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 1s7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASCT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVCTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 I N 1.525 122.070 120.570 -0.041 0.000 2.396 3 I HA 0.361 4.531 4.170 0.000 0.000 0.289 3 I C 0.109 176.197 176.117 -0.048 0.000 1.056 3 I CA -0.633 60.638 61.300 -0.048 0.000 1.365 3 I CB 0.739 38.703 38.000 -0.061 0.000 1.407 3 I HN 0.412 nan 8.210 nan 0.000 0.509 4 K N 5.582 125.957 120.400 -0.043 0.000 2.285 4 K HA 0.438 4.758 4.320 0.000 0.000 0.286 4 K C -0.814 175.749 176.600 -0.062 0.000 1.072 4 K CA -0.166 56.101 56.287 -0.034 0.000 0.913 4 K CB 1.040 33.535 32.500 -0.009 0.000 1.067 4 K HN 0.296 nan 8.250 nan 0.000 0.479 5 V N 1.964 121.840 119.914 -0.062 0.000 2.628 5 V HA 0.700 4.820 4.120 0.000 0.000 0.306 5 V C 0.378 176.421 176.094 -0.085 0.000 1.045 5 V CA -1.021 61.215 62.300 -0.107 0.000 0.905 5 V CB 2.115 33.881 31.823 -0.095 0.000 0.997 5 V HN 0.809 nan 8.190 nan 0.000 0.436 6 G N 3.515 112.170 108.800 -0.242 0.000 2.452 6 G HA2 0.764 4.724 3.960 0.000 0.000 0.324 6 G HA3 0.764 4.724 3.960 0.000 0.000 0.324 6 G C -1.088 173.691 174.900 -0.202 0.000 1.214 6 G CA -0.574 44.392 45.100 -0.222 0.000 0.947 6 G HN 0.596 nan 8.290 nan 0.000 0.478 7 I N 1.578 122.211 120.570 0.106 0.000 2.362 7 I HA 0.222 4.392 4.170 0.000 0.000 0.289 7 I C -0.647 175.645 176.117 0.291 0.000 0.994 7 I CA -0.897 60.498 61.300 0.158 0.000 1.158 7 I CB 2.115 40.270 38.000 0.257 0.000 1.315 7 I HN 0.320 nan 8.210 nan 0.000 0.451 8 N N 4.946 123.805 118.700 0.265 0.000 2.501 8 N HA 0.617 5.357 4.740 0.000 0.000 0.245 8 N C -0.404 175.290 175.510 0.307 0.000 0.974 8 N CA 0.082 53.362 53.050 0.384 0.000 0.941 8 N CB 1.258 40.059 38.487 0.523 0.000 1.122 8 N HN 0.866 nan 8.380 nan 0.000 0.507 9 G N 2.730 111.703 108.800 0.288 0.000 3.448 9 G HA2 -0.150 3.810 3.960 0.000 0.000 0.685 9 G HA3 -0.150 3.810 3.960 0.000 0.000 0.685 9 G C -0.938 174.148 174.900 0.310 0.000 1.151 9 G CA -0.838 44.411 45.100 0.249 0.000 1.023 9 G HN 0.437 nan 8.290 nan 0.000 0.499 10 F N 3.816 123.802 119.950 0.060 0.000 2.987 10 F HA 0.531 5.058 4.527 0.000 0.000 0.302 10 F C 1.237 177.040 175.800 0.005 0.000 1.221 10 F CA -0.251 57.760 58.000 0.018 0.000 1.307 10 F CB 0.082 39.061 39.000 -0.035 0.000 1.108 10 F HN 0.689 nan 8.300 nan 0.000 0.521 11 G N 0.712 109.532 108.800 0.032 0.000 2.504 11 G HA2 0.122 4.082 3.960 0.000 0.000 0.257 11 G HA3 0.122 4.082 3.960 0.000 0.000 0.257 11 G C 1.146 175.988 174.900 -0.096 0.000 1.451 11 G CA -0.339 44.747 45.100 -0.023 0.000 1.059 11 G HN 0.113 nan 8.290 nan 0.000 0.550 12 R N -0.821 119.658 120.500 -0.036 0.000 2.080 12 R HA -0.041 4.299 4.340 0.000 0.000 0.236 12 R C 2.545 178.845 176.300 0.000 0.000 1.137 12 R CA 1.049 57.136 56.100 -0.022 0.000 0.943 12 R CB -1.082 29.238 30.300 0.033 0.000 0.846 12 R HN 0.577 nan 8.270 nan 0.000 0.431 13 I N -0.029 120.573 120.570 0.054 0.000 2.179 13 I HA -0.191 3.979 4.170 0.000 0.000 0.242 13 I C 2.520 178.687 176.117 0.083 0.000 1.088 13 I CA 1.628 62.993 61.300 0.108 0.000 1.357 13 I CB -0.868 37.235 38.000 0.172 0.000 1.051 13 I HN 0.259 nan 8.210 nan 0.000 0.409 14 G N 0.878 109.718 108.800 0.066 0.000 2.440 14 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 14 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 14 G C 1.826 176.738 174.900 0.021 0.000 1.154 14 G CA 0.494 45.664 45.100 0.116 0.000 0.767 14 G HN 0.307 nan 8.290 nan 0.000 0.552 15 R N -0.354 119.948 120.500 -0.329 0.000 2.115 15 R HA 0.068 4.408 4.340 0.000 0.000 0.226 15 R C 2.344 178.600 176.300 -0.073 0.000 1.100 15 R CA 0.645 56.440 56.100 -0.508 0.000 0.980 15 R CB -0.195 29.648 30.300 -0.762 0.000 0.875 15 R HN 0.310 nan 8.270 nan 0.000 0.445 16 I N 0.802 121.358 120.570 -0.023 0.000 2.584 16 I HA -0.138 4.032 4.170 0.000 0.000 0.255 16 I C 2.492 178.646 176.117 0.061 0.000 1.145 16 I CA 0.933 62.241 61.300 0.013 0.000 1.462 16 I CB -1.010 36.981 38.000 -0.014 0.000 1.102 16 I HN -0.025 nan 8.210 nan 0.000 0.433 17 V N -1.189 118.780 119.914 0.092 0.000 2.427 17 V HA -0.232 3.888 4.120 0.000 0.000 0.248 17 V C 2.485 178.647 176.094 0.112 0.000 1.051 17 V CA 1.207 63.557 62.300 0.082 0.000 1.048 17 V CB -1.444 30.430 31.823 0.084 0.000 0.666 17 V HN 0.217 nan 8.190 nan 0.000 0.456 18 F N 1.718 121.711 119.950 0.072 0.000 2.069 18 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 18 F C 2.731 178.599 175.800 0.114 0.000 1.113 18 F CA 2.234 60.303 58.000 0.115 0.000 1.214 18 F CB -0.293 38.832 39.000 0.208 0.000 0.978 18 F HN -0.041 nan 8.300 nan 0.000 0.474 19 R N 0.058 120.766 120.500 0.348 0.000 2.083 19 R HA -0.171 4.169 4.340 0.000 0.000 0.237 19 R C 2.405 178.768 176.300 0.105 0.000 1.137 19 R CA 1.394 57.678 56.100 0.305 0.000 0.951 19 R CB -1.013 29.436 30.300 0.249 0.000 0.851 19 R HN 0.414 nan 8.270 nan 0.000 0.434 20 A N 1.020 123.864 122.820 0.039 0.000 1.972 20 A HA -0.075 4.245 4.320 0.000 0.000 0.219 20 A C 2.309 179.869 177.584 -0.040 0.000 1.169 20 A CA 1.553 53.585 52.037 -0.009 0.000 0.635 20 A CB -0.447 18.544 19.000 -0.014 0.000 0.810 20 A HN 0.414 nan 8.150 nan 0.000 0.446 21 A N -0.948 121.826 122.820 -0.077 0.000 2.019 21 A HA -0.148 4.172 4.320 0.000 0.000 0.219 21 A C 1.966 179.467 177.584 -0.139 0.000 1.164 21 A CA 1.489 53.450 52.037 -0.127 0.000 0.644 21 A CB -0.392 18.490 19.000 -0.197 0.000 0.805 21 A HN 0.474 nan 8.150 nan 0.000 0.449 22 Q N -0.006 119.712 119.800 -0.137 0.000 2.297 22 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 22 Q C 1.438 177.402 176.000 -0.059 0.000 0.981 22 Q CA 1.576 57.327 55.803 -0.087 0.000 0.876 22 Q CB -0.295 28.451 28.738 0.015 0.000 0.921 22 Q HN 0.629 nan 8.270 nan 0.000 0.446 23 K N -0.163 120.204 120.400 -0.054 0.000 2.314 23 K HA 0.059 4.379 4.320 0.000 0.000 0.198 23 K C 0.612 177.186 176.600 -0.043 0.000 1.045 23 K CA 0.176 56.435 56.287 -0.046 0.000 0.988 23 K CB 0.299 32.775 32.500 -0.040 0.000 0.783 23 K HN 0.036 nan 8.250 nan 0.000 0.484 24 R N 0.502 120.972 120.500 -0.050 0.000 2.738 24 R HA 0.074 4.414 4.340 0.000 0.000 0.268 24 R C 0.904 177.178 176.300 -0.043 0.000 1.062 24 R CA 0.529 56.602 56.100 -0.045 0.000 1.158 24 R CB 0.598 30.867 30.300 -0.053 0.000 1.046 24 R HN 0.211 nan 8.270 nan 0.000 0.493 25 S N -1.299 114.380 115.700 -0.035 0.000 2.559 25 S HA -0.040 4.430 4.470 0.000 0.000 0.226 25 S C 0.714 175.295 174.600 -0.032 0.000 1.030 25 S CA 0.031 58.212 58.200 -0.031 0.000 0.956 25 S CB 0.238 63.423 63.200 -0.025 0.000 0.900 25 S HN 0.652 nan 8.310 nan 0.000 0.510 26 D N 1.376 121.755 120.400 -0.034 0.000 2.346 26 D HA 0.244 4.884 4.640 0.000 0.000 0.206 26 D C 0.513 176.788 176.300 -0.042 0.000 1.001 26 D CA 0.014 53.993 54.000 -0.035 0.000 0.871 26 D CB 0.024 40.804 40.800 -0.032 0.000 0.943 26 D HN 0.478 nan 8.370 nan 0.000 0.518 27 I N -0.082 120.458 120.570 -0.049 0.000 2.785 27 I HA 0.401 4.571 4.170 0.000 0.000 0.302 27 I C -0.612 175.465 176.117 -0.067 0.000 1.069 27 I CA -0.915 60.349 61.300 -0.059 0.000 1.045 27 I CB 2.567 40.528 38.000 -0.066 0.000 1.236 27 I HN -0.271 nan 8.210 nan 0.000 0.429 28 E N 4.954 125.115 120.200 -0.065 0.000 2.278 28 E HA 0.400 4.750 4.350 0.000 0.000 0.272 28 E C -1.361 175.203 176.600 -0.059 0.000 0.890 28 E CA -0.734 55.626 56.400 -0.068 0.000 0.770 28 E CB 2.677 32.353 29.700 -0.040 0.000 1.212 28 E HN 0.293 nan 8.360 nan 0.000 0.415 29 I N 3.860 124.377 120.570 -0.087 0.000 2.396 29 I HA 0.021 4.191 4.170 0.000 0.000 0.289 29 I C 1.329 177.482 176.117 0.061 0.000 1.056 29 I CA 0.118 61.411 61.300 -0.012 0.000 1.365 29 I CB 0.664 38.642 38.000 -0.037 0.000 1.407 29 I HN 0.478 nan 8.210 nan 0.000 0.509 30 V N 2.991 122.957 119.914 0.086 0.000 3.635 30 V HA 0.655 4.775 4.120 0.000 0.000 0.266 30 V C 0.593 176.765 176.094 0.130 0.000 1.316 30 V CA 0.271 62.626 62.300 0.092 0.000 1.060 30 V CB 0.386 32.250 31.823 0.069 0.000 0.820 30 V HN 0.723 nan 8.190 nan 0.000 0.447 31 A N 0.049 122.986 122.820 0.195 0.000 2.572 31 A HA 0.882 5.202 4.320 0.000 0.000 0.295 31 A C -1.295 176.447 177.584 0.262 0.000 1.072 31 A CA -0.558 51.619 52.037 0.234 0.000 0.691 31 A CB 1.869 21.077 19.000 0.347 0.000 1.291 31 A HN 0.283 nan 8.150 nan 0.000 0.404 32 I N 1.206 121.864 120.570 0.148 0.000 2.619 32 I HA 0.376 4.546 4.170 0.000 0.000 0.292 32 I C -0.814 175.335 176.117 0.053 0.000 1.100 32 I CA -0.612 60.731 61.300 0.071 0.000 1.043 32 I CB 2.600 40.447 38.000 -0.254 0.000 1.239 32 I HN 0.720 nan 8.210 nan 0.000 0.420 33 N N 4.110 122.895 118.700 0.142 0.000 2.346 33 N HA 0.562 5.302 4.740 0.000 0.000 0.289 33 N C -1.788 173.794 175.510 0.120 0.000 1.027 33 N CA -0.230 52.879 53.050 0.099 0.000 0.864 33 N CB 1.490 40.052 38.487 0.126 0.000 1.370 33 N HN 0.567 nan 8.380 nan 0.000 0.481 34 D N 2.032 122.474 120.400 0.069 0.000 2.728 34 D HA 0.148 4.788 4.640 0.000 0.000 0.249 34 D C -0.986 175.357 176.300 0.072 0.000 1.225 34 D CA -0.457 53.602 54.000 0.099 0.000 0.748 34 D CB 1.081 41.955 40.800 0.124 0.000 1.326 34 D HN 0.434 nan 8.370 nan 0.000 0.426 35 L N 2.324 123.601 121.223 0.090 0.000 2.511 35 L HA 0.297 4.637 4.340 0.000 0.000 0.239 35 L C -0.370 176.564 176.870 0.107 0.000 1.400 35 L CA 0.303 55.193 54.840 0.083 0.000 1.226 35 L CB -0.768 41.341 42.059 0.083 0.000 1.475 35 L HN 0.072 nan 8.230 nan 0.000 0.428 36 L N -0.805 120.477 121.223 0.097 0.000 2.455 36 L HA 0.456 4.796 4.340 0.000 0.000 0.264 36 L C -0.509 176.423 176.870 0.102 0.000 0.968 36 L CA -0.984 53.948 54.840 0.153 0.000 0.827 36 L CB 2.436 44.564 42.059 0.115 0.000 1.317 36 L HN 0.070 nan 8.230 nan 0.000 0.407 37 D N 0.953 121.439 120.400 0.143 0.000 2.361 37 D HA 0.158 4.798 4.640 0.000 0.000 0.239 37 D C 0.872 177.211 176.300 0.066 0.000 1.200 37 D CA 0.158 54.205 54.000 0.078 0.000 0.915 37 D CB 1.480 42.324 40.800 0.072 0.000 1.170 37 D HN 0.679 nan 8.370 nan 0.000 0.444 38 A N 1.414 124.243 122.820 0.015 0.000 1.933 38 A HA -0.210 4.110 4.320 0.000 0.000 0.218 38 A C 1.619 179.226 177.584 0.038 0.000 1.175 38 A CA 1.864 53.897 52.037 -0.007 0.000 0.628 38 A CB -0.376 18.612 19.000 -0.021 0.000 0.814 38 A HN 0.685 nan 8.150 nan 0.000 0.444 39 D N -1.781 118.664 120.400 0.075 0.000 2.178 39 D HA -0.205 4.435 4.640 0.000 0.000 0.202 39 D C 1.738 178.171 176.300 0.222 0.000 0.974 39 D CA 1.367 55.435 54.000 0.113 0.000 0.841 39 D CB -0.683 40.166 40.800 0.082 0.000 0.953 39 D HN 0.462 nan 8.370 nan 0.000 0.478 40 Y N 0.794 121.135 120.300 0.069 0.000 2.286 40 Y HA 0.150 4.700 4.550 0.000 0.000 0.293 40 Y C 2.481 178.496 175.900 0.191 0.000 1.124 40 Y CA 0.617 58.793 58.100 0.127 0.000 1.178 40 Y CB -0.474 38.035 38.460 0.081 0.000 1.010 40 Y HN -0.130 nan 8.280 nan 0.000 0.536 41 M N -0.674 118.990 119.600 0.108 0.000 2.117 41 M HA -0.203 4.277 4.480 0.000 0.000 0.262 41 M C 2.317 178.642 176.300 0.041 0.000 1.065 41 M CA 1.855 57.156 55.300 0.001 0.000 1.114 41 M CB -0.277 32.216 32.600 -0.178 0.000 1.361 41 M HN 0.349 nan 8.290 nan 0.000 0.408 42 A N -0.923 121.920 122.820 0.038 0.000 1.933 42 A HA -0.237 4.083 4.320 0.000 0.000 0.218 42 A C 1.902 179.528 177.584 0.070 0.000 1.175 42 A CA 1.452 53.494 52.037 0.008 0.000 0.628 42 A CB -1.071 17.950 19.000 0.035 0.000 0.814 42 A HN 0.675 nan 8.150 nan 0.000 0.444 43 Y N 0.221 120.574 120.300 0.088 0.000 2.200 43 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 43 Y C 2.208 178.192 175.900 0.141 0.000 1.137 43 Y CA 2.087 60.295 58.100 0.181 0.000 1.163 43 Y CB -0.318 38.322 38.460 0.300 0.000 0.988 43 Y HN 0.267 nan 8.280 nan 0.000 0.518 44 M N -0.783 118.804 119.600 -0.023 0.000 2.296 44 M HA -0.120 4.360 4.480 0.000 0.000 0.265 44 M C 1.983 178.162 176.300 -0.203 0.000 1.064 44 M CA 1.326 56.520 55.300 -0.176 0.000 1.109 44 M CB -0.270 32.228 32.600 -0.170 0.000 1.396 44 M HN 0.424 nan 8.290 nan 0.000 0.430 45 L N 0.418 121.546 121.223 -0.159 0.000 2.095 45 L HA -0.061 4.279 4.340 0.000 0.000 0.204 45 L C 2.287 179.012 176.870 -0.241 0.000 1.080 45 L CA 1.810 56.505 54.840 -0.241 0.000 0.759 45 L CB -0.501 41.356 42.059 -0.337 0.000 0.914 45 L HN 0.120 nan 8.230 nan 0.000 0.439 46 K N -1.476 118.766 120.400 -0.264 0.000 2.057 46 K HA -0.124 4.196 4.320 0.000 0.000 0.206 46 K C -0.429 175.892 176.600 -0.466 0.000 1.050 46 K CA 0.951 57.033 56.287 -0.342 0.000 0.935 46 K CB -0.014 32.197 32.500 -0.483 0.000 0.715 46 K HN 0.244 nan 8.250 nan 0.000 0.439 47 Y N 0.365 120.552 120.300 -0.188 0.000 2.341 47 Y HA 0.302 4.852 4.550 0.000 0.000 0.338 47 Y C -0.733 175.072 175.900 -0.157 0.000 0.965 47 Y CA -1.335 56.661 58.100 -0.174 0.000 1.108 47 Y CB 1.656 39.944 38.460 -0.286 0.000 1.180 47 Y HN -0.058 nan 8.280 nan 0.000 0.458 48 D N 1.306 121.756 120.400 0.083 0.000 2.686 48 D HA 0.198 4.838 4.640 0.000 0.000 0.249 48 D C 0.033 176.357 176.300 0.039 0.000 1.260 48 D CA -0.089 53.940 54.000 0.048 0.000 0.910 48 D CB 1.974 42.827 40.800 0.088 0.000 1.323 48 D HN 0.564 nan 8.370 nan 0.000 0.561 49 S N 1.627 117.333 115.700 0.010 0.000 2.383 49 S HA -0.124 4.346 4.470 0.000 0.000 0.229 49 S C 1.737 176.300 174.600 -0.061 0.000 1.030 49 S CA 1.385 59.578 58.200 -0.011 0.000 1.002 49 S CB 0.174 63.367 63.200 -0.012 0.000 0.829 49 S HN 0.578 nan 8.310 nan 0.000 0.467 50 T N 0.389 114.864 114.554 -0.130 0.000 2.939 50 T HA 0.041 4.392 4.350 0.000 0.000 0.254 50 T C 1.133 175.569 174.700 -0.441 0.000 1.041 50 T CA 0.742 62.648 62.100 -0.323 0.000 1.142 50 T CB -0.135 68.439 68.868 -0.490 0.000 0.874 50 T HN 0.470 nan 8.240 nan 0.000 0.452 51 H N 0.259 119.339 119.070 0.017 0.000 2.594 51 H HA 0.452 5.009 4.556 0.000 0.000 0.279 51 H C 1.427 176.770 175.328 0.025 0.000 1.042 51 H CA 0.402 56.462 56.048 0.020 0.000 1.177 51 H CB 0.127 29.907 29.762 0.029 0.000 1.524 51 H HN 0.489 nan 8.280 nan 0.000 0.537 52 G N 1.831 110.686 108.800 0.091 0.000 2.782 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 52 G C -0.332 174.626 174.900 0.095 0.000 1.372 52 G CA -0.813 44.336 45.100 0.082 0.000 0.862 52 G HN 0.331 nan 8.290 nan 0.000 0.547 53 R N -0.847 119.699 120.500 0.076 0.000 2.643 53 R HA 0.307 4.647 4.340 0.000 0.000 0.270 53 R C 0.567 176.909 176.300 0.069 0.000 1.061 53 R CA -0.249 55.876 56.100 0.042 0.000 1.107 53 R CB 0.332 30.638 30.300 0.011 0.000 0.999 53 R HN 0.496 nan 8.270 nan 0.000 0.460 54 F N 2.042 121.940 119.950 -0.086 0.000 2.608 54 F HA -0.105 4.422 4.527 0.000 0.000 0.380 54 F C 0.598 176.384 175.800 -0.023 0.000 1.083 54 F CA -0.199 57.778 58.000 -0.039 0.000 1.266 54 F CB 0.260 39.232 39.000 -0.046 0.000 1.076 54 F HN 0.443 nan 8.300 nan 0.000 0.574 55 D N 4.474 124.483 120.400 -0.652 0.000 2.558 55 D HA 0.489 5.129 4.640 0.000 0.000 0.221 55 D C 0.104 175.926 176.300 -0.797 0.000 1.143 55 D CA 0.712 54.394 54.000 -0.531 0.000 1.010 55 D CB -0.401 40.200 40.800 -0.330 0.000 1.068 55 D HN 0.840 nan 8.370 nan 0.000 0.511 56 G N 0.423 108.848 108.800 -0.625 0.000 2.323 56 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 56 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 56 G C -0.795 174.163 174.900 0.097 0.000 1.278 56 G CA -0.274 44.631 45.100 -0.325 0.000 0.860 56 G HN 0.342 nan 8.290 nan 0.000 0.504 57 T N -2.314 112.387 114.554 0.245 0.000 2.859 57 T HA 0.767 5.117 4.350 0.000 0.000 0.281 57 T C -0.682 174.191 174.700 0.289 0.000 1.005 57 T CA -0.488 61.749 62.100 0.229 0.000 1.025 57 T CB 1.775 70.722 68.868 0.132 0.000 0.977 57 T HN 1.956 nan 8.240 nan 0.000 0.458 58 V N 2.607 122.623 119.914 0.170 0.000 2.851 58 V HA 0.791 4.911 4.120 0.000 0.000 0.307 58 V C -1.788 174.337 176.094 0.052 0.000 1.129 58 V CA -0.484 61.859 62.300 0.072 0.000 0.932 58 V CB 1.641 33.431 31.823 -0.055 0.000 1.024 58 V HN 1.318 nan 8.190 nan 0.000 0.426 59 E N 4.390 124.615 120.200 0.042 0.000 2.409 59 E HA 0.565 4.915 4.350 0.000 0.000 0.280 59 E C -2.111 174.515 176.600 0.044 0.000 1.079 59 E CA -0.946 55.483 56.400 0.048 0.000 0.840 59 E CB 2.232 31.965 29.700 0.056 0.000 1.309 59 E HN 0.444 nan 8.360 nan 0.000 0.447 60 V N 1.343 121.285 119.914 0.047 0.000 2.357 60 V HA 0.401 4.521 4.120 0.000 0.000 0.284 60 V C -0.811 175.312 176.094 0.048 0.000 1.018 60 V CA -0.732 61.595 62.300 0.046 0.000 0.841 60 V CB 1.063 32.909 31.823 0.039 0.000 0.991 60 V HN 0.505 nan 8.190 nan 0.000 0.437 61 K N 3.252 123.688 120.400 0.061 0.000 2.464 61 K HA 0.501 4.821 4.320 0.000 0.000 0.252 61 K C -0.782 175.857 176.600 0.066 0.000 1.000 61 K CA -0.464 55.858 56.287 0.058 0.000 0.951 61 K CB 0.490 33.027 32.500 0.061 0.000 1.183 61 K HN 0.641 nan 8.250 nan 0.000 0.445 62 D N 2.638 123.059 120.400 0.036 0.000 3.357 62 D HA -0.146 4.494 4.640 0.000 0.000 0.238 62 D C 0.913 177.194 176.300 -0.031 0.000 1.126 62 D CA 1.651 55.659 54.000 0.014 0.000 0.984 62 D CB -1.048 39.773 40.800 0.035 0.000 0.925 62 D HN 0.833 nan 8.370 nan 0.000 0.414 63 G N 0.319 109.079 108.800 -0.067 0.000 2.230 63 G HA2 -0.363 3.597 3.960 0.000 0.000 0.270 63 G HA3 -0.363 3.597 3.960 0.000 0.000 0.270 63 G C 0.221 174.967 174.900 -0.256 0.000 0.987 63 G CA 1.089 46.091 45.100 -0.163 0.000 0.664 63 G HN 0.764 nan 8.290 nan 0.000 0.539 64 H N -1.345 117.722 119.070 -0.005 0.000 2.572 64 H HA 0.550 5.106 4.556 0.000 0.000 0.359 64 H C -0.154 175.169 175.328 -0.009 0.000 1.134 64 H CA -1.089 54.953 56.048 -0.009 0.000 1.187 64 H CB 1.709 31.470 29.762 -0.002 0.000 1.597 64 H HN 0.160 nan 8.280 nan 0.000 0.524 65 L N 3.711 125.021 121.223 0.145 0.000 2.349 65 L HA 0.324 4.664 4.340 0.000 0.000 0.275 65 L C -0.422 176.481 176.870 0.054 0.000 1.115 65 L CA 0.061 54.931 54.840 0.051 0.000 0.820 65 L CB 0.110 42.154 42.059 -0.026 0.000 1.135 65 L HN 0.488 nan 8.230 nan 0.000 0.445 66 I N 6.034 126.634 120.570 0.049 0.000 2.466 66 I HA 0.274 4.444 4.170 0.000 0.000 0.279 66 I C -0.999 175.167 176.117 0.081 0.000 1.033 66 I CA -0.631 60.706 61.300 0.063 0.000 1.123 66 I CB 1.531 39.567 38.000 0.060 0.000 1.237 66 I HN 0.194 nan 8.210 nan 0.000 0.460 67 V N 5.700 125.687 119.914 0.121 0.000 2.370 67 V HA 0.273 4.393 4.120 0.000 0.000 0.279 67 V C 0.752 176.975 176.094 0.214 0.000 1.029 67 V CA -0.397 62.016 62.300 0.189 0.000 0.870 67 V CB 0.928 32.929 31.823 0.298 0.000 0.984 67 V HN 0.923 nan 8.190 nan 0.000 0.451 68 N N 3.908 122.748 118.700 0.233 0.000 2.714 68 N HA -0.260 4.480 4.740 0.000 0.000 0.250 68 N C 1.124 176.697 175.510 0.104 0.000 1.117 68 N CA 0.621 53.774 53.050 0.171 0.000 0.719 68 N CB -0.735 37.859 38.487 0.178 0.000 1.081 68 N HN 1.295 nan 8.380 nan 0.000 0.557 69 G N -1.370 107.486 108.800 0.094 0.000 2.258 69 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 69 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 69 G C -0.042 174.890 174.900 0.054 0.000 1.006 69 G CA 0.433 45.571 45.100 0.064 0.000 0.620 69 G HN 0.212 nan 8.290 nan 0.000 0.511 70 K N 1.331 121.770 120.400 0.065 0.000 2.143 70 K HA 0.484 4.804 4.320 0.000 0.000 0.272 70 K C 0.380 177.010 176.600 0.050 0.000 1.001 70 K CA -0.441 55.876 56.287 0.050 0.000 0.915 70 K CB 1.293 33.823 32.500 0.049 0.000 1.047 70 K HN 0.358 nan 8.250 nan 0.000 0.458 71 K N 2.287 122.698 120.400 0.017 0.000 2.249 71 K HA 0.315 4.635 4.320 0.000 0.000 0.280 71 K C -0.015 176.578 176.600 -0.010 0.000 1.033 71 K CA -0.426 55.852 56.287 -0.014 0.000 0.946 71 K CB 0.619 33.074 32.500 -0.075 0.000 1.005 71 K HN 0.306 nan 8.250 nan 0.000 0.469 72 I N 2.872 123.440 120.570 -0.003 0.000 2.436 72 I HA 0.262 4.433 4.170 0.000 0.000 0.289 72 I C 0.207 176.323 176.117 -0.001 0.000 1.010 72 I CA -0.701 60.618 61.300 0.031 0.000 1.098 72 I CB 1.458 39.508 38.000 0.082 0.000 1.266 72 I HN 0.581 nan 8.210 nan 0.000 0.434 73 R N 4.802 125.301 120.500 -0.002 0.000 2.389 73 R HA 0.505 4.845 4.340 0.000 0.000 0.295 73 R C -1.252 175.112 176.300 0.108 0.000 1.075 73 R CA -0.199 55.931 56.100 0.050 0.000 1.005 73 R CB 0.886 31.208 30.300 0.037 0.000 0.987 73 R HN 0.441 nan 8.270 nan 0.000 0.452 74 V N 4.717 124.734 119.914 0.172 0.000 2.409 74 V HA 0.339 4.459 4.120 0.000 0.000 0.291 74 V C 0.107 176.199 176.094 -0.004 0.000 1.020 74 V CA -0.559 61.759 62.300 0.030 0.000 0.848 74 V CB 1.571 33.388 31.823 -0.010 0.000 0.990 74 V HN 1.034 nan 8.190 nan 0.000 0.430 75 T N 1.345 115.878 114.554 -0.036 0.000 2.888 75 T HA 0.854 5.204 4.350 0.000 0.000 0.288 75 T C -0.180 174.496 174.700 -0.040 0.000 1.063 75 T CA -0.371 61.695 62.100 -0.056 0.000 1.010 75 T CB 2.395 71.197 68.868 -0.110 0.000 1.214 75 T HN 0.953 nan 8.240 nan 0.000 0.533 76 A N 0.866 123.665 122.820 -0.036 0.000 3.234 76 A HA 0.512 4.832 4.320 0.000 0.000 0.247 76 A C -0.187 177.395 177.584 -0.004 0.000 0.938 76 A CA -0.591 51.444 52.037 -0.005 0.000 1.039 76 A CB 0.087 19.090 19.000 0.004 0.000 1.197 76 A HN 0.619 nan 8.150 nan 0.000 0.498 77 E N 0.588 120.775 120.200 -0.022 0.000 2.259 77 E HA 0.217 4.567 4.350 0.000 0.000 0.281 77 E C 0.638 177.255 176.600 0.028 0.000 1.037 77 E CA -0.264 56.121 56.400 -0.025 0.000 0.854 77 E CB 1.035 30.683 29.700 -0.086 0.000 1.051 77 E HN 0.484 nan 8.360 nan 0.000 0.409 78 R N 1.252 121.775 120.500 0.037 0.000 2.193 78 R HA -0.062 4.278 4.340 0.000 0.000 0.213 78 R C 0.107 176.467 176.300 0.098 0.000 1.055 78 R CA 0.606 56.757 56.100 0.084 0.000 0.995 78 R CB 0.254 30.594 30.300 0.067 0.000 0.893 78 R HN 0.367 nan 8.270 nan 0.000 0.459 79 D N -0.633 119.777 120.400 0.017 0.000 2.408 79 D HA 0.175 4.815 4.640 0.000 0.000 0.243 79 D C -2.034 174.180 176.300 -0.143 0.000 1.075 79 D CA -2.503 51.467 54.000 -0.051 0.000 0.832 79 D CB 1.953 42.723 40.800 -0.050 0.000 1.162 79 D HN -0.297 nan 8.370 nan 0.000 0.515 80 P HA -0.148 nan 4.420 nan 0.000 0.216 80 P C 1.027 178.169 177.300 -0.264 0.000 1.150 80 P CA 1.332 64.201 63.100 -0.385 0.000 0.843 80 P CB 0.165 31.334 31.700 -0.885 0.000 0.787 81 A N -0.216 122.472 122.820 -0.219 0.000 2.024 81 A HA -0.200 4.120 4.320 0.000 0.000 0.220 81 A C 1.783 179.300 177.584 -0.113 0.000 1.164 81 A CA 1.607 53.566 52.037 -0.130 0.000 0.643 81 A CB -1.145 17.794 19.000 -0.101 0.000 0.806 81 A HN 0.208 nan 8.150 nan 0.000 0.451 82 N N -0.252 118.368 118.700 -0.134 0.000 2.322 82 N HA 0.124 4.864 4.740 0.000 0.000 0.194 82 N C 1.070 176.462 175.510 -0.197 0.000 1.126 82 N CA 0.200 53.173 53.050 -0.128 0.000 0.845 82 N CB 0.064 38.491 38.487 -0.100 0.000 0.976 82 N HN 0.488 nan 8.380 nan 0.000 0.475 83 L N 0.851 121.893 121.223 -0.303 0.000 2.291 83 L HA 0.008 4.348 4.340 0.000 0.000 0.214 83 L C 0.400 176.937 176.870 -0.554 0.000 1.120 83 L CA 0.438 54.931 54.840 -0.578 0.000 0.799 83 L CB -0.397 41.033 42.059 -1.049 0.000 0.925 83 L HN 0.056 nan 8.230 nan 0.000 0.446 84 K N -0.859 119.366 120.400 -0.291 0.000 3.311 84 K HA -0.253 4.067 4.320 0.000 0.000 0.270 84 K C 0.316 176.868 176.600 -0.081 0.000 0.927 84 K CA 0.541 56.749 56.287 -0.132 0.000 0.706 84 K CB -1.859 30.579 32.500 -0.103 0.000 1.418 84 K HN 0.396 nan 8.250 nan 0.000 0.459 85 W N 1.104 122.426 121.300 0.037 0.000 2.364 85 W HA -0.192 4.468 4.660 -0.000 0.000 0.281 85 W C 2.024 178.557 176.519 0.024 0.000 1.219 85 W CA 1.124 58.493 57.345 0.040 0.000 1.220 85 W CB -0.176 29.318 29.460 0.057 0.000 1.127 85 W HN 0.516 nan 8.180 nan 0.000 0.556 86 D N 0.300 120.836 120.400 0.227 0.000 2.219 86 D HA -0.205 4.435 4.640 0.000 0.000 0.205 86 D C 1.353 177.708 176.300 0.091 0.000 0.970 86 D CA 1.464 55.546 54.000 0.135 0.000 0.851 86 D CB -1.070 39.787 40.800 0.096 0.000 0.943 86 D HN 0.281 nan 8.370 nan 0.000 0.488 87 E N -0.107 120.135 120.200 0.070 0.000 2.204 87 E HA -0.090 4.260 4.350 0.000 0.000 0.195 87 E C 1.776 178.406 176.600 0.049 0.000 0.990 87 E CA 0.757 57.182 56.400 0.041 0.000 0.821 87 E CB 0.154 29.863 29.700 0.015 0.000 0.750 87 E HN 0.229 nan 8.360 nan 0.000 0.477 88 V N -0.109 119.854 119.914 0.083 0.000 3.621 88 V HA 0.214 4.334 4.120 0.000 0.000 0.285 88 V C 0.843 176.993 176.094 0.092 0.000 1.346 88 V CA 0.982 63.333 62.300 0.085 0.000 1.104 88 V CB 0.038 31.932 31.823 0.119 0.000 0.913 88 V HN 0.401 nan 8.190 nan 0.000 0.432 89 G N 0.911 109.770 108.800 0.098 0.000 2.225 89 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 89 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 89 G C 0.073 175.016 174.900 0.072 0.000 1.060 89 G CA 0.303 45.447 45.100 0.074 0.000 0.833 89 G HN 0.675 nan 8.290 nan 0.000 0.498 90 V N 0.788 120.773 119.914 0.119 0.000 2.479 90 V HA 0.157 4.277 4.120 0.000 0.000 0.281 90 V C 1.339 177.419 176.094 -0.025 0.000 1.031 90 V CA 0.472 62.800 62.300 0.047 0.000 1.038 90 V CB 1.148 33.007 31.823 0.059 0.000 0.981 90 V HN 0.379 nan 8.190 nan 0.000 0.478 91 D N 3.384 123.747 120.400 -0.061 0.000 2.146 91 D HA 0.049 4.689 4.640 0.000 0.000 0.209 91 D C 0.385 176.612 176.300 -0.121 0.000 0.973 91 D CA 1.147 55.106 54.000 -0.069 0.000 0.860 91 D CB 0.360 41.124 40.800 -0.060 0.000 1.015 91 D HN 0.386 nan 8.370 nan 0.000 0.465 92 V N 1.357 121.171 119.914 -0.167 0.000 2.735 92 V HA 0.388 4.508 4.120 0.000 0.000 0.310 92 V C -0.175 175.718 176.094 -0.336 0.000 1.061 92 V CA -1.032 61.139 62.300 -0.216 0.000 0.913 92 V CB 2.457 34.179 31.823 -0.168 0.000 1.005 92 V HN 0.018 nan 8.190 nan 0.000 0.428 93 V N 1.149 120.802 119.914 -0.436 0.000 2.459 93 V HA 0.938 5.058 4.120 0.000 0.000 0.295 93 V C 0.250 176.109 176.094 -0.393 0.000 1.029 93 V CA -0.792 61.137 62.300 -0.619 0.000 0.874 93 V CB 1.431 32.603 31.823 -1.084 0.000 0.985 93 V HN 1.084 nan 8.190 nan 0.000 0.438 94 A N 3.034 125.688 122.820 -0.277 0.000 2.391 94 A HA 0.569 4.890 4.320 0.000 0.000 0.316 94 A C 0.235 177.776 177.584 -0.072 0.000 1.381 94 A CA -0.263 51.700 52.037 -0.123 0.000 0.998 94 A CB 0.082 19.058 19.000 -0.040 0.000 1.147 94 A HN 1.030 nan 8.150 nan 0.000 0.545 95 E N 2.766 122.934 120.200 -0.053 0.000 1.944 95 E HA 0.423 4.773 4.350 0.000 0.000 0.272 95 E C 0.377 177.066 176.600 0.148 0.000 1.195 95 E CA 0.413 56.861 56.400 0.081 0.000 0.926 95 E CB 0.213 29.999 29.700 0.144 0.000 1.051 95 E HN 0.519 nan 8.360 nan 0.000 0.404 96 A N 3.608 126.529 122.820 0.168 0.000 2.713 96 A HA 0.141 4.461 4.320 0.000 0.000 0.296 96 A C 1.225 178.894 177.584 0.143 0.000 1.255 96 A CA 0.214 52.346 52.037 0.158 0.000 0.955 96 A CB -0.275 18.821 19.000 0.160 0.000 1.149 96 A HN 0.584 nan 8.150 nan 0.000 0.538 97 T N -5.015 109.620 114.554 0.135 0.000 3.037 97 T HA 0.359 4.709 4.350 0.000 0.000 0.252 97 T C 1.580 176.262 174.700 -0.030 0.000 1.073 97 T CA 1.207 63.340 62.100 0.055 0.000 1.091 97 T CB -0.008 68.866 68.868 0.011 0.000 0.935 97 T HN 1.613 nan 8.240 nan 0.000 0.488 98 G N 0.959 109.748 108.800 -0.018 0.000 2.162 98 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 98 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 98 G C 0.508 175.330 174.900 -0.129 0.000 0.976 98 G CA 0.488 45.566 45.100 -0.037 0.000 0.655 98 G HN 0.497 nan 8.290 nan 0.000 0.533 99 L N -1.050 119.975 121.223 -0.329 0.000 2.408 99 L HA 0.493 4.833 4.340 0.000 0.000 0.215 99 L C 0.767 177.296 176.870 -0.568 0.000 1.081 99 L CA 0.740 55.239 54.840 -0.569 0.000 0.840 99 L CB -0.101 41.382 42.059 -0.960 0.000 1.002 99 L HN 0.200 nan 8.230 nan 0.000 0.468 100 F N -0.077 119.934 119.950 0.102 0.000 2.389 100 F HA 0.372 4.899 4.527 0.000 0.000 0.327 100 F C 0.559 176.419 175.800 0.101 0.000 1.204 100 F CA -0.535 57.527 58.000 0.103 0.000 1.209 100 F CB -0.278 38.804 39.000 0.138 0.000 1.460 100 F HN -0.207 nan 8.300 nan 0.000 0.537 101 L N 1.263 122.591 121.223 0.176 0.000 2.848 101 L HA 0.239 4.579 4.340 0.000 0.000 0.240 101 L C 0.457 177.397 176.870 0.116 0.000 1.232 101 L CA -0.062 54.857 54.840 0.132 0.000 1.031 101 L CB -0.395 41.711 42.059 0.079 0.000 1.338 101 L HN 0.458 nan 8.230 nan 0.000 0.509 102 T N -6.686 107.951 114.554 0.138 0.000 2.916 102 T HA 0.238 4.588 4.350 0.000 0.000 0.292 102 T C 0.417 175.184 174.700 0.111 0.000 1.064 102 T CA -0.660 61.503 62.100 0.105 0.000 1.011 102 T CB 2.540 71.463 68.868 0.092 0.000 1.152 102 T HN 0.002 nan 8.240 nan 0.000 0.510 103 D N 0.463 120.914 120.400 0.084 0.000 2.092 103 D HA -0.202 4.438 4.640 0.000 0.000 0.193 103 D C 1.939 178.283 176.300 0.072 0.000 0.994 103 D CA 2.162 56.209 54.000 0.078 0.000 0.828 103 D CB 0.013 40.849 40.800 0.060 0.000 0.963 103 D HN 0.868 nan 8.370 nan 0.000 0.450 104 E N -0.446 119.791 120.200 0.063 0.000 2.070 104 E HA -0.262 4.088 4.350 0.000 0.000 0.197 104 E C 2.035 178.662 176.600 0.045 0.000 1.004 104 E CA 2.104 58.533 56.400 0.049 0.000 0.805 104 E CB -0.906 28.821 29.700 0.045 0.000 0.744 104 E HN 0.428 nan 8.360 nan 0.000 0.451 105 T N -0.941 113.664 114.554 0.085 0.000 2.777 105 T HA 0.069 4.419 4.350 0.000 0.000 0.266 105 T C 2.170 176.879 174.700 0.015 0.000 1.040 105 T CA 1.021 63.175 62.100 0.090 0.000 1.141 105 T CB -0.378 68.666 68.868 0.294 0.000 0.868 105 T HN 0.319 nan 8.240 nan 0.000 0.444 106 A N 1.461 124.359 122.820 0.130 0.000 2.066 106 A HA 0.169 4.489 4.320 0.000 0.000 0.218 106 A C 2.387 180.045 177.584 0.123 0.000 1.157 106 A CA 1.345 53.491 52.037 0.182 0.000 0.670 106 A CB -0.689 18.439 19.000 0.214 0.000 0.804 106 A HN 0.438 nan 8.150 nan 0.000 0.453 107 R N 0.822 121.359 120.500 0.061 0.000 2.105 107 R HA -0.111 4.229 4.340 0.000 0.000 0.239 107 R C 1.791 178.102 176.300 0.019 0.000 1.135 107 R CA 2.041 58.169 56.100 0.047 0.000 0.967 107 R CB -0.523 29.796 30.300 0.031 0.000 0.861 107 R HN 0.536 nan 8.270 nan 0.000 0.442 108 K N -0.687 119.671 120.400 -0.070 0.000 2.189 108 K HA -0.230 4.090 4.320 0.000 0.000 0.207 108 K C 1.981 178.537 176.600 -0.073 0.000 1.046 108 K CA 1.679 57.887 56.287 -0.132 0.000 0.928 108 K CB -0.350 31.972 32.500 -0.295 0.000 0.720 108 K HN 0.434 nan 8.250 nan 0.000 0.458 109 H N 0.385 119.486 119.070 0.052 0.000 2.389 109 H HA -0.035 4.521 4.556 0.000 0.000 0.299 109 H C 2.176 177.589 175.328 0.142 0.000 1.081 109 H CA 1.228 57.376 56.048 0.167 0.000 1.345 109 H CB -0.064 29.730 29.762 0.053 0.000 1.393 109 H HN 0.196 nan 8.280 nan 0.000 0.520 110 I N 0.254 120.932 120.570 0.179 0.000 2.353 110 I HA -0.178 3.992 4.170 0.000 0.000 0.248 110 I C 2.217 178.395 176.117 0.102 0.000 1.119 110 I CA 1.010 62.378 61.300 0.113 0.000 1.417 110 I CB -0.258 37.785 38.000 0.072 0.000 1.078 110 I HN 0.122 nan 8.210 nan 0.000 0.421 111 T N 0.907 115.508 114.554 0.078 0.000 2.833 111 T HA -0.106 4.245 4.350 0.000 0.000 0.269 111 T C 1.812 176.552 174.700 0.067 0.000 1.054 111 T CA 1.345 63.474 62.100 0.049 0.000 1.135 111 T CB -0.190 68.686 68.868 0.015 0.000 0.869 111 T HN 0.461 nan 8.240 nan 0.000 0.466 112 A N 0.118 123.010 122.820 0.119 0.000 2.238 112 A HA 0.524 4.844 4.320 0.000 0.000 0.208 112 A C 1.940 179.645 177.584 0.202 0.000 1.177 112 A CA 0.962 53.084 52.037 0.141 0.000 0.804 112 A CB -0.487 18.622 19.000 0.181 0.000 0.823 112 A HN 0.661 nan 8.150 nan 0.000 0.482 113 G N -2.542 106.376 108.800 0.196 0.000 2.229 113 G HA2 0.191 4.151 3.960 0.000 0.000 0.189 113 G HA3 0.191 4.151 3.960 0.000 0.000 0.189 113 G C 0.385 175.390 174.900 0.175 0.000 1.000 113 G CA 0.017 45.221 45.100 0.174 0.000 0.663 113 G HN 1.413 nan 8.290 nan 0.000 0.493 114 A N 0.201 123.134 122.820 0.189 0.000 2.322 114 A HA 0.780 5.100 4.320 0.000 0.000 0.269 114 A C 1.160 178.753 177.584 0.015 0.000 1.094 114 A CA 0.788 52.847 52.037 0.037 0.000 0.807 114 A CB 0.620 19.521 19.000 -0.166 0.000 1.047 114 A HN 0.285 nan 8.150 nan 0.000 0.487 115 K N 0.369 120.756 120.400 -0.022 0.000 2.067 115 K HA 0.053 4.373 4.320 0.000 0.000 0.203 115 K C 0.145 176.734 176.600 -0.018 0.000 1.048 115 K CA 1.088 57.368 56.287 -0.012 0.000 0.954 115 K CB 0.022 32.512 32.500 -0.018 0.000 0.737 115 K HN 0.635 nan 8.250 nan 0.000 0.444 116 K N 0.385 120.752 120.400 -0.056 0.000 2.482 116 K HA 0.468 4.788 4.320 0.000 0.000 0.257 116 K C -1.405 175.134 176.600 -0.101 0.000 0.969 116 K CA -0.779 55.478 56.287 -0.050 0.000 0.842 116 K CB 3.005 35.480 32.500 -0.043 0.000 1.359 116 K HN -0.250 nan 8.250 nan 0.000 0.441 117 V N 1.481 121.355 119.914 -0.065 0.000 2.656 117 V HA 0.429 4.549 4.120 0.000 0.000 0.307 117 V C -0.967 175.093 176.094 -0.057 0.000 1.051 117 V CA -0.912 61.332 62.300 -0.093 0.000 0.893 117 V CB 1.994 33.804 31.823 -0.022 0.000 0.999 117 V HN 0.450 nan 8.190 nan 0.000 0.426 118 V N 5.240 125.106 119.914 -0.080 0.000 2.409 118 V HA 0.416 4.536 4.120 0.000 0.000 0.290 118 V C 0.003 176.103 176.094 0.009 0.000 1.017 118 V CA -0.400 61.876 62.300 -0.040 0.000 0.841 118 V CB 1.546 33.318 31.823 -0.084 0.000 1.003 118 V HN 0.862 nan 8.190 nan 0.000 0.426 119 M N 3.574 123.213 119.600 0.066 0.000 2.219 119 M HA 0.188 4.668 4.480 0.000 0.000 0.353 119 M C 0.938 177.325 176.300 0.145 0.000 1.304 119 M CA 0.036 55.402 55.300 0.111 0.000 1.115 119 M CB 0.975 33.651 32.600 0.127 0.000 1.664 119 M HN 0.730 nan 8.290 nan 0.000 0.459 120 T N -0.279 114.383 114.554 0.179 0.000 3.327 120 T HA 0.535 4.885 4.350 0.000 0.000 0.241 120 T C 0.275 175.191 174.700 0.360 0.000 0.907 120 T CA -0.365 61.923 62.100 0.313 0.000 0.931 120 T CB -0.604 68.438 68.868 0.290 0.000 1.112 120 T HN 0.882 nan 8.240 nan 0.000 0.589 121 G N 1.448 110.406 108.800 0.264 0.000 2.601 121 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 121 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 121 G C -3.438 171.536 174.900 0.123 0.000 1.456 121 G CA -1.348 43.837 45.100 0.142 0.000 0.804 121 G HN 0.019 nan 8.290 nan 0.000 0.499 122 P HA 0.224 nan 4.420 nan 0.000 0.271 122 P C 0.585 177.916 177.300 0.051 0.000 1.216 122 P CA 0.094 63.228 63.100 0.056 0.000 0.771 122 P CB 1.207 32.922 31.700 0.025 0.000 0.864 123 S N 2.721 118.451 115.700 0.050 0.000 2.572 123 S HA 0.114 4.584 4.470 0.000 0.000 0.279 123 S C 0.969 175.590 174.600 0.034 0.000 1.341 123 S CA -0.308 57.922 58.200 0.051 0.000 1.043 123 S CB 0.839 64.067 63.200 0.048 0.000 0.887 123 S HN 0.389 nan 8.310 nan 0.000 0.516 124 K N 0.705 121.128 120.400 0.040 0.000 2.356 124 K HA 0.042 4.362 4.320 0.000 0.000 0.195 124 K C 0.439 177.054 176.600 0.026 0.000 1.037 124 K CA 0.667 56.971 56.287 0.029 0.000 1.014 124 K CB 0.025 32.544 32.500 0.032 0.000 0.815 124 K HN 0.852 nan 8.250 nan 0.000 0.507 125 D N -0.634 119.785 120.400 0.032 0.000 2.443 125 D HA 0.020 4.660 4.640 0.000 0.000 0.249 125 D C 0.601 176.912 176.300 0.019 0.000 1.218 125 D CA -0.357 53.660 54.000 0.027 0.000 1.108 125 D CB -0.348 40.474 40.800 0.037 0.000 1.197 125 D HN -0.273 nan 8.370 nan 0.000 0.600 126 N N -0.798 117.914 118.700 0.020 0.000 2.398 126 N HA 0.022 4.762 4.740 0.000 0.000 0.188 126 N C -0.138 175.380 175.510 0.014 0.000 1.122 126 N CA 0.224 53.281 53.050 0.012 0.000 0.866 126 N CB -0.055 38.439 38.487 0.013 0.000 0.970 126 N HN 0.350 nan 8.380 nan 0.000 0.462 127 T N 4.188 118.760 114.554 0.029 0.000 2.905 127 T HA 0.033 4.383 4.350 0.000 0.000 0.299 127 T C -2.211 172.495 174.700 0.010 0.000 1.024 127 T CA -0.576 61.550 62.100 0.043 0.000 1.151 127 T CB 0.706 69.614 68.868 0.067 0.000 0.987 127 T HN 0.186 nan 8.240 nan 0.000 0.535 128 P HA 0.137 nan 4.420 nan 0.000 0.268 128 P C -0.621 176.522 177.300 -0.261 0.000 1.204 128 P CA -0.063 62.955 63.100 -0.137 0.000 0.768 128 P CB 0.544 32.228 31.700 -0.027 0.000 0.842 129 M N 2.909 122.232 119.600 -0.461 0.000 2.472 129 M HA 0.493 4.973 4.480 0.000 0.000 0.331 129 M C -0.560 175.310 176.300 -0.716 0.000 1.170 129 M CA -0.460 54.629 55.300 -0.351 0.000 1.009 129 M CB 1.216 33.730 32.600 -0.143 0.000 1.672 129 M HN 0.199 nan 8.290 nan 0.000 0.453 130 F N 0.760 120.741 119.950 0.052 0.000 2.569 130 F HA 0.640 5.167 4.527 0.000 0.000 0.312 130 F C -0.606 175.347 175.800 0.255 0.000 1.109 130 F CA -0.923 57.130 58.000 0.087 0.000 0.919 130 F CB 1.838 40.749 39.000 -0.148 0.000 1.211 130 F HN 0.120 nan 8.300 nan 0.000 0.446 131 V N 2.857 123.051 119.914 0.467 0.000 2.483 131 V HA 0.310 4.430 4.120 0.000 0.000 0.297 131 V C -0.189 175.950 176.094 0.075 0.000 1.027 131 V CA -1.328 61.147 62.300 0.292 0.000 0.855 131 V CB 1.849 33.744 31.823 0.121 0.000 0.995 131 V HN 0.647 nan 8.190 nan 0.000 0.424 132 K N 2.753 122.877 120.400 -0.460 0.000 2.451 132 K HA 0.385 4.705 4.320 0.000 0.000 0.280 132 K C 1.217 177.566 176.600 -0.419 0.000 1.020 132 K CA 1.292 56.931 56.287 -1.080 0.000 1.008 132 K CB 0.360 32.160 32.500 -1.166 0.000 0.917 132 K HN 1.117 nan 8.250 nan 0.000 0.478 133 G N 2.194 110.803 108.800 -0.318 0.000 2.213 133 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 133 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 133 G C 0.549 175.406 174.900 -0.073 0.000 0.991 133 G CA 0.383 45.391 45.100 -0.154 0.000 0.629 133 G HN 0.745 nan 8.290 nan 0.000 0.517 134 A N 0.397 123.195 122.820 -0.037 0.000 1.993 134 A HA 0.532 4.852 4.320 0.000 0.000 0.202 134 A C 1.370 179.003 177.584 0.081 0.000 1.461 134 A CA 1.717 53.767 52.037 0.022 0.000 0.824 134 A CB 0.124 19.141 19.000 0.028 0.000 1.024 134 A HN 1.240 nan 8.150 nan 0.000 0.507 135 N N -1.699 117.108 118.700 0.179 0.000 2.286 135 N HA 0.110 4.850 4.740 0.000 0.000 0.245 135 N C 0.040 175.796 175.510 0.411 0.000 1.363 135 N CA -0.240 52.961 53.050 0.253 0.000 0.822 135 N CB -0.628 37.987 38.487 0.214 0.000 1.345 135 N HN 0.066 nan 8.380 nan 0.000 0.494 136 F N 2.677 122.641 119.950 0.025 0.000 2.202 136 F HA -0.117 4.410 4.527 0.000 0.000 0.301 136 F C 1.575 177.257 175.800 -0.197 0.000 1.082 136 F CA 1.672 59.528 58.000 -0.240 0.000 1.313 136 F CB -0.416 38.309 39.000 -0.458 0.000 1.024 136 F HN 0.240 nan 8.300 nan 0.000 0.495 137 D N -1.118 119.391 120.400 0.181 0.000 2.350 137 D HA -0.154 4.486 4.640 0.000 0.000 0.216 137 D C 1.615 178.031 176.300 0.194 0.000 0.968 137 D CA 0.768 54.886 54.000 0.198 0.000 0.894 137 D CB -0.414 40.475 40.800 0.148 0.000 0.909 137 D HN 0.012 nan 8.370 nan 0.000 0.520 138 K N -0.804 119.738 120.400 0.236 0.000 2.444 138 K HA 0.103 4.423 4.320 0.000 0.000 0.193 138 K C -0.406 176.378 176.600 0.307 0.000 1.024 138 K CA -0.312 56.135 56.287 0.267 0.000 1.077 138 K CB -0.595 32.093 32.500 0.314 0.000 0.833 138 K HN 0.258 nan 8.250 nan 0.000 0.517 139 Y N 0.876 121.171 120.300 -0.008 0.000 2.721 139 Y HA 0.079 4.629 4.550 0.000 0.000 0.329 139 Y C 0.424 176.296 175.900 -0.048 0.000 1.211 139 Y CA -0.631 57.298 58.100 -0.284 0.000 1.512 139 Y CB 0.402 38.602 38.460 -0.434 0.000 1.249 139 Y HN 0.067 nan 8.280 nan 0.000 0.549 140 A N 5.072 127.555 122.820 -0.562 0.000 2.911 140 A HA 0.485 4.805 4.320 0.000 0.000 0.304 140 A C 1.327 178.510 177.584 -0.669 0.000 1.144 140 A CA 0.025 51.786 52.037 -0.460 0.000 0.988 140 A CB -1.095 17.809 19.000 -0.161 0.000 1.141 140 A HN 1.761 nan 8.150 nan 0.000 0.552 141 G N -0.441 107.526 108.800 -1.388 0.000 2.168 141 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 141 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 141 G C 0.199 174.881 174.900 -0.362 0.000 0.977 141 G CA 0.612 45.231 45.100 -0.801 0.000 0.659 141 G HN 0.671 nan 8.290 nan 0.000 0.533 142 Q N 0.556 120.165 119.800 -0.319 0.000 2.386 142 Q HA 0.371 4.711 4.340 0.000 0.000 0.282 142 Q C 1.428 177.527 176.000 0.165 0.000 1.050 142 Q CA 0.868 56.693 55.803 0.036 0.000 0.918 142 Q CB 0.562 29.393 28.738 0.154 0.000 1.266 142 Q HN 0.555 nan 8.270 nan 0.000 0.423 143 D N 0.841 121.302 120.400 0.102 0.000 2.349 143 D HA 0.011 4.651 4.640 0.000 0.000 0.215 143 D C -0.085 176.262 176.300 0.079 0.000 1.016 143 D CA 0.487 54.538 54.000 0.085 0.000 0.870 143 D CB 0.337 41.167 40.800 0.049 0.000 0.917 143 D HN 0.387 nan 8.370 nan 0.000 0.524 144 I N 1.312 121.946 120.570 0.106 0.000 2.500 144 I HA 0.281 4.451 4.170 0.000 0.000 0.286 144 I C -0.634 175.570 176.117 0.144 0.000 1.063 144 I CA -1.135 60.224 61.300 0.099 0.000 1.062 144 I CB 2.304 40.359 38.000 0.092 0.000 1.223 144 I HN -0.156 nan 8.210 nan 0.000 0.435 145 V N 2.015 122.008 119.914 0.132 0.000 3.141 145 V HA 0.783 4.903 4.120 0.000 0.000 0.312 145 V C -0.647 175.534 176.094 0.146 0.000 1.157 145 V CA -0.641 61.780 62.300 0.202 0.000 1.041 145 V CB 2.035 34.012 31.823 0.257 0.000 1.071 145 V HN 0.655 nan 8.190 nan 0.000 0.441 146 S N 0.269 116.073 115.700 0.174 0.000 2.526 146 S HA 0.442 4.912 4.470 0.000 0.000 0.293 146 S C 0.109 174.806 174.600 0.162 0.000 1.092 146 S CA -0.519 57.762 58.200 0.135 0.000 0.980 146 S CB 1.503 64.761 63.200 0.098 0.000 1.048 146 S HN 1.002 nan 8.310 nan 0.000 0.483 147 N N 2.645 121.447 118.700 0.169 0.000 2.268 147 N HA 0.275 5.015 4.740 0.000 0.000 0.204 147 N C 0.776 176.467 175.510 0.302 0.000 1.124 147 N CA 0.512 53.676 53.050 0.190 0.000 0.838 147 N CB -0.100 38.395 38.487 0.014 0.000 0.994 147 N HN 0.882 nan 8.380 nan 0.000 0.489 148 A N 0.471 123.432 122.820 0.234 0.000 5.821 148 A HA -0.255 4.065 4.320 0.000 0.000 0.282 148 A C 0.225 177.943 177.584 0.224 0.000 2.032 148 A CA 0.982 53.128 52.037 0.182 0.000 0.715 148 A CB -1.902 17.175 19.000 0.129 0.000 1.178 148 A HN 0.597 nan 8.150 nan 0.000 0.370 149 S N -2.410 113.352 115.700 0.103 0.000 2.689 149 S HA 0.574 5.044 4.470 0.000 0.000 0.306 149 S C 1.015 175.552 174.600 -0.105 0.000 1.104 149 S CA -0.098 58.043 58.200 -0.098 0.000 0.973 149 S CB 1.241 64.397 63.200 -0.074 0.000 1.121 149 S HN 1.657 nan 8.310 nan 0.000 0.523 150 C N 0.931 120.063 119.300 -0.280 0.000 2.413 150 C HA -0.045 4.415 4.460 0.000 0.000 0.276 150 C C 2.884 177.831 174.990 -0.070 0.000 1.236 150 C CA 1.281 60.280 59.018 -0.032 0.000 1.735 150 C CB -1.963 25.850 27.740 0.122 0.000 2.031 150 C HN 0.994 nan 8.230 nan 0.000 0.474 151 T N 0.778 115.300 114.554 -0.053 0.000 2.746 151 T HA -0.146 4.204 4.350 0.000 0.000 0.267 151 T C 1.819 176.383 174.700 -0.227 0.000 1.039 151 T CA 2.102 64.060 62.100 -0.236 0.000 1.142 151 T CB -0.498 68.379 68.868 0.015 0.000 0.866 151 T HN 0.605 nan 8.240 nan 0.000 0.444 152 T N 2.298 116.795 114.554 -0.095 0.000 2.821 152 T HA -0.062 4.288 4.350 0.000 0.000 0.267 152 T C 1.946 176.614 174.700 -0.054 0.000 1.046 152 T CA 0.740 62.807 62.100 -0.056 0.000 1.139 152 T CB -0.275 68.590 68.868 -0.004 0.000 0.871 152 T HN 0.386 nan 8.240 nan 0.000 0.454 153 N N 0.300 118.983 118.700 -0.028 0.000 2.381 153 N HA -0.069 4.671 4.740 0.000 0.000 0.182 153 N C 2.079 177.531 175.510 -0.097 0.000 1.025 153 N CA 0.706 53.755 53.050 -0.001 0.000 0.888 153 N CB -0.177 38.386 38.487 0.126 0.000 0.965 153 N HN 0.401 nan 8.380 nan 0.000 0.438 154 C N 0.152 119.297 119.300 -0.260 0.000 2.522 154 C HA 0.111 4.571 4.460 0.000 0.000 0.280 154 C C 2.619 177.494 174.990 -0.191 0.000 1.303 154 C CA 0.009 58.834 59.018 -0.323 0.000 1.709 154 C CB -1.029 26.213 27.740 -0.830 0.000 2.071 154 C HN 0.317 nan 8.230 nan 0.000 0.492 155 L N 2.246 123.357 121.223 -0.187 0.000 2.027 155 L HA 0.176 4.516 4.340 0.000 0.000 0.206 155 L C 2.671 179.508 176.870 -0.055 0.000 1.074 155 L CA 2.522 57.302 54.840 -0.101 0.000 0.745 155 L CB -1.126 40.879 42.059 -0.090 0.000 0.898 155 L HN 0.382 nan 8.230 nan 0.000 0.433 156 A N 0.135 122.925 122.820 -0.050 0.000 1.865 156 A HA -0.137 4.183 4.320 0.000 0.000 0.217 156 A C 0.150 177.717 177.584 -0.027 0.000 1.191 156 A CA 2.114 54.133 52.037 -0.029 0.000 0.623 156 A CB -2.104 16.886 19.000 -0.017 0.000 0.826 156 A HN 0.435 nan 8.150 nan 0.000 0.444 157 P HA -0.139 nan 4.420 nan 0.000 0.215 157 P C 1.702 178.987 177.300 -0.025 0.000 1.153 157 P CA 1.002 64.081 63.100 -0.035 0.000 0.853 157 P CB -0.071 31.605 31.700 -0.039 0.000 0.788 158 L N -0.233 120.983 121.223 -0.011 0.000 2.027 158 L HA -0.066 4.274 4.340 0.000 0.000 0.206 158 L C 2.225 179.096 176.870 0.003 0.000 1.074 158 L CA 2.094 56.939 54.840 0.008 0.000 0.745 158 L CB -1.593 40.495 42.059 0.048 0.000 0.898 158 L HN -0.126 nan 8.230 nan 0.000 0.433 159 A N -0.541 122.280 122.820 0.001 0.000 1.940 159 A HA -0.286 4.034 4.320 0.000 0.000 0.219 159 A C 2.469 180.050 177.584 -0.005 0.000 1.176 159 A CA 2.097 54.138 52.037 0.005 0.000 0.631 159 A CB -0.671 18.329 19.000 0.000 0.000 0.814 159 A HN 0.544 nan 8.150 nan 0.000 0.446 160 K N -0.309 120.080 120.400 -0.019 0.000 2.025 160 K HA -0.088 4.232 4.320 0.000 0.000 0.207 160 K C 1.850 178.418 176.600 -0.053 0.000 1.049 160 K CA 1.587 57.855 56.287 -0.031 0.000 0.933 160 K CB -0.282 32.198 32.500 -0.032 0.000 0.714 160 K HN 0.240 nan 8.250 nan 0.000 0.438 161 V N 2.039 121.917 119.914 -0.060 0.000 2.287 161 V HA -0.291 3.829 4.120 0.000 0.000 0.248 161 V C 2.409 178.437 176.094 -0.110 0.000 1.053 161 V CA 1.487 63.729 62.300 -0.097 0.000 1.027 161 V CB -0.415 31.350 31.823 -0.097 0.000 0.646 161 V HN 0.337 nan 8.190 nan 0.000 0.447 162 I N 0.718 121.271 120.570 -0.028 0.000 2.179 162 I HA -0.214 3.956 4.170 0.000 0.000 0.242 162 I C 2.375 178.509 176.117 0.028 0.000 1.088 162 I CA 2.069 63.412 61.300 0.071 0.000 1.357 162 I CB -1.685 36.389 38.000 0.122 0.000 1.051 162 I HN 0.435 nan 8.210 nan 0.000 0.409 163 N N 1.284 119.984 118.700 0.001 0.000 2.084 163 N HA -0.195 4.545 4.740 0.000 0.000 0.190 163 N C 1.421 176.891 175.510 -0.068 0.000 1.030 163 N CA 1.630 54.676 53.050 -0.006 0.000 0.849 163 N CB -0.064 38.421 38.487 -0.002 0.000 1.012 163 N HN 0.187 nan 8.380 nan 0.000 0.423 164 D N -0.245 120.091 120.400 -0.107 0.000 2.149 164 D HA -0.108 4.532 4.640 0.000 0.000 0.198 164 D C 1.435 177.593 176.300 -0.237 0.000 0.990 164 D CA 0.849 54.766 54.000 -0.138 0.000 0.839 164 D CB -0.324 40.399 40.800 -0.128 0.000 0.948 164 D HN 0.399 nan 8.370 nan 0.000 0.460 165 N N -0.794 117.653 118.700 -0.421 0.000 2.251 165 N HA -0.024 4.716 4.740 0.000 0.000 0.181 165 N C 0.921 175.894 175.510 -0.896 0.000 1.019 165 N CA 0.723 53.283 53.050 -0.817 0.000 0.862 165 N CB 0.166 37.826 38.487 -1.379 0.000 0.992 165 N HN 0.213 nan 8.380 nan 0.000 0.429 166 F N -0.508 119.430 119.950 -0.020 0.000 2.767 166 F HA 0.387 4.914 4.527 0.000 0.000 0.323 166 F C 0.895 176.696 175.800 0.002 0.000 1.091 166 F CA -0.313 57.683 58.000 -0.007 0.000 1.192 166 F CB 0.196 39.194 39.000 -0.004 0.000 1.056 166 F HN -0.148 nan 8.300 nan 0.000 0.571 167 G N 2.484 111.344 108.800 0.100 0.000 3.429 167 G HA2 -0.230 3.730 3.960 0.000 0.000 0.605 167 G HA3 -0.230 3.730 3.960 0.000 0.000 0.605 167 G C -0.566 174.392 174.900 0.097 0.000 0.973 167 G CA -0.792 44.352 45.100 0.074 0.000 0.774 167 G HN 0.248 nan 8.290 nan 0.000 0.422 168 I N 3.543 124.157 120.570 0.074 0.000 2.337 168 I HA 0.194 4.364 4.170 0.000 0.000 0.291 168 I C 1.828 177.981 176.117 0.061 0.000 1.046 168 I CA -0.660 60.685 61.300 0.075 0.000 1.324 168 I CB 0.775 38.811 38.000 0.060 0.000 1.409 168 I HN 0.502 nan 8.210 nan 0.000 0.494 169 I N 5.291 125.903 120.570 0.069 0.000 2.277 169 I HA -0.078 4.092 4.170 0.000 0.000 0.243 169 I C 0.707 176.855 176.117 0.052 0.000 1.094 169 I CA 1.005 62.339 61.300 0.056 0.000 1.393 169 I CB 0.043 38.078 38.000 0.058 0.000 1.078 169 I HN 0.670 nan 8.210 nan 0.000 0.417 170 E N 0.065 120.305 120.200 0.068 0.000 2.388 170 E HA 0.576 4.926 4.350 0.000 0.000 0.282 170 E C -0.993 175.654 176.600 0.079 0.000 1.026 170 E CA -0.929 55.509 56.400 0.063 0.000 0.820 170 E CB 1.666 31.401 29.700 0.059 0.000 1.226 170 E HN 0.027 nan 8.360 nan 0.000 0.432 171 G N 1.335 110.171 108.800 0.060 0.000 2.696 171 G HA2 0.612 4.572 3.960 0.000 0.000 0.295 171 G HA3 0.612 4.572 3.960 0.000 0.000 0.295 171 G C -1.549 173.375 174.900 0.040 0.000 1.398 171 G CA -0.854 44.279 45.100 0.055 0.000 0.920 171 G HN 0.365 nan 8.290 nan 0.000 0.492 172 L N 0.911 122.155 121.223 0.035 0.000 2.386 172 L HA 0.719 5.059 4.340 0.000 0.000 0.271 172 L C -0.214 176.662 176.870 0.009 0.000 0.993 172 L CA -0.945 53.910 54.840 0.025 0.000 0.819 172 L CB 2.333 44.416 42.059 0.040 0.000 1.294 172 L HN 0.798 nan 8.230 nan 0.000 0.414 173 M N 1.132 120.734 119.600 0.003 0.000 2.644 173 M HA 0.792 5.272 4.480 0.000 0.000 0.304 173 M C -0.938 175.366 176.300 0.007 0.000 1.215 173 M CA -0.141 55.159 55.300 -0.000 0.000 0.871 173 M CB 2.283 34.879 32.600 -0.007 0.000 1.740 173 M HN 0.232 nan 8.290 nan 0.000 0.464 174 T N 0.724 115.292 114.554 0.022 0.000 2.886 174 T HA 0.641 4.991 4.350 0.000 0.000 0.292 174 T C -1.282 173.461 174.700 0.073 0.000 1.012 174 T CA -0.624 61.509 62.100 0.055 0.000 0.982 174 T CB 1.758 70.703 68.868 0.128 0.000 1.018 174 T HN 0.847 nan 8.240 nan 0.000 0.451 175 T N 2.227 116.843 114.554 0.105 0.000 2.786 175 T HA 0.509 4.859 4.350 0.000 0.000 0.283 175 T C -0.579 174.237 174.700 0.193 0.000 0.992 175 T CA -0.491 61.702 62.100 0.155 0.000 0.954 175 T CB 0.447 69.462 68.868 0.245 0.000 0.934 175 T HN 0.329 nan 8.240 nan 0.000 0.440 176 V N 7.582 127.579 119.914 0.139 0.000 2.356 176 V HA 0.292 4.412 4.120 0.000 0.000 0.258 176 V C 0.395 176.559 176.094 0.117 0.000 1.065 176 V CA -0.649 61.741 62.300 0.150 0.000 0.935 176 V CB -0.050 31.805 31.823 0.054 0.000 1.061 176 V HN 0.803 nan 8.190 nan 0.000 0.484 177 H N 3.802 122.911 119.070 0.066 0.000 2.458 177 H HA 0.661 5.217 4.556 0.000 0.000 0.330 177 H C 0.177 175.513 175.328 0.015 0.000 1.111 177 H CA -0.169 55.889 56.048 0.018 0.000 1.245 177 H CB 2.015 31.802 29.762 0.042 0.000 1.456 177 H HN 0.684 nan 8.280 nan 0.000 0.488 178 A N 3.597 126.435 122.820 0.030 0.000 2.406 178 A HA 0.189 4.509 4.320 0.000 0.000 0.243 178 A C 0.397 178.121 177.584 0.235 0.000 1.082 178 A CA -0.145 51.946 52.037 0.090 0.000 0.786 178 A CB -0.064 18.916 19.000 -0.033 0.000 1.029 178 A HN 0.776 nan 8.150 nan 0.000 0.495 179 T N 1.401 116.030 114.554 0.124 0.000 2.926 179 T HA 0.448 4.798 4.350 0.000 0.000 0.307 179 T C 0.754 175.513 174.700 0.099 0.000 1.059 179 T CA 0.843 63.002 62.100 0.098 0.000 1.122 179 T CB 0.247 69.150 68.868 0.058 0.000 0.972 179 T HN 1.032 nan 8.240 nan 0.000 0.545 180 T N -1.390 113.208 114.554 0.073 0.000 2.888 180 T HA 0.676 5.026 4.350 0.000 0.000 0.288 180 T C 1.516 176.239 174.700 0.039 0.000 1.063 180 T CA -0.429 61.710 62.100 0.064 0.000 1.010 180 T CB 1.279 70.183 68.868 0.059 0.000 1.214 180 T HN 0.416 nan 8.240 nan 0.000 0.533 181 A N 0.704 123.546 122.820 0.036 0.000 2.024 181 A HA -0.034 4.287 4.320 0.000 0.000 0.220 181 A C 2.329 179.928 177.584 0.025 0.000 1.164 181 A CA 2.381 54.437 52.037 0.031 0.000 0.643 181 A CB -1.755 17.264 19.000 0.031 0.000 0.806 181 A HN 1.185 nan 8.150 nan 0.000 0.451 182 T N -2.466 112.098 114.554 0.017 0.000 3.072 182 T HA 0.036 4.386 4.350 0.000 0.000 0.266 182 T C 0.950 175.659 174.700 0.014 0.000 1.127 182 T CA 0.629 62.737 62.100 0.013 0.000 1.107 182 T CB -0.218 68.651 68.868 0.001 0.000 0.910 182 T HN 0.614 nan 8.240 nan 0.000 0.513 183 Q N 0.677 120.486 119.800 0.016 0.000 2.316 183 Q HA 0.426 4.766 4.340 0.000 0.000 0.215 183 Q C -0.322 175.688 176.000 0.017 0.000 1.020 183 Q CA -0.682 55.131 55.803 0.017 0.000 0.970 183 Q CB 0.654 29.404 28.738 0.021 0.000 1.187 183 Q HN 0.147 nan 8.270 nan 0.000 0.546 184 K N 0.539 120.948 120.400 0.014 0.000 2.259 184 K HA 0.204 4.524 4.320 0.000 0.000 0.249 184 K C 0.736 177.342 176.600 0.011 0.000 0.942 184 K CA -0.251 56.042 56.287 0.010 0.000 0.816 184 K CB 1.632 34.132 32.500 -0.000 0.000 1.155 184 K HN 0.790 nan 8.250 nan 0.000 0.428 185 T N -2.377 112.182 114.554 0.010 0.000 2.867 185 T HA -0.029 4.321 4.350 0.000 0.000 0.268 185 T C 1.184 175.887 174.700 0.005 0.000 1.057 185 T CA 0.808 62.914 62.100 0.010 0.000 1.136 185 T CB -0.317 68.557 68.868 0.010 0.000 0.874 185 T HN 0.437 nan 8.240 nan 0.000 0.466 186 V N -2.119 117.795 119.914 -0.001 0.000 3.130 186 V HA 0.569 4.689 4.120 0.000 0.000 0.310 186 V C -1.538 174.548 176.094 -0.013 0.000 1.158 186 V CA -1.645 60.652 62.300 -0.006 0.000 1.029 186 V CB 1.612 33.430 31.823 -0.008 0.000 1.057 186 V HN -0.068 nan 8.190 nan 0.000 0.436 187 D N 2.104 122.494 120.400 -0.018 0.000 2.554 187 D HA 0.451 5.091 4.640 0.000 0.000 0.251 187 D C 0.428 176.701 176.300 -0.045 0.000 1.213 187 D CA 1.906 55.888 54.000 -0.030 0.000 0.900 187 D CB 0.525 41.304 40.800 -0.035 0.000 1.135 187 D HN 1.154 nan 8.370 nan 0.000 0.522 188 G N 2.050 110.818 108.800 -0.052 0.000 2.766 188 G HA2 0.617 4.577 3.960 0.000 0.000 0.288 188 G HA3 0.617 4.577 3.960 0.000 0.000 0.288 188 G C -2.834 172.003 174.900 -0.103 0.000 1.408 188 G CA -1.134 43.926 45.100 -0.067 0.000 0.852 188 G HN 0.233 nan 8.290 nan 0.000 0.487 189 P HA 0.266 nan 4.420 nan 0.000 0.271 189 P C -0.527 176.675 177.300 -0.163 0.000 1.226 189 P CA 0.176 63.146 63.100 -0.216 0.000 0.765 189 P CB 1.627 33.194 31.700 -0.221 0.000 0.835 190 S N 2.626 118.222 115.700 -0.174 0.000 2.605 190 S HA 0.117 4.587 4.470 0.000 0.000 0.142 190 S C 1.082 175.749 174.600 0.111 0.000 1.452 190 S CA -0.532 57.661 58.200 -0.012 0.000 1.240 190 S CB -0.622 62.602 63.200 0.041 0.000 1.538 190 S HN 0.380 nan 8.310 nan 0.000 0.394 191 H N 2.302 121.465 119.070 0.155 0.000 2.297 191 H HA -0.160 4.396 4.556 0.000 0.000 0.289 191 H C 1.469 176.981 175.328 0.306 0.000 1.105 191 H CA 2.167 58.362 56.048 0.245 0.000 1.219 191 H CB 0.108 29.954 29.762 0.140 0.000 1.351 191 H HN 0.566 nan 8.280 nan 0.000 0.481 192 K N -0.085 120.492 120.400 0.295 0.000 2.365 192 K HA -0.019 4.301 4.320 0.000 0.000 0.197 192 K C 0.136 176.780 176.600 0.073 0.000 1.042 192 K CA 0.702 57.074 56.287 0.142 0.000 0.987 192 K CB 0.525 33.078 32.500 0.089 0.000 0.779 192 K HN 0.099 nan 8.250 nan 0.000 0.484 193 D N -0.873 119.617 120.400 0.150 0.000 2.381 193 D HA 0.051 4.691 4.640 0.000 0.000 0.245 193 D C 0.032 176.477 176.300 0.242 0.000 1.297 193 D CA -0.565 53.496 54.000 0.101 0.000 0.931 193 D CB 0.166 40.996 40.800 0.050 0.000 1.334 193 D HN -0.126 nan 8.370 nan 0.000 0.535 194 W N 2.622 123.915 121.300 -0.012 0.000 2.335 194 W HA -0.059 4.601 4.660 0.000 0.000 0.311 194 W C 1.999 178.507 176.519 -0.018 0.000 1.213 194 W CA 0.609 57.942 57.345 -0.019 0.000 1.274 194 W CB -0.678 28.775 29.460 -0.012 0.000 1.148 194 W HN 0.433 nan 8.180 nan 0.000 0.498 195 R N -0.542 120.090 120.500 0.220 0.000 2.105 195 R HA -0.116 4.224 4.340 0.000 0.000 0.239 195 R C 2.374 178.725 176.300 0.085 0.000 1.135 195 R CA 1.507 57.681 56.100 0.124 0.000 0.967 195 R CB -1.343 29.005 30.300 0.080 0.000 0.861 195 R HN 0.253 nan 8.270 nan 0.000 0.442 196 G N 0.072 108.919 108.800 0.078 0.000 2.586 196 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 196 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 196 G C 1.236 176.161 174.900 0.041 0.000 1.128 196 G CA 0.707 45.836 45.100 0.049 0.000 0.774 196 G HN 0.464 nan 8.290 nan 0.000 0.543 197 G N -0.129 108.697 108.800 0.044 0.000 2.838 197 G HA2 0.081 4.041 3.960 0.000 0.000 0.210 197 G HA3 0.081 4.041 3.960 0.000 0.000 0.210 197 G C 0.882 175.781 174.900 -0.001 0.000 1.153 197 G CA -0.536 44.568 45.100 0.007 0.000 0.778 197 G HN 0.165 nan 8.290 nan 0.000 0.539 198 R N 1.086 121.595 120.500 0.015 0.000 2.590 198 R HA 0.210 4.550 4.340 0.000 0.000 0.274 198 R C 0.881 177.189 176.300 0.013 0.000 1.061 198 R CA -0.475 55.632 56.100 0.012 0.000 1.081 198 R CB -0.142 30.174 30.300 0.027 0.000 0.984 198 R HN 0.092 nan 8.270 nan 0.000 0.448 199 G N 1.245 110.049 108.800 0.007 0.000 2.093 199 G HA2 0.042 4.002 3.960 0.000 0.000 0.257 199 G HA3 0.042 4.002 3.960 0.000 0.000 0.257 199 G C 1.101 176.012 174.900 0.018 0.000 1.004 199 G CA 0.385 45.490 45.100 0.009 0.000 0.949 199 G HN 0.719 nan 8.290 nan 0.000 0.400 200 A N 2.724 125.556 122.820 0.020 0.000 1.930 200 A HA -0.041 4.279 4.320 0.000 0.000 0.217 200 A C 2.675 180.275 177.584 0.027 0.000 1.175 200 A CA 2.165 54.218 52.037 0.027 0.000 0.627 200 A CB -0.409 18.608 19.000 0.028 0.000 0.815 200 A HN 1.392 nan 8.150 nan 0.000 0.443 201 S N -1.097 114.615 115.700 0.020 0.000 2.561 201 S HA -0.043 4.427 4.470 0.000 0.000 0.225 201 S C 1.518 176.127 174.600 0.015 0.000 0.977 201 S CA 0.986 59.196 58.200 0.017 0.000 0.926 201 S CB -0.164 63.043 63.200 0.012 0.000 0.769 201 S HN 0.677 nan 8.310 nan 0.000 0.533 202 Q N 0.500 120.309 119.800 0.015 0.000 2.378 202 Q HA 0.340 4.680 4.340 0.000 0.000 0.216 202 Q C -0.199 175.811 176.000 0.017 0.000 0.892 202 Q CA 0.089 55.899 55.803 0.013 0.000 0.931 202 Q CB 0.358 29.102 28.738 0.010 0.000 1.086 202 Q HN 0.501 nan 8.270 nan 0.000 0.528 203 N N 0.142 118.857 118.700 0.025 0.000 2.312 203 N HA 0.423 5.163 4.740 0.000 0.000 0.296 203 N C -1.128 174.410 175.510 0.046 0.000 1.193 203 N CA -0.526 52.544 53.050 0.034 0.000 0.773 203 N CB 2.053 40.564 38.487 0.041 0.000 1.435 203 N HN -0.046 nan 8.380 nan 0.000 0.484 204 I N 1.932 122.533 120.570 0.052 0.000 2.321 204 I HA 0.374 4.544 4.170 0.000 0.000 0.291 204 I C -0.248 175.952 176.117 0.137 0.000 0.998 204 I CA -0.395 60.950 61.300 0.076 0.000 1.227 204 I CB 0.829 38.834 38.000 0.008 0.000 1.368 204 I HN 0.244 nan 8.210 nan 0.000 0.466 205 I N 8.635 129.310 120.570 0.176 0.000 2.382 205 I HA 0.328 4.498 4.170 0.000 0.000 0.285 205 I C -2.390 173.825 176.117 0.162 0.000 1.007 205 I CA -2.077 59.315 61.300 0.154 0.000 1.142 205 I CB 1.574 39.627 38.000 0.089 0.000 1.289 205 I HN 0.206 nan 8.210 nan 0.000 0.453 206 P HA 0.071 nan 4.420 nan 0.000 0.268 206 P C -0.586 176.644 177.300 -0.116 0.000 1.205 206 P CA 0.119 63.157 63.100 -0.102 0.000 0.771 206 P CB 0.822 32.488 31.700 -0.057 0.000 0.858 207 S N 1.745 117.323 115.700 -0.204 0.000 2.536 207 S HA 0.498 4.968 4.470 0.000 0.000 0.271 207 S C -0.703 173.804 174.600 -0.156 0.000 1.134 207 S CA -0.534 57.585 58.200 -0.136 0.000 0.897 207 S CB 0.748 63.886 63.200 -0.104 0.000 1.094 207 S HN 0.231 nan 8.310 nan 0.000 0.473 208 S N 1.913 117.544 115.700 -0.115 0.000 2.601 208 S HA 0.713 5.183 4.470 0.000 0.000 0.271 208 S C -0.285 174.261 174.600 -0.090 0.000 1.305 208 S CA -0.350 57.788 58.200 -0.103 0.000 1.022 208 S CB 1.351 64.501 63.200 -0.082 0.000 0.940 208 S HN 0.801 nan 8.310 nan 0.000 0.525 209 T N 0.404 114.912 114.554 -0.077 0.000 3.767 209 T HA 0.431 4.781 4.350 0.000 0.000 0.360 209 T C 0.028 174.701 174.700 -0.046 0.000 1.181 209 T CA -0.415 61.650 62.100 -0.059 0.000 1.110 209 T CB 0.387 69.224 68.868 -0.053 0.000 1.201 209 T HN 0.678 nan 8.240 nan 0.000 0.474 210 G N 2.378 111.158 108.800 -0.033 0.000 3.678 210 G HA2 0.486 4.446 3.960 0.000 0.000 0.287 210 G HA3 0.486 4.446 3.960 0.000 0.000 0.287 210 G C 1.356 176.241 174.900 -0.025 0.000 1.280 210 G CA 0.333 45.416 45.100 -0.029 0.000 1.118 210 G HN 1.046 nan 8.290 nan 0.000 0.563 211 A N 0.910 123.715 122.820 -0.025 0.000 1.917 211 A HA 0.095 4.415 4.320 0.000 0.000 0.219 211 A C 2.736 180.305 177.584 -0.025 0.000 1.182 211 A CA 2.271 54.294 52.037 -0.023 0.000 0.633 211 A CB -0.456 18.531 19.000 -0.022 0.000 0.819 211 A HN 0.779 nan 8.150 nan 0.000 0.448 212 A N -0.670 122.135 122.820 -0.024 0.000 1.873 212 A HA -0.108 4.212 4.320 0.000 0.000 0.215 212 A C 2.088 179.662 177.584 -0.017 0.000 1.186 212 A CA 2.211 54.235 52.037 -0.021 0.000 0.616 212 A CB -0.395 18.595 19.000 -0.017 0.000 0.823 212 A HN 0.408 nan 8.150 nan 0.000 0.442 213 K N 0.117 120.507 120.400 -0.018 0.000 2.097 213 K HA 0.037 4.357 4.320 0.000 0.000 0.206 213 K C 1.925 178.514 176.600 -0.017 0.000 1.049 213 K CA 1.381 57.658 56.287 -0.016 0.000 0.933 213 K CB -0.530 31.959 32.500 -0.018 0.000 0.717 213 K HN 0.360 nan 8.250 nan 0.000 0.442 214 A N -0.038 122.770 122.820 -0.019 0.000 2.125 214 A HA -0.085 4.235 4.320 0.000 0.000 0.219 214 A C 2.095 179.667 177.584 -0.020 0.000 1.156 214 A CA 1.406 53.432 52.037 -0.020 0.000 0.671 214 A CB -0.557 18.434 19.000 -0.016 0.000 0.794 214 A HN 0.115 nan 8.150 nan 0.000 0.459 215 V N -0.211 119.692 119.914 -0.018 0.000 2.490 215 V HA -0.185 3.935 4.120 0.000 0.000 0.250 215 V C 2.675 178.760 176.094 -0.015 0.000 1.061 215 V CA 1.759 64.050 62.300 -0.015 0.000 1.064 215 V CB -1.198 30.616 31.823 -0.015 0.000 0.670 215 V HN 0.620 nan 8.190 nan 0.000 0.461 216 G N -0.485 108.306 108.800 -0.015 0.000 2.559 216 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 216 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 216 G C 1.647 176.534 174.900 -0.021 0.000 1.126 216 G CA 0.355 45.446 45.100 -0.014 0.000 0.778 216 G HN 0.379 nan 8.290 nan 0.000 0.543 217 K N 0.354 120.736 120.400 -0.031 0.000 2.078 217 K HA 0.037 4.357 4.320 0.000 0.000 0.203 217 K C 2.701 179.265 176.600 -0.060 0.000 1.043 217 K CA 1.262 57.520 56.287 -0.049 0.000 0.960 217 K CB -0.835 31.628 32.500 -0.061 0.000 0.761 217 K HN 0.365 nan 8.250 nan 0.000 0.448 218 V N -0.932 118.951 119.914 -0.051 0.000 3.041 218 V HA 0.111 4.231 4.120 0.000 0.000 0.260 218 V C 1.135 177.226 176.094 -0.004 0.000 1.105 218 V CA 0.805 63.083 62.300 -0.037 0.000 1.125 218 V CB -0.450 31.370 31.823 -0.006 0.000 0.730 218 V HN 0.049 nan 8.190 nan 0.000 0.479 219 L N 1.895 123.114 121.223 -0.008 0.000 2.488 219 L HA 0.393 4.733 4.340 0.000 0.000 0.250 219 L C -1.519 175.348 176.870 -0.005 0.000 1.280 219 L CA -1.339 53.501 54.840 -0.001 0.000 0.929 219 L CB 1.960 44.018 42.059 -0.001 0.000 1.200 219 L HN 0.016 nan 8.230 nan 0.000 0.495 220 P HA -0.249 nan 4.420 nan 0.000 0.218 220 P C 1.018 178.316 177.300 -0.003 0.000 1.146 220 P CA 1.375 64.471 63.100 -0.006 0.000 0.820 220 P CB 0.227 31.924 31.700 -0.004 0.000 0.778 221 E N 0.415 120.615 120.200 -0.001 0.000 2.268 221 E HA -0.120 4.230 4.350 0.000 0.000 0.195 221 E C 1.750 178.351 176.600 0.002 0.000 0.995 221 E CA 0.831 57.231 56.400 0.000 0.000 0.836 221 E CB -0.878 28.822 29.700 -0.001 0.000 0.763 221 E HN 0.359 nan 8.360 nan 0.000 0.491 222 L N 1.163 122.386 121.223 0.001 0.000 2.640 222 L HA 0.149 4.489 4.340 0.000 0.000 0.230 222 L C 1.037 177.908 176.870 0.001 0.000 1.123 222 L CA -0.437 54.405 54.840 0.003 0.000 0.900 222 L CB -0.182 41.878 42.059 0.003 0.000 1.146 222 L HN 0.026 nan 8.230 nan 0.000 0.484 223 N N 1.570 120.269 118.700 -0.002 0.000 2.359 223 N HA -0.071 4.669 4.740 0.000 0.000 0.261 223 N C 1.160 176.669 175.510 -0.001 0.000 1.267 223 N CA 1.479 54.527 53.050 -0.004 0.000 0.864 223 N CB 0.878 39.361 38.487 -0.006 0.000 1.063 223 N HN 0.382 nan 8.380 nan 0.000 0.474 224 G N 3.426 112.225 108.800 -0.002 0.000 2.184 224 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 224 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 224 G C 0.786 175.689 174.900 0.005 0.000 0.975 224 G CA 0.613 45.713 45.100 0.000 0.000 0.642 224 G HN 0.698 nan 8.290 nan 0.000 0.536 225 K N -0.735 119.669 120.400 0.008 0.000 2.353 225 K HA 0.496 4.816 4.320 0.000 0.000 0.195 225 K C 0.572 177.183 176.600 0.017 0.000 1.031 225 K CA 0.230 56.526 56.287 0.015 0.000 1.079 225 K CB 0.594 33.105 32.500 0.019 0.000 0.857 225 K HN 0.391 nan 8.250 nan 0.000 0.535 226 L N -0.280 120.949 121.223 0.010 0.000 2.422 226 L HA 0.455 4.796 4.340 0.000 0.000 0.264 226 L C -0.404 176.467 176.870 0.001 0.000 0.984 226 L CA -0.708 54.137 54.840 0.008 0.000 0.819 226 L CB 2.385 44.447 42.059 0.005 0.000 1.330 226 L HN -0.178 nan 8.230 nan 0.000 0.410 227 T N 0.229 114.783 114.554 0.000 0.000 2.711 227 T HA 0.879 5.229 4.350 0.000 0.000 0.302 227 T C -0.972 173.722 174.700 -0.010 0.000 1.373 227 T CA 0.180 62.275 62.100 -0.008 0.000 1.000 227 T CB 2.102 70.965 68.868 -0.009 0.000 1.483 227 T HN 1.032 nan 8.240 nan 0.000 0.499 228 G N 0.482 109.269 108.800 -0.021 0.000 2.325 228 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 228 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 228 G C -1.659 173.208 174.900 -0.054 0.000 1.274 228 G CA -0.050 45.034 45.100 -0.028 0.000 0.857 228 G HN 1.088 nan 8.290 nan 0.000 0.499 229 M N -1.595 117.959 119.600 -0.077 0.000 3.223 229 M HA 0.981 5.461 4.480 0.000 0.000 0.282 229 M C -0.355 175.849 176.300 -0.160 0.000 1.346 229 M CA -0.574 54.642 55.300 -0.139 0.000 0.789 229 M CB 1.150 33.627 32.600 -0.205 0.000 1.724 229 M HN 2.083 nan 8.290 nan 0.000 0.447 230 A N -0.285 122.378 122.820 -0.263 0.000 2.569 230 A HA 0.933 5.253 4.320 0.000 0.000 0.290 230 A C -2.066 175.274 177.584 -0.407 0.000 1.136 230 A CA -0.622 51.295 52.037 -0.200 0.000 0.710 230 A CB 1.344 20.309 19.000 -0.059 0.000 1.303 230 A HN 0.699 nan 8.150 nan 0.000 0.413 231 F N 1.000 120.972 119.950 0.038 0.000 2.539 231 F HA 0.498 5.025 4.527 0.000 0.000 0.328 231 F C 0.390 176.222 175.800 0.053 0.000 1.148 231 F CA -0.541 57.478 58.000 0.032 0.000 0.940 231 F CB 1.853 40.868 39.000 0.024 0.000 1.194 231 F HN 0.385 nan 8.300 nan 0.000 0.438 232 R N 2.717 123.336 120.500 0.198 0.000 2.340 232 R HA 0.635 4.975 4.340 0.000 0.000 0.300 232 R C -0.492 175.895 176.300 0.145 0.000 1.069 232 R CA -0.418 55.772 56.100 0.150 0.000 0.984 232 R CB 1.311 31.657 30.300 0.077 0.000 1.003 232 R HN 0.542 nan 8.270 nan 0.000 0.459 233 V N 0.376 120.365 119.914 0.126 0.000 3.074 233 V HA 0.565 4.685 4.120 0.000 0.000 0.314 233 V C -2.380 173.752 176.094 0.064 0.000 1.117 233 V CA -2.701 59.650 62.300 0.085 0.000 1.014 233 V CB 2.298 34.162 31.823 0.069 0.000 1.057 233 V HN 0.456 nan 8.190 nan 0.000 0.438 234 P HA 0.179 nan 4.420 nan 0.000 0.246 234 P C -0.137 177.179 177.300 0.026 0.000 1.675 234 P CA 0.556 63.675 63.100 0.032 0.000 0.908 234 P CB -0.951 30.763 31.700 0.023 0.000 1.890 235 T N -3.413 111.159 114.554 0.031 0.000 2.893 235 T HA 0.455 4.805 4.350 0.000 0.000 0.291 235 T C -2.140 172.568 174.700 0.013 0.000 1.028 235 T CA -2.373 59.738 62.100 0.017 0.000 0.995 235 T CB 2.378 71.258 68.868 0.020 0.000 1.051 235 T HN -0.166 nan 8.240 nan 0.000 0.470 236 P HA 0.117 nan 4.420 nan 0.000 0.224 236 P C 0.005 177.293 177.300 -0.020 0.000 1.157 236 P CA 0.606 63.698 63.100 -0.012 0.000 0.799 236 P CB 0.119 31.799 31.700 -0.033 0.000 0.809 237 N N -1.713 116.967 118.700 -0.033 0.000 2.859 237 N HA 0.342 5.082 4.740 0.000 0.000 0.250 237 N C -1.958 173.522 175.510 -0.049 0.000 1.341 237 N CA -0.391 52.635 53.050 -0.040 0.000 0.881 237 N CB 1.280 39.737 38.487 -0.051 0.000 1.516 237 N HN -0.276 nan 8.380 nan 0.000 0.503 238 V N 0.429 120.289 119.914 -0.090 0.000 3.242 238 V HA -0.108 4.012 4.120 0.000 0.000 0.467 238 V C -0.509 175.456 176.094 -0.215 0.000 0.682 238 V CA 0.201 62.437 62.300 -0.106 0.000 2.006 238 V CB -1.531 30.308 31.823 0.027 0.000 2.468 238 V HN 0.767 nan 8.190 nan 0.000 0.497 239 S N 2.586 117.954 115.700 -0.553 0.000 2.798 239 S HA 0.937 5.407 4.470 0.000 0.000 0.312 239 S C -0.333 174.034 174.600 -0.388 0.000 1.122 239 S CA -0.305 57.538 58.200 -0.595 0.000 0.949 239 S CB 2.525 65.002 63.200 -1.204 0.000 1.235 239 S HN 1.681 nan 8.310 nan 0.000 0.552 240 V N 1.591 121.379 119.914 -0.210 0.000 2.851 240 V HA 0.651 4.771 4.120 0.000 0.000 0.307 240 V C -1.241 174.825 176.094 -0.047 0.000 1.129 240 V CA -0.711 61.455 62.300 -0.223 0.000 0.932 240 V CB 1.784 33.093 31.823 -0.856 0.000 1.024 240 V HN 0.838 nan 8.190 nan 0.000 0.426 241 V N 2.725 122.630 119.914 -0.015 0.000 2.539 241 V HA 0.771 4.891 4.120 0.000 0.000 0.292 241 V C -0.558 175.465 176.094 -0.118 0.000 1.045 241 V CA -0.236 62.052 62.300 -0.020 0.000 0.945 241 V CB 1.721 33.528 31.823 -0.026 0.000 0.993 241 V HN 0.934 nan 8.190 nan 0.000 0.464 242 D N 4.185 124.541 120.400 -0.073 0.000 2.454 242 D HA 0.375 5.015 4.640 0.000 0.000 0.247 242 D C -1.187 175.084 176.300 -0.049 0.000 1.129 242 D CA -0.346 53.603 54.000 -0.085 0.000 0.877 242 D CB 1.617 42.376 40.800 -0.068 0.000 1.082 242 D HN 0.686 nan 8.370 nan 0.000 0.537 243 L N 3.720 124.915 121.223 -0.047 0.000 2.280 243 L HA 0.505 4.845 4.340 0.000 0.000 0.287 243 L C -0.697 176.143 176.870 -0.051 0.000 1.023 243 L CA -0.109 54.714 54.840 -0.029 0.000 0.819 243 L CB 1.553 43.610 42.059 -0.003 0.000 1.212 243 L HN 0.208 nan 8.230 nan 0.000 0.420 244 T N 5.571 120.083 114.554 -0.069 0.000 2.743 244 T HA 0.636 4.986 4.350 0.000 0.000 0.292 244 T C -0.401 174.245 174.700 -0.089 0.000 0.972 244 T CA -0.377 61.631 62.100 -0.154 0.000 0.967 244 T CB 0.871 69.632 68.868 -0.179 0.000 0.926 244 T HN 0.542 nan 8.240 nan 0.000 0.459 245 V N 1.633 121.487 119.914 -0.100 0.000 2.962 245 V HA 0.700 4.820 4.120 0.000 0.000 0.313 245 V C -0.636 175.531 176.094 0.122 0.000 1.099 245 V CA -1.517 60.802 62.300 0.031 0.000 0.971 245 V CB 2.076 33.928 31.823 0.048 0.000 1.028 245 V HN 0.708 nan 8.190 nan 0.000 0.430 246 R N 2.680 123.308 120.500 0.214 0.000 2.294 246 R HA 0.720 5.060 4.340 0.000 0.000 0.319 246 R C -1.072 175.317 176.300 0.150 0.000 0.984 246 R CA -0.572 55.684 56.100 0.259 0.000 0.861 246 R CB 1.646 32.071 30.300 0.209 0.000 1.104 246 R HN 0.703 nan 8.270 nan 0.000 0.451 247 L N 2.102 123.404 121.223 0.131 0.000 2.322 247 L HA 0.248 4.588 4.340 0.000 0.000 0.279 247 L C 1.381 178.309 176.870 0.097 0.000 1.036 247 L CA -0.451 54.456 54.840 0.112 0.000 0.807 247 L CB 1.577 43.688 42.059 0.087 0.000 1.226 247 L HN 0.604 nan 8.230 nan 0.000 0.433 248 E N 1.912 122.173 120.200 0.102 0.000 2.046 248 E HA -0.053 4.297 4.350 0.000 0.000 0.190 248 E C -0.051 176.599 176.600 0.083 0.000 0.982 248 E CA 1.514 57.962 56.400 0.079 0.000 0.800 248 E CB 0.305 30.048 29.700 0.071 0.000 0.756 248 E HN 0.395 nan 8.360 nan 0.000 0.449 249 K N 0.339 120.811 120.400 0.121 0.000 2.213 249 K HA 0.536 4.856 4.320 0.000 0.000 0.270 249 K C -0.786 175.873 176.600 0.099 0.000 1.002 249 K CA -0.279 56.082 56.287 0.123 0.000 0.868 249 K CB 1.794 34.397 32.500 0.172 0.000 1.093 249 K HN 0.190 nan 8.250 nan 0.000 0.454 250 A N 2.288 125.140 122.820 0.053 0.000 2.565 250 A HA 0.382 4.702 4.320 0.000 0.000 0.237 250 A C -0.220 177.333 177.584 -0.052 0.000 1.053 250 A CA 0.274 52.314 52.037 0.005 0.000 0.755 250 A CB -0.030 18.978 19.000 0.014 0.000 0.980 250 A HN 0.734 nan 8.150 nan 0.000 0.506 251 A N 2.773 125.492 122.820 -0.169 0.000 2.456 251 A HA 0.641 4.961 4.320 0.000 0.000 0.288 251 A C 0.151 177.592 177.584 -0.238 0.000 1.042 251 A CA 0.069 51.899 52.037 -0.344 0.000 0.738 251 A CB 0.356 18.707 19.000 -1.082 0.000 1.266 251 A HN 1.802 nan 8.150 nan 0.000 0.407 252 T N -0.126 114.352 114.554 -0.127 0.000 2.748 252 T HA 0.206 4.556 4.350 0.000 0.000 0.304 252 T C 0.956 175.642 174.700 -0.025 0.000 1.041 252 T CA 0.434 62.515 62.100 -0.031 0.000 1.033 252 T CB 0.237 69.111 68.868 0.010 0.000 0.995 252 T HN 0.686 nan 8.240 nan 0.000 0.536 253 Y N 0.618 120.891 120.300 -0.045 0.000 2.242 253 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 253 Y C 2.584 178.503 175.900 0.031 0.000 1.137 253 Y CA 2.005 60.100 58.100 -0.007 0.000 1.181 253 Y CB -0.328 38.146 38.460 0.024 0.000 0.989 253 Y HN 0.869 nan 8.280 nan 0.000 0.527 254 E N 0.328 120.573 120.200 0.075 0.000 2.110 254 E HA -0.220 4.130 4.350 0.000 0.000 0.193 254 E C 2.001 178.584 176.600 -0.027 0.000 0.988 254 E CA 1.744 58.166 56.400 0.037 0.000 0.804 254 E CB -0.266 29.478 29.700 0.073 0.000 0.745 254 E HN 0.612 nan 8.360 nan 0.000 0.458 255 Q N -0.437 119.338 119.800 -0.041 0.000 2.119 255 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 255 Q C 2.307 178.313 176.000 0.010 0.000 0.972 255 Q CA 1.344 57.145 55.803 -0.003 0.000 0.847 255 Q CB -0.062 28.674 28.738 -0.003 0.000 0.903 255 Q HN 0.394 nan 8.270 nan 0.000 0.433 256 I N 0.728 121.193 120.570 -0.174 0.000 2.202 256 I HA -0.290 3.880 4.170 0.000 0.000 0.242 256 I C 2.113 178.096 176.117 -0.223 0.000 1.091 256 I CA 1.204 62.398 61.300 -0.178 0.000 1.368 256 I CB -0.173 37.619 38.000 -0.347 0.000 1.058 256 I HN 0.116 nan 8.210 nan 0.000 0.410 257 K N 0.984 121.228 120.400 -0.260 0.000 2.026 257 K HA -0.158 4.162 4.320 0.000 0.000 0.208 257 K C 2.271 178.804 176.600 -0.111 0.000 1.048 257 K CA 1.607 57.844 56.287 -0.084 0.000 0.929 257 K CB -0.350 32.223 32.500 0.121 0.000 0.713 257 K HN 0.307 nan 8.250 nan 0.000 0.439 258 A N 1.694 124.458 122.820 -0.093 0.000 1.933 258 A HA -0.118 4.202 4.320 0.000 0.000 0.218 258 A C 2.409 179.907 177.584 -0.145 0.000 1.175 258 A CA 1.852 53.816 52.037 -0.121 0.000 0.628 258 A CB -0.643 18.326 19.000 -0.051 0.000 0.814 258 A HN 0.346 nan 8.150 nan 0.000 0.444 259 A N -0.673 122.097 122.820 -0.084 0.000 1.898 259 A HA 0.028 4.348 4.320 0.000 0.000 0.216 259 A C 2.213 179.691 177.584 -0.176 0.000 1.181 259 A CA 1.749 53.727 52.037 -0.100 0.000 0.620 259 A CB -0.812 18.179 19.000 -0.016 0.000 0.819 259 A HN 0.380 nan 8.150 nan 0.000 0.442 260 V N 0.056 119.820 119.914 -0.251 0.000 2.379 260 V HA -0.215 3.905 4.120 0.000 0.000 0.245 260 V C 2.495 178.442 176.094 -0.245 0.000 1.044 260 V CA 2.240 64.363 62.300 -0.295 0.000 1.036 260 V CB -0.593 30.850 31.823 -0.633 0.000 0.664 260 V HN 0.664 nan 8.190 nan 0.000 0.453 261 K N 0.340 120.480 120.400 -0.434 0.000 2.057 261 K HA -0.165 4.155 4.320 0.000 0.000 0.207 261 K C 2.198 178.608 176.600 -0.317 0.000 1.049 261 K CA 1.479 57.370 56.287 -0.660 0.000 0.931 261 K CB -0.312 31.560 32.500 -1.046 0.000 0.714 261 K HN 0.425 nan 8.250 nan 0.000 0.440 262 A N 1.018 123.694 122.820 -0.239 0.000 1.877 262 A HA -0.126 4.194 4.320 0.000 0.000 0.216 262 A C 2.323 179.835 177.584 -0.120 0.000 1.186 262 A CA 1.950 53.894 52.037 -0.155 0.000 0.620 262 A CB -0.854 18.067 19.000 -0.131 0.000 0.822 262 A HN 0.472 nan 8.150 nan 0.000 0.443 263 A N -0.347 122.401 122.820 -0.120 0.000 1.930 263 A HA 0.221 4.541 4.320 0.000 0.000 0.217 263 A C 2.439 179.986 177.584 -0.062 0.000 1.175 263 A CA 1.861 53.845 52.037 -0.089 0.000 0.627 263 A CB -0.875 18.070 19.000 -0.092 0.000 0.815 263 A HN 1.061 nan 8.150 nan 0.000 0.443 264 A N -0.131 122.656 122.820 -0.055 0.000 2.015 264 A HA -0.104 4.216 4.320 0.000 0.000 0.219 264 A C 1.744 179.321 177.584 -0.012 0.000 1.163 264 A CA 1.491 53.525 52.037 -0.005 0.000 0.646 264 A CB -0.333 18.701 19.000 0.058 0.000 0.806 264 A HN 0.646 nan 8.150 nan 0.000 0.448 265 E N -1.061 119.113 120.200 -0.043 0.000 2.474 265 E HA 0.218 4.568 4.350 0.000 0.000 0.195 265 E C 1.279 177.857 176.600 -0.037 0.000 1.039 265 E CA 0.188 56.567 56.400 -0.036 0.000 0.881 265 E CB 0.387 30.056 29.700 -0.052 0.000 0.970 265 E HN 0.540 nan 8.360 nan 0.000 0.486 266 G N 1.120 109.894 108.800 -0.044 0.000 3.069 266 G HA2 -0.061 3.900 3.960 0.000 0.000 0.205 266 G HA3 -0.061 3.900 3.960 0.000 0.000 0.205 266 G C 0.793 175.671 174.900 -0.038 0.000 1.771 266 G CA -0.146 44.929 45.100 -0.041 0.000 0.739 266 G HN 0.104 nan 8.290 nan 0.000 0.784 267 E N -0.307 119.867 120.200 -0.043 0.000 2.171 267 E HA -0.118 4.232 4.350 0.000 0.000 0.197 267 E C 1.741 178.315 176.600 -0.044 0.000 0.997 267 E CA 1.082 57.458 56.400 -0.040 0.000 0.810 267 E CB -0.157 29.517 29.700 -0.044 0.000 0.738 267 E HN 0.406 nan 8.360 nan 0.000 0.467 268 M N 0.793 120.365 119.600 -0.046 0.000 2.560 268 M HA 0.154 4.634 4.480 0.000 0.000 0.297 268 M C 0.094 176.373 176.300 -0.034 0.000 1.201 268 M CA -0.265 55.006 55.300 -0.048 0.000 0.973 268 M CB 0.590 33.161 32.600 -0.047 0.000 1.401 268 M HN -0.156 nan 8.290 nan 0.000 0.497 269 K N 1.073 121.457 120.400 -0.028 0.000 2.484 269 K HA 0.154 4.474 4.320 0.000 0.000 0.280 269 K C 1.159 177.750 176.600 -0.016 0.000 1.013 269 K CA 1.396 57.675 56.287 -0.013 0.000 1.029 269 K CB 0.329 32.822 32.500 -0.012 0.000 0.902 269 K HN 0.476 nan 8.250 nan 0.000 0.481 270 G N 1.843 110.643 108.800 0.001 0.000 2.268 270 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 270 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 270 G C 0.561 175.454 174.900 -0.012 0.000 1.010 270 G CA 0.504 45.602 45.100 -0.004 0.000 0.618 270 G HN 0.775 nan 8.290 nan 0.000 0.516 271 V N -2.443 117.455 119.914 -0.026 0.000 2.806 271 V HA 0.740 4.860 4.120 0.000 0.000 0.239 271 V C 1.017 177.111 176.094 0.000 0.000 1.113 271 V CA 1.137 63.414 62.300 -0.037 0.000 1.137 271 V CB 0.260 32.026 31.823 -0.095 0.000 0.865 271 V HN 0.851 nan 8.190 nan 0.000 0.482 272 L N 2.398 123.627 121.223 0.010 0.000 2.287 272 L HA 0.914 5.254 4.340 0.000 0.000 0.287 272 L C 0.262 177.185 176.870 0.089 0.000 1.022 272 L CA 0.166 55.033 54.840 0.044 0.000 0.814 272 L CB 0.720 42.793 42.059 0.023 0.000 1.217 272 L HN 0.352 nan 8.230 nan 0.000 0.420 273 G N 3.244 112.125 108.800 0.136 0.000 2.552 273 G HA2 0.498 4.458 3.960 0.000 0.000 0.324 273 G HA3 0.498 4.458 3.960 0.000 0.000 0.324 273 G C -2.113 172.967 174.900 0.301 0.000 1.217 273 G CA -0.372 44.843 45.100 0.191 0.000 0.989 273 G HN 0.606 nan 8.290 nan 0.000 0.490 274 Y N -0.429 119.974 120.300 0.171 0.000 2.479 274 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 274 Y C -0.617 175.415 175.900 0.220 0.000 1.055 274 Y CA -0.541 57.695 58.100 0.226 0.000 1.023 274 Y CB 2.071 40.625 38.460 0.156 0.000 1.287 274 Y HN 0.709 nan 8.280 nan 0.000 0.447 275 T N 4.969 119.341 114.554 -0.303 0.000 2.868 275 T HA 0.327 4.677 4.350 0.000 0.000 0.306 275 T C -0.432 174.091 174.700 -0.294 0.000 1.224 275 T CA -0.845 61.172 62.100 -0.138 0.000 1.012 275 T CB 1.923 70.842 68.868 0.085 0.000 1.221 275 T HN 0.709 nan 8.240 nan 0.000 0.499 276 E N 0.028 120.184 120.200 -0.074 0.000 2.676 276 E HA 0.148 4.498 4.350 0.000 0.000 0.222 276 E C -0.724 175.890 176.600 0.024 0.000 0.968 276 E CA -0.309 56.081 56.400 -0.017 0.000 1.090 276 E CB 0.621 30.373 29.700 0.086 0.000 1.066 276 E HN 0.445 nan 8.360 nan 0.000 0.496 277 D N 1.318 121.732 120.400 0.024 0.000 2.354 277 D HA 0.055 4.695 4.640 0.000 0.000 0.247 277 D C 0.080 176.392 176.300 0.020 0.000 1.138 277 D CA -0.054 53.957 54.000 0.017 0.000 0.958 277 D CB 0.680 41.478 40.800 -0.003 0.000 1.144 277 D HN -0.101 nan 8.370 nan 0.000 0.458 278 D N 1.040 121.442 120.400 0.004 0.000 2.885 278 D HA 0.047 4.687 4.640 0.000 0.000 0.234 278 D C 0.236 176.527 176.300 -0.016 0.000 1.129 278 D CA 0.007 54.011 54.000 0.007 0.000 0.991 278 D CB -0.171 40.627 40.800 -0.003 0.000 1.137 278 D HN 0.119 nan 8.370 nan 0.000 0.459 279 V N -1.444 118.466 119.914 -0.007 0.000 3.003 279 V HA 0.410 4.530 4.120 0.000 0.000 0.305 279 V C 0.472 176.503 176.094 -0.104 0.000 1.078 279 V CA -0.551 61.682 62.300 -0.111 0.000 1.083 279 V CB 1.710 33.456 31.823 -0.129 0.000 1.039 279 V HN -0.008 nan 8.190 nan 0.000 0.481 280 V N 2.544 122.291 119.914 -0.279 0.000 3.126 280 V HA 0.485 4.605 4.120 0.000 0.000 0.314 280 V C 1.467 177.227 176.094 -0.557 0.000 1.138 280 V CA 0.379 62.525 62.300 -0.257 0.000 1.034 280 V CB 2.351 34.098 31.823 -0.126 0.000 1.075 280 V HN 1.380 nan 8.190 nan 0.000 0.442 281 S N 1.082 116.509 115.700 -0.455 0.000 2.365 281 S HA -0.241 4.229 4.470 0.000 0.000 0.225 281 S C 1.744 176.205 174.600 -0.230 0.000 1.039 281 S CA 2.415 60.383 58.200 -0.386 0.000 1.033 281 S CB -1.203 62.019 63.200 0.036 0.000 0.887 281 S HN 1.399 nan 8.310 nan 0.000 0.447 282 T N -0.375 114.063 114.554 -0.193 0.000 2.977 282 T HA -0.085 4.265 4.350 0.000 0.000 0.271 282 T C 1.140 175.682 174.700 -0.263 0.000 1.105 282 T CA 1.313 63.312 62.100 -0.169 0.000 1.116 282 T CB -0.695 68.094 68.868 -0.133 0.000 0.878 282 T HN 0.339 nan 8.240 nan 0.000 0.509 283 D N 0.563 120.690 120.400 -0.455 0.000 2.378 283 D HA 0.029 4.669 4.640 0.000 0.000 0.222 283 D C 0.351 176.104 176.300 -0.911 0.000 0.980 283 D CA 0.648 54.239 54.000 -0.683 0.000 0.907 283 D CB -0.186 40.084 40.800 -0.884 0.000 0.899 283 D HN 0.529 nan 8.370 nan 0.000 0.527 284 F N -0.168 119.642 119.950 -0.234 0.000 2.698 284 F HA 0.170 4.697 4.527 0.000 0.000 0.304 284 F C 0.637 176.405 175.800 -0.053 0.000 1.108 284 F CA -0.944 56.971 58.000 -0.141 0.000 1.263 284 F CB -0.217 38.684 39.000 -0.164 0.000 1.013 284 F HN -0.305 nan 8.300 nan 0.000 0.532 285 N N 1.145 119.861 118.700 0.025 0.000 2.405 285 N HA 0.394 5.134 4.740 0.000 0.000 0.260 285 N C 0.952 176.534 175.510 0.121 0.000 1.152 285 N CA 1.202 54.297 53.050 0.075 0.000 0.948 285 N CB 0.460 38.945 38.487 -0.004 0.000 1.111 285 N HN 0.456 nan 8.380 nan 0.000 0.485 286 G N 2.187 111.100 108.800 0.188 0.000 2.184 286 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 286 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 286 G C -0.005 174.950 174.900 0.092 0.000 0.995 286 G CA -0.040 45.135 45.100 0.124 0.000 0.651 286 G HN 0.684 nan 8.290 nan 0.000 0.511 287 E N 0.877 121.162 120.200 0.140 0.000 2.417 287 E HA 0.441 4.791 4.350 0.000 0.000 0.261 287 E C 1.382 178.058 176.600 0.127 0.000 1.000 287 E CA 0.585 57.085 56.400 0.167 0.000 0.919 287 E CB 1.129 31.005 29.700 0.294 0.000 0.955 287 E HN 0.212 nan 8.360 nan 0.000 0.455 288 V N 3.860 123.833 119.914 0.097 0.000 2.725 288 V HA -0.080 4.040 4.120 0.000 0.000 0.247 288 V C 0.768 176.905 176.094 0.072 0.000 1.058 288 V CA 0.402 62.742 62.300 0.067 0.000 1.080 288 V CB 0.012 31.859 31.823 0.039 0.000 0.713 288 V HN 0.743 nan 8.190 nan 0.000 0.465 289 C N 1.948 121.302 119.300 0.089 0.000 2.657 289 C HA 0.163 4.623 4.460 0.000 0.000 0.420 289 C C 2.247 177.293 174.990 0.092 0.000 1.323 289 C CA 0.621 59.685 59.018 0.077 0.000 1.894 289 C CB 0.501 28.298 27.740 0.095 0.000 2.681 289 C HN 0.669 nan 8.230 nan 0.000 0.613 290 T N -1.151 113.442 114.554 0.065 0.000 3.100 290 T HA 0.072 4.422 4.350 0.000 0.000 0.253 290 T C 0.442 175.180 174.700 0.065 0.000 1.118 290 T CA 0.327 62.476 62.100 0.081 0.000 1.058 290 T CB 0.057 68.951 68.868 0.043 0.000 0.953 290 T HN 0.630 nan 8.240 nan 0.000 0.515 291 S N 0.453 116.189 115.700 0.060 0.000 2.653 291 S HA 0.500 4.970 4.470 0.000 0.000 0.268 291 S C -1.397 173.252 174.600 0.081 0.000 1.153 291 S CA -0.670 57.561 58.200 0.052 0.000 1.036 291 S CB 1.297 64.505 63.200 0.014 0.000 1.103 291 S HN 0.134 nan 8.310 nan 0.000 0.466 292 V N 6.029 125.980 119.914 0.061 0.000 2.304 292 V HA 0.442 4.562 4.120 0.000 0.000 0.278 292 V C -0.111 176.053 176.094 0.116 0.000 1.018 292 V CA -0.712 61.632 62.300 0.073 0.000 0.814 292 V CB 0.559 32.330 31.823 -0.087 0.000 1.021 292 V HN 0.866 nan 8.190 nan 0.000 0.440 293 F N 4.323 124.292 119.950 0.033 0.000 2.578 293 F HA 0.169 4.696 4.527 0.000 0.000 0.381 293 F C 0.682 176.460 175.800 -0.036 0.000 1.069 293 F CA 0.260 58.262 58.000 0.005 0.000 1.231 293 F CB 0.493 39.532 39.000 0.065 0.000 1.086 293 F HN 0.516 nan 8.300 nan 0.000 0.564 294 D N 5.790 125.828 120.400 -0.603 0.000 2.467 294 D HA 0.296 4.936 4.640 0.000 0.000 0.220 294 D C 0.700 176.594 176.300 -0.676 0.000 1.103 294 D CA 0.189 53.968 54.000 -0.369 0.000 0.886 294 D CB 1.437 42.178 40.800 -0.098 0.000 1.025 294 D HN 0.727 nan 8.370 nan 0.000 0.514 295 A N 4.794 127.344 122.820 -0.451 0.000 1.883 295 A HA -0.181 4.139 4.320 0.000 0.000 0.217 295 A C 1.906 179.532 177.584 0.070 0.000 1.186 295 A CA 1.233 53.209 52.037 -0.101 0.000 0.624 295 A CB -0.149 18.876 19.000 0.041 0.000 0.822 295 A HN 0.559 nan 8.150 nan 0.000 0.444 296 K N -0.495 119.910 120.400 0.008 0.000 2.365 296 K HA 0.103 4.423 4.320 0.000 0.000 0.199 296 K C 1.951 178.528 176.600 -0.038 0.000 1.045 296 K CA 0.698 56.996 56.287 0.018 0.000 0.962 296 K CB -0.142 32.371 32.500 0.022 0.000 0.759 296 K HN 0.466 nan 8.250 nan 0.000 0.469 297 A N 1.461 124.237 122.820 -0.074 0.000 2.030 297 A HA 0.113 4.433 4.320 0.000 0.000 0.215 297 A C 1.362 178.860 177.584 -0.143 0.000 1.164 297 A CA 0.590 52.569 52.037 -0.097 0.000 0.697 297 A CB -0.335 18.608 19.000 -0.095 0.000 0.827 297 A HN 0.297 nan 8.150 nan 0.000 0.457 298 G N -0.862 107.854 108.800 -0.139 0.000 2.667 298 G HA2 0.432 4.392 3.960 0.000 0.000 0.250 298 G HA3 0.432 4.392 3.960 0.000 0.000 0.250 298 G C -0.463 174.251 174.900 -0.310 0.000 1.212 298 G CA 0.049 45.082 45.100 -0.112 0.000 0.874 298 G HN 0.616 nan 8.290 nan 0.000 0.561 299 I N -0.557 119.846 120.570 -0.278 0.000 2.710 299 I HA 0.573 4.743 4.170 0.000 0.000 0.290 299 I C -0.475 175.511 176.117 -0.217 0.000 1.318 299 I CA -0.867 60.228 61.300 -0.342 0.000 1.045 299 I CB 1.814 39.686 38.000 -0.214 0.000 1.307 299 I HN 0.737 nan 8.210 nan 0.000 0.424 300 A N 6.797 129.494 122.820 -0.205 0.000 2.324 300 A HA 0.523 4.843 4.320 0.000 0.000 0.330 300 A C 0.139 177.704 177.584 -0.032 0.000 1.165 300 A CA -0.612 51.389 52.037 -0.060 0.000 0.813 300 A CB 1.574 20.599 19.000 0.040 0.000 1.197 300 A HN 0.897 nan 8.150 nan 0.000 0.484 301 L N 0.930 122.170 121.223 0.028 0.000 2.145 301 L HA 0.097 4.437 4.340 0.000 0.000 0.201 301 L C 0.484 177.404 176.870 0.084 0.000 1.075 301 L CA 1.745 56.636 54.840 0.086 0.000 0.773 301 L CB -0.170 42.030 42.059 0.235 0.000 0.936 301 L HN 1.063 nan 8.230 nan 0.000 0.451 302 N N -3.550 115.215 118.700 0.108 0.000 3.243 302 N HA 0.106 4.846 4.740 0.000 0.000 0.280 302 N C -0.413 175.140 175.510 0.071 0.000 1.545 302 N CA -0.583 52.514 53.050 0.079 0.000 0.854 302 N CB 0.004 38.538 38.487 0.078 0.000 1.612 302 N HN -0.272 nan 8.380 nan 0.000 0.577 303 D N -1.161 119.265 120.400 0.044 0.000 2.378 303 D HA 0.026 4.666 4.640 0.000 0.000 0.227 303 D C -0.195 176.112 176.300 0.012 0.000 1.012 303 D CA 0.951 54.959 54.000 0.013 0.000 0.905 303 D CB -0.482 40.317 40.800 -0.002 0.000 0.895 303 D HN 0.515 nan 8.370 nan 0.000 0.532 304 N N -1.023 117.718 118.700 0.068 0.000 2.143 304 N HA 0.094 4.834 4.740 0.000 0.000 0.222 304 N C -0.867 174.771 175.510 0.212 0.000 1.264 304 N CA -0.242 52.864 53.050 0.094 0.000 0.897 304 N CB 1.018 39.550 38.487 0.075 0.000 1.092 304 N HN -0.088 nan 8.380 nan 0.000 0.516 305 F N 1.554 121.505 119.950 0.002 0.000 2.659 305 F HA 0.538 5.065 4.527 0.000 0.000 0.342 305 F C -1.263 174.549 175.800 0.020 0.000 1.168 305 F CA -1.067 56.940 58.000 0.012 0.000 1.003 305 F CB 0.873 39.878 39.000 0.008 0.000 1.267 305 F HN -0.351 nan 8.300 nan 0.000 0.463 306 V N 4.255 124.040 119.914 -0.215 0.000 3.007 306 V HA 0.511 4.631 4.120 0.000 0.000 0.311 306 V C -1.036 174.923 176.094 -0.226 0.000 1.120 306 V CA -1.224 60.976 62.300 -0.167 0.000 0.980 306 V CB 2.389 34.224 31.823 0.019 0.000 1.033 306 V HN 0.556 nan 8.190 nan 0.000 0.429 307 K N 3.305 123.615 120.400 -0.149 0.000 2.367 307 K HA 0.724 5.044 4.320 0.000 0.000 0.263 307 K C -1.528 175.065 176.600 -0.012 0.000 1.000 307 K CA -0.289 55.923 56.287 -0.126 0.000 0.891 307 K CB 0.879 33.281 32.500 -0.163 0.000 1.117 307 K HN 0.650 nan 8.250 nan 0.000 0.443 308 L N 3.979 125.214 121.223 0.020 0.000 2.325 308 L HA 0.613 4.953 4.340 0.000 0.000 0.278 308 L C -0.717 176.119 176.870 -0.057 0.000 1.023 308 L CA -1.490 53.399 54.840 0.083 0.000 0.811 308 L CB 1.947 44.146 42.059 0.233 0.000 1.249 308 L HN 0.340 nan 8.230 nan 0.000 0.431 309 V N 1.324 121.116 119.914 -0.204 0.000 2.540 309 V HA 0.539 4.659 4.120 0.000 0.000 0.302 309 V C -0.327 175.531 176.094 -0.393 0.000 1.035 309 V CA -0.354 61.749 62.300 -0.329 0.000 0.873 309 V CB 1.812 33.398 31.823 -0.395 0.000 0.992 309 V HN 0.788 nan 8.190 nan 0.000 0.428 310 S N 3.711 119.209 115.700 -0.338 0.000 2.575 310 S HA 0.662 5.132 4.470 0.000 0.000 0.278 310 S C -1.458 172.990 174.600 -0.253 0.000 1.139 310 S CA -0.567 57.499 58.200 -0.222 0.000 0.954 310 S CB 0.834 64.027 63.200 -0.012 0.000 1.054 310 S HN 0.543 nan 8.310 nan 0.000 0.483 311 W N 3.800 124.980 121.300 -0.199 0.000 2.359 311 W HA 0.643 5.303 4.660 0.000 0.000 0.344 311 W C -0.489 176.002 176.519 -0.048 0.000 1.170 311 W CA -0.311 56.877 57.345 -0.262 0.000 1.296 311 W CB 0.754 29.676 29.460 -0.897 0.000 1.197 311 W HN 0.665 nan 8.180 nan 0.000 0.618 312 Y N -0.669 119.674 120.300 0.071 0.000 2.424 312 Y HA 0.241 4.791 4.550 0.000 0.000 0.323 312 Y C -1.198 174.754 175.900 0.086 0.000 1.174 312 Y CA -2.224 55.906 58.100 0.048 0.000 1.060 312 Y CB 0.533 39.009 38.460 0.027 0.000 1.314 312 Y HN 0.357 nan 8.280 nan 0.000 0.439 313 D N 4.162 124.656 120.400 0.158 0.000 2.402 313 D HA 0.040 4.680 4.640 0.000 0.000 0.235 313 D C 0.644 177.015 176.300 0.118 0.000 1.226 313 D CA 0.055 54.116 54.000 0.101 0.000 0.918 313 D CB 0.482 41.383 40.800 0.168 0.000 1.043 313 D HN 0.816 nan 8.370 nan 0.000 0.506 314 N N 3.187 121.872 118.700 -0.026 0.000 2.417 314 N HA -0.204 4.536 4.740 0.000 0.000 0.187 314 N C 0.744 176.349 175.510 0.159 0.000 1.027 314 N CA 0.972 54.075 53.050 0.088 0.000 0.891 314 N CB 0.148 38.583 38.487 -0.088 0.000 0.956 314 N HN 0.584 nan 8.380 nan 0.000 0.442 315 E N 0.158 120.452 120.200 0.156 0.000 2.094 315 E HA 0.035 4.385 4.350 0.000 0.000 0.193 315 E C 1.634 178.328 176.600 0.157 0.000 0.950 315 E CA 0.933 57.439 56.400 0.176 0.000 0.842 315 E CB 0.022 29.854 29.700 0.221 0.000 0.816 315 E HN 0.271 nan 8.360 nan 0.000 0.465 316 T N 0.655 115.277 114.554 0.113 0.000 2.701 316 T HA -0.106 4.244 4.350 0.000 0.000 0.263 316 T C 1.891 176.649 174.700 0.097 0.000 1.040 316 T CA 1.229 63.357 62.100 0.047 0.000 1.147 316 T CB -0.735 68.140 68.868 0.011 0.000 0.865 316 T HN 0.315 nan 8.240 nan 0.000 0.426 317 G N 0.408 109.297 108.800 0.148 0.000 2.545 317 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 317 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 317 G C 1.372 176.367 174.900 0.157 0.000 1.218 317 G CA 1.148 46.338 45.100 0.151 0.000 0.787 317 G HN 0.499 nan 8.290 nan 0.000 0.571 318 Y N 1.940 122.297 120.300 0.096 0.000 2.114 318 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 318 Y C 3.225 179.168 175.900 0.071 0.000 1.165 318 Y CA 2.006 60.159 58.100 0.088 0.000 1.148 318 Y CB -0.426 38.101 38.460 0.111 0.000 0.972 318 Y HN 0.232 nan 8.280 nan 0.000 0.504 319 S N 0.381 116.149 115.700 0.114 0.000 2.370 319 S HA -0.215 4.255 4.470 0.000 0.000 0.226 319 S C 1.803 176.375 174.600 -0.047 0.000 1.033 319 S CA 1.341 59.550 58.200 0.016 0.000 1.011 319 S CB -0.430 62.811 63.200 0.068 0.000 0.852 319 S HN 0.577 nan 8.310 nan 0.000 0.457 320 N N 0.678 119.365 118.700 -0.021 0.000 2.244 320 N HA -0.039 4.701 4.740 0.000 0.000 0.183 320 N C 1.406 176.886 175.510 -0.050 0.000 1.016 320 N CA 0.939 53.972 53.050 -0.028 0.000 0.866 320 N CB -0.066 38.416 38.487 -0.008 0.000 0.980 320 N HN 0.186 nan 8.380 nan 0.000 0.430 321 K N 0.532 120.883 120.400 -0.081 0.000 2.305 321 K HA 0.099 4.419 4.320 0.000 0.000 0.199 321 K C 1.886 178.439 176.600 -0.078 0.000 1.047 321 K CA 0.054 56.295 56.287 -0.077 0.000 0.976 321 K CB -0.305 32.139 32.500 -0.093 0.000 0.765 321 K HN -0.068 nan 8.250 nan 0.000 0.474 322 V N 0.876 120.662 119.914 -0.213 0.000 2.343 322 V HA -0.204 3.916 4.120 0.000 0.000 0.247 322 V C 1.971 178.010 176.094 -0.091 0.000 1.051 322 V CA 1.514 63.691 62.300 -0.206 0.000 1.036 322 V CB -0.337 31.342 31.823 -0.240 0.000 0.654 322 V HN 0.221 nan 8.190 nan 0.000 0.451 323 L N -0.512 120.671 121.223 -0.066 0.000 2.156 323 L HA -0.125 4.215 4.340 0.000 0.000 0.208 323 L C 2.291 179.154 176.870 -0.012 0.000 1.095 323 L CA 1.224 56.037 54.840 -0.045 0.000 0.770 323 L CB -0.657 41.377 42.059 -0.042 0.000 0.914 323 L HN 0.317 nan 8.230 nan 0.000 0.439 324 D N 0.064 120.483 120.400 0.031 0.000 2.144 324 D HA -0.166 4.474 4.640 0.000 0.000 0.199 324 D C 2.072 178.507 176.300 0.225 0.000 0.984 324 D CA 1.045 55.117 54.000 0.120 0.000 0.834 324 D CB 0.004 40.868 40.800 0.108 0.000 0.955 324 D HN 0.136 nan 8.370 nan 0.000 0.465 325 L N 0.786 122.107 121.223 0.163 0.000 2.109 325 L HA -0.014 4.326 4.340 0.000 0.000 0.207 325 L C 2.098 178.831 176.870 -0.228 0.000 1.086 325 L CA 1.111 55.844 54.840 -0.178 0.000 0.760 325 L CB -0.425 41.490 42.059 -0.240 0.000 0.910 325 L HN -0.029 nan 8.230 nan 0.000 0.437 326 I N -0.409 120.078 120.570 -0.138 0.000 2.179 326 I HA -0.310 3.860 4.170 0.000 0.000 0.242 326 I C 2.514 178.552 176.117 -0.132 0.000 1.088 326 I CA 1.280 62.490 61.300 -0.150 0.000 1.357 326 I CB -0.583 37.349 38.000 -0.113 0.000 1.051 326 I HN 0.349 nan 8.210 nan 0.000 0.409 327 A N -0.384 122.392 122.820 -0.072 0.000 1.969 327 A HA -0.263 4.057 4.320 0.000 0.000 0.218 327 A C 2.311 179.855 177.584 -0.067 0.000 1.169 327 A CA 1.517 53.522 52.037 -0.054 0.000 0.635 327 A CB -0.905 18.087 19.000 -0.013 0.000 0.810 327 A HN 0.516 nan 8.150 nan 0.000 0.445 328 H N 0.799 119.770 119.070 -0.164 0.000 2.395 328 H HA -0.040 4.516 4.556 0.000 0.000 0.299 328 H C 1.823 176.940 175.328 -0.353 0.000 1.070 328 H CA 1.692 57.613 56.048 -0.212 0.000 1.356 328 H CB -0.089 29.530 29.762 -0.238 0.000 1.401 328 H HN 0.599 nan 8.280 nan 0.000 0.524 329 I N -1.403 118.898 120.570 -0.448 0.000 3.428 329 I HA 0.051 4.221 4.170 0.000 0.000 0.286 329 I C 1.213 177.196 176.117 -0.223 0.000 1.287 329 I CA 0.606 61.533 61.300 -0.622 0.000 1.396 329 I CB 0.038 37.532 38.000 -0.844 0.000 1.062 329 I HN -0.055 nan 8.210 nan 0.000 0.471 330 S N 0.437 116.024 115.700 -0.189 0.000 2.535 330 S HA 0.138 4.608 4.470 0.000 0.000 0.214 330 S C 0.933 175.473 174.600 -0.100 0.000 0.980 330 S CA -0.219 57.913 58.200 -0.112 0.000 0.907 330 S CB -0.031 63.108 63.200 -0.101 0.000 0.790 330 S HN 0.425 nan 8.310 nan 0.000 0.510 331 K N 0.000 120.314 120.400 -0.144 0.000 2.780 331 K HA 0.000 4.320 4.320 0.000 0.000 0.191 331 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 331 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 331 K HN 0.000 nan 8.250 nan 0.000 0.543