 64 K HN 0.353 nan 8.250 nan 0.000 0.474 65 V N -0.943 119.125 119.914 0.257 0.000 3.160 65 V HA 0.592 4.729 4.120 0.029 0.000 0.310 65 V C -0.652 175.596 176.094 0.256 0.000 1.181 65 V CA -1.118 61.329 62.300 0.246 0.000 1.047 65 V CB 1.975 33.879 31.823 0.133 0.000 1.068 65 V HN 0.361 nan 8.190 nan 0.000 0.441 66 V N 1.356 121.366 119.914 0.159 0.000 2.459 66 V HA 0.647 4.784 4.120 0.029 0.000 0.295 66 V C -0.354 175.842 176.094 0.170 0.000 1.029 66 V CA -0.463 61.913 62.300 0.128 0.000 0.874 66 V CB 1.645 33.479 31.823 0.018 0.000 0.985 66 V HN 0.765 nan 8.190 nan 0.000 0.438 67 V N 4.715 124.735 119.914 0.177 0.000 2.444 67 V HA 0.453 4.590 4.120 0.029 0.000 0.294 67 V C -0.129 176.116 176.094 0.252 0.000 1.022 67 V CA -0.850 61.538 62.300 0.148 0.000 0.850 67 V CB 1.749 33.626 31.823 0.089 0.000 0.992 67 V HN 0.838 nan 8.190 nan 0.000 0.426 68 K N 5.511 126.053 120.400 0.237 0.000 2.316 68 K HA 0.583 4.920 4.320 0.029 0.000 0.267 68 K C -0.878 175.841 176.600 0.198 0.000 1.025 68 K CA -0.489 55.939 56.287 0.236 0.000 0.896 68 K CB 0.865 33.560 32.500 0.324 0.000 1.124 68 K HN 0.630 nan 8.250 nan 0.000 0.451 69 I N 5.826 126.534 120.570 0.231 0.000 2.312 69 I HA 0.103 4.290 4.170 0.029 0.000 0.291 69 I C -0.372 175.844 176.117 0.166 0.000 1.031 69 I CA -0.982 60.440 61.300 0.204 0.000 1.293 69 I CB 0.731 38.892 38.000 0.269 0.000 1.403 69 I HN 0.370 nan 8.210 nan 0.000 0.484 70 L N 7.737 129.048 121.223 0.147 0.000 2.380 70 L HA 0.213 4.571 4.340 0.029 0.000 0.273 70 L C 0.453 177.398 176.870 0.126 0.000 1.138 70 L CA 0.252 55.176 54.840 0.139 0.000 0.832 70 L CB 0.089 42.226 42.059 0.131 0.000 1.124 70 L HN 0.456 nan 8.230 nan 0.000 0.454 71 K N 3.759 124.239 120.400 0.132 0.000 2.154 71 K HA 0.356 4.693 4.320 0.029 0.000 0.264 71 K C -2.179 174.471 176.600 0.084 0.000 1.008 71 K CA -1.625 54.729 56.287 0.111 0.000 0.937 71 K CB 0.189 32.766 32.500 0.128 0.000 1.002 71 K HN 0.343 nan 8.250 nan 0.000 0.469 72 P HA -0.069 nan 4.420 nan 0.000 0.260 72 P C -0.975 176.322 177.300 -0.005 0.000 1.185 72 P CA 0.152 63.272 63.100 0.033 0.000 0.763 72 P CB 0.507 32.224 31.700 0.029 0.000 0.776 73 V N 3.910 123.810 119.914 -0.024 0.000 3.181 73 V HA 0.298 4.435 4.120 0.029 0.000 0.308 73 V C -0.502 175.566 176.094 -0.044 0.000 1.214 73 V CA -1.285 60.962 62.300 -0.089 0.000 1.053 73 V CB 2.284 33.999 31.823 -0.180 0.000 1.069 73 V HN 0.345 nan 8.190 nan 0.000 0.441 74 K N 2.493 122.859 120.400 -0.057 0.000 2.404 74 K HA -0.072 4.265 4.320 0.029 0.000 0.271 74 K C 0.993 177.605 176.600 0.020 0.000 1.130 74 K CA 0.402 56.682 56.287 -0.012 0.000 1.181 74 K CB 0.167 32.661 32.500 -0.011 0.000 0.840 74 K HN 0.481 nan 8.250 nan 0.000 0.483 75 K N 2.830 123.255 120.400 0.042 0.000 2.218 75 K HA -0.252 4.086 4.320 0.029 0.000 0.205 75 K C 1.879 178.538 176.600 0.098 0.000 1.046 75 K CA 1.861 58.190 56.287 0.070 0.000 0.933 75 K CB -0.013 32.531 32.500 0.073 0.000 0.728 75 K HN 0.543 nan 8.250 nan 0.000 0.454 76 K N 0.931 121.398 120.400 0.111 0.000 2.097 76 K HA -0.126 4.211 4.320 0.029 0.000 0.206 76 K C 1.599 178.310 176.600 0.186 0.000 1.049 76 K CA 1.142 57.544 56.287 0.192 0.000 0.933 76 K CB 0.019 32.641 32.500 0.203 0.000 0.717 76 K HN -0.119 nan 8.250 nan 0.000 0.442 77 K N 0.860 121.311 120.400 0.085 0.000 2.148 77 K HA -0.020 4.317 4.320 0.029 0.000 0.204 77 K C 2.178 178.770 176.600 -0.014 0.000 1.050 77 K CA 0.767 57.057 56.287 0.005 0.000 0.942 77 K CB -0.210 32.277 32.500 -0.022 0.000 0.724 77 K HN 0.259 nan 8.250 nan 0.000 0.446 78 I N 1.746 122.334 120.570 0.030 0.000 2.142 78 I HA -0.251 3.936 4.170 0.029 0.000 0.240 78 I C 2.072 178.207 176.117 0.031 0.000 1.078 78 I CA 1.369 62.693 61.300 0.041 0.000 1.343 78 I CB -0.873 37.174 38.000 0.079 0.000 1.046 78 I HN 0.180 nan 8.210 nan 0.000 0.405 79 K N 0.214 120.663 120.400 0.081 0.000 2.103 79 K HA -0.212 4.125 4.320 0.029 0.000 0.207 79 K C 2.233 178.842 176.600 0.015 0.000 1.048 79 K CA 1.202 57.565 56.287 0.126 0.000 0.930 79 K CB -0.210 32.450 32.500 0.267 0.000 0.716 79 K HN 0.256 nan 8.250 nan 0.000 0.444 80 R N 1.533 121.917 120.500 -0.194 0.000 2.070 80 R HA -0.177 4.180 4.340 0.029 0.000 0.233 80 R C 2.247 178.379 176.300 -0.280 0.000 1.137 80 R CA 1.793 57.512 56.100 -0.635 0.000 0.945 80 R CB -0.067 29.716 30.300 -0.862 0.000 0.845 80 R HN 0.222 nan 8.270 nan 0.000 0.430 81 E N 0.263 120.371 120.200 -0.154 0.000 2.051 81 E HA -0.198 4.169 4.350 0.029 0.000 0.192 81 E C 2.032 178.587 176.600 -0.075 0.000 0.991 81 E CA 1.522 57.881 56.400 -0.068 0.000 0.799 81 E CB -0.091 29.618 29.700 0.014 0.000 0.748 81 E HN 0.404 nan 8.360 nan 0.000 0.449 82 I N 0.720 121.243 120.570 -0.077 0.000 2.163 82 I HA -0.278 3.909 4.170 0.029 0.000 0.243 82 I C 2.592 178.602 176.117 -0.177 0.000 1.085 82 I CA 1.257 62.491 61.300 -0.110 0.000 1.347 82 I CB -0.236 37.704 38.000 -0.100 0.000 1.044 82 I HN 0.055 nan 8.210 nan 0.000 0.408 83 K N 1.499 121.780 120.400 -0.199 0.000 2.057 83 K HA -0.116 4.222 4.320 0.029 0.000 0.207 83 K C 1.868 178.380 176.600 -0.147 0.000 1.049 83 K CA 1.561 57.702 56.287 -0.242 0.000 0.931 83 K CB -0.359 32.076 32.500 -0.108 0.000 0.714 83 K HN 0.250 nan 8.250 nan 0.000 0.440 84 I N 0.280 120.756 120.570 -0.156 0.000 2.142 84 I HA -0.306 3.881 4.170 0.029 0.000 0.240 84 I C 2.099 178.032 176.117 -0.307 0.000 1.078 84 I CA 1.253 62.375 61.300 -0.297 0.000 1.343 84 I CB -0.235 37.543 38.000 -0.369 0.000 1.046 84 I HN 0.143 nan 8.210 nan 0.000 0.405 85 L N 0.224 121.288 121.223 -0.265 0.000 2.083 85 L HA -0.228 4.129 4.340 0.029 0.000 0.209 85 L C 2.493 179.247 176.870 -0.192 0.000 1.083 85 L CA 1.487 56.165 54.840 -0.270 0.000 0.752 85 L CB -0.566 41.424 42.059 -0.114 0.000 0.899 85 L HN 0.286 nan 8.230 nan 0.000 0.433 86 E N -0.140 119.961 120.200 -0.165 0.000 2.072 86 E HA -0.186 4.181 4.350 0.029 0.000 0.191 86 E C 1.879 178.425 176.600 -0.090 0.000 0.985 86 E CA 1.006 57.332 56.400 -0.124 0.000 0.801 86 E CB -0.090 29.525 29.700 -0.143 0.000 0.750 86 E HN 0.457 nan 8.360 nan 0.000 0.452 87 N N 0.639 119.267 118.700 -0.119 0.000 2.223 87 N HA -0.116 4.641 4.740 0.029 0.000 0.185 87 N C 1.633 177.158 175.510 0.025 0.000 1.016 87 N CA 0.896 53.921 53.050 -0.042 0.000 0.863 87 N CB -0.028 38.365 38.487 -0.156 0.000 0.983 87 N HN 0.184 nan 8.380 nan 0.000 0.429 88 L N -0.070 121.109 121.223 -0.073 0.000 2.529 88 L HA 0.144 4.501 4.340 0.029 0.000 0.223 88 L C 0.892 177.765 176.870 0.005 0.000 1.113 88 L CA -0.233 54.594 54.840 -0.022 0.000 0.861 88 L CB 0.052 41.927 42.059 -0.306 0.000 1.012 88 L HN -0.003 nan 8.230 nan 0.000 0.461 89 R N 0.757 121.234 120.500 -0.038 0.000 2.537 89 R HA 0.104 4.461 4.340 0.029 0.000 0.281 89 R C 1.148 177.432 176.300 -0.026 0.000 0.988 89 R CA 1.237 57.313 56.100 -0.040 0.000 1.077 89 R CB 0.132 30.416 30.300 -0.028 0.000 0.932 89 R HN 0.303 nan 8.270 nan 0.000 0.409 90 G N 2.208 110.961 108.800 -0.078 0.000 2.195 90 G HA2 -0.244 3.733 3.960 0.029 0.000 0.246 90 G HA3 -0.244 3.733 3.960 0.029 0.000 0.246 90 G C 0.387 175.108 174.900 -0.298 0.000 0.984 90 G CA -0.159 44.871 45.100 -0.117 0.000 0.633 90 G HN 0.981 nan 8.290 nan 0.000 0.525 91 G N 0.931 109.460 108.800 -0.452 0.000 2.544 91 G HA2 0.530 4.508 3.960 0.029 0.000 0.242 91 G HA3 0.530 4.508 3.960 0.029 0.000 0.242 91 G C -1.554 172.987 174.900 -0.598 0.000 1.247 91 G CA -0.194 44.246 45.100 -1.099 0.000 0.840 91 G HN 0.289 nan 8.290 nan 0.000 0.578 92 P HA 0.084 nan 4.420 nan 0.000 0.271 92 P C -0.225 176.954 177.300 -0.201 0.000 1.226 92 P CA -0.182 62.734 63.100 -0.308 0.000 0.765 92 P CB 0.647 32.185 31.700 -0.269 0.000 0.835 93 N N 0.508 119.128 118.700 -0.134 0.000 2.741 93 N HA -0.173 4.584 4.740 0.029 0.000 0.251 93 N C -0.337 175.154 175.510 -0.033 0.000 1.112 93 N CA 0.984 53.984 53.050 -0.083 0.000 0.750 93 N CB -1.990 36.433 38.487 -0.108 0.000 1.119 93 N HN 0.536 nan 8.380 nan 0.000 0.561 94 I N 0.576 121.125 120.570 -0.034 0.000 2.404 94 I HA 0.312 4.499 4.170 0.029 0.000 0.293 94 I C 0.860 176.977 176.117 -0.001 0.000 0.992 94 I CA -1.111 60.215 61.300 0.044 0.000 1.149 94 I CB 1.443 39.419 38.000 -0.041 0.000 1.315 94 I HN -0.078 nan 8.210 nan 0.000 0.446 95 I N 5.063 125.665 120.570 0.052 0.000 2.815 95 I HA -0.050 4.138 4.170 0.029 0.000 0.291 95 I C 0.252 176.400 176.117 0.052 0.000 1.209 95 I CA 1.105 62.401 61.300 -0.008 0.000 1.431 95 I CB 0.629 38.528 38.000 -0.169 0.000 1.351 95 I HN 0.523 nan 8.210 nan 0.000 0.585 96 T N 8.799 123.431 114.554 0.131 0.000 2.743 96 T HA 0.316 4.684 4.350 0.029 0.000 0.292 96 T C -0.342 174.518 174.700 0.268 0.000 0.972 96 T CA -0.382 61.799 62.100 0.136 0.000 0.967 96 T CB 0.420 69.331 68.868 0.072 0.000 0.926 96 T HN 0.444 nan 8.240 nan 0.000 0.459 97 L N 4.152 125.465 121.223 0.151 0.000 2.407 97 L HA 0.481 4.838 4.340 0.029 0.000 0.282 97 L C 1.138 177.948 176.870 -0.101 0.000 1.110 97 L CA 0.158 54.944 54.840 -0.090 0.000 0.863 97 L CB -0.025 41.946 42.059 -0.146 0.000 1.207 97 L HN 0.768 nan 8.230 nan 0.000 0.454 98 A N 3.304 126.053 122.820 -0.118 0.000 2.030 98 A HA 0.185 4.522 4.320 0.029 0.000 0.215 98 A C 0.544 178.099 177.584 -0.049 0.000 1.164 98 A CA 0.627 52.636 52.037 -0.046 0.000 0.697 98 A CB -0.136 18.868 19.000 0.007 0.000 0.827 98 A HN 0.700 nan 8.150 nan 0.000 0.457 99 D N -2.664 117.658 120.400 -0.130 0.000 2.692 99 D HA 0.418 5.075 4.640 0.029 0.000 0.290 99 D C -1.728 174.476 176.300 -0.161 0.000 1.281 99 D CA -0.302 53.654 54.000 -0.074 0.000 0.804 99 D CB 1.123 41.971 40.800 0.081 0.000 1.331 99 D HN 0.096 nan 8.370 nan 0.000 0.432 100 I N 1.736 122.259 120.570 -0.078 0.000 2.548 100 I HA 0.565 4.753 4.170 0.029 0.000 0.287 100 I C -1.101 175.113 176.117 0.162 0.000 1.103 100 I CA -0.562 60.697 61.300 -0.068 0.000 1.049 100 I CB 1.247 39.111 38.000 -0.227 0.000 1.232 100 I HN 0.304 nan 8.210 nan 0.000 0.429 101 V N 3.693 123.746 119.914 0.232 0.000 3.155 101 V HA 0.648 4.785 4.120 0.029 0.000 0.313 101 V C -0.773 175.530 176.094 0.349 0.000 1.162 101 V CA -0.924 61.583 62.300 0.344 0.000 1.048 101 V CB 1.952 33.924 31.823 0.249 0.000 1.092 101 V HN 0.650 nan 8.190 nan 0.000 0.447 102 K N 0.876 121.367 120.400 0.153 0.000 2.110 102 K HA 0.403 4.740 4.320 0.029 0.000 0.263 102 K C -1.072 175.528 176.600 0.000 0.000 0.975 102 K CA -0.544 55.725 56.287 -0.029 0.000 0.895 102 K CB 1.624 33.938 32.500 -0.311 0.000 1.060 102 K HN 0.939 nan 8.250 nan 0.000 0.448 103 D N 2.814 123.215 120.400 0.002 0.000 2.371 103 D HA 0.055 4.712 4.640 0.029 0.000 0.256 103 D C -1.726 174.560 176.300 -0.024 0.000 1.193 103 D CA -1.800 52.202 54.000 0.004 0.000 0.881 103 D CB 1.162 41.977 40.800 0.024 0.000 1.143 103 D HN 0.118 nan 8.370 nan 0.000 0.473 104 P HA -0.202 nan 4.420 nan 0.000 0.216 104 P C 1.172 178.454 177.300 -0.030 0.000 1.154 104 P CA 0.719 63.801 63.100 -0.031 0.000 0.865 104 P CB 0.236 31.919 31.700 -0.028 0.000 0.789 105 V N -0.727 119.174 119.914 -0.021 0.000 2.261 105 V HA -0.135 4.002 4.120 0.029 0.000 0.235 105 V C 2.223 178.309 176.094 -0.013 0.000 1.044 105 V CA 2.272 64.564 62.300 -0.013 0.000 1.007 105 V CB -1.409 30.413 31.823 -0.002 0.000 0.647 105 V HN 0.051 nan 8.190 nan 0.000 0.462 106 S N -0.218 115.481 115.700 -0.003 0.000 2.522 106 S HA -0.033 4.455 4.470 0.029 0.000 0.227 106 S C 1.254 175.843 174.600 -0.018 0.000 0.986 106 S CA 0.714 58.913 58.200 -0.001 0.000 0.929 106 S CB -0.320 62.892 63.200 0.020 0.000 0.769 106 S HN 0.657 nan 8.310 nan 0.000 0.529 107 R N 0.955 121.433 120.500 -0.038 0.000 3.875 107 R HA -0.176 4.182 4.340 0.029 0.000 0.321 107 R C -0.063 176.197 176.300 -0.066 0.000 1.196 107 R CA 1.208 57.258 56.100 -0.084 0.000 0.868 107 R CB -2.985 27.247 30.300 -0.112 0.000 1.333 107 R HN 0.423 nan 8.270 nan 0.000 0.522 108 T N -1.688 112.866 114.554 0.000 0.000 2.868 108 T HA 0.582 4.949 4.350 0.029 0.000 0.292 108 T C -2.123 172.641 174.700 0.107 0.000 1.028 108 T CA -1.564 60.570 62.100 0.056 0.000 1.059 108 T CB 1.290 70.202 68.868 0.074 0.000 0.991 108 T HN 0.119 nan 8.240 nan 0.000 0.531 109 P HA 0.443 nan 4.420 nan 0.000 0.275 109 P C -1.239 176.178 177.300 0.196 0.000 1.227 109 P CA -0.453 62.838 63.100 0.318 0.000 0.781 109 P CB 0.506 32.405 31.700 0.331 0.000 0.906 110 A N 4.189 127.119 122.820 0.184 0.000 2.311 110 A HA 0.522 4.859 4.320 0.029 0.000 0.306 110 A C -0.533 177.051 177.584 -0.000 0.000 1.189 110 A CA -0.734 51.360 52.037 0.095 0.000 0.791 110 A CB 0.230 19.276 19.000 0.076 0.000 1.172 110 A HN 0.463 nan 8.150 nan 0.000 0.481 111 L N 3.178 124.363 121.223 -0.064 0.000 2.281 111 L HA 0.376 4.733 4.340 0.029 0.000 0.285 111 L C -0.490 176.099 176.870 -0.468 0.000 1.074 111 L CA -0.654 53.998 54.840 -0.313 0.000 0.817 111 L CB 1.307 43.156 42.059 -0.351 0.000 1.168 111 L HN 0.410 nan 8.230 nan 0.000 0.434 112 V N 4.172 123.753 119.914 -0.554 0.000 2.370 112 V HA 0.388 4.525 4.120 0.029 0.000 0.279 112 V C -0.197 175.559 176.094 -0.564 0.000 1.029 112 V CA -0.316 61.686 62.300 -0.497 0.000 0.870 112 V CB 1.040 32.501 31.823 -0.603 0.000 0.984 112 V HN 0.359 nan 8.190 nan 0.000 0.451 113 F N 2.105 122.012 119.950 -0.071 0.000 2.507 113 F HA 0.469 5.011 4.527 0.024 0.000 0.327 113 F C 0.777 176.572 175.800 -0.008 0.000 1.068 113 F CA -1.226 56.753 58.000 -0.035 0.000 0.965 113 F CB 1.158 40.142 39.000 -0.027 0.000 1.192 113 F HN 0.680 nan 8.300 nan 0.000 0.476 114 E N -0.016 120.311 120.200 0.212 0.000 2.565 114 E HA -0.151 4.216 4.350 0.029 0.000 0.268 114 E C -0.833 175.866 176.600 0.165 0.000 1.000 114 E CA -0.091 56.404 56.400 0.159 0.000 0.964 114 E CB 0.276 30.047 29.700 0.118 0.000 0.955 114 E HN 0.688 nan 8.360 nan 0.000 0.459 115 H N 1.311 120.432 119.070 0.084 0.000 2.764 115 H HA 0.322 4.896 4.556 0.030 0.000 0.341 115 H C -0.971 174.390 175.328 0.054 0.000 1.072 115 H CA -0.080 56.012 56.048 0.074 0.000 1.444 115 H CB 0.743 30.543 29.762 0.064 0.000 1.458 115 H HN 0.293 nan 8.280 nan 0.000 0.572 116 V N 4.808 124.518 119.914 -0.339 0.000 2.841 116 V HA 0.094 4.231 4.120 0.029 0.000 0.310 116 V C -0.200 175.759 176.094 -0.225 0.000 1.090 116 V CA -1.290 60.925 62.300 -0.142 0.000 0.930 116 V CB 1.871 33.632 31.823 -0.103 0.000 1.014 116 V HN 0.951 nan 8.190 nan 0.000 0.425 117 N N 2.533 121.244 118.700 0.019 0.000 2.407 117 N HA -0.053 4.704 4.740 0.029 0.000 0.250 117 N C 0.416 175.924 175.510 -0.003 0.000 1.236 117 N CA 0.498 53.589 53.050 0.069 0.000 0.879 117 N CB 0.407 38.970 38.487 0.128 0.000 1.088 117 N HN 0.714 nan 8.380 nan 0.000 0.450 118 N N 1.411 120.117 118.700 0.010 0.000 2.652 118 N HA 0.044 4.801 4.740 0.029 0.000 0.259 118 N C -1.284 174.223 175.510 -0.004 0.000 1.240 118 N CA -0.238 52.802 53.050 -0.017 0.000 0.951 118 N CB -0.460 38.024 38.487 -0.004 0.000 1.281 118 N HN 0.572 nan 8.380 nan 0.000 0.507 119 T N -1.835 112.721 114.554 0.003 0.000 2.809 119 T HA 0.405 4.772 4.350 0.029 0.000 0.284 119 T C -0.422 174.274 174.700 -0.006 0.000 0.992 119 T CA -1.114 60.990 62.100 0.007 0.000 0.957 119 T CB 1.315 70.197 68.868 0.024 0.000 0.942 119 T HN 0.241 nan 8.240 nan 0.000 0.439 120 D N 1.886 122.284 120.400 -0.005 0.000 2.294 120 D HA 0.279 4.936 4.640 0.029 0.000 0.250 120 D C 0.742 177.031 176.300 -0.019 0.000 1.058 120 D CA -1.230 52.766 54.000 -0.007 0.000 0.950 120 D CB 0.590 41.409 40.800 0.032 0.000 1.158 120 D HN 0.237 nan 8.370 nan 0.000 0.453 121 F N 0.843 120.644 119.950 -0.247 0.000 2.154 121 F HA -0.137 4.406 4.527 0.028 0.000 0.301 121 F C 2.087 177.636 175.800 -0.418 0.000 1.087 121 F CA 1.531 59.339 58.000 -0.321 0.000 1.274 121 F CB -0.200 38.584 39.000 -0.360 0.000 1.009 121 F HN 0.490 nan 8.300 nan 0.000 0.485 122 K N -0.112 119.980 120.400 -0.513 0.000 2.211 122 K HA -0.224 4.113 4.320 0.029 0.000 0.204 122 K C 1.965 178.423 176.600 -0.237 0.000 1.047 122 K CA 1.629 57.478 56.287 -0.730 0.000 0.935 122 K CB -0.127 31.947 32.500 -0.710 0.000 0.728 122 K HN 0.427 nan 8.250 nan 0.000 0.452 123 Q N -0.256 119.449 119.800 -0.158 0.000 2.297 123 Q HA -0.047 4.310 4.340 0.029 0.000 0.204 123 Q C 1.672 177.636 176.000 -0.060 0.000 0.962 123 Q CA 0.854 56.618 55.803 -0.065 0.000 0.879 123 Q CB 0.252 28.968 28.738 -0.037 0.000 0.947 123 Q HN 0.330 nan 8.270 nan 0.000 0.462 124 L N -1.242 119.910 121.223 -0.119 0.000 2.609 124 L HA 0.068 4.425 4.340 0.029 0.000 0.230 124 L C 1.850 178.617 176.870 -0.172 0.000 1.064 124 L CA -0.025 54.721 54.840 -0.157 0.000 0.873 124 L CB -0.158 41.756 42.059 -0.243 0.000 1.139 124 L HN 0.254 nan 8.230 nan 0.000 0.490 125 Y N -0.007 119.970 120.300 -0.538 0.000 2.509 125 Y HA 0.036 4.604 4.550 0.030 0.000 0.293 125 Y C 2.049 177.732 175.900 -0.362 0.000 1.133 125 Y CA 0.099 57.778 58.100 -0.703 0.000 1.283 125 Y CB -0.835 36.840 38.460 -1.308 0.000 1.001 125 Y HN 0.099 nan 8.280 nan 0.000 0.555 126 Q N 0.951 120.535 119.800 -0.360 0.000 2.451 126 Q HA 0.043 4.400 4.340 0.029 0.000 0.206 126 Q C 0.770 176.665 176.000 -0.175 0.000 0.947 126 Q CA 1.299 56.881 55.803 -0.368 0.000 0.937 126 Q CB -0.122 28.445 28.738 -0.285 0.000 1.025 126 Q HN 0.738 nan 8.270 nan 0.000 0.511 127 T N -3.236 111.248 114.554 -0.117 0.000 3.339 127 T HA 0.417 4.785 4.350 0.029 0.000 0.292 127 T C 0.368 175.064 174.700 -0.006 0.000 1.012 127 T CA -0.281 61.794 62.100 -0.042 0.000 0.937 127 T CB -0.280 68.573 68.868 -0.024 0.000 1.164 127 T HN -0.090 nan 8.240 nan 0.000 0.509 128 L N 2.590 123.804 121.223 -0.014 0.000 2.439 128 L HA 0.510 4.867 4.340 0.029 0.000 0.261 128 L C 1.293 178.228 176.870 0.109 0.000 1.153 128 L CA -0.982 53.897 54.840 0.065 0.000 0.808 128 L CB 0.914 43.031 42.059 0.097 0.000 1.126 128 L HN 0.367 nan 8.230 nan 0.000 0.460 129 T N -3.387 111.262 114.554 0.159 0.000 2.813 129 T HA -0.015 4.352 4.350 0.029 0.000 0.297 129 T C 0.769 175.560 174.700 0.151 0.000 1.036 129 T CA -0.514 61.690 62.100 0.174 0.000 1.044 129 T CB 1.016 69.992 68.868 0.181 0.000 0.993 129 T HN 0.689 nan 8.240 nan 0.000 0.535 130 D N -0.217 120.260 120.400 0.129 0.000 2.133 130 D HA -0.235 4.422 4.640 0.029 0.000 0.192 130 D C 1.588 177.948 176.300 0.099 0.000 1.001 130 D CA 1.734 55.782 54.000 0.080 0.000 0.844 130 D CB -0.558 40.283 40.800 0.069 0.000 0.944 130 D HN 0.735 nan 8.370 nan 0.000 0.447 131 Y N 0.884 121.198 120.300 0.024 0.000 2.128 131 Y HA -0.192 4.375 4.550 0.029 0.000 0.284 131 Y C 1.934 177.868 175.900 0.056 0.000 1.154 131 Y CA 2.239 60.342 58.100 0.004 0.000 1.149 131 Y CB -0.288 38.164 38.460 -0.013 0.000 0.976 131 Y HN -0.057 nan 8.280 nan 0.000 0.505 132 D N 0.113 120.677 120.400 0.274 0.000 2.178 132 D HA -0.165 4.492 4.640 0.029 0.000 0.202 132 D C 2.240 178.736 176.300 0.327 0.000 0.974 132 D CA 1.517 55.680 54.000 0.272 0.000 0.841 132 D CB -0.285 40.749 40.800 0.391 0.000 0.953 132 D HN 0.467 nan 8.370 nan 0.000 0.478 133 I N 0.889 121.617 120.570 0.263 0.000 2.163 133 I HA -0.276 3.911 4.170 0.029 0.000 0.243 133 I C 2.460 178.744 176.117 0.279 0.000 1.085 133 I CA 1.105 62.591 61.300 0.309 0.000 1.347 133 I CB -0.169 37.958 38.000 0.212 0.000 1.044 133 I HN -0.047 nan 8.210 nan 0.000 0.408 134 R N 0.155 120.681 120.500 0.043 0.000 2.091 134 R HA -0.210 4.148 4.340 0.029 0.000 0.238 134 R C 2.386 178.725 176.300 0.066 0.000 1.136 134 R CA 1.805 57.814 56.100 -0.151 0.000 0.959 134 R CB -0.860 29.077 30.300 -0.606 0.000 0.856 134 R HN 0.290 nan 8.270 nan 0.000 0.437 135 F N 0.858 120.666 119.950 -0.236 0.000 2.075 135 F HA -0.238 4.306 4.527 0.029 0.000 0.297 135 F C 1.882 177.619 175.800 -0.105 0.000 1.113 135 F CA 1.465 59.296 58.000 -0.282 0.000 1.218 135 F CB -0.317 38.398 39.000 -0.475 0.000 0.984 135 F HN -0.107 nan 8.300 nan 0.000 0.472 136 Y N -0.591 119.835 120.300 0.210 0.000 2.314 136 Y HA -0.157 4.411 4.550 0.030 0.000 0.293 136 Y C 2.449 178.331 175.900 -0.030 0.000 1.129 136 Y CA 0.853 58.990 58.100 0.062 0.000 1.201 136 Y CB -0.708 37.910 38.460 0.263 0.000 0.999 136 Y HN 0.053 nan 8.280 nan 0.000 0.541 137 M N -1.482 118.293 119.600 0.292 0.000 2.108 137 M HA -0.293 4.204 4.480 0.029 0.000 0.261 137 M C 2.010 178.359 176.300 0.081 0.000 1.066 137 M CA 1.723 57.202 55.300 0.298 0.000 1.107 137 M CB -1.343 31.644 32.600 0.644 0.000 1.356 137 M HN 0.376 nan 8.290 nan 0.000 0.406 138 Y N 1.621 121.806 120.300 -0.193 0.000 2.181 138 Y HA -0.206 4.362 4.550 0.029 0.000 0.288 138 Y C 2.291 177.930 175.900 -0.435 0.000 1.146 138 Y CA 1.599 59.343 58.100 -0.594 0.000 1.164 138 Y CB -0.074 37.994 38.460 -0.653 0.000 0.982 138 Y HN 0.240 nan 8.280 nan 0.000 0.515 139 E N 0.216 120.214 120.200 -0.337 0.000 2.110 139 E HA -0.186 4.181 4.350 0.029 0.000 0.193 139 E C 2.338 178.767 176.600 -0.285 0.000 0.988 139 E CA 1.545 57.748 56.400 -0.329 0.000 0.804 139 E CB -0.424 29.123 29.700 -0.256 0.000 0.745 139 E HN 0.589 nan 8.360 nan 0.000 0.458 140 I N 0.836 121.258 120.570 -0.247 0.000 2.226 140 I HA -0.257 3.930 4.170 0.029 0.000 0.245 140 I C 2.489 178.456 176.117 -0.250 0.000 1.100 140 I CA 0.789 61.941 61.300 -0.245 0.000 1.374 140 I CB -0.297 37.559 38.000 -0.240 0.000 1.057 140 I HN 0.034 nan 8.210 nan 0.000 0.413 141 L N 0.580 121.630 121.223 -0.289 0.000 2.079 141 L HA -0.240 4.118 4.340 0.029 0.000 0.210 141 L C 2.574 179.231 176.870 -0.354 0.000 1.081 141 L CA 1.530 56.181 54.840 -0.315 0.000 0.752 141 L CB -0.510 41.297 42.059 -0.420 0.000 0.896 141 L HN 0.202 nan 8.230 nan 0.000 0.433 142 K N -0.137 119.998 120.400 -0.442 0.000 2.063 142 K HA -0.195 4.143 4.320 0.029 0.000 0.208 142 K C 2.219 178.705 176.600 -0.191 0.000 1.048 142 K CA 1.519 57.601 56.287 -0.342 0.000 0.928 142 K CB -0.307 31.983 32.500 -0.351 0.000 0.713 142 K HN 0.315 nan 8.250 nan 0.000 0.442 143 A N 1.245 123.960 122.820 -0.175 0.000 1.902 143 A HA -0.122 4.215 4.320 0.029 0.000 0.217 143 A C 2.124 179.670 177.584 -0.063 0.000 1.181 143 A CA 1.251 53.245 52.037 -0.072 0.000 0.623 143 A CB -0.585 18.381 19.000 -0.057 0.000 0.818 143 A HN 0.149 nan 8.150 nan 0.000 0.443 144 L N -0.840 120.262 121.223 -0.201 0.000 2.072 144 L HA -0.156 4.201 4.340 0.029 0.000 0.205 144 L C 2.421 178.961 176.870 -0.549 0.000 1.079 144 L CA 1.678 56.263 54.840 -0.426 0.000 0.752 144 L CB -0.616 41.202 42.059 -0.403 0.000 0.906 144 L HN 0.408 nan 8.230 nan 0.000 0.436 145 D N -0.638 119.605 120.400 -0.262 0.000 2.117 145 D HA -0.270 4.388 4.640 0.029 0.000 0.197 145 D C 2.056 178.278 176.300 -0.130 0.000 0.987 145 D CA 1.273 55.206 54.000 -0.111 0.000 0.829 145 D CB -0.047 40.733 40.800 -0.033 0.000 0.961 145 D HN 0.246 nan 8.370 nan 0.000 0.460 146 Y N 0.845 121.021 120.300 -0.206 0.000 2.114 146 Y HA -0.254 4.312 4.550 0.028 0.000 0.284 146 Y C 2.733 178.514 175.900 -0.198 0.000 1.143 146 Y CA 2.123 60.111 58.100 -0.186 0.000 1.135 146 Y CB -0.813 37.564 38.460 -0.140 0.000 0.980 146 Y HN 0.364 nan 8.280 nan 0.000 0.499 147 C N -0.440 118.823 119.300 -0.061 0.000 2.440 147 C HA -0.152 4.325 4.460 0.029 0.000 0.278 147 C C 2.432 177.385 174.990 -0.062 0.000 1.295 147 C CA 1.416 60.411 59.018 -0.039 0.000 1.738 147 C CB -1.831 26.053 27.740 0.240 0.000 1.987 147 C HN 0.638 nan 8.230 nan 0.000 0.492 148 H N 2.044 120.967 119.070 -0.246 0.000 2.353 148 H HA -0.119 4.454 4.556 0.028 0.000 0.300 148 H C 2.702 177.417 175.328 -1.022 0.000 1.090 148 H CA 1.680 57.364 56.048 -0.606 0.000 1.327 148 H CB -0.088 29.349 29.762 -0.543 0.000 1.383 148 H HN 0.730 nan 8.280 nan 0.000 0.508 149 S N 0.802 115.802 115.700 -1.165 0.000 2.442 149 S HA -0.122 4.365 4.470 0.029 0.000 0.236 149 S C 1.696 175.852 174.600 -0.739 0.000 1.007 149 S CA 0.922 58.164 58.200 -1.597 0.000 0.965 149 S CB -0.164 62.375 63.200 -1.101 0.000 0.773 149 S HN 0.337 nan 8.310 nan 0.000 0.504 150 M N 0.988 120.280 119.600 -0.515 0.000 2.549 150 M HA 0.307 4.805 4.480 0.029 0.000 0.273 150 M C 1.204 177.558 176.300 0.090 0.000 1.213 150 M CA 0.343 55.512 55.300 -0.218 0.000 0.976 150 M CB 0.183 32.632 32.600 -0.251 0.000 1.457 150 M HN 0.551 nan 8.290 nan 0.000 0.485 151 G N 2.062 110.910 108.800 0.080 0.000 2.176 151 G HA2 -0.243 3.734 3.960 0.029 0.000 0.252 151 G HA3 -0.243 3.734 3.960 0.029 0.000 0.252 151 G C -0.149 174.989 174.900 0.398 0.000 1.024 151 G CA -0.041 45.279 45.100 0.366 0.000 0.755 151 G HN 0.527 nan 8.290 nan 0.000 0.507 152 I N 0.414 121.170 120.570 0.311 0.000 2.436 152 I HA 0.451 4.638 4.170 0.029 0.000 0.289 152 I C 0.627 176.979 176.117 0.392 0.000 1.010 152 I CA -0.889 60.512 61.300 0.168 0.000 1.098 152 I CB 1.613 39.604 38.000 -0.015 0.000 1.266 152 I HN 0.006 nan 8.210 nan 0.000 0.434 153 M N 4.938 124.682 119.600 0.241 0.000 2.188 153 M HA 0.233 4.731 4.480 0.029 0.000 0.357 153 M C 1.172 177.602 176.300 0.217 0.000 1.204 153 M CA -0.416 55.028 55.300 0.241 0.000 1.095 153 M CB 1.290 33.892 32.600 0.005 0.000 1.604 153 M HN 0.614 nan 8.290 nan 0.000 0.464 154 H N 4.517 123.684 119.070 0.162 0.000 2.307 154 H HA 0.020 4.595 4.556 0.031 0.000 0.303 154 H C 0.507 175.778 175.328 -0.096 0.000 1.073 154 H CA 2.047 58.052 56.048 -0.071 0.000 1.338 154 H CB 0.488 30.058 29.762 -0.320 0.000 1.389 154 H HN 0.752 nan 8.280 nan 0.000 0.503 155 R N -0.233 120.323 120.500 0.093 0.000 3.963 155 R HA -0.173 4.184 4.340 0.029 0.000 0.394 155 R C -0.594 175.721 176.300 0.025 0.000 1.131 155 R CA 1.028 57.149 56.100 0.034 0.000 1.059 155 R CB -1.723 28.574 30.300 -0.004 0.000 1.614 155 R HN 0.351 nan 8.270 nan 0.000 0.546 156 D N 0.055 120.547 120.400 0.154 0.000 3.007 156 D HA 0.138 4.795 4.640 0.029 0.000 0.363 156 D C -0.714 175.613 176.300 0.045 0.000 1.474 156 D CA -0.152 53.886 54.000 0.065 0.000 0.767 156 D CB 0.798 41.559 40.800 -0.065 0.000 1.227 156 D HN -0.017 nan 8.370 nan 0.000 0.471 157 V N 2.766 122.651 119.914 -0.049 0.000 2.450 157 V HA 0.222 4.359 4.120 0.029 0.000 0.281 157 V C 0.433 176.249 176.094 -0.465 0.000 1.019 157 V CA 0.678 62.781 62.300 -0.329 0.000 1.062 157 V CB 0.186 31.862 31.823 -0.244 0.000 0.979 157 V HN 0.289 nan 8.190 nan 0.000 0.477 158 K N 4.288 124.334 120.400 -0.590 0.000 2.607 158 K HA 0.512 4.849 4.320 0.029 0.000 0.287 158 K C -2.921 173.351 176.600 -0.546 0.000 0.996 158 K CA -1.663 54.044 56.287 -0.968 0.000 0.876 158 K CB 1.533 33.437 32.500 -0.994 0.000 1.496 158 K HN 0.028 nan 8.250 nan 0.000 0.415 159 P HA -0.193 nan 4.420 nan 0.000 0.216 159 P C 0.801 177.931 177.300 -0.283 0.000 1.153 159 P CA 1.284 64.157 63.100 -0.379 0.000 0.858 159 P CB -0.038 31.233 31.700 -0.715 0.000 0.789 160 H N -1.249 117.663 119.070 -0.263 0.000 2.518 160 H HA 0.022 4.597 4.556 0.032 0.000 0.289 160 H C 0.965 176.169 175.328 -0.206 0.000 1.051 160 H CA 1.068 56.997 56.048 -0.199 0.000 1.280 160 H CB -0.919 28.747 29.762 -0.159 0.000 1.380 160 H HN 0.299 nan 8.280 nan 0.000 0.566 161 N N -0.054 118.563 118.700 -0.139 0.000 2.276 161 N HA 0.085 4.842 4.740 0.029 0.000 0.212 161 N C -0.809 174.547 175.510 -0.256 0.000 1.127 161 N CA -0.144 52.786 53.050 -0.199 0.000 0.834 161 N CB 1.144 39.496 38.487 -0.225 0.000 1.014 161 N HN -0.127 nan 8.380 nan 0.000 0.491 162 V N 2.220 121.997 119.914 -0.227 0.000 2.376 162 V HA 0.326 4.463 4.120 0.029 0.000 0.287 162 V C -0.273 175.720 176.094 -0.168 0.000 1.015 162 V CA -0.577 61.564 62.300 -0.266 0.000 0.834 162 V CB 1.483 33.042 31.823 -0.439 0.000 1.001 162 V HN 0.212 nan 8.190 nan 0.000 0.428 163 M N 5.843 125.355 119.600 -0.147 0.000 2.277 163 M HA 0.586 5.083 4.480 0.029 0.000 0.350 163 M C -0.651 175.600 176.300 -0.082 0.000 1.180 163 M CA -0.306 54.938 55.300 -0.094 0.000 1.103 163 M CB 1.506 34.050 32.600 -0.093 0.000 1.577 163 M HN 0.307 nan 8.290 nan 0.000 0.459 164 I N 1.561 122.108 120.570 -0.038 0.000 2.647 164 I HA 0.278 4.466 4.170 0.029 0.000 0.295 164 I C -0.606 175.548 176.117 0.060 0.000 1.078 164 I CA -0.611 60.678 61.300 -0.018 0.000 1.048 164 I CB 2.082 40.033 38.000 -0.081 0.000 1.239 164 I HN 0.519 nan 8.210 nan 0.000 0.421 165 D N 3.591 124.069 120.400 0.131 0.000 2.458 165 D HA 0.139 4.796 4.640 0.029 0.000 0.258 165 D C 0.867 177.318 176.300 0.251 0.000 1.134 165 D CA -0.192 53.922 54.000 0.189 0.000 0.915 165 D CB 0.399 41.339 40.800 0.234 0.000 1.028 165 D HN 0.480 nan 8.370 nan 0.000 0.508 166 H N 2.763 121.895 119.070 0.103 0.000 2.457 166 H HA -0.049 4.524 4.556 0.029 0.000 0.294 166 H C 1.510 176.901 175.328 0.105 0.000 1.064 166 H CA 1.949 58.089 56.048 0.153 0.000 1.330 166 H CB 0.401 30.225 29.762 0.102 0.000 1.395 166 H HN 0.577 nan 8.280 nan 0.000 0.541 167 E N -0.519 119.648 120.200 -0.054 0.000 2.077 167 E HA -0.197 4.171 4.350 0.029 0.000 0.193 167 E C 0.857 177.262 176.600 -0.324 0.000 0.989 167 E CA 1.291 57.522 56.400 -0.282 0.000 0.800 167 E CB -0.046 29.412 29.700 -0.403 0.000 0.746 167 E HN 0.742 nan 8.360 nan 0.000 0.452 168 H N -0.507 118.602 119.070 0.065 0.000 2.520 168 H HA 0.276 4.849 4.556 0.028 0.000 0.284 168 H C -0.247 175.160 175.328 0.132 0.000 1.037 168 H CA -0.130 55.963 56.048 0.075 0.000 1.168 168 H CB 0.538 30.347 29.762 0.079 0.000 1.497 168 H HN 0.017 nan 8.280 nan 0.000 0.547 169 R N 0.526 121.183 120.500 0.262 0.000 3.516 169 R HA -0.197 4.161 4.340 0.029 0.000 0.271 169 R C -0.779 175.830 176.300 0.515 0.000 1.098 169 R CA 0.499 56.851 56.100 0.420 0.000 0.732 169 R CB -2.376 28.032 30.300 0.180 0.000 1.152 169 R HN 0.465 nan 8.270 nan 0.000 0.455 170 K N 0.500 121.141 120.400 0.401 0.000 2.221 170 K HA 0.645 4.982 4.320 0.029 0.000 0.258 170 K C -0.093 176.639 176.600 0.220 0.000 0.944 170 K CA -0.784 55.666 56.287 0.272 0.000 0.823 170 K CB 1.888 34.501 32.500 0.190 0.000 1.113 170 K HN 0.130 nan 8.250 nan 0.000 0.431 171 L N 2.152 123.456 121.223 0.134 0.000 2.431 171 L HA 0.573 4.930 4.340 0.029 0.000 0.266 171 L C -1.448 175.402 176.870 -0.032 0.000 0.978 171 L CA -0.696 54.159 54.840 0.026 0.000 0.822 171 L CB 1.543 43.619 42.059 0.029 0.000 1.310 171 L HN 0.504 nan 8.230 nan 0.000 0.409 172 R N 4.129 124.587 120.500 -0.069 0.000 2.561 172 R HA 0.472 4.829 4.340 0.029 0.000 0.297 172 R C -1.361 174.881 176.300 -0.098 0.000 0.969 172 R CA -0.913 55.149 56.100 -0.063 0.000 0.879 172 R CB 2.127 32.398 30.300 -0.048 0.000 1.178 172 R HN 0.608 nan 8.270 nan 0.000 0.445 173 L N 5.146 126.335 121.223 -0.056 0.000 2.313 173 L HA 0.412 4.769 4.340 0.029 0.000 0.282 173 L C -0.002 176.898 176.870 0.050 0.000 1.092 173 L CA 0.055 54.831 54.840 -0.108 0.000 0.831 173 L CB 0.206 42.198 42.059 -0.112 0.000 1.159 173 L HN 0.651 nan 8.230 nan 0.000 0.442 174 I N 0.291 120.779 120.570 -0.136 0.000 3.436 174 I HA 0.655 4.842 4.170 0.029 0.000 0.300 174 I C -0.450 175.521 176.117 -0.242 0.000 1.131 174 I CA -0.954 60.292 61.300 -0.089 0.000 1.001 174 I CB 1.463 39.364 38.000 -0.165 0.000 1.305 174 I HN 0.518 nan 8.210 nan 0.000 0.494 175 D N 0.963 121.284 120.400 -0.133 0.000 2.872 175 D HA -0.187 4.470 4.640 0.029 0.000 0.248 175 D C -0.889 175.224 176.300 -0.313 0.000 1.104 175 D CA 0.756 54.668 54.000 -0.146 0.000 0.784 175 D CB -0.834 39.874 40.800 -0.153 0.000 1.036 175 D HN 0.669 nan 8.370 nan 0.000 0.426 176 W N 0.040 121.272 121.300 -0.112 0.000 3.438 176 W HA 0.442 5.116 4.660 0.023 0.000 0.322 176 W C 2.143 178.559 176.519 -0.172 0.000 1.261 176 W CA 0.062 57.278 57.345 -0.214 0.000 1.788 176 W CB 0.070 29.462 29.460 -0.114 0.000 1.065 176 W HN 0.383 nan 8.180 nan 0.000 0.715 177 G N 0.040 108.857 108.800 0.027 0.000 2.471 177 G HA2 -0.161 3.817 3.960 0.029 0.000 0.219 177 G HA3 -0.161 3.817 3.960 0.029 0.000 0.219 177 G C 1.274 176.173 174.900 -0.001 0.000 1.125 177 G CA 0.526 45.654 45.100 0.047 0.000 0.775 177 G HN 0.299 nan 8.290 nan 0.000 0.548 178 L N 0.489 121.667 121.223 -0.075 0.000 2.607 178 L HA 0.379 4.736 4.340 0.029 0.000 0.228 178 L C 1.753 178.559 176.870 -0.106 0.000 1.123 178 L CA -0.472 54.328 54.840 -0.068 0.000 0.890 178 L CB 0.092 42.114 42.059 -0.063 0.000 1.103 178 L HN 0.198 nan 8.230 nan 0.000 0.468 179 A N 0.694 123.423 122.820 -0.151 0.000 2.507 179 A HA 0.223 4.560 4.320 0.029 0.000 0.235 179 A C -0.007 177.520 177.584 -0.095 0.000 1.070 179 A CA 0.425 52.402 52.037 -0.100 0.000 0.768 179 A CB 0.396 19.441 19.000 0.074 0.000 1.011 179 A HN 0.250 nan 8.150 nan 0.000 0.502 180 E N -0.070 120.073 120.200 -0.096 0.000 2.390 180 E HA 0.584 4.951 4.350 0.029 0.000 0.277 180 E C -1.614 174.925 176.600 -0.103 0.000 0.939 180 E CA -0.609 55.760 56.400 -0.052 0.000 0.769 180 E CB 0.723 30.449 29.700 0.044 0.000 1.251 180 E HN 0.382 nan 8.360 nan 0.000 0.450 181 F N 2.599 122.606 119.950 0.096 0.000 2.456 181 F HA 0.224 4.767 4.527 0.026 0.000 0.358 181 F C 0.093 175.749 175.800 -0.241 0.000 1.095 181 F CA -0.098 57.894 58.000 -0.013 0.000 1.216 181 F CB 0.444 39.489 39.000 0.075 0.000 1.125 181 F HN 0.384 nan 8.300 nan 0.000 0.549 182 Y N 4.471 124.613 120.300 -0.263 0.000 2.335 182 Y HA 0.304 4.871 4.550 0.028 0.000 0.331 182 Y C -0.546 174.997 175.900 -0.595 0.000 1.094 182 Y CA -0.543 57.311 58.100 -0.409 0.000 1.253 182 Y CB 0.160 38.229 38.460 -0.650 0.000 1.203 182 Y HN 0.434 nan 8.280 nan 0.000 0.508 183 H N 6.690 125.151 119.070 -1.014 0.000 2.934 183 H HA 0.256 4.829 4.556 0.028 0.000 0.340 183 H C -2.710 171.983 175.328 -1.058 0.000 1.008 183 H CA -2.060 53.449 56.048 -0.898 0.000 1.317 183 H CB 1.815 31.207 29.762 -0.617 0.000 1.670 183 H HN 0.525 nan 8.280 nan 0.000 0.516 184 P HA 0.060 nan 4.420 nan 0.000 0.267 184 P C 1.019 178.205 177.300 -0.190 0.000 1.205 184 P CA 0.978 63.897 63.100 -0.302 0.000 0.765 184 P CB 0.939 32.624 31.700 -0.025 0.000 0.828 185 G N 1.803 110.537 108.800 -0.109 0.000 2.241 185 G HA2 -0.258 3.719 3.960 0.029 0.000 0.244 185 G HA3 -0.258 3.719 3.960 0.029 0.000 0.244 185 G C 0.227 175.014 174.900 -0.188 0.000 0.998 185 G CA 0.079 45.116 45.100 -0.105 0.000 0.621 185 G HN 0.710 nan 8.290 nan 0.000 0.519 186 Q N 1.236 120.862 119.800 -0.289 0.000 2.332 186 Q HA 0.478 4.835 4.340 0.029 0.000 0.263 186 Q C -0.144 175.503 176.000 -0.588 0.000 0.979 186 Q CA 0.002 55.525 55.803 -0.467 0.000 0.885 186 Q CB 0.324 28.696 28.738 -0.609 0.000 1.218 186 Q HN 0.551 nan 8.270 nan 0.000 0.405 187 E N 2.852 122.721 120.200 -0.553 0.000 2.197 187 E HA 0.217 4.584 4.350 0.029 0.000 0.281 187 E C -1.383 174.856 176.600 -0.603 0.000 0.995 187 E CA -0.357 55.766 56.400 -0.463 0.000 0.808 187 E CB 0.961 30.494 29.700 -0.277 0.000 1.093 187 E HN 0.469 nan 8.360 nan 0.000 0.394 188 Y N 1.072 121.188 120.300 -0.305 0.000 2.487 188 Y HA 0.140 4.706 4.550 0.027 0.000 0.337 188 Y C 0.445 176.318 175.900 -0.044 0.000 1.076 188 Y CA -1.153 56.798 58.100 -0.247 0.000 1.115 188 Y CB 1.149 39.259 38.460 -0.584 0.000 1.235 188 Y HN 0.507 nan 8.280 nan 0.000 0.468 189 N N 0.629 119.449 118.700 0.200 0.000 2.447 189 N HA 0.053 4.810 4.740 0.029 0.000 0.263 189 N C 0.625 176.290 175.510 0.258 0.000 1.226 189 N CA -0.018 53.137 53.050 0.175 0.000 0.906 189 N CB 0.923 39.494 38.487 0.139 0.000 1.060 189 N HN 0.547 nan 8.380 nan 0.000 0.468 190 V N 1.412 121.438 119.914 0.186 0.000 3.461 190 V HA 0.125 4.262 4.120 0.029 0.000 0.267 190 V C 0.911 177.038 176.094 0.056 0.000 1.186 190 V CA 0.608 62.990 62.300 0.136 0.000 1.154 190 V CB -0.693 31.177 31.823 0.079 0.000 0.802 190 V HN 0.589 nan 8.190 nan 0.000 0.474 191 R N 1.885 122.424 120.500 0.064 0.000 4.576 191 R HA 0.405 4.762 4.340 0.029 0.000 0.185 191 R C -0.224 176.105 176.300 0.049 0.000 1.837 191 R CA 0.190 56.314 56.100 0.040 0.000 1.520 191 R CB 0.026 30.351 30.300 0.042 0.000 1.403 191 R HN 0.664 nan 8.270 nan 0.000 0.831 192 V N -3.068 116.866 119.914 0.033 0.000 3.141 192 V HA 0.938 5.076 4.120 0.029 0.000 0.312 192 V C -0.129 175.969 176.094 0.006 0.000 1.157 192 V CA -1.041 61.276 62.300 0.029 0.000 1.041 192 V CB 1.724 33.574 31.823 0.044 0.000 1.071 192 V HN 0.508 nan 8.190 nan 0.000 0.441 193 A N 1.197 124.026 122.820 0.015 0.000 2.436 193 A HA 0.049 4.386 4.320 0.029 0.000 0.686 193 A C 0.170 177.788 177.584 0.057 0.000 0.139 193 A CA 0.393 52.457 52.037 0.044 0.000 0.026 193 A CB -2.101 16.938 19.000 0.065 0.000 3.974 193 A HN 2.037 nan 8.150 nan 0.000 0.548 194 S N 1.720 117.483 115.700 0.104 0.000 2.580 194 S HA 0.378 4.866 4.470 0.029 0.000 0.274 194 S C 1.544 176.199 174.600 0.092 0.000 1.329 194 S CA 0.050 58.303 58.200 0.089 0.000 1.036 194 S CB 1.412 64.695 63.200 0.138 0.000 0.919 194 S HN 0.880 nan 8.310 nan 0.000 0.515 195 R N 0.922 121.357 120.500 -0.109 0.000 2.133 195 R HA -0.218 4.139 4.340 0.029 0.000 0.245 195 R C 1.074 177.358 176.300 -0.027 0.000 1.137 195 R CA 2.050 58.066 56.100 -0.139 0.000 0.947 195 R CB -0.464 29.654 30.300 -0.304 0.000 0.865 195 R HN 0.747 nan 8.270 nan 0.000 0.437 196 Y N -1.082 119.206 120.300 -0.019 0.000 2.497 196 Y HA -0.093 4.475 4.550 0.031 0.000 0.292 196 Y C 1.406 177.056 175.900 -0.417 0.000 1.137 196 Y CA 0.639 58.583 58.100 -0.259 0.000 1.285 196 Y CB -0.155 37.994 38.460 -0.519 0.000 0.991 196 Y HN 0.082 nan 8.280 nan 0.000 0.556 197 F N -0.565 119.555 119.950 0.284 0.000 2.678 197 F HA 0.225 4.769 4.527 0.029 0.000 0.305 197 F C 0.779 176.746 175.800 0.279 0.000 1.090 197 F CA -0.738 57.427 58.000 0.276 0.000 1.272 197 F CB -0.011 39.088 39.000 0.164 0.000 1.060 197 F HN -0.336 nan 8.300 nan 0.000 0.576 198 K N 1.263 121.825 120.400 0.269 0.000 2.412 198 K HA 0.324 4.661 4.320 0.029 0.000 0.281 198 K C 0.752 177.315 176.600 -0.061 0.000 1.027 198 K CA -0.153 56.191 56.287 0.094 0.000 0.989 198 K CB 0.580 33.083 32.500 0.005 0.000 0.935 198 K HN 0.183 nan 8.250 nan 0.000 0.475 199 G N 3.079 111.710 108.800 -0.283 0.000 2.539 199 G HA2 0.106 4.084 3.960 0.029 0.000 0.258 199 G HA3 0.106 4.084 3.960 0.029 0.000 0.258 199 G C -1.728 172.752 174.900 -0.700 0.000 1.202 199 G CA -1.389 43.173 45.100 -0.896 0.000 0.851 199 G HN 0.351 nan 8.290 nan 0.000 0.556 200 P HA -0.182 nan 4.420 nan 0.000 0.217 200 P C 1.885 179.135 177.300 -0.083 0.000 1.148 200 P CA 1.532 64.400 63.100 -0.387 0.000 0.834 200 P CB 0.199 31.691 31.700 -0.347 0.000 0.783 201 E N 0.460 120.619 120.200 -0.068 0.000 2.085 201 E HA -0.183 4.184 4.350 0.029 0.000 0.194 201 E C 1.953 178.579 176.600 0.043 0.000 0.994 201 E CA 1.343 57.813 56.400 0.116 0.000 0.801 201 E CB -1.439 28.326 29.700 0.108 0.000 0.743 201 E HN 0.284 nan 8.360 nan 0.000 0.453 202 L N 0.308 121.460 121.223 -0.120 0.000 2.093 202 L HA -0.081 4.276 4.340 0.029 0.000 0.208 202 L C 2.817 179.658 176.870 -0.048 0.000 1.085 202 L CA 0.857 55.632 54.840 -0.108 0.000 0.755 202 L CB -0.467 41.481 42.059 -0.183 0.000 0.904 202 L HN 0.068 nan 8.230 nan 0.000 0.435 203 L N -0.171 121.021 121.223 -0.051 0.000 2.313 203 L HA -0.058 4.300 4.340 0.029 0.000 0.214 203 L C 1.868 178.776 176.870 0.064 0.000 1.119 203 L CA 0.358 55.185 54.840 -0.022 0.000 0.809 203 L CB -0.190 41.864 42.059 -0.009 0.000 0.933 203 L HN 0.235 nan 8.230 nan 0.000 0.449 204 V N -5.218 114.761 119.914 0.107 0.000 3.271 204 V HA 0.209 4.346 4.120 0.029 0.000 0.327 204 V C 0.197 176.378 176.094 0.144 0.000 1.389 204 V CA -0.376 62.020 62.300 0.160 0.000 1.156 204 V CB -0.282 31.637 31.823 0.161 0.000 1.103 204 V HN 0.360 nan 8.190 nan 0.000 0.453 205 D N -0.194 120.269 120.400 0.105 0.000 2.837 205 D HA -0.259 4.398 4.640 0.029 0.000 0.230 205 D C -0.309 176.076 176.300 0.142 0.000 1.152 205 D CA 1.077 55.135 54.000 0.098 0.000 0.736 205 D CB -1.154 39.689 40.800 0.072 0.000 1.084 205 D HN 0.775 nan 8.370 nan 0.000 0.429 206 Y N 1.311 121.643 120.300 0.054 0.000 2.504 206 Y HA 0.187 4.755 4.550 0.029 0.000 0.351 206 Y C 1.583 177.562 175.900 0.131 0.000 0.988 206 Y CA 0.176 58.308 58.100 0.053 0.000 1.239 206 Y CB 0.539 39.001 38.460 0.003 0.000 1.128 206 Y HN -0.063 nan 8.280 nan 0.000 0.525 207 Q N 4.218 123.833 119.800 -0.307 0.000 2.398 207 Q HA 0.035 4.393 4.340 0.029 0.000 0.204 207 Q C 0.715 176.542 176.000 -0.290 0.000 0.932 207 Q CA 0.385 56.112 55.803 -0.127 0.000 0.916 207 Q CB 0.406 29.067 28.738 -0.130 0.000 1.024 207 Q HN 0.736 nan 8.270 nan 0.000 0.504 208 M N 1.860 121.102 119.600 -0.597 0.000 3.652 208 M HA 0.139 4.636 4.480 0.029 0.000 0.208 208 M C -1.011 175.214 176.300 -0.125 0.000 1.307 208 M CA -0.440 54.652 55.300 -0.347 0.000 1.524 208 M CB 0.051 32.464 32.600 -0.312 0.000 1.067 208 M HN 0.005 nan 8.290 nan 0.000 0.590 209 Y N -1.222 119.051 120.300 -0.045 0.000 2.518 209 Y HA 0.814 5.381 4.550 0.027 0.000 0.332 209 Y C -0.315 175.528 175.900 -0.094 0.000 1.276 209 Y CA -0.892 57.122 58.100 -0.142 0.000 1.418 209 Y CB 0.320 38.680 38.460 -0.167 0.000 1.527 209 Y HN 0.472 nan 8.280 nan 0.000 0.549 210 D N -2.742 117.684 120.400 0.043 0.000 3.344 210 D HA 0.166 4.823 4.640 0.029 0.000 0.308 210 D C 0.195 176.308 176.300 -0.312 0.000 1.356 210 D CA -0.663 53.116 54.000 -0.369 0.000 0.998 210 D CB -0.045 40.369 40.800 -0.643 0.000 1.370 210 D HN 0.376 nan 8.370 nan 0.000 0.610 211 Y N 0.329 120.401 120.300 -0.380 0.000 2.333 211 Y HA -0.065 4.502 4.550 0.028 0.000 0.290 211 Y C 2.588 178.321 175.900 -0.278 0.000 1.144 211 Y CA 1.326 59.118 58.100 -0.513 0.000 1.228 211 Y CB -0.838 37.068 38.460 -0.923 0.000 0.985 211 Y HN 0.380 nan 8.280 nan 0.000 0.542 212 S N 0.120 115.843 115.700 0.038 0.000 2.442 212 S HA -0.209 4.279 4.470 0.029 0.000 0.236 212 S C 1.955 176.637 174.600 0.138 0.000 1.007 212 S CA 1.072 59.345 58.200 0.122 0.000 0.965 212 S CB -0.879 62.421 63.200 0.168 0.000 0.773 212 S HN 0.451 nan 8.310 nan 0.000 0.504 213 L N 2.588 123.856 121.223 0.075 0.000 2.043 213 L HA -0.142 4.215 4.340 0.029 0.000 0.212 213 L C 1.548 178.503 176.870 0.143 0.000 1.075 213 L CA 2.133 56.999 54.840 0.043 0.000 0.752 213 L CB -0.977 41.009 42.059 -0.122 0.000 0.891 213 L HN 0.086 nan 8.230 nan 0.000 0.432 214 D N -0.786 119.710 120.400 0.160 0.000 2.178 214 D HA -0.148 4.509 4.640 0.029 0.000 0.202 214 D C 2.194 178.598 176.300 0.174 0.000 0.974 214 D CA 1.289 55.404 54.000 0.191 0.000 0.841 214 D CB -0.103 40.886 40.800 0.315 0.000 0.953 214 D HN 0.367 nan 8.370 nan 0.000 0.478 215 M N -0.642 119.075 119.600 0.195 0.000 2.175 215 M HA -0.114 4.384 4.480 0.029 0.000 0.264 215 M C 2.160 178.515 176.300 0.092 0.000 1.063 215 M CA 0.717 56.096 55.300 0.132 0.000 1.119 215 M CB -1.167 31.519 32.600 0.144 0.000 1.377 215 M HN 0.292 nan 8.290 nan 0.000 0.415 216 W N 1.698 123.003 121.300 0.009 0.000 2.354 216 W HA -0.184 4.493 4.660 0.028 0.000 0.315 216 W C 2.098 178.649 176.519 0.053 0.000 1.206 216 W CA 1.992 59.337 57.345 0.000 0.000 1.290 216 W CB -0.478 28.976 29.460 -0.010 0.000 1.152 216 W HN 0.232 nan 8.180 nan 0.000 0.489 217 S N 1.374 117.252 115.700 0.296 0.000 2.370 217 S HA -0.256 4.231 4.470 0.029 0.000 0.226 217 S C 1.726 176.403 174.600 0.129 0.000 1.033 217 S CA 1.650 60.021 58.200 0.286 0.000 1.011 217 S CB -1.001 62.337 63.200 0.232 0.000 0.852 217 S HN 0.252 nan 8.310 nan 0.000 0.457 218 L N 2.150 123.386 121.223 0.022 0.000 2.012 218 L HA -0.049 4.308 4.340 0.029 0.000 0.210 218 L C 2.336 179.122 176.870 -0.141 0.000 1.073 218 L CA 2.100 56.916 54.840 -0.042 0.000 0.748 218 L CB -1.393 40.644 42.059 -0.036 0.000 0.891 218 L HN 0.326 nan 8.230 nan 0.000 0.431 219 G N -1.521 107.105 108.800 -0.289 0.000 2.440 219 G HA2 -0.290 3.688 3.960 0.029 0.000 0.218 219 G HA3 -0.290 3.688 3.960 0.029 0.000 0.218 219 G C 1.633 176.255 174.900 -0.463 0.000 1.154 219 G CA 1.031 45.828 45.100 -0.504 0.000 0.767 219 G HN 0.547 nan 8.290 nan 0.000 0.552 220 C N 0.023 119.127 119.300 -0.327 0.000 2.413 220 C HA -0.001 4.476 4.460 0.029 0.000 0.277 220 C C 2.779 177.780 174.990 0.018 0.000 1.265 220 C CA 1.243 60.176 59.018 -0.141 0.000 1.752 220 C CB -0.801 26.982 27.740 0.072 0.000 1.998 220 C HN 0.578 nan 8.230 nan 0.000 0.489 221 M N -0.056 119.639 119.600 0.157 0.000 2.132 221 M HA -0.116 4.382 4.480 0.029 0.000 0.263 221 M C 2.059 178.411 176.300 0.087 0.000 1.065 221 M CA 1.580 57.032 55.300 0.253 0.000 1.122 221 M CB -0.251 32.488 32.600 0.233 0.000 1.365 221 M HN 0.358 nan 8.290 nan 0.000 0.411 222 L N 0.705 121.877 121.223 -0.085 0.000 2.046 222 L HA -0.041 4.317 4.340 0.029 0.000 0.208 222 L C 2.423 179.080 176.870 -0.354 0.000 1.077 222 L CA 2.201 56.925 54.840 -0.194 0.000 0.747 222 L CB -1.010 40.844 42.059 -0.342 0.000 0.896 222 L HN 0.311 nan 8.230 nan 0.000 0.432 223 A N -1.325 121.196 122.820 -0.498 0.000 1.883 223 A HA -0.263 4.074 4.320 0.029 0.000 0.217 223 A C 2.539 179.943 177.584 -0.299 0.000 1.186 223 A CA 2.087 53.732 52.037 -0.653 0.000 0.624 223 A CB -1.311 16.896 19.000 -1.323 0.000 0.822 223 A HN 0.566 nan 8.150 nan 0.000 0.444 224 S N -0.930 114.668 115.700 -0.170 0.000 2.370 224 S HA -0.210 4.277 4.470 0.029 0.000 0.226 224 S C 2.114 176.583 174.600 -0.219 0.000 1.033 224 S CA 1.978 60.131 58.200 -0.078 0.000 1.011 224 S CB -0.428 62.775 63.200 0.004 0.000 0.852 224 S HN 0.540 nan 8.310 nan 0.000 0.457 225 M N 0.916 120.363 119.600 -0.254 0.000 2.123 225 M HA 0.035 4.532 4.480 0.029 0.000 0.263 225 M C 2.262 178.400 176.300 -0.270 0.000 1.069 225 M CA 1.646 56.765 55.300 -0.302 0.000 1.133 225 M CB -0.542 31.969 32.600 -0.149 0.000 1.356 225 M HN 0.561 nan 8.290 nan 0.000 0.415 226 I N -2.829 117.534 120.570 -0.344 0.000 2.546 226 I HA -0.128 4.059 4.170 0.029 0.000 0.255 226 I C 1.196 177.025 176.117 -0.481 0.000 1.163 226 I CA 1.375 62.394 61.300 -0.469 0.000 1.457 226 I CB -0.338 37.272 38.000 -0.649 0.000 1.092 226 I HN 0.055 nan 8.210 nan 0.000 0.434 227 F N 1.519 121.404 119.950 -0.108 0.000 2.727 227 F HA 0.389 4.933 4.527 0.028 0.000 0.302 227 F C 0.815 176.600 175.800 -0.026 0.000 1.097 227 F CA -0.531 57.470 58.000 0.001 0.000 1.330 227 F CB -0.194 38.883 39.000 0.128 0.000 1.084 227 F HN -0.039 nan 8.300 nan 0.000 0.578 228 R N 1.133 121.645 120.500 0.020 0.000 3.264 228 R HA -0.229 4.128 4.340 0.029 0.000 0.251 228 R C -0.140 176.142 176.300 -0.031 0.000 0.971 228 R CA 0.494 56.559 56.100 -0.058 0.000 0.658 228 R CB -1.526 28.750 30.300 -0.039 0.000 1.095 228 R HN 0.287 nan 8.270 nan 0.000 0.443 229 K N 1.165 121.557 120.400 -0.014 0.000 2.507 229 K HA 0.267 4.605 4.320 0.029 0.000 0.252 229 K C -1.092 175.460 176.600 -0.080 0.000 0.943 229 K CA -0.560 55.705 56.287 -0.035 0.000 0.808 229 K CB 1.574 34.071 32.500 -0.005 0.000 1.142 229 K HN 0.209 nan 8.250 nan 0.000 0.426 230 E N 6.252 126.385 120.200 -0.112 0.000 2.182 230 E HA 0.348 4.716 4.350 0.029 0.000 0.258 230 E C -2.274 174.182 176.600 -0.241 0.000 0.879 230 E CA -2.026 54.302 56.400 -0.119 0.000 0.754 230 E CB 1.220 30.885 29.700 -0.059 0.000 1.162 230 E HN 0.416 nan 8.360 nan 0.000 0.419 231 P HA 0.105 nan 4.420 nan 0.000 0.278 231 P C 0.245 177.365 177.300 -0.299 0.000 1.266 231 P CA -0.478 62.387 63.100 -0.391 0.000 0.807 231 P CB 0.756 31.961 31.700 -0.825 0.000 1.094 232 F N 0.352 120.068 119.950 -0.390 0.000 2.084 232 F HA 0.033 4.577 4.527 0.028 0.000 0.296 232 F C 0.686 176.150 175.800 -0.560 0.000 1.111 232 F CA 1.148 58.834 58.000 -0.523 0.000 1.224 232 F CB -0.249 38.330 39.000 -0.703 0.000 0.991 232 F HN 0.022 nan 8.300 nan 0.000 0.471 233 F N 0.283 120.145 119.950 -0.147 0.000 2.303 233 F HA 0.218 4.762 4.527 0.028 0.000 0.368 233 F C -0.048 175.691 175.800 -0.101 0.000 1.105 233 F CA -0.637 57.292 58.000 -0.117 0.000 1.153 233 F CB -0.215 38.831 39.000 0.077 0.000 1.362 233 F HN -0.047 nan 8.300 nan 0.000 0.511 234 H N 2.370 121.390 119.070 -0.084 0.000 2.726 234 H HA 0.428 5.002 4.556 0.029 0.000 0.244 234 H C 0.670 176.087 175.328 0.148 0.000 1.669 234 H CA -0.592 55.355 56.048 -0.169 0.000 1.293 234 H CB 0.044 29.676 29.762 -0.217 0.000 1.640 234 H HN 0.784 nan 8.280 nan 0.000 0.553 235 G N 1.268 110.360 108.800 0.487 0.000 2.467 235 G HA2 -0.018 3.960 3.960 0.029 0.000 0.257 235 G HA3 -0.018 3.960 3.960 0.029 0.000 0.257 235 G C -0.058 175.168 174.900 0.543 0.000 1.227 235 G CA -0.364 45.014 45.100 0.464 0.000 0.835 235 G HN 0.714 nan 8.290 nan 0.000 0.556 236 H N -0.416 118.790 119.070 0.228 0.000 2.582 236 H HA 0.181 4.755 4.556 0.029 0.000 0.269 236 H C 0.225 175.636 175.328 0.139 0.000 0.962 236 H CA 0.817 56.977 56.048 0.186 0.000 1.230 236 H CB 0.645 30.472 29.762 0.109 0.000 1.445 236 H HN 0.703 nan 8.280 nan 0.000 0.528 237 D N -2.572 117.976 120.400 0.246 0.000 2.664 237 D HA 0.088 4.745 4.640 0.029 0.000 0.292 237 D C 0.391 176.750 176.300 0.099 0.000 1.214 237 D CA -0.751 53.337 54.000 0.148 0.000 0.932 237 D CB 0.104 40.998 40.800 0.157 0.000 1.420 237 D HN -0.095 nan 8.370 nan 0.000 0.471 238 N N -1.372 117.318 118.700 -0.017 0.000 2.104 238 N HA -0.174 4.583 4.740 0.029 0.000 0.190 238 N C 1.077 176.497 175.510 -0.150 0.000 1.024 238 N CA 1.158 54.123 53.050 -0.142 0.000 0.853 238 N CB -0.184 38.112 38.487 -0.318 0.000 1.008 238 N HN 0.322 nan 8.380 nan 0.000 0.424 239 Y N 0.753 121.022 120.300 -0.051 0.000 2.145 239 Y HA -0.176 4.392 4.550 0.030 0.000 0.286 239 Y C 2.190 178.213 175.900 0.205 0.000 1.145 239 Y CA 1.208 59.260 58.100 -0.080 0.000 1.148 239 Y CB -0.480 37.790 38.460 -0.315 0.000 0.981 239 Y HN 0.096 nan 8.280 nan 0.000 0.507 240 D N -0.666 119.918 120.400 0.306 0.000 2.219 240 D HA -0.168 4.489 4.640 0.029 0.000 0.205 240 D C 2.075 178.514 176.300 0.232 0.000 0.970 240 D CA 0.701 54.857 54.000 0.260 0.000 0.851 240 D CB -0.004 40.925 40.800 0.215 0.000 0.943 240 D HN 0.165 nan 8.370 nan 0.000 0.488 241 Q N -0.155 119.770 119.800 0.209 0.000 2.061 241 Q HA -0.120 4.237 4.340 0.029 0.000 0.204 241 Q C 1.932 178.011 176.000 0.132 0.000 0.984 241 Q CA 1.161 57.072 55.803 0.180 0.000 0.846 241 Q CB -0.535 28.284 28.738 0.135 0.000 0.902 241 Q HN 0.398 nan 8.270 nan 0.000 0.421 242 L N -0.797 120.530 121.223 0.175 0.000 2.093 242 L HA -0.067 4.290 4.340 0.029 0.000 0.208 242 L C 2.053 179.006 176.870 0.139 0.000 1.085 242 L CA 1.207 56.143 54.840 0.159 0.000 0.755 242 L CB -0.500 41.724 42.059 0.275 0.000 0.904 242 L HN 0.134 nan 8.230 nan 0.000 0.435 243 V N -0.227 119.810 119.914 0.204 0.000 2.287 243 V HA -0.279 3.858 4.120 0.029 0.000 0.248 243 V C 2.795 178.931 176.094 0.068 0.000 1.053 243 V CA 1.624 64.008 62.300 0.142 0.000 1.027 243 V CB -0.773 31.161 31.823 0.185 0.000 0.646 243 V HN 0.411 nan 8.190 nan 0.000 0.447 244 R N -0.055 120.502 120.500 0.095 0.000 2.091 244 R HA -0.073 4.284 4.340 0.029 0.000 0.238 244 R C 2.093 178.465 176.300 0.119 0.000 1.136 244 R CA 1.597 57.762 56.100 0.108 0.000 0.959 244 R CB -1.061 29.355 30.300 0.193 0.000 0.856 244 R HN 0.499 nan 8.270 nan 0.000 0.437 245 I N 0.455 120.998 120.570 -0.045 0.000 2.226 245 I HA -0.228 3.959 4.170 0.029 0.000 0.245 245 I C 2.349 178.496 176.117 0.051 0.000 1.100 245 I CA 1.412 62.560 61.300 -0.253 0.000 1.374 245 I CB -0.430 37.352 38.000 -0.363 0.000 1.057 245 I HN 0.086 nan 8.210 nan 0.000 0.413 246 A N 0.625 123.507 122.820 0.104 0.000 2.015 246 A HA -0.185 4.152 4.320 0.029 0.000 0.219 246 A C 2.196 179.840 177.584 0.100 0.000 1.163 246 A CA 1.408 53.538 52.037 0.154 0.000 0.646 246 A CB -0.398 18.663 19.000 0.101 0.000 0.806 246 A HN 0.340 nan 8.150 nan 0.000 0.448 247 K N -0.734 119.652 120.400 -0.023 0.000 2.486 247 K HA 0.105 4.442 4.320 0.029 0.000 0.194 247 K C 1.265 177.886 176.600 0.035 0.000 1.033 247 K CA 0.765 56.972 56.287 -0.133 0.000 1.004 247 K CB 0.149 32.497 32.500 -0.255 0.000 0.798 247 K HN 0.359 nan 8.250 nan 0.000 0.495 248 V N -0.155 119.835 119.914 0.126 0.000 2.743 248 V HA -0.055 4.082 4.120 0.029 0.000 0.237 248 V C 1.343 177.448 176.094 0.018 0.000 1.113 248 V CA 0.639 63.050 62.300 0.185 0.000 1.141 248 V CB 0.064 32.069 31.823 0.303 0.000 0.873 248 V HN 0.089 nan 8.190 nan 0.000 0.486 249 L N 0.757 122.002 121.223 0.037 0.000 2.418 249 L HA 0.483 4.840 4.340 0.029 0.000 0.218 249 L C 1.126 178.045 176.870 0.083 0.000 1.125 249 L CA 1.210 56.035 54.840 -0.025 0.000 0.835 249 L CB -1.193 40.837 42.059 -0.049 0.000 0.953 249 L HN 0.509 nan 8.230 nan 0.000 0.454 250 G N -1.077 107.795 108.800 0.119 0.000 2.705 250 G HA2 -0.227 3.750 3.960 0.029 0.000 0.686 250 G HA3 -0.227 3.750 3.960 0.029 0.000 0.686 250 G C 0.692 175.651 174.900 0.098 0.000 1.285 250 G CA -0.003 45.165 45.100 0.113 0.000 0.800 250 G HN 0.192 nan 8.290 nan 0.000 0.611 251 T N -1.860 112.693 114.554 -0.002 0.000 3.043 251 T HA 0.111 4.479 4.350 0.029 0.000 0.263 251 T C 1.790 176.329 174.700 -0.269 0.000 1.094 251 T CA 1.602 63.544 62.100 -0.264 0.000 1.127 251 T CB 0.122 68.832 68.868 -0.264 0.000 0.905 251 T HN 0.883 nan 8.240 nan 0.000 0.490 252 E N 1.693 121.870 120.200 -0.038 0.000 2.049 252 E HA -0.247 4.120 4.350 0.029 0.000 0.198 252 E C 1.461 178.064 176.600 0.005 0.000 1.007 252 E CA 1.842 58.262 56.400 0.034 0.000 0.809 252 E CB -0.208 29.523 29.700 0.053 0.000 0.749 252 E HN 0.419 nan 8.360 nan 0.000 0.450 253 D N 0.233 120.643 120.400 0.017 0.000 2.224 253 D HA -0.111 4.546 4.640 0.029 0.000 0.205 253 D C 1.986 178.168 176.300 -0.196 0.000 0.965 253 D CA 0.427 54.462 54.000 0.058 0.000 0.852 253 D CB -0.187 40.769 40.800 0.260 0.000 0.947 253 D HN 0.217 nan 8.370 nan 0.000 0.494 254 L N 0.019 120.839 121.223 -0.672 0.000 1.994 254 L HA -0.177 4.180 4.340 0.029 0.000 0.208 254 L C 1.973 178.565 176.870 -0.463 0.000 1.071 254 L CA 1.681 55.842 54.840 -1.133 0.000 0.745 254 L CB -0.889 40.427 42.059 -1.238 0.000 0.892 254 L HN 0.054 nan 8.230 nan 0.000 0.431 255 Y N -0.791 119.391 120.300 -0.197 0.000 2.509 255 Y HA -0.152 4.415 4.550 0.029 0.000 0.293 255 Y C 2.218 178.079 175.900 -0.065 0.000 1.133 255 Y CA 0.399 58.429 58.100 -0.116 0.000 1.283 255 Y CB -0.235 38.166 38.460 -0.098 0.000 1.001 255 Y HN 0.292 nan 8.280 nan 0.000 0.555 256 D N -0.622 119.825 120.400 0.080 0.000 2.123 256 D HA -0.184 4.473 4.640 0.029 0.000 0.200 256 D C 1.790 178.149 176.300 0.099 0.000 0.976 256 D CA 1.045 55.091 54.000 0.076 0.000 0.831 256 D CB -0.516 40.329 40.800 0.076 0.000 0.974 256 D HN 0.310 nan 8.370 nan 0.000 0.469 257 Y N 1.840 122.125 120.300 -0.025 0.000 2.128 257 Y HA -0.189 4.378 4.550 0.028 0.000 0.284 257 Y C 2.198 178.136 175.900 0.063 0.000 1.154 257 Y CA 1.206 59.326 58.100 0.034 0.000 1.149 257 Y CB -0.615 37.840 38.460 -0.008 0.000 0.976 257 Y HN -0.095 nan 8.280 nan 0.000 0.505 258 I N 0.100 120.626 120.570 -0.073 0.000 2.163 258 I HA -0.341 3.847 4.170 0.029 0.000 0.243 258 I C 1.934 178.003 176.117 -0.079 0.000 1.085 258 I CA 1.819 63.041 61.300 -0.130 0.000 1.347 258 I CB -0.455 37.551 38.000 0.011 0.000 1.044 258 I HN 0.198 nan 8.210 nan 0.000 0.408 259 D N 0.531 120.913 120.400 -0.029 0.000 2.178 259 D HA -0.170 4.488 4.640 0.029 0.000 0.202 259 D C 2.038 178.287 176.300 -0.085 0.000 0.974 259 D CA 0.954 54.932 54.000 -0.037 0.000 0.841 259 D CB -0.111 40.681 40.800 -0.014 0.000 0.953 259 D HN 0.298 nan 8.370 nan 0.000 0.478 260 K N -0.123 120.201 120.400 -0.127 0.000 2.002 260 K HA -0.147 4.190 4.320 0.029 0.000 0.209 260 K C 1.241 177.577 176.600 -0.439 0.000 1.048 260 K CA 1.111 57.226 56.287 -0.287 0.000 0.930 260 K CB -0.109 32.182 32.500 -0.348 0.000 0.714 260 K HN 0.140 nan 8.250 nan 0.000 0.438 261 Y N 0.884 121.052 120.300 -0.219 0.000 2.470 261 Y HA 0.178 4.746 4.550 0.030 0.000 0.284 261 Y C -0.260 175.582 175.900 -0.097 0.000 1.188 261 Y CA -0.318 57.658 58.100 -0.207 0.000 1.269 261 Y CB -0.038 38.115 38.460 -0.512 0.000 1.094 261 Y HN 0.168 nan 8.280 nan 0.000 0.518 262 N N 0.815 119.513 118.700 -0.003 0.000 2.705 262 N HA -0.223 4.535 4.740 0.029 0.000 0.255 262 N C -0.871 174.671 175.510 0.053 0.000 1.008 262 N CA 0.603 53.665 53.050 0.020 0.000 0.742 262 N CB -1.461 37.044 38.487 0.030 0.000 0.906 262 N HN 0.369 nan 8.380 nan 0.000 0.541 263 I N 0.597 121.184 120.570 0.028 0.000 2.519 263 I HA 0.020 4.207 4.170 0.029 0.000 0.287 263 I C 1.010 177.167 176.117 0.066 0.000 1.047 263 I CA -0.432 60.903 61.300 0.058 0.000 1.381 263 I CB 0.627 38.621 38.000 -0.010 0.000 1.417 263 I HN 0.209 nan 8.210 nan 0.000 0.540 264 E N 6.182 126.436 120.200 0.090 0.000 1.858 264 E HA 0.282 4.650 4.350 0.029 0.000 0.267 264 E C -0.926 175.741 176.600 0.111 0.000 1.215 264 E CA -0.441 56.011 56.400 0.086 0.000 0.952 264 E CB 0.444 30.193 29.700 0.083 0.000 1.058 264 E HN 0.274 nan 8.360 nan 0.000 0.407 265 L N 3.073 124.361 121.223 0.108 0.000 2.282 265 L HA 0.266 4.623 4.340 0.029 0.000 0.288 265 L C -0.427 176.533 176.870 0.150 0.000 1.033 265 L CA -0.631 54.304 54.840 0.158 0.000 0.807 265 L CB 1.427 43.568 42.059 0.137 0.000 1.209 265 L HN 0.434 nan 8.230 nan 0.000 0.423 266 D N 6.807 127.335 120.400 0.212 0.000 2.401 266 D HA 0.085 4.743 4.640 0.029 0.000 0.254 266 D C -1.637 174.750 176.300 0.145 0.000 1.192 266 D CA -1.579 52.520 54.000 0.166 0.000 0.885 266 D CB 1.568 42.477 40.800 0.181 0.000 1.147 266 D HN 0.385 nan 8.370 nan 0.000 0.478 267 P HA -0.152 nan 4.420 nan 0.000 0.219 267 P C 1.001 178.336 177.300 0.058 0.000 1.146 267 P CA 0.972 64.097 63.100 0.041 0.000 0.808 267 P CB 0.299 32.007 31.700 0.013 0.000 0.779 268 R N -2.112 118.433 120.500 0.075 0.000 2.189 268 R HA -0.032 4.325 4.340 0.029 0.000 0.218 268 R C 2.197 178.581 176.300 0.139 0.000 1.074 268 R CA 0.661 56.801 56.100 0.065 0.000 0.991 268 R CB -0.634 29.680 30.300 0.023 0.000 0.883 268 R HN 0.174 nan 8.270 nan 0.000 0.457 269 F N 2.149 122.092 119.950 -0.010 0.000 2.270 269 F HA -0.011 4.534 4.527 0.030 0.000 0.295 269 F C 2.020 177.863 175.800 0.072 0.000 1.087 269 F CA 0.674 58.687 58.000 0.021 0.000 1.365 269 F CB -0.550 38.511 39.000 0.101 0.000 1.056 269 F HN -0.073 nan 8.300 nan 0.000 0.506 270 N N 0.805 119.550 118.700 0.076 0.000 2.149 270 N HA -0.187 4.570 4.740 0.029 0.000 0.188 270 N C 1.280 176.788 175.510 -0.003 0.000 1.019 270 N CA 1.624 54.668 53.050 -0.010 0.000 0.857 270 N CB -0.276 38.183 38.487 -0.047 0.000 0.997 270 N HN 0.253 nan 8.380 nan 0.000 0.426 271 D N 0.653 121.064 120.400 0.019 0.000 2.117 271 D HA -0.075 4.583 4.640 0.029 0.000 0.197 271 D C 2.070 178.387 176.300 0.028 0.000 0.987 271 D CA 0.642 54.648 54.000 0.010 0.000 0.829 271 D CB -0.135 40.674 40.800 0.014 0.000 0.961 271 D HN 0.411 nan 8.370 nan 0.000 0.460 272 I N 0.283 120.897 120.570 0.073 0.000 2.286 272 I HA -0.169 4.018 4.170 0.029 0.000 0.245 272 I C 2.394 178.567 176.117 0.094 0.000 1.104 272 I CA 0.390 61.754 61.300 0.105 0.000 1.397 272 I CB -0.084 38.028 38.000 0.186 0.000 1.072 272 I HN -0.043 nan 8.210 nan 0.000 0.417 273 L N 0.578 121.810 121.223 0.014 0.000 2.012 273 L HA -0.145 4.212 4.340 0.029 0.000 0.210 273 L C 1.798 178.646 176.870 -0.037 0.000 1.073 273 L CA 1.354 56.181 54.840 -0.022 0.000 0.748 273 L CB -1.251 40.704 42.059 -0.173 0.000 0.891 273 L HN 0.526 nan 8.230 nan 0.000 0.431 274 G N -0.311 108.473 108.800 -0.028 0.000 2.596 274 G HA2 -0.398 3.580 3.960 0.029 0.000 0.295 274 G HA3 -0.398 3.580 3.960 0.029 0.000 0.295 274 G C 0.089 174.912 174.900 -0.129 0.000 1.240 274 G CA 0.582 45.621 45.100 -0.103 0.000 0.985 274 G HN 0.406 nan 8.290 nan 0.000 0.555 275 R N 0.048 120.366 120.500 -0.302 0.000 2.561 275 R HA 0.617 4.975 4.340 0.029 0.000 0.297 275 R C -1.039 174.994 176.300 -0.446 0.000 0.969 275 R CA -0.692 55.267 56.100 -0.234 0.000 0.879 275 R CB 0.953 31.208 30.300 -0.074 0.000 1.178 275 R HN 0.713 nan 8.270 nan 0.000 0.445 276 H N 1.083 120.165 119.070 0.020 0.000 2.679 276 H HA 0.243 4.817 4.556 0.029 0.000 0.360 276 H C -0.492 174.838 175.328 0.004 0.000 1.105 276 H CA -0.743 55.309 56.048 0.008 0.000 1.196 276 H CB 2.102 31.867 29.762 0.006 0.000 1.636 276 H HN 0.755 nan 8.280 nan 0.000 0.531 277 S N 2.404 118.176 115.700 0.119 0.000 2.580 277 S HA 0.202 4.689 4.470 0.029 0.000 0.274 277 S C 0.570 175.193 174.600 0.039 0.000 1.329 277 S CA -0.901 57.331 58.200 0.054 0.000 1.036 277 S CB 1.530 64.744 63.200 0.023 0.000 0.919 277 S HN 0.636 nan 8.310 nan 0.000 0.515 278 R N 0.959 121.465 120.500 0.010 0.000 2.623 278 R HA 0.089 4.447 4.340 0.029 0.000 0.271 278 R C -0.175 176.076 176.300 -0.080 0.000 1.043 278 R CA 0.181 56.259 56.100 -0.035 0.000 1.083 278 R CB 0.279 30.549 30.300 -0.050 0.000 0.974 278 R HN 0.782 nan 8.270 nan 0.000 0.436 279 K N 4.486 124.814 120.400 -0.121 0.000 2.432 279 K HA 0.139 4.476 4.320 0.029 0.000 0.226 279 K C -0.562 175.881 176.600 -0.262 0.000 1.057 279 K CA -0.509 55.674 56.287 -0.173 0.000 1.034 279 K CB 0.403 32.844 32.500 -0.099 0.000 1.561 279 K HN 0.557 nan 8.250 nan 0.000 0.492 280 R N 1.499 121.861 120.500 -0.230 0.000 2.478 280 R HA -0.221 4.136 4.340 0.029 0.000 0.277 280 R C 0.280 176.511 176.300 -0.116 0.000 0.913 280 R CA 0.756 56.742 56.100 -0.190 0.000 1.125 280 R CB 0.188 30.434 30.300 -0.090 0.000 0.863 280 R HN 0.664 nan 8.270 nan 0.000 0.426 281 W N 2.068 123.461 121.300 0.154 0.000 2.313 281 W HA -0.256 4.421 4.660 0.028 0.000 0.293 281 W C 1.744 178.413 176.519 0.249 0.000 1.216 281 W CA 0.974 58.491 57.345 0.288 0.000 1.223 281 W CB -0.017 29.582 29.460 0.233 0.000 1.138 281 W HN 0.686 nan 8.180 nan 0.000 0.535 282 E N -0.182 120.195 120.200 0.295 0.000 2.333 282 E HA -0.176 4.191 4.350 0.029 0.000 0.198 282 E C 1.833 178.415 176.600 -0.030 0.000 1.007 282 E CA 0.819 57.320 56.400 0.169 0.000 0.845 282 E CB -0.266 29.488 29.700 0.091 0.000 0.766 282 E HN 0.201 nan 8.360 nan 0.000 0.507 283 R N -0.586 119.752 120.500 -0.269 0.000 2.189 283 R HA -0.057 4.300 4.340 0.029 0.000 0.223 283 R C 0.649 176.555 176.300 -0.657 0.000 1.092 283 R CA 0.864 56.634 56.100 -0.551 0.000 0.989 283 R CB -0.003 29.831 30.300 -0.776 0.000 0.876 283 R HN 0.190 nan 8.270 nan 0.000 0.457 284 F N -0.669 119.178 119.950 -0.171 0.000 2.727 284 F HA 0.180 4.725 4.527 0.030 0.000 0.302 284 F C 0.278 176.100 175.800 0.037 0.000 1.097 284 F CA -0.514 57.327 58.000 -0.266 0.000 1.330 284 F CB 0.444 38.932 39.000 -0.854 0.000 1.084 284 F HN -0.270 nan 8.300 nan 0.000 0.578 285 V N 0.949 121.000 119.914 0.228 0.000 2.555 285 V HA 0.136 4.273 4.120 0.029 0.000 0.286 285 V C -0.325 175.788 176.094 0.031 0.000 1.044 285 V CA -0.179 62.306 62.300 0.309 0.000 1.026 285 V CB 0.373 32.329 31.823 0.223 0.000 0.981 285 V HN 0.203 nan 8.190 nan 0.000 0.480 286 H N 0.996 120.153 119.070 0.145 0.000 2.949 286 H HA 0.319 4.893 4.556 0.029 0.000 0.356 286 H C 1.125 176.508 175.328 0.092 0.000 1.212 286 H CA -0.004 56.097 56.048 0.089 0.000 1.136 286 H CB 1.516 31.322 29.762 0.072 0.000 1.869 286 H HN 0.572 nan 8.280 nan 0.000 0.556 287 S N 0.165 115.979 115.700 0.190 0.000 2.402 287 S HA -0.261 4.226 4.470 0.029 0.000 0.233 287 S C 1.551 176.241 174.600 0.150 0.000 1.030 287 S CA 1.780 60.059 58.200 0.132 0.000 1.003 287 S CB -0.367 62.888 63.200 0.091 0.000 0.813 287 S HN 0.806 nan 8.310 nan 0.000 0.477 288 E N 2.693 122.989 120.200 0.160 0.000 2.118 288 E HA -0.250 4.117 4.350 0.029 0.000 0.195 288 E C 1.309 178.037 176.600 0.213 0.000 0.992 288 E CA 1.701 58.190 56.400 0.150 0.000 0.804 288 E CB -0.696 29.066 29.700 0.105 0.000 0.741 288 E HN 0.884 nan 8.360 nan 0.000 0.458 289 N N -0.200 118.616 118.700 0.192 0.000 2.170 289 N HA 0.019 4.777 4.740 0.029 0.000 0.222 289 N C 1.095 176.622 175.510 0.027 0.000 1.218 289 N CA -0.140 52.963 53.050 0.089 0.000 0.889 289 N CB 0.288 38.840 38.487 0.107 0.000 1.083 289 N HN 0.146 nan 8.380 nan 0.000 0.520 290 Q N 0.256 120.144 119.800 0.145 0.000 2.124 290 Q HA -0.171 4.187 4.340 0.029 0.000 0.202 290 Q C 1.251 177.291 176.000 0.067 0.000 0.977 290 Q CA 1.655 57.522 55.803 0.107 0.000 0.850 290 Q CB -0.467 28.345 28.738 0.124 0.000 0.901 290 Q HN 0.717 nan 8.270 nan 0.000 0.429 291 H N -0.250 118.836 119.070 0.027 0.000 2.561 291 H HA -0.006 4.568 4.556 0.029 0.000 0.278 291 H C 1.304 176.639 175.328 0.013 0.000 1.014 291 H CA 0.726 56.786 56.048 0.020 0.000 1.211 291 H CB -0.058 29.716 29.762 0.020 0.000 1.365 291 H HN 0.277 nan 8.280 nan 0.000 0.594 292 L N 0.493 121.461 121.223 -0.426 0.000 2.638 292 L HA 0.198 4.556 4.340 0.029 0.000 0.232 292 L C 0.206 176.950 176.870 -0.210 0.000 1.099 292 L CA -0.098 54.543 54.840 -0.332 0.000 0.883 292 L CB 0.899 42.696 42.059 -0.437 0.000 1.136 292 L HN -0.039 nan 8.230 nan 0.000 0.492 293 V N 0.983 120.797 119.914 -0.167 0.000 2.294 293 V HA 0.286 4.423 4.120 0.029 0.000 0.272 293 V C 0.254 176.314 176.094 -0.056 0.000 1.027 293 V CA -0.449 61.754 62.300 -0.162 0.000 0.823 293 V CB 0.865 32.610 31.823 -0.130 0.000 1.030 293 V HN 0.283 nan 8.190 nan 0.000 0.457 294 S N 4.916 120.589 115.700 -0.045 0.000 2.681 294 S HA 0.629 5.116 4.470 0.029 0.000 0.299 294 S C -2.032 172.570 174.600 0.002 0.000 1.113 294 S CA -1.680 56.522 58.200 0.004 0.000 1.013 294 S CB 2.072 65.296 63.200 0.039 0.000 1.076 294 S HN 0.358 nan 8.310 nan 0.000 0.534 295 P HA -0.126 nan 4.420 nan 0.000 0.218 295 P C 1.569 178.893 177.300 0.039 0.000 1.149 295 P CA 1.116 64.234 63.100 0.031 0.000 0.817 295 P CB -0.021 31.697 31.700 0.030 0.000 0.785 296 E N 0.329 120.564 120.200 0.058 0.000 2.106 296 E HA -0.151 4.217 4.350 0.029 0.000 0.192 296 E C 1.900 178.544 176.600 0.073 0.000 0.984 296 E CA 1.560 58.039 56.400 0.132 0.000 0.806 296 E CB -1.215 28.563 29.700 0.130 0.000 0.750 296 E HN 0.129 nan 8.360 nan 0.000 0.458 297 A N 2.184 124.964 122.820 -0.066 0.000 1.877 297 A HA -0.086 4.252 4.320 0.029 0.000 0.216 297 A C 2.524 179.860 177.584 -0.413 0.000 1.186 297 A CA 1.429 53.201 52.037 -0.440 0.000 0.620 297 A CB -0.757 18.032 19.000 -0.352 0.000 0.822 297 A HN 0.250 nan 8.150 nan 0.000 0.443 298 L N -0.993 120.081 121.223 -0.248 0.000 2.056 298 L HA -0.180 4.178 4.340 0.029 0.000 0.207 298 L C 2.381 179.097 176.870 -0.256 0.000 1.078 298 L CA 1.806 56.487 54.840 -0.266 0.000 0.749 298 L CB -0.684 41.362 42.059 -0.022 0.000 0.901 298 L HN 0.460 nan 8.230 nan 0.000 0.433 299 D N -0.159 120.198 120.400 -0.072 0.000 2.123 299 D HA -0.273 4.384 4.640 0.029 0.000 0.196 299 D C 1.976 178.214 176.300 -0.103 0.000 0.992 299 D CA 1.204 55.220 54.000 0.026 0.000 0.833 299 D CB 0.013 40.934 40.800 0.202 0.000 0.954 299 D HN 0.181 nan 8.370 nan 0.000 0.455 300 F N 0.629 120.266 119.950 -0.522 0.000 2.075 300 F HA -0.077 4.467 4.527 0.029 0.000 0.297 300 F C 1.893 177.313 175.800 -0.632 0.000 1.113 300 F CA 0.831 58.289 58.000 -0.904 0.000 1.218 300 F CB -0.965 37.374 39.000 -1.102 0.000 0.984 300 F HN 0.065 nan 8.300 nan 0.000 0.472 301 L N 1.038 121.752 121.223 -0.849 0.000 2.042 301 L HA -0.222 4.135 4.340 0.029 0.000 0.210 301 L C 2.049 178.387 176.870 -0.886 0.000 1.076 301 L CA 2.491 56.711 54.840 -1.035 0.000 0.749 301 L CB -1.397 39.958 42.059 -1.174 0.000 0.893 301 L HN 0.299 nan 8.230 nan 0.000 0.432 302 D N -0.840 119.136 120.400 -0.707 0.000 2.178 302 D HA -0.215 4.442 4.640 0.029 0.000 0.201 302 D C 1.979 178.227 176.300 -0.088 0.000 0.980 302 D CA 1.426 55.299 54.000 -0.212 0.000 0.842 302 D CB 0.041 40.898 40.800 0.094 0.000 0.948 302 D HN 0.367 nan 8.370 nan 0.000 0.472 303 K N -0.764 119.535 120.400 -0.168 0.000 2.418 303 K HA 0.122 4.459 4.320 0.029 0.000 0.195 303 K C 1.829 178.361 176.600 -0.114 0.000 1.035 303 K CA 0.156 56.402 56.287 -0.068 0.000 1.003 303 K CB 0.407 32.911 32.500 0.008 0.000 0.793 303 K HN 0.242 nan 8.250 nan 0.000 0.494 304 L N 0.285 121.329 121.223 -0.299 0.000 2.145 304 L HA 0.054 4.411 4.340 0.029 0.000 0.201 304 L C 0.925 177.654 176.870 -0.234 0.000 1.075 304 L CA 0.416 55.079 54.840 -0.295 0.000 0.773 304 L CB 0.061 41.792 42.059 -0.547 0.000 0.936 304 L HN 0.078 nan 8.230 nan 0.000 0.451 305 L N 2.400 123.410 121.223 -0.355 0.000 2.423 305 L HA 0.179 4.536 4.340 0.029 0.000 0.249 305 L C -0.364 176.546 176.870 0.067 0.000 1.276 305 L CA -0.114 54.488 54.840 -0.397 0.000 1.199 305 L CB -0.403 41.355 42.059 -0.503 0.000 1.407 305 L HN 0.152 nan 8.230 nan 0.000 0.410 306 R N 0.569 121.199 120.500 0.217 0.000 2.562 306 R HA 0.216 4.574 4.340 0.029 0.000 0.298 306 R C 0.316 176.675 176.300 0.099 0.000 0.961 306 R CA -0.763 55.427 56.100 0.150 0.000 0.881 306 R CB 1.244 31.606 30.300 0.103 0.000 1.159 306 R HN 0.171 nan 8.270 nan 0.000 0.450 307 Y N 0.268 120.535 120.300 -0.055 0.000 2.114 307 Y HA -0.241 4.326 4.550 0.028 0.000 0.282 307 Y C 1.186 176.461 175.900 -1.042 0.000 1.165 307 Y CA 1.588 59.345 58.100 -0.572 0.000 1.148 307 Y CB -0.103 38.043 38.460 -0.523 0.000 0.972 307 Y HN 0.470 nan 8.280 nan 0.000 0.504 308 D N 0.368 120.495 120.400 -0.456 0.000 2.342 308 D HA -0.067 4.591 4.640 0.029 0.000 0.260 308 D C 1.335 177.536 176.300 -0.164 0.000 1.278 308 D CA 0.083 53.905 54.000 -0.297 0.000 0.910 308 D CB 0.050 40.910 40.800 0.101 0.000 1.079 308 D HN 0.475 nan 8.370 nan 0.000 0.496 309 H N 2.745 121.787 119.070 -0.046 0.000 2.422 309 H HA -0.142 4.432 4.556 0.030 0.000 0.298 309 H C 0.774 176.164 175.328 0.103 0.000 1.098 309 H CA 0.883 56.950 56.048 0.030 0.000 1.315 309 H CB 0.004 29.789 29.762 0.040 0.000 1.382 309 H HN 0.540 nan 8.280 nan 0.000 0.523 310 Q N 0.644 120.400 119.800 -0.073 0.000 2.436 310 Q HA 0.028 4.385 4.340 0.029 0.000 0.209 310 Q C 1.835 177.887 176.000 0.087 0.000 0.965 310 Q CA 0.824 56.675 55.803 0.080 0.000 0.910 310 Q CB 0.341 29.140 28.738 0.101 0.000 0.980 310 Q HN 0.393 nan 8.270 nan 0.000 0.491 311 S N 0.028 115.772 115.700 0.072 0.000 2.501 311 S HA 0.075 4.563 4.470 0.029 0.000 0.220 311 S C 0.461 175.114 174.600 0.088 0.000 0.997 311 S CA -0.053 58.195 58.200 0.081 0.000 0.919 311 S CB 0.217 63.465 63.200 0.080 0.000 0.778 311 S HN 0.258 nan 8.310 nan 0.000 0.523 312 R N 1.348 121.906 120.500 0.098 0.000 2.623 312 R HA 0.166 4.523 4.340 0.029 0.000 0.271 312 R C -0.242 176.119 176.300 0.100 0.000 1.043 312 R CA -0.034 56.126 56.100 0.099 0.000 1.083 312 R CB 0.128 30.506 30.300 0.130 0.000 0.974 312 R HN 0.271 nan 8.270 nan 0.000 0.436 313 L N 2.304 123.584 121.223 0.095 0.000 2.559 313 L HA -0.060 4.297 4.340 0.029 0.000 0.282 313 L C 1.336 178.284 176.870 0.129 0.000 1.232 313 L CA 0.279 55.194 54.840 0.125 0.000 0.885 313 L CB -0.051 42.112 42.059 0.174 0.000 1.131 313 L HN 0.776 nan 8.230 nan 0.000 0.498 314 T N -0.039 114.585 114.554 0.116 0.000 2.766 314 T HA 0.288 4.656 4.350 0.029 0.000 0.295 314 T C 1.213 175.995 174.700 0.136 0.000 1.024 314 T CA -0.231 61.936 62.100 0.111 0.000 1.018 314 T CB 1.267 70.160 68.868 0.041 0.000 1.002 314 T HN 0.648 nan 8.240 nan 0.000 0.532 315 A N 0.978 123.889 122.820 0.151 0.000 1.902 315 A HA -0.054 4.284 4.320 0.029 0.000 0.217 315 A C 2.431 180.050 177.584 0.058 0.000 1.181 315 A CA 1.797 53.897 52.037 0.104 0.000 0.623 315 A CB -0.899 18.138 19.000 0.063 0.000 0.818 315 A HN 0.825 nan 8.150 nan 0.000 0.443 316 R N 0.409 120.943 120.500 0.056 0.000 2.073 316 R HA -0.101 4.256 4.340 0.029 0.000 0.234 316 R C 1.859 178.200 176.300 0.069 0.000 1.134 316 R CA 2.156 58.278 56.100 0.038 0.000 0.952 316 R CB -0.781 29.531 30.300 0.020 0.000 0.850 316 R HN 0.680 nan 8.270 nan 0.000 0.433 317 E N -0.363 119.891 120.200 0.089 0.000 2.085 317 E HA -0.184 4.183 4.350 0.029 0.000 0.194 317 E C 1.897 178.620 176.600 0.206 0.000 0.994 317 E CA 1.401 57.880 56.400 0.132 0.000 0.801 317 E CB -0.226 29.552 29.700 0.129 0.000 0.743 317 E HN 0.482 nan 8.360 nan 0.000 0.453 318 A N 1.017 123.979 122.820 0.237 0.000 1.877 318 A HA -0.203 4.135 4.320 0.029 0.000 0.216 318 A C 2.150 179.905 177.584 0.286 0.000 1.186 318 A CA 1.496 53.751 52.037 0.363 0.000 0.620 318 A CB -0.485 18.789 19.000 0.458 0.000 0.822 318 A HN 0.153 nan 8.150 nan 0.000 0.443 319 M N -0.525 119.139 119.600 0.106 0.000 2.279 319 M HA -0.112 4.385 4.480 0.029 0.000 0.264 319 M C 1.253 177.683 176.300 0.216 0.000 1.062 319 M CA 1.060 56.379 55.300 0.032 0.000 1.099 319 M CB -0.205 32.337 32.600 -0.097 0.000 1.394 319 M HN 0.290 nan 8.290 nan 0.000 0.426 320 E N -0.899 119.416 120.200 0.192 0.000 2.489 320 E HA 0.011 4.378 4.350 0.029 0.000 0.193 320 E C 0.094 176.804 176.600 0.183 0.000 1.057 320 E CA 0.250 56.749 56.400 0.165 0.000 0.866 320 E CB -0.526 29.241 29.700 0.112 0.000 0.916 320 E HN 0.505 nan 8.360 nan 0.000 0.500 321 H N 1.441 120.603 119.070 0.152 0.000 2.790 321 H HA 0.018 4.592 4.556 0.029 0.000 0.358 321 H C -1.531 173.821 175.328 0.040 0.000 1.103 321 H CA -1.085 54.998 56.048 0.059 0.000 1.426 321 H CB 1.196 30.905 29.762 -0.088 0.000 1.424 321 H HN -0.222 nan 8.280 nan 0.000 0.599 322 P HA -0.202 nan 4.420 nan 0.000 0.220 322 P C 0.835 178.110 177.300 -0.041 0.000 1.144 322 P CA 1.089 64.076 63.100 -0.188 0.000 0.800 322 P CB -0.138 31.372 31.700 -0.315 0.000 0.772 323 Y N -0.480 119.735 120.300 -0.142 0.000 2.315 323 Y HA -0.172 4.395 4.550 0.028 0.000 0.288 323 Y C 1.349 176.922 175.900 -0.546 0.000 1.154 323 Y CA 1.458 59.316 58.100 -0.402 0.000 1.229 323 Y CB -0.752 37.261 38.460 -0.746 0.000 0.980 323 Y HN -0.103 nan 8.280 nan 0.000 0.540 324 F N -2.537 117.326 119.950 -0.145 0.000 2.695 324 F HA 0.106 4.651 4.527 0.029 0.000 0.303 324 F C 1.801 177.463 175.800 -0.229 0.000 1.091 324 F CA -0.570 57.254 58.000 -0.294 0.000 1.300 324 F CB -1.141 37.706 39.000 -0.256 0.000 1.071 324 F HN 0.012 nan 8.300 nan 0.000 0.578 325 Y N 1.223 121.468 120.300 -0.093 0.000 2.102 325 Y HA -0.354 4.213 4.550 0.029 0.000 0.280 325 Y C 2.321 178.163 175.900 -0.097 0.000 1.178 325 Y CA 2.538 60.586 58.100 -0.085 0.000 1.146 325 Y CB -0.435 37.976 38.460 -0.080 0.000 0.968 325 Y HN -0.007 nan 8.280 nan 0.000 0.504 326 T N -1.144 113.467 114.554 0.094 0.000 2.894 326 T HA -0.115 4.252 4.350 0.029 0.000 0.258 326 T C 1.938 176.600 174.700 -0.064 0.000 1.043 326 T CA 1.093 63.212 62.100 0.033 0.000 1.141 326 T CB -0.632 68.305 68.868 0.116 0.000 0.873 326 T HN 0.231 nan 8.240 nan 0.000 0.449 327 V N 3.126 122.950 119.914 -0.150 0.000 2.568 327 V HA -0.148 3.989 4.120 0.029 0.000 0.253 327 V C 2.676 178.632 176.094 -0.231 0.000 1.072 327 V CA 1.775 63.933 62.300 -0.237 0.000 1.084 327 V CB -0.580 30.990 31.823 -0.422 0.000 0.676 327 V HN 0.532 nan 8.190 nan 0.000 0.469 328 V N -1.374 118.320 119.914 -0.367 0.000 2.688 328 V HA -0.220 3.918 4.120 0.029 0.000 0.256 328 V C 2.026 178.002 176.094 -0.195 0.000 1.084 328 V CA 2.130 64.175 62.300 -0.425 0.000 1.103 328 V CB -1.091 30.446 31.823 -0.478 0.000 0.688 328 V HN 0.612 nan 8.190 nan 0.000 0.480 329 K N 0.984 121.306 120.400 -0.129 0.000 2.505 329 K HA 0.122 4.460 4.320 0.029 0.000 0.192 329 K C 0.503 177.113 176.600 0.018 0.000 1.025 329 K CA 0.272 56.524 56.287 -0.058 0.000 1.086 329 K CB -0.384 32.083 32.500 -0.054 0.000 0.840 329 K HN 0.662 nan 8.250 nan 0.000 0.514 330 D N 1.385 121.829 120.400 0.073 0.000 2.571 330 D HA -0.112 4.546 4.640 0.029 0.000 0.231 330 D C 0.612 176.957 176.300 0.074 0.000 1.133 330 D CA 0.602 54.693 54.000 0.151 0.000 0.862 330 D CB 0.710 41.672 40.800 0.270 0.000 1.179 330 D HN -0.023 nan 8.370 nan 0.000 0.474 331 Q N 2.868 122.687 119.800 0.032 0.000 2.204 331 Q HA 0.238 4.595 4.340 0.029 0.000 0.209 331 Q C 0.375 176.371 176.000 -0.006 0.000 0.861 331 Q CA 0.349 56.154 55.803 0.003 0.000 0.971 331 Q CB 0.439 29.165 28.738 -0.020 0.000 1.095 331 Q HN 0.661 nan 8.270 nan 0.000 0.486 332 A N 1.477 124.297 122.820 0.001 0.000 2.822 332 A HA -0.253 4.084 4.320 0.029 0.000 0.287 332 A C 0.422 177.989 177.584 -0.029 0.000 1.479 332 A CA 1.037 53.075 52.037 0.002 0.000 0.779 332 A CB -1.873 17.153 19.000 0.043 0.000 1.022 332 A HN 0.434 nan 8.150 nan 0.000 0.532 333 R N -0.182 120.276 120.500 -0.070 0.000 2.489 333 R HA 0.390 4.747 4.340 0.029 0.000 0.287 333 R C 0.563 176.809 176.300 -0.090 0.000 1.053 333 R CA -0.164 55.889 56.100 -0.079 0.000 1.036 333 R CB 0.119 30.356 30.300 -0.106 0.000 0.966 333 R HN 0.492 nan 8.270 nan 0.000 0.432 334 M N 0.000 119.563 119.600 -0.061 0.000 2.572 334 M HA 0.000 4.497 4.480 0.029 0.000 0.227 334 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 334 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411