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 2ies_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.990 174.900 0.151 0.000 0.946 2 G CA 0.000 45.237 45.100 0.229 0.000 0.502 3 L N 0.434 121.711 121.223 0.089 0.000 2.379 3 L HA 0.450 4.790 4.340 -0.001 0.000 0.269 3 L C 0.772 177.655 176.870 0.021 0.000 1.084 3 L CA -0.840 54.029 54.840 0.048 0.000 0.802 3 L CB 1.255 43.338 42.059 0.041 0.000 1.175 3 L HN 0.548 nan 8.230 nan 0.000 0.448 4 E N 1.710 121.910 120.200 0.000 0.000 2.413 4 E HA 0.099 4.449 4.350 -0.001 0.000 0.263 4 E C -0.789 175.816 176.600 0.008 0.000 1.015 4 E CA 0.387 56.781 56.400 -0.010 0.000 0.916 4 E CB 0.780 30.472 29.700 -0.014 0.000 0.947 4 E HN 0.390 nan 8.360 nan 0.000 0.440 5 K N 0.903 121.312 120.400 0.015 0.000 2.395 5 K HA 0.590 4.910 4.320 -0.001 0.000 0.245 5 K C -0.416 176.197 176.600 0.021 0.000 1.017 5 K CA -0.723 55.578 56.287 0.022 0.000 0.852 5 K CB 2.287 34.807 32.500 0.032 0.000 1.311 5 K HN 0.417 nan 8.250 nan 0.000 0.452 6 T N -1.047 113.519 114.554 0.020 0.000 2.718 6 T HA 0.316 4.666 4.350 -0.001 0.000 0.306 6 T C -1.498 173.214 174.700 0.020 0.000 1.485 6 T CA -0.776 61.335 62.100 0.019 0.000 0.997 6 T CB 1.068 69.942 68.868 0.010 0.000 1.504 6 T HN 0.380 nan 8.240 nan 0.000 0.497 7 V N 2.462 122.392 119.914 0.025 0.000 2.775 7 V HA 0.517 4.636 4.120 -0.001 0.000 0.299 7 V C 1.569 177.673 176.094 0.017 0.000 1.062 7 V CA -0.291 62.025 62.300 0.027 0.000 1.063 7 V CB 0.627 32.477 31.823 0.044 0.000 0.994 7 V HN 0.996 nan 8.190 nan 0.000 0.483 8 K N 2.079 122.485 120.400 0.010 0.000 2.057 8 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 8 K C 0.387 176.988 176.600 0.001 0.000 1.049 8 K CA 2.164 58.453 56.287 0.003 0.000 0.931 8 K CB 0.052 32.550 32.500 -0.002 0.000 0.714 8 K HN 1.027 nan 8.250 nan 0.000 0.440 9 E N -1.028 119.175 120.200 0.005 0.000 2.447 9 E HA 0.281 4.631 4.350 -0.001 0.000 0.279 9 E C -1.455 175.157 176.600 0.020 0.000 1.053 9 E CA -1.067 55.335 56.400 0.003 0.000 0.840 9 E CB 0.748 30.442 29.700 -0.010 0.000 1.409 9 E HN -0.219 nan 8.360 nan 0.000 0.461 10 K N 0.825 121.241 120.400 0.026 0.000 2.484 10 K HA 0.147 4.466 4.320 -0.001 0.000 0.280 10 K C -0.587 176.030 176.600 0.029 0.000 1.013 10 K CA 0.436 56.764 56.287 0.067 0.000 1.029 10 K CB 0.076 32.622 32.500 0.078 0.000 0.902 10 K HN 0.306 nan 8.250 nan 0.000 0.481 11 L N 2.032 123.285 121.223 0.049 0.000 2.365 11 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 11 L C -0.196 176.647 176.870 -0.045 0.000 1.000 11 L CA -0.701 54.118 54.840 -0.034 0.000 0.819 11 L CB 2.047 44.150 42.059 0.074 0.000 1.284 11 L HN 0.702 nan 8.230 nan 0.000 0.418 12 S N 1.005 116.522 115.700 -0.305 0.000 2.548 12 S HA 0.875 5.345 4.470 -0.001 0.000 0.286 12 S C -1.077 173.175 174.600 -0.581 0.000 1.098 12 S CA -0.689 57.387 58.200 -0.207 0.000 0.930 12 S CB 1.943 65.088 63.200 -0.091 0.000 1.070 12 S HN 0.301 nan 8.310 nan 0.000 0.480 13 F N 0.098 119.978 119.950 -0.117 0.000 2.613 13 F HA 0.709 5.235 4.527 -0.000 0.000 0.310 13 F C -0.210 175.503 175.800 -0.145 0.000 1.085 13 F CA -0.607 57.285 58.000 -0.180 0.000 0.945 13 F CB 2.192 40.982 39.000 -0.350 0.000 1.298 13 F HN 0.912 nan 8.300 nan 0.000 0.455 14 E N 0.385 120.599 120.200 0.022 0.000 2.412 14 E HA 0.849 5.198 4.350 -0.001 0.000 0.279 14 E C -0.883 175.584 176.600 -0.220 0.000 0.984 14 E CA -1.399 54.928 56.400 -0.123 0.000 0.788 14 E CB 2.724 32.389 29.700 -0.059 0.000 1.277 14 E HN 0.977 nan 8.360 nan 0.000 0.455 15 G N 0.003 108.473 108.800 -0.550 0.000 2.320 15 G HA2 0.295 4.254 3.960 -0.001 0.000 0.297 15 G HA3 0.295 4.254 3.960 -0.001 0.000 0.297 15 G C -1.427 173.192 174.900 -0.469 0.000 1.344 15 G CA -0.372 44.469 45.100 -0.432 0.000 0.851 15 G HN 0.678 nan 8.290 nan 0.000 0.567 16 V N 0.331 120.143 119.914 -0.171 0.000 2.811 16 V HA 0.604 4.724 4.120 -0.001 0.000 0.302 16 V C 1.172 177.217 176.094 -0.081 0.000 1.063 16 V CA 0.866 63.123 62.300 -0.072 0.000 1.088 16 V CB 1.075 32.913 31.823 0.025 0.000 0.982 16 V HN 1.719 nan 8.190 nan 0.000 0.485 17 G N 4.656 113.417 108.800 -0.065 0.000 2.395 17 G HA2 0.355 4.315 3.960 -0.001 0.000 0.283 17 G HA3 0.355 4.315 3.960 -0.001 0.000 0.283 17 G C 0.613 175.464 174.900 -0.081 0.000 1.178 17 G CA -0.215 44.844 45.100 -0.069 0.000 0.837 17 G HN 0.953 nan 8.290 nan 0.000 0.518 18 I N 0.778 121.259 120.570 -0.149 0.000 2.315 18 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 18 I C 2.018 177.990 176.117 -0.241 0.000 1.117 18 I CA 1.041 62.203 61.300 -0.231 0.000 1.404 18 I CB 0.173 37.955 38.000 -0.363 0.000 1.071 18 I HN 0.560 nan 8.210 nan 0.000 0.419 19 H N -0.418 118.621 119.070 -0.052 0.000 2.320 19 H HA -0.021 4.534 4.556 -0.001 0.000 0.309 19 H C 2.381 177.682 175.328 -0.044 0.000 1.057 19 H CA 2.031 58.051 56.048 -0.047 0.000 1.374 19 H CB -0.822 28.912 29.762 -0.046 0.000 1.421 19 H HN 0.366 nan 8.280 nan 0.000 0.532 20 T N -1.740 112.864 114.554 0.085 0.000 2.881 20 T HA -0.009 4.340 4.350 -0.001 0.000 0.270 20 T C 1.877 176.588 174.700 0.018 0.000 1.068 20 T CA 1.554 63.672 62.100 0.030 0.000 1.131 20 T CB -0.560 68.312 68.868 0.007 0.000 0.871 20 T HN 0.586 nan 8.240 nan 0.000 0.479 21 G N 1.220 110.028 108.800 0.012 0.000 2.162 21 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 21 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 21 G C -0.192 174.728 174.900 0.032 0.000 0.976 21 G CA 0.385 45.493 45.100 0.014 0.000 0.655 21 G HN 0.724 nan 8.290 nan 0.000 0.533 22 E N -1.025 119.194 120.200 0.032 0.000 2.250 22 E HA 0.578 4.928 4.350 -0.001 0.000 0.269 22 E C -0.476 176.178 176.600 0.089 0.000 1.018 22 E CA -1.064 55.372 56.400 0.061 0.000 0.873 22 E CB 1.232 30.955 29.700 0.039 0.000 1.134 22 E HN 0.215 nan 8.360 nan 0.000 0.403 23 Y N 1.268 121.565 120.300 -0.005 0.000 2.304 23 Y HA 0.213 4.762 4.550 -0.001 0.000 0.327 23 Y C -0.061 175.840 175.900 0.002 0.000 1.209 23 Y CA 0.221 58.321 58.100 0.001 0.000 1.299 23 Y CB 0.905 39.365 38.460 0.001 0.000 1.249 23 Y HN 0.556 nan 8.280 nan 0.000 0.519 24 S N 4.379 119.907 115.700 -0.286 0.000 2.588 24 S HA 0.560 5.029 4.470 -0.001 0.000 0.269 24 S C -1.574 172.902 174.600 -0.207 0.000 1.157 24 S CA -1.300 56.822 58.200 -0.130 0.000 0.824 24 S CB 2.206 65.351 63.200 -0.091 0.000 1.126 24 S HN 0.658 nan 8.310 nan 0.000 0.464 25 K N 0.805 121.175 120.400 -0.050 0.000 2.426 25 K HA 0.683 5.003 4.320 -0.001 0.000 0.251 25 K C -1.768 174.851 176.600 0.031 0.000 0.941 25 K CA -0.897 55.383 56.287 -0.012 0.000 0.808 25 K CB 1.625 34.158 32.500 0.055 0.000 1.265 25 K HN 0.768 nan 8.250 nan 0.000 0.432 26 L N 4.350 125.615 121.223 0.070 0.000 2.333 26 L HA 0.599 4.939 4.340 -0.001 0.000 0.269 26 L C -0.580 176.357 176.870 0.111 0.000 1.010 26 L CA -1.071 53.836 54.840 0.112 0.000 0.818 26 L CB 1.770 43.939 42.059 0.184 0.000 1.306 26 L HN 0.610 nan 8.230 nan 0.000 0.430 27 I N 3.458 124.059 120.570 0.052 0.000 2.563 27 I HA 0.210 4.379 4.170 -0.001 0.000 0.281 27 I C -1.005 175.051 176.117 -0.102 0.000 1.110 27 I CA -0.379 60.925 61.300 0.006 0.000 1.073 27 I CB 2.016 40.009 38.000 -0.011 0.000 1.215 27 I HN 0.345 nan 8.210 nan 0.000 0.460 28 I N 5.626 126.228 120.570 0.053 0.000 2.379 28 I HA 0.168 4.338 4.170 -0.001 0.000 0.290 28 I C 0.385 176.565 176.117 0.105 0.000 1.063 28 I CA 0.311 61.630 61.300 0.032 0.000 1.351 28 I CB -0.075 37.998 38.000 0.123 0.000 1.410 28 I HN 0.387 nan 8.210 nan 0.000 0.505 29 H N 6.678 125.754 119.070 0.010 0.000 2.467 29 H HA 0.369 4.925 4.556 -0.001 0.000 0.331 29 H C -2.193 173.126 175.328 -0.016 0.000 1.120 29 H CA -2.081 53.961 56.048 -0.010 0.000 1.270 29 H CB 1.045 30.788 29.762 -0.032 0.000 1.466 29 H HN 0.339 nan 8.280 nan 0.000 0.504 30 P HA 0.078 nan 4.420 nan 0.000 0.278 30 P C -0.626 176.688 177.300 0.023 0.000 1.238 30 P CA -0.130 62.996 63.100 0.042 0.000 0.794 30 P CB 0.999 32.709 31.700 0.017 0.000 0.955 31 E N 1.392 121.596 120.200 0.006 0.000 2.340 31 E HA 0.189 4.539 4.350 -0.001 0.000 0.273 31 E C -0.384 176.204 176.600 -0.020 0.000 0.891 31 E CA -0.864 55.529 56.400 -0.011 0.000 0.757 31 E CB 1.754 31.445 29.700 -0.016 0.000 1.231 31 E HN 0.418 nan 8.360 nan 0.000 0.439 32 K N 0.811 121.194 120.400 -0.030 0.000 2.402 32 K HA 0.082 4.402 4.320 -0.001 0.000 0.265 32 K C 0.081 176.666 176.600 -0.026 0.000 0.978 32 K CA 0.027 56.297 56.287 -0.028 0.000 0.913 32 K CB 0.549 33.028 32.500 -0.035 0.000 0.954 32 K HN 0.311 nan 8.250 nan 0.000 0.511 33 E N -0.476 119.711 120.200 -0.021 0.000 2.425 33 E HA 0.030 4.379 4.350 -0.001 0.000 0.258 33 E C 0.949 177.535 176.600 -0.024 0.000 1.151 33 E CA 0.822 57.211 56.400 -0.018 0.000 0.958 33 E CB 0.160 29.853 29.700 -0.012 0.000 0.968 33 E HN 0.814 nan 8.360 nan 0.000 0.451 34 G N 1.270 110.056 108.800 -0.023 0.000 2.205 34 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.269 34 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.269 34 G C 1.087 175.964 174.900 -0.038 0.000 0.977 34 G CA 1.026 46.110 45.100 -0.026 0.000 0.652 34 G HN 0.556 nan 8.290 nan 0.000 0.539 35 T N 0.105 114.632 114.554 -0.045 0.000 2.668 35 T HA 0.373 4.722 4.350 -0.001 0.000 0.262 35 T C 1.820 176.477 174.700 -0.071 0.000 1.045 35 T CA 2.471 64.533 62.100 -0.063 0.000 1.152 35 T CB -0.503 68.328 68.868 -0.061 0.000 0.864 35 T HN 2.242 nan 8.240 nan 0.000 0.419 36 G N 0.324 109.083 108.800 -0.068 0.000 2.566 36 G HA2 0.006 3.966 3.960 -0.001 0.000 0.599 36 G HA3 0.006 3.966 3.960 -0.001 0.000 0.599 36 G C -1.239 173.582 174.900 -0.131 0.000 1.292 36 G CA -0.923 44.120 45.100 -0.094 0.000 0.922 36 G HN 0.346 nan 8.290 nan 0.000 0.514 37 I N 1.615 122.058 120.570 -0.211 0.000 2.331 37 I HA 0.690 4.859 4.170 -0.001 0.000 0.292 37 I C 0.790 176.751 176.117 -0.259 0.000 0.998 37 I CA -0.213 60.918 61.300 -0.282 0.000 1.267 37 I CB 1.424 39.159 38.000 -0.441 0.000 1.386 37 I HN 0.773 nan 8.210 nan 0.000 0.476 38 R N 4.711 125.066 120.500 -0.243 0.000 2.604 38 R HA 0.618 4.958 4.340 -0.001 0.000 0.270 38 R C -1.713 174.496 176.300 -0.152 0.000 1.052 38 R CA -0.764 55.266 56.100 -0.117 0.000 0.902 38 R CB 1.077 31.391 30.300 0.022 0.000 1.233 38 R HN 0.160 nan 8.270 nan 0.000 0.455 39 F N 1.260 121.191 119.950 -0.032 0.000 2.380 39 F HA 0.565 5.092 4.527 -0.001 0.000 0.321 39 F C -0.188 175.614 175.800 0.004 0.000 1.103 39 F CA -0.702 57.282 58.000 -0.027 0.000 1.067 39 F CB 1.146 40.102 39.000 -0.074 0.000 1.265 39 F HN 0.446 nan 8.300 nan 0.000 0.517 40 F N 2.552 122.472 119.950 -0.050 0.000 2.612 40 F HA 0.455 4.982 4.527 -0.001 0.000 0.332 40 F C -0.932 174.768 175.800 -0.167 0.000 1.167 40 F CA -0.830 56.995 58.000 -0.292 0.000 0.970 40 F CB 1.024 39.738 39.000 -0.477 0.000 1.234 40 F HN 0.359 nan 8.300 nan 0.000 0.453 41 K N 5.172 125.182 120.400 -0.650 0.000 2.507 41 K HA 0.338 4.657 4.320 -0.001 0.000 0.251 41 K C -0.610 175.638 176.600 -0.587 0.000 0.943 41 K CA -0.565 55.425 56.287 -0.495 0.000 0.794 41 K CB 0.987 33.342 32.500 -0.242 0.000 1.188 41 K HN 0.693 nan 8.250 nan 0.000 0.428 42 N N 2.809 121.213 118.700 -0.494 0.000 2.667 42 N HA -0.193 4.546 4.740 -0.001 0.000 0.263 42 N C 0.336 175.592 175.510 -0.422 0.000 1.038 42 N CA 1.527 54.366 53.050 -0.352 0.000 0.749 42 N CB -1.150 37.212 38.487 -0.208 0.000 0.892 42 N HN 1.099 nan 8.380 nan 0.000 0.546 43 G N -1.815 106.572 108.800 -0.689 0.000 2.296 43 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.282 43 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.282 43 G C 0.017 174.762 174.900 -0.257 0.000 1.014 43 G CA 0.662 45.534 45.100 -0.380 0.000 0.812 43 G HN 0.590 nan 8.290 nan 0.000 0.508 44 V N -0.248 119.352 119.914 -0.524 0.000 2.531 44 V HA 0.502 4.622 4.120 -0.001 0.000 0.301 44 V C -0.414 175.609 176.094 -0.119 0.000 1.034 44 V CA -1.383 60.832 62.300 -0.141 0.000 0.865 44 V CB 1.535 33.298 31.823 -0.101 0.000 0.995 44 V HN 0.210 nan 8.190 nan 0.000 0.424 45 Y N 4.770 125.167 120.300 0.162 0.000 2.350 45 Y HA 0.575 5.125 4.550 -0.001 0.000 0.340 45 Y C 0.387 176.261 175.900 -0.044 0.000 1.006 45 Y CA -0.366 57.825 58.100 0.152 0.000 1.166 45 Y CB 1.140 39.684 38.460 0.140 0.000 1.168 45 Y HN 0.474 nan 8.280 nan 0.000 0.502 46 I N 6.792 127.377 120.570 0.025 0.000 2.355 46 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 46 I C -2.601 173.367 176.117 -0.248 0.000 0.999 46 I CA -2.455 58.687 61.300 -0.264 0.000 1.163 46 I CB 1.489 39.404 38.000 -0.142 0.000 1.316 46 I HN 0.332 nan 8.210 nan 0.000 0.454 47 P HA 0.091 nan 4.420 nan 0.000 0.276 47 P C -0.031 177.197 177.300 -0.120 0.000 1.230 47 P CA -0.360 62.542 63.100 -0.331 0.000 0.776 47 P CB 0.919 32.391 31.700 -0.379 0.000 0.888 48 A N 4.790 127.583 122.820 -0.044 0.000 3.004 48 A HA 0.072 4.391 4.320 -0.001 0.000 0.252 48 A C 0.282 177.831 177.584 -0.058 0.000 1.802 48 A CA 0.188 52.228 52.037 0.005 0.000 1.424 48 A CB -0.989 17.930 19.000 -0.135 0.000 1.005 48 A HN 0.433 nan 8.150 nan 0.000 0.631 49 R N -0.703 119.821 120.500 0.040 0.000 2.686 49 R HA 0.364 4.703 4.340 -0.001 0.000 0.286 49 R C 0.864 177.141 176.300 -0.039 0.000 0.969 49 R CA -0.521 55.569 56.100 -0.017 0.000 0.898 49 R CB 0.887 31.162 30.300 -0.043 0.000 1.183 49 R HN 0.738 nan 8.270 nan 0.000 0.456 50 H N 0.677 119.744 119.070 -0.005 0.000 2.472 50 H HA -0.199 4.357 4.556 -0.001 0.000 0.296 50 H C 0.660 175.935 175.328 -0.090 0.000 1.120 50 H CA 2.039 58.064 56.048 -0.038 0.000 1.250 50 H CB 0.022 29.749 29.762 -0.058 0.000 1.366 50 H HN 0.649 nan 8.280 nan 0.000 0.524 51 E N 0.233 120.030 120.200 -0.672 0.000 2.209 51 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 51 E C 0.544 176.748 176.600 -0.660 0.000 0.993 51 E CA 1.219 57.229 56.400 -0.649 0.000 0.819 51 E CB -0.207 28.903 29.700 -0.983 0.000 0.745 51 E HN 0.702 nan 8.360 nan 0.000 0.477 52 F N -0.219 119.647 119.950 -0.140 0.000 2.730 52 F HA 0.187 4.713 4.527 -0.001 0.000 0.295 52 F C 0.026 175.797 175.800 -0.049 0.000 1.143 52 F CA -0.423 57.526 58.000 -0.085 0.000 1.367 52 F CB 0.384 39.308 39.000 -0.127 0.000 0.970 52 F HN -0.261 nan 8.300 nan 0.000 0.514 53 V N 1.900 121.846 119.914 0.054 0.000 2.432 53 V HA 0.099 4.219 4.120 -0.001 0.000 0.271 53 V C 0.927 177.041 176.094 0.034 0.000 1.046 53 V CA -0.159 62.164 62.300 0.038 0.000 0.945 53 V CB 1.327 33.168 31.823 0.029 0.000 0.992 53 V HN 0.268 nan 8.190 nan 0.000 0.471 54 V N 1.443 121.381 119.914 0.041 0.000 3.477 54 V HA 0.481 4.600 4.120 -0.001 0.000 0.297 54 V C 0.140 176.297 176.094 0.105 0.000 1.433 54 V CA 0.233 62.563 62.300 0.051 0.000 1.052 54 V CB -0.347 31.499 31.823 0.039 0.000 0.895 54 V HN 0.890 nan 8.190 nan 0.000 0.438 55 H N 0.552 119.583 119.070 -0.065 0.000 3.129 55 H HA 0.559 5.115 4.556 -0.001 0.000 0.342 55 H C -0.120 175.145 175.328 -0.105 0.000 1.092 55 H CA 0.471 56.465 56.048 -0.090 0.000 1.310 55 H CB 2.036 31.731 29.762 -0.112 0.000 1.932 55 H HN 0.169 nan 8.280 nan 0.000 0.507 56 T N 0.963 115.228 114.554 -0.482 0.000 3.442 56 T HA 0.200 4.549 4.350 -0.001 0.000 0.295 56 T C 0.662 175.076 174.700 -0.476 0.000 1.007 56 T CA -0.460 61.428 62.100 -0.354 0.000 0.962 56 T CB -0.206 68.574 68.868 -0.147 0.000 1.187 56 T HN 0.398 nan 8.240 nan 0.000 0.490 57 N N 2.193 120.347 118.700 -0.909 0.000 2.084 57 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 57 N C 0.705 175.794 175.510 -0.702 0.000 1.078 57 N CA 1.095 53.674 53.050 -0.784 0.000 0.877 57 N CB -0.060 38.004 38.487 -0.705 0.000 1.051 57 N HN 0.434 nan 8.380 nan 0.000 0.440 58 H N -1.172 117.823 119.070 -0.124 0.000 2.481 58 H HA 0.472 5.028 4.556 -0.001 0.000 0.273 58 H C -0.527 174.845 175.328 0.074 0.000 1.145 58 H CA -0.191 55.873 56.048 0.027 0.000 0.964 58 H CB -0.421 29.374 29.762 0.056 0.000 1.722 58 H HN 0.261 nan 8.280 nan 0.000 0.573 59 S N -1.086 114.535 115.700 -0.132 0.000 2.712 59 S HA 0.148 4.618 4.470 -0.001 0.000 0.279 59 S C -0.731 173.596 174.600 -0.454 0.000 1.025 59 S CA -0.980 57.023 58.200 -0.328 0.000 0.861 59 S CB 1.495 64.701 63.200 0.010 0.000 1.091 59 S HN 0.017 nan 8.310 nan 0.000 0.457 60 T N 2.591 116.847 114.554 -0.497 0.000 2.801 60 T HA 0.549 4.899 4.350 -0.001 0.000 0.306 60 T C -1.282 173.308 174.700 -0.184 0.000 1.020 60 T CA -0.466 61.458 62.100 -0.294 0.000 0.948 60 T CB 0.337 69.063 68.868 -0.237 0.000 0.962 60 T HN 0.534 nan 8.240 nan 0.000 0.465 61 D N 2.984 123.323 120.400 -0.101 0.000 2.163 61 D HA 0.553 5.193 4.640 -0.001 0.000 0.248 61 D C -0.049 176.203 176.300 -0.079 0.000 1.035 61 D CA -0.445 53.501 54.000 -0.090 0.000 0.872 61 D CB 1.793 42.579 40.800 -0.024 0.000 1.183 61 D HN 0.326 nan 8.370 nan 0.000 0.445 62 L N 0.379 121.522 121.223 -0.133 0.000 2.323 62 L HA 0.852 5.192 4.340 -0.001 0.000 0.265 62 L C 0.639 177.481 176.870 -0.046 0.000 1.012 62 L CA -0.763 54.030 54.840 -0.077 0.000 0.820 62 L CB 2.325 44.289 42.059 -0.158 0.000 1.334 62 L HN 0.506 nan 8.230 nan 0.000 0.427 70 K N 3.911 124.001 120.400 -0.517 0.000 3.540 70 K HA -0.159 4.160 4.320 -0.001 0.000 0.274 70 K C 0.858 177.340 176.600 -0.196 0.000 0.890 70 K CA 1.267 57.290 56.287 -0.439 0.000 0.701 70 K CB -1.835 30.319 32.500 -0.577 0.000 1.523 70 K HN 1.820 nan 8.250 nan 0.000 0.450 71 G N -0.222 108.507 108.800 -0.118 0.000 2.155 71 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.257 71 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.257 71 G C -0.245 174.611 174.900 -0.074 0.000 0.983 71 G CA 0.436 45.486 45.100 -0.083 0.000 0.676 71 G HN 0.377 nan 8.290 nan 0.000 0.528 72 Q N -0.106 119.657 119.800 -0.060 0.000 2.325 72 Q HA 0.629 4.969 4.340 -0.001 0.000 0.270 72 Q C 0.282 176.250 176.000 -0.053 0.000 1.020 72 Q CA -0.293 55.468 55.803 -0.070 0.000 0.785 72 Q CB 1.598 30.281 28.738 -0.092 0.000 1.259 72 Q HN 0.618 nan 8.270 nan 0.000 0.452 73 R N 1.875 122.329 120.500 -0.077 0.000 2.740 73 R HA 0.757 5.096 4.340 -0.001 0.000 0.282 73 R C -0.246 175.978 176.300 -0.126 0.000 0.969 73 R CA -0.624 55.423 56.100 -0.088 0.000 0.918 73 R CB 1.896 32.147 30.300 -0.081 0.000 1.175 73 R HN 0.471 nan 8.270 nan 0.000 0.464 74 I N 1.819 122.285 120.570 -0.173 0.000 2.466 74 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 74 I C -0.401 175.585 176.117 -0.217 0.000 1.026 74 I CA -0.860 60.303 61.300 -0.228 0.000 1.078 74 I CB 2.079 39.839 38.000 -0.400 0.000 1.249 74 I HN 0.332 nan 8.210 nan 0.000 0.429 75 K N 3.453 123.757 120.400 -0.160 0.000 2.138 75 K HA 0.529 4.849 4.320 -0.001 0.000 0.263 75 K C -0.438 176.081 176.600 -0.137 0.000 0.965 75 K CA -0.480 55.736 56.287 -0.119 0.000 0.868 75 K CB 1.525 33.995 32.500 -0.051 0.000 1.083 75 K HN 0.699 nan 8.250 nan 0.000 0.443 76 T N -0.252 114.216 114.554 -0.143 0.000 3.389 76 T HA -0.097 4.253 4.350 -0.001 0.000 0.422 76 T C 0.497 175.060 174.700 -0.228 0.000 0.767 76 T CA 0.707 62.687 62.100 -0.199 0.000 2.199 76 T CB -1.647 67.111 68.868 -0.184 0.000 1.700 76 T HN 0.587 nan 8.240 nan 0.000 0.698 77 V N -0.916 118.861 119.914 -0.229 0.000 3.660 77 V HA 0.096 4.216 4.120 -0.001 0.000 0.276 77 V C 2.314 178.362 176.094 -0.077 0.000 1.317 77 V CA 0.822 63.027 62.300 -0.157 0.000 1.097 77 V CB 0.205 31.867 31.823 -0.269 0.000 0.863 77 V HN 0.751 nan 8.190 nan 0.000 0.438 78 E N 1.495 121.622 120.200 -0.122 0.000 2.049 78 E HA -0.327 4.023 4.350 -0.001 0.000 0.198 78 E C 1.907 178.477 176.600 -0.050 0.000 1.007 78 E CA 2.388 58.765 56.400 -0.039 0.000 0.809 78 E CB -1.041 28.714 29.700 0.092 0.000 0.749 78 E HN 0.827 nan 8.360 nan 0.000 0.450 79 H N 0.543 119.491 119.070 -0.204 0.000 2.267 79 H HA -0.101 4.455 4.556 -0.001 0.000 0.297 79 H C 2.470 177.521 175.328 -0.462 0.000 1.080 79 H CA 0.978 56.858 56.048 -0.280 0.000 1.278 79 H CB -0.149 29.587 29.762 -0.043 0.000 1.365 79 H HN 0.146 nan 8.280 nan 0.000 0.489 80 I N 1.408 121.737 120.570 -0.402 0.000 2.151 80 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 80 I C 2.151 178.162 176.117 -0.177 0.000 1.080 80 I CA 1.356 62.370 61.300 -0.477 0.000 1.339 80 I CB -0.482 37.407 38.000 -0.185 0.000 1.039 80 I HN 0.203 nan 8.210 nan 0.000 0.409 81 L N -0.653 120.533 121.223 -0.062 0.000 2.027 81 L HA -0.213 4.126 4.340 -0.001 0.000 0.206 81 L C 2.695 179.584 176.870 0.031 0.000 1.074 81 L CA 1.703 56.569 54.840 0.043 0.000 0.745 81 L CB -0.832 41.273 42.059 0.076 0.000 0.898 81 L HN 0.354 nan 8.230 nan 0.000 0.433 82 S N -0.309 115.265 115.700 -0.209 0.000 2.365 82 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 82 S C 1.959 176.393 174.600 -0.276 0.000 1.039 82 S CA 1.751 59.699 58.200 -0.420 0.000 1.033 82 S CB -0.223 62.259 63.200 -1.198 0.000 0.887 82 S HN 0.196 nan 8.310 nan 0.000 0.447 83 V N 2.200 122.004 119.914 -0.183 0.000 2.261 83 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 83 V C 2.471 178.624 176.094 0.098 0.000 1.047 83 V CA 2.062 64.407 62.300 0.076 0.000 1.015 83 V CB -0.829 31.091 31.823 0.162 0.000 0.642 83 V HN 0.497 nan 8.190 nan 0.000 0.446 84 L N -0.581 120.695 121.223 0.089 0.000 2.129 84 L HA -0.295 4.045 4.340 -0.001 0.000 0.212 84 L C 2.503 179.448 176.870 0.124 0.000 1.087 84 L CA 2.185 57.114 54.840 0.148 0.000 0.757 84 L CB -0.766 41.411 42.059 0.197 0.000 0.896 84 L HN 0.529 nan 8.230 nan 0.000 0.434 85 H N -0.214 118.763 119.070 -0.154 0.000 2.395 85 H HA -0.087 4.469 4.556 -0.001 0.000 0.299 85 H C 2.388 177.554 175.328 -0.269 0.000 1.070 85 H CA 0.851 56.550 56.048 -0.582 0.000 1.356 85 H CB 0.322 29.711 29.762 -0.622 0.000 1.401 85 H HN 0.240 nan 8.280 nan 0.000 0.524 86 L N 0.469 121.642 121.223 -0.083 0.000 2.056 86 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 86 L C 2.197 179.133 176.870 0.110 0.000 1.078 86 L CA 0.764 55.582 54.840 -0.036 0.000 0.749 86 L CB -0.137 41.928 42.059 0.010 0.000 0.901 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 L N -0.495 120.816 121.223 0.147 0.000 2.610 87 L HA -0.036 4.304 4.340 -0.001 0.000 0.232 87 L C 0.539 177.466 176.870 0.094 0.000 1.149 87 L CA 0.188 55.111 54.840 0.138 0.000 0.872 87 L CB -0.408 41.713 42.059 0.102 0.000 0.992 87 L HN 0.331 nan 8.230 nan 0.000 0.447 88 E N 1.078 121.322 120.200 0.072 0.000 2.297 88 E HA -0.222 4.128 4.350 -0.001 0.000 0.228 88 E C -0.340 176.300 176.600 0.067 0.000 1.213 88 E CA -0.078 56.359 56.400 0.062 0.000 0.712 88 E CB -0.476 29.284 29.700 0.099 0.000 1.202 88 E HN 0.246 nan 8.360 nan 0.000 0.376 89 I N 1.119 121.743 120.570 0.091 0.000 2.325 89 I HA 0.056 4.225 4.170 -0.001 0.000 0.291 89 I C 1.876 178.075 176.117 0.136 0.000 1.019 89 I CA 0.459 61.813 61.300 0.090 0.000 1.302 89 I CB 0.850 38.901 38.000 0.085 0.000 1.401 89 I HN 0.177 nan 8.210 nan 0.000 0.485 90 T N 1.708 116.314 114.554 0.086 0.000 3.018 90 T HA 0.179 4.529 4.350 -0.001 0.000 0.246 90 T C 0.629 175.337 174.700 0.013 0.000 1.026 90 T CA 0.006 62.159 62.100 0.087 0.000 1.081 90 T CB 0.262 69.154 68.868 0.041 0.000 0.970 90 T HN 0.466 nan 8.240 nan 0.000 0.475 91 N N 2.187 120.887 118.700 -0.001 0.000 2.524 91 N HA 0.561 5.301 4.740 -0.001 0.000 0.261 91 N C -0.895 174.601 175.510 -0.023 0.000 0.998 91 N CA -0.296 52.738 53.050 -0.026 0.000 0.915 91 N CB 2.525 40.998 38.487 -0.022 0.000 1.187 91 N HN 0.488 nan 8.380 nan 0.000 0.507 92 V N -0.940 118.945 119.914 -0.048 0.000 3.258 92 V HA 0.683 4.803 4.120 -0.001 0.000 0.299 92 V C -0.685 175.368 176.094 -0.069 0.000 1.376 92 V CA -0.660 61.617 62.300 -0.039 0.000 1.063 92 V CB 2.106 33.903 31.823 -0.042 0.000 1.103 92 V HN 0.361 nan 8.190 nan 0.000 0.451 93 T N 2.668 117.198 114.554 -0.039 0.000 2.840 93 T HA 0.651 5.001 4.350 -0.001 0.000 0.287 93 T C -0.482 174.128 174.700 -0.149 0.000 0.991 93 T CA -0.086 61.986 62.100 -0.047 0.000 0.964 93 T CB 0.984 69.907 68.868 0.091 0.000 0.954 93 T HN 0.682 nan 8.240 nan 0.000 0.438 94 I N 3.172 123.596 120.570 -0.243 0.000 2.287 94 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 94 I C 0.644 176.740 176.117 -0.035 0.000 1.069 94 I CA -0.561 60.613 61.300 -0.209 0.000 1.237 94 I CB 0.798 38.538 38.000 -0.433 0.000 1.418 94 I HN 0.584 nan 8.210 nan 0.000 0.481 95 E N 6.071 126.202 120.200 -0.115 0.000 2.259 95 E HA 0.351 4.701 4.350 -0.001 0.000 0.281 95 E C -1.281 175.344 176.600 0.042 0.000 1.037 95 E CA -0.428 55.964 56.400 -0.012 0.000 0.854 95 E CB 1.206 30.815 29.700 -0.152 0.000 1.051 95 E HN 0.339 nan 8.360 nan 0.000 0.409 96 V N 6.916 126.865 119.914 0.058 0.000 2.444 96 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 96 V C -0.068 176.022 176.094 -0.006 0.000 1.022 96 V CA -0.597 61.725 62.300 0.037 0.000 0.850 96 V CB 1.517 33.362 31.823 0.036 0.000 0.992 96 V HN 0.688 nan 8.190 nan 0.000 0.426 97 I N 5.402 125.976 120.570 0.008 0.000 2.377 97 I HA 0.697 4.866 4.170 -0.001 0.000 0.282 97 I C 0.839 176.957 176.117 0.002 0.000 1.091 97 I CA 0.330 61.633 61.300 0.005 0.000 1.207 97 I CB 0.543 38.564 38.000 0.034 0.000 1.429 97 I HN 0.879 nan 8.210 nan 0.000 0.491 98 G N 4.348 113.135 108.800 -0.022 0.000 2.439 98 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.186 98 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.186 98 G C -0.527 174.344 174.900 -0.048 0.000 1.260 98 G CA -0.519 44.567 45.100 -0.023 0.000 1.020 98 G HN 0.337 nan 8.290 nan 0.000 0.470 99 N N 0.893 119.562 118.700 -0.051 0.000 2.167 99 N HA 0.223 4.963 4.740 -0.001 0.000 0.234 99 N C -0.287 175.174 175.510 -0.081 0.000 1.312 99 N CA 0.533 53.540 53.050 -0.070 0.000 0.861 99 N CB 2.292 40.742 38.487 -0.061 0.000 1.217 99 N HN 0.805 nan 8.380 nan 0.000 0.504 100 E N 0.975 121.130 120.200 -0.074 0.000 2.422 100 E HA 0.135 4.484 4.350 -0.001 0.000 0.289 100 E C -1.186 175.376 176.600 -0.063 0.000 0.985 100 E CA -0.583 55.768 56.400 -0.082 0.000 0.812 100 E CB 1.513 31.179 29.700 -0.057 0.000 1.226 100 E HN -0.226 nan 8.360 nan 0.000 0.419 101 I N 3.433 123.966 120.570 -0.062 0.000 2.710 101 I HA 0.136 4.306 4.170 -0.001 0.000 0.286 101 I C -2.007 174.115 176.117 0.007 0.000 1.181 101 I CA -2.034 59.273 61.300 0.011 0.000 1.430 101 I CB -0.529 37.492 38.000 0.035 0.000 1.367 101 I HN 0.451 nan 8.210 nan 0.000 0.577 102 P HA 0.065 nan 4.420 nan 0.000 0.268 102 P C 0.861 178.214 177.300 0.087 0.000 1.205 102 P CA -0.052 63.050 63.100 0.004 0.000 0.771 102 P CB 0.781 32.456 31.700 -0.041 0.000 0.858 103 I N 4.051 124.639 120.570 0.029 0.000 2.617 103 I HA -0.090 4.079 4.170 -0.001 0.000 0.256 103 I C 1.254 177.461 176.117 0.150 0.000 1.167 103 I CA 1.060 62.398 61.300 0.062 0.000 1.469 103 I CB -0.651 37.334 38.000 -0.026 0.000 1.098 103 I HN 0.378 nan 8.210 nan 0.000 0.436 104 L N -0.133 121.154 121.223 0.106 0.000 6.519 104 L HA -0.423 3.917 4.340 -0.001 0.000 0.053 104 L C 1.241 178.178 176.870 0.111 0.000 1.992 104 L CA 1.591 56.499 54.840 0.113 0.000 1.661 104 L CB -1.499 40.659 42.059 0.166 0.000 2.744 104 L HN 0.394 nan 8.230 nan 0.000 1.041 105 D N 1.051 121.538 120.400 0.144 0.000 2.336 105 D HA 0.096 4.736 4.640 -0.001 0.000 0.229 105 D C 1.252 177.605 176.300 0.088 0.000 1.061 105 D CA 0.965 55.030 54.000 0.108 0.000 0.875 105 D CB 0.499 41.376 40.800 0.128 0.000 0.904 105 D HN 0.963 nan 8.370 nan 0.000 0.525 106 G N 0.181 109.058 108.800 0.128 0.000 2.175 106 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 106 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 106 G C 0.369 175.345 174.900 0.127 0.000 0.982 106 G CA 0.499 45.667 45.100 0.114 0.000 0.641 106 G HN 0.827 nan 8.290 nan 0.000 0.527 107 S N -1.765 114.008 115.700 0.121 0.000 2.841 107 S HA 0.754 5.224 4.470 -0.001 0.000 0.318 107 S C 1.020 175.645 174.600 0.042 0.000 1.127 107 S CA 0.285 58.462 58.200 -0.039 0.000 0.883 107 S CB 1.561 64.723 63.200 -0.063 0.000 1.271 107 S HN 1.418 nan 8.310 nan 0.000 0.567 108 G N -0.709 107.965 108.800 -0.210 0.000 3.337 108 G HA2 0.101 4.061 3.960 -0.001 0.000 0.246 108 G HA3 0.101 4.061 3.960 -0.001 0.000 0.246 108 G C 0.774 175.842 174.900 0.280 0.000 1.131 108 G CA -0.444 44.737 45.100 0.134 0.000 0.773 108 G HN 0.712 nan 8.290 nan 0.000 0.544 109 W N 1.092 122.436 121.300 0.073 0.000 2.315 109 W HA -0.174 4.486 4.660 -0.001 0.000 0.323 109 W C 1.800 178.471 176.519 0.253 0.000 1.233 109 W CA 1.612 59.036 57.345 0.132 0.000 1.267 109 W CB 0.037 29.531 29.460 0.058 0.000 1.160 109 W HN 0.419 nan 8.180 nan 0.000 0.474 110 E N -0.274 119.916 120.200 -0.018 0.000 2.058 110 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 110 E C 2.116 178.660 176.600 -0.092 0.000 0.997 110 E CA 2.049 58.346 56.400 -0.172 0.000 0.801 110 E CB -0.657 29.037 29.700 -0.010 0.000 0.746 110 E HN 0.179 nan 8.360 nan 0.000 0.450 111 F N -0.211 119.659 119.950 -0.132 0.000 2.046 111 F HA -0.206 4.320 4.527 -0.000 0.000 0.297 111 F C 2.334 178.090 175.800 -0.073 0.000 1.123 111 F CA 1.527 59.398 58.000 -0.215 0.000 1.199 111 F CB -1.311 37.548 39.000 -0.234 0.000 0.972 111 F HN 0.141 nan 8.300 nan 0.000 0.474 112 Y N 1.267 121.604 120.300 0.062 0.000 2.002 112 Y HA -0.346 4.203 4.550 -0.001 0.000 0.268 112 Y C 2.726 178.518 175.900 -0.179 0.000 1.177 112 Y CA 2.314 60.392 58.100 -0.036 0.000 1.111 112 Y CB -0.731 37.722 38.460 -0.012 0.000 0.952 112 Y HN 0.080 nan 8.280 nan 0.000 0.491 113 E N 0.383 120.318 120.200 -0.443 0.000 2.147 113 E HA -0.262 4.087 4.350 -0.001 0.000 0.199 113 E C 2.106 178.544 176.600 -0.269 0.000 1.005 113 E CA 1.519 57.590 56.400 -0.547 0.000 0.810 113 E CB -0.389 28.720 29.700 -0.986 0.000 0.736 113 E HN 0.589 nan 8.360 nan 0.000 0.460 114 A N 0.498 123.236 122.820 -0.137 0.000 1.943 114 A HA -0.002 4.318 4.320 -0.001 0.000 0.213 114 A C 2.206 179.800 177.584 0.016 0.000 1.181 114 A CA 0.602 52.630 52.037 -0.014 0.000 0.653 114 A CB -0.183 18.898 19.000 0.134 0.000 0.833 114 A HN 0.219 nan 8.150 nan 0.000 0.451 115 I N -0.146 120.445 120.570 0.036 0.000 2.252 115 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 115 I C 2.497 178.568 176.117 -0.075 0.000 1.102 115 I CA 1.469 62.784 61.300 0.025 0.000 1.385 115 I CB -1.174 36.856 38.000 0.049 0.000 1.064 115 I HN 0.439 nan 8.210 nan 0.000 0.414 116 R N 1.750 122.121 120.500 -0.214 0.000 2.119 116 R HA -0.227 4.112 4.340 -0.001 0.000 0.246 116 R C 2.274 178.498 176.300 -0.128 0.000 1.146 116 R CA 1.813 57.758 56.100 -0.257 0.000 0.962 116 R CB -0.010 30.003 30.300 -0.479 0.000 0.863 116 R HN 0.348 nan 8.270 nan 0.000 0.442 117 K N 0.230 120.569 120.400 -0.101 0.000 1.978 117 K HA -0.108 4.212 4.320 -0.001 0.000 0.214 117 K C 1.009 177.588 176.600 -0.035 0.000 1.049 117 K CA 1.426 57.679 56.287 -0.055 0.000 0.939 117 K CB -0.329 32.143 32.500 -0.047 0.000 0.721 117 K HN 0.297 nan 8.250 nan 0.000 0.441 121 L N 5.439 126.668 121.223 0.011 0.000 2.406 121 L HA 0.540 4.879 4.340 -0.001 0.000 0.270 121 L C -0.628 176.250 176.870 0.013 0.000 0.982 121 L CA 0.044 54.890 54.840 0.010 0.000 0.843 121 L CB 1.303 43.366 42.059 0.007 0.000 1.225 121 L HN 0.520 nan 8.230 nan 0.000 0.412 122 N N 3.475 122.184 118.700 0.015 0.000 2.416 122 N HA 0.310 5.049 4.740 -0.001 0.000 0.246 122 N C -0.821 174.698 175.510 0.014 0.000 1.260 122 N CA 0.138 53.199 53.050 0.018 0.000 0.897 122 N CB 0.476 38.976 38.487 0.021 0.000 1.110 122 N HN 0.634 nan 8.380 nan 0.000 0.439 123 Q N 0.337 120.146 119.800 0.015 0.000 2.421 123 Q HA 0.234 4.574 4.340 -0.001 0.000 0.280 123 Q C -1.138 174.870 176.000 0.013 0.000 1.085 123 Q CA -1.010 54.799 55.803 0.010 0.000 0.807 123 Q CB 1.651 30.393 28.738 0.006 0.000 1.405 123 Q HN 0.620 nan 8.270 nan 0.000 0.419 124 N N 2.231 120.937 118.700 0.010 0.000 2.895 124 N HA 0.148 4.888 4.740 -0.001 0.000 0.277 124 N C -0.896 174.621 175.510 0.012 0.000 1.185 124 N CA -0.040 53.017 53.050 0.012 0.000 1.106 124 N CB 0.287 38.779 38.487 0.010 0.000 1.422 124 N HN 0.479 nan 8.380 nan 0.000 0.521 125 R N 0.631 121.140 120.500 0.015 0.000 3.008 125 R HA -0.001 4.339 4.340 -0.001 0.000 0.284 125 R C -1.614 174.697 176.300 0.018 0.000 1.187 125 R CA -0.516 55.592 56.100 0.014 0.000 1.139 125 R CB 1.037 31.340 30.300 0.005 0.000 1.273 125 R HN 0.291 nan 8.270 nan 0.000 0.410 126 E N 4.395 124.613 120.200 0.031 0.000 2.351 126 E HA 0.073 4.423 4.350 -0.001 0.000 0.266 126 E C -0.164 176.453 176.600 0.028 0.000 1.031 126 E CA 0.026 56.456 56.400 0.051 0.000 0.911 126 E CB 0.383 30.126 29.700 0.071 0.000 0.986 126 E HN 0.402 nan 8.360 nan 0.000 0.446 127 I N 3.818 124.379 120.570 -0.014 0.000 2.826 127 I HA -0.098 4.071 4.170 -0.001 0.000 0.295 127 I C 0.741 176.793 176.117 -0.109 0.000 1.213 127 I CA 0.709 61.906 61.300 -0.172 0.000 1.436 127 I CB 0.350 38.036 38.000 -0.523 0.000 1.348 127 I HN 0.506 nan 8.210 nan 0.000 0.570 128 D N 7.486 127.840 120.400 -0.077 0.000 2.524 128 D HA 0.127 4.766 4.640 -0.001 0.000 0.222 128 D C -0.320 176.022 176.300 0.071 0.000 1.142 128 D CA -0.361 53.667 54.000 0.046 0.000 0.973 128 D CB 0.112 40.940 40.800 0.048 0.000 1.025 128 D HN 0.186 nan 8.370 nan 0.000 0.519 129 Y N 0.978 121.344 120.300 0.110 0.000 2.607 129 Y HA -0.001 4.548 4.550 -0.001 0.000 0.348 129 Y C 0.612 176.621 175.900 0.182 0.000 1.261 129 Y CA -0.013 58.181 58.100 0.156 0.000 1.480 129 Y CB 0.325 38.866 38.460 0.136 0.000 1.358 129 Y HN 0.255 nan 8.280 nan 0.000 0.630 130 F N 2.421 122.536 119.950 0.276 0.000 2.335 130 F HA 0.491 5.018 4.527 -0.001 0.000 0.365 130 F C -0.819 175.106 175.800 0.207 0.000 1.122 130 F CA -0.839 57.283 58.000 0.203 0.000 1.151 130 F CB 0.032 39.146 39.000 0.190 0.000 1.282 130 F HN 0.091 nan 8.300 nan 0.000 0.513 131 V N 6.881 126.668 119.914 -0.212 0.000 2.465 131 V HA 0.200 4.319 4.120 -0.001 0.000 0.279 131 V C -0.165 175.784 176.094 -0.241 0.000 1.045 131 V CA -0.828 61.402 62.300 -0.118 0.000 0.938 131 V CB 1.362 33.137 31.823 -0.080 0.000 0.986 131 V HN 0.474 nan 8.190 nan 0.000 0.467 132 V N 5.263 125.162 119.914 -0.026 0.000 2.405 132 V HA 0.147 4.266 4.120 -0.001 0.000 0.264 132 V C 1.069 177.124 176.094 -0.065 0.000 1.048 132 V CA 0.019 62.313 62.300 -0.011 0.000 0.966 132 V CB 0.324 32.139 31.823 -0.014 0.000 1.015 132 V HN 1.002 nan 8.190 nan 0.000 0.477 133 E N 3.319 123.471 120.200 -0.080 0.000 2.230 133 E HA 0.041 4.390 4.350 -0.001 0.000 0.192 133 E C 0.091 176.664 176.600 -0.044 0.000 0.987 133 E CA 0.567 56.927 56.400 -0.066 0.000 0.841 133 E CB 0.380 30.036 29.700 -0.074 0.000 0.783 133 E HN 0.957 nan 8.360 nan 0.000 0.481 134 E N -0.929 119.251 120.200 -0.034 0.000 2.388 134 E HA 0.297 4.647 4.350 -0.001 0.000 0.280 134 E C -2.989 173.598 176.600 -0.022 0.000 1.019 134 E CA -2.384 53.999 56.400 -0.028 0.000 0.806 134 E CB 0.384 30.072 29.700 -0.020 0.000 1.246 134 E HN -0.303 nan 8.360 nan 0.000 0.443 135 P HA 0.021 nan 4.420 nan 0.000 0.268 135 P C -0.765 176.535 177.300 0.000 0.000 1.171 135 P CA 0.560 63.648 63.100 -0.021 0.000 0.761 135 P CB 0.302 31.990 31.700 -0.020 0.000 0.786 136 I N 1.506 122.083 120.570 0.012 0.000 2.800 136 I HA 0.459 4.629 4.170 -0.001 0.000 0.294 136 I C -1.718 174.432 176.117 0.054 0.000 1.538 136 I CA -0.689 60.632 61.300 0.036 0.000 1.010 136 I CB 1.308 39.340 38.000 0.053 0.000 1.381 136 I HN 0.153 nan 8.210 nan 0.000 0.462 137 I N 6.587 127.192 120.570 0.058 0.000 2.865 137 I HA 0.651 4.821 4.170 -0.001 0.000 0.302 137 I C -1.216 174.945 176.117 0.073 0.000 1.140 137 I CA -1.009 60.335 61.300 0.074 0.000 1.021 137 I CB 2.298 40.334 38.000 0.059 0.000 1.233 137 I HN 0.368 nan 8.210 nan 0.000 0.427 138 V N 0.457 120.424 119.914 0.088 0.000 2.733 138 V HA 0.632 4.752 4.120 -0.001 0.000 0.306 138 V C -0.836 175.306 176.094 0.080 0.000 1.084 138 V CA -0.599 61.745 62.300 0.074 0.000 0.905 138 V CB 1.837 33.704 31.823 0.074 0.000 1.010 138 V HN 0.739 nan 8.190 nan 0.000 0.424 139 E N 1.988 122.227 120.200 0.065 0.000 2.396 139 E HA 0.599 4.949 4.350 -0.001 0.000 0.251 139 E C -1.261 175.370 176.600 0.052 0.000 0.949 139 E CA -0.527 55.913 56.400 0.067 0.000 0.834 139 E CB 2.286 32.022 29.700 0.061 0.000 1.309 139 E HN 0.945 nan 8.360 nan 0.000 0.405 140 D N 1.316 121.746 120.400 0.050 0.000 3.222 140 D HA -0.050 4.590 4.640 -0.001 0.000 0.198 140 D C -1.253 175.068 176.300 0.036 0.000 1.360 140 D CA 0.056 54.078 54.000 0.036 0.000 1.388 140 D CB 0.020 40.839 40.800 0.030 0.000 1.213 140 D HN 0.401 nan 8.370 nan 0.000 0.717 141 E N 0.292 120.515 120.200 0.039 0.000 3.439 141 E HA -0.183 4.167 4.350 -0.001 0.000 0.149 141 E C 1.015 177.644 176.600 0.048 0.000 1.846 141 E CA 1.546 57.969 56.400 0.038 0.000 0.770 141 E CB -1.380 28.336 29.700 0.027 0.000 1.082 141 E HN 0.978 nan 8.360 nan 0.000 0.357 142 G N 2.879 111.724 108.800 0.075 0.000 2.674 142 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.236 142 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.236 142 G C 0.442 175.434 174.900 0.153 0.000 1.178 142 G CA 0.783 45.956 45.100 0.122 0.000 0.721 142 G HN 0.461 nan 8.290 nan 0.000 0.515 143 R N 0.521 121.057 120.500 0.060 0.000 2.442 143 R HA 0.618 4.957 4.340 -0.001 0.000 0.291 143 R C 0.051 176.414 176.300 0.105 0.000 1.069 143 R CA 0.407 56.523 56.100 0.026 0.000 1.022 143 R CB 0.891 31.187 30.300 -0.007 0.000 0.976 143 R HN 0.609 nan 8.270 nan 0.000 0.443 144 L N 3.143 124.459 121.223 0.156 0.000 2.472 144 L HA 0.613 4.953 4.340 -0.001 0.000 0.260 144 L C -1.559 175.426 176.870 0.192 0.000 0.963 144 L CA -0.714 54.236 54.840 0.183 0.000 0.829 144 L CB 1.872 44.069 42.059 0.230 0.000 1.348 144 L HN 0.582 nan 8.230 nan 0.000 0.408 145 I N 3.610 124.288 120.570 0.179 0.000 2.582 145 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 145 I C -1.050 175.204 176.117 0.228 0.000 1.066 145 I CA -0.678 60.745 61.300 0.204 0.000 1.053 145 I CB 2.119 40.223 38.000 0.173 0.000 1.241 145 I HN 0.568 nan 8.210 nan 0.000 0.421 146 K N 5.143 125.716 120.400 0.289 0.000 2.345 146 K HA 0.852 5.172 4.320 -0.001 0.000 0.255 146 K C -1.576 175.133 176.600 0.182 0.000 0.934 146 K CA -0.447 55.968 56.287 0.213 0.000 0.801 146 K CB 2.147 34.768 32.500 0.202 0.000 1.137 146 K HN 0.771 nan 8.250 nan 0.000 0.424 147 A N 4.268 127.131 122.820 0.071 0.000 2.353 147 A HA 0.431 4.751 4.320 -0.001 0.000 0.299 147 A C -1.154 176.332 177.584 -0.164 0.000 1.089 147 A CA -0.746 51.212 52.037 -0.132 0.000 0.736 147 A CB 0.923 19.858 19.000 -0.108 0.000 1.195 147 A HN 0.913 nan 8.150 nan 0.000 0.447 148 E N 2.120 122.182 120.200 -0.230 0.000 2.393 148 E HA 0.718 5.068 4.350 -0.001 0.000 0.265 148 E C -2.968 173.523 176.600 -0.182 0.000 0.941 148 E CA -2.471 53.840 56.400 -0.148 0.000 0.801 148 E CB 1.403 31.050 29.700 -0.088 0.000 1.313 148 E HN 0.263 nan 8.360 nan 0.000 0.435 149 P HA 0.096 nan 4.420 nan 0.000 0.271 149 P C -1.000 176.256 177.300 -0.074 0.000 1.216 149 P CA 0.001 63.049 63.100 -0.087 0.000 0.776 149 P CB 0.917 32.581 31.700 -0.060 0.000 0.881 150 S N 1.298 116.965 115.700 -0.054 0.000 2.543 150 S HA 0.200 4.670 4.470 -0.001 0.000 0.273 150 S C 0.446 175.032 174.600 -0.023 0.000 1.152 150 S CA -0.523 57.657 58.200 -0.034 0.000 0.910 150 S CB 0.906 64.092 63.200 -0.024 0.000 1.105 150 S HN 0.315 nan 8.310 nan 0.000 0.465 151 D N 1.896 122.277 120.400 -0.031 0.000 2.182 151 D HA 0.004 4.644 4.640 -0.001 0.000 0.201 151 D C 1.157 177.426 176.300 -0.051 0.000 0.986 151 D CA 2.228 56.201 54.000 -0.045 0.000 0.847 151 D CB 0.259 41.033 40.800 -0.043 0.000 0.942 151 D HN 0.747 nan 8.370 nan 0.000 0.467 152 T N -2.739 111.801 114.554 -0.023 0.000 2.807 152 T HA 0.474 4.824 4.350 -0.001 0.000 0.277 152 T C -0.621 174.118 174.700 0.065 0.000 1.006 152 T CA -1.059 61.037 62.100 -0.007 0.000 1.006 152 T CB 1.198 70.054 68.868 -0.020 0.000 1.274 152 T HN -0.071 nan 8.240 nan 0.000 0.569 153 L N 1.168 122.455 121.223 0.106 0.000 2.264 153 L HA 0.657 4.996 4.340 -0.001 0.000 0.289 153 L C -0.310 176.692 176.870 0.221 0.000 1.044 153 L CA -0.235 54.739 54.840 0.224 0.000 0.807 153 L CB 0.391 42.599 42.059 0.248 0.000 1.192 153 L HN 0.934 nan 8.230 nan 0.000 0.425 154 E N 4.144 124.515 120.200 0.285 0.000 2.274 154 E HA 0.587 4.937 4.350 -0.001 0.000 0.269 154 E C -2.042 174.782 176.600 0.373 0.000 0.891 154 E CA -0.570 55.973 56.400 0.239 0.000 0.784 154 E CB 1.799 31.568 29.700 0.114 0.000 1.225 154 E HN 0.460 nan 8.360 nan 0.000 0.412 155 V N 3.372 123.518 119.914 0.388 0.000 2.638 155 V HA 0.500 4.619 4.120 -0.001 0.000 0.306 155 V C -0.463 175.819 176.094 0.313 0.000 1.052 155 V CA -0.561 61.960 62.300 0.369 0.000 0.885 155 V CB 2.224 34.207 31.823 0.266 0.000 0.999 155 V HN 0.739 nan 8.190 nan 0.000 0.424 156 T N 4.104 118.823 114.554 0.275 0.000 2.861 156 T HA 0.602 4.952 4.350 -0.001 0.000 0.287 156 T C -1.620 173.180 174.700 0.167 0.000 1.003 156 T CA -0.394 61.846 62.100 0.233 0.000 0.977 156 T CB 1.430 70.432 68.868 0.223 0.000 0.996 156 T HN 0.547 nan 8.240 nan 0.000 0.448 157 Y N 1.846 122.187 120.300 0.067 0.000 2.391 157 Y HA 0.552 5.102 4.550 -0.001 0.000 0.341 157 Y C -0.380 175.542 175.900 0.037 0.000 0.965 157 Y CA -0.890 57.205 58.100 -0.009 0.000 1.067 157 Y CB 1.405 39.907 38.460 0.070 0.000 1.199 157 Y HN 0.613 nan 8.280 nan 0.000 0.450 158 E N 3.742 123.656 120.200 -0.477 0.000 2.210 158 E HA 0.596 4.946 4.350 -0.001 0.000 0.266 158 E C -0.996 175.394 176.600 -0.350 0.000 0.883 158 E CA -0.895 55.421 56.400 -0.139 0.000 0.761 158 E CB 1.406 31.188 29.700 0.136 0.000 1.156 158 E HN 0.939 nan 8.360 nan 0.000 0.412 159 G N 2.338 111.065 108.800 -0.121 0.000 2.432 159 G HA2 0.309 4.268 3.960 -0.001 0.000 0.331 159 G HA3 0.309 4.268 3.960 -0.001 0.000 0.331 159 G C -0.706 174.001 174.900 -0.320 0.000 1.170 159 G CA -0.456 44.364 45.100 -0.467 0.000 0.943 159 G HN 0.577 nan 8.290 nan 0.000 0.483 160 E N 1.306 121.188 120.200 -0.529 0.000 3.786 160 E HA 0.287 4.637 4.350 -0.001 0.000 0.215 160 E C -0.807 175.658 176.600 -0.225 0.000 1.188 160 E CA -0.597 55.700 56.400 -0.172 0.000 1.248 160 E CB 0.012 29.702 29.700 -0.016 0.000 1.260 160 E HN 0.327 nan 8.360 nan 0.000 0.426 161 F N 1.371 121.349 119.950 0.046 0.000 2.578 161 F HA 0.080 4.607 4.527 -0.001 0.000 0.376 161 F C 1.655 177.456 175.800 0.001 0.000 1.085 161 F CA 0.222 58.245 58.000 0.038 0.000 1.260 161 F CB 0.751 39.790 39.000 0.064 0.000 1.095 161 F HN 0.173 nan 8.300 nan 0.000 0.573 162 K N 1.264 121.738 120.400 0.123 0.000 2.288 162 K HA -0.114 4.205 4.320 -0.001 0.000 0.201 162 K C 0.784 177.400 176.600 0.028 0.000 1.048 162 K CA 0.559 56.850 56.287 0.006 0.000 0.956 162 K CB -0.202 32.213 32.500 -0.141 0.000 0.746 162 K HN 0.637 nan 8.250 nan 0.000 0.461 168 L N 1.897 122.702 121.223 -0.697 0.000 2.012 168 L HA 0.258 4.598 4.340 -0.001 0.000 0.210 168 L C 1.991 178.850 176.870 -0.019 0.000 1.073 168 L CA 2.059 56.612 54.840 -0.478 0.000 0.748 168 L CB -1.235 40.440 42.059 -0.640 0.000 0.891 168 L HN 0.750 nan 8.230 nan 0.000 0.431 169 G N -0.328 108.545 108.800 0.121 0.000 2.512 169 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.254 169 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.254 169 G C -0.105 174.940 174.900 0.241 0.000 1.199 169 G CA -0.245 44.955 45.100 0.166 0.000 0.941 169 G HN 0.266 nan 8.290 nan 0.000 0.569 170 R N 1.793 122.402 120.500 0.182 0.000 2.239 170 R HA 0.440 4.779 4.340 -0.001 0.000 0.332 170 R C 0.149 176.564 176.300 0.191 0.000 0.988 170 R CA -0.149 56.062 56.100 0.185 0.000 0.859 170 R CB 0.880 31.264 30.300 0.139 0.000 1.148 170 R HN 0.729 nan 8.270 nan 0.000 0.482 171 Q N 2.265 122.216 119.800 0.250 0.000 2.456 171 Q HA 0.570 4.909 4.340 -0.001 0.000 0.283 171 Q C -1.275 174.878 176.000 0.256 0.000 1.084 171 Q CA -1.291 54.648 55.803 0.227 0.000 0.801 171 Q CB 2.809 31.672 28.738 0.208 0.000 1.434 171 Q HN 0.411 nan 8.270 nan 0.000 0.419 172 K N 0.198 120.737 120.400 0.233 0.000 2.536 172 K HA 0.708 5.028 4.320 -0.001 0.000 0.269 172 K C -1.876 174.901 176.600 0.295 0.000 0.965 172 K CA -0.819 55.623 56.287 0.258 0.000 0.860 172 K CB 2.132 34.750 32.500 0.197 0.000 1.423 172 K HN 0.576 nan 8.250 nan 0.000 0.438 173 F N 0.455 120.503 119.950 0.163 0.000 2.588 173 F HA 0.561 5.088 4.527 -0.001 0.000 0.314 173 F C -1.426 174.461 175.800 0.145 0.000 1.069 173 F CA -0.292 57.785 58.000 0.129 0.000 0.931 173 F CB 2.829 41.897 39.000 0.114 0.000 1.260 173 F HN 0.600 nan 8.300 nan 0.000 0.465 174 T N 5.449 119.661 114.554 -0.570 0.000 2.881 174 T HA 0.370 4.719 4.350 -0.001 0.000 0.291 174 T C -1.223 173.338 174.700 -0.232 0.000 0.990 174 T CA -0.297 61.680 62.100 -0.204 0.000 0.976 174 T CB 0.937 69.712 68.868 -0.156 0.000 0.970 174 T HN 0.496 nan 8.240 nan 0.000 0.438 180 E N 1.457 121.328 120.200 -0.548 0.000 2.608 180 E HA 0.389 4.738 4.350 -0.001 0.000 0.259 180 E C 1.228 177.713 176.600 -0.191 0.000 0.951 180 E CA 1.633 57.890 56.400 -0.238 0.000 0.945 180 E CB 0.479 30.148 29.700 -0.051 0.000 0.916 180 E HN 1.888 nan 8.360 nan 0.000 0.477 181 G N 3.473 112.244 108.800 -0.049 0.000 2.176 181 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.232 181 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.232 181 G C 0.331 175.239 174.900 0.012 0.000 0.986 181 G CA -0.089 45.013 45.100 0.003 0.000 0.643 181 G HN 0.540 nan 8.290 nan 0.000 0.522 182 N N 0.518 119.199 118.700 -0.030 0.000 2.416 182 N HA 0.411 5.150 4.740 -0.001 0.000 0.267 182 N C 1.284 177.025 175.510 0.384 0.000 1.294 182 N CA 0.236 53.327 53.050 0.070 0.000 0.891 182 N CB 0.620 39.046 38.487 -0.100 0.000 1.238 182 N HN 0.419 nan 8.380 nan 0.000 0.508 183 E N 0.639 121.076 120.200 0.395 0.000 2.051 183 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 183 E C 1.076 177.683 176.600 0.013 0.000 0.991 183 E CA 1.063 57.625 56.400 0.270 0.000 0.799 183 E CB -0.060 29.736 29.700 0.160 0.000 0.748 183 E HN 0.414 nan 8.360 nan 0.000 0.449 184 E N 0.359 120.569 120.200 0.017 0.000 2.455 184 E HA -0.190 4.159 4.350 -0.001 0.000 0.202 184 E C 1.331 177.937 176.600 0.010 0.000 1.045 184 E CA 0.541 56.939 56.400 -0.003 0.000 0.872 184 E CB -0.023 29.748 29.700 0.119 0.000 0.792 184 E HN 0.300 nan 8.360 nan 0.000 0.542 185 E N -0.291 119.933 120.200 0.041 0.000 2.442 185 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 185 E C 1.617 178.120 176.600 -0.161 0.000 1.030 185 E CA 0.404 56.788 56.400 -0.027 0.000 0.869 185 E CB 0.372 30.159 29.700 0.146 0.000 0.857 185 E HN 0.419 nan 8.360 nan 0.000 0.505 186 I N -3.475 117.030 120.570 -0.108 0.000 4.655 186 I HA 0.108 4.278 4.170 -0.001 0.000 0.333 186 I C 1.489 177.378 176.117 -0.380 0.000 1.312 186 I CA -0.054 61.111 61.300 -0.224 0.000 1.270 186 I CB 0.539 38.450 38.000 -0.149 0.000 1.318 186 I HN -0.113 nan 8.210 nan 0.000 0.456 187 V N -0.718 119.006 119.914 -0.316 0.000 3.510 187 V HA 0.134 4.253 4.120 -0.001 0.000 0.270 187 V C 1.669 177.594 176.094 -0.281 0.000 1.201 187 V CA 1.040 63.079 62.300 -0.435 0.000 1.166 187 V CB -0.408 31.226 31.823 -0.315 0.000 0.825 187 V HN 0.523 nan 8.190 nan 0.000 0.484 188 L N 0.524 121.643 121.223 -0.174 0.000 2.638 188 L HA 0.559 4.898 4.340 -0.001 0.000 0.232 188 L C 1.596 178.381 176.870 -0.141 0.000 1.099 188 L CA 0.350 55.129 54.840 -0.101 0.000 0.883 188 L CB -0.004 41.992 42.059 -0.104 0.000 1.136 188 L HN 0.359 nan 8.230 nan 0.000 0.492 189 A N 1.021 123.748 122.820 -0.154 0.000 2.450 189 A HA 0.349 4.669 4.320 -0.001 0.000 0.255 189 A C 0.300 177.844 177.584 -0.067 0.000 1.096 189 A CA -0.083 51.903 52.037 -0.084 0.000 0.778 189 A CB 0.141 19.110 19.000 -0.052 0.000 1.031 189 A HN 0.258 nan 8.150 nan 0.000 0.494 190 R N 0.379 120.847 120.500 -0.054 0.000 2.541 190 R HA 0.445 4.785 4.340 -0.001 0.000 0.263 190 R C 0.617 176.788 176.300 -0.215 0.000 1.112 190 R CA -0.156 55.903 56.100 -0.068 0.000 1.170 190 R CB 0.506 30.756 30.300 -0.084 0.000 1.167 190 R HN 0.739 nan 8.270 nan 0.000 0.582 191 T N 0.672 115.011 114.554 -0.359 0.000 2.910 191 T HA 0.427 4.777 4.350 -0.001 0.000 0.293 191 T C -0.613 173.896 174.700 -0.318 0.000 1.015 191 T CA -0.550 61.151 62.100 -0.666 0.000 1.094 191 T CB 0.270 68.906 68.868 -0.386 0.000 0.968 191 T HN 0.371 nan 8.240 nan 0.000 0.521 192 F N 1.390 121.086 119.950 -0.423 0.000 2.620 192 F HA 0.921 5.448 4.527 -0.001 0.000 0.320 192 F C -0.715 174.827 175.800 -0.431 0.000 1.069 192 F CA -1.394 56.368 58.000 -0.395 0.000 0.953 192 F CB 1.246 39.988 39.000 -0.431 0.000 1.322 192 F HN 0.800 nan 8.300 nan 0.000 0.479 193 A N 1.495 124.110 122.820 -0.340 0.000 2.589 193 A HA 0.719 5.039 4.320 -0.001 0.000 0.296 193 A C -1.861 175.371 177.584 -0.587 0.000 1.062 193 A CA -0.751 51.007 52.037 -0.465 0.000 0.686 193 A CB 0.659 19.460 19.000 -0.332 0.000 1.282 193 A HN 0.686 nan 8.150 nan 0.000 0.404 194 F N 0.843 120.553 119.950 -0.400 0.000 2.370 194 F HA 0.349 4.875 4.527 -0.001 0.000 0.319 194 F C 1.662 177.151 175.800 -0.518 0.000 1.129 194 F CA 0.278 57.876 58.000 -0.669 0.000 1.109 194 F CB 0.849 38.793 39.000 -1.760 0.000 1.262 194 F HN 0.781 nan 8.300 nan 0.000 0.534 195 D N -0.319 120.015 120.400 -0.111 0.000 2.144 195 D HA -0.216 4.424 4.640 -0.001 0.000 0.199 195 D C 0.459 176.805 176.300 0.077 0.000 0.984 195 D CA 0.596 54.566 54.000 -0.050 0.000 0.834 195 D CB -1.045 39.816 40.800 0.102 0.000 0.955 195 D HN 0.549 nan 8.370 nan 0.000 0.465 196 W N 1.186 122.581 121.300 0.158 0.000 2.351 196 W HA 0.549 5.209 4.660 -0.001 0.000 0.421 196 W C -0.371 176.222 176.519 0.124 0.000 1.000 196 W CA -0.665 56.751 57.345 0.117 0.000 1.610 196 W CB -0.084 29.430 29.460 0.090 0.000 1.700 196 W HN 0.063 nan 8.180 nan 0.000 0.351 197 E N 1.392 121.672 120.200 0.132 0.000 3.470 197 E HA -0.219 4.131 4.350 -0.001 0.000 0.400 197 E C 1.557 178.194 176.600 0.062 0.000 0.458 197 E CA 0.361 56.838 56.400 0.129 0.000 1.505 197 E CB -1.208 28.564 29.700 0.120 0.000 2.397 197 E HN 0.318 nan 8.360 nan 0.000 0.407 198 I N 2.036 122.593 120.570 -0.022 0.000 2.182 198 I HA -0.377 3.792 4.170 -0.001 0.000 0.248 198 I C 2.421 178.537 176.117 -0.001 0.000 1.073 198 I CA 2.405 63.675 61.300 -0.050 0.000 1.335 198 I CB -0.990 36.960 38.000 -0.083 0.000 1.031 198 I HN 0.355 nan 8.210 nan 0.000 0.420 199 E N 0.371 120.598 120.200 0.045 0.000 2.021 199 E HA -0.333 4.016 4.350 -0.001 0.000 0.200 199 E C 2.323 178.974 176.600 0.086 0.000 1.015 199 E CA 2.001 58.440 56.400 0.064 0.000 0.824 199 E CB -0.293 29.462 29.700 0.091 0.000 0.762 199 E HN 0.552 nan 8.360 nan 0.000 0.454 200 H N 0.771 119.859 119.070 0.029 0.000 2.267 200 H HA -0.192 4.363 4.556 -0.001 0.000 0.291 200 H C 2.104 177.447 175.328 0.024 0.000 1.094 200 H CA 2.569 58.639 56.048 0.035 0.000 1.227 200 H CB -0.569 29.223 29.762 0.051 0.000 1.351 200 H HN 0.246 nan 8.280 nan 0.000 0.483 201 I N 0.147 120.637 120.570 -0.132 0.000 2.151 201 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 201 I C 2.458 178.506 176.117 -0.116 0.000 1.080 201 I CA 1.568 62.760 61.300 -0.181 0.000 1.339 201 I CB -0.313 37.616 38.000 -0.119 0.000 1.039 201 I HN 0.275 nan 8.210 nan 0.000 0.409 202 K N 0.610 120.973 120.400 -0.062 0.000 2.148 202 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 202 K C 2.093 178.667 176.600 -0.043 0.000 1.050 202 K CA 1.063 57.328 56.287 -0.036 0.000 0.942 202 K CB -0.214 32.275 32.500 -0.017 0.000 0.724 202 K HN 0.116 nan 8.250 nan 0.000 0.446 203 K N 1.275 121.645 120.400 -0.050 0.000 2.155 203 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 203 K C 1.522 178.085 176.600 -0.061 0.000 1.052 203 K CA 0.649 56.917 56.287 -0.032 0.000 0.948 203 K CB 0.090 32.598 32.500 0.013 0.000 0.728 203 K HN 0.057 nan 8.250 nan 0.000 0.448 204 V N -1.799 118.034 119.914 -0.136 0.000 3.490 204 V HA 0.369 4.489 4.120 -0.001 0.000 0.315 204 V C 0.557 176.594 176.094 -0.094 0.000 1.284 204 V CA 0.064 62.290 62.300 -0.123 0.000 1.233 204 V CB -0.893 30.807 31.823 -0.205 0.000 1.101 204 V HN 0.312 nan 8.190 nan 0.000 0.425 205 G N 0.797 109.553 108.800 -0.073 0.000 2.333 205 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.296 205 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.296 205 G C -0.502 174.362 174.900 -0.061 0.000 1.059 205 G CA 0.801 45.866 45.100 -0.059 0.000 1.050 205 G HN 0.711 nan 8.290 nan 0.000 0.508 206 L N -1.666 119.534 121.223 -0.038 0.000 2.491 206 L HA 0.747 5.087 4.340 -0.001 0.000 0.254 206 L C 1.466 178.411 176.870 0.125 0.000 1.048 206 L CA -0.608 54.244 54.840 0.019 0.000 0.855 206 L CB 1.725 43.727 42.059 -0.095 0.000 1.466 206 L HN 1.184 nan 8.230 nan 0.000 0.409 207 G N 0.237 109.243 108.800 0.342 0.000 2.168 207 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 207 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 207 G C 0.786 175.701 174.900 0.025 0.000 0.997 207 G CA 0.889 46.061 45.100 0.120 0.000 0.708 207 G HN 0.714 nan 8.290 nan 0.000 0.520 208 K N -0.332 120.091 120.400 0.039 0.000 2.281 208 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 208 K C 2.508 179.106 176.600 -0.004 0.000 1.046 208 K CA 1.192 57.486 56.287 0.012 0.000 0.938 208 K CB -0.131 32.378 32.500 0.016 0.000 0.737 208 K HN 0.435 nan 8.250 nan 0.000 0.458 209 G N 0.825 109.613 108.800 -0.020 0.000 2.887 209 G HA2 0.058 4.018 3.960 -0.001 0.000 0.211 209 G HA3 0.058 4.018 3.960 -0.001 0.000 0.211 209 G C 0.578 175.449 174.900 -0.048 0.000 1.152 209 G CA -0.032 45.050 45.100 -0.030 0.000 0.769 209 G HN 0.284 nan 8.290 nan 0.000 0.541 210 G N 0.374 109.133 108.800 -0.068 0.000 2.484 210 G HA2 0.415 4.374 3.960 -0.001 0.000 0.235 210 G HA3 0.415 4.374 3.960 -0.001 0.000 0.235 210 G C 0.170 175.036 174.900 -0.057 0.000 1.282 210 G CA 0.969 46.021 45.100 -0.080 0.000 0.857 210 G HN 1.110 nan 8.290 nan 0.000 0.571 211 S N 0.680 116.345 115.700 -0.059 0.000 2.615 211 S HA 0.261 4.731 4.470 -0.001 0.000 0.268 211 S C 0.654 175.227 174.600 -0.045 0.000 1.146 211 S CA -0.849 57.326 58.200 -0.042 0.000 0.818 211 S CB 0.554 63.741 63.200 -0.022 0.000 1.111 211 S HN 0.432 nan 8.310 nan 0.000 0.465 212 L N 0.917 122.122 121.223 -0.030 0.000 2.456 212 L HA 0.069 4.408 4.340 -0.001 0.000 0.224 212 L C 2.084 178.943 176.870 -0.019 0.000 1.148 212 L CA 0.835 55.661 54.840 -0.023 0.000 0.825 212 L CB -0.546 41.514 42.059 0.002 0.000 0.937 212 L HN 0.695 nan 8.230 nan 0.000 0.450 213 K N 0.401 120.792 120.400 -0.014 0.000 2.314 213 K HA -0.037 4.283 4.320 -0.001 0.000 0.198 213 K C 1.416 178.012 176.600 -0.006 0.000 1.045 213 K CA 1.189 57.473 56.287 -0.006 0.000 0.988 213 K CB 0.065 32.568 32.500 0.004 0.000 0.783 213 K HN 0.434 nan 8.250 nan 0.000 0.484 214 N N -1.016 117.673 118.700 -0.018 0.000 2.257 214 N HA -0.002 4.738 4.740 -0.001 0.000 0.200 214 N C -0.152 175.331 175.510 -0.045 0.000 1.163 214 N CA 0.005 53.044 53.050 -0.017 0.000 0.891 214 N CB 0.856 39.331 38.487 -0.020 0.000 1.067 214 N HN -0.266 nan 8.380 nan 0.000 0.497 215 T N 0.554 115.068 114.554 -0.067 0.000 2.893 215 T HA 0.405 4.755 4.350 -0.001 0.000 0.291 215 T C -1.356 173.290 174.700 -0.090 0.000 1.028 215 T CA -0.687 61.353 62.100 -0.101 0.000 0.995 215 T CB 2.097 70.887 68.868 -0.131 0.000 1.051 215 T HN 0.149 nan 8.240 nan 0.000 0.470 216 L N 3.654 124.819 121.223 -0.098 0.000 2.264 216 L HA 0.595 4.935 4.340 -0.001 0.000 0.287 216 L C -0.913 175.901 176.870 -0.094 0.000 1.039 216 L CA -0.594 54.201 54.840 -0.074 0.000 0.829 216 L CB 0.421 42.441 42.059 -0.066 0.000 1.211 216 L HN 0.388 nan 8.230 nan 0.000 0.427 217 V N 6.478 126.341 119.914 -0.086 0.000 2.406 217 V HA 0.293 4.412 4.120 -0.001 0.000 0.272 217 V C 0.238 176.331 176.094 -0.001 0.000 1.043 217 V CA -0.290 61.926 62.300 -0.141 0.000 0.915 217 V CB 1.272 32.940 31.823 -0.258 0.000 0.988 217 V HN 0.583 nan 8.190 nan 0.000 0.466 218 L N 4.579 125.773 121.223 -0.048 0.000 2.317 218 L HA 0.759 5.099 4.340 -0.001 0.000 0.281 218 L C 0.887 177.989 176.870 0.387 0.000 1.024 218 L CA -0.188 54.761 54.840 0.180 0.000 0.810 218 L CB 1.586 43.657 42.059 0.020 0.000 1.240 218 L HN 0.727 nan 8.230 nan 0.000 0.427 219 G N 0.550 109.716 108.800 0.610 0.000 2.537 219 G HA2 0.236 4.196 3.960 -0.001 0.000 0.297 219 G HA3 0.236 4.196 3.960 -0.001 0.000 0.297 219 G C 0.422 175.762 174.900 0.732 0.000 1.310 219 G CA -0.416 45.100 45.100 0.694 0.000 1.027 219 G HN 0.585 nan 8.290 nan 0.000 0.505 220 K N -0.570 120.214 120.400 0.640 0.000 2.280 220 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 220 K C 0.187 177.065 176.600 0.464 0.000 1.047 220 K CA 1.753 58.349 56.287 0.515 0.000 0.942 220 K CB 0.146 32.787 32.500 0.234 0.000 0.739 220 K HN 0.605 nan 8.250 nan 0.000 0.457 221 D N -1.910 118.737 120.400 0.412 0.000 4.099 221 D HA 0.071 4.711 4.640 -0.001 0.000 0.262 221 D C -1.021 175.212 176.300 -0.111 0.000 1.445 221 D CA -0.611 53.551 54.000 0.270 0.000 0.779 221 D CB -0.673 40.218 40.800 0.152 0.000 1.348 221 D HN 0.249 nan 8.370 nan 0.000 0.803 222 K N -1.709 118.655 120.400 -0.060 0.000 2.658 222 K HA 0.696 5.015 4.320 -0.001 0.000 0.293 222 K C -1.829 174.774 176.600 0.006 0.000 1.026 222 K CA -1.102 55.069 56.287 -0.192 0.000 0.871 222 K CB 1.526 33.924 32.500 -0.171 0.000 1.524 222 K HN -0.108 nan 8.250 nan 0.000 0.400 223 V N 2.692 122.577 119.914 -0.048 0.000 2.376 223 V HA 0.182 4.302 4.120 -0.001 0.000 0.287 223 V C 0.018 176.154 176.094 0.069 0.000 1.015 223 V CA -0.630 61.727 62.300 0.094 0.000 0.834 223 V CB 0.568 32.421 31.823 0.051 0.000 1.001 223 V HN 0.765 nan 8.190 nan 0.000 0.428 224 Y N 2.339 122.645 120.300 0.011 0.000 2.097 224 Y HA -0.154 4.396 4.550 -0.001 0.000 0.282 224 Y C 1.467 177.359 175.900 -0.014 0.000 1.152 224 Y CA 1.034 59.135 58.100 0.001 0.000 1.136 224 Y CB -0.417 38.047 38.460 0.007 0.000 0.975 224 Y HN 0.618 nan 8.280 nan 0.000 0.498 225 N N 2.697 121.488 118.700 0.151 0.000 2.292 225 N HA -0.077 4.662 4.740 -0.001 0.000 0.258 225 N C -1.770 173.755 175.510 0.025 0.000 1.261 225 N CA -0.098 52.988 53.050 0.059 0.000 0.845 225 N CB 0.122 38.621 38.487 0.020 0.000 1.064 225 N HN 0.184 nan 8.380 nan 0.000 0.471 226 P HA -0.146 nan 4.420 nan 0.000 0.225 226 P C 0.425 177.713 177.300 -0.021 0.000 1.156 226 P CA 0.998 64.092 63.100 -0.009 0.000 0.787 226 P CB 0.239 31.936 31.700 -0.006 0.000 0.802 227 E N 0.491 120.677 120.200 -0.024 0.000 2.511 227 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 227 E C 1.015 177.585 176.600 -0.051 0.000 1.066 227 E CA 0.483 56.859 56.400 -0.040 0.000 0.871 227 E CB -0.938 28.735 29.700 -0.046 0.000 0.863 227 E HN 0.136 nan 8.360 nan 0.000 0.520 228 G N 1.406 110.182 108.800 -0.040 0.000 2.801 228 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 228 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 228 G C -0.303 174.562 174.900 -0.057 0.000 1.385 228 G CA 0.014 45.089 45.100 -0.042 0.000 0.894 228 G HN 0.274 nan 8.290 nan 0.000 0.562 229 L N 0.358 121.550 121.223 -0.051 0.000 2.350 229 L HA 0.392 4.731 4.340 -0.001 0.000 0.275 229 L C 2.077 178.862 176.870 -0.142 0.000 1.099 229 L CA -0.683 54.109 54.840 -0.080 0.000 0.808 229 L CB 1.165 43.206 42.059 -0.029 0.000 1.149 229 L HN 0.727 nan 8.230 nan 0.000 0.442 230 R N 1.944 122.287 120.500 -0.262 0.000 2.062 230 R HA 0.018 4.358 4.340 -0.001 0.000 0.229 230 R C -0.396 175.620 176.300 -0.473 0.000 1.128 230 R CA 1.207 57.018 56.100 -0.481 0.000 0.960 230 R CB 0.012 29.836 30.300 -0.794 0.000 0.855 230 R HN 0.437 nan 8.270 nan 0.000 0.432 231 Y N 0.304 120.556 120.300 -0.080 0.000 2.485 231 Y HA 0.081 4.631 4.550 -0.001 0.000 0.345 231 Y C 1.325 177.194 175.900 -0.050 0.000 0.998 231 Y CA -1.109 56.953 58.100 -0.063 0.000 1.059 231 Y CB 1.412 39.819 38.460 -0.089 0.000 1.234 231 Y HN 0.033 nan 8.280 nan 0.000 0.461 232 E N 0.956 121.248 120.200 0.154 0.000 2.114 232 E HA -0.297 4.052 4.350 -0.001 0.000 0.199 232 E C -0.025 176.603 176.600 0.048 0.000 1.008 232 E CA 2.251 58.707 56.400 0.094 0.000 0.810 232 E CB -0.417 29.342 29.700 0.099 0.000 0.739 232 E HN 0.844 nan 8.360 nan 0.000 0.456 233 N N 0.379 119.115 118.700 0.059 0.000 2.389 233 N HA 0.068 4.808 4.740 -0.001 0.000 0.260 233 N C 0.906 176.382 175.510 -0.056 0.000 1.191 233 N CA 0.178 53.223 53.050 -0.008 0.000 0.885 233 N CB 0.731 39.265 38.487 0.078 0.000 1.162 233 N HN 0.282 nan 8.380 nan 0.000 0.512 234 E N 0.996 121.181 120.200 -0.025 0.000 2.108 234 E HA -0.203 4.147 4.350 -0.001 0.000 0.203 234 E C -0.842 175.680 176.600 -0.129 0.000 1.022 234 E CA 1.741 58.129 56.400 -0.020 0.000 0.823 234 E CB -0.519 29.139 29.700 -0.069 0.000 0.744 234 E HN 0.319 nan 8.360 nan 0.000 0.456 235 P HA -0.191 nan 4.420 nan 0.000 0.213 235 P C 1.528 178.728 177.300 -0.167 0.000 1.170 235 P CA 1.507 64.167 63.100 -0.734 0.000 0.902 235 P CB -0.019 30.737 31.700 -1.573 0.000 0.789 236 V N -0.194 119.693 119.914 -0.045 0.000 2.380 236 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 236 V C 2.470 178.610 176.094 0.077 0.000 1.063 236 V CA 1.878 64.321 62.300 0.240 0.000 1.055 236 V CB -1.043 30.997 31.823 0.360 0.000 0.657 236 V HN 0.100 nan 8.190 nan 0.000 0.455 237 R N -0.652 119.793 120.500 -0.093 0.000 2.082 237 R HA -0.222 4.118 4.340 -0.001 0.000 0.234 237 R C 2.350 178.570 176.300 -0.133 0.000 1.136 237 R CA 2.127 58.045 56.100 -0.304 0.000 0.935 237 R CB -0.702 29.306 30.300 -0.486 0.000 0.842 237 R HN 0.648 nan 8.270 nan 0.000 0.430 238 H N 1.252 120.267 119.070 -0.091 0.000 2.319 238 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 238 H C 1.877 177.191 175.328 -0.024 0.000 1.097 238 H CA 1.800 57.833 56.048 -0.024 0.000 1.285 238 H CB 0.160 29.969 29.762 0.079 0.000 1.368 238 H HN -0.071 nan 8.280 nan 0.000 0.495 239 K N -0.048 120.343 120.400 -0.014 0.000 2.160 239 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 239 K C 2.261 178.594 176.600 -0.446 0.000 1.047 239 K CA 1.180 57.226 56.287 -0.401 0.000 0.930 239 K CB -0.402 31.440 32.500 -1.096 0.000 0.720 239 K HN 0.270 nan 8.250 nan 0.000 0.450 240 V N 0.842 120.605 119.914 -0.251 0.000 2.379 240 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 240 V C 2.069 178.070 176.094 -0.156 0.000 1.044 240 V CA 1.374 63.613 62.300 -0.101 0.000 1.036 240 V CB -0.558 31.320 31.823 0.091 0.000 0.664 240 V HN 0.119 nan 8.190 nan 0.000 0.453 241 F N 1.566 121.292 119.950 -0.373 0.000 2.043 241 F HA -0.236 4.290 4.527 -0.001 0.000 0.297 241 F C 2.290 177.855 175.800 -0.393 0.000 1.121 241 F CA 2.140 59.878 58.000 -0.437 0.000 1.199 241 F CB -0.578 38.091 39.000 -0.552 0.000 0.968 241 F HN 0.200 nan 8.300 nan 0.000 0.478 242 D N 0.405 120.578 120.400 -0.378 0.000 2.137 242 D HA -0.243 4.397 4.640 -0.001 0.000 0.189 242 D C 2.319 178.468 176.300 -0.252 0.000 0.998 242 D CA 1.884 55.713 54.000 -0.284 0.000 0.839 242 D CB -0.903 39.722 40.800 -0.292 0.000 0.962 242 D HN 0.319 nan 8.370 nan 0.000 0.446 243 L N 1.216 122.282 121.223 -0.263 0.000 2.021 243 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 243 L C 2.307 179.046 176.870 -0.219 0.000 1.074 243 L CA 1.445 56.160 54.840 -0.209 0.000 0.760 243 L CB -0.794 41.166 42.059 -0.165 0.000 0.889 243 L HN 0.104 nan 8.230 nan 0.000 0.433 244 I N -0.619 119.789 120.570 -0.271 0.000 2.099 244 I HA -0.286 3.884 4.170 -0.001 0.000 0.239 244 I C 2.526 178.586 176.117 -0.095 0.000 1.066 244 I CA 1.591 62.734 61.300 -0.261 0.000 1.324 244 I CB -1.206 36.537 38.000 -0.428 0.000 1.037 244 I HN 0.448 nan 8.210 nan 0.000 0.401 245 G N 0.208 108.867 108.800 -0.236 0.000 2.469 245 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.219 245 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.219 245 G C 1.323 176.214 174.900 -0.015 0.000 1.150 245 G CA 1.125 46.148 45.100 -0.129 0.000 0.763 245 G HN 0.306 nan 8.290 nan 0.000 0.561 246 D N 0.451 120.830 120.400 -0.036 0.000 2.104 246 D HA -0.066 4.573 4.640 -0.001 0.000 0.194 246 D C 2.658 178.947 176.300 -0.018 0.000 0.994 246 D CA 0.520 54.521 54.000 0.002 0.000 0.830 246 D CB -0.338 40.470 40.800 0.014 0.000 0.959 246 D HN 0.270 nan 8.370 nan 0.000 0.452 247 L N 0.133 121.323 121.223 -0.056 0.000 2.189 247 L HA -0.225 4.115 4.340 -0.001 0.000 0.214 247 L C 2.255 179.095 176.870 -0.050 0.000 1.097 247 L CA 0.709 55.502 54.840 -0.078 0.000 0.764 247 L CB -0.358 41.609 42.059 -0.153 0.000 0.900 247 L HN 0.126 nan 8.230 nan 0.000 0.436 248 Y N 0.337 120.475 120.300 -0.270 0.000 2.680 248 Y HA -0.101 4.449 4.550 -0.001 0.000 0.303 248 Y C 1.861 177.606 175.900 -0.258 0.000 1.166 248 Y CA 0.555 58.357 58.100 -0.496 0.000 1.344 248 Y CB -0.383 37.770 38.460 -0.512 0.000 1.002 248 Y HN 0.165 nan 8.280 nan 0.000 0.537 249 L N -0.342 120.856 121.223 -0.041 0.000 2.627 249 L HA -0.080 4.260 4.340 -0.001 0.000 0.233 249 L C 1.601 178.449 176.870 -0.035 0.000 1.144 249 L CA 0.203 55.012 54.840 -0.051 0.000 0.892 249 L CB -0.248 41.821 42.059 0.015 0.000 1.039 249 L HN 0.171 nan 8.230 nan 0.000 0.442 250 L N -0.358 120.798 121.223 -0.111 0.000 2.554 250 L HA 0.099 4.439 4.340 -0.001 0.000 0.226 250 L C 1.511 178.318 176.870 -0.106 0.000 1.137 250 L CA 0.706 55.413 54.840 -0.221 0.000 0.863 250 L CB -0.217 41.427 42.059 -0.692 0.000 0.985 250 L HN 0.494 nan 8.230 nan 0.000 0.451 251 G N 0.124 108.873 108.800 -0.085 0.000 2.159 251 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 251 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 251 G C 0.089 174.994 174.900 0.008 0.000 0.986 251 G CA 0.083 45.141 45.100 -0.069 0.000 0.651 251 G HN 0.465 nan 8.290 nan 0.000 0.523 252 S N -1.955 113.825 115.700 0.134 0.000 2.680 252 S HA 0.588 5.057 4.470 -0.001 0.000 0.284 252 S C -3.351 171.413 174.600 0.273 0.000 1.055 252 S CA -0.764 57.592 58.200 0.260 0.000 0.849 252 S CB 1.744 65.046 63.200 0.169 0.000 1.068 252 S HN 0.168 nan 8.310 nan 0.000 0.453 253 P HA 0.160 nan 4.420 nan 0.000 0.264 253 P C -0.698 176.855 177.300 0.422 0.000 1.173 253 P CA -0.050 63.134 63.100 0.140 0.000 0.761 253 P CB 0.305 32.062 31.700 0.094 0.000 0.794 254 V N 4.236 124.511 119.914 0.602 0.000 2.850 254 V HA 0.445 4.565 4.120 -0.001 0.000 0.315 254 V C 0.237 176.620 176.094 0.481 0.000 1.064 254 V CA -0.323 62.310 62.300 0.555 0.000 0.979 254 V CB 1.842 33.970 31.823 0.509 0.000 1.039 254 V HN 0.384 nan 8.190 nan 0.000 0.452 255 K N 2.423 123.085 120.400 0.437 0.000 2.656 255 K HA 0.678 4.997 4.320 -0.001 0.000 0.241 255 K C -0.260 176.477 176.600 0.228 0.000 0.967 255 K CA -0.107 56.338 56.287 0.264 0.000 0.946 255 K CB 1.700 34.266 32.500 0.110 0.000 1.164 255 K HN 1.029 nan 8.250 nan 0.000 0.459 256 G N 1.176 110.119 108.800 0.238 0.000 2.495 256 G HA2 0.306 4.266 3.960 -0.001 0.000 0.294 256 G HA3 0.306 4.266 3.960 -0.001 0.000 0.294 256 G C -1.694 173.144 174.900 -0.102 0.000 1.397 256 G CA -0.691 44.377 45.100 -0.054 0.000 0.790 256 G HN 0.193 nan 8.290 nan 0.000 0.486 257 K N 0.462 120.657 120.400 -0.342 0.000 2.389 257 K HA 0.622 4.942 4.320 -0.001 0.000 0.261 257 K C -1.398 175.062 176.600 -0.233 0.000 1.014 257 K CA -0.583 55.630 56.287 -0.122 0.000 0.920 257 K CB 0.500 32.965 32.500 -0.058 0.000 1.149 257 K HN 0.223 nan 8.250 nan 0.000 0.444 258 F N 3.457 123.495 119.950 0.148 0.000 2.469 258 F HA 0.330 4.856 4.527 -0.001 0.000 0.332 258 F C -0.485 175.438 175.800 0.204 0.000 1.103 258 F CA -0.984 57.115 58.000 0.165 0.000 0.979 258 F CB 1.022 40.108 39.000 0.143 0.000 1.137 258 F HN 0.380 nan 8.300 nan 0.000 0.463 259 Y N 1.992 122.449 120.300 0.262 0.000 2.326 259 Y HA 0.557 5.106 4.550 -0.001 0.000 0.331 259 Y C -0.681 175.338 175.900 0.198 0.000 0.962 259 Y CA -0.653 57.562 58.100 0.191 0.000 1.167 259 Y CB 1.566 40.093 38.460 0.112 0.000 1.148 259 Y HN 0.554 nan 8.280 nan 0.000 0.463 260 S N 7.449 122.893 115.700 -0.427 0.000 2.552 260 S HA 0.505 4.975 4.470 -0.001 0.000 0.314 260 S C -1.758 172.464 174.600 -0.629 0.000 1.099 260 S CA -0.480 57.560 58.200 -0.266 0.000 1.070 260 S CB 0.205 63.456 63.200 0.085 0.000 0.998 260 S HN 0.555 nan 8.310 nan 0.000 0.474 261 F N 6.234 125.871 119.950 -0.522 0.000 2.347 261 F HA 0.569 5.096 4.527 -0.001 0.000 0.366 261 F C 0.647 176.245 175.800 -0.337 0.000 1.107 261 F CA -0.651 57.070 58.000 -0.464 0.000 1.058 261 F CB 0.356 39.311 39.000 -0.076 0.000 1.236 261 F HN 0.862 nan 8.300 nan 0.000 0.456 262 R N 3.170 122.991 120.500 -1.131 0.000 3.332 262 R HA -0.167 4.172 4.340 -0.001 0.000 0.263 262 R C 0.382 176.529 176.300 -0.256 0.000 1.053 262 R CA 0.520 56.165 56.100 -0.758 0.000 0.705 262 R CB -1.960 27.767 30.300 -0.955 0.000 1.166 262 R HN 0.865 nan 8.270 nan 0.000 0.427 263 G N -0.369 108.428 108.800 -0.004 0.000 2.588 263 G HA2 0.689 4.649 3.960 -0.001 0.000 0.281 263 G HA3 0.689 4.649 3.960 -0.001 0.000 0.281 263 G C 0.171 175.167 174.900 0.160 0.000 1.236 263 G CA 0.190 45.389 45.100 0.165 0.000 0.969 263 G HN 0.406 nan 8.290 nan 0.000 0.504 264 G N -2.563 106.263 108.800 0.042 0.000 2.655 264 G HA2 0.404 4.363 3.960 -0.001 0.000 0.296 264 G HA3 0.404 4.363 3.960 -0.001 0.000 0.296 264 G C 0.308 175.164 174.900 -0.073 0.000 1.485 264 G CA -0.402 44.672 45.100 -0.043 0.000 0.869 264 G HN 0.537 nan 8.290 nan 0.000 0.540 265 H N 0.961 120.024 119.070 -0.012 0.000 2.346 265 H HA -0.227 4.328 4.556 -0.001 0.000 0.285 265 H C 2.844 178.140 175.328 -0.053 0.000 1.123 265 H CA 2.264 58.286 56.048 -0.043 0.000 1.182 265 H CB -0.425 29.298 29.762 -0.066 0.000 1.351 265 H HN 0.435 nan 8.280 nan 0.000 0.475 266 S N 0.665 116.395 115.700 0.050 0.000 2.369 266 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 266 S C 2.351 176.954 174.600 0.005 0.000 1.043 266 S CA 1.454 59.650 58.200 -0.008 0.000 1.074 266 S CB -0.588 62.589 63.200 -0.038 0.000 0.962 266 S HN 0.191 nan 8.310 nan 0.000 0.433 267 L N 2.331 123.561 121.223 0.012 0.000 2.056 267 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 267 L C 1.693 178.579 176.870 0.026 0.000 1.078 267 L CA 1.652 56.505 54.840 0.023 0.000 0.749 267 L CB -1.097 40.981 42.059 0.032 0.000 0.901 267 L HN 0.128 nan 8.230 nan 0.000 0.433 268 N N -0.540 118.171 118.700 0.018 0.000 2.021 268 N HA -0.233 4.507 4.740 -0.001 0.000 0.198 268 N C 1.854 177.371 175.510 0.012 0.000 1.041 268 N CA 2.087 55.143 53.050 0.010 0.000 0.862 268 N CB -0.869 37.609 38.487 -0.016 0.000 1.048 268 N HN 0.242 nan 8.380 nan 0.000 0.427 269 V N 0.963 120.887 119.914 0.017 0.000 2.287 269 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 269 V C 2.310 178.399 176.094 -0.009 0.000 1.053 269 V CA 1.760 64.065 62.300 0.007 0.000 1.027 269 V CB -0.575 31.255 31.823 0.012 0.000 0.646 269 V HN 0.388 nan 8.190 nan 0.000 0.447 270 K N -0.234 120.166 120.400 -0.001 0.000 2.034 270 K HA -0.281 4.038 4.320 -0.001 0.000 0.214 270 K C 2.106 178.706 176.600 -0.000 0.000 1.051 270 K CA 2.283 58.568 56.287 -0.003 0.000 0.931 270 K CB -0.396 32.110 32.500 0.010 0.000 0.715 270 K HN 0.345 nan 8.250 nan 0.000 0.446 271 L N 0.826 122.064 121.223 0.025 0.000 1.943 271 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 271 L C 2.055 178.939 176.870 0.025 0.000 1.074 271 L CA 1.735 56.607 54.840 0.053 0.000 0.759 271 L CB -0.948 41.172 42.059 0.100 0.000 0.888 271 L HN 0.096 nan 8.230 nan 0.000 0.433 272 V N 0.204 120.118 119.914 0.000 0.000 2.252 272 V HA -0.445 3.675 4.120 -0.001 0.000 0.255 272 V C 2.732 178.723 176.094 -0.171 0.000 1.071 272 V CA 2.628 64.889 62.300 -0.065 0.000 1.050 272 V CB -0.885 30.894 31.823 -0.073 0.000 0.654 272 V HN 0.534 nan 8.190 nan 0.000 0.448 273 K N -0.471 119.808 120.400 -0.202 0.000 2.026 273 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 273 K C 1.962 178.459 176.600 -0.172 0.000 1.048 273 K CA 1.696 57.791 56.287 -0.319 0.000 0.929 273 K CB -0.231 32.147 32.500 -0.203 0.000 0.713 273 K HN 0.556 nan 8.250 nan 0.000 0.439 274 E N 0.537 120.694 120.200 -0.070 0.000 2.511 274 E HA -0.054 4.296 4.350 -0.001 0.000 0.196 274 E C 1.478 178.090 176.600 0.020 0.000 1.066 274 E CA 0.132 56.522 56.400 -0.017 0.000 0.871 274 E CB 0.190 29.894 29.700 0.007 0.000 0.863 274 E HN 0.233 nan 8.360 nan 0.000 0.520 275 L N -0.812 120.426 121.223 0.026 0.000 2.575 275 L HA 0.204 4.544 4.340 -0.001 0.000 0.228 275 L C 1.866 178.844 176.870 0.180 0.000 1.075 275 L CA 0.254 55.164 54.840 0.118 0.000 0.867 275 L CB 0.297 42.453 42.059 0.161 0.000 1.097 275 L HN 0.076 nan 8.230 nan 0.000 0.485 276 A N -1.001 121.859 122.820 0.065 0.000 2.115 276 A HA -0.035 4.284 4.320 -0.001 0.000 0.211 276 A C 2.006 179.639 177.584 0.082 0.000 1.169 276 A CA 0.200 52.311 52.037 0.123 0.000 0.787 276 A CB -0.039 18.950 19.000 -0.020 0.000 0.858 276 A HN 0.152 nan 8.150 nan 0.000 0.474 277 K N 0.340 120.748 120.400 0.013 0.000 2.519 277 K HA -0.036 4.284 4.320 -0.001 0.000 0.196 277 K C 0.341 176.967 176.600 0.043 0.000 1.041 277 K CA 0.760 57.059 56.287 0.019 0.000 0.954 277 K CB -0.090 32.407 32.500 -0.005 0.000 0.774 277 K HN 0.337 nan 8.250 nan 0.000 0.480 278 K N 1.188 121.627 120.400 0.065 0.000 2.684 278 K HA -0.004 4.315 4.320 -0.001 0.000 0.215 278 K C 0.119 176.758 176.600 0.065 0.000 1.073 278 K CA 0.023 56.345 56.287 0.059 0.000 1.197 278 K CB 0.259 32.795 32.500 0.061 0.000 0.955 278 K HN 0.188 nan 8.250 nan 0.000 0.473 279 Q N -0.463 119.383 119.800 0.077 0.000 2.275 279 Q HA -0.345 3.994 4.340 -0.001 0.000 0.219 279 Q C -0.199 175.850 176.000 0.082 0.000 0.822 279 Q CA 1.457 57.308 55.803 0.080 0.000 1.350 279 Q CB -1.429 27.339 28.738 0.050 0.000 1.868 279 Q HN 0.382 nan 8.270 nan 0.000 0.581 280 K N 0.000 120.450 120.400 0.084 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 280 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 280 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543