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 2pye_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKQEVTQIPA ALSVPEGENL VLNcSFTDSA IYNLQWFRQD PGKGLTSLLL DATA SEQUENCE IQSSQREQTS GRLNASLDKS SGSSTLYIAA SQPGDSATYL cAVRPLLDGT DATA SEQUENCE YIPTFGRGTS LIVHPYIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKCVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.607 32.600 0.011 0.000 1.302 1 K N 0.930 121.338 120.400 0.013 0.000 2.523 1 K HA 0.432 4.756 4.320 0.007 0.000 0.257 1 K C -1.549 175.065 176.600 0.022 0.000 0.932 1 K CA -0.627 55.668 56.287 0.013 0.000 0.812 1 K CB 2.661 35.168 32.500 0.011 0.000 1.326 1 K HN 0.758 nan 8.250 nan 0.000 0.433 2 Q N 2.330 122.144 119.800 0.023 0.000 2.349 2 Q HA -0.027 4.317 4.340 0.007 0.000 0.287 2 Q C -1.261 174.761 176.000 0.038 0.000 1.044 2 Q CA 1.115 56.939 55.803 0.035 0.000 0.918 2 Q CB 0.595 29.342 28.738 0.015 0.000 1.242 2 Q HN 0.538 nan 8.270 nan 0.000 0.405 3 E N 2.519 122.753 120.200 0.058 0.000 2.317 3 E HA 0.383 4.737 4.350 0.007 0.000 0.270 3 E C -1.685 174.961 176.600 0.076 0.000 0.899 3 E CA -0.585 55.847 56.400 0.053 0.000 0.814 3 E CB 1.084 30.810 29.700 0.043 0.000 1.296 3 E HN 0.451 nan 8.360 nan 0.000 0.404 4 V N 3.338 123.289 119.914 0.061 0.000 2.481 4 V HA 0.508 4.632 4.120 0.007 0.000 0.286 4 V C -0.058 176.070 176.094 0.057 0.000 1.042 4 V CA -0.232 62.109 62.300 0.068 0.000 0.928 4 V CB 1.716 33.541 31.823 0.004 0.000 0.986 4 V HN 0.725 nan 8.190 nan 0.000 0.462 5 T N 4.928 119.520 114.554 0.063 0.000 2.881 5 T HA 0.475 4.829 4.350 0.007 0.000 0.290 5 T C -0.817 173.920 174.700 0.062 0.000 1.000 5 T CA -0.601 61.532 62.100 0.055 0.000 0.978 5 T CB 1.472 70.367 68.868 0.044 0.000 0.997 5 T HN 0.696 nan 8.240 nan 0.000 0.443 6 Q N 3.017 122.859 119.800 0.071 0.000 2.327 6 Q HA 0.655 4.999 4.340 0.007 0.000 0.270 6 Q C -0.558 175.495 176.000 0.088 0.000 1.022 6 Q CA -0.707 55.155 55.803 0.097 0.000 0.773 6 Q CB 2.073 30.887 28.738 0.127 0.000 1.251 6 Q HN 0.732 nan 8.270 nan 0.000 0.457 7 I N -0.664 119.953 120.570 0.079 0.000 2.608 7 I HA 0.712 4.886 4.170 0.007 0.000 0.295 7 I C -2.608 173.540 176.117 0.052 0.000 1.049 7 I CA -2.802 58.533 61.300 0.059 0.000 1.063 7 I CB 2.005 40.029 38.000 0.041 0.000 1.248 7 I HN 0.317 nan 8.210 nan 0.000 0.424 8 P HA 0.207 nan 4.420 nan 0.000 0.274 8 P C 0.410 177.747 177.300 0.061 0.000 1.237 8 P CA -0.303 62.824 63.100 0.044 0.000 0.793 8 P CB 1.523 33.243 31.700 0.034 0.000 0.977 9 A N 1.707 124.562 122.820 0.058 0.000 1.898 9 A HA 0.236 4.560 4.320 0.007 0.000 0.216 9 A C 1.221 178.849 177.584 0.073 0.000 1.181 9 A CA 1.694 53.771 52.037 0.067 0.000 0.620 9 A CB -0.895 18.138 19.000 0.055 0.000 0.819 9 A HN 0.758 nan 8.150 nan 0.000 0.442 10 A N -1.697 121.161 122.820 0.063 0.000 2.423 10 A HA 0.734 5.058 4.320 0.007 0.000 0.304 10 A C -1.265 176.353 177.584 0.057 0.000 1.104 10 A CA -0.479 51.597 52.037 0.065 0.000 0.757 10 A CB 1.445 20.482 19.000 0.061 0.000 1.313 10 A HN 1.024 nan 8.150 nan 0.000 0.423 11 L N 0.698 121.956 121.223 0.058 0.000 2.639 11 L HA 0.614 4.958 4.340 0.007 0.000 0.264 11 L C -0.735 176.168 176.870 0.054 0.000 0.948 11 L CA 0.196 55.063 54.840 0.045 0.000 0.912 11 L CB 1.811 43.883 42.059 0.022 0.000 1.294 11 L HN 0.707 nan 8.230 nan 0.000 0.412 12 S N 4.576 120.320 115.700 0.075 0.000 2.478 12 S HA 0.958 5.432 4.470 0.007 0.000 0.312 12 S C -0.880 173.795 174.600 0.125 0.000 1.094 12 S CA 0.028 58.303 58.200 0.125 0.000 1.081 12 S CB 0.933 64.247 63.200 0.190 0.000 1.007 12 S HN 1.155 nan 8.310 nan 0.000 0.475 13 V N 2.224 122.222 119.914 0.140 0.000 3.188 13 V HA 0.826 4.950 4.120 0.007 0.000 0.305 13 V C -2.979 173.205 176.094 0.150 0.000 1.232 13 V CA -2.432 59.936 62.300 0.114 0.000 1.043 13 V CB 1.721 33.574 31.823 0.049 0.000 1.068 13 V HN 0.679 nan 8.190 nan 0.000 0.439 14 P HA 0.328 nan 4.420 nan 0.000 0.281 14 P C -0.457 176.890 177.300 0.078 0.000 1.249 14 P CA -0.150 63.025 63.100 0.124 0.000 0.810 14 P CB 0.829 32.595 31.700 0.110 0.000 1.008 15 E N 0.530 120.777 120.200 0.079 0.000 2.418 15 E HA 0.262 4.616 4.350 0.007 0.000 0.261 15 E C 0.806 177.413 176.600 0.013 0.000 1.070 15 E CA -0.124 56.298 56.400 0.038 0.000 0.931 15 E CB -0.520 29.202 29.700 0.037 0.000 0.954 15 E HN 0.755 nan 8.360 nan 0.000 0.439 16 G N 1.422 110.219 108.800 -0.005 0.000 2.234 16 G HA2 -0.288 3.676 3.960 0.007 0.000 0.235 16 G HA3 -0.288 3.676 3.960 0.007 0.000 0.235 16 G C -0.048 174.840 174.900 -0.019 0.000 0.997 16 G CA 0.222 45.309 45.100 -0.021 0.000 0.623 16 G HN 0.609 nan 8.290 nan 0.000 0.514 17 E N 0.708 120.902 120.200 -0.010 0.000 2.343 17 E HA 0.323 4.677 4.350 0.007 0.000 0.269 17 E C -0.057 176.534 176.600 -0.015 0.000 1.047 17 E CA -0.448 55.947 56.400 -0.010 0.000 0.874 17 E CB 0.491 30.191 29.700 -0.001 0.000 1.033 17 E HN 0.483 nan 8.360 nan 0.000 0.409 18 N N 2.499 121.193 118.700 -0.011 0.000 2.408 18 N HA 0.167 4.911 4.740 0.007 0.000 0.257 18 N C -0.697 174.805 175.510 -0.014 0.000 1.064 18 N CA -0.245 52.801 53.050 -0.007 0.000 0.952 18 N CB 0.711 39.203 38.487 0.009 0.000 1.093 18 N HN 0.127 nan 8.380 nan 0.000 0.490 19 L N 2.094 123.292 121.223 -0.043 0.000 2.360 19 L HA 0.624 4.968 4.340 0.007 0.000 0.271 19 L C 0.023 176.817 176.870 -0.126 0.000 1.057 19 L CA -1.165 53.623 54.840 -0.086 0.000 0.803 19 L CB 1.382 43.360 42.059 -0.135 0.000 1.207 19 L HN 0.263 nan 8.230 nan 0.000 0.445 20 V N 0.998 120.808 119.914 -0.174 0.000 2.524 20 V HA 0.557 4.681 4.120 0.007 0.000 0.297 20 V C -0.761 175.174 176.094 -0.265 0.000 1.035 20 V CA -0.595 61.522 62.300 -0.306 0.000 0.867 20 V CB 1.595 33.254 31.823 -0.273 0.000 1.004 20 V HN 0.560 nan 8.190 nan 0.000 0.426 21 L N 4.373 125.395 121.223 -0.334 0.000 2.334 21 L HA 0.632 4.976 4.340 0.007 0.000 0.276 21 L C -0.096 176.737 176.870 -0.063 0.000 1.014 21 L CA -0.492 54.237 54.840 -0.185 0.000 0.815 21 L CB 2.061 43.983 42.059 -0.229 0.000 1.268 21 L HN 0.759 nan 8.230 nan 0.000 0.428 22 N N 1.180 119.934 118.700 0.091 0.000 2.417 22 N HA 0.605 5.349 4.740 0.007 0.000 0.300 22 N C -1.272 174.413 175.510 0.292 0.000 1.102 22 N CA -0.544 52.604 53.050 0.164 0.000 0.886 22 N CB 2.337 40.867 38.487 0.070 0.000 1.203 22 N HN 0.439 nan 8.380 nan 0.000 0.496 23 c N 1.937 120.699 118.600 0.270 0.000 2.599 23 c HA 0.648 5.223 4.570 0.007 0.000 0.354 23 c C -0.853 173.332 174.090 0.159 0.000 1.092 23 c CA -0.402 56.019 56.329 0.155 0.000 1.280 23 c CB -0.587 41.880 42.510 -0.071 0.000 1.829 23 c HN 0.827 nan 8.230 nan 0.000 0.454 24 S N 4.248 120.021 115.700 0.122 0.000 2.568 24 S HA 0.954 5.428 4.470 0.007 0.000 0.293 24 S C -0.915 173.779 174.600 0.156 0.000 1.089 24 S CA -0.597 57.635 58.200 0.054 0.000 0.945 24 S CB 1.579 64.754 63.200 -0.043 0.000 1.077 24 S HN 1.290 nan 8.310 nan 0.000 0.485 25 F N -1.371 118.565 119.950 -0.024 0.000 2.591 25 F HA 0.660 5.191 4.527 0.007 0.000 0.309 25 F C 0.952 176.742 175.800 -0.017 0.000 1.098 25 F CA -0.693 57.290 58.000 -0.029 0.000 0.937 25 F CB 1.263 40.235 39.000 -0.047 0.000 1.250 25 F HN 0.635 nan 8.300 nan 0.000 0.447 26 T N -3.268 111.345 114.554 0.097 0.000 3.067 26 T HA 0.052 4.406 4.350 0.007 0.000 0.261 26 T C -0.094 174.643 174.700 0.062 0.000 1.110 26 T CA 0.761 62.878 62.100 0.029 0.000 1.113 26 T CB -0.247 68.639 68.868 0.031 0.000 0.917 26 T HN 0.592 nan 8.240 nan 0.000 0.499 27 D N 1.530 122.028 120.400 0.163 0.000 2.462 27 D HA 0.326 4.970 4.640 0.007 0.000 0.245 27 D C 1.141 177.598 176.300 0.262 0.000 1.122 27 D CA -0.349 53.738 54.000 0.146 0.000 0.864 27 D CB 1.740 42.597 40.800 0.094 0.000 1.098 27 D HN 0.189 nan 8.370 nan 0.000 0.541 28 S N 2.092 117.907 115.700 0.193 0.000 2.507 28 S HA -0.031 4.443 4.470 0.007 0.000 0.235 28 S C 1.266 175.972 174.600 0.176 0.000 0.988 28 S CA 0.212 58.560 58.200 0.248 0.000 0.944 28 S CB -0.076 63.192 63.200 0.114 0.000 0.762 28 S HN 0.457 nan 8.310 nan 0.000 0.526 29 A N 2.514 125.398 122.820 0.106 0.000 3.026 29 A HA 0.553 4.877 4.320 0.007 0.000 0.272 29 A C 0.408 178.017 177.584 0.041 0.000 1.782 29 A CA -0.738 51.336 52.037 0.062 0.000 1.451 29 A CB -1.208 17.814 19.000 0.036 0.000 1.081 29 A HN 0.767 nan 8.150 nan 0.000 0.611 30 I N -3.465 117.125 120.570 0.035 0.000 2.693 30 I HA 0.512 4.686 4.170 0.007 0.000 0.303 30 I C 0.515 176.655 176.117 0.037 0.000 1.025 30 I CA -0.995 60.295 61.300 -0.016 0.000 1.086 30 I CB 1.562 39.458 38.000 -0.174 0.000 1.268 30 I HN 0.360 nan 8.210 nan 0.000 0.440 31 Y N 4.578 124.832 120.300 -0.076 0.000 2.347 31 Y HA 0.171 4.725 4.550 0.007 0.000 0.294 31 Y C 0.684 176.551 175.900 -0.056 0.000 1.117 31 Y CA 0.993 59.065 58.100 -0.046 0.000 1.184 31 Y CB 0.480 38.926 38.460 -0.023 0.000 1.047 31 Y HN 0.870 nan 8.280 nan 0.000 0.546 32 N N -1.308 117.348 118.700 -0.074 0.000 3.277 32 N HA 0.326 5.070 4.740 0.007 0.000 0.278 32 N C -2.215 173.182 175.510 -0.189 0.000 1.544 32 N CA -0.914 52.042 53.050 -0.157 0.000 0.869 32 N CB 1.807 40.225 38.487 -0.115 0.000 1.584 32 N HN 0.122 nan 8.380 nan 0.000 0.564 33 L N 0.101 121.208 121.223 -0.192 0.000 2.482 33 L HA 0.456 4.801 4.340 0.007 0.000 0.263 33 L C -1.841 174.900 176.870 -0.215 0.000 0.957 33 L CA -0.272 54.407 54.840 -0.267 0.000 0.836 33 L CB 2.305 44.181 42.059 -0.305 0.000 1.324 33 L HN 0.817 nan 8.230 nan 0.000 0.406 34 Q N 3.365 122.990 119.800 -0.291 0.000 2.331 34 Q HA 0.394 4.739 4.340 0.007 0.000 0.272 34 Q C -2.196 173.569 176.000 -0.392 0.000 1.062 34 Q CA -0.627 54.998 55.803 -0.298 0.000 0.806 34 Q CB 1.899 30.445 28.738 -0.320 0.000 1.312 34 Q HN 0.677 nan 8.270 nan 0.000 0.431 35 W N 3.504 124.632 121.300 -0.286 0.000 2.433 35 W HA 0.558 5.222 4.660 0.007 0.000 0.315 35 W C -0.817 175.523 176.519 -0.299 0.000 1.087 35 W CA -0.226 57.038 57.345 -0.135 0.000 1.205 35 W CB 0.897 30.357 29.460 -0.002 0.000 1.288 35 W HN 0.490 nan 8.180 nan 0.000 0.504 36 F N 1.385 121.531 119.950 0.327 0.000 2.631 36 F HA 0.635 5.165 4.527 0.005 0.000 0.328 36 F C 0.086 175.947 175.800 0.101 0.000 1.067 36 F CA -1.553 56.563 58.000 0.193 0.000 0.969 36 F CB 1.808 40.908 39.000 0.167 0.000 1.332 36 F HN 0.110 nan 8.300 nan 0.000 0.490 37 R N 1.373 121.985 120.500 0.187 0.000 2.686 37 R HA 0.577 4.921 4.340 0.007 0.000 0.286 37 R C -1.736 174.532 176.300 -0.053 0.000 0.969 37 R CA -0.585 55.429 56.100 -0.143 0.000 0.898 37 R CB 2.070 32.234 30.300 -0.227 0.000 1.183 37 R HN 0.837 nan 8.270 nan 0.000 0.456 38 Q N 2.925 122.654 119.800 -0.118 0.000 2.281 38 Q HA 0.265 4.609 4.340 0.007 0.000 0.263 38 Q C -1.793 174.168 176.000 -0.065 0.000 0.989 38 Q CA -0.764 55.002 55.803 -0.062 0.000 0.852 38 Q CB 1.960 30.670 28.738 -0.046 0.000 1.337 38 Q HN 0.636 nan 8.270 nan 0.000 0.418 39 D N 4.210 124.584 120.400 -0.044 0.000 2.268 39 D HA 0.423 5.067 4.640 0.007 0.000 0.249 39 D C -2.500 173.791 176.300 -0.015 0.000 1.008 39 D CA -1.503 52.481 54.000 -0.026 0.000 0.939 39 D CB 1.097 41.886 40.800 -0.018 0.000 1.170 39 D HN 0.297 nan 8.370 nan 0.000 0.468 40 P HA 0.159 nan 4.420 nan 0.000 0.261 40 P C 0.731 178.031 177.300 -0.001 0.000 1.183 40 P CA 0.454 63.554 63.100 0.001 0.000 0.761 40 P CB 0.355 32.063 31.700 0.013 0.000 0.785 41 G N 1.823 110.619 108.800 -0.007 0.000 2.179 41 G HA2 -0.270 3.694 3.960 0.007 0.000 0.257 41 G HA3 -0.270 3.694 3.960 0.007 0.000 0.257 41 G C 0.017 174.910 174.900 -0.011 0.000 1.010 41 G CA 0.185 45.280 45.100 -0.008 0.000 0.736 41 G HN 0.564 nan 8.290 nan 0.000 0.513 42 K N -1.032 119.358 120.400 -0.016 0.000 2.409 42 K HA 0.680 5.004 4.320 0.007 0.000 0.252 42 K C 0.935 177.519 176.600 -0.026 0.000 1.036 42 K CA -0.582 55.696 56.287 -0.016 0.000 0.871 42 K CB 1.381 33.874 32.500 -0.011 0.000 1.374 42 K HN 0.254 nan 8.250 nan 0.000 0.459 43 G N 0.246 109.034 108.800 -0.020 0.000 2.508 43 G HA2 0.433 4.397 3.960 0.007 0.000 0.278 43 G HA3 0.433 4.397 3.960 0.007 0.000 0.278 43 G C -0.979 173.908 174.900 -0.021 0.000 1.389 43 G CA -0.500 44.584 45.100 -0.027 0.000 1.050 43 G HN 0.181 nan 8.290 nan 0.000 0.522 44 L N -0.106 121.106 121.223 -0.017 0.000 2.296 44 L HA 0.429 4.774 4.340 0.007 0.000 0.286 44 L C 0.383 177.334 176.870 0.135 0.000 1.023 44 L CA -0.176 54.680 54.840 0.026 0.000 0.812 44 L CB 1.843 43.851 42.059 -0.086 0.000 1.223 44 L HN 0.302 nan 8.230 nan 0.000 0.421 45 T N 1.145 115.799 114.554 0.167 0.000 2.771 45 T HA 0.327 4.681 4.350 0.007 0.000 0.281 45 T C 0.118 174.967 174.700 0.249 0.000 0.982 45 T CA -0.454 61.746 62.100 0.167 0.000 0.978 45 T CB 1.402 70.318 68.868 0.081 0.000 0.930 45 T HN 0.529 nan 8.240 nan 0.000 0.447 46 S N 2.600 118.420 115.700 0.200 0.000 2.548 46 S HA 0.383 4.858 4.470 0.007 0.000 0.277 46 S C 0.947 175.539 174.600 -0.013 0.000 1.315 46 S CA -0.667 57.526 58.200 -0.011 0.000 1.050 46 S CB 0.102 63.258 63.200 -0.073 0.000 0.918 46 S HN 0.617 nan 8.310 nan 0.000 0.497 47 L N 3.699 124.899 121.223 -0.038 0.000 2.453 47 L HA 0.478 4.822 4.340 0.007 0.000 0.190 47 L C -0.252 176.626 176.870 0.014 0.000 1.093 47 L CA 0.222 55.082 54.840 0.033 0.000 0.834 47 L CB -0.059 42.067 42.059 0.111 0.000 1.090 47 L HN 0.457 nan 8.230 nan 0.000 0.489 48 L N 0.466 121.705 121.223 0.027 0.000 2.424 48 L HA 0.488 4.832 4.340 0.007 0.000 0.258 48 L C -1.455 175.425 176.870 0.017 0.000 0.995 48 L CA -0.500 54.363 54.840 0.038 0.000 0.821 48 L CB 3.180 45.285 42.059 0.077 0.000 1.383 48 L HN -0.092 nan 8.230 nan 0.000 0.410 49 L N 4.660 125.882 121.223 -0.003 0.000 2.376 49 L HA 0.626 4.971 4.340 0.007 0.000 0.275 49 L C -1.015 175.849 176.870 -0.011 0.000 0.987 49 L CA -0.359 54.462 54.840 -0.033 0.000 0.828 49 L CB 1.765 43.793 42.059 -0.052 0.000 1.249 49 L HN 0.572 nan 8.230 nan 0.000 0.409 50 I N 2.173 122.734 120.570 -0.014 0.000 2.410 50 I HA 0.467 4.642 4.170 0.007 0.000 0.286 50 I C -0.357 175.718 176.117 -0.070 0.000 1.009 50 I CA -0.711 60.581 61.300 -0.014 0.000 1.111 50 I CB 1.875 39.903 38.000 0.046 0.000 1.262 50 I HN 0.585 nan 8.210 nan 0.000 0.443 51 Q N 3.095 122.836 119.800 -0.098 0.000 2.312 51 Q HA 0.215 4.559 4.340 0.007 0.000 0.236 51 Q C 1.312 177.228 176.000 -0.141 0.000 0.965 51 Q CA -0.134 55.560 55.803 -0.181 0.000 0.894 51 Q CB 1.566 30.173 28.738 -0.219 0.000 1.225 51 Q HN 0.896 nan 8.270 nan 0.000 0.478 52 S N -0.286 115.303 115.700 -0.184 0.000 2.440 52 S HA -0.214 4.260 4.470 0.007 0.000 0.238 52 S C 1.819 176.383 174.600 -0.059 0.000 1.010 52 S CA 1.488 59.630 58.200 -0.098 0.000 0.972 52 S CB -0.340 62.805 63.200 -0.092 0.000 0.774 52 S HN 0.681 nan 8.310 nan 0.000 0.501 53 S N 2.312 117.964 115.700 -0.080 0.000 2.336 53 S HA -0.079 4.396 4.470 0.007 0.000 0.216 53 S C 1.147 175.731 174.600 -0.027 0.000 1.032 53 S CA 0.088 58.261 58.200 -0.045 0.000 0.973 53 S CB -0.970 62.200 63.200 -0.050 0.000 0.888 53 S HN 0.845 nan 8.310 nan 0.000 0.455 54 Q N 0.694 120.473 119.800 -0.034 0.000 2.368 54 Q HA 0.403 4.747 4.340 0.007 0.000 0.237 54 Q C -0.014 175.986 176.000 0.001 0.000 0.987 54 Q CA -0.636 55.157 55.803 -0.016 0.000 0.896 54 Q CB 0.556 29.282 28.738 -0.019 0.000 1.241 54 Q HN 0.339 nan 8.270 nan 0.000 0.485 55 R N 0.138 120.646 120.500 0.014 0.000 2.565 55 R HA 0.153 4.497 4.340 0.007 0.000 0.347 55 R C -0.770 175.558 176.300 0.046 0.000 1.010 55 R CA 0.098 56.219 56.100 0.035 0.000 1.126 55 R CB 0.673 30.993 30.300 0.033 0.000 1.331 55 R HN 0.877 nan 8.270 nan 0.000 0.552 56 E N 0.111 120.331 120.200 0.034 0.000 2.431 56 E HA 0.175 4.529 4.350 0.007 0.000 0.287 56 E C -1.701 174.913 176.600 0.023 0.000 1.032 56 E CA -0.920 55.502 56.400 0.038 0.000 0.839 56 E CB 1.400 31.112 29.700 0.019 0.000 1.218 56 E HN -0.063 nan 8.360 nan 0.000 0.424 57 Q N 1.263 121.080 119.800 0.029 0.000 2.421 57 Q HA 0.584 4.928 4.340 0.007 0.000 0.280 57 Q C -1.567 174.437 176.000 0.006 0.000 1.085 57 Q CA -0.527 55.285 55.803 0.016 0.000 0.807 57 Q CB 2.797 31.549 28.738 0.023 0.000 1.405 57 Q HN 0.663 nan 8.270 nan 0.000 0.419 58 T N 1.356 115.908 114.554 -0.004 0.000 2.900 58 T HA 0.566 4.920 4.350 0.007 0.000 0.295 58 T C -1.318 173.377 174.700 -0.009 0.000 1.044 58 T CA -0.678 61.414 62.100 -0.012 0.000 0.995 58 T CB 1.636 70.491 68.868 -0.022 0.000 1.072 58 T HN 0.388 nan 8.240 nan 0.000 0.473 59 S N 1.574 117.268 115.700 -0.010 0.000 2.397 59 S HA 0.553 5.028 4.470 0.007 0.000 0.190 59 S C 0.548 175.146 174.600 -0.005 0.000 1.100 59 S CA 0.471 58.668 58.200 -0.004 0.000 1.150 59 S CB -0.537 62.664 63.200 0.002 0.000 1.302 59 S HN 1.511 nan 8.310 nan 0.000 0.417 60 G N 4.779 113.574 108.800 -0.007 0.000 2.536 60 G HA2 -0.301 3.663 3.960 0.007 0.000 0.280 60 G HA3 -0.301 3.663 3.960 0.007 0.000 0.280 60 G C 0.472 175.364 174.900 -0.013 0.000 1.152 60 G CA 0.313 45.408 45.100 -0.007 0.000 0.970 60 G HN 0.708 nan 8.290 nan 0.000 0.549 61 R N 0.075 120.568 120.500 -0.011 0.000 2.323 61 R HA 0.255 4.599 4.340 0.007 0.000 0.198 61 R C 0.776 177.063 176.300 -0.022 0.000 0.988 61 R CA 0.256 56.346 56.100 -0.017 0.000 1.041 61 R CB -0.233 30.060 30.300 -0.013 0.000 0.926 61 R HN 0.372 nan 8.270 nan 0.000 0.476 62 L N 1.478 122.688 121.223 -0.022 0.000 2.322 62 L HA 0.329 4.673 4.340 0.007 0.000 0.279 62 L C -0.488 176.362 176.870 -0.034 0.000 1.036 62 L CA -0.793 54.024 54.840 -0.037 0.000 0.807 62 L CB 1.610 43.649 42.059 -0.033 0.000 1.226 62 L HN 0.232 nan 8.230 nan 0.000 0.433 63 N N 1.475 120.155 118.700 -0.032 0.000 2.452 63 N HA 0.713 5.457 4.740 0.007 0.000 0.277 63 N C -1.463 174.071 175.510 0.040 0.000 1.078 63 N CA -0.876 52.168 53.050 -0.009 0.000 0.947 63 N CB 1.954 40.422 38.487 -0.032 0.000 1.655 63 N HN 0.609 nan 8.380 nan 0.000 0.490 64 A N 1.114 123.952 122.820 0.030 0.000 2.350 64 A HA 0.894 5.218 4.320 0.007 0.000 0.318 64 A C -0.586 177.090 177.584 0.153 0.000 1.132 64 A CA -0.633 51.448 52.037 0.074 0.000 0.811 64 A CB 1.424 20.454 19.000 0.050 0.000 1.313 64 A HN 0.974 nan 8.150 nan 0.000 0.454 65 S N 0.216 116.045 115.700 0.215 0.000 2.575 65 S HA 0.597 5.072 4.470 0.007 0.000 0.278 65 S C -1.244 173.476 174.600 0.199 0.000 1.139 65 S CA -0.540 57.770 58.200 0.183 0.000 0.954 65 S CB 1.180 64.496 63.200 0.194 0.000 1.054 65 S HN 1.246 nan 8.310 nan 0.000 0.483 66 L N 2.440 123.757 121.223 0.156 0.000 2.272 66 L HA 0.673 5.017 4.340 0.007 0.000 0.289 66 L C -0.728 176.225 176.870 0.138 0.000 1.032 66 L CA 0.051 54.992 54.840 0.167 0.000 0.810 66 L CB 1.272 43.406 42.059 0.125 0.000 1.205 66 L HN 0.897 nan 8.230 nan 0.000 0.422 67 D N 3.857 124.349 120.400 0.153 0.000 2.683 67 D HA 0.108 4.752 4.640 0.007 0.000 0.309 67 D C 1.089 177.451 176.300 0.104 0.000 1.238 67 D CA -0.101 53.956 54.000 0.095 0.000 0.936 67 D CB 0.457 41.290 40.800 0.056 0.000 1.001 67 D HN 0.659 nan 8.370 nan 0.000 0.505 68 K N 0.241 120.742 120.400 0.169 0.000 2.052 68 K HA -0.267 4.057 4.320 0.007 0.000 0.215 68 K C 1.691 178.359 176.600 0.114 0.000 1.053 68 K CA 2.193 58.624 56.287 0.239 0.000 0.934 68 K CB -0.010 32.585 32.500 0.160 0.000 0.717 68 K HN 0.301 nan 8.250 nan 0.000 0.450 69 S N -0.284 115.448 115.700 0.054 0.000 2.387 69 S HA -0.125 4.349 4.470 0.007 0.000 0.230 69 S C 1.871 176.448 174.600 -0.038 0.000 1.035 69 S CA 1.811 60.019 58.200 0.014 0.000 1.014 69 S CB -0.238 62.969 63.200 0.012 0.000 0.836 69 S HN 0.309 nan 8.310 nan 0.000 0.466 70 S N 0.446 116.104 115.700 -0.071 0.000 2.548 70 S HA 0.465 4.939 4.470 0.007 0.000 0.215 70 S C 1.190 175.621 174.600 -0.281 0.000 0.976 70 S CA 0.251 58.376 58.200 -0.125 0.000 0.908 70 S CB 0.053 63.203 63.200 -0.084 0.000 0.781 70 S HN 1.149 nan 8.310 nan 0.000 0.519 71 G N 2.499 111.012 108.800 -0.478 0.000 2.272 71 G HA2 -0.213 3.751 3.960 0.007 0.000 0.280 71 G HA3 -0.213 3.751 3.960 0.007 0.000 0.280 71 G C -0.047 174.050 174.900 -1.338 0.000 1.067 71 G CA 0.323 44.642 45.100 -1.302 0.000 0.902 71 G HN 0.956 nan 8.290 nan 0.000 0.500 72 S N -2.103 113.193 115.700 -0.674 0.000 2.537 72 S HA 0.818 5.293 4.470 0.007 0.000 0.271 72 S C -0.767 173.921 174.600 0.147 0.000 1.148 72 S CA 0.142 58.240 58.200 -0.170 0.000 0.868 72 S CB 2.204 65.335 63.200 -0.115 0.000 1.115 72 S HN 1.607 nan 8.310 nan 0.000 0.461 73 S N 0.738 116.596 115.700 0.263 0.000 2.536 73 S HA 0.813 5.287 4.470 0.007 0.000 0.287 73 S C -1.162 173.639 174.600 0.335 0.000 1.101 73 S CA -0.379 58.017 58.200 0.326 0.000 0.950 73 S CB 1.712 65.153 63.200 0.402 0.000 1.056 73 S HN 0.849 nan 8.310 nan 0.000 0.481 74 T N 4.278 118.973 114.554 0.235 0.000 2.812 74 T HA 0.478 4.832 4.350 0.007 0.000 0.282 74 T C -1.047 173.529 174.700 -0.206 0.000 0.990 74 T CA -0.403 61.690 62.100 -0.011 0.000 0.960 74 T CB 1.107 69.858 68.868 -0.194 0.000 0.948 74 T HN 0.521 nan 8.240 nan 0.000 0.438 75 L N 4.476 125.392 121.223 -0.512 0.000 2.275 75 L HA 0.573 4.917 4.340 0.007 0.000 0.288 75 L C -1.584 174.905 176.870 -0.635 0.000 1.046 75 L CA -0.552 53.816 54.840 -0.786 0.000 0.805 75 L CB 0.154 41.250 42.059 -1.605 0.000 1.193 75 L HN 0.571 nan 8.230 nan 0.000 0.426 76 Y N 5.591 125.708 120.300 -0.306 0.000 2.341 76 Y HA 0.600 5.153 4.550 0.005 0.000 0.337 76 Y C -0.110 175.663 175.900 -0.213 0.000 1.014 76 Y CA -0.562 57.412 58.100 -0.211 0.000 1.111 76 Y CB 1.474 39.852 38.460 -0.136 0.000 1.194 76 Y HN 0.390 nan 8.280 nan 0.000 0.462 77 I N 3.402 123.936 120.570 -0.061 0.000 2.411 77 I HA 0.516 4.690 4.170 0.007 0.000 0.284 77 I C -0.275 175.820 176.117 -0.037 0.000 1.012 77 I CA -0.922 60.326 61.300 -0.087 0.000 1.119 77 I CB 1.312 39.207 38.000 -0.175 0.000 1.261 77 I HN 0.681 nan 8.210 nan 0.000 0.448 78 A N 4.963 127.770 122.820 -0.023 0.000 2.354 78 A HA 0.659 4.983 4.320 0.007 0.000 0.269 78 A C 1.064 178.635 177.584 -0.021 0.000 1.109 78 A CA 0.196 52.223 52.037 -0.018 0.000 0.800 78 A CB 0.433 19.420 19.000 -0.021 0.000 1.045 78 A HN 1.371 nan 8.150 nan 0.000 0.489 79 A N 2.358 125.166 122.820 -0.020 0.000 2.261 79 A HA 0.034 4.358 4.320 0.007 0.000 0.282 79 A C 0.886 178.460 177.584 -0.017 0.000 1.403 79 A CA 0.719 52.745 52.037 -0.019 0.000 0.753 79 A CB -2.444 16.545 19.000 -0.019 0.000 1.125 79 A HN 2.439 nan 8.150 nan 0.000 0.358 80 S N 0.070 115.758 115.700 -0.020 0.000 2.553 80 S HA 0.299 4.773 4.470 0.007 0.000 0.293 80 S C 0.049 174.645 174.600 -0.006 0.000 1.296 80 S CA 0.816 59.005 58.200 -0.018 0.000 1.046 80 S CB 0.539 63.724 63.200 -0.026 0.000 0.810 80 S HN 0.831 nan 8.310 nan 0.000 0.505 81 Q N 1.627 121.427 119.800 -0.000 0.000 2.484 81 Q HA 0.377 4.721 4.340 0.007 0.000 0.285 81 Q C -2.179 173.822 176.000 0.003 0.000 1.097 81 Q CA -2.473 53.332 55.803 0.004 0.000 0.802 81 Q CB 1.795 30.537 28.738 0.007 0.000 1.444 81 Q HN 0.339 nan 8.270 nan 0.000 0.429 82 P HA -0.126 nan 4.420 nan 0.000 0.220 82 P C 0.991 178.290 177.300 -0.001 0.000 1.148 82 P CA 1.254 64.345 63.100 -0.016 0.000 0.803 82 P CB 0.077 31.764 31.700 -0.022 0.000 0.782 83 G N -0.428 108.378 108.800 0.010 0.000 2.625 83 G HA2 -0.171 3.793 3.960 0.007 0.000 0.214 83 G HA3 -0.171 3.793 3.960 0.007 0.000 0.214 83 G C 0.815 175.742 174.900 0.046 0.000 1.132 83 G CA 0.433 45.546 45.100 0.021 0.000 0.782 83 G HN 0.199 nan 8.290 nan 0.000 0.538 84 D N 0.257 120.694 120.400 0.062 0.000 2.339 84 D HA 0.089 4.733 4.640 0.007 0.000 0.217 84 D C 0.846 177.256 176.300 0.182 0.000 1.050 84 D CA 0.104 54.184 54.000 0.134 0.000 0.856 84 D CB 0.344 41.202 40.800 0.097 0.000 0.922 84 D HN 0.051 nan 8.370 nan 0.000 0.518 85 S N 0.793 116.546 115.700 0.090 0.000 2.498 85 S HA 0.510 4.984 4.470 0.007 0.000 0.281 85 S C 0.342 174.995 174.600 0.088 0.000 1.265 85 S CA -0.230 58.016 58.200 0.076 0.000 1.071 85 S CB 0.906 64.105 63.200 -0.002 0.000 0.894 85 S HN 0.369 nan 8.310 nan 0.000 0.491 86 A N 3.268 126.170 122.820 0.136 0.000 2.415 86 A HA 0.608 4.932 4.320 0.007 0.000 0.294 86 A C -0.717 176.911 177.584 0.075 0.000 1.019 86 A CA -0.966 51.087 52.037 0.026 0.000 0.603 86 A CB 0.362 19.273 19.000 -0.148 0.000 1.382 86 A HN 0.483 nan 8.150 nan 0.000 0.483 87 T N 1.299 115.842 114.554 -0.018 0.000 2.767 87 T HA 0.574 4.928 4.350 0.007 0.000 0.288 87 T C -1.325 173.369 174.700 -0.010 0.000 0.963 87 T CA 0.547 62.688 62.100 0.068 0.000 1.019 87 T CB -0.066 68.832 68.868 0.050 0.000 0.923 87 T HN 0.332 nan 8.240 nan 0.000 0.468 88 Y N 3.112 123.514 120.300 0.169 0.000 2.331 88 Y HA 0.512 5.065 4.550 0.005 0.000 0.338 88 Y C 0.157 176.258 175.900 0.334 0.000 0.976 88 Y CA -0.931 57.331 58.100 0.270 0.000 1.137 88 Y CB 0.745 39.359 38.460 0.257 0.000 1.172 88 Y HN 0.396 nan 8.280 nan 0.000 0.478 89 L N 4.379 125.873 121.223 0.451 0.000 2.334 89 L HA 0.688 5.032 4.340 0.007 0.000 0.276 89 L C -0.495 176.537 176.870 0.271 0.000 1.014 89 L CA -0.960 54.097 54.840 0.361 0.000 0.815 89 L CB 1.477 43.750 42.059 0.356 0.000 1.268 89 L HN 0.736 nan 8.230 nan 0.000 0.428 90 c N 1.223 119.773 118.600 -0.082 0.000 2.563 90 c HA 1.006 5.580 4.570 0.007 0.000 0.314 90 c C -0.127 173.744 174.090 -0.365 0.000 1.199 90 c CA -0.517 55.481 56.329 -0.551 0.000 1.564 90 c CB 0.823 42.571 42.510 -1.270 0.000 2.173 90 c HN 0.968 nan 8.230 nan 0.000 0.485 91 A N 2.382 124.935 122.820 -0.446 0.000 2.556 91 A HA 0.969 5.293 4.320 0.007 0.000 0.294 91 A C -0.539 176.772 177.584 -0.455 0.000 1.091 91 A CA -0.036 51.655 52.037 -0.577 0.000 0.704 91 A CB 1.454 19.800 19.000 -1.090 0.000 1.300 91 A HN 2.474 nan 8.150 nan 0.000 0.406 92 V N -1.361 118.306 119.914 -0.411 0.000 3.040 92 V HA 0.898 5.022 4.120 0.007 0.000 0.312 92 V C -0.990 174.972 176.094 -0.219 0.000 1.115 92 V CA -1.164 60.926 62.300 -0.350 0.000 0.998 92 V CB 1.996 33.528 31.823 -0.485 0.000 1.042 92 V HN 0.886 nan 8.190 nan 0.000 0.433 93 R N 2.307 122.730 120.500 -0.129 0.000 2.637 93 R HA 0.668 5.012 4.340 0.007 0.000 0.291 93 R C -2.933 173.354 176.300 -0.021 0.000 0.963 93 R CA -2.310 53.771 56.100 -0.031 0.000 0.901 93 R CB 2.047 32.390 30.300 0.072 0.000 1.160 93 R HN 0.624 nan 8.270 nan 0.000 0.457 94 P HA 0.120 nan 4.420 nan 0.000 0.277 94 P C 0.217 177.489 177.300 -0.047 0.000 1.240 94 P CA -0.501 62.567 63.100 -0.053 0.000 0.798 94 P CB 1.003 32.649 31.700 -0.090 0.000 0.979 95 L N 2.280 123.493 121.223 -0.017 0.000 2.408 95 L HA 0.187 4.531 4.340 0.007 0.000 0.215 95 L C 1.560 178.395 176.870 -0.059 0.000 1.081 95 L CA 1.453 56.300 54.840 0.011 0.000 0.840 95 L CB -0.436 41.663 42.059 0.067 0.000 1.002 95 L HN 0.313 nan 8.230 nan 0.000 0.468 96 L N -1.303 119.874 121.223 -0.077 0.000 2.730 96 L HA 0.163 4.507 4.340 0.007 0.000 0.236 96 L C 1.616 178.413 176.870 -0.122 0.000 1.061 96 L CA 0.508 55.296 54.840 -0.086 0.000 0.898 96 L CB -0.351 41.683 42.059 -0.041 0.000 1.270 96 L HN 0.135 nan 8.230 nan 0.000 0.500 97 D N 1.298 121.622 120.400 -0.127 0.000 2.311 97 D HA -0.145 4.499 4.640 0.007 0.000 0.212 97 D C 1.564 177.761 176.300 -0.172 0.000 0.972 97 D CA 1.182 55.109 54.000 -0.122 0.000 0.887 97 D CB -0.316 40.428 40.800 -0.094 0.000 0.915 97 D HN 0.321 nan 8.370 nan 0.000 0.497 98 G N -0.409 108.208 108.800 -0.305 0.000 2.155 98 G HA2 -0.352 3.612 3.960 0.007 0.000 0.257 98 G HA3 -0.352 3.612 3.960 0.007 0.000 0.257 98 G C 1.026 175.729 174.900 -0.330 0.000 0.983 98 G CA 1.443 46.318 45.100 -0.375 0.000 0.676 98 G HN 0.714 nan 8.290 nan 0.000 0.528 99 T N -4.513 109.868 114.554 -0.288 0.000 3.023 99 T HA 0.245 4.599 4.350 0.007 0.000 0.249 99 T C 1.501 176.250 174.700 0.082 0.000 1.050 99 T CA 1.251 63.315 62.100 -0.059 0.000 1.088 99 T CB 0.007 68.857 68.868 -0.030 0.000 0.946 99 T HN 1.272 nan 8.240 nan 0.000 0.480 100 Y N 0.303 120.582 120.300 -0.034 0.000 4.881 100 Y HA -0.187 4.367 4.550 0.007 0.000 0.241 100 Y C 0.400 176.287 175.900 -0.020 0.000 0.985 100 Y CA -0.088 57.987 58.100 -0.041 0.000 1.976 100 Y CB -2.483 35.947 38.460 -0.049 0.000 1.528 100 Y HN 0.371 nan 8.280 nan 0.000 0.581 101 I N 3.726 124.352 120.570 0.094 0.000 2.533 101 I HA 0.098 4.272 4.170 0.007 0.000 0.284 101 I C -1.726 174.417 176.117 0.044 0.000 1.109 101 I CA -1.561 59.783 61.300 0.073 0.000 1.412 101 I CB 0.524 38.555 38.000 0.052 0.000 1.396 101 I HN -0.197 nan 8.210 nan 0.000 0.543 102 P HA 0.224 nan 4.420 nan 0.000 0.276 102 P C -0.844 176.447 177.300 -0.014 0.000 1.252 102 P CA -0.385 62.703 63.100 -0.018 0.000 0.802 102 P CB 0.681 32.367 31.700 -0.023 0.000 1.035 103 T N 1.465 115.941 114.554 -0.129 0.000 2.864 103 T HA 0.473 4.827 4.350 0.007 0.000 0.299 103 T C -0.514 174.086 174.700 -0.166 0.000 1.011 103 T CA -0.112 61.953 62.100 -0.059 0.000 0.975 103 T CB -0.177 68.664 68.868 -0.045 0.000 0.962 103 T HN 0.072 nan 8.240 nan 0.000 0.448 104 F N 1.461 121.390 119.950 -0.036 0.000 2.377 104 F HA 0.634 5.165 4.527 0.005 0.000 0.328 104 F C 1.341 177.123 175.800 -0.030 0.000 1.094 104 F CA -0.265 57.710 58.000 -0.041 0.000 1.093 104 F CB 1.005 39.972 39.000 -0.055 0.000 1.214 104 F HN 0.624 nan 8.300 nan 0.000 0.518 105 G N 1.083 109.968 108.800 0.142 0.000 2.522 105 G HA2 0.329 4.293 3.960 0.007 0.000 0.304 105 G HA3 0.329 4.293 3.960 0.007 0.000 0.304 105 G C 0.471 175.442 174.900 0.118 0.000 1.210 105 G CA -0.729 44.425 45.100 0.091 0.000 0.960 105 G HN 0.700 nan 8.290 nan 0.000 0.497 106 R N -0.249 120.303 120.500 0.087 0.000 2.189 106 R HA 0.199 4.543 4.340 0.007 0.000 0.223 106 R C 1.325 177.679 176.300 0.090 0.000 1.092 106 R CA 0.840 56.986 56.100 0.076 0.000 0.989 106 R CB -0.275 30.061 30.300 0.061 0.000 0.876 106 R HN 0.986 nan 8.270 nan 0.000 0.457 107 G N -0.041 108.830 108.800 0.118 0.000 2.690 107 G HA2 -0.193 3.771 3.960 0.007 0.000 0.686 107 G HA3 -0.193 3.771 3.960 0.007 0.000 0.686 107 G C -0.705 174.291 174.900 0.161 0.000 1.277 107 G CA -0.816 44.377 45.100 0.156 0.000 0.799 107 G HN 0.068 nan 8.290 nan 0.000 0.613 108 T N 0.953 115.639 114.554 0.219 0.000 2.786 108 T HA 0.590 4.944 4.350 0.007 0.000 0.283 108 T C 0.433 175.256 174.700 0.206 0.000 0.992 108 T CA 0.349 62.566 62.100 0.195 0.000 0.954 108 T CB 1.505 70.494 68.868 0.201 0.000 0.934 108 T HN 1.139 nan 8.240 nan 0.000 0.440 109 S N 3.563 119.349 115.700 0.144 0.000 2.448 109 S HA 0.481 4.955 4.470 0.007 0.000 0.279 109 S C -0.400 174.275 174.600 0.126 0.000 1.195 109 S CA -0.742 57.537 58.200 0.131 0.000 1.051 109 S CB -0.235 63.020 63.200 0.091 0.000 0.948 109 S HN 0.518 nan 8.310 nan 0.000 0.493 110 L N 6.747 128.066 121.223 0.160 0.000 2.329 110 L HA 0.725 5.069 4.340 0.007 0.000 0.279 110 L C -1.151 175.758 176.870 0.064 0.000 1.014 110 L CA -0.347 54.562 54.840 0.115 0.000 0.814 110 L CB 1.441 43.589 42.059 0.149 0.000 1.257 110 L HN 0.690 nan 8.230 nan 0.000 0.424 111 I N 5.767 126.334 120.570 -0.005 0.000 2.497 111 I HA 0.305 4.480 4.170 0.007 0.000 0.284 111 I C -1.073 174.922 176.117 -0.203 0.000 1.060 111 I CA -0.695 60.531 61.300 -0.123 0.000 1.071 111 I CB 1.980 39.875 38.000 -0.174 0.000 1.216 111 I HN 0.210 nan 8.210 nan 0.000 0.442 112 V N 5.652 125.461 119.914 -0.175 0.000 2.364 112 V HA 0.270 4.394 4.120 0.007 0.000 0.272 112 V C -0.181 175.803 176.094 -0.183 0.000 1.036 112 V CA -0.500 61.730 62.300 -0.117 0.000 0.880 112 V CB 0.735 32.535 31.823 -0.038 0.000 0.991 112 V HN 0.567 nan 8.190 nan 0.000 0.460 113 H N 6.262 125.347 119.070 0.025 0.000 2.548 113 H HA 0.382 4.943 4.556 0.008 0.000 0.331 113 H C -2.237 173.099 175.328 0.014 0.000 1.093 113 H CA -1.473 54.585 56.048 0.017 0.000 1.367 113 H CB 1.144 30.920 29.762 0.023 0.000 1.455 113 H HN 0.458 nan 8.280 nan 0.000 0.519 114 P HA -0.020 nan 4.420 nan 0.000 0.277 114 P C -1.056 176.283 177.300 0.066 0.000 1.240 114 P CA -0.370 62.759 63.100 0.049 0.000 0.798 114 P CB 0.796 32.473 31.700 -0.038 0.000 0.979 115 Y N 3.306 123.580 120.300 -0.043 0.000 2.504 115 Y HA 0.246 4.799 4.550 0.006 0.000 0.351 115 Y C 0.013 175.865 175.900 -0.081 0.000 0.988 115 Y CA -0.570 57.504 58.100 -0.044 0.000 1.239 115 Y CB 0.000 38.443 38.460 -0.028 0.000 1.128 115 Y HN 0.121 nan 8.280 nan 0.000 0.525 116 I N 7.547 127.817 120.570 -0.499 0.000 2.269 116 I HA 0.044 4.218 4.170 0.007 0.000 0.293 116 I C 1.197 176.963 176.117 -0.584 0.000 1.106 116 I CA 0.222 61.264 61.300 -0.431 0.000 1.248 116 I CB 0.651 38.458 38.000 -0.322 0.000 1.444 116 I HN 0.834 nan 8.210 nan 0.000 0.497 117 Q N 4.955 124.514 119.800 -0.402 0.000 2.084 117 Q HA -0.083 4.261 4.340 0.007 0.000 0.202 117 Q C 0.107 176.055 176.000 -0.087 0.000 0.978 117 Q CA 1.381 57.072 55.803 -0.188 0.000 0.844 117 Q CB 0.401 29.234 28.738 0.158 0.000 0.898 117 Q HN 0.550 nan 8.270 nan 0.000 0.426 118 N N 1.563 120.239 118.700 -0.040 0.000 2.918 118 N HA 0.296 5.040 4.740 0.007 0.000 0.270 118 N C -2.666 172.842 175.510 -0.002 0.000 1.536 118 N CA -1.027 52.026 53.050 0.006 0.000 0.877 118 N CB 1.501 40.026 38.487 0.065 0.000 1.190 118 N HN 0.167 nan 8.380 nan 0.000 0.492 119 P HA 0.128 nan 4.420 nan 0.000 0.268 119 P C -0.176 177.129 177.300 0.009 0.000 1.205 119 P CA 0.196 63.274 63.100 -0.037 0.000 0.771 119 P CB 0.835 32.508 31.700 -0.046 0.000 0.858 120 D N 1.953 122.366 120.400 0.022 0.000 3.060 120 D HA 0.170 4.815 4.640 0.007 0.000 0.326 120 D C -2.498 173.834 176.300 0.054 0.000 1.253 120 D CA -1.909 52.121 54.000 0.049 0.000 0.737 120 D CB 0.046 40.889 40.800 0.072 0.000 1.260 120 D HN 0.119 nan 8.370 nan 0.000 0.542 121 P HA 0.357 nan 4.420 nan 0.000 0.262 121 P C -0.673 176.681 177.300 0.091 0.000 1.182 121 P CA 0.061 63.216 63.100 0.091 0.000 0.761 121 P CB 1.194 33.002 31.700 0.180 0.000 0.795 122 A N 2.649 125.510 122.820 0.068 0.000 2.597 122 A HA 0.549 4.874 4.320 0.007 0.000 0.292 122 A C -1.541 175.963 177.584 -0.132 0.000 1.057 122 A CA -0.557 51.416 52.037 -0.106 0.000 0.674 122 A CB 1.220 20.010 19.000 -0.349 0.000 1.278 122 A HN 0.239 nan 8.150 nan 0.000 0.416 123 V N 1.645 121.412 119.914 -0.245 0.000 2.444 123 V HA 0.576 4.700 4.120 0.007 0.000 0.294 123 V C -1.199 174.749 176.094 -0.242 0.000 1.022 123 V CA -0.328 61.919 62.300 -0.088 0.000 0.850 123 V CB 0.826 32.694 31.823 0.075 0.000 0.992 123 V HN 0.757 nan 8.190 nan 0.000 0.426 124 Y N 2.029 122.439 120.300 0.182 0.000 2.602 124 Y HA 0.635 5.190 4.550 0.007 0.000 0.330 124 Y C 0.265 176.255 175.900 0.150 0.000 1.114 124 Y CA -0.943 57.239 58.100 0.136 0.000 1.182 124 Y CB 1.457 39.984 38.460 0.112 0.000 1.305 124 Y HN 0.527 nan 8.280 nan 0.000 0.502 125 Q N 1.590 121.565 119.800 0.291 0.000 2.333 125 Q HA 0.563 4.907 4.340 0.007 0.000 0.268 125 Q C -2.140 173.964 176.000 0.173 0.000 1.007 125 Q CA -0.811 55.117 55.803 0.208 0.000 0.810 125 Q CB 0.958 29.785 28.738 0.148 0.000 1.264 125 Q HN 0.597 nan 8.270 nan 0.000 0.452 126 L N 3.565 124.888 121.223 0.167 0.000 2.317 126 L HA 0.546 4.891 4.340 0.007 0.000 0.281 126 L C -0.170 176.760 176.870 0.100 0.000 1.024 126 L CA -0.506 54.405 54.840 0.119 0.000 0.810 126 L CB 1.315 43.442 42.059 0.115 0.000 1.240 126 L HN 0.508 nan 8.230 nan 0.000 0.427 127 R N 0.865 121.408 120.500 0.072 0.000 2.486 127 R HA 0.274 4.618 4.340 0.007 0.000 0.286 127 R C -0.703 175.621 176.300 0.040 0.000 0.999 127 R CA -0.975 55.160 56.100 0.059 0.000 0.993 127 R CB 1.126 31.455 30.300 0.048 0.000 1.084 127 R HN 0.535 nan 8.270 nan 0.000 0.487 128 D N 0.871 121.291 120.400 0.033 0.000 2.458 128 D HA -0.058 4.587 4.640 0.007 0.000 0.243 128 D C 0.960 177.267 176.300 0.011 0.000 1.146 128 D CA 0.336 54.344 54.000 0.014 0.000 0.877 128 D CB 0.955 41.760 40.800 0.008 0.000 1.176 128 D HN 0.505 nan 8.370 nan 0.000 0.461 129 S N 3.421 119.124 115.700 0.004 0.000 2.423 129 S HA -0.200 4.274 4.470 0.007 0.000 0.231 129 S C 1.653 176.253 174.600 0.001 0.000 1.014 129 S CA 0.886 59.088 58.200 0.003 0.000 0.965 129 S CB 0.032 63.231 63.200 -0.001 0.000 0.785 129 S HN 0.434 nan 8.310 nan 0.000 0.495 130 K N 1.890 122.288 120.400 -0.002 0.000 2.021 130 K HA 0.188 4.513 4.320 0.007 0.000 0.205 130 K C 0.440 177.040 176.600 0.001 0.000 1.047 130 K CA 1.163 57.449 56.287 -0.003 0.000 0.943 130 K CB -0.159 32.336 32.500 -0.008 0.000 0.725 130 K HN 0.315 nan 8.250 nan 0.000 0.439 131 S N 0.376 116.078 115.700 0.004 0.000 2.461 131 S HA 0.273 4.747 4.470 0.007 0.000 0.245 131 S C -1.114 173.495 174.600 0.015 0.000 1.039 131 S CA -0.565 57.641 58.200 0.009 0.000 1.077 131 S CB -0.005 63.199 63.200 0.007 0.000 1.171 131 S HN 0.400 nan 8.310 nan 0.000 0.433 132 S N 3.509 119.221 115.700 0.020 0.000 2.572 132 S HA 0.435 4.909 4.470 0.007 0.000 0.267 132 S C 0.647 175.266 174.600 0.033 0.000 1.361 132 S CA 0.988 59.205 58.200 0.029 0.000 1.009 132 S CB 0.541 63.759 63.200 0.031 0.000 0.888 132 S HN 1.301 nan 8.310 nan 0.000 0.553 133 D N -1.808 118.619 120.400 0.044 0.000 2.932 133 D HA -0.170 4.474 4.640 0.007 0.000 0.167 133 D C -0.696 175.643 176.300 0.064 0.000 0.726 133 D CA 0.455 54.486 54.000 0.051 0.000 0.857 133 D CB -1.761 39.064 40.800 0.040 0.000 1.392 133 D HN 0.669 nan 8.370 nan 0.000 0.526 134 K N 0.704 121.138 120.400 0.056 0.000 2.183 134 K HA 0.750 5.074 4.320 0.007 0.000 0.274 134 K C -0.667 175.980 176.600 0.079 0.000 1.009 134 K CA -0.288 56.036 56.287 0.062 0.000 0.888 134 K CB 1.875 34.394 32.500 0.031 0.000 1.078 134 K HN 0.145 nan 8.250 nan 0.000 0.459 135 S N 0.779 116.551 115.700 0.120 0.000 2.651 135 S HA 0.576 5.050 4.470 0.007 0.000 0.279 135 S C -1.198 173.524 174.600 0.203 0.000 1.148 135 S CA -0.809 57.481 58.200 0.149 0.000 0.837 135 S CB 2.062 65.364 63.200 0.170 0.000 1.138 135 S HN 0.244 nan 8.310 nan 0.000 0.478 136 V N 0.573 120.619 119.914 0.220 0.000 3.007 136 V HA 0.545 4.669 4.120 0.007 0.000 0.311 136 V C -1.040 175.245 176.094 0.318 0.000 1.120 136 V CA -0.578 61.895 62.300 0.287 0.000 0.980 136 V CB 1.950 33.900 31.823 0.212 0.000 1.033 136 V HN 1.087 nan 8.190 nan 0.000 0.429 137 c N 4.096 122.932 118.600 0.393 0.000 2.379 137 c HA 0.704 5.278 4.570 0.007 0.000 0.323 137 c C -0.337 174.061 174.090 0.513 0.000 1.262 137 c CA -0.668 55.906 56.329 0.408 0.000 1.581 137 c CB 0.774 43.514 42.510 0.382 0.000 2.221 137 c HN 0.665 nan 8.230 nan 0.000 0.497 138 L N 4.329 125.830 121.223 0.463 0.000 2.318 138 L HA 0.557 4.901 4.340 0.007 0.000 0.277 138 L C -0.846 176.245 176.870 0.369 0.000 1.008 138 L CA -0.216 54.880 54.840 0.428 0.000 0.846 138 L CB 0.261 42.531 42.059 0.351 0.000 1.220 138 L HN 0.630 nan 8.230 nan 0.000 0.423 139 F N 4.810 124.764 119.950 0.007 0.000 2.421 139 F HA 0.653 5.185 4.527 0.008 0.000 0.358 139 F C 0.083 175.931 175.800 0.080 0.000 1.115 139 F CA 0.088 57.929 58.000 -0.265 0.000 1.160 139 F CB 0.749 39.017 39.000 -1.220 0.000 1.123 139 F HN 0.578 nan 8.300 nan 0.000 0.508 140 T N 3.605 118.089 114.554 -0.116 0.000 2.841 140 T HA 0.362 4.717 4.350 0.007 0.000 0.296 140 T C -0.827 173.741 174.700 -0.221 0.000 1.166 140 T CA -0.348 61.650 62.100 -0.171 0.000 1.007 140 T CB 1.046 69.937 68.868 0.038 0.000 1.253 140 T HN 0.555 nan 8.240 nan 0.000 0.511 141 D N 0.137 120.345 120.400 -0.320 0.000 3.041 141 D HA -0.134 4.510 4.640 0.007 0.000 0.220 141 D C -0.146 176.009 176.300 -0.242 0.000 1.157 141 D CA 1.307 55.172 54.000 -0.224 0.000 0.876 141 D CB -2.078 38.718 40.800 -0.006 0.000 1.107 141 D HN 0.490 nan 8.370 nan 0.000 0.422 142 F N 0.397 120.151 119.950 -0.327 0.000 2.380 142 F HA 0.528 5.061 4.527 0.009 0.000 0.321 142 F C 0.942 176.623 175.800 -0.198 0.000 1.103 142 F CA -1.371 56.464 58.000 -0.275 0.000 1.067 142 F CB 0.597 39.352 39.000 -0.408 0.000 1.265 142 F HN -0.233 nan 8.300 nan 0.000 0.517 143 D N -0.288 120.147 120.400 0.058 0.000 2.377 143 D HA 0.110 4.754 4.640 0.007 0.000 0.245 143 D C 0.476 176.795 176.300 0.032 0.000 1.196 143 D CA -0.740 53.232 54.000 -0.048 0.000 0.962 143 D CB 0.992 41.747 40.800 -0.076 0.000 1.127 143 D HN 0.547 nan 8.370 nan 0.000 0.471 144 S N -0.665 115.002 115.700 -0.055 0.000 2.603 144 S HA -0.092 4.382 4.470 0.007 0.000 0.229 144 S C 1.205 175.733 174.600 -0.121 0.000 0.972 144 S CA 0.375 58.538 58.200 -0.061 0.000 0.935 144 S CB -0.271 62.891 63.200 -0.064 0.000 0.769 144 S HN 0.473 nan 8.310 nan 0.000 0.536 145 Q N 0.703 120.470 119.800 -0.054 0.000 2.280 145 Q HA 0.140 4.485 4.340 0.007 0.000 0.201 145 Q C -0.290 175.703 176.000 -0.011 0.000 0.890 145 Q CA 0.230 56.000 55.803 -0.054 0.000 0.947 145 Q CB 0.448 29.165 28.738 -0.036 0.000 1.081 145 Q HN 0.233 nan 8.270 nan 0.000 0.502 146 T N 1.157 115.738 114.554 0.044 0.000 2.829 146 T HA 0.300 4.654 4.350 0.007 0.000 0.282 146 T C -0.370 174.339 174.700 0.014 0.000 0.990 146 T CA -0.506 61.615 62.100 0.034 0.000 1.028 146 T CB 0.824 69.727 68.868 0.058 0.000 0.951 146 T HN 0.131 nan 8.240 nan 0.000 0.460 147 N N 1.474 120.161 118.700 -0.022 0.000 2.444 147 N HA 0.397 5.141 4.740 0.007 0.000 0.262 147 N C -0.863 174.630 175.510 -0.029 0.000 0.974 147 N CA -0.621 52.427 53.050 -0.004 0.000 0.933 147 N CB 1.578 40.069 38.487 0.006 0.000 1.137 147 N HN 0.268 nan 8.380 nan 0.000 0.498 148 V N 2.754 122.668 119.914 -0.001 0.000 2.415 148 V HA 0.026 4.151 4.120 0.007 0.000 0.267 148 V C 0.653 176.785 176.094 0.063 0.000 1.042 148 V CA -0.415 61.903 62.300 0.029 0.000 1.000 148 V CB 0.138 32.033 31.823 0.119 0.000 1.015 148 V HN 0.736 nan 8.190 nan 0.000 0.478 149 S N 4.414 120.137 115.700 0.038 0.000 2.562 149 S HA 0.333 4.807 4.470 0.007 0.000 0.281 149 S C -0.265 174.359 174.600 0.039 0.000 1.333 149 S CA -0.529 57.687 58.200 0.026 0.000 1.052 149 S CB 1.225 64.423 63.200 -0.004 0.000 0.884 149 S HN 0.688 nan 8.310 nan 0.000 0.506 150 Q N 1.547 121.359 119.800 0.020 0.000 2.382 150 Q HA 0.393 4.737 4.340 0.007 0.000 0.229 150 Q C 0.315 176.288 176.000 -0.044 0.000 1.006 150 Q CA 0.029 55.834 55.803 0.005 0.000 0.916 150 Q CB 1.042 29.784 28.738 0.007 0.000 1.235 150 Q HN 0.903 nan 8.270 nan 0.000 0.512 151 S N 0.475 116.123 115.700 -0.088 0.000 2.558 151 S HA 0.007 4.481 4.470 0.007 0.000 0.287 151 S C -0.145 174.380 174.600 -0.126 0.000 1.321 151 S CA 0.294 58.404 58.200 -0.149 0.000 1.048 151 S CB 0.131 63.190 63.200 -0.234 0.000 0.844 151 S HN 0.580 nan 8.310 nan 0.000 0.512 152 K N 1.576 121.896 120.400 -0.134 0.000 2.536 152 K HA 0.489 4.813 4.320 0.007 0.000 0.203 152 K C -0.787 175.741 176.600 -0.119 0.000 1.063 152 K CA -0.407 55.816 56.287 -0.106 0.000 1.063 152 K CB 0.331 32.783 32.500 -0.079 0.000 0.843 152 K HN 0.373 nan 8.250 nan 0.000 0.521 153 D N -0.177 120.121 120.400 -0.169 0.000 2.859 153 D HA 0.124 4.768 4.640 0.007 0.000 0.223 153 D C 0.532 176.677 176.300 -0.259 0.000 1.218 153 D CA -0.301 53.592 54.000 -0.179 0.000 0.850 153 D CB 2.120 42.821 40.800 -0.166 0.000 1.656 153 D HN -0.013 nan 8.370 nan 0.000 0.484 154 S N 1.975 117.546 115.700 -0.216 0.000 2.419 154 S HA -0.142 4.332 4.470 0.007 0.000 0.233 154 S C 0.729 175.102 174.600 -0.378 0.000 1.016 154 S CA 0.989 59.043 58.200 -0.243 0.000 0.974 154 S CB 0.007 63.126 63.200 -0.136 0.000 0.786 154 S HN 0.436 nan 8.310 nan 0.000 0.492 155 D N 0.636 120.819 120.400 -0.361 0.000 2.349 155 D HA 0.292 4.936 4.640 0.007 0.000 0.214 155 D C -0.311 175.615 176.300 -0.623 0.000 1.063 155 D CA 0.060 53.823 54.000 -0.395 0.000 0.847 155 D CB 0.596 41.282 40.800 -0.189 0.000 0.933 155 D HN 0.272 nan 8.370 nan 0.000 0.513 156 V N 1.150 120.636 119.914 -0.713 0.000 2.435 156 V HA 0.314 4.438 4.120 0.007 0.000 0.290 156 V C -0.915 174.616 176.094 -0.939 0.000 1.030 156 V CA -0.776 61.097 62.300 -0.711 0.000 0.881 156 V CB 1.155 32.733 31.823 -0.408 0.000 0.983 156 V HN -0.017 nan 8.190 nan 0.000 0.445 157 Y N 4.691 124.546 120.300 -0.741 0.000 2.338 157 Y HA 0.630 5.184 4.550 0.007 0.000 0.328 157 Y C 0.018 175.433 175.900 -0.808 0.000 0.965 157 Y CA -0.611 56.960 58.100 -0.881 0.000 1.208 157 Y CB 1.434 38.991 38.460 -1.506 0.000 1.132 157 Y HN 0.427 nan 8.280 nan 0.000 0.469 158 I N 3.932 124.310 120.570 -0.319 0.000 2.362 158 I HA 0.312 4.487 4.170 0.007 0.000 0.289 158 I C 0.365 176.491 176.117 0.015 0.000 0.994 158 I CA -0.761 60.452 61.300 -0.147 0.000 1.158 158 I CB 1.779 39.713 38.000 -0.109 0.000 1.315 158 I HN 0.621 nan 8.210 nan 0.000 0.451 159 T N 0.774 115.421 114.554 0.154 0.000 2.788 159 T HA 0.228 4.582 4.350 0.007 0.000 0.280 159 T C -0.149 174.683 174.700 0.220 0.000 0.984 159 T CA -0.640 61.587 62.100 0.211 0.000 0.972 159 T CB 1.745 70.793 68.868 0.300 0.000 1.039 159 T HN 0.457 nan 8.240 nan 0.000 0.530 160 D N -0.241 120.273 120.400 0.191 0.000 2.387 160 D HA 0.236 4.881 4.640 0.007 0.000 0.251 160 D C 0.091 176.518 176.300 0.211 0.000 1.141 160 D CA -0.706 53.402 54.000 0.180 0.000 0.987 160 D CB 0.898 41.782 40.800 0.139 0.000 1.116 160 D HN 0.750 nan 8.370 nan 0.000 0.491 161 K N -0.132 120.399 120.400 0.219 0.000 2.258 161 K HA 0.412 4.736 4.320 0.007 0.000 0.264 161 K C -0.826 175.866 176.600 0.154 0.000 1.007 161 K CA -0.715 55.715 56.287 0.239 0.000 0.941 161 K CB 0.945 33.639 32.500 0.324 0.000 0.966 161 K HN 0.252 nan 8.250 nan 0.000 0.480 162 C N 2.357 121.722 119.300 0.108 0.000 2.686 162 C HA 0.415 4.880 4.460 0.007 0.000 0.318 162 C C -0.991 174.001 174.990 0.003 0.000 1.160 162 C CA -0.583 58.472 59.018 0.061 0.000 1.396 162 C CB 1.462 29.247 27.740 0.076 0.000 1.924 162 C HN 0.678 nan 8.230 nan 0.000 0.471 163 V N 6.784 126.691 119.914 -0.012 0.000 2.370 163 V HA 0.459 4.583 4.120 0.007 0.000 0.279 163 V C -0.022 176.048 176.094 -0.040 0.000 1.029 163 V CA -0.334 61.934 62.300 -0.053 0.000 0.870 163 V CB 1.000 32.792 31.823 -0.051 0.000 0.984 163 V HN 0.732 nan 8.190 nan 0.000 0.451 164 L N 2.334 123.525 121.223 -0.054 0.000 2.334 164 L HA 0.925 5.269 4.340 0.007 0.000 0.272 164 L C -0.559 176.289 176.870 -0.036 0.000 1.020 164 L CA -0.382 54.444 54.840 -0.023 0.000 0.812 164 L CB 1.340 43.400 42.059 0.002 0.000 1.264 164 L HN 0.483 nan 8.230 nan 0.000 0.439 165 D N 2.507 122.903 120.400 -0.006 0.000 2.473 165 D HA 0.400 5.044 4.640 0.007 0.000 0.253 165 D C -1.022 175.304 176.300 0.044 0.000 1.233 165 D CA -0.242 53.759 54.000 0.001 0.000 0.908 165 D CB 1.066 41.861 40.800 -0.009 0.000 1.170 165 D HN 0.684 nan 8.370 nan 0.000 0.558 166 M N 4.257 123.916 119.600 0.098 0.000 2.775 166 M HA 0.251 4.735 4.480 0.007 0.000 0.313 166 M C 1.479 177.836 176.300 0.094 0.000 1.429 166 M CA -0.223 55.144 55.300 0.113 0.000 1.494 166 M CB 0.667 33.376 32.600 0.183 0.000 1.274 166 M HN 0.228 nan 8.290 nan 0.000 0.491 167 R N 0.526 121.060 120.500 0.056 0.000 2.083 167 R HA -0.146 4.198 4.340 0.007 0.000 0.237 167 R C 2.341 178.666 176.300 0.042 0.000 1.137 167 R CA 2.023 58.149 56.100 0.043 0.000 0.951 167 R CB -0.533 29.783 30.300 0.028 0.000 0.851 167 R HN 0.728 nan 8.270 nan 0.000 0.434 168 S N 1.274 116.996 115.700 0.035 0.000 2.440 168 S HA -0.175 4.299 4.470 0.007 0.000 0.240 168 S C 1.695 176.312 174.600 0.029 0.000 1.014 168 S CA 1.599 59.814 58.200 0.026 0.000 0.980 168 S CB -0.295 62.914 63.200 0.016 0.000 0.775 168 S HN 0.497 nan 8.310 nan 0.000 0.499 169 M N -0.415 119.213 119.600 0.047 0.000 2.809 169 M HA 0.453 4.937 4.480 0.007 0.000 0.388 169 M C -0.319 176.044 176.300 0.104 0.000 1.248 169 M CA -0.292 55.038 55.300 0.049 0.000 0.885 169 M CB -0.048 32.558 32.600 0.009 0.000 1.386 169 M HN -0.059 nan 8.290 nan 0.000 0.509 170 D N 2.731 123.189 120.400 0.096 0.000 2.859 170 D HA -0.253 4.391 4.640 0.007 0.000 0.215 170 D C -1.563 174.845 176.300 0.180 0.000 1.253 170 D CA 1.232 55.294 54.000 0.103 0.000 0.673 170 D CB -0.733 40.111 40.800 0.072 0.000 0.941 170 D HN 0.635 nan 8.370 nan 0.000 0.394 171 F N 0.675 120.626 119.950 0.001 0.000 2.574 171 F HA 0.475 5.005 4.527 0.004 0.000 0.313 171 F C -1.117 174.675 175.800 -0.013 0.000 1.130 171 F CA -0.845 57.152 58.000 -0.004 0.000 0.936 171 F CB 1.247 40.240 39.000 -0.010 0.000 1.219 171 F HN 0.010 nan 8.300 nan 0.000 0.445 172 K N 3.271 123.277 120.400 -0.657 0.000 2.468 172 K HA 0.826 5.150 4.320 0.007 0.000 0.252 172 K C -1.653 174.516 176.600 -0.719 0.000 0.932 172 K CA -0.756 55.244 56.287 -0.479 0.000 0.794 172 K CB 2.139 34.502 32.500 -0.227 0.000 1.241 172 K HN 0.615 nan 8.250 nan 0.000 0.428 173 S N 1.485 116.916 115.700 -0.447 0.000 2.595 173 S HA 0.491 4.965 4.470 0.007 0.000 0.281 173 S C -0.868 173.543 174.600 -0.315 0.000 1.117 173 S CA -1.098 56.863 58.200 -0.398 0.000 0.873 173 S CB 1.194 64.246 63.200 -0.247 0.000 1.108 173 S HN 0.623 nan 8.310 nan 0.000 0.477 174 N N 1.194 119.610 118.700 -0.474 0.000 2.495 174 N HA 0.744 5.488 4.740 0.007 0.000 0.280 174 N C -0.525 174.608 175.510 -0.629 0.000 1.168 174 N CA -0.269 52.431 53.050 -0.584 0.000 0.978 174 N CB 1.657 39.547 38.487 -0.995 0.000 1.191 174 N HN 0.967 nan 8.380 nan 0.000 0.497 175 S N -1.462 114.047 115.700 -0.319 0.000 2.578 175 S HA 0.794 5.269 4.470 0.007 0.000 0.272 175 S C -1.652 173.072 174.600 0.207 0.000 1.145 175 S CA -1.017 57.156 58.200 -0.045 0.000 0.835 175 S CB 1.321 64.523 63.200 0.002 0.000 1.104 175 S HN 0.747 nan 8.310 nan 0.000 0.458 176 A N 0.833 123.828 122.820 0.292 0.000 2.539 176 A HA 0.880 5.204 4.320 0.007 0.000 0.296 176 A C -1.214 176.668 177.584 0.497 0.000 1.073 176 A CA -0.822 51.445 52.037 0.383 0.000 0.700 176 A CB 1.710 20.968 19.000 0.429 0.000 1.296 176 A HN 1.365 nan 8.150 nan 0.000 0.405 177 V N 0.183 120.428 119.914 0.553 0.000 2.715 177 V HA 0.876 5.000 4.120 0.007 0.000 0.310 177 V C 0.204 176.632 176.094 0.556 0.000 1.054 177 V CA -0.055 62.603 62.300 0.597 0.000 0.928 177 V CB 1.768 33.888 31.823 0.495 0.000 1.007 177 V HN 1.625 nan 8.190 nan 0.000 0.437 178 A N 3.499 126.605 122.820 0.476 0.000 2.455 178 A HA 0.934 5.259 4.320 0.007 0.000 0.300 178 A C -1.470 176.333 177.584 0.365 0.000 1.040 178 A CA -0.577 51.544 52.037 0.141 0.000 0.697 178 A CB 1.358 20.148 19.000 -0.349 0.000 1.265 178 A HN 1.275 nan 8.150 nan 0.000 0.407 179 W N 0.928 122.238 121.300 0.016 0.000 3.062 179 W HA 0.862 5.526 4.660 0.007 0.000 0.336 179 W C -0.532 175.772 176.519 -0.358 0.000 1.224 179 W CA -0.525 56.772 57.345 -0.080 0.000 1.159 179 W CB 1.131 30.593 29.460 0.003 0.000 1.454 179 W HN 1.211 nan 8.180 nan 0.000 0.569 180 S N 0.082 115.585 115.700 -0.329 0.000 2.611 180 S HA 0.303 4.777 4.470 0.007 0.000 0.270 180 S C -1.129 173.361 174.600 -0.183 0.000 1.131 180 S CA -0.653 57.250 58.200 -0.494 0.000 0.826 180 S CB 0.927 63.319 63.200 -1.346 0.000 1.095 180 S HN 0.569 nan 8.310 nan 0.000 0.461 181 N N 1.048 119.699 118.700 -0.082 0.000 2.177 181 N HA 0.266 5.010 4.740 0.007 0.000 0.218 181 N C -0.720 174.795 175.510 0.008 0.000 1.182 181 N CA -0.091 52.966 53.050 0.011 0.000 0.882 181 N CB 0.458 38.978 38.487 0.055 0.000 1.052 181 N HN 0.454 nan 8.380 nan 0.000 0.519 182 K N 0.237 120.621 120.400 -0.026 0.000 2.355 182 K HA 0.198 4.522 4.320 0.007 0.000 0.270 182 K C 0.834 177.488 176.600 0.090 0.000 1.003 182 K CA -0.009 56.295 56.287 0.028 0.000 0.957 182 K CB 0.880 33.395 32.500 0.027 0.000 0.939 182 K HN -0.070 nan 8.250 nan 0.000 0.482 183 S N 1.891 117.632 115.700 0.068 0.000 2.382 183 S HA -0.136 4.338 4.470 0.007 0.000 0.228 183 S C 0.994 175.644 174.600 0.083 0.000 1.027 183 S CA 1.418 59.660 58.200 0.069 0.000 0.991 183 S CB -0.106 63.120 63.200 0.043 0.000 0.823 183 S HN 0.567 nan 8.310 nan 0.000 0.469 184 D N 0.573 121.022 120.400 0.083 0.000 2.137 184 D HA 0.080 4.724 4.640 0.007 0.000 0.202 184 D C 0.548 176.902 176.300 0.091 0.000 0.970 184 D CA 0.022 54.062 54.000 0.067 0.000 0.837 184 D CB -0.514 40.312 40.800 0.044 0.000 0.981 184 D HN 0.352 nan 8.370 nan 0.000 0.475 185 F N 1.259 121.199 119.950 -0.016 0.000 2.452 185 F HA 0.011 4.541 4.527 0.007 0.000 0.403 185 F C 0.058 175.855 175.800 -0.005 0.000 0.972 185 F CA 0.027 58.015 58.000 -0.021 0.000 1.194 185 F CB 0.335 39.324 39.000 -0.018 0.000 0.908 185 F HN -0.040 nan 8.300 nan 0.000 0.555 186 A N 5.325 127.634 122.820 -0.851 0.000 2.520 186 A HA 0.418 4.742 4.320 0.007 0.000 0.298 186 A C 0.121 177.244 177.584 -0.768 0.000 1.051 186 A CA -0.523 51.142 52.037 -0.620 0.000 0.690 186 A CB 0.605 19.442 19.000 -0.270 0.000 1.281 186 A HN 0.954 nan 8.150 nan 0.000 0.402 187 c N 1.164 119.478 118.600 -0.477 0.000 2.409 187 c HA 0.001 4.575 4.570 0.007 0.000 0.284 187 c C 2.945 176.946 174.090 -0.149 0.000 1.354 187 c CA 1.578 57.755 56.329 -0.254 0.000 1.787 187 c CB -1.575 40.923 42.510 -0.021 0.000 1.900 187 c HN 0.963 nan 8.230 nan 0.000 0.520 188 A N 1.218 123.946 122.820 -0.153 0.000 1.933 188 A HA -0.191 4.133 4.320 0.007 0.000 0.218 188 A C 1.629 179.146 177.584 -0.112 0.000 1.175 188 A CA 1.717 53.694 52.037 -0.100 0.000 0.628 188 A CB -0.583 18.365 19.000 -0.088 0.000 0.814 188 A HN 0.821 nan 8.150 nan 0.000 0.444 189 N N -0.855 117.743 118.700 -0.169 0.000 2.238 189 N HA 0.399 5.143 4.740 0.007 0.000 0.222 189 N C 1.234 176.639 175.510 -0.174 0.000 1.133 189 N CA 0.266 53.228 53.050 -0.147 0.000 0.854 189 N CB 0.407 38.815 38.487 -0.132 0.000 1.041 189 N HN 0.446 nan 8.380 nan 0.000 0.510 190 A N 0.736 123.424 122.820 -0.220 0.000 1.841 190 A HA -0.043 4.281 4.320 0.007 0.000 0.214 190 A C 1.214 178.589 177.584 -0.348 0.000 1.195 190 A CA 1.252 53.130 52.037 -0.265 0.000 0.611 190 A CB -0.348 18.469 19.000 -0.305 0.000 0.835 190 A HN 0.140 nan 8.150 nan 0.000 0.443 191 F N -1.867 117.994 119.950 -0.148 0.000 2.383 191 F HA 0.196 4.727 4.527 0.007 0.000 0.241 191 F C 1.453 177.116 175.800 -0.229 0.000 1.184 191 F CA 0.878 58.742 58.000 -0.226 0.000 0.992 191 F CB -0.785 37.949 39.000 -0.444 0.000 1.036 191 F HN 0.314 nan 8.300 nan 0.000 0.605 192 N N 0.289 118.941 118.700 -0.080 0.000 2.778 192 N HA -0.335 4.409 4.740 0.007 0.000 0.249 192 N C 0.378 175.830 175.510 -0.096 0.000 1.069 192 N CA 0.558 53.538 53.050 -0.117 0.000 0.831 192 N CB -1.555 36.879 38.487 -0.089 0.000 1.142 192 N HN 0.583 nan 8.380 nan 0.000 0.573 193 N N -1.609 117.041 118.700 -0.084 0.000 2.502 193 N HA -0.290 4.454 4.740 0.007 0.000 0.217 193 N C -0.163 175.317 175.510 -0.050 0.000 0.320 193 N CA 2.102 55.116 53.050 -0.061 0.000 4.005 193 N CB -0.919 37.527 38.487 -0.067 0.000 0.857 193 N HN 0.280 nan 8.380 nan 0.000 0.254 194 S N 0.000 115.668 115.700 -0.053 0.000 2.498 194 S HA 0.000 4.474 4.470 0.007 0.000 0.327 194 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 194 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517