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 2b4t_1_Q DATA FIRST_RESID 4 DATA SEQUENCE TKLGINGFGR IGRLVFRAAF GRKDIEVVAI NDPFMDLNHL CYLLKYDSVH DATA SEQUENCE GQFPCEVTHA DGFLLIGEKK VSVFAEKDPS QIPWGKCQVD VVCESTGVFL DATA SEQUENCE TKELASSHLK GGAKKVIMSA PPKDDTPIYV MGINHHQYDT KQLIVSNASC DATA SEQUENCE TTNCLAPLAK VINDRFGIVE GLMTTVHAST ANQLVVDGPS KGGKDWRAGR DATA SEQUENCE CALSNIIPAS TGAAKAVGKV LPELNGKLTG VAFRVPIGTV SVVDLVCRLQ DATA SEQUENCE KPAKYEEVAL EIKKAAEGPL KGILGYTEDE VVSQDFVHDN RSSIFDMKAG DATA SEQUENCE LALNDNFFKL VSWYDNEWGY SNRVLDLAVH ITT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.682 174.700 -0.029 0.000 1.109 4 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 4 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 5 K N 2.549 122.940 120.400 -0.016 0.000 2.253 5 K HA 0.582 4.900 4.320 -0.003 0.000 0.277 5 K C -0.602 175.990 176.600 -0.012 0.000 1.053 5 K CA -0.858 55.432 56.287 0.005 0.000 0.892 5 K CB 1.725 34.246 32.500 0.036 0.000 1.102 5 K HN 0.300 nan 8.250 nan 0.000 0.469 6 L N 1.768 122.986 121.223 -0.009 0.000 2.322 6 L HA 0.535 4.873 4.340 -0.003 0.000 0.279 6 L C -0.104 176.770 176.870 0.007 0.000 1.036 6 L CA 0.088 54.906 54.840 -0.038 0.000 0.807 6 L CB 1.684 43.720 42.059 -0.039 0.000 1.226 6 L HN 0.704 nan 8.230 nan 0.000 0.433 7 G N 4.882 113.611 108.800 -0.119 0.000 2.448 7 G HA2 0.670 4.628 3.960 -0.003 0.000 0.324 7 G HA3 0.670 4.628 3.960 -0.003 0.000 0.324 7 G C -1.259 173.574 174.900 -0.112 0.000 1.203 7 G CA -0.515 44.523 45.100 -0.104 0.000 0.954 7 G HN 0.579 nan 8.290 nan 0.000 0.480 8 I N 1.316 122.001 120.570 0.192 0.000 2.447 8 I HA 0.224 4.392 4.170 -0.003 0.000 0.287 8 I C -0.878 175.469 176.117 0.384 0.000 1.023 8 I CA -0.877 60.567 61.300 0.239 0.000 1.083 8 I CB 2.284 40.503 38.000 0.364 0.000 1.245 8 I HN 0.307 nan 8.210 nan 0.000 0.434 9 N N 4.490 123.374 118.700 0.306 0.000 2.444 9 N HA 0.614 5.353 4.740 -0.003 0.000 0.262 9 N C -0.264 175.466 175.510 0.366 0.000 0.974 9 N CA 0.257 53.559 53.050 0.419 0.000 0.933 9 N CB 1.437 40.203 38.487 0.464 0.000 1.137 9 N HN 0.854 nan 8.380 nan 0.000 0.498 10 G N 2.823 111.849 108.800 0.377 0.000 3.405 10 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.676 10 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.676 10 G C -0.794 174.317 174.900 0.352 0.000 1.039 10 G CA -0.731 44.566 45.100 0.329 0.000 0.855 10 G HN 0.501 nan 8.290 nan 0.000 0.443 11 F N 4.085 124.115 119.950 0.134 0.000 2.753 11 F HA 0.555 5.081 4.527 -0.003 0.000 0.314 11 F C 1.111 176.950 175.800 0.065 0.000 1.215 11 F CA -0.128 57.925 58.000 0.089 0.000 1.243 11 F CB 0.038 39.063 39.000 0.042 0.000 1.400 11 F HN 0.659 nan 8.300 nan 0.000 0.548 12 G N 1.076 109.880 108.800 0.006 0.000 2.782 12 G HA2 0.181 4.140 3.960 -0.003 0.000 0.201 12 G HA3 0.181 4.140 3.960 -0.003 0.000 0.201 12 G C 1.007 175.863 174.900 -0.074 0.000 1.374 12 G CA -0.380 44.702 45.100 -0.030 0.000 1.039 12 G HN 0.104 nan 8.290 nan 0.000 0.576 13 R N -0.675 119.821 120.500 -0.006 0.000 2.080 13 R HA -0.061 4.277 4.340 -0.003 0.000 0.236 13 R C 2.421 178.751 176.300 0.050 0.000 1.137 13 R CA 0.976 57.095 56.100 0.031 0.000 0.943 13 R CB -0.932 29.412 30.300 0.073 0.000 0.846 13 R HN 0.417 nan 8.270 nan 0.000 0.431 14 I N -0.185 120.426 120.570 0.069 0.000 2.286 14 I HA -0.079 4.090 4.170 -0.003 0.000 0.245 14 I C 2.425 178.593 176.117 0.086 0.000 1.104 14 I CA 1.317 62.682 61.300 0.108 0.000 1.397 14 I CB -1.867 36.223 38.000 0.150 0.000 1.072 14 I HN 0.200 nan 8.210 nan 0.000 0.417 15 G N 1.383 110.224 108.800 0.069 0.000 2.553 15 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 15 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 15 G C 1.876 176.761 174.900 -0.025 0.000 1.195 15 G CA 0.622 45.779 45.100 0.095 0.000 0.779 15 G HN 0.319 nan 8.290 nan 0.000 0.577 16 R N -0.338 119.933 120.500 -0.382 0.000 2.148 16 R HA 0.130 4.469 4.340 -0.003 0.000 0.227 16 R C 2.627 178.952 176.300 0.040 0.000 1.103 16 R CA 0.653 56.441 56.100 -0.520 0.000 0.983 16 R CB -0.304 29.600 30.300 -0.660 0.000 0.874 16 R HN 0.360 nan 8.270 nan 0.000 0.451 17 L N -0.212 121.061 121.223 0.083 0.000 2.209 17 L HA -0.070 4.268 4.340 -0.003 0.000 0.207 17 L C 2.291 179.197 176.870 0.059 0.000 1.094 17 L CA 0.410 55.355 54.840 0.175 0.000 0.790 17 L CB -0.219 41.946 42.059 0.177 0.000 0.932 17 L HN -0.035 nan 8.230 nan 0.000 0.447 18 V N 0.054 119.997 119.914 0.049 0.000 2.255 18 V HA -0.354 3.764 4.120 -0.003 0.000 0.247 18 V C 2.295 178.460 176.094 0.118 0.000 1.051 18 V CA 2.222 64.529 62.300 0.010 0.000 1.018 18 V CB -0.599 31.256 31.823 0.053 0.000 0.641 18 V HN 0.337 nan 8.190 nan 0.000 0.445 19 F N 0.967 121.004 119.950 0.144 0.000 2.087 19 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 19 F C 2.690 178.681 175.800 0.319 0.000 1.100 19 F CA 2.518 60.679 58.000 0.268 0.000 1.226 19 F CB -0.304 38.948 39.000 0.419 0.000 0.983 19 F HN -0.063 nan 8.300 nan 0.000 0.479 20 R N 0.175 121.015 120.500 0.566 0.000 2.075 20 R HA -0.121 4.218 4.340 -0.003 0.000 0.232 20 R C 2.372 178.864 176.300 0.320 0.000 1.126 20 R CA 1.176 57.576 56.100 0.500 0.000 0.963 20 R CB -0.658 29.942 30.300 0.500 0.000 0.858 20 R HN 0.387 nan 8.270 nan 0.000 0.435 21 A N 0.777 123.658 122.820 0.101 0.000 1.940 21 A HA -0.143 4.176 4.320 -0.003 0.000 0.219 21 A C 2.307 179.865 177.584 -0.043 0.000 1.176 21 A CA 1.813 53.768 52.037 -0.137 0.000 0.631 21 A CB -0.673 17.992 19.000 -0.558 0.000 0.814 21 A HN 0.534 nan 8.150 nan 0.000 0.446 22 A N -1.382 121.414 122.820 -0.041 0.000 1.968 22 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 22 A C 1.966 179.527 177.584 -0.038 0.000 1.169 22 A CA 1.360 53.352 52.037 -0.073 0.000 0.638 22 A CB -0.683 18.248 19.000 -0.115 0.000 0.812 22 A HN 0.723 nan 8.150 nan 0.000 0.446 23 F N 1.456 121.335 119.950 -0.117 0.000 2.120 23 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 23 F C 2.177 177.964 175.800 -0.021 0.000 1.095 23 F CA 1.579 59.547 58.000 -0.052 0.000 1.249 23 F CB -0.712 38.333 39.000 0.074 0.000 0.995 23 F HN 0.186 nan 8.300 nan 0.000 0.480 24 G N 0.577 109.322 108.800 -0.091 0.000 2.433 24 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.216 24 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.216 24 G C 0.831 175.621 174.900 -0.182 0.000 1.186 24 G CA 0.109 45.104 45.100 -0.175 0.000 0.779 24 G HN 0.263 nan 8.290 nan 0.000 0.543 25 R N 0.390 120.820 120.500 -0.116 0.000 2.590 25 R HA 0.229 4.567 4.340 -0.003 0.000 0.274 25 R C 0.739 176.970 176.300 -0.115 0.000 1.061 25 R CA -0.003 56.036 56.100 -0.102 0.000 1.081 25 R CB 0.746 30.992 30.300 -0.090 0.000 0.984 25 R HN 0.124 nan 8.270 nan 0.000 0.448 26 K N 1.673 122.016 120.400 -0.095 0.000 2.374 26 K HA -0.034 4.284 4.320 -0.003 0.000 0.196 26 K C 0.084 176.644 176.600 -0.067 0.000 1.023 26 K CA 0.420 56.655 56.287 -0.086 0.000 1.103 26 K CB 0.482 32.937 32.500 -0.075 0.000 0.848 26 K HN 0.604 nan 8.250 nan 0.000 0.528 27 D N 0.081 120.441 120.400 -0.066 0.000 2.431 27 D HA 0.080 4.718 4.640 -0.003 0.000 0.213 27 D C 0.301 176.564 176.300 -0.061 0.000 1.130 27 D CA -0.207 53.758 54.000 -0.057 0.000 0.834 27 D CB 0.221 40.989 40.800 -0.054 0.000 0.985 27 D HN 0.089 nan 8.370 nan 0.000 0.504 28 I N -0.828 119.701 120.570 -0.068 0.000 2.842 28 I HA 0.390 4.559 4.170 -0.003 0.000 0.297 28 I C -2.230 173.846 176.117 -0.068 0.000 1.380 28 I CA -0.438 60.822 61.300 -0.067 0.000 1.018 28 I CB 2.729 40.680 38.000 -0.081 0.000 1.311 28 I HN -0.162 nan 8.210 nan 0.000 0.439 29 E N 5.046 125.214 120.200 -0.052 0.000 2.352 29 E HA 0.462 4.810 4.350 -0.003 0.000 0.280 29 E C -1.813 174.773 176.600 -0.022 0.000 0.930 29 E CA -0.730 55.642 56.400 -0.047 0.000 0.765 29 E CB 2.587 32.272 29.700 -0.026 0.000 1.219 29 E HN 0.410 nan 8.360 nan 0.000 0.434 30 V N 4.548 124.437 119.914 -0.041 0.000 2.432 30 V HA 0.076 4.194 4.120 -0.003 0.000 0.271 30 V C 1.172 177.341 176.094 0.124 0.000 1.046 30 V CA -0.034 62.293 62.300 0.046 0.000 0.945 30 V CB 0.854 32.700 31.823 0.039 0.000 0.992 30 V HN 0.657 nan 8.190 nan 0.000 0.471 31 V N 1.820 121.833 119.914 0.165 0.000 3.565 31 V HA 0.727 4.845 4.120 -0.003 0.000 0.260 31 V C 0.644 176.889 176.094 0.253 0.000 1.231 31 V CA 0.703 63.119 62.300 0.193 0.000 1.100 31 V CB 0.151 32.078 31.823 0.173 0.000 0.807 31 V HN 0.884 nan 8.190 nan 0.000 0.454 32 A N 0.049 123.064 122.820 0.326 0.000 2.547 32 A HA 0.861 5.180 4.320 -0.003 0.000 0.297 32 A C -1.232 176.601 177.584 0.414 0.000 1.056 32 A CA -0.527 51.734 52.037 0.374 0.000 0.688 32 A CB 1.724 21.087 19.000 0.605 0.000 1.282 32 A HN 0.286 nan 8.150 nan 0.000 0.400 33 I N 1.014 121.701 120.570 0.195 0.000 2.730 33 I HA 0.480 4.649 4.170 -0.003 0.000 0.298 33 I C -0.531 175.668 176.117 0.137 0.000 1.089 33 I CA -0.709 60.675 61.300 0.139 0.000 1.041 33 I CB 2.700 40.548 38.000 -0.253 0.000 1.235 33 I HN 0.752 nan 8.210 nan 0.000 0.423 34 N N 2.928 121.775 118.700 0.245 0.000 2.371 34 N HA 0.431 5.169 4.740 -0.003 0.000 0.291 34 N C -1.992 173.651 175.510 0.222 0.000 1.053 34 N CA -0.380 52.800 53.050 0.217 0.000 0.870 34 N CB 1.613 40.255 38.487 0.258 0.000 1.503 34 N HN 0.534 nan 8.380 nan 0.000 0.485 35 D N 3.705 124.199 120.400 0.156 0.000 2.419 35 D HA 0.198 4.836 4.640 -0.003 0.000 0.219 35 D C -2.439 173.949 176.300 0.146 0.000 1.349 35 D CA -1.078 53.051 54.000 0.215 0.000 0.964 35 D CB 2.132 43.077 40.800 0.242 0.000 1.463 35 D HN 0.366 nan 8.370 nan 0.000 0.573 36 P HA 0.170 nan 4.420 nan 0.000 0.249 36 P C 0.475 177.609 177.300 -0.277 0.000 1.229 36 P CA 0.005 63.037 63.100 -0.113 0.000 0.788 36 P CB -0.175 31.391 31.700 -0.223 0.000 1.072 37 F N -0.122 119.869 119.950 0.068 0.000 2.837 37 F HA 0.466 4.991 4.527 -0.003 0.000 0.298 37 F C 0.875 176.715 175.800 0.068 0.000 1.161 37 F CA -0.116 57.923 58.000 0.067 0.000 1.353 37 F CB 0.259 39.299 39.000 0.067 0.000 0.951 37 F HN -0.170 nan 8.300 nan 0.000 0.508 38 M N 0.657 120.353 119.600 0.160 0.000 2.265 38 M HA 0.235 4.713 4.480 -0.003 0.000 0.262 38 M C -1.719 174.619 176.300 0.064 0.000 1.026 38 M CA -0.512 54.858 55.300 0.116 0.000 0.987 38 M CB 1.232 33.886 32.600 0.089 0.000 1.937 38 M HN -0.157 nan 8.290 nan 0.000 0.481 39 D N 2.338 122.796 120.400 0.096 0.000 2.339 39 D HA 0.156 4.794 4.640 -0.003 0.000 0.245 39 D C 0.892 177.178 176.300 -0.024 0.000 1.115 39 D CA -0.324 53.690 54.000 0.022 0.000 0.917 39 D CB 1.401 42.220 40.800 0.030 0.000 1.192 39 D HN 0.518 nan 8.370 nan 0.000 0.428 40 L N 2.375 123.515 121.223 -0.138 0.000 2.012 40 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 40 L C 1.529 178.206 176.870 -0.321 0.000 1.073 40 L CA 1.796 56.477 54.840 -0.266 0.000 0.748 40 L CB -0.630 41.202 42.059 -0.379 0.000 0.891 40 L HN 0.334 nan 8.230 nan 0.000 0.431 41 N N -1.004 117.495 118.700 -0.334 0.000 2.104 41 N HA -0.259 4.480 4.740 -0.003 0.000 0.190 41 N C 1.935 177.501 175.510 0.094 0.000 1.024 41 N CA 1.751 54.713 53.050 -0.146 0.000 0.853 41 N CB -0.451 38.030 38.487 -0.009 0.000 1.008 41 N HN 0.648 nan 8.380 nan 0.000 0.424 42 H N 0.001 119.069 119.070 -0.003 0.000 2.428 42 H HA 0.033 4.587 4.556 -0.003 0.000 0.296 42 H C 2.259 177.683 175.328 0.160 0.000 1.062 42 H CA 0.521 56.626 56.048 0.094 0.000 1.350 42 H CB 0.116 29.918 29.762 0.066 0.000 1.403 42 H HN 0.098 nan 8.280 nan 0.000 0.533 43 L N 0.103 121.390 121.223 0.107 0.000 2.056 43 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 43 L C 2.342 179.262 176.870 0.085 0.000 1.078 43 L CA 1.317 56.195 54.840 0.063 0.000 0.749 43 L CB -0.391 41.633 42.059 -0.058 0.000 0.901 43 L HN 0.398 nan 8.230 nan 0.000 0.433 44 C N -0.908 118.424 119.300 0.053 0.000 2.429 44 C HA -0.202 4.256 4.460 -0.003 0.000 0.277 44 C C 2.556 177.610 174.990 0.107 0.000 1.262 44 C CA 0.888 59.934 59.018 0.046 0.000 1.733 44 C CB -1.187 26.613 27.740 0.101 0.000 2.010 44 C HN 0.728 nan 8.230 nan 0.000 0.483 45 Y N 1.602 121.971 120.300 0.115 0.000 2.114 45 Y HA -0.149 4.400 4.550 -0.003 0.000 0.284 45 Y C 2.217 178.236 175.900 0.198 0.000 1.143 45 Y CA 1.542 59.764 58.100 0.204 0.000 1.135 45 Y CB -0.645 37.978 38.460 0.270 0.000 0.980 45 Y HN 0.212 nan 8.280 nan 0.000 0.499 46 L N -0.440 120.821 121.223 0.064 0.000 2.127 46 L HA -0.209 4.129 4.340 -0.003 0.000 0.211 46 L C 2.358 179.179 176.870 -0.083 0.000 1.089 46 L CA 1.099 55.896 54.840 -0.071 0.000 0.757 46 L CB -0.608 41.447 42.059 -0.006 0.000 0.899 46 L HN 0.361 nan 8.230 nan 0.000 0.434 47 L N 0.107 121.305 121.223 -0.042 0.000 2.095 47 L HA -0.152 4.186 4.340 -0.003 0.000 0.204 47 L C 2.490 179.301 176.870 -0.099 0.000 1.080 47 L CA 1.688 56.481 54.840 -0.079 0.000 0.759 47 L CB -0.530 41.444 42.059 -0.141 0.000 0.914 47 L HN 0.105 nan 8.230 nan 0.000 0.439 48 K N -1.573 118.714 120.400 -0.189 0.000 2.097 48 K HA -0.138 4.181 4.320 -0.003 0.000 0.205 48 K C -0.396 175.942 176.600 -0.438 0.000 1.050 48 K CA 0.909 56.997 56.287 -0.332 0.000 0.938 48 K CB -0.060 32.145 32.500 -0.492 0.000 0.718 48 K HN 0.234 nan 8.250 nan 0.000 0.442 49 Y N 0.613 120.831 120.300 -0.136 0.000 2.352 49 Y HA 0.322 4.871 4.550 -0.001 0.000 0.339 49 Y C -0.623 175.208 175.900 -0.114 0.000 0.992 49 Y CA -1.322 56.692 58.100 -0.143 0.000 1.100 49 Y CB 1.647 39.950 38.460 -0.262 0.000 1.192 49 Y HN -0.033 nan 8.280 nan 0.000 0.458 50 D N 0.743 121.206 120.400 0.105 0.000 2.787 50 D HA 0.217 4.856 4.640 -0.003 0.000 0.246 50 D C -0.048 176.278 176.300 0.042 0.000 1.150 50 D CA -0.189 53.855 54.000 0.073 0.000 0.864 50 D CB 2.222 43.092 40.800 0.117 0.000 1.481 50 D HN 0.544 nan 8.370 nan 0.000 0.509 51 S N 1.444 117.155 115.700 0.018 0.000 2.481 51 S HA -0.039 4.429 4.470 -0.003 0.000 0.231 51 S C 1.638 176.199 174.600 -0.065 0.000 0.996 51 S CA 0.383 58.575 58.200 -0.014 0.000 0.942 51 S CB 0.505 63.701 63.200 -0.007 0.000 0.768 51 S HN 0.423 nan 8.310 nan 0.000 0.520 52 V N 0.010 119.856 119.914 -0.113 0.000 2.743 52 V HA 0.101 4.219 4.120 -0.003 0.000 0.237 52 V C 1.155 177.010 176.094 -0.399 0.000 1.113 52 V CA 0.567 62.689 62.300 -0.298 0.000 1.141 52 V CB -0.241 31.310 31.823 -0.453 0.000 0.873 52 V HN 0.453 nan 8.190 nan 0.000 0.486 53 H N 0.522 119.546 119.070 -0.077 0.000 2.520 53 H HA 0.464 5.018 4.556 -0.002 0.000 0.284 53 H C 1.167 176.357 175.328 -0.230 0.000 1.037 53 H CA 0.847 56.775 56.048 -0.200 0.000 1.168 53 H CB 0.201 29.873 29.762 -0.150 0.000 1.497 53 H HN 0.486 nan 8.280 nan 0.000 0.547 54 G N 1.342 110.108 108.800 -0.057 0.000 2.855 54 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.352 54 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.352 54 G C -0.319 174.573 174.900 -0.013 0.000 1.415 54 G CA -0.756 44.313 45.100 -0.051 0.000 0.871 54 G HN 0.371 nan 8.290 nan 0.000 0.543 55 Q N -1.083 118.713 119.800 -0.006 0.000 2.386 55 Q HA 0.292 4.631 4.340 -0.003 0.000 0.282 55 Q C 0.425 176.411 176.000 -0.022 0.000 1.050 55 Q CA -0.080 55.713 55.803 -0.017 0.000 0.918 55 Q CB 0.641 29.363 28.738 -0.027 0.000 1.266 55 Q HN 0.492 nan 8.270 nan 0.000 0.423 56 F N 4.624 124.484 119.950 -0.149 0.000 2.578 56 F HA 0.042 4.568 4.527 -0.003 0.000 0.376 56 F C -1.394 174.323 175.800 -0.139 0.000 1.085 56 F CA -1.613 56.308 58.000 -0.132 0.000 1.260 56 F CB 0.734 39.643 39.000 -0.152 0.000 1.095 56 F HN 0.383 nan 8.300 nan 0.000 0.573 57 P HA 0.091 nan 4.420 nan 0.000 0.261 57 P C -0.700 176.561 177.300 -0.065 0.000 1.650 57 P CA 0.253 63.239 63.100 -0.189 0.000 0.846 57 P CB -0.292 31.307 31.700 -0.169 0.000 1.758 58 C N -0.472 118.885 119.300 0.095 0.000 3.136 58 C HA 0.200 4.658 4.460 -0.003 0.000 0.376 58 C C -0.895 174.173 174.990 0.130 0.000 1.114 58 C CA -0.637 58.464 59.018 0.139 0.000 1.110 58 C CB 0.906 28.688 27.740 0.070 0.000 1.452 58 C HN 0.099 nan 8.230 nan 0.000 0.542 59 E N 1.592 121.835 120.200 0.070 0.000 2.480 59 E HA 0.370 4.719 4.350 -0.003 0.000 0.258 59 E C -0.449 176.133 176.600 -0.029 0.000 0.984 59 E CA 0.512 56.924 56.400 0.019 0.000 0.930 59 E CB 0.599 30.316 29.700 0.027 0.000 0.936 59 E HN 0.491 nan 8.360 nan 0.000 0.466 60 V N 4.668 124.533 119.914 -0.083 0.000 2.409 60 V HA 0.526 4.644 4.120 -0.003 0.000 0.291 60 V C 0.312 176.379 176.094 -0.045 0.000 1.020 60 V CA -0.440 61.782 62.300 -0.131 0.000 0.848 60 V CB 1.292 32.963 31.823 -0.253 0.000 0.990 60 V HN 0.886 nan 8.190 nan 0.000 0.430 61 T N 1.255 115.802 114.554 -0.011 0.000 2.669 61 T HA 0.847 5.195 4.350 -0.003 0.000 0.283 61 T C -0.806 173.949 174.700 0.092 0.000 1.019 61 T CA -0.786 61.325 62.100 0.018 0.000 1.039 61 T CB 2.209 71.056 68.868 -0.035 0.000 1.374 61 T HN 0.968 nan 8.240 nan 0.000 0.523 62 H N -1.639 117.434 119.070 0.004 0.000 3.016 62 H HA 0.839 5.393 4.556 -0.003 0.000 0.362 62 H C -1.292 174.057 175.328 0.035 0.000 1.233 62 H CA -1.098 54.960 56.048 0.017 0.000 1.124 62 H CB 1.446 31.206 29.762 -0.003 0.000 1.850 62 H HN 1.083 nan 8.280 nan 0.000 0.549 63 A N 1.669 124.564 122.820 0.125 0.000 2.532 63 A HA 0.513 4.832 4.320 -0.003 0.000 0.296 63 A C -1.190 176.512 177.584 0.197 0.000 1.058 63 A CA -0.423 51.662 52.037 0.081 0.000 0.729 63 A CB 0.551 19.558 19.000 0.011 0.000 1.285 63 A HN 0.930 nan 8.150 nan 0.000 0.396 64 D N 1.082 121.579 120.400 0.162 0.000 2.870 64 D HA -0.119 4.520 4.640 -0.003 0.000 0.228 64 D C 1.142 177.533 176.300 0.153 0.000 1.147 64 D CA 3.042 57.151 54.000 0.181 0.000 0.757 64 D CB -1.460 39.450 40.800 0.185 0.000 1.091 64 D HN 2.355 nan 8.370 nan 0.000 0.429 65 G N -1.746 107.091 108.800 0.061 0.000 2.159 65 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.256 65 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.256 65 G C 0.105 174.811 174.900 -0.324 0.000 0.977 65 G CA 0.187 45.194 45.100 -0.154 0.000 0.652 65 G HN 0.446 nan 8.290 nan 0.000 0.531 66 F N -0.632 119.297 119.950 -0.035 0.000 2.480 66 F HA 0.692 5.218 4.527 -0.003 0.000 0.329 66 F C 0.443 176.229 175.800 -0.023 0.000 1.091 66 F CA -1.285 56.679 58.000 -0.060 0.000 0.972 66 F CB 1.631 40.610 39.000 -0.035 0.000 1.150 66 F HN 0.062 nan 8.300 nan 0.000 0.467 67 L N 4.372 125.664 121.223 0.115 0.000 2.367 67 L HA 0.385 4.723 4.340 -0.003 0.000 0.275 67 L C -1.059 175.876 176.870 0.108 0.000 1.129 67 L CA 0.144 55.019 54.840 0.058 0.000 0.839 67 L CB 0.154 42.169 42.059 -0.072 0.000 1.133 67 L HN 0.460 nan 8.230 nan 0.000 0.453 68 L N 6.775 128.046 121.223 0.080 0.000 2.298 68 L HA 0.437 4.776 4.340 -0.003 0.000 0.284 68 L C -0.736 176.159 176.870 0.043 0.000 1.013 68 L CA -0.515 54.363 54.840 0.064 0.000 0.824 68 L CB 1.419 43.504 42.059 0.043 0.000 1.221 68 L HN 0.477 nan 8.230 nan 0.000 0.418 69 I N 3.587 124.209 120.570 0.086 0.000 2.337 69 I HA 0.373 4.541 4.170 -0.003 0.000 0.285 69 I C 1.088 177.289 176.117 0.140 0.000 1.041 69 I CA 0.148 61.508 61.300 0.100 0.000 1.199 69 I CB 0.244 38.366 38.000 0.204 0.000 1.370 69 I HN 0.883 nan 8.210 nan 0.000 0.470 70 G N 7.130 115.993 108.800 0.105 0.000 2.677 70 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.321 70 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.321 70 G C 0.621 175.562 174.900 0.069 0.000 1.181 70 G CA 0.450 45.611 45.100 0.102 0.000 0.965 70 G HN 0.586 nan 8.290 nan 0.000 0.548 71 E N 0.769 121.010 120.200 0.069 0.000 2.526 71 E HA 0.167 4.516 4.350 -0.003 0.000 0.208 71 E C 0.117 176.736 176.600 0.032 0.000 0.997 71 E CA -0.313 56.109 56.400 0.037 0.000 0.961 71 E CB 0.513 30.229 29.700 0.025 0.000 1.030 71 E HN 0.189 nan 8.360 nan 0.000 0.483 72 K N 2.205 122.645 120.400 0.068 0.000 2.276 72 K HA 0.229 4.548 4.320 -0.003 0.000 0.285 72 K C -0.201 176.439 176.600 0.067 0.000 1.062 72 K CA -0.062 56.266 56.287 0.069 0.000 0.918 72 K CB 1.104 33.672 32.500 0.114 0.000 1.055 72 K HN -0.012 nan 8.250 nan 0.000 0.477 73 K N 2.064 122.474 120.400 0.017 0.000 2.258 73 K HA 0.270 4.589 4.320 -0.003 0.000 0.284 73 K C -0.255 176.427 176.600 0.137 0.000 1.051 73 K CA -0.525 55.770 56.287 0.014 0.000 0.923 73 K CB 1.108 33.455 32.500 -0.255 0.000 1.046 73 K HN 0.158 nan 8.250 nan 0.000 0.474 74 V N 2.434 122.478 119.914 0.216 0.000 2.495 74 V HA 0.150 4.269 4.120 -0.003 0.000 0.298 74 V C -0.054 176.148 176.094 0.181 0.000 1.031 74 V CA -0.816 61.612 62.300 0.213 0.000 0.871 74 V CB 1.854 33.815 31.823 0.230 0.000 0.988 74 V HN 0.757 nan 8.190 nan 0.000 0.432 75 S N 3.292 119.046 115.700 0.090 0.000 2.565 75 S HA 0.510 4.979 4.470 -0.003 0.000 0.276 75 S C -0.246 173.990 174.600 -0.607 0.000 1.326 75 S CA -0.373 57.648 58.200 -0.298 0.000 1.045 75 S CB 1.246 64.285 63.200 -0.269 0.000 0.918 75 S HN 0.495 nan 8.310 nan 0.000 0.505 76 V N 4.495 123.863 119.914 -0.911 0.000 2.483 76 V HA 0.552 4.670 4.120 -0.003 0.000 0.297 76 V C -1.023 174.532 176.094 -0.899 0.000 1.027 76 V CA -0.575 61.282 62.300 -0.738 0.000 0.855 76 V CB 0.887 32.436 31.823 -0.457 0.000 0.995 76 V HN 0.748 nan 8.190 nan 0.000 0.424 77 F N 1.881 121.718 119.950 -0.188 0.000 2.594 77 F HA 0.859 5.384 4.527 -0.003 0.000 0.335 77 F C 0.486 176.206 175.800 -0.133 0.000 1.058 77 F CA -1.037 56.851 58.000 -0.185 0.000 0.981 77 F CB 1.985 40.841 39.000 -0.240 0.000 1.289 77 F HN 0.447 nan 8.300 nan 0.000 0.490 78 A N 0.849 123.720 122.820 0.085 0.000 3.365 78 A HA 0.456 4.774 4.320 -0.003 0.000 0.258 78 A C -0.831 176.748 177.584 -0.008 0.000 0.964 78 A CA -0.448 51.597 52.037 0.014 0.000 0.988 78 A CB -0.224 18.756 19.000 -0.034 0.000 1.193 78 A HN 0.518 nan 8.150 nan 0.000 0.508 79 E N 0.131 120.335 120.200 0.007 0.000 2.214 79 E HA 0.377 4.725 4.350 -0.003 0.000 0.274 79 E C -0.101 176.511 176.600 0.021 0.000 0.977 79 E CA -0.438 55.945 56.400 -0.028 0.000 0.827 79 E CB 1.985 31.628 29.700 -0.096 0.000 1.130 79 E HN 0.259 nan 8.360 nan 0.000 0.394 80 K N 0.322 120.732 120.400 0.016 0.000 2.334 80 K HA 0.013 4.332 4.320 -0.003 0.000 0.195 80 K C -0.045 176.620 176.600 0.108 0.000 1.045 80 K CA 0.299 56.644 56.287 0.097 0.000 1.004 80 K CB 0.337 32.876 32.500 0.065 0.000 0.837 80 K HN 0.247 nan 8.250 nan 0.000 0.510 81 D N 0.159 120.561 120.400 0.002 0.000 2.454 81 D HA 0.161 4.800 4.640 -0.003 0.000 0.225 81 D C -2.131 174.073 176.300 -0.159 0.000 1.081 81 D CA -2.589 51.374 54.000 -0.063 0.000 0.864 81 D CB 1.422 42.191 40.800 -0.053 0.000 1.040 81 D HN -0.186 nan 8.370 nan 0.000 0.517 82 P HA -0.170 nan 4.420 nan 0.000 0.220 82 P C 1.399 178.561 177.300 -0.230 0.000 1.144 82 P CA 0.740 63.641 63.100 -0.332 0.000 0.800 82 P CB 0.261 31.433 31.700 -0.880 0.000 0.772 83 S N -0.773 114.804 115.700 -0.206 0.000 2.383 83 S HA -0.226 4.242 4.470 -0.003 0.000 0.229 83 S C 1.871 176.382 174.600 -0.148 0.000 1.030 83 S CA 1.274 59.396 58.200 -0.130 0.000 1.002 83 S CB -0.651 62.488 63.200 -0.102 0.000 0.829 83 S HN 0.114 nan 8.310 nan 0.000 0.467 84 Q N 0.359 120.048 119.800 -0.186 0.000 2.269 84 Q HA 0.231 4.570 4.340 -0.003 0.000 0.201 84 Q C 0.622 176.400 176.000 -0.371 0.000 0.946 84 Q CA 0.197 55.868 55.803 -0.220 0.000 0.877 84 Q CB -0.330 28.303 28.738 -0.175 0.000 0.963 84 Q HN 0.612 nan 8.270 nan 0.000 0.472 85 I N 4.959 125.236 120.570 -0.488 0.000 2.662 85 I HA -0.047 4.121 4.170 -0.003 0.000 0.285 85 I C -1.776 173.763 176.117 -0.963 0.000 1.161 85 I CA -1.060 59.691 61.300 -0.916 0.000 1.415 85 I CB 0.364 37.665 38.000 -1.165 0.000 1.385 85 I HN -0.111 nan 8.210 nan 0.000 0.552 86 P HA 0.018 nan 4.420 nan 0.000 0.225 86 P C 0.310 177.407 177.300 -0.337 0.000 1.813 86 P CA -0.086 62.681 63.100 -0.555 0.000 1.013 86 P CB -0.235 31.184 31.700 -0.469 0.000 1.961 87 W N 1.690 122.932 121.300 -0.097 0.000 2.358 87 W HA -0.092 4.567 4.660 -0.003 0.000 0.303 87 W C 2.520 179.049 176.519 0.017 0.000 1.208 87 W CA 0.936 58.281 57.345 0.001 0.000 1.274 87 W CB -1.116 28.358 29.460 0.024 0.000 1.138 87 W HN 0.205 nan 8.180 nan 0.000 0.515 88 G N 0.653 109.584 108.800 0.219 0.000 2.418 88 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 88 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 88 G C 1.591 176.553 174.900 0.104 0.000 1.158 88 G CA 0.863 46.045 45.100 0.135 0.000 0.771 88 G HN 0.035 nan 8.290 nan 0.000 0.545 89 K N 0.142 120.588 120.400 0.076 0.000 2.103 89 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 89 K C 2.200 178.873 176.600 0.120 0.000 1.048 89 K CA 1.035 57.367 56.287 0.075 0.000 0.930 89 K CB -0.703 31.826 32.500 0.048 0.000 0.716 89 K HN 0.377 nan 8.250 nan 0.000 0.444 90 C N 1.151 120.554 119.300 0.170 0.000 2.578 90 C HA 0.135 4.594 4.460 -0.003 0.000 0.285 90 C C 0.399 175.490 174.990 0.169 0.000 1.297 90 C CA -0.426 58.713 59.018 0.202 0.000 1.690 90 C CB -1.432 26.484 27.740 0.294 0.000 1.773 90 C HN 0.497 nan 8.230 nan 0.000 0.594 91 Q N -0.370 119.513 119.800 0.138 0.000 2.453 91 Q HA -0.170 4.168 4.340 -0.003 0.000 0.294 91 Q C -0.228 175.831 176.000 0.099 0.000 1.295 91 Q CA 0.101 55.966 55.803 0.102 0.000 0.853 91 Q CB -1.315 27.468 28.738 0.075 0.000 1.193 91 Q HN 0.570 nan 8.270 nan 0.000 0.461 92 V N 1.255 121.250 119.914 0.135 0.000 2.470 92 V HA -0.030 4.088 4.120 -0.003 0.000 0.276 92 V C 1.286 177.385 176.094 0.008 0.000 1.040 92 V CA 0.463 62.814 62.300 0.085 0.000 1.008 92 V CB 1.242 33.137 31.823 0.120 0.000 0.990 92 V HN 0.323 nan 8.190 nan 0.000 0.477 93 D N 3.304 123.690 120.400 -0.024 0.000 2.162 93 D HA 0.046 4.685 4.640 -0.003 0.000 0.205 93 D C 0.305 176.550 176.300 -0.091 0.000 0.964 93 D CA 1.103 55.077 54.000 -0.044 0.000 0.847 93 D CB 0.564 41.340 40.800 -0.041 0.000 0.988 93 D HN 0.383 nan 8.370 nan 0.000 0.480 94 V N 1.072 120.904 119.914 -0.137 0.000 2.760 94 V HA 0.300 4.419 4.120 -0.003 0.000 0.309 94 V C -0.292 175.612 176.094 -0.316 0.000 1.077 94 V CA -0.896 61.288 62.300 -0.194 0.000 0.910 94 V CB 3.028 34.757 31.823 -0.157 0.000 1.008 94 V HN -0.262 nan 8.190 nan 0.000 0.424 95 V N 2.884 122.536 119.914 -0.437 0.000 2.398 95 V HA 0.294 4.413 4.120 -0.003 0.000 0.286 95 V C 0.148 176.004 176.094 -0.397 0.000 1.026 95 V CA -0.507 61.407 62.300 -0.643 0.000 0.868 95 V CB 1.589 32.753 31.823 -1.099 0.000 0.982 95 V HN 1.080 nan 8.190 nan 0.000 0.443 96 C N 5.572 124.712 119.300 -0.267 0.000 2.322 96 C HA 0.460 4.918 4.460 -0.003 0.000 0.343 96 C C 0.489 175.439 174.990 -0.066 0.000 1.190 96 C CA -0.553 58.395 59.018 -0.117 0.000 1.704 96 C CB -0.496 27.228 27.740 -0.027 0.000 2.293 96 C HN 0.928 nan 8.230 nan 0.000 0.523 97 E N 3.586 123.763 120.200 -0.039 0.000 1.936 97 E HA 0.244 4.592 4.350 -0.003 0.000 0.267 97 E C 0.531 177.227 176.600 0.160 0.000 1.076 97 E CA 0.055 56.497 56.400 0.070 0.000 0.870 97 E CB 0.164 29.920 29.700 0.093 0.000 1.093 97 E HN 0.778 nan 8.360 nan 0.000 0.411 98 S N 1.347 117.160 115.700 0.190 0.000 2.661 98 S HA 0.053 4.522 4.470 -0.003 0.000 0.245 98 S C 1.042 175.749 174.600 0.178 0.000 1.117 98 S CA 0.044 58.349 58.200 0.175 0.000 1.091 98 S CB -0.052 63.248 63.200 0.166 0.000 0.887 98 S HN 0.407 nan 8.310 nan 0.000 0.491 99 T N -2.423 112.259 114.554 0.213 0.000 3.009 99 T HA 0.415 4.763 4.350 -0.003 0.000 0.258 99 T C 1.806 176.537 174.700 0.052 0.000 1.063 99 T CA 1.037 63.234 62.100 0.162 0.000 1.139 99 T CB -0.618 68.388 68.868 0.229 0.000 0.890 99 T HN 1.392 nan 8.240 nan 0.000 0.471 100 G N 0.638 109.470 108.800 0.053 0.000 2.175 100 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.244 100 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.244 100 G C 0.674 175.533 174.900 -0.067 0.000 0.982 100 G CA 0.419 45.519 45.100 -0.001 0.000 0.641 100 G HN 1.636 nan 8.290 nan 0.000 0.527 101 V N -3.742 116.068 119.914 -0.173 0.000 3.199 101 V HA 0.735 4.854 4.120 -0.003 0.000 0.331 101 V C 0.145 175.895 176.094 -0.573 0.000 1.446 101 V CA -0.340 61.743 62.300 -0.362 0.000 1.120 101 V CB -0.462 31.087 31.823 -0.458 0.000 1.051 101 V HN 0.381 nan 8.190 nan 0.000 0.495 102 F N 1.024 121.035 119.950 0.102 0.000 2.577 102 F HA 0.598 5.124 4.527 -0.002 0.000 0.342 102 F C 0.424 176.285 175.800 0.102 0.000 1.479 102 F CA -0.730 57.336 58.000 0.110 0.000 1.110 102 F CB 1.157 40.254 39.000 0.161 0.000 1.306 102 F HN 0.011 nan 8.300 nan 0.000 0.554 103 L N 0.842 122.173 121.223 0.181 0.000 2.928 103 L HA 0.243 4.582 4.340 -0.003 0.000 0.246 103 L C 0.650 177.586 176.870 0.109 0.000 1.239 103 L CA -0.066 54.854 54.840 0.133 0.000 1.035 103 L CB -0.289 41.819 42.059 0.080 0.000 1.360 103 L HN 0.337 nan 8.230 nan 0.000 0.529 104 T N -5.663 108.968 114.554 0.129 0.000 2.940 104 T HA 0.355 4.703 4.350 -0.003 0.000 0.288 104 T C 0.854 175.618 174.700 0.107 0.000 1.045 104 T CA -0.802 61.358 62.100 0.100 0.000 1.018 104 T CB 2.314 71.234 68.868 0.087 0.000 1.151 104 T HN -0.086 nan 8.240 nan 0.000 0.529 105 K N 0.141 120.591 120.400 0.083 0.000 2.026 105 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 105 K C 2.175 178.820 176.600 0.076 0.000 1.048 105 K CA 1.571 57.905 56.287 0.078 0.000 0.929 105 K CB -0.178 32.359 32.500 0.061 0.000 0.713 105 K HN 0.634 nan 8.250 nan 0.000 0.439 106 E N 0.817 121.059 120.200 0.070 0.000 2.049 106 E HA -0.187 4.162 4.350 -0.003 0.000 0.198 106 E C 1.877 178.520 176.600 0.071 0.000 1.007 106 E CA 1.256 57.694 56.400 0.062 0.000 0.809 106 E CB -0.144 29.591 29.700 0.059 0.000 0.749 106 E HN 0.182 nan 8.360 nan 0.000 0.450 107 L N -0.209 121.083 121.223 0.115 0.000 1.988 107 L HA -0.122 4.217 4.340 -0.003 0.000 0.207 107 L C 2.421 179.336 176.870 0.074 0.000 1.071 107 L CA 1.147 56.084 54.840 0.161 0.000 0.744 107 L CB -0.619 41.643 42.059 0.340 0.000 0.893 107 L HN 0.161 nan 8.230 nan 0.000 0.433 108 A N 0.179 123.089 122.820 0.151 0.000 2.024 108 A HA -0.218 4.101 4.320 -0.003 0.000 0.220 108 A C 2.400 180.058 177.584 0.124 0.000 1.164 108 A CA 1.931 54.080 52.037 0.185 0.000 0.643 108 A CB -0.713 18.415 19.000 0.214 0.000 0.806 108 A HN 0.574 nan 8.150 nan 0.000 0.451 109 S N 0.360 116.099 115.700 0.065 0.000 2.515 109 S HA -0.105 4.364 4.470 -0.003 0.000 0.231 109 S C 1.823 176.427 174.600 0.007 0.000 0.987 109 S CA 1.196 59.426 58.200 0.050 0.000 0.936 109 S CB -0.764 62.462 63.200 0.044 0.000 0.766 109 S HN 0.882 nan 8.310 nan 0.000 0.528 110 S N 1.580 117.231 115.700 -0.082 0.000 2.419 110 S HA -0.176 4.293 4.470 -0.003 0.000 0.233 110 S C 1.697 176.226 174.600 -0.120 0.000 1.016 110 S CA 0.878 58.990 58.200 -0.147 0.000 0.974 110 S CB -0.979 62.056 63.200 -0.274 0.000 0.786 110 S HN 0.685 nan 8.310 nan 0.000 0.492 111 H N 1.744 120.827 119.070 0.021 0.000 2.421 111 H HA 0.124 4.678 4.556 -0.003 0.000 0.298 111 H C 2.089 177.478 175.328 0.102 0.000 1.087 111 H CA 1.455 57.570 56.048 0.112 0.000 1.330 111 H CB -0.301 29.446 29.762 -0.025 0.000 1.388 111 H HN 0.424 nan 8.280 nan 0.000 0.526 112 L N 0.342 121.656 121.223 0.151 0.000 2.056 112 L HA -0.138 4.201 4.340 -0.003 0.000 0.207 112 L C 2.384 179.305 176.870 0.086 0.000 1.078 112 L CA 1.132 56.031 54.840 0.097 0.000 0.749 112 L CB -0.278 41.819 42.059 0.064 0.000 0.901 112 L HN 0.084 nan 8.230 nan 0.000 0.433 113 K N 0.285 120.722 120.400 0.062 0.000 2.211 113 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 113 K C 1.967 178.593 176.600 0.043 0.000 1.050 113 K CA 1.016 57.325 56.287 0.036 0.000 0.945 113 K CB -0.297 32.206 32.500 0.005 0.000 0.732 113 K HN 0.344 nan 8.250 nan 0.000 0.451 114 G N -0.649 108.206 108.800 0.091 0.000 2.744 114 G HA2 0.081 4.039 3.960 -0.003 0.000 0.211 114 G HA3 0.081 4.039 3.960 -0.003 0.000 0.211 114 G C 0.869 175.867 174.900 0.164 0.000 1.143 114 G CA 0.531 45.688 45.100 0.095 0.000 0.788 114 G HN 0.411 nan 8.290 nan 0.000 0.534 115 G N -1.527 107.386 108.800 0.189 0.000 2.192 115 G HA2 0.175 4.133 3.960 -0.003 0.000 0.193 115 G HA3 0.175 4.133 3.960 -0.003 0.000 0.193 115 G C 0.517 175.527 174.900 0.183 0.000 0.999 115 G CA 0.131 45.328 45.100 0.163 0.000 0.659 115 G HN 1.226 nan 8.290 nan 0.000 0.503 116 A N 0.459 123.404 122.820 0.208 0.000 2.462 116 A HA 0.618 4.937 4.320 -0.003 0.000 0.243 116 A C 1.483 179.073 177.584 0.010 0.000 1.076 116 A CA 0.972 53.019 52.037 0.017 0.000 0.773 116 A CB 0.472 19.332 19.000 -0.233 0.000 1.010 116 A HN 0.147 nan 8.150 nan 0.000 0.493 117 K N 0.958 121.346 120.400 -0.020 0.000 2.067 117 K HA 0.069 4.387 4.320 -0.003 0.000 0.203 117 K C 0.276 176.869 176.600 -0.011 0.000 1.048 117 K CA 1.360 57.644 56.287 -0.004 0.000 0.954 117 K CB -0.090 32.406 32.500 -0.006 0.000 0.737 117 K HN 0.737 nan 8.250 nan 0.000 0.444 118 K N 0.064 120.437 120.400 -0.046 0.000 2.509 118 K HA 0.478 4.797 4.320 -0.003 0.000 0.266 118 K C -1.212 175.331 176.600 -0.095 0.000 0.987 118 K CA -0.744 55.522 56.287 -0.035 0.000 0.868 118 K CB 2.914 35.407 32.500 -0.012 0.000 1.421 118 K HN -0.300 nan 8.250 nan 0.000 0.444 119 V N 2.105 121.981 119.914 -0.062 0.000 2.709 119 V HA 0.489 4.607 4.120 -0.003 0.000 0.308 119 V C -0.752 175.308 176.094 -0.056 0.000 1.062 119 V CA -0.825 61.411 62.300 -0.106 0.000 0.901 119 V CB 1.764 33.550 31.823 -0.062 0.000 1.003 119 V HN 0.598 nan 8.190 nan 0.000 0.425 120 I N 4.483 125.002 120.570 -0.085 0.000 2.362 120 I HA 0.434 4.602 4.170 -0.003 0.000 0.289 120 I C -0.023 176.095 176.117 0.002 0.000 0.994 120 I CA -0.350 60.928 61.300 -0.037 0.000 1.158 120 I CB 1.718 39.674 38.000 -0.074 0.000 1.315 120 I HN 0.463 nan 8.210 nan 0.000 0.451 121 M N 4.717 124.352 119.600 0.058 0.000 2.188 121 M HA 0.103 4.582 4.480 -0.003 0.000 0.354 121 M C 1.089 177.468 176.300 0.132 0.000 1.342 121 M CA -0.095 55.265 55.300 0.100 0.000 1.117 121 M CB 1.050 33.718 32.600 0.114 0.000 1.670 121 M HN 0.679 nan 8.290 nan 0.000 0.466 122 S N 1.678 117.476 115.700 0.163 0.000 2.803 122 S HA 0.468 4.936 4.470 -0.003 0.000 0.228 122 S C 0.185 174.942 174.600 0.262 0.000 0.953 122 S CA -0.055 58.314 58.200 0.282 0.000 0.983 122 S CB -0.373 62.982 63.200 0.259 0.000 0.784 122 S HN 0.753 nan 8.310 nan 0.000 0.498 123 A N 0.820 123.748 122.820 0.179 0.000 2.599 123 A HA 0.791 5.110 4.320 -0.003 0.000 0.290 123 A C -3.297 174.337 177.584 0.084 0.000 1.101 123 A CA -1.796 50.292 52.037 0.084 0.000 0.674 123 A CB 0.284 19.308 19.000 0.040 0.000 1.277 123 A HN 0.265 nan 8.150 nan 0.000 0.419 124 P HA 0.327 nan 4.420 nan 0.000 0.269 124 P C -2.560 174.763 177.300 0.038 0.000 1.209 124 P CA -0.636 62.486 63.100 0.037 0.000 0.776 124 P CB -0.049 31.657 31.700 0.010 0.000 0.876 125 P HA 0.240 nan 4.420 nan 0.000 0.284 125 P C 0.190 177.508 177.300 0.029 0.000 1.258 125 P CA -0.420 62.706 63.100 0.044 0.000 0.824 125 P CB 1.393 33.121 31.700 0.048 0.000 1.038 126 K N 0.274 120.693 120.400 0.032 0.000 2.217 126 K HA -0.036 4.283 4.320 -0.003 0.000 0.202 126 K C 0.938 177.550 176.600 0.021 0.000 1.051 126 K CA 1.222 57.522 56.287 0.022 0.000 0.952 126 K CB -0.037 32.478 32.500 0.024 0.000 0.736 126 K HN 0.655 nan 8.250 nan 0.000 0.453 127 D N 0.091 120.508 120.400 0.029 0.000 2.570 127 D HA -0.048 4.591 4.640 -0.003 0.000 0.266 127 D C 0.174 176.486 176.300 0.020 0.000 1.182 127 D CA -0.408 53.607 54.000 0.025 0.000 1.088 127 D CB -0.097 40.723 40.800 0.034 0.000 1.186 127 D HN -0.097 nan 8.370 nan 0.000 0.618 128 D N -0.895 119.516 120.400 0.019 0.000 2.538 128 D HA 0.054 4.693 4.640 -0.003 0.000 0.234 128 D C -0.282 176.027 176.300 0.016 0.000 1.191 128 D CA -0.336 53.670 54.000 0.011 0.000 0.828 128 D CB -1.035 39.770 40.800 0.008 0.000 0.981 128 D HN 0.100 nan 8.370 nan 0.000 0.490 129 T N 3.353 117.924 114.554 0.028 0.000 2.888 129 T HA 0.179 4.528 4.350 -0.003 0.000 0.301 129 T C -2.223 172.490 174.700 0.022 0.000 1.001 129 T CA -0.843 61.283 62.100 0.043 0.000 1.147 129 T CB 1.010 69.916 68.868 0.064 0.000 0.931 129 T HN 0.210 nan 8.240 nan 0.000 0.541 130 P HA 0.194 nan 4.420 nan 0.000 0.265 130 P C -0.605 176.619 177.300 -0.127 0.000 1.193 130 P CA 0.039 63.104 63.100 -0.057 0.000 0.765 130 P CB 0.433 32.170 31.700 0.062 0.000 0.823 131 I N 3.456 123.828 120.570 -0.329 0.000 2.493 131 I HA 0.379 4.548 4.170 -0.003 0.000 0.298 131 I C -0.267 175.524 176.117 -0.543 0.000 0.998 131 I CA -0.817 60.331 61.300 -0.253 0.000 1.137 131 I CB 1.184 39.103 38.000 -0.134 0.000 1.310 131 I HN 0.278 nan 8.210 nan 0.000 0.445 132 Y N 3.829 124.146 120.300 0.029 0.000 2.524 132 Y HA 0.636 5.185 4.550 -0.003 0.000 0.347 132 Y C -0.541 175.347 175.900 -0.021 0.000 1.005 132 Y CA -0.935 57.172 58.100 0.012 0.000 1.025 132 Y CB 2.258 40.720 38.460 0.003 0.000 1.275 132 Y HN 0.091 nan 8.280 nan 0.000 0.460 133 V N 4.393 124.388 119.914 0.135 0.000 2.525 133 V HA 0.304 4.423 4.120 -0.003 0.000 0.299 133 V C -0.407 175.687 176.094 0.000 0.000 1.034 133 V CA -1.079 61.243 62.300 0.036 0.000 0.863 133 V CB 1.573 33.410 31.823 0.022 0.000 0.999 133 V HN 0.691 nan 8.190 nan 0.000 0.423 134 M N 3.206 122.729 119.600 -0.128 0.000 2.248 134 M HA 0.270 4.748 4.480 -0.003 0.000 0.345 134 M C 1.489 177.680 176.300 -0.182 0.000 1.243 134 M CA 1.415 56.523 55.300 -0.320 0.000 1.090 134 M CB -0.328 32.030 32.600 -0.403 0.000 1.683 134 M HN 1.097 nan 8.290 nan 0.000 0.450 135 G N 2.461 111.181 108.800 -0.135 0.000 2.268 135 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.240 135 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.240 135 G C 0.620 175.602 174.900 0.136 0.000 1.010 135 G CA 0.430 45.559 45.100 0.049 0.000 0.618 135 G HN 0.551 nan 8.290 nan 0.000 0.516 136 I N 1.549 122.199 120.570 0.132 0.000 3.325 136 I HA 0.244 4.412 4.170 -0.003 0.000 0.237 136 I C 1.842 178.046 176.117 0.146 0.000 1.068 136 I CA 1.681 63.045 61.300 0.107 0.000 1.511 136 I CB -0.251 37.785 38.000 0.059 0.000 1.409 136 I HN 0.427 nan 8.210 nan 0.000 0.464 137 N N -0.407 118.400 118.700 0.178 0.000 2.194 137 N HA -0.027 4.711 4.740 -0.003 0.000 0.231 137 N C 1.209 176.877 175.510 0.263 0.000 1.247 137 N CA 0.092 53.258 53.050 0.194 0.000 0.884 137 N CB -0.821 37.761 38.487 0.159 0.000 1.146 137 N HN 0.555 nan 8.380 nan 0.000 0.516 138 H N -0.689 118.402 119.070 0.036 0.000 2.489 138 H HA 0.031 4.586 4.556 -0.002 0.000 0.293 138 H C 0.904 176.077 175.328 -0.259 0.000 1.066 138 H CA 1.516 57.430 56.048 -0.224 0.000 1.305 138 H CB -0.428 29.000 29.762 -0.558 0.000 1.386 138 H HN 0.293 nan 8.280 nan 0.000 0.551 139 H N 0.135 118.887 119.070 -0.529 0.000 2.491 139 H HA -0.012 4.542 4.556 -0.003 0.000 0.290 139 H C 1.647 176.961 175.328 -0.024 0.000 1.050 139 H CA 1.179 57.061 56.048 -0.277 0.000 1.309 139 H CB 0.206 29.802 29.762 -0.277 0.000 1.392 139 H HN 0.523 nan 8.280 nan 0.000 0.554 140 Q N -0.308 119.586 119.800 0.157 0.000 2.472 140 Q HA -0.036 4.303 4.340 -0.003 0.000 0.208 140 Q C -0.244 175.897 176.000 0.236 0.000 0.958 140 Q CA 0.041 55.961 55.803 0.195 0.000 0.932 140 Q CB 0.203 29.071 28.738 0.216 0.000 1.007 140 Q HN 0.512 nan 8.270 nan 0.000 0.508 141 Y N 2.696 122.999 120.300 0.005 0.000 2.442 141 Y HA 0.024 4.572 4.550 -0.002 0.000 0.330 141 Y C -0.168 175.698 175.900 -0.058 0.000 1.129 141 Y CA -0.748 57.231 58.100 -0.202 0.000 1.365 141 Y CB 0.470 38.506 38.460 -0.706 0.000 1.233 141 Y HN 0.071 nan 8.280 nan 0.000 0.529 142 D N 3.094 123.014 120.400 -0.800 0.000 2.252 142 D HA 0.082 4.720 4.640 -0.003 0.000 0.245 142 D C 0.429 176.097 176.300 -1.053 0.000 1.009 142 D CA -0.551 53.049 54.000 -0.668 0.000 0.870 142 D CB 1.905 42.528 40.800 -0.295 0.000 1.251 142 D HN 0.636 nan 8.370 nan 0.000 0.460 143 T N 0.560 114.814 114.554 -0.500 0.000 2.929 143 T HA -0.171 4.178 4.350 -0.003 0.000 0.271 143 T C 1.541 176.144 174.700 -0.161 0.000 1.085 143 T CA 1.559 63.523 62.100 -0.227 0.000 1.125 143 T CB -0.277 68.560 68.868 -0.052 0.000 0.874 143 T HN 0.506 nan 8.240 nan 0.000 0.494 144 K N 0.337 120.622 120.400 -0.191 0.000 2.209 144 K HA -0.018 4.300 4.320 -0.003 0.000 0.204 144 K C 0.717 177.275 176.600 -0.070 0.000 1.048 144 K CA 0.845 57.071 56.287 -0.102 0.000 0.940 144 K CB 0.024 32.471 32.500 -0.089 0.000 0.729 144 K HN 0.463 nan 8.250 nan 0.000 0.451 145 Q N 1.077 120.799 119.800 -0.130 0.000 2.307 145 Q HA 0.068 4.406 4.340 -0.003 0.000 0.261 145 Q C 0.568 176.658 176.000 0.150 0.000 1.051 145 Q CA -0.247 55.566 55.803 0.017 0.000 0.911 145 Q CB 0.962 29.726 28.738 0.044 0.000 1.227 145 Q HN 0.296 nan 8.270 nan 0.000 0.418 146 L N 2.467 123.756 121.223 0.111 0.000 2.354 146 L HA 0.198 4.536 4.340 -0.003 0.000 0.212 146 L C 0.475 177.406 176.870 0.102 0.000 1.091 146 L CA 0.529 55.429 54.840 0.100 0.000 0.828 146 L CB 0.232 42.327 42.059 0.061 0.000 0.973 146 L HN 0.544 nan 8.230 nan 0.000 0.461 147 I N 1.086 121.727 120.570 0.117 0.000 2.436 147 I HA 0.378 4.546 4.170 -0.003 0.000 0.289 147 I C -0.548 175.661 176.117 0.153 0.000 1.010 147 I CA -0.699 60.667 61.300 0.109 0.000 1.098 147 I CB 1.988 40.046 38.000 0.096 0.000 1.266 147 I HN -0.226 nan 8.210 nan 0.000 0.434 148 V N 1.778 121.780 119.914 0.147 0.000 3.182 148 V HA 0.746 4.865 4.120 -0.003 0.000 0.308 148 V C -0.680 175.499 176.094 0.142 0.000 1.240 148 V CA -0.652 61.770 62.300 0.204 0.000 1.063 148 V CB 1.926 33.935 31.823 0.311 0.000 1.076 148 V HN 0.654 nan 8.190 nan 0.000 0.446 149 S N 0.016 115.806 115.700 0.151 0.000 2.536 149 S HA 0.535 5.003 4.470 -0.003 0.000 0.298 149 S C 0.018 174.689 174.600 0.118 0.000 1.083 149 S CA -0.384 57.884 58.200 0.113 0.000 0.995 149 S CB 1.594 64.845 63.200 0.085 0.000 1.058 149 S HN 0.984 nan 8.310 nan 0.000 0.488 150 N N 2.272 121.037 118.700 0.108 0.000 2.235 150 N HA 0.456 5.195 4.740 -0.003 0.000 0.209 150 N C 0.495 176.112 175.510 0.178 0.000 1.122 150 N CA 0.768 53.859 53.050 0.069 0.000 0.845 150 N CB 0.058 38.485 38.487 -0.100 0.000 1.004 150 N HN 0.967 nan 8.380 nan 0.000 0.499 151 A N -0.671 122.253 122.820 0.173 0.000 5.953 151 A HA -0.185 4.133 4.320 -0.003 0.000 0.267 151 A C 0.346 178.062 177.584 0.220 0.000 2.116 151 A CA 0.727 52.856 52.037 0.153 0.000 0.711 151 A CB -2.084 16.975 19.000 0.099 0.000 1.100 151 A HN 0.741 nan 8.150 nan 0.000 0.364 152 S N -1.670 114.094 115.700 0.108 0.000 2.739 152 S HA 0.540 5.008 4.470 -0.003 0.000 0.306 152 S C 1.419 176.022 174.600 0.004 0.000 1.115 152 S CA 0.219 58.383 58.200 -0.059 0.000 0.985 152 S CB 0.936 64.102 63.200 -0.057 0.000 1.133 152 S HN 2.365 nan 8.310 nan 0.000 0.541 153 C N -0.209 119.018 119.300 -0.122 0.000 2.429 153 C HA -0.004 4.454 4.460 -0.003 0.000 0.277 153 C C 2.559 177.532 174.990 -0.028 0.000 1.262 153 C CA 1.212 60.308 59.018 0.130 0.000 1.733 153 C CB -2.309 25.601 27.740 0.283 0.000 2.010 153 C HN 0.899 nan 8.230 nan 0.000 0.483 154 T N 1.581 116.134 114.554 -0.002 0.000 2.708 154 T HA -0.144 4.204 4.350 -0.003 0.000 0.266 154 T C 1.847 176.415 174.700 -0.219 0.000 1.037 154 T CA 2.452 64.417 62.100 -0.224 0.000 1.146 154 T CB -0.801 68.097 68.868 0.050 0.000 0.865 154 T HN 0.704 nan 8.240 nan 0.000 0.435 155 T N 2.451 116.955 114.554 -0.083 0.000 2.788 155 T HA -0.092 4.257 4.350 -0.003 0.000 0.268 155 T C 1.977 176.641 174.700 -0.061 0.000 1.044 155 T CA 0.835 62.903 62.100 -0.053 0.000 1.139 155 T CB -0.348 68.517 68.868 -0.005 0.000 0.867 155 T HN 0.377 nan 8.240 nan 0.000 0.454 156 N N 0.402 119.080 118.700 -0.038 0.000 2.289 156 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 156 N C 2.127 177.569 175.510 -0.114 0.000 1.016 156 N CA 0.797 53.828 53.050 -0.031 0.000 0.872 156 N CB -0.319 38.208 38.487 0.067 0.000 0.973 156 N HN 0.391 nan 8.380 nan 0.000 0.433 157 C N 0.358 119.489 119.300 -0.282 0.000 2.476 157 C HA 0.038 4.497 4.460 -0.003 0.000 0.278 157 C C 2.647 177.528 174.990 -0.182 0.000 1.274 157 C CA 0.208 59.021 59.018 -0.341 0.000 1.713 157 C CB -1.050 26.177 27.740 -0.854 0.000 2.039 157 C HN 0.333 nan 8.230 nan 0.000 0.484 158 L N 1.947 123.069 121.223 -0.169 0.000 2.044 158 L HA 0.211 4.549 4.340 -0.003 0.000 0.205 158 L C 2.643 179.484 176.870 -0.049 0.000 1.075 158 L CA 2.451 57.238 54.840 -0.088 0.000 0.747 158 L CB -1.195 40.819 42.059 -0.075 0.000 0.903 158 L HN 0.348 nan 8.230 nan 0.000 0.435 159 A N 0.147 122.939 122.820 -0.046 0.000 1.908 159 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 159 A C -0.038 177.536 177.584 -0.017 0.000 1.181 159 A CA 1.839 53.861 52.037 -0.024 0.000 0.627 159 A CB -2.005 16.984 19.000 -0.017 0.000 0.818 159 A HN 0.443 nan 8.150 nan 0.000 0.445 160 P HA -0.133 nan 4.420 nan 0.000 0.215 160 P C 1.695 178.984 177.300 -0.018 0.000 1.157 160 P CA 0.802 63.895 63.100 -0.012 0.000 0.863 160 P CB -0.121 31.574 31.700 -0.008 0.000 0.787 161 L N -0.256 120.957 121.223 -0.016 0.000 2.012 161 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 161 L C 2.262 179.117 176.870 -0.025 0.000 1.073 161 L CA 2.218 57.045 54.840 -0.022 0.000 0.748 161 L CB -1.558 40.508 42.059 0.011 0.000 0.891 161 L HN -0.110 nan 8.230 nan 0.000 0.431 162 A N -0.539 122.273 122.820 -0.014 0.000 1.877 162 A HA -0.272 4.046 4.320 -0.003 0.000 0.216 162 A C 2.442 180.022 177.584 -0.005 0.000 1.186 162 A CA 1.980 54.014 52.037 -0.005 0.000 0.620 162 A CB -0.687 18.311 19.000 -0.003 0.000 0.822 162 A HN 0.519 nan 8.150 nan 0.000 0.443 163 K N -0.280 120.114 120.400 -0.010 0.000 2.032 163 K HA -0.134 4.185 4.320 -0.003 0.000 0.209 163 K C 1.775 178.359 176.600 -0.027 0.000 1.048 163 K CA 1.900 58.180 56.287 -0.013 0.000 0.927 163 K CB -0.333 32.163 32.500 -0.008 0.000 0.712 163 K HN 0.206 nan 8.250 nan 0.000 0.441 164 V N 1.671 121.562 119.914 -0.038 0.000 2.307 164 V HA -0.243 3.876 4.120 -0.003 0.000 0.245 164 V C 2.384 178.448 176.094 -0.050 0.000 1.045 164 V CA 1.402 63.665 62.300 -0.063 0.000 1.024 164 V CB -0.363 31.412 31.823 -0.081 0.000 0.651 164 V HN 0.357 nan 8.190 nan 0.000 0.449 165 I N 0.833 121.402 120.570 -0.001 0.000 2.315 165 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 165 I C 2.321 178.514 176.117 0.128 0.000 1.117 165 I CA 1.872 63.240 61.300 0.113 0.000 1.404 165 I CB -1.432 36.598 38.000 0.051 0.000 1.071 165 I HN 0.434 nan 8.210 nan 0.000 0.419 166 N N 1.038 119.766 118.700 0.046 0.000 2.250 166 N HA -0.158 4.580 4.740 -0.003 0.000 0.181 166 N C 1.485 176.989 175.510 -0.011 0.000 1.017 166 N CA 1.145 54.217 53.050 0.037 0.000 0.866 166 N CB 0.002 38.504 38.487 0.024 0.000 0.985 166 N HN 0.132 nan 8.380 nan 0.000 0.429 167 D N 0.061 120.432 120.400 -0.049 0.000 2.106 167 D HA -0.182 4.457 4.640 -0.003 0.000 0.191 167 D C 1.831 178.039 176.300 -0.154 0.000 0.997 167 D CA 0.988 54.935 54.000 -0.087 0.000 0.834 167 D CB -0.076 40.666 40.800 -0.096 0.000 0.956 167 D HN 0.299 nan 8.370 nan 0.000 0.448 168 R N -1.086 119.249 120.500 -0.275 0.000 2.090 168 R HA -0.007 4.331 4.340 -0.003 0.000 0.219 168 R C 1.879 177.823 176.300 -0.594 0.000 1.100 168 R CA 0.627 56.402 56.100 -0.542 0.000 0.991 168 R CB 0.117 29.869 30.300 -0.913 0.000 0.893 168 R HN 0.166 nan 8.270 nan 0.000 0.443 169 F N -0.939 118.983 119.950 -0.045 0.000 2.637 169 F HA 0.369 4.894 4.527 -0.003 0.000 0.284 169 F C 0.763 176.564 175.800 0.002 0.000 1.105 169 F CA 0.515 58.502 58.000 -0.023 0.000 1.356 169 F CB 0.377 39.353 39.000 -0.040 0.000 1.096 169 F HN 0.120 nan 8.300 nan 0.000 0.616 170 G N 2.233 111.127 108.800 0.156 0.000 3.405 170 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.676 170 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.676 170 G C -0.639 174.334 174.900 0.122 0.000 1.039 170 G CA -0.851 44.312 45.100 0.105 0.000 0.855 170 G HN 0.194 nan 8.290 nan 0.000 0.443 171 I N 2.782 123.410 120.570 0.095 0.000 2.352 171 I HA 0.159 4.327 4.170 -0.003 0.000 0.290 171 I C 1.730 177.895 176.117 0.079 0.000 1.036 171 I CA -0.737 60.619 61.300 0.093 0.000 1.336 171 I CB 1.262 39.306 38.000 0.073 0.000 1.407 171 I HN 0.294 nan 8.210 nan 0.000 0.497 172 V N 5.615 125.583 119.914 0.090 0.000 2.331 172 V HA -0.038 4.081 4.120 -0.003 0.000 0.242 172 V C 0.762 176.897 176.094 0.069 0.000 1.034 172 V CA 1.268 63.612 62.300 0.074 0.000 1.027 172 V CB -0.490 31.379 31.823 0.076 0.000 0.667 172 V HN 0.907 nan 8.190 nan 0.000 0.457 173 E N -0.903 119.350 120.200 0.088 0.000 2.433 173 E HA 0.649 4.997 4.350 -0.003 0.000 0.278 173 E C -0.615 176.044 176.600 0.100 0.000 0.976 173 E CA -0.625 55.825 56.400 0.083 0.000 0.793 173 E CB 2.428 32.178 29.700 0.083 0.000 1.311 173 E HN 0.182 nan 8.360 nan 0.000 0.460 174 G N 0.583 109.431 108.800 0.080 0.000 2.702 174 G HA2 0.518 4.477 3.960 -0.003 0.000 0.296 174 G HA3 0.518 4.477 3.960 -0.003 0.000 0.296 174 G C -1.731 173.201 174.900 0.053 0.000 1.463 174 G CA -0.779 44.363 45.100 0.071 0.000 0.890 174 G HN 0.365 nan 8.290 nan 0.000 0.534 175 L N 1.572 122.823 121.223 0.046 0.000 2.388 175 L HA 0.753 5.091 4.340 -0.003 0.000 0.264 175 L C -0.331 176.553 176.870 0.023 0.000 0.998 175 L CA -0.903 53.958 54.840 0.036 0.000 0.817 175 L CB 2.616 44.705 42.059 0.050 0.000 1.338 175 L HN 0.532 nan 8.230 nan 0.000 0.414 176 M N 1.687 121.300 119.600 0.021 0.000 2.395 176 M HA 0.515 4.993 4.480 -0.003 0.000 0.307 176 M C -1.582 174.737 176.300 0.032 0.000 1.091 176 M CA -0.143 55.169 55.300 0.019 0.000 0.919 176 M CB 2.298 34.904 32.600 0.010 0.000 1.662 176 M HN 0.529 nan 8.290 nan 0.000 0.440 177 T N 2.364 116.949 114.554 0.051 0.000 2.812 177 T HA 0.378 4.727 4.350 -0.003 0.000 0.282 177 T C -0.673 174.084 174.700 0.094 0.000 0.990 177 T CA -0.298 61.859 62.100 0.095 0.000 0.960 177 T CB 1.580 70.555 68.868 0.179 0.000 0.948 177 T HN 0.699 nan 8.240 nan 0.000 0.438 178 T N 2.641 117.266 114.554 0.119 0.000 2.794 178 T HA 0.527 4.875 4.350 -0.003 0.000 0.280 178 T C -0.437 174.383 174.700 0.199 0.000 0.987 178 T CA -0.495 61.703 62.100 0.162 0.000 0.993 178 T CB 0.479 69.500 68.868 0.255 0.000 0.939 178 T HN 0.309 nan 8.240 nan 0.000 0.449 179 V N 7.207 127.205 119.914 0.141 0.000 2.348 179 V HA 0.327 4.445 4.120 -0.003 0.000 0.270 179 V C 0.175 176.331 176.094 0.104 0.000 1.037 179 V CA -0.708 61.681 62.300 0.149 0.000 0.872 179 V CB 0.500 32.362 31.823 0.066 0.000 1.002 179 V HN 0.809 nan 8.190 nan 0.000 0.464 180 H N 3.668 122.779 119.070 0.069 0.000 2.466 180 H HA 0.664 5.218 4.556 -0.003 0.000 0.338 180 H C 0.166 175.506 175.328 0.019 0.000 1.091 180 H CA -0.188 55.875 56.048 0.025 0.000 1.207 180 H CB 2.054 31.842 29.762 0.044 0.000 1.466 180 H HN 0.732 nan 8.280 nan 0.000 0.493 181 A N 3.526 126.295 122.820 -0.084 0.000 2.409 181 A HA 0.183 4.502 4.320 -0.003 0.000 0.246 181 A C 0.337 178.041 177.584 0.200 0.000 1.099 181 A CA -0.156 51.903 52.037 0.036 0.000 0.789 181 A CB 0.104 19.068 19.000 -0.059 0.000 1.053 181 A HN 0.726 nan 8.150 nan 0.000 0.503 182 S N -0.213 115.558 115.700 0.117 0.000 2.580 182 S HA 0.525 4.994 4.470 -0.003 0.000 0.274 182 S C 0.549 175.213 174.600 0.107 0.000 1.329 182 S CA 0.240 58.504 58.200 0.106 0.000 1.036 182 S CB 0.637 63.876 63.200 0.065 0.000 0.919 182 S HN 1.053 nan 8.310 nan 0.000 0.515 183 T N -1.450 113.151 114.554 0.079 0.000 2.887 183 T HA 0.691 5.040 4.350 -0.003 0.000 0.292 183 T C 0.922 175.640 174.700 0.031 0.000 1.087 183 T CA -0.447 61.689 62.100 0.060 0.000 1.009 183 T CB 1.350 70.241 68.868 0.038 0.000 1.203 183 T HN 0.425 nan 8.240 nan 0.000 0.518 184 A N 1.298 124.132 122.820 0.022 0.000 2.070 184 A HA -0.069 4.249 4.320 -0.003 0.000 0.220 184 A C 1.975 179.557 177.584 -0.003 0.000 1.159 184 A CA 1.481 53.525 52.037 0.010 0.000 0.656 184 A CB -1.049 17.954 19.000 0.005 0.000 0.800 184 A HN 0.901 nan 8.150 nan 0.000 0.453 185 N N 0.129 118.824 118.700 -0.009 0.000 2.521 185 N HA -0.072 4.667 4.740 -0.003 0.000 0.188 185 N C 0.434 175.942 175.510 -0.003 0.000 1.146 185 N CA 0.303 53.344 53.050 -0.014 0.000 0.893 185 N CB -0.320 38.152 38.487 -0.024 0.000 0.975 185 N HN 0.646 nan 8.380 nan 0.000 0.451 186 Q N 0.083 119.886 119.800 0.005 0.000 2.212 186 Q HA 0.535 4.873 4.340 -0.003 0.000 0.238 186 Q C -0.471 175.537 176.000 0.014 0.000 0.955 186 Q CA -0.657 55.154 55.803 0.014 0.000 0.906 186 Q CB 1.887 30.638 28.738 0.022 0.000 1.215 186 Q HN 0.147 nan 8.270 nan 0.000 0.478 187 L N 0.424 121.656 121.223 0.016 0.000 2.342 187 L HA 0.316 4.655 4.340 -0.003 0.000 0.271 187 L C 0.929 177.809 176.870 0.016 0.000 1.008 187 L CA -0.578 54.270 54.840 0.013 0.000 0.818 187 L CB 1.578 43.642 42.059 0.009 0.000 1.296 187 L HN 0.491 nan 8.230 nan 0.000 0.427 188 V N 1.763 121.685 119.914 0.014 0.000 2.548 188 V HA -0.074 4.044 4.120 -0.003 0.000 0.249 188 V C 0.509 176.610 176.094 0.012 0.000 1.055 188 V CA 1.030 63.338 62.300 0.015 0.000 1.065 188 V CB 0.332 32.163 31.823 0.014 0.000 0.681 188 V HN 0.617 nan 8.190 nan 0.000 0.462 189 V N -3.402 116.517 119.914 0.008 0.000 3.040 189 V HA 0.592 4.711 4.120 -0.003 0.000 0.312 189 V C -1.013 175.082 176.094 0.001 0.000 1.115 189 V CA -1.334 60.968 62.300 0.005 0.000 0.998 189 V CB 1.763 33.587 31.823 0.001 0.000 1.042 189 V HN 0.080 nan 8.190 nan 0.000 0.433 190 D N 2.274 122.673 120.400 -0.001 0.000 2.570 190 D HA 0.476 5.114 4.640 -0.003 0.000 0.243 190 D C 0.440 176.728 176.300 -0.019 0.000 1.171 190 D CA 1.954 55.950 54.000 -0.007 0.000 0.879 190 D CB 0.631 41.424 40.800 -0.011 0.000 1.143 190 D HN 1.202 nan 8.370 nan 0.000 0.511 191 G N 1.947 110.734 108.800 -0.022 0.000 2.721 191 G HA2 0.587 4.546 3.960 -0.003 0.000 0.296 191 G HA3 0.587 4.546 3.960 -0.003 0.000 0.296 191 G C -3.015 171.857 174.900 -0.047 0.000 1.383 191 G CA -1.025 44.054 45.100 -0.035 0.000 0.788 191 G HN 0.227 nan 8.290 nan 0.000 0.500 192 P HA 0.289 nan 4.420 nan 0.000 0.287 192 P C 0.296 177.588 177.300 -0.014 0.000 1.281 192 P CA -0.142 62.920 63.100 -0.063 0.000 0.781 192 P CB 1.387 33.044 31.700 -0.071 0.000 0.903 193 S N 3.026 118.739 115.700 0.022 0.000 2.593 193 S HA 0.209 4.678 4.470 -0.003 0.000 0.269 193 S C 0.314 174.938 174.600 0.039 0.000 1.334 193 S CA -0.694 57.532 58.200 0.043 0.000 1.015 193 S CB 0.522 63.773 63.200 0.084 0.000 0.912 193 S HN 0.292 nan 8.310 nan 0.000 0.541 194 K N 0.594 121.008 120.400 0.022 0.000 2.436 194 K HA 0.335 4.654 4.320 -0.003 0.000 0.275 194 K C 1.437 178.054 176.600 0.028 0.000 0.999 194 K CA 0.742 57.037 56.287 0.013 0.000 0.980 194 K CB -0.150 32.345 32.500 -0.009 0.000 0.919 194 K HN 1.038 nan 8.250 nan 0.000 0.484 195 G N 1.699 110.514 108.800 0.025 0.000 2.216 195 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.269 195 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.269 195 G C 0.833 175.773 174.900 0.067 0.000 0.981 195 G CA 0.984 46.105 45.100 0.035 0.000 0.658 195 G HN 1.189 nan 8.290 nan 0.000 0.539 196 G N -1.262 107.595 108.800 0.096 0.000 2.155 196 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.257 196 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.257 196 G C 0.285 175.333 174.900 0.247 0.000 0.983 196 G CA 1.181 46.396 45.100 0.192 0.000 0.676 196 G HN 0.942 nan 8.290 nan 0.000 0.528 197 K N 0.622 121.101 120.400 0.133 0.000 2.201 197 K HA 0.433 4.751 4.320 -0.003 0.000 0.278 197 K C 0.120 176.763 176.600 0.072 0.000 1.027 197 K CA -0.198 56.126 56.287 0.062 0.000 0.909 197 K CB 1.145 33.654 32.500 0.015 0.000 1.062 197 K HN 0.209 nan 8.250 nan 0.000 0.465 198 D N 2.829 123.231 120.400 0.003 0.000 3.241 198 D HA -0.131 4.507 4.640 -0.003 0.000 0.248 198 D C 0.170 176.569 176.300 0.165 0.000 1.093 198 D CA 0.201 54.208 54.000 0.010 0.000 0.940 198 D CB -0.581 40.216 40.800 -0.005 0.000 0.980 198 D HN 0.568 nan 8.370 nan 0.000 0.421 199 W N 1.972 123.262 121.300 -0.017 0.000 2.325 199 W HA -0.093 4.565 4.660 -0.002 0.000 0.299 199 W C 2.414 178.928 176.519 -0.009 0.000 1.215 199 W CA 1.181 58.520 57.345 -0.011 0.000 1.244 199 W CB -0.881 28.575 29.460 -0.007 0.000 1.140 199 W HN 0.425 nan 8.180 nan 0.000 0.523 200 R N 0.026 120.654 120.500 0.214 0.000 2.105 200 R HA -0.103 4.236 4.340 -0.003 0.000 0.239 200 R C 2.332 178.684 176.300 0.086 0.000 1.135 200 R CA 1.724 57.898 56.100 0.123 0.000 0.967 200 R CB -0.786 29.556 30.300 0.070 0.000 0.861 200 R HN 0.068 nan 8.270 nan 0.000 0.442 201 A N 0.174 123.038 122.820 0.072 0.000 2.119 201 A HA 0.001 4.320 4.320 -0.003 0.000 0.217 201 A C 2.063 179.674 177.584 0.045 0.000 1.153 201 A CA 1.305 53.369 52.037 0.044 0.000 0.692 201 A CB -0.401 18.613 19.000 0.023 0.000 0.799 201 A HN 0.451 nan 8.150 nan 0.000 0.458 202 G N -0.905 107.931 108.800 0.060 0.000 2.813 202 G HA2 0.074 4.032 3.960 -0.003 0.000 0.209 202 G HA3 0.074 4.032 3.960 -0.003 0.000 0.209 202 G C 0.785 175.701 174.900 0.027 0.000 1.150 202 G CA -0.391 44.730 45.100 0.036 0.000 0.785 202 G HN 0.253 nan 8.290 nan 0.000 0.535 203 R N 0.023 120.547 120.500 0.040 0.000 2.582 203 R HA 0.153 4.492 4.340 -0.003 0.000 0.271 203 R C 0.354 176.672 176.300 0.030 0.000 1.078 203 R CA -0.877 55.244 56.100 0.034 0.000 1.127 203 R CB 0.405 30.733 30.300 0.047 0.000 1.038 203 R HN 0.106 nan 8.270 nan 0.000 0.500 204 C N 1.876 121.190 119.300 0.023 0.000 2.465 204 C HA 0.048 4.507 4.460 -0.003 0.000 0.402 204 C C 1.810 176.817 174.990 0.028 0.000 1.448 204 C CA 0.352 59.383 59.018 0.021 0.000 1.589 204 C CB -0.934 26.816 27.740 0.017 0.000 2.535 204 C HN 0.805 nan 8.230 nan 0.000 0.600 205 A N 4.585 127.422 122.820 0.028 0.000 2.081 205 A HA 0.139 4.458 4.320 -0.003 0.000 0.214 205 A C 1.786 179.389 177.584 0.031 0.000 1.158 205 A CA 0.630 52.687 52.037 0.033 0.000 0.724 205 A CB -0.285 18.735 19.000 0.033 0.000 0.826 205 A HN 0.823 nan 8.150 nan 0.000 0.463 206 L N 0.374 121.611 121.223 0.024 0.000 2.156 206 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 206 L C 2.334 179.216 176.870 0.020 0.000 1.095 206 L CA 2.271 57.123 54.840 0.020 0.000 0.770 206 L CB -0.243 41.825 42.059 0.015 0.000 0.914 206 L HN 0.519 nan 8.230 nan 0.000 0.439 207 S N -3.174 112.539 115.700 0.021 0.000 2.701 207 S HA 0.280 4.748 4.470 -0.003 0.000 0.242 207 S C 0.475 175.089 174.600 0.024 0.000 1.025 207 S CA -0.617 57.594 58.200 0.019 0.000 1.016 207 S CB 0.006 63.215 63.200 0.015 0.000 0.977 207 S HN 0.207 nan 8.310 nan 0.000 0.546 208 N N 1.296 120.016 118.700 0.033 0.000 2.240 208 N HA 0.515 5.253 4.740 -0.003 0.000 0.302 208 N C -1.421 174.123 175.510 0.056 0.000 1.106 208 N CA -0.458 52.617 53.050 0.042 0.000 0.778 208 N CB 1.961 40.477 38.487 0.048 0.000 1.431 208 N HN 0.216 nan 8.380 nan 0.000 0.479 209 I N 2.437 123.043 120.570 0.061 0.000 2.325 209 I HA 0.336 4.504 4.170 -0.003 0.000 0.291 209 I C -0.006 176.199 176.117 0.146 0.000 1.019 209 I CA -0.240 61.118 61.300 0.096 0.000 1.302 209 I CB 0.603 38.631 38.000 0.047 0.000 1.401 209 I HN 0.259 nan 8.210 nan 0.000 0.485 210 I N 8.719 129.395 120.570 0.177 0.000 2.390 210 I HA 0.326 4.495 4.170 -0.003 0.000 0.283 210 I C -2.348 173.857 176.117 0.146 0.000 1.016 210 I CA -2.018 59.368 61.300 0.144 0.000 1.151 210 I CB 1.359 39.411 38.000 0.088 0.000 1.293 210 I HN 0.259 nan 8.210 nan 0.000 0.458 211 P HA 0.211 nan 4.420 nan 0.000 0.268 211 P C -0.863 176.345 177.300 -0.155 0.000 1.205 211 P CA -0.108 62.910 63.100 -0.136 0.000 0.771 211 P CB 0.860 32.516 31.700 -0.074 0.000 0.858 212 A N 2.227 124.892 122.820 -0.258 0.000 2.486 212 A HA 0.575 4.894 4.320 -0.003 0.000 0.300 212 A C -0.197 177.274 177.584 -0.189 0.000 1.048 212 A CA -0.457 51.478 52.037 -0.171 0.000 0.696 212 A CB 1.043 19.965 19.000 -0.131 0.000 1.278 212 A HN 0.358 nan 8.150 nan 0.000 0.405 213 S N 0.319 115.935 115.700 -0.140 0.000 2.584 213 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 213 S C 0.275 174.810 174.600 -0.109 0.000 1.346 213 S CA 0.428 58.555 58.200 -0.121 0.000 1.018 213 S CB 0.834 63.975 63.200 -0.098 0.000 0.899 213 S HN 1.161 nan 8.310 nan 0.000 0.542 214 T N 0.079 114.578 114.554 -0.090 0.000 3.193 214 T HA 0.498 4.847 4.350 -0.003 0.000 0.332 214 T C 0.662 175.330 174.700 -0.053 0.000 1.208 214 T CA -0.233 61.824 62.100 -0.072 0.000 1.080 214 T CB 0.905 69.734 68.868 -0.065 0.000 1.180 214 T HN 0.573 nan 8.240 nan 0.000 0.469 215 G N 1.739 110.512 108.800 -0.045 0.000 2.880 215 G HA2 0.345 4.303 3.960 -0.003 0.000 0.209 215 G HA3 0.345 4.303 3.960 -0.003 0.000 0.209 215 G C 1.632 176.516 174.900 -0.027 0.000 1.157 215 G CA 0.713 45.793 45.100 -0.034 0.000 0.779 215 G HN 1.061 nan 8.290 nan 0.000 0.539 216 A N 1.376 124.180 122.820 -0.027 0.000 1.927 216 A HA 0.059 4.378 4.320 -0.003 0.000 0.220 216 A C 2.739 180.310 177.584 -0.021 0.000 1.185 216 A CA 2.431 54.455 52.037 -0.021 0.000 0.639 216 A CB -0.656 18.334 19.000 -0.016 0.000 0.820 216 A HN 0.736 nan 8.150 nan 0.000 0.451 217 A N -1.002 121.807 122.820 -0.020 0.000 1.968 217 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 217 A C 2.132 179.709 177.584 -0.013 0.000 1.169 217 A CA 1.675 53.702 52.037 -0.016 0.000 0.638 217 A CB -0.349 18.644 19.000 -0.011 0.000 0.812 217 A HN 0.505 nan 8.150 nan 0.000 0.446 218 K N -0.073 120.318 120.400 -0.015 0.000 2.148 218 K HA -0.018 4.300 4.320 -0.003 0.000 0.204 218 K C 1.987 178.578 176.600 -0.015 0.000 1.050 218 K CA 1.023 57.301 56.287 -0.014 0.000 0.942 218 K CB -0.248 32.242 32.500 -0.016 0.000 0.724 218 K HN 0.361 nan 8.250 nan 0.000 0.446 219 A N 0.759 123.569 122.820 -0.018 0.000 2.121 219 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 219 A C 2.012 179.584 177.584 -0.020 0.000 1.154 219 A CA 0.950 52.975 52.037 -0.019 0.000 0.679 219 A CB -0.305 18.685 19.000 -0.017 0.000 0.795 219 A HN 0.154 nan 8.150 nan 0.000 0.458 220 V N -0.209 119.695 119.914 -0.018 0.000 2.720 220 V HA -0.169 3.949 4.120 -0.003 0.000 0.256 220 V C 2.682 178.767 176.094 -0.015 0.000 1.082 220 V CA 1.623 63.913 62.300 -0.016 0.000 1.101 220 V CB -1.180 30.635 31.823 -0.014 0.000 0.693 220 V HN 0.612 nan 8.190 nan 0.000 0.479 221 G N -0.053 108.739 108.800 -0.014 0.000 2.422 221 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 221 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 221 G C 1.658 176.546 174.900 -0.021 0.000 1.146 221 G CA 0.639 45.731 45.100 -0.013 0.000 0.769 221 G HN 0.476 nan 8.290 nan 0.000 0.547 222 K N -0.035 120.347 120.400 -0.030 0.000 2.217 222 K HA 0.040 4.358 4.320 -0.003 0.000 0.202 222 K C 2.496 179.057 176.600 -0.065 0.000 1.051 222 K CA 1.090 57.349 56.287 -0.046 0.000 0.952 222 K CB 0.095 32.563 32.500 -0.053 0.000 0.736 222 K HN 0.386 nan 8.250 nan 0.000 0.453 223 V N -1.980 117.903 119.914 -0.052 0.000 3.174 223 V HA 0.170 4.288 4.120 -0.003 0.000 0.254 223 V C 0.617 176.701 176.094 -0.018 0.000 1.120 223 V CA 0.422 62.693 62.300 -0.049 0.000 1.114 223 V CB -0.139 31.665 31.823 -0.031 0.000 0.756 223 V HN 0.035 nan 8.190 nan 0.000 0.467 224 L N 0.971 122.186 121.223 -0.014 0.000 2.481 224 L HA 0.447 4.785 4.340 -0.003 0.000 0.255 224 L C -1.881 174.985 176.870 -0.006 0.000 1.192 224 L CA -1.470 53.367 54.840 -0.004 0.000 0.924 224 L CB 1.915 43.973 42.059 -0.000 0.000 1.179 224 L HN -0.006 nan 8.230 nan 0.000 0.491 225 P HA -0.247 nan 4.420 nan 0.000 0.218 225 P C 0.927 178.225 177.300 -0.002 0.000 1.152 225 P CA 1.455 64.551 63.100 -0.007 0.000 0.857 225 P CB 0.339 32.036 31.700 -0.006 0.000 0.787 226 E N -0.620 119.580 120.200 0.000 0.000 2.160 226 E HA -0.133 4.215 4.350 -0.003 0.000 0.195 226 E C 1.621 178.226 176.600 0.007 0.000 0.991 226 E CA 0.938 57.340 56.400 0.004 0.000 0.810 226 E CB -1.113 28.589 29.700 0.004 0.000 0.742 226 E HN 0.298 nan 8.360 nan 0.000 0.466 227 L N 0.751 121.977 121.223 0.006 0.000 2.611 227 L HA 0.130 4.468 4.340 -0.003 0.000 0.229 227 L C 0.446 177.320 176.870 0.006 0.000 1.137 227 L CA -0.457 54.389 54.840 0.010 0.000 0.901 227 L CB -0.292 41.772 42.059 0.009 0.000 1.098 227 L HN 0.027 nan 8.230 nan 0.000 0.456 228 N N 1.156 119.858 118.700 0.002 0.000 2.427 228 N HA 0.208 4.946 4.740 -0.003 0.000 0.269 228 N C 1.056 176.568 175.510 0.003 0.000 1.235 228 N CA 1.301 54.351 53.050 -0.001 0.000 0.934 228 N CB 0.640 39.124 38.487 -0.004 0.000 1.121 228 N HN 0.310 nan 8.380 nan 0.000 0.480 229 G N 3.279 112.081 108.800 0.003 0.000 2.234 229 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.235 229 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.235 229 G C 0.800 175.707 174.900 0.011 0.000 0.997 229 G CA 0.233 45.336 45.100 0.005 0.000 0.623 229 G HN 0.593 nan 8.290 nan 0.000 0.514 230 K N -0.181 120.228 120.400 0.015 0.000 2.374 230 K HA 0.551 4.870 4.320 -0.003 0.000 0.196 230 K C 0.357 176.973 176.600 0.027 0.000 1.023 230 K CA 0.232 56.533 56.287 0.024 0.000 1.103 230 K CB 0.523 33.040 32.500 0.029 0.000 0.848 230 K HN 0.355 nan 8.250 nan 0.000 0.528 231 L N -0.290 120.944 121.223 0.018 0.000 2.455 231 L HA 0.366 4.705 4.340 -0.003 0.000 0.264 231 L C -0.508 176.366 176.870 0.008 0.000 0.968 231 L CA -0.547 54.303 54.840 0.016 0.000 0.827 231 L CB 2.515 44.581 42.059 0.011 0.000 1.317 231 L HN -0.129 nan 8.230 nan 0.000 0.407 232 T N 0.678 115.237 114.554 0.008 0.000 2.648 232 T HA 0.884 5.233 4.350 -0.003 0.000 0.304 232 T C -1.042 173.657 174.700 -0.001 0.000 1.312 232 T CA 0.159 62.258 62.100 -0.001 0.000 1.023 232 T CB 2.064 70.929 68.868 -0.005 0.000 1.612 232 T HN 0.957 nan 8.240 nan 0.000 0.487 233 G N -0.410 108.383 108.800 -0.013 0.000 2.321 233 G HA2 0.566 4.525 3.960 -0.003 0.000 0.296 233 G HA3 0.566 4.525 3.960 -0.003 0.000 0.296 233 G C -1.266 173.607 174.900 -0.046 0.000 1.287 233 G CA 0.227 45.317 45.100 -0.016 0.000 0.846 233 G HN 1.613 nan 8.290 nan 0.000 0.508 234 V N -3.383 116.492 119.914 -0.065 0.000 3.156 234 V HA 1.050 5.169 4.120 -0.003 0.000 0.310 234 V C -0.052 175.937 176.094 -0.174 0.000 1.234 234 V CA -0.300 61.910 62.300 -0.150 0.000 1.065 234 V CB 1.296 32.980 31.823 -0.231 0.000 1.088 234 V HN 2.576 nan 8.190 nan 0.000 0.451 235 A N 0.400 123.038 122.820 -0.304 0.000 2.469 235 A HA 0.958 5.276 4.320 -0.003 0.000 0.299 235 A C -1.628 175.665 177.584 -0.484 0.000 1.098 235 A CA -0.511 51.389 52.037 -0.228 0.000 0.737 235 A CB 1.703 20.647 19.000 -0.093 0.000 1.312 235 A HN 0.962 nan 8.150 nan 0.000 0.414 236 F N 0.903 120.881 119.950 0.047 0.000 2.499 236 F HA 0.487 5.012 4.527 -0.003 0.000 0.333 236 F C 0.569 176.409 175.800 0.066 0.000 1.138 236 F CA -0.289 57.736 58.000 0.042 0.000 0.945 236 F CB 2.099 41.118 39.000 0.031 0.000 1.181 236 F HN 0.535 nan 8.300 nan 0.000 0.435 237 R N 2.699 123.320 120.500 0.201 0.000 2.308 237 R HA 0.732 5.071 4.340 -0.003 0.000 0.305 237 R C -0.777 175.612 176.300 0.148 0.000 1.053 237 R CA -0.785 55.410 56.100 0.159 0.000 0.957 237 R CB 1.404 31.759 30.300 0.091 0.000 1.022 237 R HN 0.495 nan 8.270 nan 0.000 0.461 238 V N -0.322 119.669 119.914 0.127 0.000 3.040 238 V HA 0.503 4.622 4.120 -0.003 0.000 0.312 238 V C -2.581 173.554 176.094 0.070 0.000 1.115 238 V CA -3.023 59.331 62.300 0.090 0.000 0.998 238 V CB 2.051 33.921 31.823 0.079 0.000 1.042 238 V HN 0.581 nan 8.190 nan 0.000 0.433 239 P HA 0.373 nan 4.420 nan 0.000 0.252 239 P C -0.841 176.477 177.300 0.031 0.000 1.694 239 P CA 0.374 63.497 63.100 0.038 0.000 1.163 239 P CB -0.523 31.195 31.700 0.029 0.000 1.934 240 I N 0.894 121.484 120.570 0.034 0.000 2.582 240 I HA 0.261 4.429 4.170 -0.003 0.000 0.292 240 I C 1.602 177.727 176.117 0.014 0.000 1.066 240 I CA -0.615 60.698 61.300 0.022 0.000 1.053 240 I CB 1.716 39.733 38.000 0.029 0.000 1.241 240 I HN 0.180 nan 8.210 nan 0.000 0.421 241 G N 3.872 112.669 108.800 -0.004 0.000 2.453 241 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.215 241 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.215 241 G C 0.647 175.540 174.900 -0.012 0.000 1.201 241 G CA 1.108 46.200 45.100 -0.014 0.000 0.784 241 G HN 0.553 nan 8.290 nan 0.000 0.545 242 T N -2.499 112.038 114.554 -0.027 0.000 2.762 242 T HA 0.460 4.809 4.350 -0.003 0.000 0.301 242 T C -1.625 173.060 174.700 -0.026 0.000 1.299 242 T CA 0.339 62.429 62.100 -0.018 0.000 1.005 242 T CB 1.385 70.259 68.868 0.010 0.000 1.377 242 T HN 0.991 nan 8.240 nan 0.000 0.504 243 V N 1.627 121.510 119.914 -0.052 0.000 3.264 243 V HA -0.011 4.108 4.120 -0.003 0.000 0.470 243 V C -0.188 175.810 176.094 -0.161 0.000 0.682 243 V CA 0.096 62.361 62.300 -0.059 0.000 2.011 243 V CB -1.560 30.308 31.823 0.075 0.000 2.470 243 V HN 1.087 nan 8.190 nan 0.000 0.498 244 S N 2.562 117.989 115.700 -0.455 0.000 2.709 244 S HA 0.928 5.396 4.470 -0.003 0.000 0.302 244 S C -0.480 173.891 174.600 -0.382 0.000 1.127 244 S CA -0.333 57.528 58.200 -0.566 0.000 0.905 244 S CB 2.599 65.111 63.200 -1.147 0.000 1.151 244 S HN 1.701 nan 8.310 nan 0.000 0.510 245 V N 1.402 121.190 119.914 -0.210 0.000 2.760 245 V HA 0.651 4.769 4.120 -0.003 0.000 0.309 245 V C -1.275 174.803 176.094 -0.025 0.000 1.077 245 V CA -0.468 61.680 62.300 -0.253 0.000 0.910 245 V CB 1.809 33.117 31.823 -0.859 0.000 1.008 245 V HN 0.689 nan 8.190 nan 0.000 0.424 246 V N 5.101 125.025 119.914 0.016 0.000 2.539 246 V HA 0.543 4.661 4.120 -0.003 0.000 0.292 246 V C -0.560 175.483 176.094 -0.084 0.000 1.045 246 V CA -0.208 62.097 62.300 0.008 0.000 0.945 246 V CB 1.879 33.697 31.823 -0.008 0.000 0.993 246 V HN 1.029 nan 8.190 nan 0.000 0.464 247 D N 4.063 124.438 120.400 -0.043 0.000 2.389 247 D HA 0.307 4.946 4.640 -0.003 0.000 0.256 247 D C -1.104 175.188 176.300 -0.014 0.000 1.239 247 D CA -0.410 53.560 54.000 -0.049 0.000 0.925 247 D CB 1.349 42.116 40.800 -0.056 0.000 1.145 247 D HN 0.317 nan 8.370 nan 0.000 0.542 248 L N 4.843 126.065 121.223 -0.003 0.000 2.264 248 L HA 0.488 4.827 4.340 -0.003 0.000 0.287 248 L C -1.191 175.670 176.870 -0.015 0.000 1.039 248 L CA -0.610 54.233 54.840 0.004 0.000 0.829 248 L CB 1.247 43.319 42.059 0.022 0.000 1.211 248 L HN 0.259 nan 8.230 nan 0.000 0.427 249 V N 4.985 124.869 119.914 -0.051 0.000 2.498 249 V HA 0.501 4.620 4.120 -0.003 0.000 0.279 249 V C 0.147 176.180 176.094 -0.101 0.000 1.048 249 V CA -0.204 62.002 62.300 -0.157 0.000 0.967 249 V CB 0.818 32.528 31.823 -0.188 0.000 0.988 249 V HN 1.031 nan 8.190 nan 0.000 0.473 250 C N 4.249 123.469 119.300 -0.134 0.000 3.239 250 C HA 0.689 5.148 4.460 -0.003 0.000 0.329 250 C C -0.768 174.320 174.990 0.163 0.000 1.252 250 C CA -1.242 57.803 59.018 0.045 0.000 1.323 250 C CB 1.721 29.501 27.740 0.068 0.000 1.663 250 C HN 0.844 nan 8.230 nan 0.000 0.487 251 R N 1.237 121.897 120.500 0.266 0.000 2.428 251 R HA 0.806 5.145 4.340 -0.003 0.000 0.294 251 R C -0.948 175.482 176.300 0.218 0.000 1.000 251 R CA -0.508 55.779 56.100 0.312 0.000 0.960 251 R CB 1.331 31.787 30.300 0.259 0.000 1.076 251 R HN 0.779 nan 8.270 nan 0.000 0.475 252 L N 1.966 123.325 121.223 0.226 0.000 2.342 252 L HA 0.289 4.627 4.340 -0.003 0.000 0.271 252 L C 0.984 177.949 176.870 0.159 0.000 1.008 252 L CA -0.691 54.263 54.840 0.190 0.000 0.818 252 L CB 1.789 43.964 42.059 0.193 0.000 1.296 252 L HN 0.501 nan 8.230 nan 0.000 0.427 253 Q N 1.728 121.615 119.800 0.144 0.000 1.994 253 Q HA -0.007 4.331 4.340 -0.003 0.000 0.198 253 Q C -0.131 175.942 176.000 0.121 0.000 0.976 253 Q CA 1.569 57.439 55.803 0.112 0.000 0.828 253 Q CB 0.224 29.016 28.738 0.091 0.000 0.894 253 Q HN 0.509 nan 8.270 nan 0.000 0.432 254 K N 2.414 122.910 120.400 0.159 0.000 2.234 254 K HA 0.339 4.658 4.320 -0.003 0.000 0.282 254 K C -2.305 174.415 176.600 0.200 0.000 1.039 254 K CA -1.866 54.523 56.287 0.170 0.000 0.928 254 K CB 0.681 33.292 32.500 0.185 0.000 1.039 254 K HN 0.116 nan 8.250 nan 0.000 0.470 255 P HA 0.155 nan 4.420 nan 0.000 0.274 255 P C -1.061 176.332 177.300 0.154 0.000 1.237 255 P CA -0.395 62.793 63.100 0.147 0.000 0.793 255 P CB 1.113 32.877 31.700 0.108 0.000 0.977 256 A N 0.822 123.730 122.820 0.147 0.000 2.608 256 A HA 0.550 4.868 4.320 -0.003 0.000 0.292 256 A C -0.989 176.727 177.584 0.220 0.000 1.066 256 A CA -0.751 51.337 52.037 0.086 0.000 0.676 256 A CB 1.199 19.989 19.000 -0.350 0.000 1.277 256 A HN 0.335 nan 8.150 nan 0.000 0.413 257 K N 0.300 120.793 120.400 0.155 0.000 2.087 257 K HA 0.262 4.581 4.320 -0.003 0.000 0.255 257 K C 0.546 177.287 176.600 0.236 0.000 0.988 257 K CA -0.423 55.998 56.287 0.224 0.000 0.915 257 K CB 0.682 33.276 32.500 0.157 0.000 1.043 257 K HN 0.770 nan 8.250 nan 0.000 0.457 258 Y N 2.166 122.618 120.300 0.254 0.000 2.128 258 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 258 Y C 1.667 177.623 175.900 0.092 0.000 1.154 258 Y CA 2.115 60.340 58.100 0.208 0.000 1.149 258 Y CB 0.135 38.744 38.460 0.247 0.000 0.976 258 Y HN 0.710 nan 8.280 nan 0.000 0.505 259 E N 0.324 120.616 120.200 0.153 0.000 2.070 259 E HA -0.247 4.102 4.350 -0.003 0.000 0.197 259 E C 2.084 178.676 176.600 -0.013 0.000 1.004 259 E CA 2.115 58.561 56.400 0.076 0.000 0.805 259 E CB -0.248 29.523 29.700 0.118 0.000 0.744 259 E HN 0.629 nan 8.360 nan 0.000 0.451 260 E N -0.109 120.090 120.200 -0.001 0.000 2.047 260 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 260 E C 2.185 178.785 176.600 -0.001 0.000 0.987 260 E CA 1.183 57.599 56.400 0.025 0.000 0.799 260 E CB -0.058 29.698 29.700 0.094 0.000 0.752 260 E HN 0.051 nan 8.360 nan 0.000 0.449 261 V N 1.631 121.420 119.914 -0.209 0.000 2.252 261 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 261 V C 2.381 178.288 176.094 -0.311 0.000 1.056 261 V CA 2.042 64.130 62.300 -0.355 0.000 1.022 261 V CB -0.840 30.467 31.823 -0.859 0.000 0.641 261 V HN 0.353 nan 8.190 nan 0.000 0.445 262 A N -0.407 122.194 122.820 -0.366 0.000 1.908 262 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 262 A C 2.165 179.688 177.584 -0.102 0.000 1.181 262 A CA 2.246 54.170 52.037 -0.188 0.000 0.627 262 A CB -0.583 18.394 19.000 -0.038 0.000 0.818 262 A HN 0.480 nan 8.150 nan 0.000 0.445 263 L N -0.391 120.767 121.223 -0.107 0.000 2.156 263 L HA -0.061 4.278 4.340 -0.003 0.000 0.208 263 L C 2.167 178.938 176.870 -0.165 0.000 1.095 263 L CA 2.528 57.284 54.840 -0.140 0.000 0.770 263 L CB -0.463 41.554 42.059 -0.070 0.000 0.914 263 L HN 0.448 nan 8.230 nan 0.000 0.439 264 E N 0.039 120.168 120.200 -0.119 0.000 2.106 264 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 264 E C 2.033 178.534 176.600 -0.165 0.000 0.984 264 E CA 1.695 58.022 56.400 -0.122 0.000 0.806 264 E CB -0.372 29.290 29.700 -0.064 0.000 0.750 264 E HN 0.623 nan 8.360 nan 0.000 0.458 265 I N 0.313 120.750 120.570 -0.221 0.000 2.252 265 I HA -0.204 3.965 4.170 -0.003 0.000 0.245 265 I C 2.522 178.530 176.117 -0.182 0.000 1.102 265 I CA 1.145 62.307 61.300 -0.230 0.000 1.385 265 I CB -0.244 37.485 38.000 -0.451 0.000 1.064 265 I HN 0.085 nan 8.210 nan 0.000 0.414 266 K N 1.739 121.918 120.400 -0.368 0.000 2.057 266 K HA -0.209 4.110 4.320 -0.003 0.000 0.207 266 K C 2.082 178.517 176.600 -0.275 0.000 1.049 266 K CA 1.476 57.412 56.287 -0.583 0.000 0.931 266 K CB 0.046 31.964 32.500 -0.970 0.000 0.714 266 K HN 0.307 nan 8.250 nan 0.000 0.440 267 K N -0.148 120.127 120.400 -0.208 0.000 2.097 267 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 267 K C 2.173 178.715 176.600 -0.097 0.000 1.049 267 K CA 1.297 57.503 56.287 -0.134 0.000 0.933 267 K CB -0.247 32.181 32.500 -0.120 0.000 0.717 267 K HN 0.115 nan 8.250 nan 0.000 0.442 268 A N 1.983 124.745 122.820 -0.095 0.000 1.897 268 A HA 0.058 4.377 4.320 -0.003 0.000 0.215 268 A C 2.504 180.069 177.584 -0.031 0.000 1.181 268 A CA 1.451 53.451 52.037 -0.061 0.000 0.620 268 A CB -0.659 18.301 19.000 -0.066 0.000 0.821 268 A HN 0.370 nan 8.150 nan 0.000 0.443 269 A N -0.255 122.553 122.820 -0.019 0.000 1.969 269 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 269 A C 1.798 179.398 177.584 0.026 0.000 1.169 269 A CA 1.558 53.614 52.037 0.033 0.000 0.635 269 A CB -0.363 18.701 19.000 0.107 0.000 0.810 269 A HN 0.609 nan 8.150 nan 0.000 0.445 270 E N -0.915 119.280 120.200 -0.009 0.000 2.474 270 E HA 0.176 4.524 4.350 -0.003 0.000 0.194 270 E C 1.351 177.944 176.600 -0.011 0.000 1.041 270 E CA 0.173 56.570 56.400 -0.006 0.000 0.874 270 E CB 0.264 29.949 29.700 -0.026 0.000 0.914 270 E HN 0.582 nan 8.360 nan 0.000 0.498 271 G N 1.377 110.166 108.800 -0.018 0.000 3.345 271 G HA2 0.053 4.011 3.960 -0.003 0.000 0.202 271 G HA3 0.053 4.011 3.960 -0.003 0.000 0.202 271 G C -1.463 173.433 174.900 -0.007 0.000 1.740 271 G CA -0.294 44.795 45.100 -0.018 0.000 0.806 271 G HN -0.047 nan 8.290 nan 0.000 0.718 272 P HA 0.059 nan 4.420 nan 0.000 0.221 272 P C 1.325 178.635 177.300 0.016 0.000 1.150 272 P CA 0.826 63.928 63.100 0.004 0.000 0.800 272 P CB 0.221 31.918 31.700 -0.005 0.000 0.787 273 L N -0.845 120.383 121.223 0.008 0.000 2.653 273 L HA 0.187 4.525 4.340 -0.003 0.000 0.231 273 L C 1.229 178.108 176.870 0.015 0.000 1.153 273 L CA -0.368 54.479 54.840 0.012 0.000 0.933 273 L CB -0.317 41.746 42.059 0.007 0.000 1.175 273 L HN -0.104 nan 8.230 nan 0.000 0.473 274 K N 0.794 121.204 120.400 0.017 0.000 2.472 274 K HA 0.161 4.480 4.320 -0.003 0.000 0.280 274 K C 1.138 177.750 176.600 0.019 0.000 1.028 274 K CA 1.083 57.385 56.287 0.025 0.000 1.045 274 K CB 0.327 32.840 32.500 0.023 0.000 0.902 274 K HN 0.252 nan 8.250 nan 0.000 0.478 275 G N 3.539 112.357 108.800 0.030 0.000 2.232 275 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.226 275 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.226 275 G C 0.682 175.588 174.900 0.010 0.000 0.996 275 G CA 0.271 45.382 45.100 0.018 0.000 0.626 275 G HN 0.613 nan 8.290 nan 0.000 0.509 276 I N -0.566 120.009 120.570 0.009 0.000 3.345 276 I HA 0.425 4.593 4.170 -0.003 0.000 0.258 276 I C 0.688 176.823 176.117 0.030 0.000 1.134 276 I CA 0.031 61.330 61.300 -0.001 0.000 1.457 276 I CB 0.274 38.257 38.000 -0.028 0.000 1.425 276 I HN 0.150 nan 8.210 nan 0.000 0.461 277 L N 1.488 122.735 121.223 0.041 0.000 2.282 277 L HA 0.700 5.038 4.340 -0.003 0.000 0.288 277 L C 0.045 176.979 176.870 0.107 0.000 1.033 277 L CA -0.116 54.765 54.840 0.069 0.000 0.807 277 L CB 0.955 43.044 42.059 0.049 0.000 1.209 277 L HN 0.074 nan 8.230 nan 0.000 0.423 278 G N 3.276 112.167 108.800 0.151 0.000 2.601 278 G HA2 0.490 4.449 3.960 -0.003 0.000 0.317 278 G HA3 0.490 4.449 3.960 -0.003 0.000 0.317 278 G C -2.094 172.990 174.900 0.306 0.000 1.246 278 G CA -0.394 44.829 45.100 0.204 0.000 1.012 278 G HN 0.625 nan 8.290 nan 0.000 0.494 279 Y N -0.789 119.619 120.300 0.181 0.000 2.479 279 Y HA 0.618 5.167 4.550 -0.002 0.000 0.338 279 Y C -0.605 175.425 175.900 0.216 0.000 1.055 279 Y CA -0.666 57.573 58.100 0.231 0.000 1.023 279 Y CB 2.459 41.026 38.460 0.179 0.000 1.287 279 Y HN 0.788 nan 8.280 nan 0.000 0.447 280 T N 3.985 118.343 114.554 -0.326 0.000 2.894 280 T HA 0.359 4.707 4.350 -0.003 0.000 0.309 280 T C -0.657 173.819 174.700 -0.373 0.000 1.208 280 T CA -0.485 61.502 62.100 -0.189 0.000 1.016 280 T CB 1.587 70.492 68.868 0.063 0.000 1.192 280 T HN 0.840 nan 8.240 nan 0.000 0.491 281 E N 1.420 121.543 120.200 -0.130 0.000 2.603 281 E HA 0.183 4.532 4.350 -0.003 0.000 0.211 281 E C -0.709 175.893 176.600 0.004 0.000 0.995 281 E CA -0.378 55.993 56.400 -0.048 0.000 0.990 281 E CB 0.538 30.279 29.700 0.067 0.000 1.036 281 E HN 0.501 nan 8.360 nan 0.000 0.475 282 D N 1.697 122.100 120.400 0.004 0.000 2.329 282 D HA 0.048 4.687 4.640 -0.003 0.000 0.246 282 D C 0.141 176.446 176.300 0.008 0.000 1.111 282 D CA 0.053 54.054 54.000 0.003 0.000 0.941 282 D CB 0.755 41.544 40.800 -0.019 0.000 1.169 282 D HN -0.034 nan 8.370 nan 0.000 0.441 283 E N 0.787 120.985 120.200 -0.004 0.000 2.110 283 E HA 0.159 4.507 4.350 -0.003 0.000 0.300 283 E C -0.077 176.511 176.600 -0.020 0.000 1.278 283 E CA -0.331 56.073 56.400 0.006 0.000 1.365 283 E CB 0.152 29.853 29.700 0.002 0.000 1.283 283 E HN 0.223 nan 8.360 nan 0.000 0.490 284 V N -0.535 119.370 119.914 -0.013 0.000 2.953 284 V HA 0.512 4.631 4.120 -0.003 0.000 0.304 284 V C 0.500 176.511 176.094 -0.139 0.000 1.073 284 V CA -0.759 61.458 62.300 -0.139 0.000 1.064 284 V CB 1.230 32.934 31.823 -0.198 0.000 1.047 284 V HN 0.159 nan 8.190 nan 0.000 0.478 285 V N 0.026 119.749 119.914 -0.319 0.000 3.158 285 V HA 0.649 4.767 4.120 -0.003 0.000 0.311 285 V C 1.337 177.073 176.094 -0.598 0.000 1.181 285 V CA 0.091 62.204 62.300 -0.312 0.000 1.054 285 V CB 1.014 32.759 31.823 -0.130 0.000 1.085 285 V HN 1.304 nan 8.190 nan 0.000 0.446 286 S N -0.450 114.981 115.700 -0.447 0.000 2.374 286 S HA -0.233 4.235 4.470 -0.003 0.000 0.227 286 S C 1.542 176.018 174.600 -0.207 0.000 1.037 286 S CA 1.834 59.834 58.200 -0.332 0.000 1.024 286 S CB -0.726 62.523 63.200 0.082 0.000 0.861 286 S HN 0.841 nan 8.310 nan 0.000 0.456 287 Q N 1.210 120.898 119.800 -0.186 0.000 2.439 287 Q HA -0.048 4.291 4.340 -0.003 0.000 0.211 287 Q C 1.070 176.924 176.000 -0.242 0.000 0.978 287 Q CA 1.014 56.718 55.803 -0.166 0.000 0.897 287 Q CB -0.542 28.113 28.738 -0.137 0.000 0.956 287 Q HN 0.677 nan 8.270 nan 0.000 0.483 288 D N -0.891 119.260 120.400 -0.414 0.000 2.347 288 D HA -0.050 4.589 4.640 -0.003 0.000 0.215 288 D C 0.495 176.341 176.300 -0.758 0.000 0.976 288 D CA 0.511 54.145 54.000 -0.611 0.000 0.884 288 D CB 0.022 40.329 40.800 -0.823 0.000 0.915 288 D HN 0.257 nan 8.370 nan 0.000 0.526 289 F N 0.225 120.048 119.950 -0.211 0.000 2.654 289 F HA 0.148 4.673 4.527 -0.003 0.000 0.303 289 F C 0.651 176.440 175.800 -0.019 0.000 1.099 289 F CA -0.437 57.504 58.000 -0.100 0.000 1.270 289 F CB 0.250 39.190 39.000 -0.100 0.000 1.024 289 F HN -0.351 nan 8.300 nan 0.000 0.548 290 V N 1.363 121.305 119.914 0.047 0.000 2.458 290 V HA -0.100 4.019 4.120 -0.003 0.000 0.287 290 V C 0.704 176.871 176.094 0.122 0.000 1.009 290 V CA 0.898 63.228 62.300 0.051 0.000 1.091 290 V CB -0.516 31.270 31.823 -0.061 0.000 0.960 290 V HN 0.661 nan 8.190 nan 0.000 0.476 291 H N 1.199 120.294 119.070 0.041 0.000 3.049 291 H HA -0.150 4.405 4.556 -0.003 0.000 0.250 291 H C 0.412 175.747 175.328 0.013 0.000 1.219 291 H CA 0.975 56.910 56.048 -0.189 0.000 1.117 291 H CB -1.012 28.547 29.762 -0.338 0.000 1.251 291 H HN 0.799 nan 8.280 nan 0.000 0.338 292 D N 0.382 120.923 120.400 0.234 0.000 2.312 292 D HA 0.066 4.705 4.640 -0.003 0.000 0.252 292 D C 1.086 177.614 176.300 0.380 0.000 1.150 292 D CA 0.170 54.345 54.000 0.292 0.000 0.870 292 D CB 0.511 41.525 40.800 0.357 0.000 1.153 292 D HN 0.598 nan 8.370 nan 0.000 0.457 293 N N 2.983 121.883 118.700 0.333 0.000 2.336 293 N HA -0.024 4.715 4.740 -0.003 0.000 0.189 293 N C 0.140 175.710 175.510 0.099 0.000 1.113 293 N CA -0.082 53.098 53.050 0.216 0.000 0.858 293 N CB 0.058 38.624 38.487 0.131 0.000 0.970 293 N HN 0.212 nan 8.380 nan 0.000 0.471 294 R N -0.262 120.323 120.500 0.141 0.000 2.531 294 R HA 0.285 4.624 4.340 -0.003 0.000 0.273 294 R C 0.697 177.060 176.300 0.104 0.000 1.070 294 R CA -0.233 55.928 56.100 0.102 0.000 1.112 294 R CB 0.674 31.048 30.300 0.123 0.000 1.049 294 R HN 0.038 nan 8.270 nan 0.000 0.508 295 S N -0.115 115.623 115.700 0.062 0.000 2.406 295 S HA -0.049 4.420 4.470 -0.003 0.000 0.228 295 S C 0.502 175.144 174.600 0.070 0.000 1.020 295 S CA 0.816 59.051 58.200 0.059 0.000 0.965 295 S CB 0.196 63.399 63.200 0.005 0.000 0.798 295 S HN 0.546 nan 8.310 nan 0.000 0.488 296 S N -0.088 115.655 115.700 0.072 0.000 2.592 296 S HA 0.585 5.054 4.470 -0.003 0.000 0.275 296 S C -1.861 172.794 174.600 0.092 0.000 1.169 296 S CA -0.675 57.564 58.200 0.066 0.000 0.958 296 S CB 0.545 63.761 63.200 0.026 0.000 1.095 296 S HN 0.107 nan 8.310 nan 0.000 0.471 297 I N 4.874 125.486 120.570 0.069 0.000 2.448 297 I HA 0.409 4.577 4.170 -0.003 0.000 0.281 297 I C -0.440 175.755 176.117 0.131 0.000 1.027 297 I CA -0.379 60.970 61.300 0.082 0.000 1.111 297 I CB 1.172 39.143 38.000 -0.049 0.000 1.236 297 I HN 0.618 nan 8.210 nan 0.000 0.452 298 F N 5.848 125.824 119.950 0.044 0.000 2.538 298 F HA 0.224 4.750 4.527 -0.002 0.000 0.371 298 F C 0.519 176.310 175.800 -0.016 0.000 1.087 298 F CA 0.076 58.086 58.000 0.017 0.000 1.250 298 F CB 0.421 39.456 39.000 0.058 0.000 1.110 298 F HN 0.460 nan 8.300 nan 0.000 0.570 299 D N 7.653 127.647 120.400 -0.677 0.000 2.454 299 D HA 0.054 4.693 4.640 -0.003 0.000 0.225 299 D C 0.908 176.746 176.300 -0.770 0.000 1.081 299 D CA -0.309 53.426 54.000 -0.442 0.000 0.864 299 D CB 0.909 41.689 40.800 -0.034 0.000 1.040 299 D HN 0.697 nan 8.370 nan 0.000 0.517 300 M N 3.848 123.102 119.600 -0.577 0.000 2.132 300 M HA -0.102 4.377 4.480 -0.003 0.000 0.263 300 M C 0.972 177.302 176.300 0.051 0.000 1.065 300 M CA 1.492 56.657 55.300 -0.225 0.000 1.122 300 M CB 0.005 32.592 32.600 -0.021 0.000 1.365 300 M HN 0.255 nan 8.290 nan 0.000 0.411 301 K N -0.306 120.092 120.400 -0.004 0.000 2.366 301 K HA 0.057 4.375 4.320 -0.003 0.000 0.198 301 K C 1.760 178.349 176.600 -0.017 0.000 1.044 301 K CA 0.827 57.130 56.287 0.027 0.000 0.973 301 K CB -0.029 32.486 32.500 0.026 0.000 0.767 301 K HN 0.393 nan 8.250 nan 0.000 0.475 302 A N 1.274 124.066 122.820 -0.047 0.000 2.123 302 A HA 0.113 4.431 4.320 -0.003 0.000 0.214 302 A C 1.173 178.706 177.584 -0.085 0.000 1.152 302 A CA 0.759 52.763 52.037 -0.056 0.000 0.728 302 A CB -0.061 18.909 19.000 -0.050 0.000 0.814 302 A HN 0.294 nan 8.150 nan 0.000 0.464 303 G N -1.001 107.759 108.800 -0.067 0.000 2.552 303 G HA2 0.643 4.601 3.960 -0.003 0.000 0.318 303 G HA3 0.643 4.601 3.960 -0.003 0.000 0.318 303 G C -0.525 174.208 174.900 -0.277 0.000 1.240 303 G CA -0.087 44.998 45.100 -0.026 0.000 1.002 303 G HN 0.976 nan 8.290 nan 0.000 0.493 304 L N -3.736 117.315 121.223 -0.288 0.000 2.999 304 L HA 0.862 5.200 4.340 -0.003 0.000 0.274 304 L C -1.010 175.766 176.870 -0.156 0.000 1.044 304 L CA -1.384 53.129 54.840 -0.546 0.000 0.943 304 L CB 1.343 43.211 42.059 -0.318 0.000 1.522 304 L HN 0.940 nan 8.230 nan 0.000 0.400 305 A N 0.420 123.155 122.820 -0.143 0.000 2.340 305 A HA 0.701 5.019 4.320 -0.003 0.000 0.331 305 A C -0.020 177.461 177.584 -0.173 0.000 1.140 305 A CA -0.474 51.466 52.037 -0.162 0.000 0.801 305 A CB 1.744 20.655 19.000 -0.148 0.000 1.234 305 A HN 0.839 nan 8.150 nan 0.000 0.469 306 L N 1.362 122.476 121.223 -0.182 0.000 2.200 306 L HA 0.239 4.577 4.340 -0.003 0.000 0.200 306 L C 0.658 177.479 176.870 -0.083 0.000 1.072 306 L CA 1.948 56.755 54.840 -0.057 0.000 0.787 306 L CB -0.369 41.757 42.059 0.112 0.000 0.957 306 L HN 0.966 nan 8.230 nan 0.000 0.459 307 N N -3.405 115.206 118.700 -0.148 0.000 3.343 307 N HA 0.206 4.945 4.740 -0.003 0.000 0.330 307 N C -0.148 175.204 175.510 -0.263 0.000 1.560 307 N CA -0.316 52.650 53.050 -0.139 0.000 0.752 307 N CB -0.222 38.219 38.487 -0.077 0.000 1.863 307 N HN -0.204 nan 8.380 nan 0.000 0.636 308 D N -1.392 118.936 120.400 -0.121 0.000 2.363 308 D HA 0.041 4.680 4.640 -0.003 0.000 0.220 308 D C -0.132 176.173 176.300 0.008 0.000 0.994 308 D CA 0.890 54.870 54.000 -0.033 0.000 0.890 308 D CB -0.440 40.395 40.800 0.057 0.000 0.906 308 D HN 0.525 nan 8.370 nan 0.000 0.530 309 N N -1.023 117.632 118.700 -0.075 0.000 2.159 309 N HA 0.104 4.842 4.740 -0.003 0.000 0.217 309 N C -0.836 174.750 175.510 0.127 0.000 1.223 309 N CA -0.198 52.904 53.050 0.086 0.000 0.896 309 N CB 0.982 39.518 38.487 0.081 0.000 1.064 309 N HN -0.094 nan 8.380 nan 0.000 0.518 310 F N 0.994 120.668 119.950 -0.459 0.000 2.671 310 F HA 0.472 4.997 4.527 -0.003 0.000 0.332 310 F C -1.671 173.804 175.800 -0.542 0.000 1.189 310 F CA -1.322 56.494 58.000 -0.308 0.000 0.988 310 F CB 0.529 39.413 39.000 -0.194 0.000 1.258 310 F HN -0.239 nan 8.300 nan 0.000 0.471 311 F N 3.487 123.281 119.950 -0.260 0.000 2.577 311 F HA 0.511 5.036 4.527 -0.003 0.000 0.318 311 F C -0.498 175.164 175.800 -0.230 0.000 1.065 311 F CA -1.071 56.839 58.000 -0.150 0.000 0.929 311 F CB 2.206 41.197 39.000 -0.015 0.000 1.237 311 F HN 0.225 nan 8.300 nan 0.000 0.468 312 K N 3.235 123.688 120.400 0.088 0.000 2.339 312 K HA 0.673 4.991 4.320 -0.003 0.000 0.264 312 K C -1.858 174.848 176.600 0.176 0.000 0.986 312 K CA -0.308 55.999 56.287 0.034 0.000 0.866 312 K CB 0.697 33.169 32.500 -0.047 0.000 1.103 312 K HN 0.670 nan 8.250 nan 0.000 0.441 313 L N 4.641 125.962 121.223 0.164 0.000 2.313 313 L HA 0.528 4.866 4.340 -0.003 0.000 0.283 313 L C -0.783 176.159 176.870 0.121 0.000 1.013 313 L CA -1.314 53.694 54.840 0.280 0.000 0.816 313 L CB 1.854 44.091 42.059 0.296 0.000 1.236 313 L HN 0.318 nan 8.230 nan 0.000 0.419 314 V N 1.796 121.702 119.914 -0.014 0.000 2.513 314 V HA 0.595 4.713 4.120 -0.003 0.000 0.299 314 V C -0.174 175.769 176.094 -0.252 0.000 1.035 314 V CA -0.365 61.811 62.300 -0.207 0.000 0.889 314 V CB 1.832 33.467 31.823 -0.313 0.000 0.988 314 V HN 0.792 nan 8.190 nan 0.000 0.440 315 S N 3.303 118.854 115.700 -0.248 0.000 2.572 315 S HA 0.656 5.124 4.470 -0.003 0.000 0.274 315 S C -1.615 172.856 174.600 -0.216 0.000 1.150 315 S CA -0.579 57.533 58.200 -0.148 0.000 0.944 315 S CB 0.868 64.096 63.200 0.047 0.000 1.071 315 S HN 0.552 nan 8.310 nan 0.000 0.479 316 W N 3.748 124.950 121.300 -0.163 0.000 2.436 316 W HA 0.663 5.321 4.660 -0.003 0.000 0.347 316 W C -0.623 175.878 176.519 -0.029 0.000 1.136 316 W CA -0.383 56.825 57.345 -0.228 0.000 1.286 316 W CB 0.902 29.861 29.460 -0.835 0.000 1.253 316 W HN 0.656 nan 8.180 nan 0.000 0.617 317 Y N -0.546 119.807 120.300 0.087 0.000 2.390 317 Y HA 0.258 4.807 4.550 -0.002 0.000 0.324 317 Y C -0.979 174.998 175.900 0.128 0.000 1.151 317 Y CA -2.330 55.814 58.100 0.074 0.000 1.053 317 Y CB 0.358 38.850 38.460 0.054 0.000 1.277 317 Y HN 0.334 nan 8.280 nan 0.000 0.432 318 D N 3.974 124.494 120.400 0.199 0.000 2.348 318 D HA -0.006 4.632 4.640 -0.003 0.000 0.259 318 D C 0.763 177.187 176.300 0.207 0.000 1.296 318 D CA 0.307 54.417 54.000 0.183 0.000 0.931 318 D CB 0.503 41.489 40.800 0.309 0.000 1.067 318 D HN 0.809 nan 8.370 nan 0.000 0.503 319 N N 3.159 121.887 118.700 0.046 0.000 2.520 319 N HA -0.156 4.583 4.740 -0.003 0.000 0.185 319 N C 0.711 176.356 175.510 0.224 0.000 1.068 319 N CA 0.724 53.864 53.050 0.149 0.000 0.911 319 N CB 0.175 38.623 38.487 -0.065 0.000 0.961 319 N HN 0.569 nan 8.380 nan 0.000 0.446 320 E N -0.287 120.067 120.200 0.258 0.000 2.110 320 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 320 E C 1.494 178.285 176.600 0.318 0.000 0.950 320 E CA 0.025 56.605 56.400 0.301 0.000 0.840 320 E CB -0.137 29.800 29.700 0.395 0.000 0.809 320 E HN 0.346 nan 8.360 nan 0.000 0.465 321 W N 1.529 122.891 121.300 0.104 0.000 2.443 321 W HA -0.010 4.648 4.660 -0.002 0.000 0.296 321 W C 2.009 178.531 176.519 0.005 0.000 1.202 321 W CA 1.437 58.760 57.345 -0.037 0.000 1.312 321 W CB 0.032 29.422 29.460 -0.116 0.000 1.120 321 W HN 0.103 nan 8.180 nan 0.000 0.536 322 G N -0.299 108.601 108.800 0.167 0.000 2.421 322 G HA2 -0.391 3.568 3.960 -0.003 0.000 0.216 322 G HA3 -0.391 3.568 3.960 -0.003 0.000 0.216 322 G C 1.248 176.151 174.900 0.005 0.000 1.171 322 G CA 1.183 46.326 45.100 0.073 0.000 0.775 322 G HN 0.367 nan 8.290 nan 0.000 0.543 323 Y N 1.986 122.283 120.300 -0.004 0.000 2.145 323 Y HA -0.136 4.413 4.550 -0.002 0.000 0.286 323 Y C 3.176 179.014 175.900 -0.103 0.000 1.145 323 Y CA 1.877 59.964 58.100 -0.021 0.000 1.148 323 Y CB -0.243 38.248 38.460 0.051 0.000 0.981 323 Y HN 0.228 nan 8.280 nan 0.000 0.507 324 S N 0.566 116.227 115.700 -0.065 0.000 2.370 324 S HA -0.223 4.246 4.470 -0.003 0.000 0.226 324 S C 1.767 176.138 174.600 -0.382 0.000 1.033 324 S CA 1.443 59.512 58.200 -0.217 0.000 1.011 324 S CB -0.448 62.597 63.200 -0.259 0.000 0.852 324 S HN 0.575 nan 8.310 nan 0.000 0.457 325 N N 0.789 119.195 118.700 -0.490 0.000 2.188 325 N HA -0.022 4.717 4.740 -0.003 0.000 0.184 325 N C 1.784 177.098 175.510 -0.327 0.000 1.018 325 N CA 0.682 53.468 53.050 -0.440 0.000 0.858 325 N CB -0.137 38.069 38.487 -0.468 0.000 0.989 325 N HN 0.220 nan 8.380 nan 0.000 0.426 326 R N 1.039 121.339 120.500 -0.332 0.000 2.081 326 R HA -0.018 4.321 4.340 -0.003 0.000 0.235 326 R C 2.308 178.391 176.300 -0.362 0.000 1.131 326 R CA 0.463 56.363 56.100 -0.333 0.000 0.960 326 R CB -1.179 28.909 30.300 -0.353 0.000 0.856 326 R HN 0.094 nan 8.270 nan 0.000 0.436 327 V N 1.896 121.548 119.914 -0.436 0.000 2.282 327 V HA -0.260 3.858 4.120 -0.003 0.000 0.249 327 V C 2.536 178.485 176.094 -0.240 0.000 1.057 327 V CA 1.739 63.835 62.300 -0.341 0.000 1.032 327 V CB -0.525 31.125 31.823 -0.288 0.000 0.645 327 V HN 0.217 nan 8.190 nan 0.000 0.447 328 L N -0.418 120.666 121.223 -0.230 0.000 2.017 328 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 328 L C 2.431 179.195 176.870 -0.177 0.000 1.073 328 L CA 1.702 56.430 54.840 -0.186 0.000 0.745 328 L CB -0.877 41.070 42.059 -0.186 0.000 0.894 328 L HN 0.335 nan 8.230 nan 0.000 0.432 329 D N 0.106 120.386 120.400 -0.201 0.000 2.123 329 D HA -0.198 4.440 4.640 -0.003 0.000 0.196 329 D C 2.081 178.271 176.300 -0.183 0.000 0.992 329 D CA 1.163 55.048 54.000 -0.191 0.000 0.833 329 D CB -0.143 40.519 40.800 -0.231 0.000 0.954 329 D HN 0.132 nan 8.370 nan 0.000 0.455 330 L N 0.897 121.991 121.223 -0.214 0.000 2.027 330 L HA -0.052 4.287 4.340 -0.003 0.000 0.206 330 L C 2.202 178.962 176.870 -0.183 0.000 1.074 330 L CA 1.748 56.461 54.840 -0.213 0.000 0.745 330 L CB -0.872 41.055 42.059 -0.219 0.000 0.898 330 L HN -0.022 nan 8.230 nan 0.000 0.433 331 A N -1.044 121.672 122.820 -0.172 0.000 1.892 331 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 331 A C 2.286 179.790 177.584 -0.133 0.000 1.188 331 A CA 2.369 54.313 52.037 -0.154 0.000 0.631 331 A CB -1.258 17.659 19.000 -0.139 0.000 0.822 331 A HN 0.312 nan 8.150 nan 0.000 0.447 332 V N -0.209 119.638 119.914 -0.113 0.000 2.295 332 V HA -0.291 3.828 4.120 -0.003 0.000 0.246 332 V C 2.540 178.583 176.094 -0.085 0.000 1.049 332 V CA 2.247 64.493 62.300 -0.090 0.000 1.024 332 V CB -0.999 30.777 31.823 -0.078 0.000 0.648 332 V HN 0.803 nan 8.190 nan 0.000 0.447 333 H N 0.921 119.884 119.070 -0.177 0.000 2.293 333 H HA -0.153 4.402 4.556 -0.003 0.000 0.300 333 H C 2.315 177.515 175.328 -0.214 0.000 1.082 333 H CA 2.451 58.393 56.048 -0.177 0.000 1.308 333 H CB -0.018 29.627 29.762 -0.195 0.000 1.375 333 H HN 0.549 nan 8.280 nan 0.000 0.495 334 I N -0.740 119.648 120.570 -0.303 0.000 2.756 334 I HA -0.095 4.073 4.170 -0.003 0.000 0.262 334 I C 1.666 177.684 176.117 -0.165 0.000 1.225 334 I CA 1.416 62.460 61.300 -0.426 0.000 1.472 334 I CB -0.302 37.328 38.000 -0.616 0.000 1.094 334 I HN 0.023 nan 8.210 nan 0.000 0.454 335 T N 0.750 115.215 114.554 -0.148 0.000 2.976 335 T HA 0.015 4.363 4.350 -0.003 0.000 0.257 335 T C 1.230 175.879 174.700 -0.086 0.000 1.051 335 T CA 1.123 63.169 62.100 -0.089 0.000 1.141 335 T CB -0.378 68.441 68.868 -0.081 0.000 0.881 335 T HN 0.676 nan 8.240 nan 0.000 0.461 336 T N 0.000 114.481 114.554 -0.122 0.000 3.816 336 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 336 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 336 T CB 0.000 68.804 68.868 -0.106 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658