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 3g5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPA LVKPSQSLSL TcTVTGYSIT SDYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSANTRY NPSLKSRISI TRDTSKNQFF LQLNSVTVED TATYYcATAG DATA SEQUENCE RGFPYWGQGT LVTVSAAKTT APSVYPLAPV XXXXXXSSVT LGCLVKGYFP DATA SEQUENCE EPVTLTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVTSST WPSQSITCNV DATA SEQUENCE AHPASSTKVD KKIEPR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.264 176.300 -0.060 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 V N 2.019 121.802 119.914 -0.219 0.000 2.498 2 V HA 0.440 4.560 4.120 0.001 0.000 0.279 2 V C -0.141 175.836 176.094 -0.194 0.000 1.048 2 V CA -0.194 61.907 62.300 -0.331 0.000 0.967 2 V CB 1.199 32.424 31.823 -0.996 0.000 0.988 2 V HN 0.342 nan 8.190 nan 0.000 0.473 3 Q N 4.171 123.942 119.800 -0.048 0.000 2.347 3 Q HA 0.638 4.978 4.340 0.001 0.000 0.271 3 Q C -1.586 174.461 176.000 0.078 0.000 1.064 3 Q CA -0.754 55.067 55.803 0.031 0.000 0.800 3 Q CB 2.946 31.705 28.738 0.035 0.000 1.304 3 Q HN 0.498 nan 8.270 nan 0.000 0.438 4 L N 1.600 122.893 121.223 0.115 0.000 2.365 4 L HA 0.485 4.826 4.340 0.001 0.000 0.273 4 L C -0.511 176.416 176.870 0.095 0.000 1.000 4 L CA -0.212 54.704 54.840 0.127 0.000 0.819 4 L CB 2.115 44.279 42.059 0.176 0.000 1.284 4 L HN 0.559 nan 8.230 nan 0.000 0.418 5 Q N 1.703 121.535 119.800 0.054 0.000 2.274 5 Q HA 0.482 4.823 4.340 0.001 0.000 0.268 5 Q C -1.338 174.682 176.000 0.033 0.000 1.015 5 Q CA -0.730 55.103 55.803 0.050 0.000 0.775 5 Q CB 1.838 30.602 28.738 0.043 0.000 1.256 5 Q HN 0.561 nan 8.270 nan 0.000 0.442 6 E N 1.186 121.425 120.200 0.065 0.000 2.366 6 E HA 0.418 4.768 4.350 0.001 0.000 0.266 6 E C -0.884 175.764 176.600 0.081 0.000 1.051 6 E CA -0.010 56.463 56.400 0.121 0.000 0.884 6 E CB 1.360 31.172 29.700 0.187 0.000 1.006 6 E HN 0.560 nan 8.360 nan 0.000 0.417 7 S N 0.308 116.059 115.700 0.085 0.000 2.556 7 S HA 0.932 5.402 4.470 0.001 0.000 0.271 7 S C -0.120 174.486 174.600 0.009 0.000 1.135 7 S CA -0.391 57.831 58.200 0.036 0.000 0.858 7 S CB 2.088 65.307 63.200 0.032 0.000 1.114 7 S HN 0.856 nan 8.310 nan 0.000 0.468 8 G N 0.780 109.564 108.800 -0.027 0.000 2.337 8 G HA2 0.462 4.423 3.960 0.001 0.000 0.298 8 G HA3 0.462 4.423 3.960 0.001 0.000 0.298 8 G C -3.362 171.489 174.900 -0.081 0.000 1.335 8 G CA -0.600 44.459 45.100 -0.068 0.000 0.875 8 G HN 0.796 nan 8.290 nan 0.000 0.579 9 P HA 0.471 nan 4.420 nan 0.000 0.269 9 P C 0.654 177.896 177.300 -0.096 0.000 1.209 9 P CA 0.533 63.578 63.100 -0.093 0.000 0.776 9 P CB 1.496 33.140 31.700 -0.094 0.000 0.876 10 A N 2.032 124.802 122.820 -0.083 0.000 2.147 10 A HA 0.169 4.490 4.320 0.001 0.000 0.211 10 A C 0.617 178.161 177.584 -0.067 0.000 1.160 10 A CA 0.553 52.543 52.037 -0.079 0.000 0.781 10 A CB -0.223 18.721 19.000 -0.094 0.000 0.842 10 A HN 0.489 nan 8.150 nan 0.000 0.475 11 L N -0.217 120.976 121.223 -0.051 0.000 2.436 11 L HA 0.653 4.994 4.340 0.001 0.000 0.268 11 L C -1.473 175.396 176.870 -0.002 0.000 0.974 11 L CA -0.579 54.257 54.840 -0.007 0.000 0.826 11 L CB 2.299 44.374 42.059 0.028 0.000 1.291 11 L HN -0.097 nan 8.230 nan 0.000 0.406 12 V N 4.398 124.321 119.914 0.015 0.000 2.638 12 V HA 0.483 4.604 4.120 0.001 0.000 0.306 12 V C -0.269 175.846 176.094 0.035 0.000 1.052 12 V CA -1.007 61.293 62.300 0.000 0.000 0.885 12 V CB 2.100 33.899 31.823 -0.041 0.000 0.999 12 V HN 0.669 nan 8.190 nan 0.000 0.424 13 K N 4.329 124.746 120.400 0.028 0.000 2.295 13 K HA 0.326 4.647 4.320 0.001 0.000 0.270 13 K C -2.538 174.077 176.600 0.025 0.000 1.011 13 K CA -1.408 54.900 56.287 0.036 0.000 0.953 13 K CB 0.545 33.060 32.500 0.025 0.000 0.956 13 K HN 0.362 nan 8.250 nan 0.000 0.477 14 P HA -0.150 nan 4.420 nan 0.000 0.265 14 P C 0.156 177.462 177.300 0.010 0.000 1.187 14 P CA 0.760 63.874 63.100 0.023 0.000 0.766 14 P CB 0.603 32.318 31.700 0.025 0.000 0.820 15 S N -0.257 115.446 115.700 0.005 0.000 2.769 15 S HA -0.218 4.253 4.470 0.001 0.000 0.264 15 S C 0.525 175.118 174.600 -0.012 0.000 1.288 15 S CA 0.855 59.053 58.200 -0.003 0.000 1.378 15 S CB -1.883 61.315 63.200 -0.003 0.000 1.702 15 S HN 0.520 nan 8.310 nan 0.000 0.656 16 Q N 1.185 120.976 119.800 -0.014 0.000 2.177 16 Q HA 0.710 5.051 4.340 0.001 0.000 0.183 16 Q C -0.034 175.942 176.000 -0.041 0.000 1.040 16 Q CA -0.196 55.592 55.803 -0.026 0.000 1.089 16 Q CB 0.617 29.341 28.738 -0.023 0.000 1.130 16 Q HN 0.466 nan 8.270 nan 0.000 0.575 17 S N 0.490 116.156 115.700 -0.057 0.000 2.475 17 S HA 0.469 4.939 4.470 0.001 0.000 0.298 17 S C -0.382 174.153 174.600 -0.109 0.000 1.119 17 S CA -0.704 57.447 58.200 -0.081 0.000 1.085 17 S CB 0.751 63.900 63.200 -0.086 0.000 1.028 17 S HN 0.411 nan 8.310 nan 0.000 0.489 18 L N 3.171 124.308 121.223 -0.144 0.000 2.264 18 L HA 0.548 4.889 4.340 0.001 0.000 0.289 18 L C -0.773 175.943 176.870 -0.257 0.000 1.044 18 L CA 0.124 54.834 54.840 -0.217 0.000 0.807 18 L CB 0.850 42.744 42.059 -0.276 0.000 1.192 18 L HN 0.584 nan 8.230 nan 0.000 0.425 19 S N 6.276 121.825 115.700 -0.252 0.000 2.647 19 S HA 0.639 5.110 4.470 0.001 0.000 0.300 19 S C -0.696 173.748 174.600 -0.260 0.000 1.129 19 S CA -0.569 57.482 58.200 -0.248 0.000 1.029 19 S CB 1.420 64.516 63.200 -0.173 0.000 1.007 19 S HN 0.488 nan 8.310 nan 0.000 0.484 20 L N 1.925 122.936 121.223 -0.354 0.000 2.341 20 L HA 0.694 5.034 4.340 0.001 0.000 0.267 20 L C -0.135 176.701 176.870 -0.057 0.000 1.009 20 L CA -0.730 53.928 54.840 -0.302 0.000 0.819 20 L CB 2.279 43.987 42.059 -0.586 0.000 1.323 20 L HN 0.453 nan 8.230 nan 0.000 0.425 21 T N 0.182 114.814 114.554 0.130 0.000 2.829 21 T HA 0.281 4.632 4.350 0.001 0.000 0.280 21 T C -1.023 173.772 174.700 0.158 0.000 0.999 21 T CA -0.326 61.908 62.100 0.224 0.000 0.983 21 T CB 1.577 70.595 68.868 0.250 0.000 0.968 21 T HN 0.592 nan 8.240 nan 0.000 0.446 22 c N 4.033 122.553 118.600 -0.135 0.000 2.281 22 c HA 0.611 5.182 4.570 0.001 0.000 0.323 22 c C 0.408 174.319 174.090 -0.299 0.000 1.270 22 c CA -0.343 55.767 56.329 -0.365 0.000 1.559 22 c CB -0.972 40.860 42.510 -1.131 0.000 2.239 22 c HN 0.922 nan 8.230 nan 0.000 0.488 23 T N 5.783 120.268 114.554 -0.115 0.000 2.743 23 T HA 0.394 4.744 4.350 0.001 0.000 0.293 23 T C -0.105 174.590 174.700 -0.009 0.000 0.945 23 T CA -0.180 61.885 62.100 -0.060 0.000 1.030 23 T CB 0.856 69.714 68.868 -0.016 0.000 0.912 23 T HN 0.557 nan 8.240 nan 0.000 0.483 24 V N 4.911 124.823 119.914 -0.003 0.000 2.394 24 V HA 0.602 4.723 4.120 0.001 0.000 0.282 24 V C 0.626 176.726 176.094 0.009 0.000 1.031 24 V CA -0.780 61.542 62.300 0.036 0.000 0.881 24 V CB 1.385 33.209 31.823 0.002 0.000 0.982 24 V HN 1.086 nan 8.190 nan 0.000 0.451 25 T N 0.514 115.087 114.554 0.032 0.000 2.908 25 T HA 0.704 5.054 4.350 0.001 0.000 0.290 25 T C 0.793 175.513 174.700 0.033 0.000 1.034 25 T CA 0.073 62.184 62.100 0.019 0.000 1.010 25 T CB 1.784 70.660 68.868 0.014 0.000 1.068 25 T HN 1.630 nan 8.240 nan 0.000 0.481 26 G N 0.143 108.961 108.800 0.030 0.000 2.176 26 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 26 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 26 G C -0.245 174.738 174.900 0.139 0.000 0.979 26 G CA 0.472 45.602 45.100 0.050 0.000 0.641 26 G HN 1.258 nan 8.290 nan 0.000 0.530 27 Y N 0.139 120.429 120.300 -0.017 0.000 2.521 27 Y HA 0.559 5.112 4.550 0.004 0.000 0.332 27 Y C -0.242 175.645 175.900 -0.022 0.000 1.121 27 Y CA -0.224 57.891 58.100 0.025 0.000 1.037 27 Y CB 1.604 40.138 38.460 0.122 0.000 1.330 27 Y HN 0.459 nan 8.280 nan 0.000 0.452 28 S N 5.281 120.670 115.700 -0.518 0.000 2.513 28 S HA 0.257 4.727 4.470 0.001 0.000 0.276 28 S C 1.072 175.487 174.600 -0.308 0.000 1.254 28 S CA -0.439 57.541 58.200 -0.368 0.000 1.053 28 S CB 0.100 63.084 63.200 -0.360 0.000 0.958 28 S HN 0.699 nan 8.310 nan 0.000 0.491 29 I N 2.917 123.218 120.570 -0.449 0.000 3.334 29 I HA 0.075 4.246 4.170 0.001 0.000 0.282 29 I C 1.415 177.361 176.117 -0.285 0.000 1.313 29 I CA 0.905 61.717 61.300 -0.815 0.000 1.396 29 I CB -0.782 36.455 38.000 -1.272 0.000 1.054 29 I HN 0.689 nan 8.210 nan 0.000 0.495 30 T N -3.933 110.542 114.554 -0.132 0.000 3.040 30 T HA 0.245 4.596 4.350 0.001 0.000 0.250 30 T C 1.570 176.333 174.700 0.104 0.000 1.058 30 T CA 0.377 62.490 62.100 0.022 0.000 0.988 30 T CB 0.187 69.038 68.868 -0.027 0.000 0.993 30 T HN 0.283 nan 8.240 nan 0.000 0.519 31 S N 1.131 116.809 115.700 -0.037 0.000 2.388 31 S HA 0.194 4.664 4.470 0.001 0.000 0.223 31 S C 0.351 174.777 174.600 -0.290 0.000 1.034 31 S CA 0.405 58.504 58.200 -0.168 0.000 0.963 31 S CB -0.069 62.874 63.200 -0.428 0.000 0.827 31 S HN 0.677 nan 8.310 nan 0.000 0.481 32 D N -2.382 117.911 120.400 -0.177 0.000 2.764 32 D HA 0.370 5.010 4.640 0.001 0.000 0.293 32 D C -1.715 174.490 176.300 -0.158 0.000 1.287 32 D CA -0.493 53.101 54.000 -0.675 0.000 0.768 32 D CB 0.367 40.581 40.800 -0.977 0.000 1.288 32 D HN 0.123 nan 8.370 nan 0.000 0.426 33 Y N -2.389 117.869 120.300 -0.071 0.000 2.506 33 Y HA 0.037 4.588 4.550 0.002 0.000 0.065 33 Y C -0.290 175.439 175.900 -0.285 0.000 1.701 33 Y CA -0.359 57.584 58.100 -0.262 0.000 1.420 33 Y CB -1.030 37.105 38.460 -0.542 0.000 2.065 33 Y HN 0.501 nan 8.280 nan 0.000 0.254 34 A N 0.101 122.626 122.820 -0.492 0.000 2.337 34 A HA 0.810 5.131 4.320 0.001 0.000 0.331 34 A C -1.802 175.270 177.584 -0.854 0.000 1.137 34 A CA -0.616 51.053 52.037 -0.614 0.000 0.807 34 A CB 0.798 19.148 19.000 -1.083 0.000 1.250 34 A HN 0.550 nan 8.150 nan 0.000 0.468 35 W N 1.970 123.063 121.300 -0.345 0.000 2.393 35 W HA 0.419 5.080 4.660 0.001 0.000 0.315 35 W C -0.287 175.990 176.519 -0.403 0.000 1.009 35 W CA -0.322 56.596 57.345 -0.711 0.000 1.313 35 W CB 1.353 29.975 29.460 -1.397 0.000 1.269 35 W HN 0.624 nan 8.180 nan 0.000 0.420 36 N N 1.478 120.168 118.700 -0.016 0.000 2.430 36 N HA 0.386 5.126 4.740 0.001 0.000 0.298 36 N C -1.340 174.188 175.510 0.029 0.000 1.130 36 N CA -0.633 52.547 53.050 0.216 0.000 0.894 36 N CB 1.685 40.376 38.487 0.339 0.000 1.209 36 N HN 0.285 nan 8.380 nan 0.000 0.503 37 W N 1.364 122.852 121.300 0.314 0.000 2.429 37 W HA 0.579 5.241 4.660 0.005 0.000 0.314 37 W C -0.086 176.506 176.519 0.122 0.000 1.062 37 W CA -0.439 57.042 57.345 0.228 0.000 1.211 37 W CB 0.872 30.451 29.460 0.199 0.000 1.305 37 W HN 0.190 nan 8.180 nan 0.000 0.476 38 I N 3.813 124.611 120.570 0.380 0.000 2.689 38 I HA 0.543 4.714 4.170 0.001 0.000 0.299 38 I C -0.281 175.972 176.117 0.226 0.000 1.059 38 I CA -1.389 60.078 61.300 0.279 0.000 1.055 38 I CB 2.004 40.181 38.000 0.294 0.000 1.243 38 I HN 0.388 nan 8.210 nan 0.000 0.425 39 R N 3.936 124.409 120.500 -0.045 0.000 2.750 39 R HA 0.642 4.982 4.340 0.001 0.000 0.281 39 R C -1.266 174.811 176.300 -0.371 0.000 0.972 39 R CA -0.951 54.926 56.100 -0.371 0.000 0.912 39 R CB 1.925 31.608 30.300 -1.029 0.000 1.187 39 R HN 0.553 nan 8.270 nan 0.000 0.464 40 Q N 2.634 122.273 119.800 -0.268 0.000 2.333 40 Q HA 0.322 4.663 4.340 0.001 0.000 0.265 40 Q C -1.422 174.434 176.000 -0.241 0.000 0.989 40 Q CA -0.738 54.962 55.803 -0.171 0.000 0.842 40 Q CB 0.990 29.776 28.738 0.078 0.000 1.262 40 Q HN 0.524 nan 8.270 nan 0.000 0.451 41 F N 3.992 123.950 119.950 0.013 0.000 2.406 41 F HA 0.335 4.863 4.527 0.002 0.000 0.327 41 F C -1.660 174.162 175.800 0.037 0.000 1.153 41 F CA -2.111 55.898 58.000 0.017 0.000 1.218 41 F CB 0.042 39.052 39.000 0.017 0.000 1.215 41 F HN 0.507 nan 8.300 nan 0.000 0.570 42 P HA 0.110 nan 4.420 nan 0.000 0.258 42 P C 0.580 177.968 177.300 0.147 0.000 1.172 42 P CA 1.495 64.694 63.100 0.165 0.000 0.762 42 P CB 0.169 31.962 31.700 0.154 0.000 0.764 43 G N 3.331 112.198 108.800 0.110 0.000 2.213 43 G HA2 -0.253 3.707 3.960 0.001 0.000 0.226 43 G HA3 -0.253 3.707 3.960 0.001 0.000 0.226 43 G C 0.686 175.638 174.900 0.086 0.000 0.992 43 G CA 0.154 45.307 45.100 0.088 0.000 0.632 43 G HN 0.482 nan 8.290 nan 0.000 0.511 44 N N -1.127 117.636 118.700 0.105 0.000 2.997 44 N HA -0.126 4.614 4.740 0.001 0.000 0.214 44 N C 0.403 175.961 175.510 0.080 0.000 0.904 44 N CA 1.525 54.620 53.050 0.074 0.000 1.021 44 N CB -0.987 37.523 38.487 0.038 0.000 1.040 44 N HN 0.750 nan 8.380 nan 0.000 0.573 45 K N 1.021 121.505 120.400 0.139 0.000 2.451 45 K HA 0.165 4.485 4.320 0.001 0.000 0.280 45 K C 0.247 176.963 176.600 0.194 0.000 1.020 45 K CA 0.385 56.775 56.287 0.172 0.000 1.008 45 K CB 0.449 33.084 32.500 0.224 0.000 0.917 45 K HN 0.136 nan 8.250 nan 0.000 0.478 46 L N 2.855 124.149 121.223 0.120 0.000 2.317 46 L HA 0.333 4.673 4.340 0.001 0.000 0.281 46 L C 0.027 176.978 176.870 0.136 0.000 1.024 46 L CA -0.353 54.528 54.840 0.067 0.000 0.810 46 L CB 1.483 43.547 42.059 0.007 0.000 1.240 46 L HN 0.658 nan 8.230 nan 0.000 0.427 47 E N 2.268 122.530 120.200 0.104 0.000 2.234 47 E HA 0.169 4.519 4.350 0.001 0.000 0.266 47 E C -1.785 174.942 176.600 0.212 0.000 0.877 47 E CA -0.808 55.709 56.400 0.196 0.000 0.758 47 E CB 1.632 31.504 29.700 0.286 0.000 1.170 47 E HN 0.496 nan 8.360 nan 0.000 0.415 48 W N 7.000 128.356 121.300 0.093 0.000 2.345 48 W HA 0.228 4.888 4.660 0.000 0.000 0.308 48 W C 0.198 176.815 176.519 0.164 0.000 1.273 48 W CA -0.222 57.196 57.345 0.122 0.000 1.243 48 W CB 0.748 30.277 29.460 0.116 0.000 1.260 48 W HN 0.717 nan 8.180 nan 0.000 0.509 49 M N 4.661 124.044 119.600 -0.361 0.000 2.299 49 M HA 0.329 4.809 4.480 0.001 0.000 0.264 49 M C 1.118 176.940 176.300 -0.797 0.000 1.095 49 M CA 1.330 56.420 55.300 -0.349 0.000 1.165 49 M CB -0.228 32.356 32.600 -0.028 0.000 1.349 49 M HN 0.562 nan 8.290 nan 0.000 0.446 50 G N -0.563 107.527 108.800 -1.183 0.000 2.324 50 G HA2 0.369 4.329 3.960 0.001 0.000 0.293 50 G HA3 0.369 4.329 3.960 0.001 0.000 0.293 50 G C -2.320 172.511 174.900 -0.114 0.000 1.297 50 G CA -0.773 43.744 45.100 -0.971 0.000 0.853 50 G HN 0.279 nan 8.290 nan 0.000 0.535 51 Y N -1.447 118.947 120.300 0.158 0.000 2.625 51 Y HA 0.861 5.413 4.550 0.002 0.000 0.338 51 Y C -1.259 174.746 175.900 0.176 0.000 1.123 51 Y CA -2.334 55.914 58.100 0.247 0.000 1.046 51 Y CB 1.394 40.034 38.460 0.299 0.000 1.299 51 Y HN 0.816 nan 8.280 nan 0.000 0.464 52 I N 3.166 124.041 120.570 0.509 0.000 2.406 52 I HA 0.550 4.720 4.170 0.001 0.000 0.290 52 I C -0.118 176.175 176.117 0.294 0.000 0.999 52 I CA -0.546 60.978 61.300 0.373 0.000 1.124 52 I CB 1.485 39.647 38.000 0.270 0.000 1.289 52 I HN 0.947 nan 8.210 nan 0.000 0.441 53 S N 5.463 121.293 115.700 0.216 0.000 2.645 53 S HA 0.094 4.564 4.470 0.001 0.000 0.266 53 S C 1.102 175.779 174.600 0.128 0.000 1.258 53 S CA -0.079 58.160 58.200 0.065 0.000 0.990 53 S CB 0.687 63.855 63.200 -0.054 0.000 0.967 53 S HN 0.734 nan 8.310 nan 0.000 0.556 54 Y N 0.587 120.998 120.300 0.186 0.000 2.298 54 Y HA -0.056 4.495 4.550 0.003 0.000 0.287 54 Y C 1.816 177.742 175.900 0.043 0.000 1.164 54 Y CA 1.222 59.403 58.100 0.136 0.000 1.229 54 Y CB -1.249 37.302 38.460 0.151 0.000 0.977 54 Y HN 0.633 nan 8.280 nan 0.000 0.538 55 S N -0.126 115.071 115.700 -0.838 0.000 2.634 55 S HA 0.578 5.049 4.470 0.001 0.000 0.221 55 S C 1.259 175.718 174.600 -0.235 0.000 0.952 55 S CA -0.061 57.788 58.200 -0.587 0.000 0.930 55 S CB -0.292 62.457 63.200 -0.752 0.000 0.780 55 S HN 1.265 nan 8.310 nan 0.000 0.498 56 A N 0.553 123.296 122.820 -0.128 0.000 3.080 56 A HA -0.176 4.144 4.320 0.001 0.000 0.254 56 A C 0.074 177.664 177.584 0.010 0.000 1.277 56 A CA 0.498 52.523 52.037 -0.020 0.000 1.065 56 A CB -2.556 16.439 19.000 -0.007 0.000 1.160 56 A HN 0.577 nan 8.150 nan 0.000 0.886 57 N N 1.561 120.260 118.700 -0.000 0.000 2.514 57 N HA 0.437 5.178 4.740 0.001 0.000 0.277 57 N C 0.328 175.899 175.510 0.101 0.000 1.126 57 N CA 0.979 54.052 53.050 0.039 0.000 0.978 57 N CB 1.119 39.631 38.487 0.042 0.000 1.106 57 N HN 0.744 nan 8.380 nan 0.000 0.461 58 T N -0.067 114.473 114.554 -0.023 0.000 2.902 58 T HA 0.600 4.951 4.350 0.001 0.000 0.283 58 T C -0.006 174.418 174.700 -0.460 0.000 1.009 58 T CA -0.931 61.039 62.100 -0.216 0.000 1.051 58 T CB 1.754 70.397 68.868 -0.375 0.000 0.999 58 T HN 0.187 nan 8.240 nan 0.000 0.474 59 R N 1.512 121.591 120.500 -0.701 0.000 2.621 59 R HA 0.478 4.818 4.340 0.001 0.000 0.284 59 R C -1.754 174.210 176.300 -0.560 0.000 0.998 59 R CA -0.682 55.052 56.100 -0.610 0.000 0.895 59 R CB 1.821 31.755 30.300 -0.610 0.000 1.195 59 R HN 0.753 nan 8.270 nan 0.000 0.450 60 Y N 0.082 120.332 120.300 -0.083 0.000 2.499 60 Y HA 0.311 4.861 4.550 0.001 0.000 0.347 60 Y C 0.732 176.596 175.900 -0.061 0.000 0.987 60 Y CA -1.339 56.647 58.100 -0.191 0.000 1.044 60 Y CB 1.223 39.626 38.460 -0.095 0.000 1.245 60 Y HN 0.399 nan 8.280 nan 0.000 0.461 61 N N 3.708 122.398 118.700 -0.016 0.000 2.411 61 N HA 0.009 4.749 4.740 0.001 0.000 0.261 61 N C -1.924 173.681 175.510 0.159 0.000 1.248 61 N CA -0.914 52.250 53.050 0.189 0.000 0.885 61 N CB 1.168 39.733 38.487 0.131 0.000 1.062 61 N HN 0.357 nan 8.380 nan 0.000 0.471 62 P HA -0.153 nan 4.420 nan 0.000 0.218 62 P C 1.230 178.584 177.300 0.091 0.000 1.146 62 P CA 1.340 64.514 63.100 0.123 0.000 0.813 62 P CB 0.104 31.872 31.700 0.114 0.000 0.778 63 S N -1.497 114.260 115.700 0.096 0.000 2.474 63 S HA -0.059 4.412 4.470 0.001 0.000 0.235 63 S C 1.518 176.150 174.600 0.054 0.000 0.997 63 S CA 0.962 59.206 58.200 0.074 0.000 0.949 63 S CB -1.133 62.120 63.200 0.089 0.000 0.766 63 S HN 0.144 nan 8.310 nan 0.000 0.517 64 L N -0.089 121.159 121.223 0.042 0.000 2.766 64 L HA 0.385 4.725 4.340 0.001 0.000 0.242 64 L C 2.147 178.988 176.870 -0.048 0.000 1.136 64 L CA -0.105 54.733 54.840 -0.002 0.000 0.933 64 L CB -0.058 41.988 42.059 -0.021 0.000 1.241 64 L HN 0.191 nan 8.230 nan 0.000 0.522 65 K N 1.404 121.801 120.400 -0.005 0.000 2.059 65 K HA -0.253 4.067 4.320 0.001 0.000 0.212 65 K C 2.220 178.791 176.600 -0.049 0.000 1.050 65 K CA 2.210 58.493 56.287 -0.006 0.000 0.927 65 K CB -0.040 32.501 32.500 0.069 0.000 0.714 65 K HN 0.356 nan 8.250 nan 0.000 0.447 66 S N -0.301 115.382 115.700 -0.027 0.000 2.474 66 S HA -0.061 4.409 4.470 0.001 0.000 0.235 66 S C 1.581 176.147 174.600 -0.058 0.000 0.997 66 S CA 0.634 58.817 58.200 -0.029 0.000 0.949 66 S CB -0.097 63.097 63.200 -0.011 0.000 0.766 66 S HN 0.371 nan 8.310 nan 0.000 0.517 67 R N -0.589 119.859 120.500 -0.087 0.000 2.469 67 R HA 0.507 4.848 4.340 0.001 0.000 0.250 67 R C 0.018 176.228 176.300 -0.150 0.000 0.909 67 R CA -0.073 55.972 56.100 -0.092 0.000 1.050 67 R CB 0.493 30.757 30.300 -0.059 0.000 1.256 67 R HN 0.404 nan 8.270 nan 0.000 0.550 68 I N 0.584 121.002 120.570 -0.253 0.000 2.493 68 I HA 0.310 4.481 4.170 0.001 0.000 0.298 68 I C -1.031 174.777 176.117 -0.515 0.000 0.998 68 I CA -0.501 60.574 61.300 -0.374 0.000 1.137 68 I CB 2.027 39.759 38.000 -0.446 0.000 1.310 68 I HN -0.126 nan 8.210 nan 0.000 0.445 69 S N 6.995 122.494 115.700 -0.335 0.000 2.548 69 S HA 0.644 5.114 4.470 0.001 0.000 0.276 69 S C -1.102 173.527 174.600 0.048 0.000 1.129 69 S CA -0.578 57.520 58.200 -0.171 0.000 0.931 69 S CB 1.186 64.362 63.200 -0.040 0.000 1.068 69 S HN 0.473 nan 8.310 nan 0.000 0.480 70 I N 4.042 124.816 120.570 0.340 0.000 2.406 70 I HA 0.498 4.668 4.170 0.001 0.000 0.290 70 I C 0.278 176.643 176.117 0.413 0.000 0.999 70 I CA -0.321 61.247 61.300 0.446 0.000 1.124 70 I CB 2.251 40.625 38.000 0.623 0.000 1.289 70 I HN 0.789 nan 8.210 nan 0.000 0.441 71 T N 3.170 117.987 114.554 0.439 0.000 2.804 71 T HA 0.840 5.190 4.350 0.001 0.000 0.290 71 T C -0.617 174.385 174.700 0.504 0.000 1.099 71 T CA -1.009 61.335 62.100 0.406 0.000 1.011 71 T CB 2.372 71.435 68.868 0.326 0.000 1.291 71 T HN 0.774 nan 8.240 nan 0.000 0.523 72 R N -0.481 120.282 120.500 0.439 0.000 2.752 72 R HA 0.696 5.037 4.340 0.001 0.000 0.271 72 R C -2.195 174.328 176.300 0.372 0.000 1.026 72 R CA -0.897 55.394 56.100 0.318 0.000 0.901 72 R CB 1.339 31.725 30.300 0.143 0.000 1.243 72 R HN 0.615 nan 8.270 nan 0.000 0.463 73 D N 1.110 121.674 120.400 0.273 0.000 2.421 73 D HA 0.117 4.758 4.640 0.001 0.000 0.254 73 D C 0.501 176.848 176.300 0.078 0.000 1.238 73 D CA -0.384 53.755 54.000 0.231 0.000 0.919 73 D CB 2.000 43.027 40.800 0.380 0.000 1.152 73 D HN 0.673 nan 8.370 nan 0.000 0.552 74 T N -0.116 114.461 114.554 0.039 0.000 2.915 74 T HA -0.153 4.198 4.350 0.001 0.000 0.269 74 T C 1.816 176.506 174.700 -0.017 0.000 1.071 74 T CA 1.370 63.460 62.100 -0.017 0.000 1.132 74 T CB -0.138 68.718 68.868 -0.021 0.000 0.878 74 T HN 0.260 nan 8.240 nan 0.000 0.479 75 S N 1.589 117.296 115.700 0.012 0.000 2.423 75 S HA 0.008 4.479 4.470 0.001 0.000 0.231 75 S C 1.861 176.465 174.600 0.006 0.000 1.014 75 S CA 0.565 58.769 58.200 0.007 0.000 0.965 75 S CB -0.363 62.848 63.200 0.019 0.000 0.785 75 S HN 0.607 nan 8.310 nan 0.000 0.495 76 K N 0.415 120.827 120.400 0.021 0.000 2.358 76 K HA 0.264 4.585 4.320 0.001 0.000 0.200 76 K C 0.032 176.622 176.600 -0.017 0.000 1.030 76 K CA 0.095 56.394 56.287 0.021 0.000 1.097 76 K CB 0.070 32.614 32.500 0.073 0.000 0.862 76 K HN 0.339 nan 8.250 nan 0.000 0.534 77 N N 2.515 121.185 118.700 -0.049 0.000 2.714 77 N HA -0.201 4.540 4.740 0.001 0.000 0.253 77 N C -1.477 173.963 175.510 -0.116 0.000 1.024 77 N CA 0.769 53.754 53.050 -0.107 0.000 0.726 77 N CB -0.670 37.751 38.487 -0.110 0.000 0.908 77 N HN 0.293 nan 8.380 nan 0.000 0.542 78 Q N 0.040 119.759 119.800 -0.134 0.000 2.397 78 Q HA 0.656 4.996 4.340 0.001 0.000 0.275 78 Q C -0.735 175.009 176.000 -0.426 0.000 1.090 78 Q CA -0.969 54.665 55.803 -0.281 0.000 0.809 78 Q CB 1.514 30.060 28.738 -0.320 0.000 1.362 78 Q HN 0.320 nan 8.270 nan 0.000 0.431 79 F N -0.818 118.737 119.950 -0.657 0.000 2.603 79 F HA 0.848 5.374 4.527 -0.000 0.000 0.317 79 F C -1.581 173.953 175.800 -0.442 0.000 1.066 79 F CA -1.229 56.452 58.000 -0.531 0.000 0.941 79 F CB 1.075 40.029 39.000 -0.078 0.000 1.291 79 F HN 0.330 nan 8.300 nan 0.000 0.472 80 F N 1.800 122.008 119.950 0.431 0.000 2.576 80 F HA 0.670 5.199 4.527 0.003 0.000 0.313 80 F C -1.084 174.785 175.800 0.116 0.000 1.078 80 F CA -1.075 57.050 58.000 0.208 0.000 0.921 80 F CB 2.069 41.117 39.000 0.080 0.000 1.232 80 F HN 0.613 nan 8.300 nan 0.000 0.459 81 L N 2.306 123.364 121.223 -0.275 0.000 2.313 81 L HA 0.606 4.947 4.340 0.001 0.000 0.283 81 L C -0.934 175.733 176.870 -0.337 0.000 1.013 81 L CA -0.393 54.068 54.840 -0.631 0.000 0.816 81 L CB 1.660 42.734 42.059 -1.642 0.000 1.236 81 L HN 0.731 nan 8.230 nan 0.000 0.419 82 Q N 3.880 123.559 119.800 -0.202 0.000 2.333 82 Q HA 0.623 4.963 4.340 0.001 0.000 0.268 82 Q C -1.904 173.982 176.000 -0.189 0.000 1.007 82 Q CA -0.542 55.150 55.803 -0.185 0.000 0.810 82 Q CB 1.699 30.366 28.738 -0.117 0.000 1.264 82 Q HN 0.721 nan 8.270 nan 0.000 0.452 83 L N 4.659 125.769 121.223 -0.188 0.000 2.343 83 L HA 0.569 4.909 4.340 0.001 0.000 0.278 83 L C -1.364 175.442 176.870 -0.106 0.000 0.996 83 L CA -0.246 54.510 54.840 -0.140 0.000 0.831 83 L CB 1.345 43.334 42.059 -0.118 0.000 1.232 83 L HN 0.666 nan 8.230 nan 0.000 0.413 84 N N 2.089 120.737 118.700 -0.087 0.000 2.458 84 N HA 0.338 5.079 4.740 0.001 0.000 0.271 84 N C 0.020 175.505 175.510 -0.041 0.000 1.210 84 N CA -0.190 52.821 53.050 -0.065 0.000 0.978 84 N CB 1.351 39.801 38.487 -0.062 0.000 1.206 84 N HN 0.578 nan 8.380 nan 0.000 0.536 85 S N -1.158 114.523 115.700 -0.031 0.000 3.550 85 S HA -0.124 4.346 4.470 0.001 0.000 0.372 85 S C 0.448 175.045 174.600 -0.004 0.000 0.966 85 S CA 0.404 58.594 58.200 -0.016 0.000 1.229 85 S CB -1.961 61.231 63.200 -0.014 0.000 0.917 85 S HN 0.522 nan 8.310 nan 0.000 0.496 86 V N -0.526 119.386 119.914 -0.003 0.000 2.924 86 V HA 0.826 4.947 4.120 0.001 0.000 0.305 86 V C 0.709 176.821 176.094 0.030 0.000 1.073 86 V CA 0.159 62.470 62.300 0.018 0.000 1.098 86 V CB 1.465 33.297 31.823 0.014 0.000 1.000 86 V HN 0.706 nan 8.190 nan 0.000 0.484 87 T N -0.361 114.223 114.554 0.050 0.000 2.888 87 T HA 0.529 4.879 4.350 0.001 0.000 0.288 87 T C 1.019 175.764 174.700 0.074 0.000 1.063 87 T CA -0.084 62.046 62.100 0.050 0.000 1.010 87 T CB 1.304 70.196 68.868 0.040 0.000 1.214 87 T HN 1.575 nan 8.240 nan 0.000 0.533 88 V N -0.773 119.183 119.914 0.069 0.000 2.546 88 V HA -0.134 3.986 4.120 0.001 0.000 0.254 88 V C 2.105 178.261 176.094 0.104 0.000 1.076 88 V CA 1.714 64.067 62.300 0.088 0.000 1.087 88 V CB -1.218 30.646 31.823 0.069 0.000 0.674 88 V HN 0.850 nan 8.190 nan 0.000 0.470 89 E N 0.566 120.816 120.200 0.083 0.000 2.401 89 E HA -0.160 4.191 4.350 0.001 0.000 0.199 89 E C 1.442 178.157 176.600 0.190 0.000 1.023 89 E CA 1.264 57.713 56.400 0.081 0.000 0.859 89 E CB -0.301 29.416 29.700 0.029 0.000 0.780 89 E HN 0.745 nan 8.360 nan 0.000 0.523 90 D N 0.637 121.165 120.400 0.212 0.000 2.339 90 D HA -0.004 4.636 4.640 0.001 0.000 0.217 90 D C 0.009 176.511 176.300 0.337 0.000 1.050 90 D CA 0.233 54.414 54.000 0.302 0.000 0.856 90 D CB 0.215 41.148 40.800 0.222 0.000 0.922 90 D HN -0.053 nan 8.370 nan 0.000 0.518 91 T N 1.590 116.311 114.554 0.278 0.000 2.829 91 T HA 0.409 4.759 4.350 0.001 0.000 0.293 91 T C 0.233 175.093 174.700 0.267 0.000 0.970 91 T CA 0.069 62.323 62.100 0.257 0.000 1.168 91 T CB 0.840 69.832 68.868 0.207 0.000 0.911 91 T HN 0.147 nan 8.240 nan 0.000 0.535 92 A N 3.275 126.222 122.820 0.212 0.000 2.544 92 A HA 0.636 4.957 4.320 0.001 0.000 0.291 92 A C -0.424 177.162 177.584 0.002 0.000 1.055 92 A CA -1.036 50.988 52.037 -0.022 0.000 0.651 92 A CB 0.883 19.576 19.000 -0.511 0.000 1.296 92 A HN 0.536 nan 8.150 nan 0.000 0.431 93 T N 1.544 116.032 114.554 -0.111 0.000 2.744 93 T HA 0.558 4.909 4.350 0.001 0.000 0.291 93 T C -1.133 173.433 174.700 -0.223 0.000 0.957 93 T CA 0.490 62.540 62.100 -0.083 0.000 1.002 93 T CB -0.134 68.690 68.868 -0.073 0.000 0.919 93 T HN 0.327 nan 8.240 nan 0.000 0.468 94 Y N 2.251 122.456 120.300 -0.159 0.000 2.323 94 Y HA 0.487 5.037 4.550 0.001 0.000 0.331 94 Y C -0.277 175.574 175.900 -0.083 0.000 1.092 94 Y CA -0.869 57.236 58.100 0.007 0.000 1.150 94 Y CB 0.885 39.382 38.460 0.062 0.000 1.200 94 Y HN 0.575 nan 8.280 nan 0.000 0.472 95 Y N 1.536 122.078 120.300 0.403 0.000 2.409 95 Y HA 0.519 5.070 4.550 0.002 0.000 0.343 95 Y C -0.070 175.925 175.900 0.158 0.000 0.973 95 Y CA -1.399 56.898 58.100 0.329 0.000 1.064 95 Y CB 1.372 40.083 38.460 0.419 0.000 1.207 95 Y HN 0.707 nan 8.280 nan 0.000 0.452 96 c N 0.933 119.536 118.600 0.006 0.000 2.366 96 c HA 1.021 5.592 4.570 0.001 0.000 0.345 96 c C 0.010 174.010 174.090 -0.149 0.000 1.209 96 c CA -0.674 55.421 56.329 -0.390 0.000 2.050 96 c CB 0.132 42.092 42.510 -0.918 0.000 2.359 96 c HN 1.023 nan 8.230 nan 0.000 0.527 97 A N 2.068 124.739 122.820 -0.249 0.000 2.594 97 A HA 0.815 5.135 4.320 0.001 0.000 0.295 97 A C -0.428 176.927 177.584 -0.381 0.000 1.071 97 A CA -0.299 51.420 52.037 -0.529 0.000 0.685 97 A CB 1.011 19.166 19.000 -1.410 0.000 1.285 97 A HN 0.940 nan 8.150 nan 0.000 0.405 98 T N 1.604 115.856 114.554 -0.504 0.000 2.799 98 T HA 0.626 4.976 4.350 0.001 0.000 0.286 98 T C 0.109 174.356 174.700 -0.756 0.000 0.973 98 T CA 0.300 61.943 62.100 -0.762 0.000 1.035 98 T CB 1.348 69.750 68.868 -0.776 0.000 0.932 98 T HN 1.338 nan 8.240 nan 0.000 0.469 99 A N 2.165 124.477 122.820 -0.846 0.000 2.271 99 A HA 0.814 5.135 4.320 0.001 0.000 0.317 99 A C 0.803 177.903 177.584 -0.807 0.000 1.245 99 A CA -0.319 51.106 52.037 -1.019 0.000 0.857 99 A CB 0.842 19.241 19.000 -1.001 0.000 1.175 99 A HN 0.981 nan 8.150 nan 0.000 0.512 100 G N 1.596 109.926 108.800 -0.784 0.000 2.574 100 G HA2 0.240 4.201 3.960 0.001 0.000 0.158 100 G HA3 0.240 4.201 3.960 0.001 0.000 0.158 100 G C 0.049 174.712 174.900 -0.396 0.000 1.494 100 G CA -0.415 44.376 45.100 -0.515 0.000 0.742 100 G HN 0.569 nan 8.290 nan 0.000 0.718 101 R N 1.552 121.801 120.500 -0.419 0.000 2.369 101 R HA 0.497 4.837 4.340 0.001 0.000 0.310 101 R C 0.731 176.825 176.300 -0.342 0.000 1.141 101 R CA 0.522 56.439 56.100 -0.304 0.000 1.116 101 R CB 0.555 30.723 30.300 -0.220 0.000 1.135 101 R HN 0.841 nan 8.270 nan 0.000 0.529 102 G N 2.086 110.676 108.800 -0.350 0.000 2.562 102 G HA2 -0.325 3.635 3.960 0.001 0.000 0.250 102 G HA3 -0.325 3.635 3.960 0.001 0.000 0.250 102 G C -0.464 174.092 174.900 -0.573 0.000 1.269 102 G CA -0.419 44.502 45.100 -0.299 0.000 0.919 102 G HN 0.493 nan 8.290 nan 0.000 0.574 103 F N 2.222 122.068 119.950 -0.173 0.000 2.389 103 F HA 0.430 4.956 4.527 -0.002 0.000 0.327 103 F C -0.961 174.749 175.800 -0.150 0.000 1.204 103 F CA -1.071 56.814 58.000 -0.191 0.000 1.209 103 F CB 1.747 40.773 39.000 0.044 0.000 1.460 103 F HN 0.239 nan 8.300 nan 0.000 0.537 104 P HA -0.071 nan 4.420 nan 0.000 0.225 104 P C -0.650 176.391 177.300 -0.431 0.000 1.156 104 P CA 1.114 63.888 63.100 -0.542 0.000 0.787 104 P CB 0.251 31.267 31.700 -1.140 0.000 0.802 105 Y N -1.485 118.761 120.300 -0.091 0.000 2.442 105 Y HA 0.522 5.070 4.550 -0.004 0.000 0.344 105 Y C -0.587 175.239 175.900 -0.123 0.000 0.976 105 Y CA -1.156 56.929 58.100 -0.026 0.000 1.040 105 Y CB 0.995 39.391 38.460 -0.108 0.000 1.228 105 Y HN -0.167 nan 8.280 nan 0.000 0.451 106 W N 0.730 122.139 121.300 0.182 0.000 3.129 106 W HA 0.664 5.322 4.660 -0.004 0.000 0.333 106 W C 0.342 176.959 176.519 0.164 0.000 1.141 106 W CA -1.155 56.279 57.345 0.148 0.000 1.224 106 W CB 1.921 31.433 29.460 0.085 0.000 1.393 106 W HN 0.780 nan 8.180 nan 0.000 0.499 107 G N 0.980 110.005 108.800 0.375 0.000 2.683 107 G HA2 0.195 4.155 3.960 0.001 0.000 0.260 107 G HA3 0.195 4.155 3.960 0.001 0.000 0.260 107 G C 0.244 175.358 174.900 0.357 0.000 1.238 107 G CA -0.182 45.091 45.100 0.288 0.000 0.934 107 G HN 0.511 nan 8.290 nan 0.000 0.534 108 Q N -0.526 119.409 119.800 0.225 0.000 2.389 108 Q HA 0.335 4.675 4.340 0.001 0.000 0.204 108 Q C 1.234 177.324 176.000 0.149 0.000 0.944 108 Q CA 0.734 56.652 55.803 0.193 0.000 0.908 108 Q CB -0.066 28.735 28.738 0.104 0.000 1.002 108 Q HN 1.300 nan 8.270 nan 0.000 0.493 109 G N -0.386 108.400 108.800 -0.023 0.000 2.721 109 G HA2 -0.080 3.881 3.960 0.001 0.000 0.686 109 G HA3 -0.080 3.881 3.960 0.001 0.000 0.686 109 G C -0.669 174.088 174.900 -0.238 0.000 1.236 109 G CA -0.273 44.477 45.100 -0.582 0.000 0.786 109 G HN 0.124 nan 8.290 nan 0.000 0.616 110 T N 1.220 115.653 114.554 -0.201 0.000 2.928 110 T HA 0.531 4.882 4.350 0.001 0.000 0.296 110 T C -0.196 174.498 174.700 -0.009 0.000 1.000 110 T CA -0.423 61.641 62.100 -0.060 0.000 0.989 110 T CB 1.111 69.975 68.868 -0.006 0.000 1.005 110 T HN 1.485 nan 8.240 nan 0.000 0.442 111 L N 6.539 127.755 121.223 -0.011 0.000 2.410 111 L HA 0.620 4.960 4.340 0.001 0.000 0.273 111 L C -0.885 176.009 176.870 0.039 0.000 1.152 111 L CA 0.353 55.211 54.840 0.031 0.000 0.855 111 L CB 0.622 42.681 42.059 -0.001 0.000 1.129 111 L HN 0.451 nan 8.230 nan 0.000 0.463 112 V N 4.304 124.287 119.914 0.114 0.000 2.444 112 V HA 0.434 4.555 4.120 0.001 0.000 0.294 112 V C 0.004 176.156 176.094 0.096 0.000 1.022 112 V CA -0.608 61.718 62.300 0.043 0.000 0.850 112 V CB 1.644 33.398 31.823 -0.116 0.000 0.992 112 V HN 0.839 nan 8.190 nan 0.000 0.426 113 T N 4.339 118.922 114.554 0.048 0.000 2.799 113 T HA 0.519 4.870 4.350 0.001 0.000 0.286 113 T C -0.151 174.610 174.700 0.101 0.000 0.973 113 T CA -0.359 61.795 62.100 0.090 0.000 1.035 113 T CB 1.591 70.487 68.868 0.047 0.000 0.932 113 T HN 0.352 nan 8.240 nan 0.000 0.469 114 V N 3.386 123.380 119.914 0.133 0.000 2.350 114 V HA 0.721 4.842 4.120 0.001 0.000 0.276 114 V C 0.135 176.320 176.094 0.152 0.000 1.028 114 V CA -0.323 62.049 62.300 0.119 0.000 0.860 114 V CB 1.004 32.888 31.823 0.101 0.000 0.990 114 V HN 0.966 nan 8.190 nan 0.000 0.453 115 S N 3.453 119.252 115.700 0.165 0.000 2.543 115 S HA 0.635 5.106 4.470 0.001 0.000 0.274 115 S C 0.387 175.060 174.600 0.120 0.000 1.149 115 S CA 0.236 58.538 58.200 0.170 0.000 0.866 115 S CB 1.920 65.324 63.200 0.341 0.000 1.111 115 S HN 0.954 nan 8.310 nan 0.000 0.457 116 A N 2.111 124.959 122.820 0.046 0.000 2.251 116 A HA 0.683 5.004 4.320 0.001 0.000 0.209 116 A C 1.121 178.686 177.584 -0.031 0.000 1.187 116 A CA 0.656 52.701 52.037 0.014 0.000 0.823 116 A CB -0.783 18.213 19.000 -0.006 0.000 0.846 116 A HN 1.406 nan 8.150 nan 0.000 0.486 117 A N 0.513 123.268 122.820 -0.109 0.000 2.483 117 A HA 0.376 4.696 4.320 0.001 0.000 0.238 117 A C 0.522 178.019 177.584 -0.144 0.000 1.070 117 A CA -0.105 51.745 52.037 -0.310 0.000 0.770 117 A CB -0.001 18.463 19.000 -0.894 0.000 1.008 117 A HN 0.490 nan 8.150 nan 0.000 0.497 118 K N 1.519 121.844 120.400 -0.125 0.000 2.298 118 K HA 0.217 4.538 4.320 0.001 0.000 0.280 118 K C -0.370 176.332 176.600 0.170 0.000 1.032 118 K CA -0.101 56.200 56.287 0.023 0.000 0.958 118 K CB 0.296 32.795 32.500 -0.001 0.000 0.978 118 K HN 0.630 nan 8.250 nan 0.000 0.472 119 T N 3.612 118.307 114.554 0.234 0.000 2.853 119 T HA 0.083 4.434 4.350 0.001 0.000 0.298 119 T C -0.587 174.264 174.700 0.252 0.000 0.978 119 T CA 0.144 62.429 62.100 0.309 0.000 1.152 119 T CB 0.573 69.562 68.868 0.201 0.000 0.914 119 T HN 0.602 nan 8.240 nan 0.000 0.539 120 T N 2.541 117.291 114.554 0.327 0.000 2.921 120 T HA 0.615 4.966 4.350 0.001 0.000 0.297 120 T C -0.086 174.768 174.700 0.258 0.000 1.013 120 T CA -0.739 61.502 62.100 0.235 0.000 0.990 120 T CB 1.584 70.559 68.868 0.178 0.000 1.023 120 T HN 0.719 nan 8.240 nan 0.000 0.447 121 A N 4.766 127.697 122.820 0.185 0.000 2.388 121 A HA 0.702 5.023 4.320 0.001 0.000 0.257 121 A C -2.195 175.421 177.584 0.052 0.000 1.095 121 A CA -1.356 50.772 52.037 0.152 0.000 0.791 121 A CB -0.202 18.867 19.000 0.115 0.000 1.029 121 A HN 0.548 nan 8.150 nan 0.000 0.489 122 P HA 0.212 nan 4.420 nan 0.000 0.274 122 P C -0.491 176.753 177.300 -0.094 0.000 1.231 122 P CA -0.205 62.868 63.100 -0.045 0.000 0.790 122 P CB 0.954 32.538 31.700 -0.194 0.000 0.951 123 S N 0.447 116.056 115.700 -0.151 0.000 2.480 123 S HA 0.340 4.811 4.470 0.001 0.000 0.286 123 S C -0.061 174.180 174.600 -0.600 0.000 1.180 123 S CA -0.558 57.416 58.200 -0.377 0.000 1.075 123 S CB 0.534 63.482 63.200 -0.420 0.000 0.996 123 S HN 0.188 nan 8.310 nan 0.000 0.487 124 V N 5.051 124.642 119.914 -0.538 0.000 2.334 124 V HA 0.371 4.491 4.120 0.001 0.000 0.281 124 V C -1.324 174.578 176.094 -0.319 0.000 1.016 124 V CA -0.690 61.383 62.300 -0.377 0.000 0.832 124 V CB 0.107 31.808 31.823 -0.203 0.000 0.999 124 V HN 0.739 nan 8.190 nan 0.000 0.439 125 Y N 6.200 126.515 120.300 0.024 0.000 2.360 125 Y HA 0.559 5.110 4.550 0.001 0.000 0.337 125 Y C -2.119 173.810 175.900 0.048 0.000 1.039 125 Y CA -3.556 54.566 58.100 0.036 0.000 1.109 125 Y CB 1.436 39.920 38.460 0.040 0.000 1.201 125 Y HN 0.406 nan 8.280 nan 0.000 0.458 126 P HA 0.205 nan 4.420 nan 0.000 0.276 126 P C -0.907 176.484 177.300 0.152 0.000 1.230 126 P CA -0.048 63.155 63.100 0.172 0.000 0.776 126 P CB 1.100 32.896 31.700 0.160 0.000 0.888 127 L N 2.560 123.864 121.223 0.135 0.000 2.295 127 L HA 0.682 5.023 4.340 0.001 0.000 0.281 127 L C 0.265 177.143 176.870 0.013 0.000 1.018 127 L CA -0.616 54.273 54.840 0.081 0.000 0.841 127 L CB 1.334 43.447 42.059 0.090 0.000 1.218 127 L HN 0.375 nan 8.230 nan 0.000 0.424 128 A N 4.951 127.781 122.820 0.016 0.000 2.386 128 A HA 0.926 5.247 4.320 0.001 0.000 0.311 128 A C -2.558 175.035 177.584 0.015 0.000 1.068 128 A CA -1.380 50.647 52.037 -0.017 0.000 0.743 128 A CB 1.242 20.315 19.000 0.122 0.000 1.258 128 A HN 0.423 nan 8.150 nan 0.000 0.429 129 P HA 0.217 nan 4.420 nan 0.000 0.269 129 P C 0.463 177.807 177.300 0.072 0.000 1.215 129 P CA -0.096 63.023 63.100 0.032 0.000 0.780 129 P CB 0.606 32.328 31.700 0.037 0.000 0.898 138 S N 0.953 116.661 115.700 0.013 0.000 2.599 138 S HA 0.854 5.325 4.470 0.001 0.000 0.287 138 S C -1.204 173.399 174.600 0.006 0.000 1.105 138 S CA -0.199 58.004 58.200 0.005 0.000 0.899 138 S CB 1.793 64.989 63.200 -0.007 0.000 1.100 138 S HN 1.003 nan 8.310 nan 0.000 0.482 139 V N 1.626 121.535 119.914 -0.008 0.000 2.656 139 V HA 0.739 4.860 4.120 0.001 0.000 0.307 139 V C -0.860 175.170 176.094 -0.106 0.000 1.051 139 V CA -0.117 62.166 62.300 -0.029 0.000 0.893 139 V CB 2.110 33.951 31.823 0.031 0.000 0.999 139 V HN 1.142 nan 8.190 nan 0.000 0.426 140 T N 7.957 122.438 114.554 -0.123 0.000 2.824 140 T HA 0.673 5.024 4.350 0.001 0.000 0.280 140 T C -0.387 174.163 174.700 -0.251 0.000 0.995 140 T CA -0.228 61.773 62.100 -0.166 0.000 1.009 140 T CB 1.074 69.892 68.868 -0.082 0.000 0.955 140 T HN 0.554 nan 8.240 nan 0.000 0.452 141 L N 1.326 122.345 121.223 -0.340 0.000 2.256 141 L HA 0.978 5.319 4.340 0.001 0.000 0.261 141 L C 0.561 177.314 176.870 -0.196 0.000 1.022 141 L CA -1.063 53.562 54.840 -0.359 0.000 0.828 141 L CB 2.170 43.876 42.059 -0.589 0.000 1.374 141 L HN 0.834 nan 8.230 nan 0.000 0.436 142 G N -1.050 107.759 108.800 0.015 0.000 2.550 142 G HA2 0.487 4.447 3.960 0.001 0.000 0.293 142 G HA3 0.487 4.447 3.960 0.001 0.000 0.293 142 G C -2.407 172.759 174.900 0.444 0.000 1.402 142 G CA -0.375 44.902 45.100 0.295 0.000 0.784 142 G HN 0.658 nan 8.290 nan 0.000 0.482 143 C N -0.077 119.466 119.300 0.405 0.000 2.609 143 C HA 0.803 5.263 4.460 0.001 0.000 0.313 143 C C -1.238 173.845 174.990 0.155 0.000 1.175 143 C CA -0.677 58.456 59.018 0.193 0.000 1.434 143 C CB 0.648 28.363 27.740 -0.041 0.000 2.005 143 C HN 0.890 nan 8.230 nan 0.000 0.471 144 L N 6.458 127.763 121.223 0.136 0.000 2.319 144 L HA 0.733 5.073 4.340 0.001 0.000 0.281 144 L C -0.769 176.138 176.870 0.062 0.000 1.005 144 L CA -0.003 54.923 54.840 0.144 0.000 0.828 144 L CB 1.617 43.809 42.059 0.222 0.000 1.227 144 L HN 0.541 nan 8.230 nan 0.000 0.415 145 V N 5.448 125.398 119.914 0.060 0.000 2.328 145 V HA 0.510 4.630 4.120 0.001 0.000 0.278 145 V C -0.016 176.164 176.094 0.144 0.000 1.021 145 V CA -0.656 61.653 62.300 0.015 0.000 0.838 145 V CB 1.045 32.858 31.823 -0.017 0.000 0.999 145 V HN 0.713 nan 8.190 nan 0.000 0.447 146 K N 2.670 123.108 120.400 0.063 0.000 2.316 146 K HA 0.666 4.986 4.320 0.001 0.000 0.251 146 K C 0.679 177.344 176.600 0.108 0.000 0.934 146 K CA 0.077 56.434 56.287 0.117 0.000 0.802 146 K CB 1.857 34.456 32.500 0.165 0.000 1.171 146 K HN 0.889 nan 8.250 nan 0.000 0.426 147 G N 2.297 111.142 108.800 0.075 0.000 2.142 147 G HA2 -0.253 3.707 3.960 0.001 0.000 0.225 147 G HA3 -0.253 3.707 3.960 0.001 0.000 0.225 147 G C -0.735 174.221 174.900 0.092 0.000 1.015 147 G CA 0.762 45.895 45.100 0.057 0.000 0.716 147 G HN 0.610 nan 8.290 nan 0.000 0.508 148 Y N -1.786 118.542 120.300 0.045 0.000 2.567 148 Y HA 0.886 5.436 4.550 0.001 0.000 0.333 148 Y C -0.486 175.576 175.900 0.269 0.000 1.106 148 Y CA -2.963 55.136 58.100 -0.003 0.000 1.157 148 Y CB 1.491 39.727 38.460 -0.373 0.000 1.277 148 Y HN 0.428 nan 8.280 nan 0.000 0.490 149 F N 2.714 122.811 119.950 0.246 0.000 2.654 149 F HA 0.573 5.101 4.527 0.002 0.000 0.314 149 F C -3.002 173.063 175.800 0.441 0.000 1.116 149 F CA -1.995 56.205 58.000 0.333 0.000 1.017 149 F CB 2.250 41.356 39.000 0.176 0.000 1.285 149 F HN 0.454 nan 8.300 nan 0.000 0.448 150 P HA 0.233 nan 4.420 nan 0.000 0.284 150 P C -0.955 176.276 177.300 -0.114 0.000 1.292 150 P CA -0.285 62.396 63.100 -0.699 0.000 0.800 150 P CB 1.040 32.368 31.700 -0.621 0.000 1.188 151 E N 0.426 120.391 120.200 -0.391 0.000 2.408 151 E HA 0.169 4.520 4.350 0.001 0.000 0.259 151 E C -1.778 174.747 176.600 -0.125 0.000 1.110 151 E CA -0.928 55.315 56.400 -0.262 0.000 0.929 151 E CB -0.281 29.147 29.700 -0.454 0.000 0.971 151 E HN 0.415 nan 8.360 nan 0.000 0.438 152 P HA 0.208 nan 4.420 nan 0.000 0.283 152 P C -0.659 176.610 177.300 -0.053 0.000 1.271 152 P CA -0.514 62.543 63.100 -0.072 0.000 0.841 152 P CB 1.224 32.882 31.700 -0.070 0.000 1.122 153 V N -2.172 117.660 119.914 -0.135 0.000 2.881 153 V HA 0.842 4.962 4.120 0.001 0.000 0.316 153 V C -0.008 176.003 176.094 -0.138 0.000 1.070 153 V CA -0.713 61.460 62.300 -0.211 0.000 0.976 153 V CB 1.169 32.697 31.823 -0.492 0.000 1.038 153 V HN 0.759 nan 8.190 nan 0.000 0.446 154 T N 1.486 115.962 114.554 -0.130 0.000 2.856 154 T HA 0.785 5.136 4.350 0.001 0.000 0.283 154 T C -0.811 173.808 174.700 -0.134 0.000 1.008 154 T CA -0.576 61.460 62.100 -0.105 0.000 0.997 154 T CB 1.657 70.475 68.868 -0.083 0.000 0.992 154 T HN 1.090 nan 8.240 nan 0.000 0.454 155 L N 2.794 123.941 121.223 -0.128 0.000 2.438 155 L HA 0.743 5.083 4.340 0.001 0.000 0.270 155 L C -0.482 176.276 176.870 -0.186 0.000 0.972 155 L CA -0.326 54.398 54.840 -0.194 0.000 0.831 155 L CB 2.100 44.041 42.059 -0.196 0.000 1.273 155 L HN 1.172 nan 8.230 nan 0.000 0.405 156 T N -0.769 113.635 114.554 -0.251 0.000 2.887 156 T HA 0.625 4.976 4.350 0.001 0.000 0.292 156 T C -1.289 173.218 174.700 -0.321 0.000 1.087 156 T CA -0.631 61.368 62.100 -0.168 0.000 1.009 156 T CB 1.331 70.162 68.868 -0.060 0.000 1.203 156 T HN 0.522 nan 8.240 nan 0.000 0.518 157 W N 0.565 121.855 121.300 -0.018 0.000 2.632 157 W HA 0.544 5.204 4.660 -0.000 0.000 0.328 157 W C 0.065 176.581 176.519 -0.004 0.000 1.044 157 W CA -0.432 56.906 57.345 -0.012 0.000 1.225 157 W CB 0.927 30.375 29.460 -0.020 0.000 1.396 157 W HN 0.792 nan 8.180 nan 0.000 0.499 158 N N 1.600 120.445 118.700 0.240 0.000 2.716 158 N HA -0.251 4.490 4.740 0.001 0.000 0.250 158 N C 0.149 175.712 175.510 0.089 0.000 1.033 158 N CA 1.713 54.852 53.050 0.148 0.000 0.727 158 N CB -1.663 36.914 38.487 0.150 0.000 0.950 158 N HN 0.529 nan 8.380 nan 0.000 0.541 159 S N -3.164 112.568 115.700 0.054 0.000 3.586 159 S HA -0.125 4.345 4.470 0.001 0.000 0.309 159 S C 1.325 175.942 174.600 0.028 0.000 1.195 159 S CA 1.641 59.855 58.200 0.023 0.000 0.895 159 S CB -1.512 61.700 63.200 0.020 0.000 0.983 159 S HN 1.628 nan 8.310 nan 0.000 0.563 160 G N -0.757 108.073 108.800 0.049 0.000 2.213 160 G HA2 -0.316 3.645 3.960 0.001 0.000 0.236 160 G HA3 -0.316 3.645 3.960 0.001 0.000 0.236 160 G C 0.784 175.716 174.900 0.053 0.000 0.991 160 G CA 0.636 45.764 45.100 0.047 0.000 0.629 160 G HN 0.882 nan 8.290 nan 0.000 0.517 161 S N -0.771 114.965 115.700 0.060 0.000 2.453 161 S HA 0.230 4.701 4.470 0.001 0.000 0.231 161 S C 0.639 175.270 174.600 0.051 0.000 1.005 161 S CA 1.066 59.295 58.200 0.050 0.000 0.949 161 S CB 0.136 63.366 63.200 0.049 0.000 0.774 161 S HN 0.650 nan 8.310 nan 0.000 0.510 162 L N 1.897 123.168 121.223 0.079 0.000 2.318 162 L HA 0.464 4.804 4.340 0.001 0.000 0.277 162 L C 0.563 177.470 176.870 0.062 0.000 1.008 162 L CA -0.047 54.828 54.840 0.058 0.000 0.846 162 L CB 1.090 43.192 42.059 0.071 0.000 1.220 162 L HN 0.044 nan 8.230 nan 0.000 0.423 163 S N 0.523 116.231 115.700 0.014 0.000 2.663 163 S HA 0.175 4.646 4.470 0.001 0.000 0.247 163 S C 0.599 175.167 174.600 -0.053 0.000 1.074 163 S CA 0.316 58.520 58.200 0.005 0.000 0.955 163 S CB -0.095 63.112 63.200 0.011 0.000 0.901 163 S HN 0.627 nan 8.310 nan 0.000 0.505 164 S N 0.993 116.654 115.700 -0.065 0.000 2.584 164 S HA 0.576 5.047 4.470 0.001 0.000 0.273 164 S C 1.229 175.741 174.600 -0.146 0.000 1.311 164 S CA 0.277 58.420 58.200 -0.095 0.000 1.034 164 S CB 0.466 63.627 63.200 -0.065 0.000 0.939 164 S HN 1.695 nan 8.310 nan 0.000 0.513 165 G N 0.666 109.354 108.800 -0.187 0.000 2.153 165 G HA2 -0.202 3.759 3.960 0.001 0.000 0.252 165 G HA3 -0.202 3.759 3.960 0.001 0.000 0.252 165 G C -0.059 174.638 174.900 -0.338 0.000 0.994 165 G CA 0.166 45.124 45.100 -0.236 0.000 0.698 165 G HN 1.152 nan 8.290 nan 0.000 0.521 166 V N 1.768 121.462 119.914 -0.368 0.000 2.472 166 V HA 0.597 4.717 4.120 0.001 0.000 0.290 166 V C -0.038 175.779 176.094 -0.462 0.000 1.037 166 V CA -0.884 61.223 62.300 -0.320 0.000 0.908 166 V CB 1.672 33.420 31.823 -0.125 0.000 0.985 166 V HN 0.357 nan 8.190 nan 0.000 0.454 167 H N 2.119 121.128 119.070 -0.100 0.000 2.727 167 H HA 0.407 4.963 4.556 0.001 0.000 0.330 167 H C -0.571 174.551 175.328 -0.343 0.000 0.986 167 H CA -0.404 55.456 56.048 -0.313 0.000 1.251 167 H CB 1.992 31.461 29.762 -0.487 0.000 1.493 167 H HN 0.539 nan 8.280 nan 0.000 0.515 168 T N 5.011 119.455 114.554 -0.184 0.000 2.758 168 T HA 0.334 4.684 4.350 0.001 0.000 0.285 168 T C 0.199 174.795 174.700 -0.173 0.000 0.981 168 T CA -0.481 61.590 62.100 -0.049 0.000 0.965 168 T CB 0.182 69.079 68.868 0.048 0.000 0.927 168 T HN 0.180 nan 8.240 nan 0.000 0.448 169 F N 3.371 123.391 119.950 0.117 0.000 2.379 169 F HA 0.436 4.965 4.527 0.002 0.000 0.332 169 F C -1.766 174.084 175.800 0.083 0.000 1.096 169 F CA -2.590 55.464 58.000 0.091 0.000 1.105 169 F CB 0.244 39.293 39.000 0.082 0.000 1.189 169 F HN 0.327 nan 8.300 nan 0.000 0.515 170 P HA 0.125 nan 4.420 nan 0.000 0.266 170 P C -0.858 176.556 177.300 0.191 0.000 1.195 170 P CA -0.232 62.969 63.100 0.168 0.000 0.768 170 P CB 0.441 32.227 31.700 0.144 0.000 0.838 171 A N 2.908 125.830 122.820 0.170 0.000 2.445 171 A HA 0.351 4.671 4.320 0.001 0.000 0.242 171 A C -0.190 177.550 177.584 0.260 0.000 1.075 171 A CA -0.097 52.070 52.037 0.216 0.000 0.777 171 A CB 0.076 19.176 19.000 0.166 0.000 1.013 171 A HN 0.384 nan 8.150 nan 0.000 0.493 172 V N 3.076 123.140 119.914 0.249 0.000 2.448 172 V HA 0.345 4.466 4.120 0.001 0.000 0.295 172 V C -0.327 175.810 176.094 0.071 0.000 1.025 172 V CA -0.518 61.879 62.300 0.161 0.000 0.859 172 V CB 1.275 33.147 31.823 0.082 0.000 0.988 172 V HN 0.806 nan 8.190 nan 0.000 0.431 173 L N 4.705 125.886 121.223 -0.071 0.000 2.276 173 L HA 0.696 5.037 4.340 0.001 0.000 0.286 173 L C -0.357 176.385 176.870 -0.213 0.000 1.061 173 L CA 0.389 54.979 54.840 -0.416 0.000 0.807 173 L CB 1.315 43.045 42.059 -0.549 0.000 1.177 173 L HN 0.819 nan 8.230 nan 0.000 0.429 174 Q N 2.866 122.536 119.800 -0.218 0.000 2.271 174 Q HA 0.462 4.802 4.340 0.001 0.000 0.268 174 Q C -0.305 175.609 176.000 -0.143 0.000 1.021 174 Q CA -0.077 55.646 55.803 -0.133 0.000 0.802 174 Q CB 1.823 30.511 28.738 -0.083 0.000 1.282 174 Q HN 0.679 nan 8.270 nan 0.000 0.431 175 S N 4.212 119.837 115.700 -0.125 0.000 3.631 175 S HA -0.170 4.300 4.470 0.001 0.000 0.366 175 S C -0.423 174.069 174.600 -0.179 0.000 0.993 175 S CA 1.023 59.148 58.200 -0.126 0.000 1.167 175 S CB -1.320 61.825 63.200 -0.093 0.000 0.909 175 S HN 0.929 nan 8.310 nan 0.000 0.478 176 D N -1.367 118.891 120.400 -0.237 0.000 3.059 176 D HA -0.201 4.439 4.640 0.001 0.000 0.220 176 D C -0.167 175.923 176.300 -0.351 0.000 1.169 176 D CA 1.577 55.349 54.000 -0.382 0.000 0.902 176 D CB -1.078 39.451 40.800 -0.452 0.000 1.116 176 D HN 0.659 nan 8.370 nan 0.000 0.417 177 L N -0.292 120.784 121.223 -0.245 0.000 2.401 177 L HA 0.453 4.794 4.340 0.001 0.000 0.266 177 L C -0.147 176.542 176.870 -0.302 0.000 0.991 177 L CA -1.041 53.700 54.840 -0.165 0.000 0.818 177 L CB 1.550 43.553 42.059 -0.094 0.000 1.321 177 L HN -0.218 nan 8.230 nan 0.000 0.413 178 Y N 0.306 120.404 120.300 -0.338 0.000 2.335 178 Y HA 0.485 5.036 4.550 0.001 0.000 0.323 178 Y C 0.435 176.101 175.900 -0.390 0.000 1.224 178 Y CA -0.235 57.569 58.100 -0.495 0.000 1.241 178 Y CB 1.957 39.795 38.460 -1.035 0.000 1.235 178 Y HN 0.382 nan 8.280 nan 0.000 0.492 179 T N 4.265 118.839 114.554 0.033 0.000 2.824 179 T HA 0.594 4.944 4.350 0.001 0.000 0.282 179 T C -1.447 173.372 174.700 0.198 0.000 0.993 179 T CA -0.653 61.516 62.100 0.115 0.000 0.967 179 T CB 1.029 69.945 68.868 0.080 0.000 0.960 179 T HN 0.500 nan 8.240 nan 0.000 0.441 180 L N 2.904 124.277 121.223 0.250 0.000 2.422 180 L HA 0.816 5.156 4.340 0.001 0.000 0.264 180 L C -0.566 176.420 176.870 0.195 0.000 0.984 180 L CA -0.339 54.643 54.840 0.236 0.000 0.819 180 L CB 1.900 44.116 42.059 0.262 0.000 1.330 180 L HN 0.800 nan 8.230 nan 0.000 0.410 181 S N 2.015 117.851 115.700 0.227 0.000 2.599 181 S HA 0.841 5.311 4.470 0.001 0.000 0.294 181 S C -0.863 173.983 174.600 0.411 0.000 1.094 181 S CA -0.676 57.673 58.200 0.249 0.000 0.931 181 S CB 1.908 65.204 63.200 0.160 0.000 1.093 181 S HN 0.666 nan 8.310 nan 0.000 0.488 182 S N 0.814 116.760 115.700 0.410 0.000 2.575 182 S HA 0.721 5.191 4.470 0.001 0.000 0.278 182 S C -0.746 174.179 174.600 0.542 0.000 1.139 182 S CA -0.479 58.026 58.200 0.509 0.000 0.954 182 S CB 1.243 64.727 63.200 0.473 0.000 1.054 182 S HN 1.345 nan 8.310 nan 0.000 0.483 183 S N 2.698 118.663 115.700 0.443 0.000 2.593 183 S HA 0.866 5.336 4.470 0.001 0.000 0.297 183 S C -0.754 173.783 174.600 -0.104 0.000 1.112 183 S CA -0.722 57.599 58.200 0.201 0.000 1.043 183 S CB 1.624 64.980 63.200 0.260 0.000 1.054 183 S HN 1.086 nan 8.310 nan 0.000 0.516 184 V N 1.709 121.375 119.914 -0.415 0.000 2.733 184 V HA 0.662 4.783 4.120 0.001 0.000 0.306 184 V C -1.077 174.773 176.094 -0.406 0.000 1.084 184 V CA -0.129 61.809 62.300 -0.604 0.000 0.905 184 V CB 2.099 33.151 31.823 -1.285 0.000 1.010 184 V HN 1.139 nan 8.190 nan 0.000 0.424 185 T N 6.462 120.852 114.554 -0.275 0.000 2.779 185 T HA 0.724 5.075 4.350 0.001 0.000 0.280 185 T C -0.434 174.171 174.700 -0.158 0.000 0.987 185 T CA -0.259 61.734 62.100 -0.179 0.000 0.966 185 T CB 1.358 70.170 68.868 -0.093 0.000 0.933 185 T HN 1.171 nan 8.240 nan 0.000 0.442 186 V N 0.451 120.291 119.914 -0.124 0.000 3.160 186 V HA 0.885 5.006 4.120 0.001 0.000 0.310 186 V C 0.180 176.258 176.094 -0.027 0.000 1.181 186 V CA -1.278 60.977 62.300 -0.074 0.000 1.047 186 V CB 1.516 33.300 31.823 -0.064 0.000 1.068 186 V HN 0.899 nan 8.190 nan 0.000 0.441 187 T N 0.122 114.674 114.554 -0.004 0.000 2.913 187 T HA 0.418 4.769 4.350 0.001 0.000 0.297 187 T C 0.440 175.164 174.700 0.039 0.000 1.029 187 T CA -0.102 62.006 62.100 0.012 0.000 1.104 187 T CB 0.742 69.617 68.868 0.010 0.000 0.964 187 T HN 0.978 nan 8.240 nan 0.000 0.532 188 S N 1.765 117.491 115.700 0.044 0.000 2.568 188 S HA 0.275 4.745 4.470 0.001 0.000 0.282 188 S C 1.008 175.647 174.600 0.065 0.000 1.338 188 S CA -0.030 58.210 58.200 0.067 0.000 1.045 188 S CB 0.080 63.311 63.200 0.052 0.000 0.873 188 S HN 0.983 nan 8.310 nan 0.000 0.516 189 S N -0.543 115.207 115.700 0.083 0.000 3.361 189 S HA -0.205 4.266 4.470 0.001 0.000 0.288 189 S C 1.266 175.896 174.600 0.050 0.000 1.269 189 S CA 1.301 59.531 58.200 0.050 0.000 0.976 189 S CB -2.418 60.797 63.200 0.025 0.000 1.162 189 S HN 0.993 nan 8.310 nan 0.000 0.643 190 T N -2.101 112.508 114.554 0.092 0.000 2.896 190 T HA 0.096 4.447 4.350 0.001 0.000 0.238 190 T C 0.675 175.453 174.700 0.129 0.000 1.045 190 T CA 0.454 62.610 62.100 0.094 0.000 1.248 190 T CB -0.416 68.507 68.868 0.092 0.000 0.955 190 T HN 0.503 nan 8.240 nan 0.000 0.416 191 W N 5.305 126.601 121.300 -0.007 0.000 2.231 191 W HA 0.283 4.944 4.660 0.001 0.000 0.341 191 W C -1.862 174.660 176.519 0.004 0.000 1.298 191 W CA -1.560 55.786 57.345 0.001 0.000 1.266 191 W CB 0.661 30.117 29.460 -0.006 0.000 1.172 191 W HN 0.238 nan 8.180 nan 0.000 0.568 192 P HA -0.009 nan 4.420 nan 0.000 0.251 192 P C 1.164 178.244 177.300 -0.366 0.000 1.223 192 P CA 0.755 63.194 63.100 -1.102 0.000 0.796 192 P CB 0.497 31.434 31.700 -1.271 0.000 1.068 193 S N 0.123 115.694 115.700 -0.214 0.000 2.370 193 S HA -0.137 4.334 4.470 0.001 0.000 0.226 193 S C 1.025 175.606 174.600 -0.032 0.000 1.033 193 S CA 1.101 59.241 58.200 -0.099 0.000 1.011 193 S CB -0.587 62.573 63.200 -0.066 0.000 0.852 193 S HN 0.397 nan 8.310 nan 0.000 0.457 194 Q N 2.189 121.997 119.800 0.012 0.000 2.349 194 Q HA 0.317 4.657 4.340 0.001 0.000 0.254 194 Q C -0.136 175.946 176.000 0.137 0.000 0.980 194 Q CA -0.488 55.355 55.803 0.067 0.000 0.924 194 Q CB 1.041 29.826 28.738 0.078 0.000 1.209 194 Q HN 0.436 nan 8.270 nan 0.000 0.445 195 S N 2.919 118.699 115.700 0.132 0.000 2.579 195 S HA 0.364 4.835 4.470 0.001 0.000 0.275 195 S C 0.115 174.876 174.600 0.268 0.000 1.345 195 S CA -0.422 57.904 58.200 0.211 0.000 1.031 195 S CB 0.712 64.000 63.200 0.146 0.000 0.892 195 S HN 0.524 nan 8.310 nan 0.000 0.529 196 I N 1.972 122.757 120.570 0.359 0.000 2.447 196 I HA 0.330 4.501 4.170 0.001 0.000 0.287 196 I C -0.577 175.746 176.117 0.343 0.000 1.023 196 I CA -0.389 61.089 61.300 0.297 0.000 1.083 196 I CB 2.082 40.163 38.000 0.134 0.000 1.245 196 I HN 0.666 nan 8.210 nan 0.000 0.434 197 T N 4.523 119.287 114.554 0.350 0.000 2.879 197 T HA 0.183 4.533 4.350 0.001 0.000 0.290 197 T C -0.727 174.030 174.700 0.095 0.000 0.993 197 T CA -0.314 61.914 62.100 0.213 0.000 0.975 197 T CB 1.707 70.647 68.868 0.120 0.000 0.981 197 T HN 0.660 nan 8.240 nan 0.000 0.439 198 C N 4.682 123.858 119.300 -0.207 0.000 2.369 198 C HA 0.545 5.006 4.460 0.001 0.000 0.358 198 C C -0.011 174.749 174.990 -0.384 0.000 1.274 198 C CA -0.711 57.877 59.018 -0.717 0.000 1.935 198 C CB -1.406 25.706 27.740 -1.048 0.000 2.431 198 C HN 0.932 nan 8.230 nan 0.000 0.545 199 N N 3.972 122.455 118.700 -0.362 0.000 2.444 199 N HA 0.573 5.314 4.740 0.001 0.000 0.262 199 N C -1.278 174.093 175.510 -0.232 0.000 0.974 199 N CA -0.509 52.410 53.050 -0.218 0.000 0.933 199 N CB 1.678 40.081 38.487 -0.140 0.000 1.137 199 N HN 0.452 nan 8.380 nan 0.000 0.498 200 V N 1.141 120.939 119.914 -0.192 0.000 2.487 200 V HA 0.798 4.919 4.120 0.001 0.000 0.298 200 V C -0.377 175.632 176.094 -0.142 0.000 1.028 200 V CA -0.816 61.370 62.300 -0.191 0.000 0.860 200 V CB 1.366 33.063 31.823 -0.210 0.000 0.991 200 V HN 0.793 nan 8.190 nan 0.000 0.427 201 A N 3.101 125.842 122.820 -0.133 0.000 2.331 201 A HA 0.682 5.003 4.320 0.001 0.000 0.320 201 A C -0.620 176.916 177.584 -0.080 0.000 1.138 201 A CA -0.483 51.497 52.037 -0.095 0.000 0.790 201 A CB 0.745 19.694 19.000 -0.085 0.000 1.206 201 A HN 0.987 nan 8.150 nan 0.000 0.470 202 H N 4.809 123.769 119.070 -0.183 0.000 2.645 202 H HA 0.267 4.824 4.556 0.001 0.000 0.257 202 H C -2.125 173.132 175.328 -0.118 0.000 1.269 202 H CA -2.019 53.911 56.048 -0.196 0.000 1.409 202 H CB 1.344 30.971 29.762 -0.224 0.000 1.434 202 H HN 0.397 nan 8.280 nan 0.000 0.505 203 P HA -0.182 nan 4.420 nan 0.000 0.216 203 P C 1.420 178.537 177.300 -0.305 0.000 1.153 203 P CA 1.700 64.668 63.100 -0.221 0.000 0.858 203 P CB 0.158 31.761 31.700 -0.163 0.000 0.789 204 A N -0.106 122.404 122.820 -0.517 0.000 2.024 204 A HA -0.142 4.178 4.320 0.001 0.000 0.220 204 A C 2.033 179.441 177.584 -0.293 0.000 1.164 204 A CA 2.124 53.914 52.037 -0.411 0.000 0.643 204 A CB -1.215 17.537 19.000 -0.414 0.000 0.806 204 A HN 0.381 nan 8.150 nan 0.000 0.451 205 S N -1.921 113.577 115.700 -0.337 0.000 2.602 205 S HA 0.297 4.767 4.470 0.001 0.000 0.240 205 S C 0.411 174.989 174.600 -0.036 0.000 0.992 205 S CA 0.622 58.794 58.200 -0.047 0.000 0.971 205 S CB -0.435 62.872 63.200 0.178 0.000 0.855 205 S HN 0.751 nan 8.310 nan 0.000 0.481 206 S N 1.055 116.699 115.700 -0.093 0.000 3.491 206 S HA -0.141 4.329 4.470 0.001 0.000 0.371 206 S C 0.142 174.725 174.600 -0.029 0.000 0.980 206 S CA 0.999 59.162 58.200 -0.061 0.000 1.204 206 S CB -2.340 60.835 63.200 -0.042 0.000 0.915 206 S HN 0.754 nan 8.310 nan 0.000 0.482 207 T N 1.984 116.529 114.554 -0.015 0.000 2.829 207 T HA 0.582 4.932 4.350 0.001 0.000 0.282 207 T C 0.059 174.746 174.700 -0.022 0.000 0.990 207 T CA -0.459 61.644 62.100 0.006 0.000 1.028 207 T CB 1.300 70.202 68.868 0.056 0.000 0.951 207 T HN 0.267 nan 8.240 nan 0.000 0.460 208 K N 2.076 122.457 120.400 -0.032 0.000 2.581 208 K HA 0.633 4.954 4.320 0.001 0.000 0.249 208 K C -1.682 174.889 176.600 -0.049 0.000 0.966 208 K CA -0.625 55.633 56.287 -0.048 0.000 0.811 208 K CB 2.207 34.681 32.500 -0.044 0.000 1.223 208 K HN 0.305 nan 8.250 nan 0.000 0.438 209 V N 2.282 122.155 119.914 -0.069 0.000 2.760 209 V HA 0.347 4.468 4.120 0.001 0.000 0.309 209 V C -1.212 174.833 176.094 -0.080 0.000 1.077 209 V CA -0.947 61.312 62.300 -0.067 0.000 0.910 209 V CB 2.221 33.995 31.823 -0.082 0.000 1.008 209 V HN 0.702 nan 8.190 nan 0.000 0.424 210 D N 3.363 123.729 120.400 -0.057 0.000 2.425 210 D HA 0.398 5.039 4.640 0.001 0.000 0.240 210 D C -0.517 175.764 176.300 -0.033 0.000 1.080 210 D CA -0.555 53.412 54.000 -0.056 0.000 0.836 210 D CB 2.364 43.146 40.800 -0.029 0.000 1.125 210 D HN 0.392 nan 8.370 nan 0.000 0.525 211 K N 2.255 122.627 120.400 -0.046 0.000 2.404 211 K HA 0.164 4.484 4.320 0.001 0.000 0.257 211 K C -0.424 176.208 176.600 0.053 0.000 1.026 211 K CA -0.711 55.577 56.287 0.001 0.000 0.951 211 K CB 0.713 33.205 32.500 -0.013 0.000 1.203 211 K HN 0.097 nan 8.250 nan 0.000 0.446 212 K N 5.600 126.052 120.400 0.087 0.000 2.379 212 K HA 0.134 4.454 4.320 0.001 0.000 0.284 212 K C -0.304 176.413 176.600 0.194 0.000 1.044 212 K CA -0.479 55.894 56.287 0.143 0.000 0.974 212 K CB 0.434 33.007 32.500 0.122 0.000 0.962 212 K HN 0.530 nan 8.250 nan 0.000 0.474 213 I N 5.191 125.925 120.570 0.273 0.000 2.363 213 I HA 0.090 4.261 4.170 0.001 0.000 0.292 213 I C 0.440 176.840 176.117 0.472 0.000 1.075 213 I CA 0.068 61.554 61.300 0.310 0.000 1.333 213 I CB 0.509 38.630 38.000 0.200 0.000 1.415 213 I HN 0.625 nan 8.210 nan 0.000 0.502 214 E N 8.092 128.502 120.200 0.350 0.000 2.242 214 E HA 0.419 4.770 4.350 0.001 0.000 0.275 214 E C -2.156 174.689 176.600 0.408 0.000 1.002 214 E CA -1.747 54.838 56.400 0.308 0.000 0.841 214 E CB 0.950 30.750 29.700 0.167 0.000 1.109 214 E HN 0.311 nan 8.360 nan 0.000 0.394 215 P HA 0.108 nan 4.420 nan 0.000 0.269 215 P C 0.029 177.437 177.300 0.180 0.000 1.215 215 P CA 0.037 63.293 63.100 0.261 0.000 0.780 215 P CB 0.933 32.569 31.700 -0.106 0.000 0.898 216 R N 0.000 120.612 120.500 0.186 0.000 2.786 216 R HA 0.000 4.341 4.340 0.001 0.000 0.208 216 R CA 0.000 56.170 56.100 0.116 0.000 0.921 216 R CB 0.000 30.364 30.300 0.107 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535