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 3god_1_C DATA FIRST_RESID 13 DATA SEQUENCE LHSKRANLYY LQHCRVLVNG GRVEYVTDEG RXXXXWNIPI ANTTSLLLGT DATA SEQUENCE GTSITQAAXR ELARAGVLVG FCGGGGTPLF SANEVDVEXX XXXXXXXXXX DATA SEQUENCE TEYLQRWVGF WFDEEKRLVA ARHFQRARLE RIRHSWLEDR VLRDAGFAVD DATA SEQUENCE ATALAVAVED SARALEQAPN HEHLLTEEAR LSKRLFKLAA QATRYGEFVR DATA SEQUENCE AKRGSGGDPA NRFLDHGNYL AYGLAATATW VLGIPHGLAV LHGKTRRGGL DATA SEQUENCE VFDVADLIKD SLILPQAFLS AXRGDEEQDF RQACLDNLSR AQALDFXIDT DATA SEQUENCE LKDVAQRST 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.390 176.870 -0.800 0.000 1.165 13 L CA 0.000 54.588 54.840 -0.420 0.000 0.813 13 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 14 H N 0.503 119.725 119.070 0.254 0.000 2.841 14 H HA -0.105 4.452 4.556 0.002 0.000 0.334 14 H C 0.272 175.596 175.328 -0.008 0.000 1.119 14 H CA 0.615 56.772 56.048 0.182 0.000 1.109 14 H CB -1.963 28.073 29.762 0.456 0.000 1.614 14 H HN 0.501 nan 8.280 nan 0.000 0.397 15 S N 0.434 116.124 115.700 -0.016 0.000 2.503 15 S HA 0.015 4.487 4.470 0.002 0.000 0.217 15 S C 0.777 175.310 174.600 -0.112 0.000 0.999 15 S CA 0.274 58.439 58.200 -0.059 0.000 0.914 15 S CB 0.297 63.468 63.200 -0.048 0.000 0.782 15 S HN 0.382 nan 8.310 nan 0.000 0.520 16 K N 2.706 123.005 120.400 -0.169 0.000 2.265 16 K HA 0.362 4.683 4.320 0.002 0.000 0.242 16 K C 0.062 176.551 176.600 -0.184 0.000 1.137 16 K CA -0.366 55.834 56.287 -0.145 0.000 1.082 16 K CB -0.105 32.333 32.500 -0.103 0.000 1.731 16 K HN 0.200 nan 8.250 nan 0.000 0.392 17 R N 0.962 121.373 120.500 -0.147 0.000 3.752 17 R HA -0.300 4.041 4.340 0.002 0.000 0.536 17 R C -0.168 176.040 176.300 -0.154 0.000 0.241 17 R CA 0.947 56.978 56.100 -0.115 0.000 1.666 17 R CB -0.824 29.428 30.300 -0.080 0.000 1.026 17 R HN 0.625 nan 8.270 nan 0.000 0.556 18 A N 1.601 124.386 122.820 -0.059 0.000 2.276 18 A HA -0.067 4.254 4.320 0.002 0.000 0.205 18 A C 1.234 178.890 177.584 0.120 0.000 1.234 18 A CA 1.500 53.561 52.037 0.040 0.000 0.797 18 A CB -0.750 18.282 19.000 0.053 0.000 0.769 18 A HN 0.651 nan 8.150 nan 0.000 0.491 19 N N -2.109 116.572 118.700 -0.032 0.000 2.272 19 N HA 0.178 4.919 4.740 0.002 0.000 0.228 19 N C -0.654 174.858 175.510 0.004 0.000 1.206 19 N CA -0.224 52.851 53.050 0.042 0.000 0.855 19 N CB 0.518 38.996 38.487 -0.015 0.000 1.248 19 N HN 0.351 nan 8.380 nan 0.000 0.476 20 L N 1.468 122.562 121.223 -0.214 0.000 2.325 20 L HA 0.457 4.799 4.340 0.002 0.000 0.281 20 L C -1.757 174.917 176.870 -0.327 0.000 1.004 20 L CA -0.705 54.060 54.840 -0.125 0.000 0.823 20 L CB 0.683 42.705 42.059 -0.061 0.000 1.236 20 L HN -0.039 nan 8.230 nan 0.000 0.415 21 Y N 4.201 124.555 120.300 0.090 0.000 2.446 21 Y HA 0.485 5.037 4.550 0.002 0.000 0.345 21 Y C -1.118 174.863 175.900 0.135 0.000 0.984 21 Y CA -0.529 57.652 58.100 0.134 0.000 1.058 21 Y CB 1.864 40.313 38.460 -0.017 0.000 1.220 21 Y HN 0.563 nan 8.280 nan 0.000 0.455 22 Y N 3.577 124.016 120.300 0.231 0.000 2.364 22 Y HA 0.735 5.286 4.550 0.002 0.000 0.340 22 Y C -1.795 174.190 175.900 0.141 0.000 0.975 22 Y CA -1.067 57.103 58.100 0.117 0.000 1.089 22 Y CB 0.897 39.405 38.460 0.079 0.000 1.192 22 Y HN 0.570 nan 8.280 nan 0.000 0.454 23 L N 6.401 127.167 121.223 -0.762 0.000 2.354 23 L HA 0.594 4.935 4.340 0.002 0.000 0.269 23 L C -1.121 175.282 176.870 -0.777 0.000 1.005 23 L CA -0.924 53.550 54.840 -0.609 0.000 0.819 23 L CB 2.317 44.027 42.059 -0.582 0.000 1.311 23 L HN 0.758 nan 8.230 nan 0.000 0.423 24 Q N 0.772 120.355 119.800 -0.362 0.000 2.462 24 Q HA 0.379 4.720 4.340 0.002 0.000 0.285 24 Q C -0.908 175.041 176.000 -0.085 0.000 1.035 24 Q CA -0.931 54.704 55.803 -0.280 0.000 0.799 24 Q CB 1.769 30.421 28.738 -0.143 0.000 1.452 24 Q HN 0.619 nan 8.270 nan 0.000 0.404 25 H N -1.352 117.731 119.070 0.023 0.000 2.713 25 H HA -0.166 4.391 4.556 0.002 0.000 0.311 25 H C -0.448 174.915 175.328 0.058 0.000 1.175 25 H CA 1.126 57.204 56.048 0.050 0.000 1.143 25 H CB -1.813 27.988 29.762 0.064 0.000 1.434 25 H HN 0.919 nan 8.280 nan 0.000 0.418 26 C N -1.921 117.434 119.300 0.091 0.000 3.241 26 C HA 0.794 5.256 4.460 0.002 0.000 0.312 26 C C 0.132 175.172 174.990 0.082 0.000 1.350 26 C CA -1.397 57.693 59.018 0.120 0.000 1.415 26 C CB 2.307 30.165 27.740 0.197 0.000 1.770 26 C HN 0.406 nan 8.230 nan 0.000 0.466 27 R N 0.765 121.324 120.500 0.098 0.000 2.294 27 R HA 0.728 5.069 4.340 0.002 0.000 0.319 27 R C -0.933 175.420 176.300 0.089 0.000 0.984 27 R CA -0.220 55.927 56.100 0.078 0.000 0.861 27 R CB 1.596 31.936 30.300 0.066 0.000 1.104 27 R HN 0.738 nan 8.270 nan 0.000 0.451 28 V N 6.363 126.317 119.914 0.067 0.000 2.394 28 V HA 0.483 4.604 4.120 0.002 0.000 0.282 28 V C -0.466 175.661 176.094 0.054 0.000 1.031 28 V CA -0.565 61.775 62.300 0.067 0.000 0.881 28 V CB 0.762 32.599 31.823 0.023 0.000 0.982 28 V HN 0.599 nan 8.190 nan 0.000 0.451 29 L N 4.059 125.313 121.223 0.052 0.000 2.654 29 L HA 0.895 5.236 4.340 0.002 0.000 0.257 29 L C -0.823 176.064 176.870 0.028 0.000 1.093 29 L CA -1.022 53.840 54.840 0.037 0.000 0.903 29 L CB 1.815 43.894 42.059 0.033 0.000 1.520 29 L HN 0.190 nan 8.230 nan 0.000 0.402 30 V N 1.443 121.369 119.914 0.020 0.000 2.409 30 V HA 0.704 4.825 4.120 0.002 0.000 0.291 30 V C -0.942 175.158 176.094 0.009 0.000 1.020 30 V CA -0.170 62.138 62.300 0.014 0.000 0.848 30 V CB 1.159 32.990 31.823 0.013 0.000 0.990 30 V HN 0.899 nan 8.190 nan 0.000 0.430 31 N N 2.662 121.364 118.700 0.004 0.000 2.336 31 N HA 0.577 5.318 4.740 0.002 0.000 0.290 31 N C 0.297 175.806 175.510 -0.002 0.000 1.058 31 N CA 0.497 53.547 53.050 0.001 0.000 0.865 31 N CB 1.965 40.451 38.487 -0.001 0.000 1.581 31 N HN 0.987 nan 8.380 nan 0.000 0.480 32 G N 2.096 110.895 108.800 -0.001 0.000 2.305 32 G HA2 -0.031 3.930 3.960 0.002 0.000 0.287 32 G HA3 -0.031 3.930 3.960 0.002 0.000 0.287 32 G C 0.989 175.888 174.900 -0.002 0.000 1.036 32 G CA 0.896 45.995 45.100 -0.003 0.000 0.887 32 G HN 1.776 nan 8.290 nan 0.000 0.505 33 G N -1.664 107.135 108.800 -0.001 0.000 2.212 33 G HA2 -0.308 3.653 3.960 0.002 0.000 0.266 33 G HA3 -0.308 3.653 3.960 0.002 0.000 0.266 33 G C 0.519 175.418 174.900 -0.001 0.000 0.978 33 G CA 1.154 46.254 45.100 -0.000 0.000 0.632 33 G HN 1.070 nan 8.290 nan 0.000 0.537 34 R N -0.236 120.262 120.500 -0.003 0.000 2.474 34 R HA 0.562 4.903 4.340 0.002 0.000 0.295 34 R C 0.101 176.401 176.300 0.000 0.000 0.980 34 R CA -0.731 55.366 56.100 -0.004 0.000 0.934 34 R CB 2.018 32.312 30.300 -0.010 0.000 1.101 34 R HN 0.065 nan 8.270 nan 0.000 0.469 35 V N 3.093 123.009 119.914 0.003 0.000 2.470 35 V HA 0.103 4.225 4.120 0.002 0.000 0.276 35 V C 0.182 176.286 176.094 0.017 0.000 1.040 35 V CA 0.267 62.575 62.300 0.012 0.000 1.008 35 V CB 0.613 32.443 31.823 0.012 0.000 0.990 35 V HN 0.747 nan 8.190 nan 0.000 0.477 36 E N 3.575 123.790 120.200 0.025 0.000 2.312 36 E HA 0.583 4.934 4.350 0.002 0.000 0.267 36 E C -1.569 175.081 176.600 0.082 0.000 0.894 36 E CA -0.821 55.586 56.400 0.011 0.000 0.773 36 E CB 2.735 32.419 29.700 -0.027 0.000 1.241 36 E HN 0.738 nan 8.360 nan 0.000 0.432 37 Y N -1.300 118.984 120.300 -0.027 0.000 2.350 37 Y HA 0.617 5.168 4.550 0.002 0.000 0.338 37 Y C -1.213 174.683 175.900 -0.007 0.000 0.961 37 Y CA -1.214 56.871 58.100 -0.024 0.000 1.100 37 Y CB 0.921 39.352 38.460 -0.047 0.000 1.179 37 Y HN 0.145 nan 8.280 nan 0.000 0.454 38 V N 5.074 125.056 119.914 0.113 0.000 2.294 38 V HA 0.239 4.360 4.120 0.002 0.000 0.272 38 V C 0.025 176.185 176.094 0.111 0.000 1.027 38 V CA -0.530 61.800 62.300 0.050 0.000 0.823 38 V CB 0.708 32.556 31.823 0.041 0.000 1.030 38 V HN 0.998 nan 8.190 nan 0.000 0.457 39 T N 3.916 118.539 114.554 0.115 0.000 2.916 39 T HA 0.103 4.454 4.350 0.002 0.000 0.303 39 T C 0.100 174.854 174.700 0.090 0.000 1.025 39 T CA -0.292 61.892 62.100 0.140 0.000 1.142 39 T CB 0.252 69.205 68.868 0.142 0.000 0.947 39 T HN 0.614 nan 8.240 nan 0.000 0.544 40 D N 2.528 122.991 120.400 0.105 0.000 2.506 40 D HA 0.010 4.651 4.640 0.002 0.000 0.234 40 D C 1.166 177.486 176.300 0.033 0.000 1.143 40 D CA 0.023 54.064 54.000 0.069 0.000 0.871 40 D CB 0.538 41.383 40.800 0.075 0.000 1.190 40 D HN 0.508 nan 8.370 nan 0.000 0.459 41 E N 0.746 120.956 120.200 0.017 0.000 2.331 41 E HA -0.088 4.263 4.350 0.002 0.000 0.199 41 E C 2.034 178.628 176.600 -0.009 0.000 1.008 41 E CA 1.059 57.460 56.400 0.003 0.000 0.843 41 E CB -0.183 29.517 29.700 0.001 0.000 0.761 41 E HN 0.649 nan 8.360 nan 0.000 0.507 42 G N 0.101 108.888 108.800 -0.022 0.000 2.404 42 G HA2 -0.194 3.767 3.960 0.002 0.000 0.215 42 G HA3 -0.194 3.767 3.960 0.002 0.000 0.215 42 G C 0.774 175.648 174.900 -0.044 0.000 1.174 42 G CA 0.271 45.344 45.100 -0.045 0.000 0.780 42 G HN 0.123 nan 8.290 nan 0.000 0.537 49 N N 2.652 121.617 118.700 0.442 0.000 2.508 49 N HA 0.424 5.166 4.740 0.002 0.000 0.264 49 N C -0.688 174.861 175.510 0.065 0.000 1.216 49 N CA 0.307 53.477 53.050 0.200 0.000 0.943 49 N CB 0.796 39.350 38.487 0.111 0.000 1.113 49 N HN 0.293 nan 8.380 nan 0.000 0.447 50 I N 2.664 123.181 120.570 -0.088 0.000 2.404 50 I HA 0.307 4.478 4.170 0.002 0.000 0.293 50 I C -1.918 174.025 176.117 -0.290 0.000 0.992 50 I CA -1.857 59.182 61.300 -0.434 0.000 1.149 50 I CB 1.935 39.549 38.000 -0.643 0.000 1.315 50 I HN 0.286 nan 8.210 nan 0.000 0.446 51 P HA 0.349 nan 4.420 nan 0.000 0.286 51 P C -0.651 176.579 177.300 -0.118 0.000 1.269 51 P CA -0.158 62.863 63.100 -0.132 0.000 0.787 51 P CB 1.183 32.845 31.700 -0.063 0.000 0.920 52 I N 2.755 123.282 120.570 -0.072 0.000 2.276 52 I HA 0.413 4.584 4.170 0.002 0.000 0.290 52 I C 0.510 176.611 176.117 -0.027 0.000 1.109 52 I CA -0.121 61.149 61.300 -0.051 0.000 1.229 52 I CB 0.385 38.361 38.000 -0.039 0.000 1.452 52 I HN 0.420 nan 8.210 nan 0.000 0.497 53 A N 4.411 127.220 122.820 -0.017 0.000 2.532 53 A HA 0.426 4.747 4.320 0.002 0.000 0.290 53 A C 0.670 178.251 177.584 -0.004 0.000 1.143 53 A CA -0.772 51.261 52.037 -0.007 0.000 0.728 53 A CB 0.932 19.931 19.000 -0.001 0.000 1.317 53 A HN 0.643 nan 8.150 nan 0.000 0.414 54 N N -0.461 118.236 118.700 -0.005 0.000 2.635 54 N HA -0.122 4.619 4.740 0.002 0.000 0.191 54 N C 0.854 176.355 175.510 -0.014 0.000 1.155 54 N CA 2.003 55.047 53.050 -0.009 0.000 0.927 54 N CB -0.554 37.928 38.487 -0.010 0.000 0.976 54 N HN 0.618 nan 8.380 nan 0.000 0.448 55 T N -5.658 108.893 114.554 -0.005 0.000 3.022 55 T HA 0.128 4.479 4.350 0.002 0.000 0.250 55 T C 0.522 175.223 174.700 0.001 0.000 1.060 55 T CA -0.322 61.773 62.100 -0.008 0.000 1.013 55 T CB -0.636 68.235 68.868 0.004 0.000 0.982 55 T HN 0.003 nan 8.240 nan 0.000 0.508 56 T N 3.085 117.654 114.554 0.024 0.000 2.940 56 T HA 0.382 4.734 4.350 0.002 0.000 0.309 56 T C -0.104 174.608 174.700 0.020 0.000 1.056 56 T CA 0.009 62.147 62.100 0.064 0.000 1.137 56 T CB 0.844 69.740 68.868 0.046 0.000 0.976 56 T HN 0.221 nan 8.240 nan 0.000 0.547 57 S N 1.616 117.347 115.700 0.053 0.000 2.513 57 S HA 0.686 5.158 4.470 0.002 0.000 0.299 57 S C -1.166 173.535 174.600 0.169 0.000 1.087 57 S CA -0.737 57.480 58.200 0.029 0.000 1.012 57 S CB 1.308 64.424 63.200 -0.140 0.000 1.044 57 S HN 0.538 nan 8.310 nan 0.000 0.485 58 L N 3.893 125.236 121.223 0.201 0.000 2.409 58 L HA 0.651 4.993 4.340 0.002 0.000 0.272 58 L C -1.816 175.106 176.870 0.087 0.000 0.980 58 L CA -0.334 54.576 54.840 0.117 0.000 0.826 58 L CB 1.202 43.261 42.059 -0.000 0.000 1.268 58 L HN 0.612 nan 8.230 nan 0.000 0.407 59 L N 5.609 126.848 121.223 0.027 0.000 2.313 59 L HA 0.515 4.856 4.340 0.002 0.000 0.283 59 L C -1.159 175.539 176.870 -0.286 0.000 1.013 59 L CA -0.772 54.019 54.840 -0.082 0.000 0.816 59 L CB 1.738 43.851 42.059 0.090 0.000 1.236 59 L HN 0.418 nan 8.230 nan 0.000 0.419 60 L N 3.196 124.163 121.223 -0.427 0.000 2.280 60 L HA 0.631 4.972 4.340 0.002 0.000 0.287 60 L C 0.597 177.321 176.870 -0.243 0.000 1.023 60 L CA 0.160 54.718 54.840 -0.470 0.000 0.819 60 L CB 1.040 42.667 42.059 -0.720 0.000 1.212 60 L HN 0.630 nan 8.230 nan 0.000 0.420 61 G N 1.638 110.254 108.800 -0.306 0.000 3.039 61 G HA2 0.373 4.334 3.960 0.002 0.000 0.159 61 G HA3 0.373 4.334 3.960 0.002 0.000 0.159 61 G C -0.579 174.301 174.900 -0.033 0.000 1.284 61 G CA -0.390 44.676 45.100 -0.057 0.000 0.996 61 G HN 0.398 nan 8.290 nan 0.000 0.592 62 T N 0.589 115.144 114.554 0.001 0.000 2.891 62 T HA 0.343 4.694 4.350 0.002 0.000 0.296 62 T C 1.431 175.945 174.700 -0.310 0.000 1.025 62 T CA 1.533 63.578 62.100 -0.090 0.000 1.149 62 T CB 0.267 69.078 68.868 -0.095 0.000 1.007 62 T HN 1.890 nan 8.240 nan 0.000 0.528 63 G N 3.083 111.805 108.800 -0.130 0.000 2.249 63 G HA2 -0.256 3.705 3.960 0.002 0.000 0.273 63 G HA3 -0.256 3.705 3.960 0.002 0.000 0.273 63 G C 0.313 175.192 174.900 -0.034 0.000 1.036 63 G CA 0.420 45.483 45.100 -0.061 0.000 0.824 63 G HN 1.185 nan 8.290 nan 0.000 0.504 64 T N -2.305 112.237 114.554 -0.019 0.000 2.944 64 T HA 0.861 5.212 4.350 0.002 0.000 0.284 64 T C 0.167 174.924 174.700 0.095 0.000 1.010 64 T CA 0.352 62.460 62.100 0.013 0.000 1.025 64 T CB 2.404 71.239 68.868 -0.055 0.000 1.079 64 T HN 1.661 nan 8.240 nan 0.000 0.516 65 S N 0.274 116.032 115.700 0.096 0.000 2.596 65 S HA 0.773 5.244 4.470 0.002 0.000 0.270 65 S C -1.229 173.443 174.600 0.121 0.000 1.155 65 S CA -0.986 57.294 58.200 0.133 0.000 0.827 65 S CB 1.469 64.719 63.200 0.084 0.000 1.130 65 S HN 1.093 nan 8.310 nan 0.000 0.467 66 I N 1.293 121.950 120.570 0.146 0.000 2.894 66 I HA 0.637 4.808 4.170 0.002 0.000 0.302 66 I C -0.623 175.547 176.117 0.089 0.000 1.188 66 I CA -0.495 60.871 61.300 0.109 0.000 1.014 66 I CB 2.419 40.491 38.000 0.120 0.000 1.242 66 I HN 1.100 nan 8.210 nan 0.000 0.430 67 T N 1.431 116.023 114.554 0.063 0.000 2.944 67 T HA 0.219 4.570 4.350 0.002 0.000 0.284 67 T C 0.601 175.330 174.700 0.048 0.000 1.010 67 T CA -0.457 61.672 62.100 0.049 0.000 1.025 67 T CB 1.706 70.596 68.868 0.036 0.000 1.079 67 T HN 0.701 nan 8.240 nan 0.000 0.516 68 Q N 0.623 120.446 119.800 0.038 0.000 2.124 68 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 68 Q C 2.251 178.269 176.000 0.030 0.000 0.977 68 Q CA 2.062 57.886 55.803 0.035 0.000 0.850 68 Q CB -0.890 27.864 28.738 0.026 0.000 0.901 68 Q HN 0.911 nan 8.270 nan 0.000 0.429 69 A N 1.066 123.901 122.820 0.026 0.000 1.972 69 A HA 0.108 4.429 4.320 0.002 0.000 0.219 69 A C 1.475 179.072 177.584 0.022 0.000 1.169 69 A CA 1.160 53.210 52.037 0.021 0.000 0.635 69 A CB -0.774 18.237 19.000 0.018 0.000 0.810 69 A HN 0.531 nan 8.150 nan 0.000 0.446 73 E N 1.411 121.620 120.200 0.015 0.000 2.152 73 E HA -0.033 4.319 4.350 0.002 0.000 0.192 73 E C 1.886 178.491 176.600 0.008 0.000 0.983 73 E CA 0.986 57.392 56.400 0.010 0.000 0.818 73 E CB 0.196 29.900 29.700 0.008 0.000 0.758 73 E HN 0.434 nan 8.360 nan 0.000 0.467 74 L N 0.299 121.528 121.223 0.010 0.000 2.072 74 L HA -0.047 4.294 4.340 0.002 0.000 0.205 74 L C 2.545 179.424 176.870 0.016 0.000 1.079 74 L CA 0.966 55.811 54.840 0.008 0.000 0.752 74 L CB -0.549 41.513 42.059 0.006 0.000 0.906 74 L HN 0.030 nan 8.230 nan 0.000 0.436 75 A N 0.249 123.083 122.820 0.024 0.000 1.865 75 A HA -0.266 4.056 4.320 0.002 0.000 0.217 75 A C 2.438 180.033 177.584 0.018 0.000 1.191 75 A CA 1.873 53.926 52.037 0.028 0.000 0.623 75 A CB -0.677 18.343 19.000 0.033 0.000 0.826 75 A HN 0.312 nan 8.150 nan 0.000 0.444 76 R N -0.417 120.092 120.500 0.014 0.000 2.103 76 R HA -0.166 4.175 4.340 0.002 0.000 0.242 76 R C 1.830 178.134 176.300 0.006 0.000 1.142 76 R CA 1.540 57.646 56.100 0.010 0.000 0.960 76 R CB -0.338 29.967 30.300 0.008 0.000 0.858 76 R HN 0.459 nan 8.270 nan 0.000 0.439 77 A N -0.571 122.252 122.820 0.004 0.000 2.302 77 A HA 0.244 4.565 4.320 0.002 0.000 0.219 77 A C 1.114 178.698 177.584 -0.000 0.000 1.243 77 A CA 0.622 52.659 52.037 0.000 0.000 0.856 77 A CB -0.063 18.935 19.000 -0.004 0.000 0.893 77 A HN 0.573 nan 8.150 nan 0.000 0.491 78 G N -1.040 107.762 108.800 0.003 0.000 2.153 78 G HA2 -0.218 3.743 3.960 0.002 0.000 0.252 78 G HA3 -0.218 3.743 3.960 0.002 0.000 0.252 78 G C 0.153 175.053 174.900 0.000 0.000 0.994 78 G CA 0.224 45.325 45.100 0.001 0.000 0.698 78 G HN 0.873 nan 8.290 nan 0.000 0.521 79 V N 1.773 121.691 119.914 0.007 0.000 2.439 79 V HA 0.361 4.482 4.120 0.002 0.000 0.271 79 V C 1.301 177.419 176.094 0.039 0.000 1.040 79 V CA -0.366 61.941 62.300 0.013 0.000 1.002 79 V CB 1.192 33.020 31.823 0.009 0.000 1.000 79 V HN 0.333 nan 8.190 nan 0.000 0.477 80 L N 5.766 127.012 121.223 0.038 0.000 2.410 80 L HA 0.372 4.714 4.340 0.002 0.000 0.273 80 L C -0.222 176.819 176.870 0.285 0.000 1.152 80 L CA -0.023 54.898 54.840 0.134 0.000 0.855 80 L CB 1.072 43.114 42.059 -0.029 0.000 1.129 80 L HN 0.402 nan 8.230 nan 0.000 0.463 81 V N 2.217 122.324 119.914 0.323 0.000 2.604 81 V HA 0.837 4.958 4.120 0.002 0.000 0.305 81 V C 0.358 176.506 176.094 0.089 0.000 1.043 81 V CA -0.488 61.914 62.300 0.171 0.000 0.888 81 V CB 1.748 33.585 31.823 0.024 0.000 0.995 81 V HN 0.916 nan 8.190 nan 0.000 0.429 82 G N 1.942 110.652 108.800 -0.149 0.000 2.694 82 G HA2 0.781 4.742 3.960 0.002 0.000 0.290 82 G HA3 0.781 4.742 3.960 0.002 0.000 0.290 82 G C -1.915 172.730 174.900 -0.426 0.000 1.386 82 G CA -0.542 44.347 45.100 -0.350 0.000 0.872 82 G HN 0.356 nan 8.290 nan 0.000 0.475 83 F N 0.033 119.898 119.950 -0.142 0.000 2.508 83 F HA 0.653 5.181 4.527 0.002 0.000 0.325 83 F C 0.779 176.521 175.800 -0.096 0.000 1.090 83 F CA -0.505 57.477 58.000 -0.030 0.000 0.945 83 F CB 2.255 41.312 39.000 0.096 0.000 1.156 83 F HN 0.760 nan 8.300 nan 0.000 0.463 84 C N 0.030 119.345 119.300 0.026 0.000 3.291 84 C HA 0.948 5.409 4.460 0.002 0.000 0.316 84 C C 0.402 175.229 174.990 -0.271 0.000 1.391 84 C CA -0.874 57.905 59.018 -0.399 0.000 1.394 84 C CB 1.014 28.634 27.740 -0.200 0.000 1.744 84 C HN 1.089 nan 8.230 nan 0.000 0.461 85 G N 0.092 108.575 108.800 -0.528 0.000 2.611 85 G HA2 0.497 4.458 3.960 0.002 0.000 0.273 85 G HA3 0.497 4.458 3.960 0.002 0.000 0.273 85 G C 0.555 175.528 174.900 0.121 0.000 1.305 85 G CA 0.014 45.123 45.100 0.015 0.000 1.010 85 G HN 1.734 nan 8.290 nan 0.000 0.509 86 G N -1.745 107.152 108.800 0.160 0.000 2.272 86 G HA2 0.497 4.458 3.960 0.002 0.000 0.247 86 G HA3 0.497 4.458 3.960 0.002 0.000 0.247 86 G C 1.251 176.148 174.900 -0.005 0.000 1.272 86 G CA 0.791 45.974 45.100 0.138 0.000 0.921 86 G HN 1.979 nan 8.290 nan 0.000 0.495 87 G N 0.998 109.694 108.800 -0.172 0.000 2.162 87 G HA2 0.182 4.144 3.960 0.002 0.000 0.260 87 G HA3 0.182 4.144 3.960 0.002 0.000 0.260 87 G C 1.278 175.867 174.900 -0.518 0.000 0.976 87 G CA 0.945 45.755 45.100 -0.483 0.000 0.655 87 G HN 2.627 nan 8.290 nan 0.000 0.533 88 G N -2.438 106.184 108.800 -0.296 0.000 2.138 88 G HA2 0.308 4.269 3.960 0.002 0.000 0.193 88 G HA3 0.308 4.269 3.960 0.002 0.000 0.193 88 G C 0.301 175.122 174.900 -0.132 0.000 0.998 88 G CA 1.311 46.328 45.100 -0.139 0.000 0.668 88 G HN 2.377 nan 8.290 nan 0.000 0.516 89 T N 0.132 114.593 114.554 -0.155 0.000 3.047 89 T HA 0.626 4.977 4.350 0.002 0.000 0.340 89 T C -2.987 171.601 174.700 -0.187 0.000 1.421 89 T CA -0.361 61.622 62.100 -0.196 0.000 1.090 89 T CB 2.414 71.192 68.868 -0.150 0.000 1.292 89 T HN 0.029 nan 8.240 nan 0.000 0.480 90 P HA 0.350 nan 4.420 nan 0.000 0.274 90 P C -0.838 176.114 177.300 -0.580 0.000 1.260 90 P CA -0.741 62.120 63.100 -0.399 0.000 0.793 90 P CB 0.375 31.899 31.700 -0.292 0.000 1.048 91 L N 1.143 122.139 121.223 -0.379 0.000 2.283 91 L HA 0.235 4.577 4.340 0.002 0.000 0.287 91 L C 0.346 177.062 176.870 -0.256 0.000 1.073 91 L CA 0.282 54.906 54.840 -0.359 0.000 0.822 91 L CB -0.820 41.099 42.059 -0.233 0.000 1.186 91 L HN 0.170 nan 8.230 nan 0.000 0.436 92 F N 1.714 121.648 119.950 -0.026 0.000 2.179 92 F HA 0.212 4.740 4.527 0.002 0.000 0.292 92 F C 1.387 177.162 175.800 -0.042 0.000 1.089 92 F CA 0.605 58.600 58.000 -0.007 0.000 1.295 92 F CB -0.495 38.519 39.000 0.024 0.000 1.041 92 F HN 0.580 nan 8.300 nan 0.000 0.487 93 S N -1.122 114.651 115.700 0.121 0.000 2.552 93 S HA 0.794 5.266 4.470 0.002 0.000 0.272 93 S C -1.514 173.045 174.600 -0.069 0.000 1.150 93 S CA -0.121 58.098 58.200 0.032 0.000 0.849 93 S CB 1.231 64.474 63.200 0.072 0.000 1.113 93 S HN 0.440 nan 8.310 nan 0.000 0.458 94 A N 2.737 125.468 122.820 -0.148 0.000 2.612 94 A HA 0.676 4.997 4.320 0.002 0.000 0.293 94 A C -1.064 176.505 177.584 -0.024 0.000 1.075 94 A CA -0.981 50.885 52.037 -0.284 0.000 0.680 94 A CB 0.879 19.258 19.000 -1.036 0.000 1.279 94 A HN 0.878 nan 8.150 nan 0.000 0.411 95 N N 1.738 120.533 118.700 0.158 0.000 2.454 95 N HA 0.153 4.894 4.740 0.002 0.000 0.260 95 N C -0.431 175.263 175.510 0.306 0.000 1.218 95 N CA -0.066 53.123 53.050 0.231 0.000 0.904 95 N CB 0.522 39.159 38.487 0.250 0.000 1.065 95 N HN 0.550 nan 8.380 nan 0.000 0.462 96 E N 1.436 121.737 120.200 0.168 0.000 2.558 96 E HA -0.041 4.310 4.350 0.002 0.000 0.255 96 E C -0.293 176.382 176.600 0.124 0.000 0.968 96 E CA 0.194 56.673 56.400 0.133 0.000 0.939 96 E CB 0.629 30.367 29.700 0.063 0.000 0.921 96 E HN 0.238 nan 8.360 nan 0.000 0.477 97 V N 3.986 123.959 119.914 0.099 0.000 2.530 97 V HA -0.010 4.111 4.120 0.002 0.000 0.282 97 V C 0.686 176.783 176.094 0.006 0.000 1.048 97 V CA -0.427 61.883 62.300 0.017 0.000 0.997 97 V CB 0.806 32.604 31.823 -0.042 0.000 0.987 97 V HN 0.491 nan 8.190 nan 0.000 0.477 98 D N 3.465 123.863 120.400 -0.003 0.000 2.412 98 D HA 0.098 4.740 4.640 0.002 0.000 0.257 98 D C 0.306 176.600 176.300 -0.009 0.000 1.217 98 D CA 0.121 54.120 54.000 -0.003 0.000 0.897 98 D CB 1.543 42.340 40.800 -0.005 0.000 1.132 98 D HN 0.568 nan 8.370 nan 0.000 0.493 99 V N 1.247 121.158 119.914 -0.006 0.000 2.493 99 V HA 0.163 4.284 4.120 0.002 0.000 0.292 99 V C 0.264 176.351 176.094 -0.012 0.000 1.016 99 V CA -0.026 62.269 62.300 -0.008 0.000 1.097 99 V CB 0.580 32.400 31.823 -0.005 0.000 0.947 99 V HN 0.447 nan 8.190 nan 0.000 0.479 114 E N 0.312 120.255 120.200 -0.429 0.000 2.281 114 E HA 0.507 4.858 4.350 0.002 0.000 0.266 114 E C -0.365 176.007 176.600 -0.380 0.000 0.893 114 E CA -0.677 55.505 56.400 -0.365 0.000 0.798 114 E CB 0.684 30.309 29.700 -0.125 0.000 1.245 114 E HN 0.242 nan 8.360 nan 0.000 0.410 115 Y N 2.883 123.211 120.300 0.048 0.000 2.439 115 Y HA -0.056 4.495 4.550 0.002 0.000 0.292 115 Y C 1.667 177.657 175.900 0.151 0.000 1.130 115 Y CA 0.477 58.642 58.100 0.108 0.000 1.254 115 Y CB -0.087 38.405 38.460 0.053 0.000 1.000 115 Y HN 0.524 nan 8.280 nan 0.000 0.554 116 L N 0.545 121.865 121.223 0.162 0.000 2.027 116 L HA -0.187 4.155 4.340 0.002 0.000 0.206 116 L C 2.437 179.393 176.870 0.144 0.000 1.074 116 L CA 1.905 56.823 54.840 0.129 0.000 0.745 116 L CB -1.055 41.030 42.059 0.043 0.000 0.898 116 L HN 0.310 nan 8.230 nan 0.000 0.433 117 Q N -0.654 119.201 119.800 0.092 0.000 2.050 117 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 117 Q C 2.390 178.467 176.000 0.129 0.000 0.980 117 Q CA 1.948 57.802 55.803 0.085 0.000 0.840 117 Q CB -0.159 28.604 28.738 0.042 0.000 0.898 117 Q HN 0.448 nan 8.270 nan 0.000 0.424 118 R N -0.572 120.025 120.500 0.162 0.000 2.081 118 R HA -0.141 4.200 4.340 0.002 0.000 0.235 118 R C 2.114 178.595 176.300 0.302 0.000 1.131 118 R CA 1.551 57.788 56.100 0.229 0.000 0.960 118 R CB -0.510 29.937 30.300 0.246 0.000 0.856 118 R HN 0.527 nan 8.270 nan 0.000 0.436 119 W N 0.625 121.990 121.300 0.107 0.000 2.335 119 W HA -0.207 4.454 4.660 0.002 0.000 0.311 119 W C 1.665 177.977 176.519 -0.346 0.000 1.213 119 W CA 1.487 58.787 57.345 -0.074 0.000 1.274 119 W CB -0.148 29.284 29.460 -0.047 0.000 1.148 119 W HN -0.072 nan 8.180 nan 0.000 0.498 120 V N 0.804 120.752 119.914 0.057 0.000 2.453 120 V HA -0.198 3.923 4.120 0.002 0.000 0.247 120 V C 2.669 178.811 176.094 0.080 0.000 1.048 120 V CA 1.923 64.241 62.300 0.030 0.000 1.049 120 V CB -1.547 30.346 31.823 0.116 0.000 0.672 120 V HN 0.345 nan 8.190 nan 0.000 0.457 121 G N 0.621 109.483 108.800 0.103 0.000 2.606 121 G HA2 -0.350 3.611 3.960 0.002 0.000 0.223 121 G HA3 -0.350 3.611 3.960 0.002 0.000 0.223 121 G C 1.331 176.336 174.900 0.175 0.000 1.106 121 G CA 1.825 47.010 45.100 0.141 0.000 0.745 121 G HN 0.726 nan 8.290 nan 0.000 0.597 122 F N -3.306 116.677 119.950 0.055 0.000 2.680 122 F HA 0.425 4.953 4.527 0.002 0.000 0.290 122 F C 1.995 177.785 175.800 -0.017 0.000 1.114 122 F CA -0.676 57.316 58.000 -0.012 0.000 1.333 122 F CB -0.451 38.484 39.000 -0.109 0.000 1.091 122 F HN 0.059 nan 8.300 nan 0.000 0.606 123 W N 1.192 121.998 121.300 -0.822 0.000 2.325 123 W HA -0.189 4.472 4.660 0.002 0.000 0.299 123 W C 1.167 177.455 176.519 -0.386 0.000 1.215 123 W CA 2.229 59.110 57.345 -0.774 0.000 1.244 123 W CB -0.403 28.532 29.460 -0.875 0.000 1.140 123 W HN 0.065 nan 8.180 nan 0.000 0.523 124 F N -0.222 119.767 119.950 0.065 0.000 2.661 124 F HA -0.016 4.512 4.527 0.002 0.000 0.298 124 F C 1.151 176.898 175.800 -0.088 0.000 1.137 124 F CA 1.002 58.998 58.000 -0.007 0.000 1.454 124 F CB -0.596 38.475 39.000 0.119 0.000 1.103 124 F HN -0.309 nan 8.300 nan 0.000 0.577 125 D N 0.689 121.137 120.400 0.080 0.000 2.411 125 D HA 0.001 4.642 4.640 0.002 0.000 0.225 125 D C 1.239 177.525 176.300 -0.023 0.000 1.156 125 D CA 0.173 54.200 54.000 0.046 0.000 0.874 125 D CB 1.027 41.876 40.800 0.081 0.000 1.034 125 D HN 0.072 nan 8.370 nan 0.000 0.502 126 E N 3.094 123.262 120.200 -0.053 0.000 2.160 126 E HA -0.197 4.154 4.350 0.002 0.000 0.195 126 E C 1.292 177.899 176.600 0.011 0.000 0.991 126 E CA 1.387 57.749 56.400 -0.064 0.000 0.810 126 E CB 0.203 29.870 29.700 -0.055 0.000 0.742 126 E HN 0.618 nan 8.360 nan 0.000 0.466 127 E N -0.122 120.078 120.200 -0.000 0.000 2.072 127 E HA -0.157 4.194 4.350 0.002 0.000 0.191 127 E C 1.912 178.495 176.600 -0.029 0.000 0.985 127 E CA 1.117 57.508 56.400 -0.015 0.000 0.801 127 E CB 0.005 29.693 29.700 -0.019 0.000 0.750 127 E HN 0.196 nan 8.360 nan 0.000 0.452 128 K N 0.362 120.757 120.400 -0.009 0.000 2.209 128 K HA -0.138 4.183 4.320 0.002 0.000 0.204 128 K C 2.192 178.761 176.600 -0.052 0.000 1.048 128 K CA 0.706 56.968 56.287 -0.040 0.000 0.940 128 K CB -0.069 32.459 32.500 0.046 0.000 0.729 128 K HN -0.011 nan 8.250 nan 0.000 0.451 129 R N 0.876 121.408 120.500 0.054 0.000 2.073 129 R HA -0.086 4.255 4.340 0.002 0.000 0.229 129 R C 2.288 178.633 176.300 0.075 0.000 1.120 129 R CA 0.740 56.896 56.100 0.093 0.000 0.967 129 R CB -0.140 30.126 30.300 -0.056 0.000 0.862 129 R HN 0.066 nan 8.270 nan 0.000 0.436 130 L N 0.583 121.804 121.223 -0.003 0.000 2.017 130 L HA -0.142 4.199 4.340 0.002 0.000 0.208 130 L C 2.067 178.839 176.870 -0.164 0.000 1.073 130 L CA 1.516 56.190 54.840 -0.278 0.000 0.745 130 L CB -0.480 41.386 42.059 -0.321 0.000 0.894 130 L HN -0.030 nan 8.230 nan 0.000 0.432 131 V N 0.199 120.037 119.914 -0.127 0.000 2.278 131 V HA -0.390 3.731 4.120 0.002 0.000 0.251 131 V C 2.790 178.827 176.094 -0.095 0.000 1.062 131 V CA 1.903 64.134 62.300 -0.116 0.000 1.038 131 V CB -1.485 30.248 31.823 -0.151 0.000 0.646 131 V HN 0.643 nan 8.190 nan 0.000 0.447 132 A N -0.189 122.532 122.820 -0.165 0.000 1.877 132 A HA -0.117 4.205 4.320 0.002 0.000 0.216 132 A C 2.452 180.076 177.584 0.067 0.000 1.186 132 A CA 2.178 54.156 52.037 -0.099 0.000 0.620 132 A CB -0.917 17.936 19.000 -0.246 0.000 0.822 132 A HN 0.609 nan 8.150 nan 0.000 0.443 133 A N -0.256 122.551 122.820 -0.023 0.000 1.940 133 A HA -0.202 4.119 4.320 0.002 0.000 0.219 133 A C 2.260 179.888 177.584 0.074 0.000 1.176 133 A CA 1.649 53.681 52.037 -0.008 0.000 0.631 133 A CB -0.489 18.493 19.000 -0.030 0.000 0.814 133 A HN 0.567 nan 8.150 nan 0.000 0.446 134 R N -1.906 118.612 120.500 0.031 0.000 2.075 134 R HA -0.136 4.206 4.340 0.002 0.000 0.232 134 R C 2.262 178.626 176.300 0.107 0.000 1.126 134 R CA 1.570 57.694 56.100 0.039 0.000 0.963 134 R CB -0.539 29.759 30.300 -0.003 0.000 0.858 134 R HN 0.810 nan 8.270 nan 0.000 0.435 135 H N 0.194 119.322 119.070 0.096 0.000 2.353 135 H HA -0.084 4.473 4.556 0.002 0.000 0.300 135 H C 1.710 177.164 175.328 0.211 0.000 1.090 135 H CA 1.724 57.846 56.048 0.124 0.000 1.327 135 H CB -0.252 29.571 29.762 0.101 0.000 1.383 135 H HN 0.111 nan 8.280 nan 0.000 0.508 136 F N 0.320 120.281 119.950 0.017 0.000 2.126 136 F HA -0.270 4.259 4.527 0.002 0.000 0.299 136 F C 2.619 178.412 175.800 -0.012 0.000 1.096 136 F CA 1.007 59.023 58.000 0.026 0.000 1.255 136 F CB -0.026 39.057 39.000 0.138 0.000 0.997 136 F HN 0.269 nan 8.300 nan 0.000 0.479 137 Q N 0.387 120.297 119.800 0.184 0.000 2.084 137 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 137 Q C 2.227 178.232 176.000 0.007 0.000 0.978 137 Q CA 1.412 57.266 55.803 0.084 0.000 0.844 137 Q CB -0.577 28.197 28.738 0.060 0.000 0.898 137 Q HN 0.473 nan 8.270 nan 0.000 0.426 138 R N 0.363 120.837 120.500 -0.042 0.000 2.091 138 R HA -0.090 4.251 4.340 0.002 0.000 0.238 138 R C 2.283 178.529 176.300 -0.089 0.000 1.136 138 R CA 1.280 57.334 56.100 -0.077 0.000 0.959 138 R CB -0.496 29.744 30.300 -0.100 0.000 0.856 138 R HN 0.222 nan 8.270 nan 0.000 0.437 139 A N 1.748 124.472 122.820 -0.160 0.000 1.877 139 A HA -0.214 4.107 4.320 0.002 0.000 0.216 139 A C 2.207 179.847 177.584 0.094 0.000 1.186 139 A CA 1.561 53.581 52.037 -0.029 0.000 0.620 139 A CB -0.564 18.352 19.000 -0.141 0.000 0.822 139 A HN 0.327 nan 8.150 nan 0.000 0.443 140 R N -0.184 120.354 120.500 0.063 0.000 2.091 140 R HA -0.094 4.247 4.340 0.002 0.000 0.238 140 R C 1.934 178.220 176.300 -0.024 0.000 1.136 140 R CA 1.759 57.889 56.100 0.050 0.000 0.959 140 R CB -0.510 29.837 30.300 0.078 0.000 0.856 140 R HN 0.482 nan 8.270 nan 0.000 0.437 141 L N 0.928 122.128 121.223 -0.039 0.000 2.083 141 L HA -0.157 4.184 4.340 0.002 0.000 0.209 141 L C 2.897 179.721 176.870 -0.077 0.000 1.083 141 L CA 1.488 56.282 54.840 -0.077 0.000 0.752 141 L CB -0.552 41.466 42.059 -0.067 0.000 0.899 141 L HN 0.415 nan 8.230 nan 0.000 0.433 142 E N 0.268 120.439 120.200 -0.049 0.000 2.150 142 E HA -0.201 4.150 4.350 0.002 0.000 0.193 142 E C 2.263 178.827 176.600 -0.059 0.000 0.985 142 E CA 0.868 57.243 56.400 -0.041 0.000 0.814 142 E CB 0.175 29.863 29.700 -0.019 0.000 0.752 142 E HN 0.300 nan 8.360 nan 0.000 0.466 143 R N 0.401 120.834 120.500 -0.111 0.000 2.075 143 R HA -0.048 4.293 4.340 0.002 0.000 0.232 143 R C 2.572 178.845 176.300 -0.045 0.000 1.126 143 R CA 0.774 56.780 56.100 -0.155 0.000 0.963 143 R CB -0.877 29.253 30.300 -0.282 0.000 0.858 143 R HN 0.319 nan 8.270 nan 0.000 0.435 144 I N 0.466 120.978 120.570 -0.097 0.000 2.127 144 I HA -0.316 3.855 4.170 0.002 0.000 0.241 144 I C 2.867 178.898 176.117 -0.143 0.000 1.075 144 I CA 1.462 62.637 61.300 -0.209 0.000 1.334 144 I CB -0.367 37.382 38.000 -0.419 0.000 1.040 144 I HN 0.146 nan 8.210 nan 0.000 0.405 145 R N 0.185 120.627 120.500 -0.097 0.000 2.080 145 R HA -0.286 4.055 4.340 0.002 0.000 0.236 145 R C 2.526 178.866 176.300 0.066 0.000 1.137 145 R CA 2.256 58.342 56.100 -0.023 0.000 0.943 145 R CB -0.506 29.782 30.300 -0.019 0.000 0.846 145 R HN 0.393 nan 8.270 nan 0.000 0.431 146 H N 0.036 119.093 119.070 -0.022 0.000 2.265 146 H HA -0.073 4.484 4.556 0.002 0.000 0.295 146 H C 2.054 177.411 175.328 0.048 0.000 1.084 146 H CA 2.744 58.787 56.048 -0.009 0.000 1.261 146 H CB -0.355 29.369 29.762 -0.063 0.000 1.360 146 H HN 0.160 nan 8.280 nan 0.000 0.487 147 S N -0.920 114.782 115.700 0.004 0.000 2.387 147 S HA -0.113 4.358 4.470 0.002 0.000 0.226 147 S C 1.770 176.457 174.600 0.145 0.000 1.026 147 S CA 1.031 59.231 58.200 0.001 0.000 0.972 147 S CB -0.297 62.975 63.200 0.121 0.000 0.814 147 S HN 0.529 nan 8.310 nan 0.000 0.477 148 W N 1.432 122.709 121.300 -0.037 0.000 2.476 148 W HA 0.264 4.926 4.660 0.002 0.000 0.281 148 W C 1.782 178.323 176.519 0.035 0.000 1.230 148 W CA 0.083 57.471 57.345 0.072 0.000 1.287 148 W CB -0.561 28.970 29.460 0.119 0.000 1.108 148 W HN 0.224 nan 8.180 nan 0.000 0.567 149 L N -1.184 120.159 121.223 0.199 0.000 2.864 149 L HA 0.073 4.414 4.340 0.002 0.000 0.177 149 L C 2.265 179.145 176.870 0.016 0.000 1.341 149 L CA 0.220 55.116 54.840 0.094 0.000 0.892 149 L CB -1.021 41.082 42.059 0.074 0.000 1.290 149 L HN -0.219 nan 8.230 nan 0.000 0.545 150 E N 0.302 120.493 120.200 -0.014 0.000 2.068 150 E HA -0.254 4.097 4.350 0.002 0.000 0.207 150 E C 0.574 177.108 176.600 -0.111 0.000 1.032 150 E CA 1.304 57.680 56.400 -0.040 0.000 0.839 150 E CB -0.283 29.427 29.700 0.016 0.000 0.758 150 E HN 0.398 nan 8.360 nan 0.000 0.457 151 D N -0.325 119.911 120.400 -0.274 0.000 2.256 151 D HA 0.043 4.684 4.640 0.002 0.000 0.250 151 D C 0.310 176.532 176.300 -0.130 0.000 1.093 151 D CA 0.006 53.850 54.000 -0.259 0.000 0.882 151 D CB 1.235 41.754 40.800 -0.468 0.000 1.185 151 D HN -0.093 nan 8.370 nan 0.000 0.437 152 R N 2.507 122.958 120.500 -0.083 0.000 2.397 152 R HA 0.119 4.461 4.340 0.002 0.000 0.241 152 R C 1.808 178.082 176.300 -0.043 0.000 0.914 152 R CA -0.066 56.007 56.100 -0.045 0.000 1.071 152 R CB 0.381 30.663 30.300 -0.029 0.000 1.116 152 R HN 0.336 nan 8.270 nan 0.000 0.524 153 V N 1.031 120.907 119.914 -0.062 0.000 2.250 153 V HA -0.324 3.797 4.120 0.002 0.000 0.250 153 V C 1.985 178.041 176.094 -0.062 0.000 1.060 153 V CA 1.636 63.898 62.300 -0.062 0.000 1.030 153 V CB -0.424 31.353 31.823 -0.077 0.000 0.643 153 V HN 0.254 nan 8.190 nan 0.000 0.445 154 L N -0.478 120.696 121.223 -0.082 0.000 1.994 154 L HA -0.118 4.223 4.340 0.002 0.000 0.208 154 L C 2.619 179.505 176.870 0.027 0.000 1.071 154 L CA 1.759 56.543 54.840 -0.093 0.000 0.745 154 L CB -1.137 40.805 42.059 -0.194 0.000 0.892 154 L HN 0.245 nan 8.230 nan 0.000 0.431 155 R N -0.065 120.463 120.500 0.047 0.000 2.143 155 R HA -0.236 4.105 4.340 0.002 0.000 0.239 155 R C 1.857 178.170 176.300 0.021 0.000 1.126 155 R CA 2.068 58.194 56.100 0.044 0.000 0.927 155 R CB -1.062 29.246 30.300 0.014 0.000 0.860 155 R HN 0.431 nan 8.270 nan 0.000 0.433 156 D N 0.315 120.715 120.400 0.000 0.000 2.172 156 D HA -0.168 4.473 4.640 0.002 0.000 0.196 156 D C 1.544 177.843 176.300 -0.001 0.000 0.999 156 D CA 1.597 55.594 54.000 -0.005 0.000 0.856 156 D CB -0.321 40.470 40.800 -0.015 0.000 0.934 156 D HN 0.341 nan 8.370 nan 0.000 0.453 157 A N -0.514 122.306 122.820 -0.001 0.000 2.239 157 A HA 0.365 4.686 4.320 0.002 0.000 0.209 157 A C 1.745 179.347 177.584 0.030 0.000 1.171 157 A CA 1.227 53.265 52.037 0.001 0.000 0.768 157 A CB -0.295 18.690 19.000 -0.025 0.000 0.790 157 A HN 0.325 nan 8.150 nan 0.000 0.478 158 G N -2.413 106.414 108.800 0.044 0.000 2.148 158 G HA2 -0.212 3.749 3.960 0.002 0.000 0.203 158 G HA3 -0.212 3.749 3.960 0.002 0.000 0.203 158 G C -0.022 174.930 174.900 0.087 0.000 0.993 158 G CA -0.027 45.102 45.100 0.049 0.000 0.661 158 G HN 0.563 nan 8.290 nan 0.000 0.518 159 F N 2.505 122.401 119.950 -0.091 0.000 2.619 159 F HA 0.594 5.122 4.527 0.002 0.000 0.350 159 F C 1.005 176.734 175.800 -0.118 0.000 1.259 159 F CA -0.777 57.139 58.000 -0.139 0.000 1.204 159 F CB 0.024 38.888 39.000 -0.227 0.000 1.556 159 F HN 0.366 nan 8.300 nan 0.000 0.650 160 A N 5.808 128.442 122.820 -0.309 0.000 3.078 160 A HA 0.434 4.755 4.320 0.002 0.000 0.279 160 A C -0.346 177.023 177.584 -0.359 0.000 1.594 160 A CA -0.323 51.566 52.037 -0.246 0.000 1.301 160 A CB -0.496 18.423 19.000 -0.135 0.000 1.162 160 A HN 0.420 nan 8.150 nan 0.000 0.585 161 V N 1.967 121.608 119.914 -0.456 0.000 2.546 161 V HA 0.161 4.282 4.120 0.002 0.000 0.284 161 V C 0.159 176.165 176.094 -0.147 0.000 1.050 161 V CA -0.659 61.404 62.300 -0.395 0.000 0.981 161 V CB 1.320 32.872 31.823 -0.452 0.000 0.990 161 V HN 0.743 nan 8.190 nan 0.000 0.474 162 D N 5.554 125.894 120.400 -0.101 0.000 2.389 162 D HA 0.058 4.699 4.640 0.002 0.000 0.278 162 D C 1.114 177.408 176.300 -0.010 0.000 1.398 162 D CA 0.759 54.731 54.000 -0.046 0.000 1.090 162 D CB 1.087 41.866 40.800 -0.036 0.000 1.108 162 D HN 0.732 nan 8.370 nan 0.000 0.532 163 A N 3.427 126.244 122.820 -0.006 0.000 1.986 163 A HA -0.208 4.114 4.320 0.002 0.000 0.220 163 A C 2.145 179.736 177.584 0.010 0.000 1.171 163 A CA 1.873 53.920 52.037 0.018 0.000 0.640 163 A CB -0.292 18.715 19.000 0.012 0.000 0.811 163 A HN 0.588 nan 8.150 nan 0.000 0.451 164 T N -0.028 114.525 114.554 -0.001 0.000 2.770 164 T HA 0.112 4.464 4.350 0.002 0.000 0.258 164 T C 2.297 176.992 174.700 -0.009 0.000 1.039 164 T CA 1.316 63.413 62.100 -0.006 0.000 1.143 164 T CB -0.510 68.353 68.868 -0.008 0.000 0.866 164 T HN 0.596 nan 8.240 nan 0.000 0.428 165 A N 1.247 124.061 122.820 -0.009 0.000 1.978 165 A HA -0.051 4.270 4.320 0.002 0.000 0.220 165 A C 2.258 179.829 177.584 -0.020 0.000 1.170 165 A CA 1.399 53.429 52.037 -0.013 0.000 0.636 165 A CB -0.817 18.177 19.000 -0.010 0.000 0.810 165 A HN 0.423 nan 8.150 nan 0.000 0.448 166 L N -0.550 120.668 121.223 -0.008 0.000 2.005 166 L HA 0.017 4.358 4.340 0.002 0.000 0.207 166 L C 2.724 179.556 176.870 -0.063 0.000 1.072 166 L CA 2.086 56.907 54.840 -0.031 0.000 0.744 166 L CB -0.643 41.442 42.059 0.043 0.000 0.895 166 L HN 0.309 nan 8.230 nan 0.000 0.433 167 A N -0.869 121.930 122.820 -0.034 0.000 1.917 167 A HA -0.190 4.131 4.320 0.002 0.000 0.219 167 A C 2.259 179.818 177.584 -0.042 0.000 1.182 167 A CA 2.174 54.189 52.037 -0.038 0.000 0.633 167 A CB -1.240 17.749 19.000 -0.018 0.000 0.819 167 A HN 0.348 nan 8.150 nan 0.000 0.448 168 V N -0.225 119.668 119.914 -0.035 0.000 2.295 168 V HA -0.276 3.845 4.120 0.002 0.000 0.246 168 V C 3.077 179.144 176.094 -0.046 0.000 1.049 168 V CA 2.028 64.308 62.300 -0.033 0.000 1.024 168 V CB -1.326 30.483 31.823 -0.024 0.000 0.648 168 V HN 0.648 nan 8.190 nan 0.000 0.447 169 A N -0.261 122.523 122.820 -0.060 0.000 1.892 169 A HA -0.203 4.118 4.320 0.002 0.000 0.218 169 A C 2.414 179.940 177.584 -0.096 0.000 1.188 169 A CA 2.401 54.390 52.037 -0.080 0.000 0.631 169 A CB -0.838 18.098 19.000 -0.107 0.000 0.822 169 A HN 0.328 nan 8.150 nan 0.000 0.447 170 V N -0.087 119.758 119.914 -0.115 0.000 2.261 170 V HA -0.284 3.837 4.120 0.002 0.000 0.246 170 V C 2.576 178.626 176.094 -0.074 0.000 1.047 170 V CA 2.381 64.612 62.300 -0.115 0.000 1.015 170 V CB -0.746 30.999 31.823 -0.129 0.000 0.642 170 V HN 0.755 nan 8.190 nan 0.000 0.446 171 E N -0.154 120.011 120.200 -0.057 0.000 2.058 171 E HA -0.294 4.057 4.350 0.002 0.000 0.194 171 E C 1.900 178.478 176.600 -0.036 0.000 0.997 171 E CA 1.833 58.209 56.400 -0.040 0.000 0.801 171 E CB -0.097 29.584 29.700 -0.031 0.000 0.746 171 E HN 0.617 nan 8.360 nan 0.000 0.450 172 D N -0.188 120.190 120.400 -0.037 0.000 2.084 172 D HA -0.119 4.522 4.640 0.002 0.000 0.194 172 D C 2.162 178.444 176.300 -0.031 0.000 0.990 172 D CA 1.524 55.506 54.000 -0.030 0.000 0.826 172 D CB -0.365 40.418 40.800 -0.029 0.000 0.971 172 D HN 0.078 nan 8.370 nan 0.000 0.453 173 S N 0.679 116.354 115.700 -0.043 0.000 2.356 173 S HA -0.156 4.315 4.470 0.002 0.000 0.223 173 S C 2.157 176.737 174.600 -0.033 0.000 1.032 173 S CA 1.154 59.330 58.200 -0.041 0.000 1.005 173 S CB -0.484 62.681 63.200 -0.059 0.000 0.867 173 S HN 0.375 nan 8.310 nan 0.000 0.449 174 A N 2.254 125.051 122.820 -0.039 0.000 1.892 174 A HA -0.207 4.114 4.320 0.002 0.000 0.218 174 A C 2.223 179.794 177.584 -0.022 0.000 1.188 174 A CA 1.753 53.772 52.037 -0.031 0.000 0.631 174 A CB -0.615 18.365 19.000 -0.033 0.000 0.822 174 A HN 0.418 nan 8.150 nan 0.000 0.447 175 R N -0.949 119.539 120.500 -0.021 0.000 2.081 175 R HA -0.089 4.252 4.340 0.002 0.000 0.235 175 R C 2.525 178.817 176.300 -0.013 0.000 1.131 175 R CA 1.254 57.344 56.100 -0.016 0.000 0.960 175 R CB -0.448 29.843 30.300 -0.015 0.000 0.856 175 R HN 0.541 nan 8.270 nan 0.000 0.436 176 A N 0.955 123.768 122.820 -0.012 0.000 1.930 176 A HA -0.121 4.200 4.320 0.002 0.000 0.217 176 A C 2.151 179.734 177.584 -0.000 0.000 1.175 176 A CA 1.094 53.129 52.037 -0.003 0.000 0.627 176 A CB -0.456 18.542 19.000 -0.002 0.000 0.815 176 A HN 0.177 nan 8.150 nan 0.000 0.443 177 L N -0.434 120.785 121.223 -0.007 0.000 2.046 177 L HA -0.180 4.161 4.340 0.002 0.000 0.208 177 L C 2.621 179.484 176.870 -0.012 0.000 1.077 177 L CA 1.352 56.189 54.840 -0.006 0.000 0.747 177 L CB -0.508 41.546 42.059 -0.009 0.000 0.896 177 L HN 0.353 nan 8.230 nan 0.000 0.432 178 E N 0.079 120.271 120.200 -0.015 0.000 2.110 178 E HA -0.249 4.102 4.350 0.002 0.000 0.193 178 E C 2.141 178.727 176.600 -0.023 0.000 0.988 178 E CA 1.174 57.562 56.400 -0.019 0.000 0.804 178 E CB -0.223 29.467 29.700 -0.016 0.000 0.745 178 E HN 0.625 nan 8.360 nan 0.000 0.458 179 Q N 0.363 120.152 119.800 -0.018 0.000 2.369 179 Q HA 0.070 4.412 4.340 0.002 0.000 0.206 179 Q C 0.653 176.636 176.000 -0.029 0.000 0.963 179 Q CA 0.394 56.184 55.803 -0.022 0.000 0.894 179 Q CB 0.062 28.792 28.738 -0.013 0.000 0.965 179 Q HN 0.076 nan 8.270 nan 0.000 0.475 180 A N 1.807 124.618 122.820 -0.014 0.000 2.477 180 A HA 0.165 4.486 4.320 0.002 0.000 0.246 180 A C -1.758 175.784 177.584 -0.070 0.000 1.078 180 A CA -1.114 50.917 52.037 -0.009 0.000 0.770 180 A CB 0.162 19.200 19.000 0.063 0.000 1.011 180 A HN 0.028 nan 8.150 nan 0.000 0.494 181 P HA 0.097 nan 4.420 nan 0.000 0.245 181 P C -0.521 176.711 177.300 -0.113 0.000 1.203 181 P CA 0.611 63.619 63.100 -0.154 0.000 0.792 181 P CB 0.213 31.776 31.700 -0.229 0.000 0.997 182 N N -2.976 115.681 118.700 -0.072 0.000 3.243 182 N HA 0.109 4.850 4.740 0.002 0.000 0.280 182 N C 0.452 175.950 175.510 -0.020 0.000 1.545 182 N CA -0.822 52.209 53.050 -0.031 0.000 0.854 182 N CB -0.190 38.322 38.487 0.042 0.000 1.612 182 N HN -0.298 nan 8.380 nan 0.000 0.577 183 H N -0.264 118.815 119.070 0.015 0.000 2.319 183 H HA -0.079 4.478 4.556 0.002 0.000 0.297 183 H C 0.872 176.220 175.328 0.033 0.000 1.097 183 H CA 2.545 58.598 56.048 0.009 0.000 1.285 183 H CB 0.126 29.877 29.762 -0.019 0.000 1.368 183 H HN 0.649 nan 8.280 nan 0.000 0.495 184 E N -0.258 120.049 120.200 0.180 0.000 2.023 184 E HA -0.240 4.111 4.350 0.002 0.000 0.196 184 E C 2.065 178.694 176.600 0.048 0.000 1.003 184 E CA 1.626 58.087 56.400 0.102 0.000 0.809 184 E CB -0.251 29.513 29.700 0.106 0.000 0.755 184 E HN 0.648 nan 8.360 nan 0.000 0.449 185 H N 0.254 119.329 119.070 0.008 0.000 2.387 185 H HA -0.095 4.462 4.556 0.002 0.000 0.299 185 H C 1.962 177.282 175.328 -0.012 0.000 1.090 185 H CA 1.069 57.114 56.048 -0.004 0.000 1.332 185 H CB -0.220 29.535 29.762 -0.012 0.000 1.386 185 H HN 0.032 nan 8.280 nan 0.000 0.516 186 L N 0.130 121.410 121.223 0.095 0.000 2.012 186 L HA -0.176 4.166 4.340 0.002 0.000 0.210 186 L C 2.067 178.949 176.870 0.021 0.000 1.073 186 L CA 1.459 56.316 54.840 0.028 0.000 0.748 186 L CB -0.661 41.380 42.059 -0.030 0.000 0.891 186 L HN 0.262 nan 8.230 nan 0.000 0.431 187 L N -1.516 119.721 121.223 0.023 0.000 2.012 187 L HA -0.268 4.073 4.340 0.002 0.000 0.210 187 L C 2.369 179.234 176.870 -0.010 0.000 1.073 187 L CA 1.920 56.761 54.840 0.001 0.000 0.748 187 L CB -0.886 41.170 42.059 -0.004 0.000 0.891 187 L HN 0.315 nan 8.230 nan 0.000 0.431 188 T N -0.909 113.630 114.554 -0.026 0.000 2.597 188 T HA -0.242 4.109 4.350 0.002 0.000 0.267 188 T C 1.783 176.473 174.700 -0.016 0.000 1.053 188 T CA 1.599 63.676 62.100 -0.038 0.000 1.165 188 T CB -0.230 68.580 68.868 -0.096 0.000 0.863 188 T HN 0.271 nan 8.240 nan 0.000 0.427 189 E N 0.630 120.827 120.200 -0.006 0.000 2.110 189 E HA -0.109 4.242 4.350 0.002 0.000 0.193 189 E C 2.302 178.898 176.600 -0.007 0.000 0.988 189 E CA 0.656 57.056 56.400 -0.001 0.000 0.804 189 E CB -0.358 29.347 29.700 0.009 0.000 0.745 189 E HN 0.527 nan 8.360 nan 0.000 0.458 190 E N 0.760 120.959 120.200 -0.001 0.000 2.051 190 E HA -0.154 4.197 4.350 0.002 0.000 0.192 190 E C 1.879 178.477 176.600 -0.004 0.000 0.991 190 E CA 1.199 57.599 56.400 0.000 0.000 0.799 190 E CB 0.022 29.730 29.700 0.013 0.000 0.748 190 E HN 0.128 nan 8.360 nan 0.000 0.449 191 A N 1.842 124.666 122.820 0.007 0.000 1.898 191 A HA -0.165 4.156 4.320 0.002 0.000 0.216 191 A C 2.325 179.916 177.584 0.013 0.000 1.181 191 A CA 1.571 53.623 52.037 0.024 0.000 0.620 191 A CB -0.630 18.394 19.000 0.040 0.000 0.819 191 A HN 0.264 nan 8.150 nan 0.000 0.442 192 R N -0.613 119.890 120.500 0.004 0.000 2.127 192 R HA -0.162 4.179 4.340 0.002 0.000 0.238 192 R C 1.980 178.262 176.300 -0.030 0.000 1.134 192 R CA 1.779 57.879 56.100 0.001 0.000 0.975 192 R CB -0.412 29.887 30.300 -0.001 0.000 0.865 192 R HN 0.452 nan 8.270 nan 0.000 0.447 193 L N 0.468 121.659 121.223 -0.054 0.000 2.056 193 L HA -0.053 4.288 4.340 0.002 0.000 0.207 193 L C 2.054 178.824 176.870 -0.166 0.000 1.078 193 L CA 1.809 56.589 54.840 -0.099 0.000 0.749 193 L CB -0.498 41.500 42.059 -0.101 0.000 0.901 193 L HN 0.040 nan 8.230 nan 0.000 0.433 194 S N -0.421 115.171 115.700 -0.180 0.000 2.368 194 S HA -0.233 4.239 4.470 0.002 0.000 0.225 194 S C 1.968 176.245 174.600 -0.538 0.000 1.030 194 S CA 1.596 59.560 58.200 -0.392 0.000 0.999 194 S CB -0.275 62.755 63.200 -0.282 0.000 0.844 194 S HN 0.474 nan 8.310 nan 0.000 0.459 195 K N 1.375 121.694 120.400 -0.135 0.000 2.032 195 K HA -0.181 4.140 4.320 0.002 0.000 0.209 195 K C 2.294 178.939 176.600 0.075 0.000 1.048 195 K CA 1.579 57.941 56.287 0.125 0.000 0.927 195 K CB -0.142 32.457 32.500 0.164 0.000 0.712 195 K HN 0.368 nan 8.250 nan 0.000 0.441 196 R N 0.544 121.031 120.500 -0.021 0.000 2.148 196 R HA -0.039 4.303 4.340 0.002 0.000 0.223 196 R C 2.040 178.317 176.300 -0.038 0.000 1.088 196 R CA 1.121 57.217 56.100 -0.006 0.000 0.985 196 R CB -0.406 29.879 30.300 -0.025 0.000 0.880 196 R HN 0.181 nan 8.270 nan 0.000 0.451 197 L N 0.094 121.229 121.223 -0.147 0.000 2.093 197 L HA -0.078 4.263 4.340 0.002 0.000 0.208 197 L C 2.031 178.942 176.870 0.069 0.000 1.085 197 L CA 0.969 55.746 54.840 -0.105 0.000 0.755 197 L CB -0.494 41.408 42.059 -0.261 0.000 0.904 197 L HN 0.089 nan 8.230 nan 0.000 0.435 198 F N 0.613 120.620 119.950 0.095 0.000 2.069 198 F HA -0.238 4.290 4.527 0.002 0.000 0.298 198 F C 2.663 178.352 175.800 -0.184 0.000 1.113 198 F CA 1.369 59.354 58.000 -0.025 0.000 1.214 198 F CB -0.811 38.318 39.000 0.215 0.000 0.978 198 F HN -0.028 nan 8.300 nan 0.000 0.474 199 K N 0.561 121.078 120.400 0.195 0.000 2.032 199 K HA -0.177 4.144 4.320 0.002 0.000 0.209 199 K C 2.139 178.732 176.600 -0.011 0.000 1.048 199 K CA 1.349 57.693 56.287 0.095 0.000 0.927 199 K CB -0.464 32.111 32.500 0.125 0.000 0.712 199 K HN 0.242 nan 8.250 nan 0.000 0.441 200 L N 0.310 121.549 121.223 0.026 0.000 2.079 200 L HA -0.202 4.139 4.340 0.002 0.000 0.210 200 L C 2.558 179.385 176.870 -0.072 0.000 1.081 200 L CA 1.253 56.108 54.840 0.026 0.000 0.752 200 L CB -0.466 41.673 42.059 0.133 0.000 0.896 200 L HN 0.294 nan 8.230 nan 0.000 0.433 201 A N -0.148 122.604 122.820 -0.112 0.000 1.873 201 A HA -0.116 4.205 4.320 0.002 0.000 0.215 201 A C 2.557 179.712 177.584 -0.715 0.000 1.186 201 A CA 1.509 53.334 52.037 -0.353 0.000 0.616 201 A CB -0.701 18.059 19.000 -0.401 0.000 0.823 201 A HN 0.377 nan 8.150 nan 0.000 0.442 202 A N -0.444 121.815 122.820 -0.934 0.000 1.865 202 A HA -0.276 4.045 4.320 0.002 0.000 0.217 202 A C 2.137 179.656 177.584 -0.109 0.000 1.191 202 A CA 1.918 53.651 52.037 -0.508 0.000 0.623 202 A CB -0.734 18.171 19.000 -0.159 0.000 0.826 202 A HN 0.647 nan 8.150 nan 0.000 0.444 203 Q N -0.811 118.926 119.800 -0.105 0.000 2.084 203 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 203 Q C 2.359 178.294 176.000 -0.108 0.000 0.978 203 Q CA 1.329 57.097 55.803 -0.058 0.000 0.844 203 Q CB -0.426 28.283 28.738 -0.049 0.000 0.898 203 Q HN 0.692 nan 8.270 nan 0.000 0.426 204 A N 0.782 123.467 122.820 -0.225 0.000 2.024 204 A HA -0.167 4.155 4.320 0.002 0.000 0.220 204 A C 1.987 179.453 177.584 -0.196 0.000 1.164 204 A CA 1.842 53.671 52.037 -0.347 0.000 0.643 204 A CB -0.498 18.008 19.000 -0.824 0.000 0.806 204 A HN 0.496 nan 8.150 nan 0.000 0.451 205 T N -5.079 109.439 114.554 -0.060 0.000 3.084 205 T HA 0.368 4.719 4.350 0.002 0.000 0.270 205 T C 0.430 175.208 174.700 0.131 0.000 1.008 205 T CA 0.001 62.152 62.100 0.085 0.000 0.900 205 T CB -0.104 68.906 68.868 0.238 0.000 1.084 205 T HN 0.457 nan 8.240 nan 0.000 0.538 206 R N -0.028 120.523 120.500 0.086 0.000 3.264 206 R HA -0.223 4.118 4.340 0.002 0.000 0.251 206 R C 0.012 176.412 176.300 0.166 0.000 0.971 206 R CA 0.527 56.685 56.100 0.096 0.000 0.658 206 R CB -2.396 27.939 30.300 0.058 0.000 1.095 206 R HN 0.597 nan 8.270 nan 0.000 0.443 207 Y N -0.148 120.216 120.300 0.107 0.000 2.490 207 Y HA 0.124 4.675 4.550 0.002 0.000 0.285 207 Y C 1.628 177.620 175.900 0.154 0.000 1.117 207 Y CA 1.617 59.824 58.100 0.178 0.000 1.262 207 Y CB 0.678 39.337 38.460 0.332 0.000 1.043 207 Y HN 0.557 nan 8.280 nan 0.000 0.553 208 G N 0.865 109.788 108.800 0.206 0.000 2.615 208 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 208 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 208 G C -0.826 174.233 174.900 0.265 0.000 1.339 208 G CA -0.360 44.822 45.100 0.137 0.000 0.884 208 G HN 0.341 nan 8.290 nan 0.000 0.559 209 E N -0.539 119.773 120.200 0.187 0.000 2.529 209 E HA 0.336 4.688 4.350 0.002 0.000 0.259 209 E C -0.505 176.332 176.600 0.395 0.000 0.966 209 E CA 0.566 57.096 56.400 0.217 0.000 0.937 209 E CB 0.677 30.445 29.700 0.113 0.000 0.923 209 E HN 0.581 nan 8.360 nan 0.000 0.468 210 F N 2.777 122.874 119.950 0.244 0.000 2.556 210 F HA 0.423 4.952 4.527 0.002 0.000 0.314 210 F C -1.378 174.503 175.800 0.136 0.000 1.106 210 F CA -0.854 57.301 58.000 0.258 0.000 0.911 210 F CB 1.460 40.651 39.000 0.318 0.000 1.190 210 F HN 0.146 nan 8.300 nan 0.000 0.448 211 V N 5.613 125.023 119.914 -0.841 0.000 2.569 211 V HA 0.405 4.526 4.120 0.002 0.000 0.301 211 V C -0.464 174.990 176.094 -1.066 0.000 1.044 211 V CA -0.938 60.969 62.300 -0.656 0.000 0.874 211 V CB 1.509 33.157 31.823 -0.292 0.000 1.002 211 V HN 0.695 nan 8.190 nan 0.000 0.424 212 R N 3.785 123.808 120.500 -0.795 0.000 2.480 212 R HA 0.399 4.741 4.340 0.002 0.000 0.303 212 R C 0.132 176.254 176.300 -0.297 0.000 0.985 212 R CA 0.555 56.337 56.100 -0.530 0.000 1.051 212 R CB 0.287 30.439 30.300 -0.245 0.000 0.935 212 R HN 0.905 nan 8.270 nan 0.000 0.410 213 A N 5.618 128.288 122.820 -0.251 0.000 2.276 213 A HA 0.314 4.635 4.320 0.002 0.000 0.300 213 A C -0.473 177.067 177.584 -0.074 0.000 1.235 213 A CA -0.682 51.267 52.037 -0.146 0.000 0.867 213 A CB 0.305 19.222 19.000 -0.139 0.000 1.137 213 A HN 0.755 nan 8.150 nan 0.000 0.527 214 K N 1.905 122.280 120.400 -0.042 0.000 2.350 214 K HA 0.327 4.648 4.320 0.002 0.000 0.279 214 K C -0.273 176.324 176.600 -0.006 0.000 1.027 214 K CA -0.149 56.134 56.287 -0.006 0.000 0.969 214 K CB 0.436 32.940 32.500 0.006 0.000 0.954 214 K HN 0.722 nan 8.250 nan 0.000 0.474 215 R N 1.282 121.788 120.500 0.010 0.000 3.246 215 R HA -0.174 4.167 4.340 0.002 0.000 0.260 215 R C 0.582 176.884 176.300 0.002 0.000 1.034 215 R CA 0.225 56.332 56.100 0.012 0.000 0.691 215 R CB -2.562 27.744 30.300 0.010 0.000 1.186 215 R HN 1.195 nan 8.270 nan 0.000 0.416 216 G N -0.224 108.576 108.800 -0.001 0.000 2.212 216 G HA2 -0.411 3.551 3.960 0.002 0.000 0.267 216 G HA3 -0.411 3.551 3.960 0.002 0.000 0.267 216 G C 0.599 175.479 174.900 -0.034 0.000 1.002 216 G CA 0.963 46.053 45.100 -0.016 0.000 0.729 216 G HN 1.037 nan 8.290 nan 0.000 0.517 217 S N -0.845 114.832 115.700 -0.037 0.000 2.577 217 S HA 0.537 5.008 4.470 0.002 0.000 0.219 217 S C 1.164 175.727 174.600 -0.062 0.000 0.962 217 S CA 0.683 58.856 58.200 -0.045 0.000 0.921 217 S CB 0.691 63.869 63.200 -0.037 0.000 0.789 217 S HN 1.467 nan 8.310 nan 0.000 0.497 218 G N -0.331 108.423 108.800 -0.075 0.000 2.377 218 G HA2 0.525 4.486 3.960 0.002 0.000 0.299 218 G HA3 0.525 4.486 3.960 0.002 0.000 0.299 218 G C 0.642 175.484 174.900 -0.097 0.000 1.150 218 G CA -0.370 44.674 45.100 -0.094 0.000 0.847 218 G HN 0.342 nan 8.290 nan 0.000 0.501 219 G N 0.893 109.638 108.800 -0.091 0.000 2.833 219 G HA2 0.091 4.052 3.960 0.002 0.000 0.210 219 G HA3 0.091 4.052 3.960 0.002 0.000 0.210 219 G C 0.499 175.335 174.900 -0.107 0.000 1.139 219 G CA 0.090 45.132 45.100 -0.096 0.000 0.771 219 G HN 0.755 nan 8.290 nan 0.000 0.535 220 D N 0.749 121.101 120.400 -0.078 0.000 2.339 220 D HA 0.132 4.774 4.640 0.002 0.000 0.245 220 D C -1.843 174.393 176.300 -0.107 0.000 1.115 220 D CA -1.374 52.603 54.000 -0.038 0.000 0.917 220 D CB 2.102 42.948 40.800 0.077 0.000 1.192 220 D HN -0.060 nan 8.370 nan 0.000 0.428 221 P HA -0.111 nan 4.420 nan 0.000 0.218 221 P C 1.258 178.257 177.300 -0.503 0.000 1.149 221 P CA 1.701 64.537 63.100 -0.440 0.000 0.817 221 P CB 0.003 31.544 31.700 -0.265 0.000 0.785 222 A N -0.082 122.585 122.820 -0.255 0.000 1.873 222 A HA -0.207 4.114 4.320 0.002 0.000 0.215 222 A C 2.275 179.623 177.584 -0.393 0.000 1.186 222 A CA 1.633 53.289 52.037 -0.635 0.000 0.616 222 A CB -1.510 16.543 19.000 -1.579 0.000 0.823 222 A HN 0.094 nan 8.150 nan 0.000 0.442 223 N N -0.156 118.476 118.700 -0.113 0.000 2.104 223 N HA -0.157 4.584 4.740 0.002 0.000 0.190 223 N C 1.915 177.326 175.510 -0.166 0.000 1.024 223 N CA 1.403 54.405 53.050 -0.079 0.000 0.853 223 N CB -0.373 38.067 38.487 -0.078 0.000 1.008 223 N HN 0.510 nan 8.380 nan 0.000 0.424 224 R N -0.265 120.066 120.500 -0.282 0.000 2.073 224 R HA -0.062 4.279 4.340 0.002 0.000 0.234 224 R C 2.104 178.237 176.300 -0.278 0.000 1.134 224 R CA 1.046 56.955 56.100 -0.317 0.000 0.952 224 R CB -0.444 29.561 30.300 -0.492 0.000 0.850 224 R HN 0.187 nan 8.270 nan 0.000 0.433 225 F N 1.205 120.901 119.950 -0.425 0.000 2.146 225 F HA -0.090 4.439 4.527 0.002 0.000 0.298 225 F C 2.293 177.774 175.800 -0.532 0.000 1.096 225 F CA 0.788 58.264 58.000 -0.873 0.000 1.275 225 F CB -0.870 37.331 39.000 -1.331 0.000 1.008 225 F HN -0.064 nan 8.300 nan 0.000 0.480 226 L N -0.322 120.828 121.223 -0.121 0.000 2.042 226 L HA -0.254 4.087 4.340 0.002 0.000 0.210 226 L C 2.170 179.092 176.870 0.087 0.000 1.076 226 L CA 1.367 56.223 54.840 0.026 0.000 0.749 226 L CB -0.721 41.346 42.059 0.014 0.000 0.893 226 L HN 0.045 nan 8.230 nan 0.000 0.432 227 D N -1.241 119.192 120.400 0.055 0.000 2.104 227 D HA -0.239 4.402 4.640 0.002 0.000 0.194 227 D C 1.975 178.396 176.300 0.202 0.000 0.994 227 D CA 1.495 55.556 54.000 0.102 0.000 0.830 227 D CB -0.316 40.510 40.800 0.043 0.000 0.959 227 D HN 0.474 nan 8.370 nan 0.000 0.452 228 H N -0.100 119.030 119.070 0.100 0.000 2.326 228 H HA -0.057 4.500 4.556 0.002 0.000 0.301 228 H C 2.136 177.670 175.328 0.343 0.000 1.081 228 H CA 1.298 57.474 56.048 0.213 0.000 1.334 228 H CB -0.043 29.859 29.762 0.233 0.000 1.385 228 H HN 0.152 nan 8.280 nan 0.000 0.504 229 G N 0.678 109.726 108.800 0.412 0.000 2.446 229 G HA2 -0.311 3.650 3.960 0.002 0.000 0.217 229 G HA3 -0.311 3.650 3.960 0.002 0.000 0.217 229 G C 1.507 176.439 174.900 0.054 0.000 1.168 229 G CA 0.858 46.131 45.100 0.288 0.000 0.771 229 G HN 0.402 nan 8.290 nan 0.000 0.551 230 N N -0.301 118.402 118.700 0.006 0.000 2.166 230 N HA -0.125 4.616 4.740 0.002 0.000 0.186 230 N C 1.756 176.837 175.510 -0.715 0.000 1.019 230 N CA 1.072 53.925 53.050 -0.329 0.000 0.856 230 N CB -0.594 37.776 38.487 -0.194 0.000 0.993 230 N HN 0.503 nan 8.380 nan 0.000 0.426 231 Y N 1.706 121.841 120.300 -0.276 0.000 2.128 231 Y HA -0.138 4.413 4.550 0.002 0.000 0.284 231 Y C 2.030 177.915 175.900 -0.025 0.000 1.154 231 Y CA 1.476 59.560 58.100 -0.026 0.000 1.149 231 Y CB -0.373 38.204 38.460 0.195 0.000 0.976 231 Y HN -0.011 nan 8.280 nan 0.000 0.505 232 L N -0.276 120.981 121.223 0.057 0.000 2.083 232 L HA -0.209 4.132 4.340 0.002 0.000 0.209 232 L C 2.797 179.578 176.870 -0.149 0.000 1.083 232 L CA 1.097 55.899 54.840 -0.063 0.000 0.752 232 L CB -1.121 40.904 42.059 -0.057 0.000 0.899 232 L HN 0.337 nan 8.230 nan 0.000 0.433 233 A N -0.445 122.256 122.820 -0.198 0.000 1.898 233 A HA -0.211 4.110 4.320 0.002 0.000 0.216 233 A C 2.082 179.637 177.584 -0.048 0.000 1.181 233 A CA 1.254 53.202 52.037 -0.149 0.000 0.620 233 A CB -0.776 18.136 19.000 -0.147 0.000 0.819 233 A HN 0.326 nan 8.150 nan 0.000 0.442 234 Y N 0.347 120.657 120.300 0.017 0.000 2.102 234 Y HA -0.213 4.338 4.550 0.002 0.000 0.280 234 Y C 2.793 178.629 175.900 -0.107 0.000 1.178 234 Y CA 0.512 58.606 58.100 -0.009 0.000 1.146 234 Y CB -1.637 36.840 38.460 0.027 0.000 0.968 234 Y HN 0.289 nan 8.280 nan 0.000 0.504 235 G N -0.282 108.492 108.800 -0.043 0.000 2.469 235 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 235 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 235 G C 1.731 176.590 174.900 -0.068 0.000 1.150 235 G CA 1.160 46.186 45.100 -0.123 0.000 0.763 235 G HN 0.317 nan 8.290 nan 0.000 0.561 236 L N 1.062 122.260 121.223 -0.043 0.000 2.044 236 L HA 0.207 4.548 4.340 0.002 0.000 0.205 236 L C 3.269 180.151 176.870 0.020 0.000 1.075 236 L CA 1.728 56.558 54.840 -0.016 0.000 0.747 236 L CB -0.799 41.247 42.059 -0.021 0.000 0.903 236 L HN 0.270 nan 8.230 nan 0.000 0.435 237 A N -0.698 122.147 122.820 0.043 0.000 1.883 237 A HA -0.215 4.106 4.320 0.002 0.000 0.217 237 A C 2.460 180.047 177.584 0.005 0.000 1.186 237 A CA 1.953 54.019 52.037 0.047 0.000 0.624 237 A CB -1.076 17.984 19.000 0.101 0.000 0.822 237 A HN 0.432 nan 8.150 nan 0.000 0.444 238 A N -1.150 121.656 122.820 -0.025 0.000 1.940 238 A HA -0.115 4.206 4.320 0.002 0.000 0.219 238 A C 2.287 179.943 177.584 0.119 0.000 1.176 238 A CA 2.371 54.395 52.037 -0.022 0.000 0.631 238 A CB -1.246 17.727 19.000 -0.046 0.000 0.814 238 A HN 0.453 nan 8.150 nan 0.000 0.446 239 T N 0.072 114.693 114.554 0.113 0.000 2.777 239 T HA 0.029 4.380 4.350 0.002 0.000 0.266 239 T C 2.238 177.088 174.700 0.250 0.000 1.040 239 T CA 1.458 63.717 62.100 0.266 0.000 1.141 239 T CB -0.402 68.573 68.868 0.178 0.000 0.868 239 T HN 0.604 nan 8.240 nan 0.000 0.444 240 A N 1.861 124.740 122.820 0.097 0.000 1.902 240 A HA -0.133 4.188 4.320 0.002 0.000 0.217 240 A C 2.642 180.213 177.584 -0.022 0.000 1.181 240 A CA 2.291 54.334 52.037 0.010 0.000 0.623 240 A CB -1.273 17.713 19.000 -0.023 0.000 0.818 240 A HN 0.631 nan 8.150 nan 0.000 0.443 241 T N -4.205 110.356 114.554 0.013 0.000 2.777 241 T HA -0.219 4.132 4.350 0.002 0.000 0.266 241 T C 1.656 176.389 174.700 0.054 0.000 1.040 241 T CA 1.490 63.575 62.100 -0.025 0.000 1.141 241 T CB -0.584 68.284 68.868 0.000 0.000 0.868 241 T HN 0.649 nan 8.240 nan 0.000 0.444 242 W N 3.397 124.681 121.300 -0.027 0.000 2.318 242 W HA -0.198 4.463 4.660 0.002 0.000 0.313 242 W C 2.217 178.714 176.519 -0.036 0.000 1.221 242 W CA 2.135 59.465 57.345 -0.025 0.000 1.266 242 W CB -0.874 28.585 29.460 -0.002 0.000 1.150 242 W HN 0.229 nan 8.180 nan 0.000 0.496 243 V N -0.292 119.428 119.914 -0.323 0.000 2.759 243 V HA -0.147 3.975 4.120 0.002 0.000 0.256 243 V C 1.807 177.700 176.094 -0.334 0.000 1.080 243 V CA 1.999 63.943 62.300 -0.593 0.000 1.101 243 V CB -0.925 30.623 31.823 -0.458 0.000 0.698 243 V HN 0.334 nan 8.190 nan 0.000 0.477 244 L N 0.881 121.972 121.223 -0.220 0.000 2.640 244 L HA 0.512 4.853 4.340 0.002 0.000 0.230 244 L C 1.793 178.646 176.870 -0.027 0.000 1.123 244 L CA 0.573 55.324 54.840 -0.148 0.000 0.900 244 L CB -0.187 41.683 42.059 -0.314 0.000 1.146 244 L HN 0.581 nan 8.230 nan 0.000 0.484 245 G N 1.497 110.248 108.800 -0.082 0.000 2.160 245 G HA2 -0.279 3.682 3.960 0.002 0.000 0.251 245 G HA3 -0.279 3.682 3.960 0.002 0.000 0.251 245 G C 0.093 174.954 174.900 -0.065 0.000 1.008 245 G CA -0.050 45.024 45.100 -0.042 0.000 0.724 245 G HN 0.326 nan 8.290 nan 0.000 0.514 246 I N 1.379 121.873 120.570 -0.127 0.000 2.321 246 I HA 0.322 4.493 4.170 0.002 0.000 0.291 246 I C -1.883 174.122 176.117 -0.186 0.000 0.998 246 I CA -2.545 58.608 61.300 -0.245 0.000 1.227 246 I CB 1.604 39.279 38.000 -0.542 0.000 1.368 246 I HN -0.136 nan 8.210 nan 0.000 0.466 247 P HA 0.080 nan 4.420 nan 0.000 0.271 247 P C 0.195 177.436 177.300 -0.098 0.000 1.218 247 P CA 0.044 63.047 63.100 -0.161 0.000 0.780 247 P CB 0.409 31.999 31.700 -0.183 0.000 0.901 248 H N 1.044 120.002 119.070 -0.187 0.000 2.491 248 H HA -0.035 4.522 4.556 0.002 0.000 0.290 248 H C 1.824 177.029 175.328 -0.204 0.000 1.050 248 H CA 0.621 56.546 56.048 -0.205 0.000 1.309 248 H CB -0.049 29.588 29.762 -0.210 0.000 1.392 248 H HN 0.583 nan 8.280 nan 0.000 0.554 249 G N 0.380 109.135 108.800 -0.074 0.000 3.026 249 G HA2 0.084 4.045 3.960 0.002 0.000 0.208 249 G HA3 0.084 4.045 3.960 0.002 0.000 0.208 249 G C 0.442 175.203 174.900 -0.232 0.000 1.169 249 G CA -0.109 44.915 45.100 -0.127 0.000 0.788 249 G HN 0.187 nan 8.290 nan 0.000 0.533 250 L N 1.698 122.775 121.223 -0.243 0.000 2.709 250 L HA 0.496 4.838 4.340 0.002 0.000 0.236 250 L C 0.720 177.777 176.870 0.310 0.000 1.266 250 L CA -0.757 53.844 54.840 -0.398 0.000 0.987 250 L CB 0.826 42.519 42.059 -0.611 0.000 1.306 250 L HN 0.082 nan 8.230 nan 0.000 0.467 251 A N 0.507 123.580 122.820 0.421 0.000 2.351 251 A HA 0.429 4.751 4.320 0.002 0.000 0.257 251 A C 1.116 178.970 177.584 0.450 0.000 1.087 251 A CA -0.156 52.109 52.037 0.380 0.000 0.798 251 A CB 0.966 20.122 19.000 0.260 0.000 1.033 251 A HN 0.410 nan 8.150 nan 0.000 0.488 252 V N -0.737 119.326 119.914 0.248 0.000 3.431 252 V HA 0.124 4.245 4.120 0.002 0.000 0.253 252 V C 1.281 177.439 176.094 0.108 0.000 1.184 252 V CA 0.788 63.157 62.300 0.116 0.000 1.104 252 V CB -0.387 31.408 31.823 -0.046 0.000 0.799 252 V HN 0.649 nan 8.190 nan 0.000 0.462 253 L N -0.301 120.992 121.223 0.118 0.000 2.614 253 L HA 0.560 4.901 4.340 0.002 0.000 0.185 253 L C 1.088 178.014 176.870 0.093 0.000 1.098 253 L CA 0.832 55.765 54.840 0.154 0.000 0.852 253 L CB -0.713 41.415 42.059 0.116 0.000 1.213 253 L HN 0.370 nan 8.230 nan 0.000 0.491 254 H N -0.039 119.101 119.070 0.116 0.000 2.895 254 H HA 0.382 4.939 4.556 0.002 0.000 0.371 254 H C 0.700 176.068 175.328 0.067 0.000 1.219 254 H CA 0.932 57.053 56.048 0.122 0.000 1.431 254 H CB 0.043 29.920 29.762 0.192 0.000 1.414 254 H HN 0.350 nan 8.280 nan 0.000 0.617 255 G N 0.735 109.644 108.800 0.183 0.000 2.554 255 G HA2 -0.030 3.931 3.960 0.002 0.000 0.238 255 G HA3 -0.030 3.931 3.960 0.002 0.000 0.238 255 G C 0.536 175.516 174.900 0.134 0.000 1.259 255 G CA -0.602 44.555 45.100 0.094 0.000 0.843 255 G HN 0.674 nan 8.290 nan 0.000 0.582 256 K N -0.181 120.283 120.400 0.107 0.000 2.152 256 K HA -0.141 4.180 4.320 0.002 0.000 0.206 256 K C 2.618 179.322 176.600 0.172 0.000 1.048 256 K CA 1.818 58.228 56.287 0.206 0.000 0.933 256 K CB -0.057 32.560 32.500 0.196 0.000 0.721 256 K HN 0.659 nan 8.250 nan 0.000 0.447 257 T N -1.518 113.111 114.554 0.124 0.000 3.129 257 T HA 0.029 4.380 4.350 0.002 0.000 0.251 257 T C 0.735 175.495 174.700 0.101 0.000 1.117 257 T CA -0.246 61.914 62.100 0.101 0.000 1.034 257 T CB 0.047 68.966 68.868 0.084 0.000 0.968 257 T HN -0.080 nan 8.240 nan 0.000 0.526 258 R N 2.263 122.838 120.500 0.126 0.000 2.248 258 R HA 0.333 4.674 4.340 0.002 0.000 0.328 258 R C -0.312 176.038 176.300 0.082 0.000 1.067 258 R CA -0.487 55.698 56.100 0.143 0.000 0.924 258 R CB 0.072 30.509 30.300 0.228 0.000 1.013 258 R HN 0.293 nan 8.270 nan 0.000 0.454 259 R N 3.122 123.665 120.500 0.072 0.000 2.484 259 R HA 0.161 4.503 4.340 0.002 0.000 0.293 259 R C 0.908 177.126 176.300 -0.135 0.000 1.023 259 R CA 1.109 57.212 56.100 0.006 0.000 1.037 259 R CB 0.457 30.782 30.300 0.042 0.000 0.951 259 R HN 0.996 nan 8.270 nan 0.000 0.418 260 G N 2.016 110.648 108.800 -0.280 0.000 2.148 260 G HA2 -0.315 3.646 3.960 0.002 0.000 0.254 260 G HA3 -0.315 3.646 3.960 0.002 0.000 0.254 260 G C 1.035 175.262 174.900 -1.122 0.000 0.981 260 G CA 0.255 44.917 45.100 -0.729 0.000 0.670 260 G HN 0.848 nan 8.290 nan 0.000 0.528 261 G N 0.501 108.979 108.800 -0.537 0.000 2.529 261 G HA2 -0.110 3.851 3.960 0.002 0.000 0.219 261 G HA3 -0.110 3.851 3.960 0.002 0.000 0.219 261 G C 1.735 176.461 174.900 -0.290 0.000 1.177 261 G CA 1.734 46.638 45.100 -0.327 0.000 0.773 261 G HN 1.115 nan 8.290 nan 0.000 0.573 262 L N 0.765 121.882 121.223 -0.177 0.000 2.131 262 L HA -0.002 4.339 4.340 0.002 0.000 0.210 262 L C 2.945 179.742 176.870 -0.121 0.000 1.092 262 L CA 1.290 56.098 54.840 -0.054 0.000 0.759 262 L CB -0.451 41.592 42.059 -0.028 0.000 0.903 262 L HN 0.106 nan 8.230 nan 0.000 0.435 263 V N -0.527 119.148 119.914 -0.398 0.000 2.295 263 V HA -0.297 3.824 4.120 0.002 0.000 0.246 263 V C 2.385 178.417 176.094 -0.103 0.000 1.049 263 V CA 1.958 64.030 62.300 -0.380 0.000 1.024 263 V CB -0.848 30.538 31.823 -0.728 0.000 0.648 263 V HN 0.316 nan 8.190 nan 0.000 0.447 264 F N 0.781 120.589 119.950 -0.236 0.000 2.126 264 F HA -0.149 4.379 4.527 0.002 0.000 0.299 264 F C 2.318 178.164 175.800 0.077 0.000 1.096 264 F CA 1.176 59.052 58.000 -0.206 0.000 1.255 264 F CB -1.409 37.159 39.000 -0.719 0.000 0.997 264 F HN 0.236 nan 8.300 nan 0.000 0.479 265 D N 0.179 120.747 120.400 0.281 0.000 2.123 265 D HA -0.134 4.508 4.640 0.002 0.000 0.196 265 D C 2.556 179.192 176.300 0.559 0.000 0.992 265 D CA 1.171 55.450 54.000 0.464 0.000 0.833 265 D CB -0.591 40.396 40.800 0.312 0.000 0.954 265 D HN 0.119 nan 8.370 nan 0.000 0.455 266 V N 0.992 121.170 119.914 0.440 0.000 2.379 266 V HA -0.141 3.980 4.120 0.002 0.000 0.245 266 V C 2.451 178.712 176.094 0.278 0.000 1.044 266 V CA 1.531 64.050 62.300 0.365 0.000 1.036 266 V CB -0.684 31.272 31.823 0.221 0.000 0.664 266 V HN 0.179 nan 8.190 nan 0.000 0.453 267 A N -0.123 122.883 122.820 0.310 0.000 1.940 267 A HA -0.272 4.049 4.320 0.002 0.000 0.219 267 A C 1.912 179.662 177.584 0.277 0.000 1.176 267 A CA 2.012 54.230 52.037 0.302 0.000 0.631 267 A CB -0.658 18.630 19.000 0.480 0.000 0.814 267 A HN 0.520 nan 8.150 nan 0.000 0.446 268 D N -0.023 120.583 120.400 0.344 0.000 2.265 268 D HA -0.116 4.525 4.640 0.002 0.000 0.208 268 D C 1.702 178.144 176.300 0.237 0.000 0.977 268 D CA 0.722 54.904 54.000 0.303 0.000 0.871 268 D CB -0.302 40.717 40.800 0.364 0.000 0.925 268 D HN 0.514 nan 8.370 nan 0.000 0.485 269 L N -0.016 121.349 121.223 0.236 0.000 2.191 269 L HA -0.146 4.195 4.340 0.002 0.000 0.212 269 L C 1.700 178.662 176.870 0.153 0.000 1.103 269 L CA 0.808 55.771 54.840 0.204 0.000 0.769 269 L CB -0.164 42.022 42.059 0.211 0.000 0.908 269 L HN 0.155 nan 8.230 nan 0.000 0.438 270 I N -6.741 113.905 120.570 0.128 0.000 4.442 270 I HA 0.200 4.371 4.170 0.002 0.000 0.331 270 I C 1.584 177.745 176.117 0.074 0.000 1.364 270 I CA -0.037 61.304 61.300 0.067 0.000 1.207 270 I CB -0.059 37.965 38.000 0.041 0.000 1.298 270 I HN -0.258 nan 8.210 nan 0.000 0.463 271 K N 2.079 122.543 120.400 0.106 0.000 1.977 271 K HA -0.155 4.166 4.320 0.002 0.000 0.218 271 K C 1.488 178.169 176.600 0.136 0.000 1.051 271 K CA 2.489 58.846 56.287 0.117 0.000 0.953 271 K CB -0.389 32.203 32.500 0.154 0.000 0.727 271 K HN 0.384 nan 8.250 nan 0.000 0.445 272 D N -0.725 119.750 120.400 0.125 0.000 2.219 272 D HA -0.105 4.536 4.640 0.002 0.000 0.205 272 D C 1.849 178.307 176.300 0.264 0.000 0.970 272 D CA 1.419 55.508 54.000 0.148 0.000 0.851 272 D CB -0.235 40.565 40.800 0.001 0.000 0.943 272 D HN 0.344 nan 8.370 nan 0.000 0.488 273 S N -0.742 115.064 115.700 0.177 0.000 2.414 273 S HA 0.028 4.499 4.470 0.002 0.000 0.227 273 S C 1.865 176.591 174.600 0.210 0.000 1.022 273 S CA 0.438 58.793 58.200 0.259 0.000 0.958 273 S CB -0.003 63.246 63.200 0.083 0.000 0.797 273 S HN 0.223 nan 8.310 nan 0.000 0.493 274 L N -1.183 120.088 121.223 0.080 0.000 2.663 274 L HA 0.384 4.725 4.340 0.002 0.000 0.218 274 L C 1.823 178.656 176.870 -0.062 0.000 1.043 274 L CA 0.035 54.852 54.840 -0.037 0.000 0.876 274 L CB -0.052 41.972 42.059 -0.058 0.000 1.263 274 L HN 0.183 nan 8.230 nan 0.000 0.486 275 I N 0.040 120.619 120.570 0.015 0.000 2.333 275 I HA -0.139 4.032 4.170 0.002 0.000 0.246 275 I C 2.231 178.420 176.117 0.120 0.000 1.106 275 I CA 1.127 62.457 61.300 0.051 0.000 1.411 275 I CB -0.598 37.456 38.000 0.090 0.000 1.082 275 I HN 0.112 nan 8.210 nan 0.000 0.420 276 L N 2.176 123.499 121.223 0.166 0.000 1.989 276 L HA -0.072 4.269 4.340 0.002 0.000 0.211 276 L C -0.614 176.339 176.870 0.139 0.000 1.071 276 L CA 2.490 57.492 54.840 0.271 0.000 0.749 276 L CB -2.210 40.087 42.059 0.396 0.000 0.890 276 L HN 0.113 nan 8.230 nan 0.000 0.431 277 P HA -0.158 nan 4.420 nan 0.000 0.216 277 P C 1.514 178.598 177.300 -0.359 0.000 1.153 277 P CA 1.134 63.799 63.100 -0.726 0.000 0.844 277 P CB -0.067 30.532 31.700 -1.835 0.000 0.787 278 Q N 0.408 120.062 119.800 -0.244 0.000 2.197 278 Q HA -0.172 4.169 4.340 0.002 0.000 0.207 278 Q C 1.988 178.061 176.000 0.121 0.000 0.984 278 Q CA 2.148 57.888 55.803 -0.105 0.000 0.869 278 Q CB -1.342 27.289 28.738 -0.179 0.000 0.906 278 Q HN 0.140 nan 8.270 nan 0.000 0.426 279 A N -1.041 121.898 122.820 0.198 0.000 1.930 279 A HA -0.094 4.227 4.320 0.002 0.000 0.217 279 A C 1.792 179.315 177.584 -0.102 0.000 1.175 279 A CA 1.276 53.347 52.037 0.056 0.000 0.627 279 A CB -0.739 18.207 19.000 -0.090 0.000 0.815 279 A HN 0.456 nan 8.150 nan 0.000 0.443 280 F N -0.132 119.799 119.950 -0.033 0.000 2.234 280 F HA 0.033 4.561 4.527 0.002 0.000 0.296 280 F C 2.050 177.893 175.800 0.071 0.000 1.089 280 F CA 0.872 58.852 58.000 -0.034 0.000 1.343 280 F CB -0.295 38.663 39.000 -0.071 0.000 1.040 280 F HN 0.077 nan 8.300 nan 0.000 0.498 281 L N -1.160 120.175 121.223 0.187 0.000 2.046 281 L HA -0.222 4.119 4.340 0.002 0.000 0.208 281 L C 2.483 179.411 176.870 0.096 0.000 1.077 281 L CA 1.177 56.092 54.840 0.125 0.000 0.747 281 L CB -0.818 41.255 42.059 0.023 0.000 0.896 281 L HN 0.045 nan 8.230 nan 0.000 0.432 282 S N -0.285 115.446 115.700 0.050 0.000 2.368 282 S HA -0.005 4.466 4.470 0.002 0.000 0.224 282 S C 1.274 175.984 174.600 0.183 0.000 1.029 282 S CA 0.682 58.873 58.200 -0.016 0.000 0.988 282 S CB -0.241 62.741 63.200 -0.363 0.000 0.838 282 S HN 0.439 nan 8.310 nan 0.000 0.462 286 G N 2.043 110.916 108.800 0.122 0.000 2.246 286 G HA2 -0.264 3.697 3.960 0.002 0.000 0.273 286 G HA3 -0.264 3.697 3.960 0.002 0.000 0.273 286 G C -0.528 174.454 174.900 0.137 0.000 1.055 286 G CA 0.498 45.673 45.100 0.124 0.000 0.851 286 G HN 0.212 nan 8.290 nan 0.000 0.500 287 D N 0.353 120.849 120.400 0.160 0.000 2.423 287 D HA 0.379 5.020 4.640 0.002 0.000 0.238 287 D C 1.064 177.512 176.300 0.248 0.000 1.142 287 D CA 0.343 54.422 54.000 0.133 0.000 0.884 287 D CB 0.676 41.480 40.800 0.006 0.000 1.199 287 D HN 0.576 nan 8.370 nan 0.000 0.438 288 E N 0.343 120.654 120.200 0.185 0.000 2.322 288 E HA 0.044 4.395 4.350 0.002 0.000 0.257 288 E C 1.078 177.861 176.600 0.306 0.000 1.155 288 E CA -0.512 56.028 56.400 0.234 0.000 0.936 288 E CB 0.968 30.753 29.700 0.142 0.000 1.130 288 E HN 0.446 nan 8.360 nan 0.000 0.465 289 E N 0.521 120.929 120.200 0.346 0.000 2.086 289 E HA -0.344 4.007 4.350 0.002 0.000 0.205 289 E C 1.537 178.355 176.600 0.362 0.000 1.027 289 E CA 1.631 58.292 56.400 0.435 0.000 0.830 289 E CB 0.146 30.003 29.700 0.261 0.000 0.751 289 E HN 0.380 nan 8.360 nan 0.000 0.456 290 Q N 0.204 120.138 119.800 0.223 0.000 2.297 290 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 290 Q C 1.630 177.679 176.000 0.080 0.000 0.962 290 Q CA 0.938 56.838 55.803 0.161 0.000 0.879 290 Q CB -0.002 28.807 28.738 0.117 0.000 0.947 290 Q HN 0.453 nan 8.270 nan 0.000 0.462 291 D N 0.035 120.475 120.400 0.067 0.000 2.103 291 D HA -0.123 4.518 4.640 0.002 0.000 0.199 291 D C 1.693 177.945 176.300 -0.081 0.000 0.978 291 D CA 0.583 54.580 54.000 -0.005 0.000 0.829 291 D CB -0.353 40.452 40.800 0.008 0.000 0.981 291 D HN 0.183 nan 8.370 nan 0.000 0.464 292 F N 2.302 122.087 119.950 -0.276 0.000 2.095 292 F HA -0.179 4.349 4.527 0.002 0.000 0.298 292 F C 2.438 178.047 175.800 -0.319 0.000 1.104 292 F CA 1.503 59.218 58.000 -0.475 0.000 1.232 292 F CB -0.106 38.341 39.000 -0.921 0.000 0.987 292 F HN -0.233 nan 8.300 nan 0.000 0.475 293 R N -0.129 120.211 120.500 -0.268 0.000 2.073 293 R HA -0.226 4.115 4.340 0.002 0.000 0.234 293 R C 2.354 178.459 176.300 -0.324 0.000 1.134 293 R CA 1.856 57.754 56.100 -0.336 0.000 0.952 293 R CB -0.521 29.795 30.300 0.027 0.000 0.850 293 R HN 0.342 nan 8.270 nan 0.000 0.433 294 Q N 0.282 119.963 119.800 -0.199 0.000 2.123 294 Q HA 0.008 4.349 4.340 0.002 0.000 0.199 294 Q C 1.779 177.645 176.000 -0.224 0.000 0.966 294 Q CA 1.879 57.584 55.803 -0.164 0.000 0.845 294 Q CB -0.234 28.453 28.738 -0.085 0.000 0.907 294 Q HN 0.440 nan 8.270 nan 0.000 0.439 295 A N -0.507 122.142 122.820 -0.284 0.000 1.883 295 A HA -0.224 4.098 4.320 0.002 0.000 0.217 295 A C 2.427 179.789 177.584 -0.371 0.000 1.186 295 A CA 1.643 53.500 52.037 -0.302 0.000 0.624 295 A CB -1.177 17.635 19.000 -0.313 0.000 0.822 295 A HN 0.583 nan 8.150 nan 0.000 0.444 296 C N -0.646 118.322 119.300 -0.552 0.000 2.429 296 C HA -0.047 4.414 4.460 0.002 0.000 0.277 296 C C 2.634 177.435 174.990 -0.316 0.000 1.262 296 C CA 0.924 59.648 59.018 -0.490 0.000 1.733 296 C CB -1.517 25.820 27.740 -0.672 0.000 2.010 296 C HN 0.619 nan 8.230 nan 0.000 0.483 297 L N 0.810 121.856 121.223 -0.294 0.000 2.042 297 L HA -0.172 4.169 4.340 0.002 0.000 0.210 297 L C 2.277 179.036 176.870 -0.185 0.000 1.076 297 L CA 1.577 56.287 54.840 -0.216 0.000 0.749 297 L CB -0.864 41.083 42.059 -0.188 0.000 0.893 297 L HN 0.353 nan 8.230 nan 0.000 0.432 298 D N -0.204 120.088 120.400 -0.180 0.000 2.117 298 D HA -0.134 4.507 4.640 0.002 0.000 0.198 298 D C 1.992 178.211 176.300 -0.136 0.000 0.982 298 D CA 0.850 54.765 54.000 -0.142 0.000 0.828 298 D CB -0.316 40.407 40.800 -0.128 0.000 0.967 298 D HN 0.270 nan 8.370 nan 0.000 0.464 299 N N 0.808 119.410 118.700 -0.164 0.000 2.043 299 N HA -0.104 4.637 4.740 0.002 0.000 0.193 299 N C 2.171 177.607 175.510 -0.124 0.000 1.037 299 N CA 0.531 53.492 53.050 -0.149 0.000 0.851 299 N CB -0.553 37.825 38.487 -0.183 0.000 1.027 299 N HN 0.238 nan 8.380 nan 0.000 0.422 300 L N 0.365 121.505 121.223 -0.138 0.000 2.042 300 L HA -0.165 4.177 4.340 0.002 0.000 0.210 300 L C 2.599 179.414 176.870 -0.092 0.000 1.076 300 L CA 1.171 55.945 54.840 -0.110 0.000 0.749 300 L CB -0.525 41.459 42.059 -0.124 0.000 0.893 300 L HN 0.194 nan 8.230 nan 0.000 0.432 301 S N -0.191 115.447 115.700 -0.104 0.000 2.355 301 S HA -0.218 4.253 4.470 0.002 0.000 0.222 301 S C 2.217 176.777 174.600 -0.067 0.000 1.031 301 S CA 1.220 59.366 58.200 -0.089 0.000 0.993 301 S CB -0.172 62.967 63.200 -0.103 0.000 0.859 301 S HN 0.322 nan 8.310 nan 0.000 0.453 302 R N 0.639 121.098 120.500 -0.069 0.000 2.083 302 R HA -0.059 4.282 4.340 0.002 0.000 0.237 302 R C 2.030 178.308 176.300 -0.036 0.000 1.137 302 R CA 1.630 57.700 56.100 -0.051 0.000 0.951 302 R CB -0.699 29.566 30.300 -0.058 0.000 0.851 302 R HN 0.467 nan 8.270 nan 0.000 0.434 303 A N 0.295 123.090 122.820 -0.043 0.000 2.238 303 A HA 0.014 4.335 4.320 0.002 0.000 0.208 303 A C 0.284 177.849 177.584 -0.032 0.000 1.177 303 A CA 0.264 52.284 52.037 -0.028 0.000 0.804 303 A CB -0.044 18.934 19.000 -0.037 0.000 0.823 303 A HN 0.590 nan 8.150 nan 0.000 0.482 304 Q N -2.248 117.534 119.800 -0.030 0.000 2.453 304 Q HA -0.309 4.032 4.340 0.002 0.000 0.294 304 Q C 1.215 177.225 176.000 0.016 0.000 1.295 304 Q CA 0.169 55.964 55.803 -0.015 0.000 0.853 304 Q CB -1.914 26.819 28.738 -0.007 0.000 1.193 304 Q HN 0.842 nan 8.270 nan 0.000 0.461 305 A N 0.274 123.095 122.820 0.002 0.000 1.908 305 A HA -0.199 4.122 4.320 0.002 0.000 0.218 305 A C 1.764 179.395 177.584 0.079 0.000 1.181 305 A CA 1.757 53.818 52.037 0.040 0.000 0.627 305 A CB -0.223 18.776 19.000 -0.002 0.000 0.818 305 A HN 0.519 nan 8.150 nan 0.000 0.445 306 L N -0.202 121.037 121.223 0.025 0.000 2.056 306 L HA -0.112 4.230 4.340 0.002 0.000 0.207 306 L C 1.573 178.449 176.870 0.010 0.000 1.078 306 L CA 2.534 57.382 54.840 0.013 0.000 0.749 306 L CB -0.650 41.403 42.059 -0.010 0.000 0.901 306 L HN 0.280 nan 8.230 nan 0.000 0.433 307 D N -0.662 119.746 120.400 0.014 0.000 2.144 307 D HA -0.161 4.480 4.640 0.002 0.000 0.199 307 D C 1.017 177.329 176.300 0.021 0.000 0.984 307 D CA 0.856 54.856 54.000 -0.000 0.000 0.834 307 D CB -0.263 40.539 40.800 0.004 0.000 0.955 307 D HN 0.293 nan 8.370 nan 0.000 0.465 311 D N 1.391 121.657 120.400 -0.223 0.000 2.117 311 D HA -0.119 4.522 4.640 0.002 0.000 0.197 311 D C 1.873 178.020 176.300 -0.254 0.000 0.987 311 D CA 2.165 56.036 54.000 -0.214 0.000 0.829 311 D CB -0.121 40.562 40.800 -0.195 0.000 0.961 311 D HN 0.300 nan 8.370 nan 0.000 0.460 312 T N 1.119 115.429 114.554 -0.407 0.000 2.708 312 T HA -0.070 4.281 4.350 0.002 0.000 0.266 312 T C 2.271 176.872 174.700 -0.165 0.000 1.037 312 T CA 0.532 62.401 62.100 -0.386 0.000 1.146 312 T CB -0.272 68.177 68.868 -0.698 0.000 0.865 312 T HN 0.100 nan 8.240 nan 0.000 0.435 313 L N 0.479 121.619 121.223 -0.139 0.000 2.017 313 L HA -0.116 4.225 4.340 0.002 0.000 0.208 313 L C 2.644 179.563 176.870 0.081 0.000 1.073 313 L CA 1.463 56.340 54.840 0.062 0.000 0.745 313 L CB -0.420 41.583 42.059 -0.093 0.000 0.894 313 L HN 0.214 nan 8.230 nan 0.000 0.432 314 K N -0.337 119.997 120.400 -0.110 0.000 2.097 314 K HA -0.175 4.146 4.320 0.002 0.000 0.206 314 K C 1.691 178.334 176.600 0.072 0.000 1.049 314 K CA 1.500 57.737 56.287 -0.082 0.000 0.933 314 K CB -0.201 32.206 32.500 -0.155 0.000 0.717 314 K HN 0.275 nan 8.250 nan 0.000 0.442 315 D N 0.474 120.870 120.400 -0.006 0.000 2.103 315 D HA -0.102 4.539 4.640 0.002 0.000 0.199 315 D C 2.007 178.257 176.300 -0.083 0.000 0.978 315 D CA 0.814 54.776 54.000 -0.063 0.000 0.829 315 D CB -0.285 40.432 40.800 -0.137 0.000 0.981 315 D HN -0.101 nan 8.370 nan 0.000 0.464 316 V N 1.437 121.344 119.914 -0.010 0.000 2.392 316 V HA -0.249 3.872 4.120 0.002 0.000 0.249 316 V C 2.462 178.570 176.094 0.022 0.000 1.059 316 V CA 1.877 64.177 62.300 0.000 0.000 1.051 316 V CB -0.727 31.285 31.823 0.314 0.000 0.658 316 V HN 0.192 nan 8.190 nan 0.000 0.455 317 A N -0.978 122.021 122.820 0.297 0.000 1.968 317 A HA -0.232 4.089 4.320 0.002 0.000 0.217 317 A C 2.143 179.846 177.584 0.199 0.000 1.169 317 A CA 1.789 54.065 52.037 0.399 0.000 0.638 317 A CB -0.424 18.981 19.000 0.675 0.000 0.812 317 A HN 0.515 nan 8.150 nan 0.000 0.446 318 Q N 0.060 119.941 119.800 0.135 0.000 2.079 318 Q HA -0.030 4.311 4.340 0.002 0.000 0.200 318 Q C 1.729 177.724 176.000 -0.009 0.000 0.974 318 Q CA 1.559 57.401 55.803 0.066 0.000 0.840 318 Q CB -0.170 28.596 28.738 0.046 0.000 0.898 318 Q HN 0.619 nan 8.270 nan 0.000 0.430 319 R N -0.501 119.953 120.500 -0.078 0.000 2.335 319 R HA 0.104 4.445 4.340 0.002 0.000 0.223 319 R C 1.740 177.938 176.300 -0.170 0.000 0.940 319 R CA 0.630 56.654 56.100 -0.127 0.000 1.086 319 R CB 0.183 30.369 30.300 -0.190 0.000 1.073 319 R HN 0.300 nan 8.270 nan 0.000 0.504 320 S N -1.224 114.376 115.700 -0.166 0.000 2.460 320 S HA 0.032 4.503 4.470 0.002 0.000 0.226 320 S C 1.127 175.686 174.600 -0.069 0.000 1.057 320 S CA -0.007 58.043 58.200 -0.249 0.000 0.948 320 S CB 0.044 63.039 63.200 -0.342 0.000 0.822 320 S HN 0.042 nan 8.310 nan 0.000 0.512 321 T N 0.000 114.556 114.554 0.004 0.000 3.816 321 T HA 0.000 4.351 4.350 0.002 0.000 0.228 321 T CA 0.000 62.111 62.100 0.018 0.000 1.349 321 T CB 0.000 68.884 68.868 0.026 0.000 0.612 321 T HN 0.000 nan 8.240 nan 0.000 0.658