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 1kk1_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRQAEVNIGM VGHVDHGKTT LTKALTGVWT DXXSEELRRG ITIKIGFADA DATA SEQUENCE EIRRCPNCGR YSTSPVCPYC GHETEFVRRV SFIDAPGHEA LMTTMLAGAS DATA SEQUENCE LMDGAILVIA ANEPCPRPQT REHLMALQII GQKNIIIAQN KIELVDKEKA DATA SEQUENCE LENYRQIKEF IEGTVAENAP IIPISALHGA NIDVLVKAIE DFIPTPKRDP DATA SEQUENCE NKPPKMLVLR SFDVNKPGXX XXKLVGGVLD GSIVQGKLKV GDEIEIRPGV DATA SEQUENCE PYEEHGRIKY EPITTEIVSL QAGGQFVEEA YPGGLVGVGT KLDPYLTKGD DATA SEQUENCE LMAGNVVGKP GKLPPVWDSL RLEVHLLERV VXXEQELKVE PIKRKEVLLL DATA SEQUENCE NVGTARTMGL VTGLGKDEIE VKLQIPVCAE PGDRVAISRQ IGSRWRLIGY DATA SEQUENCE GIIKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.609 174.600 0.016 0.000 1.055 6 S CA 0.000 58.217 58.200 0.028 0.000 1.107 6 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 7 R N 1.383 121.887 120.500 0.006 0.000 2.509 7 R HA 0.147 4.516 4.340 0.049 0.000 0.300 7 R C 0.714 177.068 176.300 0.091 0.000 0.985 7 R CA -0.049 56.056 56.100 0.009 0.000 1.092 7 R CB 0.492 30.645 30.300 -0.246 0.000 1.237 7 R HN 0.828 nan 8.270 nan 0.000 0.546 8 Q N 0.233 120.083 119.800 0.084 0.000 2.584 8 Q HA 0.388 4.757 4.340 0.049 0.000 0.218 8 Q C -0.215 175.841 176.000 0.094 0.000 1.079 8 Q CA -0.372 55.479 55.803 0.081 0.000 1.008 8 Q CB 0.487 29.277 28.738 0.087 0.000 1.267 8 Q HN -0.003 nan 8.270 nan 0.000 0.586 9 A N 0.531 123.391 122.820 0.067 0.000 2.531 9 A HA -0.000 4.349 4.320 0.049 0.000 0.236 9 A C 0.201 177.811 177.584 0.043 0.000 1.062 9 A CA 0.060 52.126 52.037 0.048 0.000 0.760 9 A CB 0.021 19.040 19.000 0.031 0.000 0.995 9 A HN 0.892 nan 8.150 nan 0.000 0.501 10 E N 0.116 120.328 120.200 0.019 0.000 2.389 10 E HA 0.198 4.578 4.350 0.049 0.000 0.199 10 E C -0.073 176.526 176.600 -0.002 0.000 0.978 10 E CA 0.683 57.088 56.400 0.007 0.000 0.912 10 E CB 0.638 30.334 29.700 -0.007 0.000 0.907 10 E HN 0.700 nan 8.360 nan 0.000 0.494 11 V N -1.097 118.804 119.914 -0.021 0.000 3.012 11 V HA 0.503 4.652 4.120 0.049 0.000 0.307 11 V C -1.332 174.734 176.094 -0.048 0.000 1.166 11 V CA -1.353 60.930 62.300 -0.028 0.000 0.974 11 V CB 2.040 33.835 31.823 -0.046 0.000 1.040 11 V HN -0.112 nan 8.190 nan 0.000 0.428 12 N N 2.526 121.214 118.700 -0.020 0.000 2.419 12 N HA 0.690 5.459 4.740 0.049 0.000 0.277 12 N C -0.980 174.494 175.510 -0.061 0.000 1.006 12 N CA -0.236 52.798 53.050 -0.027 0.000 0.923 12 N CB 1.933 40.442 38.487 0.037 0.000 1.140 12 N HN 0.805 nan 8.380 nan 0.000 0.488 13 I N 0.853 121.364 120.570 -0.097 0.000 2.382 13 I HA 0.327 4.527 4.170 0.049 0.000 0.286 13 I C 0.959 177.106 176.117 0.050 0.000 1.002 13 I CA -0.896 60.394 61.300 -0.017 0.000 1.135 13 I CB 1.610 39.606 38.000 -0.006 0.000 1.288 13 I HN 0.377 nan 8.210 nan 0.000 0.448 14 G N 7.452 116.262 108.800 0.018 0.000 2.403 14 G HA2 0.411 4.400 3.960 0.049 0.000 0.259 14 G HA3 0.411 4.400 3.960 0.049 0.000 0.259 14 G C -0.134 174.788 174.900 0.037 0.000 1.244 14 G CA -0.549 44.548 45.100 -0.005 0.000 0.849 14 G HN 0.359 nan 8.290 nan 0.000 0.532 15 M N 2.858 122.473 119.600 0.024 0.000 2.061 15 M HA 0.314 4.824 4.480 0.049 0.000 0.346 15 M C 0.152 176.452 176.300 0.000 0.000 1.112 15 M CA -0.793 54.526 55.300 0.032 0.000 1.021 15 M CB 0.412 33.028 32.600 0.025 0.000 1.530 15 M HN 0.383 nan 8.290 nan 0.000 0.437 16 V N 0.382 120.316 119.914 0.033 0.000 3.158 16 V HA 1.156 5.306 4.120 0.049 0.000 0.315 16 V C 0.121 176.350 176.094 0.225 0.000 1.148 16 V CA -0.620 61.722 62.300 0.071 0.000 1.042 16 V CB 1.679 33.504 31.823 0.004 0.000 1.101 16 V HN 1.027 nan 8.190 nan 0.000 0.448 17 G N -0.697 108.398 108.800 0.492 0.000 2.317 17 G HA2 0.147 4.136 3.960 0.049 0.000 0.445 17 G HA3 0.147 4.136 3.960 0.049 0.000 0.445 17 G C -0.957 173.986 174.900 0.071 0.000 1.486 17 G CA -0.399 44.849 45.100 0.246 0.000 0.991 17 G HN 1.430 nan 8.290 nan 0.000 0.660 18 H N 0.004 118.872 119.070 -0.335 0.000 2.929 18 H HA 0.239 4.823 4.556 0.046 0.000 0.358 18 H C 1.016 176.111 175.328 -0.388 0.000 1.111 18 H CA 1.019 56.736 56.048 -0.551 0.000 1.409 18 H CB 1.342 30.532 29.762 -0.954 0.000 1.373 18 H HN 0.788 nan 8.280 nan 0.000 0.610 19 V N 4.606 124.091 119.914 -0.714 0.000 2.644 19 V HA -0.156 3.993 4.120 0.049 0.000 0.305 19 V C 0.233 176.290 176.094 -0.061 0.000 1.053 19 V CA 0.891 62.996 62.300 -0.326 0.000 1.186 19 V CB -0.126 31.479 31.823 -0.364 0.000 0.895 19 V HN 1.100 nan 8.190 nan 0.000 0.490 20 D N 3.140 123.558 120.400 0.030 0.000 3.059 20 D HA -0.217 4.452 4.640 0.049 0.000 0.220 20 D C 0.853 177.289 176.300 0.226 0.000 1.169 20 D CA 1.707 55.773 54.000 0.111 0.000 0.902 20 D CB -1.404 39.455 40.800 0.098 0.000 1.116 20 D HN 0.976 nan 8.370 nan 0.000 0.417 21 H N -0.754 118.347 119.070 0.052 0.000 2.555 21 H HA 0.225 4.811 4.556 0.050 0.000 0.269 21 H C 1.897 177.240 175.328 0.024 0.000 0.988 21 H CA 0.698 56.773 56.048 0.046 0.000 1.178 21 H CB 0.556 30.355 29.762 0.062 0.000 1.373 21 H HN 0.385 nan 8.280 nan 0.000 0.588 22 G N 0.783 109.660 108.800 0.129 0.000 2.164 22 G HA2 -0.204 3.785 3.960 0.049 0.000 0.154 22 G HA3 -0.204 3.785 3.960 0.049 0.000 0.154 22 G C 0.980 175.899 174.900 0.033 0.000 1.014 22 G CA 0.044 45.178 45.100 0.057 0.000 0.683 22 G HN 0.250 nan 8.290 nan 0.000 0.500 23 K N -0.022 120.405 120.400 0.045 0.000 2.020 23 K HA -0.110 4.240 4.320 0.049 0.000 0.212 23 K C 2.497 179.087 176.600 -0.017 0.000 1.050 23 K CA 2.053 58.350 56.287 0.017 0.000 0.929 23 K CB -0.351 32.168 32.500 0.033 0.000 0.714 23 K HN 0.304 nan 8.250 nan 0.000 0.443 24 T N 0.627 115.177 114.554 -0.006 0.000 2.777 24 T HA -0.097 4.283 4.350 0.049 0.000 0.266 24 T C 1.953 176.638 174.700 -0.024 0.000 1.040 24 T CA 1.662 63.754 62.100 -0.014 0.000 1.141 24 T CB -0.298 68.570 68.868 0.000 0.000 0.868 24 T HN 0.283 nan 8.240 nan 0.000 0.444 25 T N 2.317 116.860 114.554 -0.018 0.000 2.788 25 T HA -0.018 4.362 4.350 0.049 0.000 0.268 25 T C 1.851 176.523 174.700 -0.046 0.000 1.044 25 T CA 0.731 62.817 62.100 -0.025 0.000 1.139 25 T CB -0.369 68.485 68.868 -0.024 0.000 0.867 25 T HN 0.113 nan 8.240 nan 0.000 0.454 26 L N 1.054 122.241 121.223 -0.061 0.000 2.109 26 L HA -0.006 4.363 4.340 0.049 0.000 0.207 26 L C 2.459 179.217 176.870 -0.186 0.000 1.086 26 L CA 1.746 56.526 54.840 -0.100 0.000 0.760 26 L CB -1.195 40.809 42.059 -0.092 0.000 0.910 26 L HN 0.146 nan 8.230 nan 0.000 0.437 27 T N -0.258 114.178 114.554 -0.197 0.000 2.684 27 T HA -0.218 4.162 4.350 0.049 0.000 0.267 27 T C 1.875 176.474 174.700 -0.168 0.000 1.036 27 T CA 1.875 63.804 62.100 -0.285 0.000 1.148 27 T CB -0.168 68.610 68.868 -0.149 0.000 0.863 27 T HN 0.343 nan 8.240 nan 0.000 0.436 28 K N 1.052 121.410 120.400 -0.070 0.000 2.097 28 K HA 0.051 4.401 4.320 0.049 0.000 0.206 28 K C 2.597 179.198 176.600 0.001 0.000 1.049 28 K CA 1.096 57.379 56.287 -0.006 0.000 0.933 28 K CB -0.238 32.276 32.500 0.024 0.000 0.717 28 K HN 0.284 nan 8.250 nan 0.000 0.442 29 A N 1.029 123.829 122.820 -0.033 0.000 1.969 29 A HA -0.089 4.261 4.320 0.049 0.000 0.218 29 A C 2.002 179.577 177.584 -0.016 0.000 1.169 29 A CA 1.160 53.187 52.037 -0.018 0.000 0.635 29 A CB -0.374 18.610 19.000 -0.028 0.000 0.810 29 A HN 0.152 nan 8.150 nan 0.000 0.445 30 L N -0.665 120.511 121.223 -0.077 0.000 2.249 30 L HA -0.051 4.319 4.340 0.049 0.000 0.207 30 L C 2.726 179.638 176.870 0.071 0.000 1.090 30 L CA 1.526 56.339 54.840 -0.045 0.000 0.802 30 L CB -0.398 41.492 42.059 -0.281 0.000 0.947 30 L HN 0.577 nan 8.230 nan 0.000 0.453 31 T N -4.007 110.584 114.554 0.061 0.000 3.067 31 T HA 0.164 4.544 4.350 0.049 0.000 0.257 31 T C 1.523 176.294 174.700 0.119 0.000 1.105 31 T CA 0.554 62.735 62.100 0.134 0.000 1.104 31 T CB 0.412 69.363 68.868 0.139 0.000 0.925 31 T HN 0.419 nan 8.240 nan 0.000 0.498 32 G N 0.804 109.667 108.800 0.104 0.000 2.159 32 G HA2 -0.225 3.765 3.960 0.049 0.000 0.256 32 G HA3 -0.225 3.765 3.960 0.049 0.000 0.256 32 G C 0.050 175.072 174.900 0.203 0.000 0.977 32 G CA -0.012 45.169 45.100 0.135 0.000 0.652 32 G HN 0.701 nan 8.290 nan 0.000 0.531 33 V N 2.118 122.124 119.914 0.154 0.000 2.427 33 V HA 0.458 4.607 4.120 0.049 0.000 0.268 33 V C 1.179 177.383 176.094 0.184 0.000 1.046 33 V CA 0.501 62.878 62.300 0.127 0.000 0.970 33 V CB 0.377 32.234 31.823 0.057 0.000 1.001 33 V HN 0.588 nan 8.190 nan 0.000 0.476 34 W N 4.403 125.706 121.300 0.004 0.000 2.534 34 W HA 0.294 4.983 4.660 0.048 0.000 0.339 34 W C 0.274 176.794 176.519 0.001 0.000 0.961 34 W CA 0.381 57.725 57.345 -0.001 0.000 1.545 34 W CB -0.591 28.867 29.460 -0.003 0.000 1.104 34 W HN 0.596 nan 8.180 nan 0.000 0.538 35 T N -1.705 112.520 114.554 -0.549 0.000 2.619 35 T HA 0.590 4.969 4.350 0.049 0.000 0.244 35 T C 0.375 174.914 174.700 -0.268 0.000 0.893 35 T CA 0.834 62.594 62.100 -0.566 0.000 1.093 35 T CB 0.938 69.311 68.868 -0.825 0.000 1.567 35 T HN 0.521 nan 8.240 nan 0.000 0.549 40 E N 0.439 120.643 120.200 0.006 0.000 2.481 40 E HA 0.152 4.531 4.350 0.049 0.000 0.195 40 E C 1.157 177.780 176.600 0.038 0.000 1.047 40 E CA 1.174 57.586 56.400 0.019 0.000 0.867 40 E CB -0.485 29.230 29.700 0.025 0.000 0.858 40 E HN 0.517 nan 8.360 nan 0.000 0.513 41 E N 0.174 120.395 120.200 0.034 0.000 2.409 41 E HA -0.040 4.340 4.350 0.049 0.000 0.198 41 E C 1.961 178.595 176.600 0.055 0.000 1.024 41 E CA 0.365 56.791 56.400 0.043 0.000 0.861 41 E CB -0.143 29.576 29.700 0.031 0.000 0.788 41 E HN 0.613 nan 8.360 nan 0.000 0.521 42 L N -0.111 121.143 121.223 0.052 0.000 2.362 42 L HA -0.104 4.266 4.340 0.049 0.000 0.219 42 L C 2.613 179.551 176.870 0.113 0.000 1.134 42 L CA 1.237 56.119 54.840 0.070 0.000 0.807 42 L CB -0.572 41.516 42.059 0.048 0.000 0.927 42 L HN 0.066 nan 8.230 nan 0.000 0.447 43 R N 0.632 121.195 120.500 0.106 0.000 2.334 43 R HA 0.109 4.478 4.340 0.049 0.000 0.216 43 R C 1.242 177.640 176.300 0.163 0.000 0.905 43 R CA -0.177 56.013 56.100 0.150 0.000 1.064 43 R CB -0.495 29.864 30.300 0.100 0.000 1.046 43 R HN 0.256 nan 8.270 nan 0.000 0.508 44 R N 0.300 120.878 120.500 0.129 0.000 2.734 44 R HA 0.197 4.567 4.340 0.049 0.000 0.266 44 R C 0.548 176.909 176.300 0.102 0.000 1.044 44 R CA 0.616 56.787 56.100 0.118 0.000 1.128 44 R CB 0.405 30.750 30.300 0.075 0.000 1.010 44 R HN 0.384 nan 8.270 nan 0.000 0.461 45 G N 2.348 111.206 108.800 0.096 0.000 2.664 45 G HA2 0.226 4.216 3.960 0.049 0.000 0.242 45 G HA3 0.226 4.216 3.960 0.049 0.000 0.242 45 G C 0.846 175.761 174.900 0.026 0.000 1.225 45 G CA -0.310 44.827 45.100 0.062 0.000 0.849 45 G HN 0.802 nan 8.290 nan 0.000 0.581 46 I N -2.219 118.352 120.570 0.001 0.000 4.288 46 I HA 0.182 4.382 4.170 0.049 0.000 0.331 46 I C 1.712 177.814 176.117 -0.025 0.000 1.322 46 I CA 0.567 61.860 61.300 -0.011 0.000 1.149 46 I CB 0.457 38.445 38.000 -0.021 0.000 1.112 46 I HN 0.499 nan 8.210 nan 0.000 0.403 47 T N 1.515 116.051 114.554 -0.031 0.000 2.967 47 T HA 0.327 4.706 4.350 0.049 0.000 0.238 47 T C 0.930 175.601 174.700 -0.049 0.000 1.024 47 T CA 0.373 62.444 62.100 -0.049 0.000 1.234 47 T CB -0.631 68.207 68.868 -0.050 0.000 0.931 47 T HN 0.344 nan 8.240 nan 0.000 0.417 48 I N 0.279 120.826 120.570 -0.037 0.000 2.353 48 I HA 0.484 4.684 4.170 0.049 0.000 0.293 48 I C 0.056 176.159 176.117 -0.024 0.000 0.992 48 I CA -1.214 60.061 61.300 -0.041 0.000 1.268 48 I CB 1.310 39.284 38.000 -0.043 0.000 1.387 48 I HN -0.096 nan 8.210 nan 0.000 0.478 49 K N 6.309 126.693 120.400 -0.028 0.000 3.225 49 K HA 0.261 4.611 4.320 0.049 0.000 0.282 49 K C 0.020 176.607 176.600 -0.022 0.000 1.060 49 K CA 0.024 56.303 56.287 -0.014 0.000 1.186 49 K CB -0.477 32.015 32.500 -0.013 0.000 1.214 49 K HN 0.723 nan 8.250 nan 0.000 0.428 50 I N 0.582 121.136 120.570 -0.027 0.000 2.588 50 I HA 0.079 4.278 4.170 0.049 0.000 0.283 50 I C 0.150 176.242 176.117 -0.042 0.000 1.119 50 I CA 0.131 61.380 61.300 -0.085 0.000 1.419 50 I CB 0.648 38.574 38.000 -0.122 0.000 1.394 50 I HN 0.205 nan 8.210 nan 0.000 0.562 51 G N 6.294 115.017 108.800 -0.127 0.000 2.524 51 G HA2 0.633 4.622 3.960 0.049 0.000 0.310 51 G HA3 0.633 4.622 3.960 0.049 0.000 0.310 51 G C -1.594 173.218 174.900 -0.147 0.000 1.279 51 G CA -0.460 44.639 45.100 -0.002 0.000 0.974 51 G HN 0.454 nan 8.290 nan 0.000 0.484 52 F N 0.422 120.398 119.950 0.043 0.000 2.508 52 F HA 0.724 5.282 4.527 0.051 0.000 0.325 52 F C 0.444 176.286 175.800 0.070 0.000 1.090 52 F CA -0.919 57.112 58.000 0.051 0.000 0.945 52 F CB 2.838 41.857 39.000 0.031 0.000 1.156 52 F HN 0.617 nan 8.300 nan 0.000 0.463 53 A N 2.425 125.405 122.820 0.268 0.000 2.457 53 A HA 0.577 4.926 4.320 0.049 0.000 0.283 53 A C -1.356 176.390 177.584 0.269 0.000 1.166 53 A CA -0.785 51.397 52.037 0.241 0.000 0.740 53 A CB 0.330 19.467 19.000 0.227 0.000 1.181 53 A HN 0.596 nan 8.150 nan 0.000 0.446 54 D N 1.387 121.903 120.400 0.194 0.000 2.313 54 D HA 0.649 5.318 4.640 0.049 0.000 0.247 54 D C 0.225 176.639 176.300 0.190 0.000 1.094 54 D CA 0.732 54.819 54.000 0.146 0.000 0.925 54 D CB 1.673 42.534 40.800 0.102 0.000 1.188 54 D HN 0.805 nan 8.370 nan 0.000 0.430 55 A N 1.337 124.256 122.820 0.165 0.000 2.520 55 A HA 0.448 4.798 4.320 0.049 0.000 0.298 55 A C -0.844 176.826 177.584 0.144 0.000 1.051 55 A CA -0.739 51.425 52.037 0.212 0.000 0.690 55 A CB 1.259 20.498 19.000 0.398 0.000 1.281 55 A HN 0.456 nan 8.150 nan 0.000 0.402 56 E N 1.922 122.214 120.200 0.153 0.000 2.081 56 E HA 0.353 4.733 4.350 0.049 0.000 0.281 56 E C -0.782 175.856 176.600 0.064 0.000 0.986 56 E CA -0.216 56.266 56.400 0.136 0.000 0.796 56 E CB 1.144 30.989 29.700 0.243 0.000 1.085 56 E HN 0.569 nan 8.360 nan 0.000 0.398 57 I N 4.363 124.915 120.570 -0.029 0.000 2.471 57 I HA 0.144 4.343 4.170 0.049 0.000 0.286 57 I C 0.546 176.620 176.117 -0.072 0.000 1.079 57 I CA 0.285 61.588 61.300 0.004 0.000 1.398 57 I CB 0.336 38.343 38.000 0.013 0.000 1.403 57 I HN 0.333 nan 8.210 nan 0.000 0.530 58 R N 5.622 126.140 120.500 0.030 0.000 2.867 58 R HA 0.679 5.048 4.340 0.049 0.000 0.268 58 R C -0.794 175.464 176.300 -0.070 0.000 1.014 58 R CA -1.092 54.996 56.100 -0.021 0.000 0.946 58 R CB 2.493 32.810 30.300 0.028 0.000 1.208 58 R HN 0.510 nan 8.270 nan 0.000 0.477 59 R N 0.723 121.105 120.500 -0.197 0.000 2.561 59 R HA 0.298 4.667 4.340 0.049 0.000 0.297 59 R C -1.112 175.060 176.300 -0.213 0.000 0.969 59 R CA -0.512 55.326 56.100 -0.437 0.000 0.879 59 R CB 1.744 31.595 30.300 -0.748 0.000 1.178 59 R HN 0.720 nan 8.270 nan 0.000 0.445 60 C N 6.968 126.172 119.300 -0.160 0.000 2.576 60 C HA 0.360 4.849 4.460 0.049 0.000 0.401 60 C C -1.346 173.592 174.990 -0.087 0.000 1.314 60 C CA -1.923 57.058 59.018 -0.062 0.000 1.855 60 C CB 0.612 28.352 27.740 0.000 0.000 2.537 60 C HN 0.724 nan 8.230 nan 0.000 0.578 61 P HA -0.050 nan 4.420 nan 0.000 0.219 61 P C 0.977 178.230 177.300 -0.078 0.000 1.150 61 P CA 1.287 64.358 63.100 -0.048 0.000 0.814 61 P CB 0.159 31.858 31.700 -0.001 0.000 0.787 62 N N -0.679 117.939 118.700 -0.136 0.000 2.085 62 N HA -0.117 4.652 4.740 0.049 0.000 0.191 62 N C 1.503 176.915 175.510 -0.163 0.000 1.058 62 N CA 1.628 54.531 53.050 -0.245 0.000 0.849 62 N CB -0.810 37.277 38.487 -0.666 0.000 1.038 62 N HN 0.157 nan 8.380 nan 0.000 0.434 63 C N -1.412 117.808 119.300 -0.134 0.000 2.562 63 C HA 0.536 5.026 4.460 0.049 0.000 0.266 63 C C 1.663 176.616 174.990 -0.061 0.000 1.382 63 C CA -0.072 58.900 59.018 -0.077 0.000 1.742 63 C CB -0.795 26.923 27.740 -0.036 0.000 1.812 63 C HN 0.575 nan 8.230 nan 0.000 0.559 64 G N 0.861 109.615 108.800 -0.076 0.000 2.189 64 G HA2 -0.262 3.728 3.960 0.049 0.000 0.267 64 G HA3 -0.262 3.728 3.960 0.049 0.000 0.267 64 G C 0.222 175.066 174.900 -0.093 0.000 0.975 64 G CA 0.345 45.391 45.100 -0.090 0.000 0.644 64 G HN 0.749 nan 8.290 nan 0.000 0.537 65 R N -0.708 119.764 120.500 -0.047 0.000 2.490 65 R HA 0.496 4.866 4.340 0.049 0.000 0.278 65 R C -0.270 176.054 176.300 0.039 0.000 1.069 65 R CA -0.445 55.670 56.100 0.024 0.000 1.080 65 R CB 0.489 30.755 30.300 -0.056 0.000 1.030 65 R HN 0.231 nan 8.270 nan 0.000 0.491 66 Y N 0.221 120.565 120.300 0.073 0.000 2.320 66 Y HA 0.216 4.797 4.550 0.051 0.000 0.324 66 Y C 0.914 176.912 175.900 0.164 0.000 1.190 66 Y CA 0.140 58.297 58.100 0.094 0.000 1.215 66 Y CB 1.597 40.093 38.460 0.060 0.000 1.221 66 Y HN 0.697 nan 8.280 nan 0.000 0.486 67 S N -1.255 114.606 115.700 0.268 0.000 2.727 67 S HA 0.474 4.974 4.470 0.049 0.000 0.278 67 S C -0.321 174.373 174.600 0.156 0.000 1.186 67 S CA -0.355 57.971 58.200 0.209 0.000 0.836 67 S CB 1.336 64.627 63.200 0.151 0.000 1.186 67 S HN 0.624 nan 8.310 nan 0.000 0.499 68 T N -1.908 112.719 114.554 0.123 0.000 3.331 68 T HA 0.543 4.923 4.350 0.049 0.000 0.282 68 T C -0.032 174.727 174.700 0.099 0.000 1.010 68 T CA -0.002 62.170 62.100 0.121 0.000 0.928 68 T CB -0.242 68.712 68.868 0.144 0.000 1.154 68 T HN 0.789 nan 8.240 nan 0.000 0.516 69 S N 0.787 116.533 115.700 0.077 0.000 2.548 69 S HA 0.599 5.099 4.470 0.049 0.000 0.286 69 S C -2.322 172.314 174.600 0.061 0.000 1.098 69 S CA -1.557 56.680 58.200 0.062 0.000 0.930 69 S CB 1.991 65.207 63.200 0.027 0.000 1.070 69 S HN -0.066 nan 8.310 nan 0.000 0.480 70 P HA -0.011 nan 4.420 nan 0.000 0.220 70 P C -0.058 177.270 177.300 0.046 0.000 1.148 70 P CA 0.807 63.945 63.100 0.064 0.000 0.803 70 P CB -0.065 31.671 31.700 0.060 0.000 0.782 71 V N -3.551 116.381 119.914 0.030 0.000 2.409 71 V HA 0.383 4.532 4.120 0.049 0.000 0.291 71 V C -0.141 175.954 176.094 0.001 0.000 1.020 71 V CA -1.805 60.506 62.300 0.018 0.000 0.848 71 V CB 0.518 32.343 31.823 0.004 0.000 0.990 71 V HN -0.094 nan 8.190 nan 0.000 0.430 72 C N 7.949 127.263 119.300 0.024 0.000 2.592 72 C HA 0.291 4.780 4.460 0.049 0.000 0.408 72 C C -0.410 174.518 174.990 -0.102 0.000 1.436 72 C CA -0.214 58.807 59.018 0.005 0.000 1.595 72 C CB 0.180 27.972 27.740 0.086 0.000 2.487 72 C HN 0.924 nan 8.230 nan 0.000 0.610 73 P HA -0.012 nan 4.420 nan 0.000 0.226 73 P C 0.183 177.149 177.300 -0.556 0.000 1.153 73 P CA 1.459 64.260 63.100 -0.498 0.000 0.777 73 P CB -0.035 31.228 31.700 -0.728 0.000 0.794 74 Y N -1.570 118.746 120.300 0.027 0.000 2.479 74 Y HA 0.056 4.636 4.550 0.049 0.000 0.283 74 Y C 2.303 178.218 175.900 0.025 0.000 1.109 74 Y CA 0.462 58.575 58.100 0.021 0.000 1.239 74 Y CB -0.578 37.892 38.460 0.016 0.000 1.108 74 Y HN 0.103 nan 8.280 nan 0.000 0.548 75 C N -2.991 116.399 119.300 0.149 0.000 3.757 75 C HA 0.779 5.268 4.460 0.049 0.000 0.358 75 C C 1.894 176.984 174.990 0.168 0.000 1.484 75 C CA 0.087 59.188 59.018 0.139 0.000 1.862 75 C CB 0.586 28.386 27.740 0.100 0.000 2.654 75 C HN 0.714 nan 8.230 nan 0.000 0.699 76 G N 0.731 109.600 108.800 0.114 0.000 2.225 76 G HA2 -0.205 3.784 3.960 0.049 0.000 0.254 76 G HA3 -0.205 3.784 3.960 0.049 0.000 0.254 76 G C -0.164 174.794 174.900 0.095 0.000 0.988 76 G CA 0.638 45.785 45.100 0.078 0.000 0.625 76 G HN 0.764 nan 8.290 nan 0.000 0.527 77 H N 1.313 120.389 119.070 0.010 0.000 2.822 77 H HA 0.466 5.051 4.556 0.049 0.000 0.373 77 H C 0.812 176.145 175.328 0.009 0.000 1.223 77 H CA 0.501 56.555 56.048 0.010 0.000 1.436 77 H CB 0.395 30.165 29.762 0.013 0.000 1.439 77 H HN 0.465 nan 8.280 nan 0.000 0.618 78 E N 0.843 121.103 120.200 0.100 0.000 2.316 78 E HA 0.120 4.499 4.350 0.049 0.000 0.275 78 E C 0.005 176.653 176.600 0.080 0.000 1.029 78 E CA -0.460 55.980 56.400 0.066 0.000 0.871 78 E CB 0.655 30.377 29.700 0.037 0.000 1.022 78 E HN 0.640 nan 8.360 nan 0.000 0.418 79 T N 0.541 115.133 114.554 0.063 0.000 2.874 79 T HA 0.274 4.653 4.350 0.049 0.000 0.281 79 T C 0.125 174.857 174.700 0.053 0.000 0.994 79 T CA -0.928 61.199 62.100 0.045 0.000 1.015 79 T CB 1.137 70.026 68.868 0.036 0.000 1.028 79 T HN 0.311 nan 8.240 nan 0.000 0.523 80 E N 0.324 120.543 120.200 0.032 0.000 2.204 80 E HA 0.372 4.752 4.350 0.049 0.000 0.276 80 E C -0.921 175.735 176.600 0.092 0.000 0.974 80 E CA -0.790 55.650 56.400 0.066 0.000 0.815 80 E CB 1.319 31.040 29.700 0.036 0.000 1.119 80 E HN 0.603 nan 8.360 nan 0.000 0.393 81 F N 2.970 122.930 119.950 0.015 0.000 2.572 81 F HA -0.018 4.539 4.527 0.050 0.000 0.370 81 F C 0.365 176.184 175.800 0.032 0.000 1.103 81 F CA 0.349 58.365 58.000 0.027 0.000 1.286 81 F CB 0.541 39.556 39.000 0.026 0.000 1.105 81 F HN 0.227 nan 8.300 nan 0.000 0.583 82 V N 4.905 124.364 119.914 -0.758 0.000 2.950 82 V HA 0.316 4.465 4.120 0.049 0.000 0.231 82 V C 0.051 175.704 176.094 -0.736 0.000 1.205 82 V CA 0.217 62.229 62.300 -0.479 0.000 1.239 82 V CB 0.227 31.945 31.823 -0.175 0.000 1.050 82 V HN 0.773 nan 8.190 nan 0.000 0.498 83 R N 0.148 120.054 120.500 -0.990 0.000 2.728 83 R HA 0.385 4.755 4.340 0.049 0.000 0.259 83 R C -1.365 174.729 176.300 -0.343 0.000 1.057 83 R CA -0.633 55.133 56.100 -0.558 0.000 0.908 83 R CB 1.637 31.815 30.300 -0.202 0.000 1.259 83 R HN 0.224 nan 8.270 nan 0.000 0.472 84 R N 2.917 123.415 120.500 -0.003 0.000 2.407 84 R HA 0.577 4.946 4.340 0.049 0.000 0.303 84 R C -0.609 175.689 176.300 -0.003 0.000 0.981 84 R CA -0.497 55.652 56.100 0.082 0.000 0.905 84 R CB 1.469 31.903 30.300 0.224 0.000 1.099 84 R HN 0.452 nan 8.270 nan 0.000 0.459 85 V N -0.608 119.265 119.914 -0.068 0.000 3.158 85 V HA 0.727 4.877 4.120 0.049 0.000 0.311 85 V C -0.931 175.014 176.094 -0.249 0.000 1.181 85 V CA -0.805 61.383 62.300 -0.188 0.000 1.054 85 V CB 1.992 33.619 31.823 -0.327 0.000 1.085 85 V HN 0.691 nan 8.190 nan 0.000 0.446 86 S N 0.343 115.856 115.700 -0.312 0.000 2.557 86 S HA 0.808 5.307 4.470 0.049 0.000 0.291 86 S C -1.380 173.010 174.600 -0.350 0.000 1.116 86 S CA -0.425 57.660 58.200 -0.192 0.000 0.992 86 S CB 0.921 64.185 63.200 0.107 0.000 1.028 86 S HN 0.585 nan 8.310 nan 0.000 0.484 87 F N 4.377 124.361 119.950 0.056 0.000 2.420 87 F HA 0.553 5.108 4.527 0.047 0.000 0.342 87 F C 0.320 176.073 175.800 -0.078 0.000 1.113 87 F CA -0.937 57.061 58.000 -0.003 0.000 1.059 87 F CB 0.966 39.972 39.000 0.009 0.000 1.128 87 F HN 0.295 nan 8.300 nan 0.000 0.475 88 I N 3.567 124.139 120.570 0.003 0.000 2.437 88 I HA 0.334 4.533 4.170 0.049 0.000 0.298 88 I C -0.287 175.763 176.117 -0.112 0.000 0.984 88 I CA -0.669 60.510 61.300 -0.202 0.000 1.214 88 I CB 1.369 39.183 38.000 -0.311 0.000 1.365 88 I HN 0.642 nan 8.210 nan 0.000 0.469 89 D N 4.202 124.516 120.400 -0.144 0.000 2.610 89 D HA 0.781 5.450 4.640 0.049 0.000 0.271 89 D C -1.587 174.654 176.300 -0.099 0.000 1.174 89 D CA -0.660 53.288 54.000 -0.087 0.000 0.949 89 D CB 2.681 43.458 40.800 -0.038 0.000 1.430 89 D HN 0.563 nan 8.370 nan 0.000 0.467 90 A N 0.109 122.887 122.820 -0.070 0.000 2.574 90 A HA 0.646 4.996 4.320 0.049 0.000 0.297 90 A C -2.953 174.612 177.584 -0.032 0.000 1.062 90 A CA -1.278 50.724 52.037 -0.059 0.000 0.686 90 A CB 1.746 20.698 19.000 -0.079 0.000 1.285 90 A HN 0.416 nan 8.150 nan 0.000 0.403 91 P HA 0.485 nan 4.420 nan 0.000 0.279 91 P C 0.406 177.709 177.300 0.005 0.000 1.318 91 P CA 1.520 64.619 63.100 -0.002 0.000 0.819 91 P CB 0.607 32.309 31.700 0.004 0.000 0.927 92 G N 2.359 111.169 108.800 0.016 0.000 2.712 92 G HA2 -0.241 3.749 3.960 0.049 0.000 0.686 92 G HA3 -0.241 3.749 3.960 0.049 0.000 0.686 92 G C 0.458 175.399 174.900 0.068 0.000 1.321 92 G CA -0.102 45.022 45.100 0.040 0.000 0.813 92 G HN 0.547 nan 8.290 nan 0.000 0.599 93 H N 0.590 119.665 119.070 0.009 0.000 2.289 93 H HA -0.104 4.478 4.556 0.043 0.000 0.296 93 H C 2.391 177.756 175.328 0.062 0.000 1.091 93 H CA 2.897 58.983 56.048 0.064 0.000 1.274 93 H CB -0.021 29.754 29.762 0.022 0.000 1.364 93 H HN 0.669 nan 8.280 nan 0.000 0.490 94 E N -0.016 120.129 120.200 -0.090 0.000 2.077 94 E HA -0.110 4.270 4.350 0.049 0.000 0.193 94 E C 2.280 178.809 176.600 -0.117 0.000 0.989 94 E CA 1.357 57.674 56.400 -0.138 0.000 0.800 94 E CB -0.561 29.138 29.700 -0.002 0.000 0.746 94 E HN 0.573 nan 8.360 nan 0.000 0.452 95 A N 0.045 122.824 122.820 -0.069 0.000 1.930 95 A HA -0.117 4.233 4.320 0.049 0.000 0.217 95 A C 2.113 179.634 177.584 -0.104 0.000 1.175 95 A CA 1.288 53.285 52.037 -0.066 0.000 0.627 95 A CB -0.598 18.379 19.000 -0.038 0.000 0.815 95 A HN 0.357 nan 8.150 nan 0.000 0.443 96 L N -0.893 120.251 121.223 -0.132 0.000 2.056 96 L HA -0.090 4.280 4.340 0.049 0.000 0.207 96 L C 2.410 179.145 176.870 -0.224 0.000 1.078 96 L CA 1.770 56.499 54.840 -0.186 0.000 0.749 96 L CB -0.502 41.423 42.059 -0.223 0.000 0.901 96 L HN 0.285 nan 8.230 nan 0.000 0.433 97 M N -1.241 118.208 119.600 -0.251 0.000 2.117 97 M HA -0.165 4.344 4.480 0.049 0.000 0.262 97 M C 2.153 178.374 176.300 -0.133 0.000 1.065 97 M CA 1.940 57.120 55.300 -0.200 0.000 1.114 97 M CB -1.546 30.911 32.600 -0.239 0.000 1.361 97 M HN 0.265 nan 8.290 nan 0.000 0.408 98 T N 0.259 114.742 114.554 -0.119 0.000 2.746 98 T HA -0.106 4.273 4.350 0.049 0.000 0.267 98 T C 1.824 176.470 174.700 -0.090 0.000 1.039 98 T CA 1.878 63.927 62.100 -0.086 0.000 1.142 98 T CB -0.365 68.458 68.868 -0.075 0.000 0.866 98 T HN 0.398 nan 8.240 nan 0.000 0.444 99 T N 2.297 116.789 114.554 -0.103 0.000 2.746 99 T HA -0.012 4.367 4.350 0.049 0.000 0.267 99 T C 2.062 176.700 174.700 -0.102 0.000 1.039 99 T CA 1.141 63.181 62.100 -0.100 0.000 1.142 99 T CB -0.328 68.472 68.868 -0.114 0.000 0.866 99 T HN 0.329 nan 8.240 nan 0.000 0.444 100 M N 0.351 119.879 119.600 -0.120 0.000 2.132 100 M HA 0.032 4.541 4.480 0.049 0.000 0.263 100 M C 2.234 178.464 176.300 -0.116 0.000 1.065 100 M CA 1.488 56.718 55.300 -0.117 0.000 1.122 100 M CB -0.524 31.999 32.600 -0.128 0.000 1.365 100 M HN 0.195 nan 8.290 nan 0.000 0.411 101 L N -0.512 120.641 121.223 -0.116 0.000 2.141 101 L HA -0.108 4.262 4.340 0.049 0.000 0.209 101 L C 2.663 179.473 176.870 -0.100 0.000 1.094 101 L CA 0.988 55.749 54.840 -0.131 0.000 0.763 101 L CB -0.689 41.314 42.059 -0.094 0.000 0.908 101 L HN 0.282 nan 8.230 nan 0.000 0.437 102 A N -0.538 122.236 122.820 -0.076 0.000 1.984 102 A HA 0.174 4.524 4.320 0.049 0.000 0.214 102 A C 1.683 179.234 177.584 -0.055 0.000 1.173 102 A CA 1.007 53.008 52.037 -0.060 0.000 0.673 102 A CB -0.231 18.734 19.000 -0.058 0.000 0.830 102 A HN 0.361 nan 8.150 nan 0.000 0.453 103 G N -1.071 107.693 108.800 -0.059 0.000 4.757 103 G HA2 0.449 4.439 3.960 0.049 0.000 0.303 103 G HA3 0.449 4.439 3.960 0.049 0.000 0.303 103 G C 0.834 175.706 174.900 -0.048 0.000 1.318 103 G CA 0.680 45.754 45.100 -0.044 0.000 1.020 103 G HN 0.498 nan 8.290 nan 0.000 0.589 104 A N 0.892 123.676 122.820 -0.060 0.000 1.978 104 A HA -0.084 4.265 4.320 0.049 0.000 0.220 104 A C 2.630 180.192 177.584 -0.036 0.000 1.170 104 A CA 2.268 54.269 52.037 -0.060 0.000 0.636 104 A CB -0.342 18.612 19.000 -0.076 0.000 0.810 104 A HN 1.011 nan 8.150 nan 0.000 0.448 105 S N -0.349 115.337 115.700 -0.023 0.000 2.507 105 S HA 0.013 4.513 4.470 0.049 0.000 0.235 105 S C 1.476 176.082 174.600 0.010 0.000 0.988 105 S CA 1.189 59.386 58.200 -0.005 0.000 0.944 105 S CB -0.540 62.662 63.200 0.003 0.000 0.762 105 S HN 0.487 nan 8.310 nan 0.000 0.526 106 L N -0.180 121.048 121.223 0.008 0.000 2.558 106 L HA 0.357 4.726 4.340 0.049 0.000 0.225 106 L C 0.818 177.696 176.870 0.013 0.000 1.128 106 L CA 0.267 55.126 54.840 0.032 0.000 0.868 106 L CB -0.260 41.818 42.059 0.032 0.000 1.006 106 L HN 0.317 nan 8.230 nan 0.000 0.454 107 M N -0.485 119.107 119.600 -0.013 0.000 2.456 107 M HA 0.226 4.736 4.480 0.049 0.000 0.324 107 M C -0.207 176.085 176.300 -0.013 0.000 1.124 107 M CA -0.269 55.017 55.300 -0.023 0.000 0.959 107 M CB 2.245 34.820 32.600 -0.042 0.000 1.692 107 M HN -0.079 nan 8.290 nan 0.000 0.444 108 D N 1.139 121.532 120.400 -0.011 0.000 2.449 108 D HA 0.309 4.979 4.640 0.049 0.000 0.210 108 D C 0.594 176.892 176.300 -0.004 0.000 1.094 108 D CA 0.416 54.412 54.000 -0.007 0.000 0.846 108 D CB 1.622 42.418 40.800 -0.007 0.000 1.003 108 D HN 0.845 nan 8.370 nan 0.000 0.504 109 G N 0.040 108.838 108.800 -0.004 0.000 2.430 109 G HA2 0.581 4.571 3.960 0.049 0.000 0.300 109 G HA3 0.581 4.571 3.960 0.049 0.000 0.300 109 G C -1.919 172.990 174.900 0.014 0.000 1.330 109 G CA -0.090 45.017 45.100 0.011 0.000 0.813 109 G HN 0.177 nan 8.290 nan 0.000 0.487 110 A N -0.773 122.065 122.820 0.029 0.000 2.589 110 A HA 0.770 5.120 4.320 0.049 0.000 0.296 110 A C -1.453 176.162 177.584 0.051 0.000 1.062 110 A CA -0.515 51.544 52.037 0.037 0.000 0.686 110 A CB 1.234 20.241 19.000 0.013 0.000 1.282 110 A HN 0.902 nan 8.150 nan 0.000 0.404 111 I N 1.992 122.603 120.570 0.069 0.000 2.355 111 I HA 0.287 4.486 4.170 0.049 0.000 0.288 111 I C -0.862 175.290 176.117 0.057 0.000 0.999 111 I CA -0.698 60.639 61.300 0.061 0.000 1.163 111 I CB 1.625 39.672 38.000 0.077 0.000 1.316 111 I HN 0.558 nan 8.210 nan 0.000 0.454 112 L N 9.151 130.406 121.223 0.055 0.000 2.261 112 L HA 0.377 4.747 4.340 0.049 0.000 0.289 112 L C -0.386 176.536 176.870 0.087 0.000 1.059 112 L CA -0.150 54.744 54.840 0.090 0.000 0.816 112 L CB 1.031 43.151 42.059 0.101 0.000 1.191 112 L HN 0.263 nan 8.230 nan 0.000 0.431 113 V N 7.341 127.319 119.914 0.106 0.000 2.432 113 V HA 0.347 4.496 4.120 0.049 0.000 0.271 113 V C 0.376 176.568 176.094 0.164 0.000 1.046 113 V CA -0.146 62.218 62.300 0.105 0.000 0.945 113 V CB 0.830 32.713 31.823 0.100 0.000 0.992 113 V HN 0.580 nan 8.190 nan 0.000 0.471 114 I N 4.292 124.936 120.570 0.123 0.000 2.410 114 I HA 0.550 4.749 4.170 0.049 0.000 0.286 114 I C 0.510 176.617 176.117 -0.016 0.000 1.009 114 I CA -0.605 60.780 61.300 0.142 0.000 1.111 114 I CB 1.775 39.819 38.000 0.072 0.000 1.262 114 I HN 0.655 nan 8.210 nan 0.000 0.443 115 A N 4.393 127.053 122.820 -0.267 0.000 2.488 115 A HA 0.495 4.845 4.320 0.049 0.000 0.249 115 A C 1.189 178.621 177.584 -0.253 0.000 1.083 115 A CA 0.231 52.017 52.037 -0.419 0.000 0.768 115 A CB 0.643 19.093 19.000 -0.917 0.000 1.017 115 A HN 0.944 nan 8.150 nan 0.000 0.496 116 A N 2.575 125.310 122.820 -0.140 0.000 2.119 116 A HA -0.054 4.295 4.320 0.049 0.000 0.216 116 A C 1.388 178.922 177.584 -0.083 0.000 1.152 116 A CA 1.184 53.173 52.037 -0.080 0.000 0.708 116 A CB -0.392 18.589 19.000 -0.032 0.000 0.805 116 A HN 0.949 nan 8.150 nan 0.000 0.460 117 N N 0.147 118.780 118.700 -0.112 0.000 2.295 117 N HA 0.083 4.852 4.740 0.049 0.000 0.221 117 N C -0.521 174.929 175.510 -0.099 0.000 1.129 117 N CA 0.062 53.061 53.050 -0.086 0.000 0.836 117 N CB 0.028 38.474 38.487 -0.068 0.000 1.040 117 N HN 0.516 nan 8.380 nan 0.000 0.494 118 E N 0.244 120.367 120.200 -0.129 0.000 2.331 118 E HA 0.390 4.770 4.350 0.049 0.000 0.275 118 E C -2.870 173.669 176.600 -0.101 0.000 0.895 118 E CA -2.075 54.258 56.400 -0.112 0.000 0.753 118 E CB 2.184 31.806 29.700 -0.131 0.000 1.216 118 E HN 0.051 nan 8.360 nan 0.000 0.434 119 P HA -0.047 nan 4.420 nan 0.000 0.265 119 P C -0.842 176.383 177.300 -0.126 0.000 1.193 119 P CA -0.154 62.890 63.100 -0.092 0.000 0.765 119 P CB 0.412 32.060 31.700 -0.085 0.000 0.823 120 C N 6.380 125.600 119.300 -0.133 0.000 2.355 120 C HA 0.699 5.188 4.460 0.049 0.000 0.332 120 C C -2.368 172.459 174.990 -0.272 0.000 1.255 120 C CA -1.977 56.914 59.018 -0.212 0.000 1.792 120 C CB 0.572 28.215 27.740 -0.160 0.000 2.300 120 C HN 0.512 nan 8.230 nan 0.000 0.515 121 P HA 0.417 nan 4.420 nan 0.000 0.293 121 P C -0.967 176.083 177.300 -0.416 0.000 1.291 121 P CA -0.452 62.259 63.100 -0.648 0.000 0.867 121 P CB 1.010 31.846 31.700 -1.441 0.000 1.074 122 R N 2.596 122.867 120.500 -0.382 0.000 2.637 122 R HA 0.220 4.589 4.340 0.049 0.000 0.269 122 R C -1.587 174.515 176.300 -0.330 0.000 1.089 122 R CA -1.918 53.922 56.100 -0.434 0.000 1.177 122 R CB -0.918 28.892 30.300 -0.817 0.000 1.091 122 R HN 0.335 nan 8.270 nan 0.000 0.540 123 P HA -0.197 nan 4.420 nan 0.000 0.215 123 P C 0.923 178.142 177.300 -0.134 0.000 1.163 123 P CA 1.664 64.688 63.100 -0.127 0.000 0.894 123 P CB 0.202 31.857 31.700 -0.075 0.000 0.791 124 Q N -1.571 118.167 119.800 -0.103 0.000 2.167 124 Q HA -0.092 4.278 4.340 0.049 0.000 0.202 124 Q C 2.048 177.771 176.000 -0.462 0.000 0.970 124 Q CA 1.608 57.146 55.803 -0.443 0.000 0.855 124 Q CB -0.759 27.551 28.738 -0.712 0.000 0.911 124 Q HN 0.288 nan 8.270 nan 0.000 0.438 125 T N 0.726 115.117 114.554 -0.271 0.000 2.746 125 T HA -0.140 4.240 4.350 0.049 0.000 0.267 125 T C 1.676 176.384 174.700 0.013 0.000 1.039 125 T CA 1.087 63.087 62.100 -0.167 0.000 1.142 125 T CB -0.106 68.633 68.868 -0.213 0.000 0.866 125 T HN 0.262 nan 8.240 nan 0.000 0.444 126 R N 0.921 121.396 120.500 -0.041 0.000 2.075 126 R HA -0.035 4.335 4.340 0.049 0.000 0.232 126 R C 2.562 178.968 176.300 0.178 0.000 1.126 126 R CA 1.276 57.465 56.100 0.148 0.000 0.963 126 R CB -0.189 30.139 30.300 0.047 0.000 0.858 126 R HN 0.544 nan 8.270 nan 0.000 0.435 127 E N -0.430 119.836 120.200 0.111 0.000 2.150 127 E HA -0.159 4.221 4.350 0.049 0.000 0.193 127 E C 1.841 178.618 176.600 0.295 0.000 0.985 127 E CA 0.871 57.389 56.400 0.198 0.000 0.814 127 E CB -0.037 29.825 29.700 0.269 0.000 0.752 127 E HN 0.451 nan 8.360 nan 0.000 0.466 128 H N 0.705 119.878 119.070 0.172 0.000 2.357 128 H HA -0.024 4.558 4.556 0.043 0.000 0.301 128 H C 2.146 177.526 175.328 0.086 0.000 1.082 128 H CA 0.654 56.773 56.048 0.118 0.000 1.342 128 H CB -0.401 29.431 29.762 0.118 0.000 1.389 128 H HN 0.094 nan 8.280 nan 0.000 0.511 129 L N -0.005 121.372 121.223 0.257 0.000 2.131 129 L HA -0.167 4.202 4.340 0.049 0.000 0.210 129 L C 2.445 179.356 176.870 0.068 0.000 1.092 129 L CA 0.943 55.859 54.840 0.127 0.000 0.759 129 L CB -0.224 41.889 42.059 0.091 0.000 0.903 129 L HN 0.302 nan 8.230 nan 0.000 0.435 130 M N -0.849 118.816 119.600 0.108 0.000 2.117 130 M HA -0.212 4.297 4.480 0.049 0.000 0.262 130 M C 2.202 178.521 176.300 0.032 0.000 1.065 130 M CA 2.010 57.352 55.300 0.070 0.000 1.114 130 M CB -0.094 32.568 32.600 0.103 0.000 1.361 130 M HN 0.278 nan 8.290 nan 0.000 0.408 131 A N 0.612 123.457 122.820 0.043 0.000 1.898 131 A HA -0.106 4.244 4.320 0.049 0.000 0.216 131 A C 1.978 179.526 177.584 -0.060 0.000 1.181 131 A CA 1.353 53.376 52.037 -0.024 0.000 0.620 131 A CB -0.965 18.024 19.000 -0.019 0.000 0.819 131 A HN 0.593 nan 8.150 nan 0.000 0.442 132 L N -1.013 120.193 121.223 -0.028 0.000 2.083 132 L HA -0.237 4.133 4.340 0.049 0.000 0.209 132 L C 2.838 179.673 176.870 -0.058 0.000 1.083 132 L CA 1.697 56.510 54.840 -0.044 0.000 0.752 132 L CB -0.453 41.593 42.059 -0.021 0.000 0.899 132 L HN 0.484 nan 8.230 nan 0.000 0.433 133 Q N 0.727 120.496 119.800 -0.050 0.000 2.046 133 Q HA -0.175 4.195 4.340 0.049 0.000 0.200 133 Q C 2.119 178.073 176.000 -0.077 0.000 0.975 133 Q CA 1.733 57.502 55.803 -0.056 0.000 0.836 133 Q CB -0.193 28.520 28.738 -0.042 0.000 0.896 133 Q HN 0.442 nan 8.270 nan 0.000 0.428 134 I N 0.688 121.197 120.570 -0.102 0.000 2.163 134 I HA -0.268 3.932 4.170 0.049 0.000 0.243 134 I C 2.091 178.077 176.117 -0.219 0.000 1.085 134 I CA 1.522 62.711 61.300 -0.184 0.000 1.347 134 I CB -0.448 37.368 38.000 -0.307 0.000 1.044 134 I HN 0.410 nan 8.210 nan 0.000 0.408 135 I N -1.424 119.032 120.570 -0.190 0.000 3.564 135 I HA 0.280 4.479 4.170 0.049 0.000 0.294 135 I C 1.330 177.386 176.117 -0.103 0.000 1.289 135 I CA 0.633 61.836 61.300 -0.162 0.000 1.325 135 I CB -0.520 37.392 38.000 -0.146 0.000 1.039 135 I HN 0.310 nan 8.210 nan 0.000 0.474 136 G N 2.154 110.902 108.800 -0.086 0.000 2.221 136 G HA2 -0.328 3.661 3.960 0.049 0.000 0.265 136 G HA3 -0.328 3.661 3.960 0.049 0.000 0.265 136 G C -0.011 174.862 174.900 -0.046 0.000 1.041 136 G CA 0.480 45.544 45.100 -0.060 0.000 0.807 136 G HN 0.614 nan 8.290 nan 0.000 0.502 137 Q N 0.070 119.842 119.800 -0.047 0.000 2.377 137 Q HA 0.598 4.967 4.340 0.049 0.000 0.249 137 Q C 1.076 177.061 176.000 -0.024 0.000 1.005 137 Q CA -0.115 55.668 55.803 -0.033 0.000 0.912 137 Q CB 0.598 29.314 28.738 -0.037 0.000 1.223 137 Q HN 0.469 nan 8.270 nan 0.000 0.459 138 K N 2.389 122.781 120.400 -0.013 0.000 2.355 138 K HA 0.241 4.591 4.320 0.049 0.000 0.198 138 K C -0.225 176.388 176.600 0.021 0.000 1.039 138 K CA -0.121 56.164 56.287 -0.003 0.000 1.075 138 K CB 0.674 33.173 32.500 -0.002 0.000 0.870 138 K HN 0.419 nan 8.250 nan 0.000 0.540 139 N N 2.212 120.928 118.700 0.027 0.000 2.968 139 N HA 0.156 4.925 4.740 0.049 0.000 0.271 139 N C -0.760 174.782 175.510 0.053 0.000 1.174 139 N CA 0.436 53.521 53.050 0.059 0.000 1.096 139 N CB 0.266 38.780 38.487 0.045 0.000 1.403 139 N HN 0.152 nan 8.380 nan 0.000 0.522 140 I N 1.523 122.119 120.570 0.042 0.000 2.493 140 I HA 0.474 4.674 4.170 0.049 0.000 0.298 140 I C 0.104 176.191 176.117 -0.051 0.000 0.998 140 I CA -0.765 60.536 61.300 0.002 0.000 1.137 140 I CB 1.834 39.822 38.000 -0.021 0.000 1.310 140 I HN -0.008 nan 8.210 nan 0.000 0.445 141 I N 6.114 126.653 120.570 -0.052 0.000 2.545 141 I HA 0.448 4.647 4.170 0.049 0.000 0.292 141 I C -0.685 175.388 176.117 -0.073 0.000 1.040 141 I CA -0.557 60.672 61.300 -0.119 0.000 1.068 141 I CB 2.416 40.377 38.000 -0.065 0.000 1.251 141 I HN 0.353 nan 8.210 nan 0.000 0.424 142 I N 5.014 125.522 120.570 -0.103 0.000 2.354 142 I HA 0.476 4.675 4.170 0.049 0.000 0.292 142 I C 0.124 176.216 176.117 -0.041 0.000 0.989 142 I CA -0.469 60.798 61.300 -0.054 0.000 1.188 142 I CB 1.775 39.733 38.000 -0.072 0.000 1.342 142 I HN 0.595 nan 8.210 nan 0.000 0.457 143 A N 6.476 129.292 122.820 -0.007 0.000 2.280 143 A HA 0.291 4.640 4.320 0.049 0.000 0.320 143 A C -0.085 177.504 177.584 0.008 0.000 1.366 143 A CA -0.439 51.599 52.037 0.000 0.000 0.938 143 A CB 0.382 19.386 19.000 0.007 0.000 1.157 143 A HN 0.758 nan 8.150 nan 0.000 0.536 144 Q N 3.219 123.022 119.800 0.005 0.000 2.452 144 Q HA 0.066 4.436 4.340 0.049 0.000 0.230 144 Q C -0.061 175.943 176.000 0.006 0.000 1.180 144 Q CA -0.021 55.785 55.803 0.005 0.000 0.914 144 Q CB -0.037 28.717 28.738 0.026 0.000 1.408 144 Q HN 0.881 nan 8.270 nan 0.000 0.520 145 N N 2.437 121.133 118.700 -0.007 0.000 2.445 145 N HA 0.054 4.823 4.740 0.049 0.000 0.264 145 N C -0.577 174.918 175.510 -0.025 0.000 1.227 145 N CA -0.135 52.909 53.050 -0.010 0.000 0.963 145 N CB 0.469 38.953 38.487 -0.006 0.000 1.188 145 N HN 0.529 nan 8.380 nan 0.000 0.491 146 K N 0.702 121.099 120.400 -0.006 0.000 3.129 146 K HA -0.197 4.153 4.320 0.049 0.000 0.273 146 K C 0.602 177.206 176.600 0.006 0.000 1.123 146 K CA 0.043 56.331 56.287 0.001 0.000 0.800 146 K CB -1.477 31.004 32.500 -0.032 0.000 1.238 146 K HN 0.510 nan 8.250 nan 0.000 0.492 147 I N 2.263 122.843 120.570 0.017 0.000 2.567 147 I HA -0.216 3.984 4.170 0.049 0.000 0.257 147 I C 2.443 178.569 176.117 0.015 0.000 1.184 147 I CA 1.841 63.150 61.300 0.016 0.000 1.451 147 I CB -0.053 37.962 38.000 0.024 0.000 1.089 147 I HN 0.324 nan 8.210 nan 0.000 0.441 148 E N 0.414 120.630 120.200 0.027 0.000 2.482 148 E HA -0.148 4.232 4.350 0.049 0.000 0.196 148 E C 1.712 178.318 176.600 0.009 0.000 1.047 148 E CA 0.930 57.339 56.400 0.015 0.000 0.869 148 E CB -0.575 29.134 29.700 0.016 0.000 0.836 148 E HN 0.550 nan 8.360 nan 0.000 0.520 149 L N 1.290 122.520 121.223 0.013 0.000 2.591 149 L HA 0.134 4.503 4.340 0.049 0.000 0.228 149 L C 0.852 177.719 176.870 -0.006 0.000 1.133 149 L CA -0.057 54.785 54.840 0.005 0.000 0.880 149 L CB 0.330 42.391 42.059 0.003 0.000 1.033 149 L HN 0.004 nan 8.230 nan 0.000 0.450 150 V N -4.179 115.731 119.914 -0.007 0.000 3.040 150 V HA 0.464 4.614 4.120 0.049 0.000 0.312 150 V C -0.627 175.462 176.094 -0.008 0.000 1.115 150 V CA -1.181 61.113 62.300 -0.009 0.000 0.998 150 V CB 2.001 33.817 31.823 -0.011 0.000 1.042 150 V HN 0.106 nan 8.190 nan 0.000 0.433 151 D N 1.467 121.861 120.400 -0.009 0.000 2.377 151 D HA 0.106 4.775 4.640 0.049 0.000 0.245 151 D C 0.719 177.013 176.300 -0.009 0.000 1.196 151 D CA -0.436 53.558 54.000 -0.010 0.000 0.962 151 D CB 1.781 42.575 40.800 -0.010 0.000 1.127 151 D HN 0.705 nan 8.370 nan 0.000 0.471 152 K N -0.113 120.280 120.400 -0.012 0.000 2.103 152 K HA -0.245 4.105 4.320 0.049 0.000 0.207 152 K C 2.001 178.593 176.600 -0.014 0.000 1.048 152 K CA 1.638 57.915 56.287 -0.016 0.000 0.930 152 K CB -0.012 32.476 32.500 -0.020 0.000 0.716 152 K HN 0.575 nan 8.250 nan 0.000 0.444 153 E N 0.659 120.852 120.200 -0.011 0.000 2.051 153 E HA -0.222 4.158 4.350 0.049 0.000 0.192 153 E C 1.585 178.184 176.600 -0.002 0.000 0.991 153 E CA 1.410 57.805 56.400 -0.008 0.000 0.799 153 E CB 0.123 29.818 29.700 -0.008 0.000 0.748 153 E HN 0.233 nan 8.360 nan 0.000 0.449 154 K N -0.074 120.325 120.400 -0.003 0.000 2.211 154 K HA -0.040 4.310 4.320 0.049 0.000 0.203 154 K C 2.059 178.665 176.600 0.010 0.000 1.050 154 K CA 0.768 57.055 56.287 0.000 0.000 0.945 154 K CB 0.008 32.504 32.500 -0.007 0.000 0.732 154 K HN 0.141 nan 8.250 nan 0.000 0.451 155 A N 1.283 124.110 122.820 0.012 0.000 1.929 155 A HA -0.076 4.273 4.320 0.049 0.000 0.216 155 A C 2.050 179.670 177.584 0.060 0.000 1.176 155 A CA 1.034 53.089 52.037 0.030 0.000 0.628 155 A CB -0.432 18.578 19.000 0.017 0.000 0.816 155 A HN 0.130 nan 8.150 nan 0.000 0.444 156 L N -0.944 120.296 121.223 0.029 0.000 2.109 156 L HA -0.138 4.232 4.340 0.049 0.000 0.207 156 L C 2.638 179.557 176.870 0.081 0.000 1.086 156 L CA 1.537 56.395 54.840 0.029 0.000 0.760 156 L CB -0.386 41.661 42.059 -0.020 0.000 0.910 156 L HN 0.427 nan 8.230 nan 0.000 0.437 157 E N 0.925 121.156 120.200 0.051 0.000 2.051 157 E HA -0.254 4.126 4.350 0.049 0.000 0.192 157 E C 1.825 178.461 176.600 0.060 0.000 0.991 157 E CA 1.691 58.119 56.400 0.047 0.000 0.799 157 E CB -0.181 29.531 29.700 0.020 0.000 0.748 157 E HN 0.325 nan 8.360 nan 0.000 0.449 158 N N -1.192 117.541 118.700 0.054 0.000 2.120 158 N HA -0.216 4.553 4.740 0.049 0.000 0.188 158 N C 1.796 177.348 175.510 0.070 0.000 1.024 158 N CA 1.469 54.541 53.050 0.037 0.000 0.852 158 N CB -0.429 38.069 38.487 0.019 0.000 1.003 158 N HN 0.301 nan 8.380 nan 0.000 0.424 159 Y N 1.045 121.341 120.300 -0.007 0.000 2.165 159 Y HA -0.129 4.453 4.550 0.053 0.000 0.286 159 Y C 2.188 178.094 175.900 0.010 0.000 1.155 159 Y CA 1.598 59.699 58.100 0.001 0.000 1.164 159 Y CB -0.016 38.441 38.460 -0.004 0.000 0.978 159 Y HN 0.070 nan 8.280 nan 0.000 0.513 160 R N -0.152 120.489 120.500 0.235 0.000 2.096 160 R HA -0.188 4.182 4.340 0.049 0.000 0.235 160 R C 2.190 178.529 176.300 0.065 0.000 1.127 160 R CA 1.773 57.964 56.100 0.152 0.000 0.968 160 R CB -0.422 29.946 30.300 0.113 0.000 0.861 160 R HN 0.551 nan 8.270 nan 0.000 0.440 161 Q N 0.480 120.306 119.800 0.043 0.000 2.084 161 Q HA -0.118 4.251 4.340 0.049 0.000 0.202 161 Q C 2.219 178.244 176.000 0.041 0.000 0.978 161 Q CA 1.242 57.060 55.803 0.025 0.000 0.844 161 Q CB -0.145 28.589 28.738 -0.007 0.000 0.898 161 Q HN 0.395 nan 8.270 nan 0.000 0.426 162 I N 0.698 121.266 120.570 -0.003 0.000 2.226 162 I HA -0.262 3.937 4.170 0.049 0.000 0.245 162 I C 2.352 178.473 176.117 0.006 0.000 1.100 162 I CA 0.915 62.227 61.300 0.019 0.000 1.374 162 I CB -0.250 37.674 38.000 -0.127 0.000 1.057 162 I HN 0.090 nan 8.210 nan 0.000 0.413 163 K N 0.716 121.065 120.400 -0.085 0.000 2.063 163 K HA -0.216 4.133 4.320 0.049 0.000 0.208 163 K C 1.958 178.561 176.600 0.005 0.000 1.048 163 K CA 1.449 57.701 56.287 -0.059 0.000 0.928 163 K CB -0.340 32.153 32.500 -0.012 0.000 0.713 163 K HN 0.400 nan 8.250 nan 0.000 0.442 164 E N -0.420 119.808 120.200 0.046 0.000 2.051 164 E HA -0.167 4.212 4.350 0.049 0.000 0.192 164 E C 1.960 178.620 176.600 0.100 0.000 0.991 164 E CA 0.902 57.340 56.400 0.063 0.000 0.799 164 E CB -0.169 29.572 29.700 0.068 0.000 0.748 164 E HN 0.275 nan 8.360 nan 0.000 0.449 165 F N 1.570 121.497 119.950 -0.038 0.000 2.126 165 F HA -0.199 4.354 4.527 0.044 0.000 0.299 165 F C 2.145 177.925 175.800 -0.033 0.000 1.096 165 F CA 1.610 59.589 58.000 -0.035 0.000 1.255 165 F CB -0.045 38.930 39.000 -0.042 0.000 0.997 165 F HN 0.054 nan 8.300 nan 0.000 0.479 166 I N -1.453 118.956 120.570 -0.270 0.000 3.251 166 I HA 0.024 4.223 4.170 0.049 0.000 0.277 166 I C 0.790 176.778 176.117 -0.216 0.000 1.268 166 I CA 0.180 61.252 61.300 -0.380 0.000 1.449 166 I CB -0.925 36.925 38.000 -0.250 0.000 1.083 166 I HN 0.076 nan 8.210 nan 0.000 0.464 167 E N 2.453 122.580 120.200 -0.123 0.000 2.465 167 E HA 0.140 4.520 4.350 0.049 0.000 0.260 167 E C 1.244 177.795 176.600 -0.081 0.000 0.980 167 E CA 1.000 57.355 56.400 -0.074 0.000 0.927 167 E CB 0.242 29.922 29.700 -0.033 0.000 0.934 167 E HN 0.581 nan 8.360 nan 0.000 0.459 168 G N 3.135 111.896 108.800 -0.065 0.000 2.179 168 G HA2 -0.300 3.690 3.960 0.049 0.000 0.260 168 G HA3 -0.300 3.690 3.960 0.049 0.000 0.260 168 G C 0.349 175.204 174.900 -0.074 0.000 0.977 168 G CA 0.717 45.784 45.100 -0.056 0.000 0.641 168 G HN 0.786 nan 8.290 nan 0.000 0.533 169 T N -3.129 111.359 114.554 -0.111 0.000 2.919 169 T HA 0.652 5.032 4.350 0.049 0.000 0.282 169 T C 1.722 176.361 174.700 -0.101 0.000 1.020 169 T CA 0.635 62.659 62.100 -0.126 0.000 0.994 169 T CB 1.537 70.274 68.868 -0.218 0.000 1.180 169 T HN 1.298 nan 8.240 nan 0.000 0.566 170 V N -1.781 118.078 119.914 -0.092 0.000 3.241 170 V HA 0.275 4.425 4.120 0.049 0.000 0.269 170 V C 2.012 178.065 176.094 -0.067 0.000 1.151 170 V CA 1.274 63.535 62.300 -0.065 0.000 1.158 170 V CB -1.745 30.045 31.823 -0.055 0.000 0.764 170 V HN 1.001 nan 8.190 nan 0.000 0.508 171 A N -0.383 122.374 122.820 -0.105 0.000 2.430 171 A HA 0.265 4.615 4.320 0.049 0.000 0.243 171 A C 1.943 179.462 177.584 -0.107 0.000 1.254 171 A CA 0.435 52.410 52.037 -0.104 0.000 0.914 171 A CB -0.270 18.648 19.000 -0.136 0.000 0.998 171 A HN 0.557 nan 8.150 nan 0.000 0.515 172 E N 0.819 120.961 120.200 -0.096 0.000 2.160 172 E HA -0.208 4.172 4.350 0.049 0.000 0.195 172 E C 0.852 177.424 176.600 -0.047 0.000 0.991 172 E CA 1.500 57.853 56.400 -0.078 0.000 0.810 172 E CB -0.129 29.536 29.700 -0.060 0.000 0.742 172 E HN 0.792 nan 8.360 nan 0.000 0.466 173 N N -0.389 118.298 118.700 -0.022 0.000 2.268 173 N HA 0.155 4.925 4.740 0.049 0.000 0.204 173 N C -0.619 174.889 175.510 -0.004 0.000 1.124 173 N CA -0.253 52.809 53.050 0.021 0.000 0.838 173 N CB 0.908 39.437 38.487 0.070 0.000 0.994 173 N HN 0.045 nan 8.380 nan 0.000 0.489 174 A N 1.904 124.671 122.820 -0.088 0.000 2.388 174 A HA 0.364 4.714 4.320 0.049 0.000 0.257 174 A C -2.211 175.194 177.584 -0.298 0.000 1.095 174 A CA -1.043 50.865 52.037 -0.216 0.000 0.791 174 A CB 0.120 19.021 19.000 -0.165 0.000 1.029 174 A HN -0.004 nan 8.150 nan 0.000 0.489 175 P HA 0.398 nan 4.420 nan 0.000 0.278 175 P C -0.860 176.294 177.300 -0.243 0.000 1.238 175 P CA -0.004 62.852 63.100 -0.407 0.000 0.794 175 P CB 0.586 31.892 31.700 -0.658 0.000 0.955 176 I N 3.370 123.863 120.570 -0.128 0.000 2.359 176 I HA 0.336 4.535 4.170 0.049 0.000 0.284 176 I C -0.069 176.060 176.117 0.020 0.000 1.018 176 I CA -0.443 60.791 61.300 -0.109 0.000 1.173 176 I CB 0.576 38.387 38.000 -0.316 0.000 1.326 176 I HN 0.101 nan 8.210 nan 0.000 0.462 177 I N 8.386 128.951 120.570 -0.008 0.000 2.328 177 I HA 0.332 4.531 4.170 0.049 0.000 0.287 177 I C -2.395 173.745 176.117 0.039 0.000 1.012 177 I CA -2.040 59.273 61.300 0.022 0.000 1.195 177 I CB 1.097 39.093 38.000 -0.006 0.000 1.350 177 I HN 0.212 nan 8.210 nan 0.000 0.464 178 P HA 0.318 nan 4.420 nan 0.000 0.276 178 P C -0.654 176.669 177.300 0.038 0.000 1.243 178 P CA 0.025 63.158 63.100 0.056 0.000 0.768 178 P CB 0.533 32.272 31.700 0.064 0.000 0.856 179 I N -1.314 119.276 120.570 0.033 0.000 3.279 179 I HA 0.719 4.919 4.170 0.049 0.000 0.315 179 I C -1.068 175.073 176.117 0.040 0.000 1.225 179 I CA -1.099 60.223 61.300 0.036 0.000 0.947 179 I CB 2.457 40.475 38.000 0.030 0.000 1.293 179 I HN 0.091 nan 8.210 nan 0.000 0.468 180 S N 1.368 117.101 115.700 0.055 0.000 2.718 180 S HA 0.696 5.196 4.470 0.049 0.000 0.294 180 S C 0.553 175.180 174.600 0.045 0.000 1.157 180 S CA 0.052 58.295 58.200 0.073 0.000 1.121 180 S CB 1.197 64.488 63.200 0.152 0.000 1.015 180 S HN 0.953 nan 8.310 nan 0.000 0.479 181 A N 4.549 127.374 122.820 0.009 0.000 1.930 181 A HA 0.021 4.371 4.320 0.049 0.000 0.217 181 A C 1.873 179.429 177.584 -0.045 0.000 1.175 181 A CA 1.271 53.299 52.037 -0.015 0.000 0.627 181 A CB -0.590 18.395 19.000 -0.025 0.000 0.815 181 A HN 0.795 nan 8.150 nan 0.000 0.443 182 L N -0.736 120.428 121.223 -0.097 0.000 2.046 182 L HA -0.126 4.244 4.340 0.049 0.000 0.208 182 L C 1.935 178.624 176.870 -0.301 0.000 1.077 182 L CA 2.287 56.989 54.840 -0.230 0.000 0.747 182 L CB -0.634 41.207 42.059 -0.363 0.000 0.896 182 L HN 0.562 nan 8.230 nan 0.000 0.432 183 H N -0.920 118.152 119.070 0.004 0.000 2.551 183 H HA 0.395 4.981 4.556 0.049 0.000 0.271 183 H C 1.200 176.532 175.328 0.006 0.000 0.984 183 H CA 0.437 56.486 56.048 0.001 0.000 1.164 183 H CB 0.096 29.860 29.762 0.003 0.000 1.437 183 H HN 0.401 nan 8.280 nan 0.000 0.550 184 G N 0.778 109.629 108.800 0.085 0.000 2.246 184 G HA2 -0.226 3.764 3.960 0.049 0.000 0.273 184 G HA3 -0.226 3.764 3.960 0.049 0.000 0.273 184 G C 0.061 175.025 174.900 0.107 0.000 1.055 184 G CA 0.154 45.299 45.100 0.074 0.000 0.851 184 G HN 0.638 nan 8.290 nan 0.000 0.500 185 A N -0.081 122.804 122.820 0.109 0.000 2.274 185 A HA 0.735 5.085 4.320 0.049 0.000 0.309 185 A C 1.058 178.692 177.584 0.082 0.000 1.226 185 A CA 0.736 52.833 52.037 0.100 0.000 0.853 185 A CB 0.358 19.409 19.000 0.085 0.000 1.146 185 A HN 1.683 nan 8.150 nan 0.000 0.518 186 N N 1.063 119.813 118.700 0.084 0.000 2.782 186 N HA -0.154 4.615 4.740 0.049 0.000 0.251 186 N C 0.598 176.149 175.510 0.069 0.000 1.101 186 N CA 1.066 54.150 53.050 0.056 0.000 0.764 186 N CB -1.076 37.433 38.487 0.035 0.000 1.122 186 N HN 0.555 nan 8.380 nan 0.000 0.561 187 I N 0.673 121.309 120.570 0.110 0.000 2.394 187 I HA -0.206 3.993 4.170 0.049 0.000 0.251 187 I C 2.185 178.381 176.117 0.132 0.000 1.136 187 I CA 1.788 63.153 61.300 0.110 0.000 1.425 187 I CB -1.098 36.973 38.000 0.119 0.000 1.079 187 I HN 0.431 nan 8.210 nan 0.000 0.425 188 D N 1.258 121.761 120.400 0.171 0.000 2.149 188 D HA -0.149 4.520 4.640 0.049 0.000 0.198 188 D C 2.058 178.411 176.300 0.088 0.000 0.990 188 D CA 1.067 55.164 54.000 0.161 0.000 0.839 188 D CB -0.852 39.973 40.800 0.041 0.000 0.948 188 D HN 0.228 nan 8.370 nan 0.000 0.460 189 V N 0.705 120.643 119.914 0.041 0.000 2.427 189 V HA -0.189 3.961 4.120 0.049 0.000 0.248 189 V C 2.583 178.690 176.094 0.022 0.000 1.051 189 V CA 1.226 63.539 62.300 0.022 0.000 1.048 189 V CB -0.582 31.248 31.823 0.012 0.000 0.666 189 V HN 0.157 nan 8.190 nan 0.000 0.456 190 L N 0.017 121.262 121.223 0.036 0.000 2.056 190 L HA -0.062 4.308 4.340 0.049 0.000 0.207 190 L C 2.350 179.247 176.870 0.045 0.000 1.078 190 L CA 1.832 56.692 54.840 0.034 0.000 0.749 190 L CB -0.516 41.565 42.059 0.037 0.000 0.901 190 L HN 0.119 nan 8.230 nan 0.000 0.433 191 V N 0.115 120.069 119.914 0.066 0.000 2.407 191 V HA -0.281 3.868 4.120 0.049 0.000 0.248 191 V C 2.674 178.729 176.094 -0.065 0.000 1.055 191 V CA 1.964 64.307 62.300 0.072 0.000 1.049 191 V CB -0.828 31.087 31.823 0.154 0.000 0.662 191 V HN 0.505 nan 8.190 nan 0.000 0.455 192 K N 1.483 121.791 120.400 -0.153 0.000 2.097 192 K HA -0.089 4.261 4.320 0.049 0.000 0.206 192 K C 2.008 178.499 176.600 -0.182 0.000 1.049 192 K CA 1.847 57.883 56.287 -0.417 0.000 0.933 192 K CB -0.735 31.601 32.500 -0.274 0.000 0.717 192 K HN 0.374 nan 8.250 nan 0.000 0.442 193 A N 0.600 123.414 122.820 -0.010 0.000 1.972 193 A HA -0.055 4.295 4.320 0.049 0.000 0.219 193 A C 2.233 179.924 177.584 0.178 0.000 1.169 193 A CA 1.518 53.649 52.037 0.157 0.000 0.635 193 A CB -0.608 18.432 19.000 0.067 0.000 0.810 193 A HN 0.365 nan 8.150 nan 0.000 0.446 194 I N -0.422 120.192 120.570 0.074 0.000 2.286 194 I HA -0.209 3.991 4.170 0.049 0.000 0.248 194 I C 2.414 178.545 176.117 0.023 0.000 1.115 194 I CA 1.157 62.504 61.300 0.078 0.000 1.392 194 I CB -0.252 37.803 38.000 0.091 0.000 1.065 194 I HN 0.281 nan 8.210 nan 0.000 0.418 195 E N 0.678 120.841 120.200 -0.062 0.000 2.072 195 E HA -0.183 4.196 4.350 0.049 0.000 0.191 195 E C 1.697 178.237 176.600 -0.100 0.000 0.985 195 E CA 1.165 57.502 56.400 -0.106 0.000 0.801 195 E CB -0.253 29.312 29.700 -0.225 0.000 0.750 195 E HN 0.490 nan 8.360 nan 0.000 0.452 196 D N -0.687 119.652 120.400 -0.100 0.000 2.194 196 D HA -0.049 4.620 4.640 0.049 0.000 0.204 196 D C 1.431 177.492 176.300 -0.398 0.000 0.964 196 D CA 0.688 54.545 54.000 -0.237 0.000 0.846 196 D CB -0.112 40.525 40.800 -0.272 0.000 0.962 196 D HN 0.180 nan 8.370 nan 0.000 0.490 197 F N -0.193 119.729 119.950 -0.048 0.000 2.720 197 F HA 0.325 4.882 4.527 0.048 0.000 0.301 197 F C 1.140 176.924 175.800 -0.028 0.000 1.103 197 F CA 0.045 58.026 58.000 -0.032 0.000 1.291 197 F CB 0.793 39.779 39.000 -0.024 0.000 1.086 197 F HN -0.220 nan 8.300 nan 0.000 0.592 198 I N 1.333 121.964 120.570 0.102 0.000 2.954 198 I HA 0.254 4.454 4.170 0.049 0.000 0.312 198 I C -2.640 173.477 176.117 -0.001 0.000 1.391 198 I CA -1.732 59.597 61.300 0.049 0.000 0.906 198 I CB 0.201 38.232 38.000 0.051 0.000 2.079 198 I HN -0.235 nan 8.210 nan 0.000 0.618 199 P HA 0.121 nan 4.420 nan 0.000 0.272 199 P C 0.020 177.302 177.300 -0.030 0.000 1.230 199 P CA 0.014 63.090 63.100 -0.039 0.000 0.788 199 P CB 0.479 32.145 31.700 -0.056 0.000 0.949 200 T N 3.806 118.340 114.554 -0.032 0.000 2.853 200 T HA 0.180 4.560 4.350 0.049 0.000 0.298 200 T C -1.975 172.710 174.700 -0.024 0.000 0.978 200 T CA -0.483 61.601 62.100 -0.028 0.000 1.152 200 T CB -0.675 68.175 68.868 -0.031 0.000 0.914 200 T HN 0.331 nan 8.240 nan 0.000 0.539 201 P HA 0.142 nan 4.420 nan 0.000 0.270 201 P C -0.234 177.057 177.300 -0.015 0.000 1.223 201 P CA -0.532 62.560 63.100 -0.014 0.000 0.785 201 P CB 0.459 32.155 31.700 -0.007 0.000 0.923 202 K N 3.201 123.593 120.400 -0.013 0.000 2.127 202 K HA 0.180 4.530 4.320 0.049 0.000 0.261 202 K C 0.324 176.921 176.600 -0.004 0.000 1.129 202 K CA 0.172 56.452 56.287 -0.012 0.000 0.993 202 K CB -0.092 32.401 32.500 -0.012 0.000 1.410 202 K HN 0.397 nan 8.250 nan 0.000 0.380 203 R N 0.909 121.408 120.500 -0.001 0.000 2.459 203 R HA 0.135 4.504 4.340 0.049 0.000 0.281 203 R C 0.041 176.351 176.300 0.018 0.000 1.050 203 R CA -0.682 55.426 56.100 0.012 0.000 1.055 203 R CB 0.778 31.093 30.300 0.024 0.000 1.045 203 R HN 0.290 nan 8.270 nan 0.000 0.495 204 D N 3.184 123.599 120.400 0.024 0.000 2.411 204 D HA 0.138 4.807 4.640 0.049 0.000 0.225 204 D C -1.708 174.619 176.300 0.045 0.000 1.156 204 D CA -2.336 51.681 54.000 0.028 0.000 0.874 204 D CB 1.378 42.192 40.800 0.023 0.000 1.034 204 D HN 0.182 nan 8.370 nan 0.000 0.502 205 P HA -0.025 nan 4.420 nan 0.000 0.228 205 P C 0.732 178.077 177.300 0.074 0.000 1.151 205 P CA 0.570 63.730 63.100 0.100 0.000 0.770 205 P CB 0.335 32.109 31.700 0.124 0.000 0.786 206 N N -0.978 117.751 118.700 0.050 0.000 2.280 206 N HA 0.042 4.811 4.740 0.049 0.000 0.192 206 N C 0.432 175.959 175.510 0.028 0.000 1.109 206 N CA 0.231 53.303 53.050 0.036 0.000 0.855 206 N CB 0.251 38.756 38.487 0.029 0.000 0.974 206 N HN 0.271 nan 8.380 nan 0.000 0.482 207 K N 1.648 122.065 120.400 0.029 0.000 2.276 207 K HA 0.151 4.501 4.320 0.049 0.000 0.259 207 K C -2.429 174.184 176.600 0.021 0.000 1.001 207 K CA -1.298 55.003 56.287 0.024 0.000 0.927 207 K CB 0.020 32.535 32.500 0.025 0.000 0.969 207 K HN -0.108 nan 8.250 nan 0.000 0.490 208 P HA -0.002 nan 4.420 nan 0.000 0.264 208 P C -2.376 174.931 177.300 0.012 0.000 1.193 208 P CA -0.768 62.339 63.100 0.012 0.000 0.763 208 P CB 0.048 31.754 31.700 0.011 0.000 0.810 209 P HA 0.113 nan 4.420 nan 0.000 0.269 209 P C -0.720 176.582 177.300 0.004 0.000 1.215 209 P CA 0.179 63.280 63.100 0.001 0.000 0.780 209 P CB 0.735 32.427 31.700 -0.013 0.000 0.898 210 K N 2.361 122.764 120.400 0.006 0.000 2.588 210 K HA 0.501 4.850 4.320 0.049 0.000 0.250 210 K C -1.345 175.259 176.600 0.007 0.000 0.972 210 K CA -0.578 55.715 56.287 0.008 0.000 0.821 210 K CB 1.493 34.002 32.500 0.016 0.000 1.249 210 K HN 0.485 nan 8.250 nan 0.000 0.442 211 M N 6.645 126.246 119.600 0.003 0.000 2.326 211 M HA 0.414 4.924 4.480 0.049 0.000 0.306 211 M C -1.742 174.561 176.300 0.005 0.000 1.054 211 M CA -0.856 54.444 55.300 0.000 0.000 0.922 211 M CB 1.214 33.807 32.600 -0.011 0.000 1.632 211 M HN 0.571 nan 8.290 nan 0.000 0.436 212 L N 5.614 126.843 121.223 0.011 0.000 2.260 212 L HA 0.418 4.788 4.340 0.049 0.000 0.289 212 L C -0.491 176.384 176.870 0.008 0.000 1.057 212 L CA -0.987 53.860 54.840 0.012 0.000 0.811 212 L CB 1.148 43.220 42.059 0.022 0.000 1.184 212 L HN 0.467 nan 8.230 nan 0.000 0.429 213 V N 4.740 124.652 119.914 -0.002 0.000 2.508 213 V HA -0.025 4.124 4.120 0.049 0.000 0.281 213 V C 0.825 176.912 176.094 -0.012 0.000 1.041 213 V CA -0.057 62.236 62.300 -0.011 0.000 1.016 213 V CB 1.673 33.482 31.823 -0.022 0.000 0.984 213 V HN 0.638 nan 8.190 nan 0.000 0.478 214 L N 4.936 126.156 121.223 -0.006 0.000 2.286 214 L HA 0.384 4.754 4.340 0.049 0.000 0.203 214 L C 0.993 177.836 176.870 -0.046 0.000 1.068 214 L CA 1.385 56.229 54.840 0.006 0.000 0.811 214 L CB 0.007 42.105 42.059 0.065 0.000 0.989 214 L HN 0.574 nan 8.230 nan 0.000 0.467 215 R N -1.026 119.420 120.500 -0.090 0.000 2.799 215 R HA 0.644 5.013 4.340 0.049 0.000 0.270 215 R C -1.038 175.018 176.300 -0.408 0.000 1.010 215 R CA -0.211 55.714 56.100 -0.292 0.000 0.916 215 R CB 1.709 31.826 30.300 -0.306 0.000 1.228 215 R HN 0.107 nan 8.270 nan 0.000 0.469 216 S N 0.364 115.636 115.700 -0.714 0.000 2.548 216 S HA 0.846 5.346 4.470 0.049 0.000 0.276 216 S C -0.992 173.188 174.600 -0.701 0.000 1.129 216 S CA -0.713 57.200 58.200 -0.479 0.000 0.931 216 S CB 1.330 64.407 63.200 -0.205 0.000 1.068 216 S HN 0.364 nan 8.310 nan 0.000 0.480 217 F N 0.366 120.315 119.950 -0.002 0.000 2.726 217 F HA 0.682 5.238 4.527 0.049 0.000 0.324 217 F C -0.584 175.222 175.800 0.010 0.000 1.140 217 F CA -0.998 57.003 58.000 0.002 0.000 0.964 217 F CB 1.010 40.013 39.000 0.004 0.000 1.399 217 F HN 0.615 nan 8.300 nan 0.000 0.491 218 D N 0.727 121.279 120.400 0.252 0.000 2.454 218 D HA 0.299 4.969 4.640 0.049 0.000 0.247 218 D C 0.251 176.628 176.300 0.130 0.000 1.129 218 D CA -0.333 53.756 54.000 0.149 0.000 0.877 218 D CB 1.642 42.511 40.800 0.115 0.000 1.082 218 D HN 0.419 nan 8.370 nan 0.000 0.537 219 V N 1.207 121.177 119.914 0.094 0.000 3.630 219 V HA 0.252 4.401 4.120 0.049 0.000 0.273 219 V C 0.429 176.541 176.094 0.030 0.000 1.248 219 V CA -0.385 61.935 62.300 0.034 0.000 1.170 219 V CB -0.820 31.002 31.823 -0.001 0.000 0.899 219 V HN 0.335 nan 8.190 nan 0.000 0.457 220 N N 2.763 121.490 118.700 0.045 0.000 2.470 220 N HA 0.173 4.943 4.740 0.049 0.000 0.268 220 N C 0.092 175.621 175.510 0.031 0.000 1.136 220 N CA -0.114 52.957 53.050 0.035 0.000 0.961 220 N CB 0.816 39.327 38.487 0.040 0.000 1.067 220 N HN 0.343 nan 8.380 nan 0.000 0.468 221 K N 2.460 122.873 120.400 0.021 0.000 2.552 221 K HA -0.067 4.282 4.320 0.049 0.000 0.276 221 K C -1.054 175.560 176.600 0.023 0.000 0.960 221 K CA -0.531 55.767 56.287 0.018 0.000 0.961 221 K CB -0.385 32.122 32.500 0.012 0.000 0.902 221 K HN 0.386 nan 8.250 nan 0.000 0.515 222 P HA -0.234 nan 4.420 nan 0.000 0.212 222 P C 0.224 177.538 177.300 0.024 0.000 0.886 222 P CA 1.825 64.940 63.100 0.025 0.000 1.017 222 P CB -0.245 31.467 31.700 0.019 0.000 0.686 229 L N 1.983 123.209 121.223 0.005 0.000 2.407 229 L HA 0.639 5.008 4.340 0.049 0.000 0.282 229 L C 0.646 177.526 176.870 0.016 0.000 1.110 229 L CA -0.546 54.301 54.840 0.013 0.000 0.863 229 L CB -0.240 41.827 42.059 0.014 0.000 1.207 229 L HN 0.755 nan 8.230 nan 0.000 0.454 230 V N 3.534 123.461 119.914 0.022 0.000 2.732 230 V HA 0.658 4.807 4.120 0.049 0.000 0.297 230 V C 1.449 177.567 176.094 0.039 0.000 1.060 230 V CA -0.198 62.118 62.300 0.026 0.000 1.038 230 V CB 1.312 33.152 31.823 0.029 0.000 1.003 230 V HN 1.093 nan 8.190 nan 0.000 0.481 231 G N 2.017 110.840 108.800 0.039 0.000 2.667 231 G HA2 0.424 4.413 3.960 0.049 0.000 0.250 231 G HA3 0.424 4.413 3.960 0.049 0.000 0.250 231 G C 0.535 175.472 174.900 0.062 0.000 1.212 231 G CA 0.052 45.180 45.100 0.047 0.000 0.874 231 G HN 1.145 nan 8.290 nan 0.000 0.561 232 G N -1.813 107.027 108.800 0.065 0.000 2.559 232 G HA2 0.402 4.392 3.960 0.049 0.000 0.235 232 G HA3 0.402 4.392 3.960 0.049 0.000 0.235 232 G C -0.392 174.560 174.900 0.087 0.000 1.266 232 G CA -0.171 44.977 45.100 0.079 0.000 0.847 232 G HN 0.648 nan 8.290 nan 0.000 0.583 233 V N 2.341 122.332 119.914 0.128 0.000 2.555 233 V HA 0.464 4.613 4.120 0.049 0.000 0.302 233 V C 0.119 176.313 176.094 0.166 0.000 1.038 233 V CA -0.573 61.815 62.300 0.147 0.000 0.887 233 V CB 1.625 33.553 31.823 0.175 0.000 0.991 233 V HN 0.565 nan 8.190 nan 0.000 0.434 234 L N 3.706 124.994 121.223 0.108 0.000 2.333 234 L HA 0.614 4.983 4.340 0.049 0.000 0.280 234 L C -1.059 175.859 176.870 0.080 0.000 1.004 234 L CA -0.565 54.317 54.840 0.070 0.000 0.820 234 L CB 1.910 43.984 42.059 0.025 0.000 1.247 234 L HN 0.514 nan 8.230 nan 0.000 0.416 235 D N 2.076 122.538 120.400 0.103 0.000 2.217 235 D HA 0.760 5.430 4.640 0.049 0.000 0.243 235 D C 0.098 176.402 176.300 0.007 0.000 1.054 235 D CA 0.110 54.157 54.000 0.079 0.000 0.838 235 D CB 2.327 43.253 40.800 0.210 0.000 1.162 235 D HN 0.713 nan 8.370 nan 0.000 0.472 236 G N -0.077 108.695 108.800 -0.047 0.000 2.490 236 G HA2 0.448 4.437 3.960 0.049 0.000 0.308 236 G HA3 0.448 4.437 3.960 0.049 0.000 0.308 236 G C -1.403 173.442 174.900 -0.092 0.000 1.286 236 G CA -0.616 44.455 45.100 -0.048 0.000 0.825 236 G HN 0.265 nan 8.290 nan 0.000 0.479 237 S N -0.076 115.608 115.700 -0.027 0.000 2.478 237 S HA 0.550 5.049 4.470 0.049 0.000 0.312 237 S C -0.085 174.519 174.600 0.007 0.000 1.094 237 S CA -0.354 57.843 58.200 -0.006 0.000 1.081 237 S CB 1.093 64.354 63.200 0.102 0.000 1.007 237 S HN 0.478 nan 8.310 nan 0.000 0.475 238 I N 3.469 124.039 120.570 -0.000 0.000 2.396 238 I HA 0.116 4.316 4.170 0.049 0.000 0.289 238 I C 1.128 177.264 176.117 0.031 0.000 1.056 238 I CA -0.268 61.037 61.300 0.008 0.000 1.365 238 I CB 1.071 39.070 38.000 -0.002 0.000 1.407 238 I HN 0.580 nan 8.210 nan 0.000 0.509 239 V N 2.148 122.079 119.914 0.030 0.000 3.643 239 V HA 0.290 4.439 4.120 0.049 0.000 0.280 239 V C 0.211 176.325 176.094 0.033 0.000 1.351 239 V CA 0.158 62.478 62.300 0.034 0.000 1.073 239 V CB -0.139 31.702 31.823 0.030 0.000 0.863 239 V HN 0.881 nan 8.190 nan 0.000 0.436 240 Q N -0.408 119.412 119.800 0.032 0.000 2.426 240 Q HA 0.522 4.891 4.340 0.049 0.000 0.278 240 Q C 0.173 176.194 176.000 0.035 0.000 1.007 240 Q CA 0.199 56.023 55.803 0.034 0.000 0.850 240 Q CB 1.898 30.652 28.738 0.026 0.000 1.427 240 Q HN 0.879 nan 8.270 nan 0.000 0.391 241 G N 2.593 111.420 108.800 0.046 0.000 2.552 241 G HA2 -0.316 3.673 3.960 0.049 0.000 0.265 241 G HA3 -0.316 3.673 3.960 0.049 0.000 0.265 241 G C -1.001 173.930 174.900 0.052 0.000 1.234 241 G CA 0.487 45.615 45.100 0.047 0.000 0.944 241 G HN 0.944 nan 8.290 nan 0.000 0.568 242 K N -1.611 118.788 120.400 -0.003 0.000 2.579 242 K HA 0.775 5.124 4.320 0.049 0.000 0.284 242 K C -1.273 175.248 176.600 -0.132 0.000 0.990 242 K CA -1.217 55.006 56.287 -0.107 0.000 0.880 242 K CB 1.476 33.884 32.500 -0.155 0.000 1.488 242 K HN 0.663 nan 8.250 nan 0.000 0.425 243 L N 1.178 122.278 121.223 -0.206 0.000 2.346 243 L HA 0.591 4.960 4.340 0.049 0.000 0.274 243 L C -0.772 175.997 176.870 -0.168 0.000 1.007 243 L CA -0.884 53.870 54.840 -0.143 0.000 0.818 243 L CB 2.124 44.117 42.059 -0.110 0.000 1.284 243 L HN 0.729 nan 8.230 nan 0.000 0.424 244 K N 1.655 121.995 120.400 -0.101 0.000 2.422 244 K HA 0.484 4.834 4.320 0.049 0.000 0.251 244 K C -1.121 175.454 176.600 -0.042 0.000 0.933 244 K CA -0.686 55.553 56.287 -0.080 0.000 0.798 244 K CB 2.421 34.885 32.500 -0.060 0.000 1.238 244 K HN 0.287 nan 8.250 nan 0.000 0.428 245 V N 3.172 123.070 119.914 -0.028 0.000 2.617 245 V HA 0.116 4.266 4.120 0.049 0.000 0.304 245 V C 1.407 177.495 176.094 -0.009 0.000 1.040 245 V CA 2.001 64.295 62.300 -0.009 0.000 1.149 245 V CB 0.498 32.323 31.823 0.004 0.000 0.914 245 V HN 1.165 nan 8.190 nan 0.000 0.487 246 G N 3.709 112.505 108.800 -0.006 0.000 2.234 246 G HA2 -0.187 3.803 3.960 0.049 0.000 0.235 246 G HA3 -0.187 3.803 3.960 0.049 0.000 0.235 246 G C -0.025 174.870 174.900 -0.008 0.000 0.997 246 G CA 0.008 45.105 45.100 -0.006 0.000 0.623 246 G HN 0.673 nan 8.290 nan 0.000 0.514 247 D N 1.264 121.657 120.400 -0.012 0.000 2.443 247 D HA 0.395 5.064 4.640 0.049 0.000 0.239 247 D C 0.591 176.887 176.300 -0.008 0.000 1.136 247 D CA 0.301 54.293 54.000 -0.013 0.000 0.879 247 D CB 0.959 41.747 40.800 -0.021 0.000 1.195 247 D HN 0.575 nan 8.370 nan 0.000 0.443 248 E N 2.101 122.297 120.200 -0.007 0.000 2.227 248 E HA 0.407 4.787 4.350 0.049 0.000 0.282 248 E C -0.523 176.075 176.600 -0.004 0.000 1.015 248 E CA -0.584 55.813 56.400 -0.004 0.000 0.823 248 E CB 0.548 30.246 29.700 -0.003 0.000 1.081 248 E HN 0.451 nan 8.360 nan 0.000 0.396 249 I N 0.491 121.060 120.570 -0.002 0.000 2.828 249 I HA 0.574 4.774 4.170 0.049 0.000 0.302 249 I C -0.801 175.317 176.117 0.002 0.000 1.101 249 I CA -1.063 60.236 61.300 -0.002 0.000 1.031 249 I CB 2.066 40.065 38.000 -0.003 0.000 1.231 249 I HN 0.495 nan 8.210 nan 0.000 0.427 250 E N 4.667 124.869 120.200 0.002 0.000 2.195 250 E HA 0.665 5.044 4.350 0.049 0.000 0.271 250 E C -1.639 174.966 176.600 0.008 0.000 0.923 250 E CA -0.840 55.563 56.400 0.006 0.000 0.790 250 E CB 2.250 31.953 29.700 0.004 0.000 1.155 250 E HN 0.689 nan 8.360 nan 0.000 0.402 251 I N 4.014 124.592 120.570 0.014 0.000 2.418 251 I HA 0.460 4.660 4.170 0.049 0.000 0.287 251 I C -0.140 175.991 176.117 0.024 0.000 1.008 251 I CA -0.673 60.637 61.300 0.017 0.000 1.104 251 I CB 1.660 39.671 38.000 0.019 0.000 1.264 251 I HN 0.396 nan 8.210 nan 0.000 0.438 252 R N 5.759 126.270 120.500 0.018 0.000 2.803 252 R HA 0.405 4.774 4.340 0.049 0.000 0.276 252 R C -2.080 174.222 176.300 0.004 0.000 0.978 252 R CA -1.633 54.477 56.100 0.017 0.000 0.939 252 R CB 1.808 32.111 30.300 0.005 0.000 1.179 252 R HN 0.216 nan 8.270 nan 0.000 0.472 253 P HA -0.068 nan 4.420 nan 0.000 0.222 253 P C 0.252 177.615 177.300 0.106 0.000 1.147 253 P CA 1.182 64.279 63.100 -0.006 0.000 0.790 253 P CB 0.341 31.933 31.700 -0.180 0.000 0.780 254 G N -1.923 106.948 108.800 0.120 0.000 2.416 254 G HA2 -0.157 3.832 3.960 0.049 0.000 0.203 254 G HA3 -0.157 3.832 3.960 0.049 0.000 0.203 254 G C -0.957 174.063 174.900 0.200 0.000 1.227 254 G CA -0.550 44.637 45.100 0.145 0.000 1.041 254 G HN -0.029 nan 8.290 nan 0.000 0.546 255 V N 2.790 122.798 119.914 0.157 0.000 2.461 255 V HA 0.485 4.634 4.120 0.049 0.000 0.275 255 V C -1.684 174.461 176.094 0.085 0.000 1.047 255 V CA -0.769 61.599 62.300 0.113 0.000 0.955 255 V CB 1.353 33.221 31.823 0.075 0.000 0.988 255 V HN 0.602 nan 8.190 nan 0.000 0.471 256 P HA 0.414 nan 4.420 nan 0.000 0.278 256 P C -1.349 175.890 177.300 -0.102 0.000 1.238 256 P CA -0.035 62.823 63.100 -0.405 0.000 0.794 256 P CB 0.427 31.847 31.700 -0.466 0.000 0.955 257 Y N -1.463 118.665 120.300 -0.288 0.000 2.670 257 Y HA 0.635 5.214 4.550 0.049 0.000 0.334 257 Y C -1.018 174.787 175.900 -0.158 0.000 1.185 257 Y CA -1.345 56.656 58.100 -0.164 0.000 1.053 257 Y CB 1.216 39.608 38.460 -0.114 0.000 1.298 257 Y HN 0.214 nan 8.280 nan 0.000 0.459 258 E N 1.785 121.995 120.200 0.017 0.000 2.179 258 E HA 0.329 4.708 4.350 0.049 0.000 0.275 258 E C -1.647 174.952 176.600 -0.001 0.000 0.945 258 E CA -0.528 55.828 56.400 -0.073 0.000 0.792 258 E CB 1.901 31.582 29.700 -0.030 0.000 1.125 258 E HN 0.866 nan 8.360 nan 0.000 0.397 259 E N 3.584 123.729 120.200 -0.092 0.000 2.281 259 E HA 0.180 4.560 4.350 0.049 0.000 0.266 259 E C -1.126 175.423 176.600 -0.085 0.000 0.893 259 E CA -0.493 55.834 56.400 -0.122 0.000 0.798 259 E CB 0.445 30.091 29.700 -0.089 0.000 1.245 259 E HN 0.818 nan 8.360 nan 0.000 0.410 260 H N 2.462 121.542 119.070 0.017 0.000 2.770 260 H HA -0.240 4.346 4.556 0.049 0.000 0.309 260 H C 0.896 176.221 175.328 -0.004 0.000 1.206 260 H CA 0.793 56.846 56.048 0.008 0.000 1.147 260 H CB -1.113 28.655 29.762 0.009 0.000 1.422 260 H HN 0.987 nan 8.280 nan 0.000 0.420 261 G N -0.351 108.495 108.800 0.076 0.000 2.189 261 G HA2 -0.373 3.617 3.960 0.049 0.000 0.267 261 G HA3 -0.373 3.617 3.960 0.049 0.000 0.267 261 G C 0.373 175.279 174.900 0.010 0.000 0.975 261 G CA 0.658 45.781 45.100 0.037 0.000 0.644 261 G HN 0.609 nan 8.290 nan 0.000 0.537 262 R N -0.838 119.658 120.500 -0.006 0.000 2.832 262 R HA 0.723 5.092 4.340 0.049 0.000 0.271 262 R C 0.136 176.363 176.300 -0.122 0.000 0.996 262 R CA -1.040 55.038 56.100 -0.038 0.000 0.977 262 R CB 1.370 31.663 30.300 -0.011 0.000 1.168 262 R HN 0.190 nan 8.270 nan 0.000 0.482 263 I N 2.020 122.508 120.570 -0.136 0.000 2.342 263 I HA 0.239 4.439 4.170 0.049 0.000 0.291 263 I C 0.143 176.052 176.117 -0.348 0.000 1.010 263 I CA -0.029 61.108 61.300 -0.271 0.000 1.308 263 I CB 0.871 38.748 38.000 -0.206 0.000 1.400 263 I HN 0.298 nan 8.210 nan 0.000 0.488 264 K N 5.232 125.206 120.400 -0.709 0.000 2.400 264 K HA 0.602 4.951 4.320 0.049 0.000 0.246 264 K C -1.681 174.429 176.600 -0.816 0.000 0.995 264 K CA -0.898 54.989 56.287 -0.668 0.000 0.840 264 K CB 2.459 34.415 32.500 -0.908 0.000 1.293 264 K HN 0.255 nan 8.250 nan 0.000 0.445 265 Y N 0.409 120.604 120.300 -0.176 0.000 2.409 265 Y HA 0.289 4.870 4.550 0.050 0.000 0.343 265 Y C -0.398 175.624 175.900 0.202 0.000 0.973 265 Y CA -0.954 57.170 58.100 0.041 0.000 1.064 265 Y CB 1.999 40.465 38.460 0.010 0.000 1.207 265 Y HN 0.477 nan 8.280 nan 0.000 0.452 266 E N 4.705 125.128 120.200 0.373 0.000 2.129 266 E HA 0.477 4.856 4.350 0.049 0.000 0.268 266 E C -2.891 173.794 176.600 0.142 0.000 0.900 266 E CA -2.776 53.766 56.400 0.238 0.000 0.755 266 E CB 1.280 31.051 29.700 0.118 0.000 1.117 266 E HN 0.199 nan 8.360 nan 0.000 0.410 267 P HA 0.080 nan 4.420 nan 0.000 0.266 267 P C -0.688 176.638 177.300 0.045 0.000 1.195 267 P CA 0.196 63.335 63.100 0.066 0.000 0.768 267 P CB 0.497 32.221 31.700 0.041 0.000 0.838 268 I N 1.453 122.045 120.570 0.038 0.000 2.569 268 I HA 0.378 4.577 4.170 0.049 0.000 0.296 268 I C -0.602 175.525 176.117 0.017 0.000 1.028 268 I CA -0.379 60.935 61.300 0.024 0.000 1.082 268 I CB 1.920 39.937 38.000 0.028 0.000 1.264 268 I HN 0.186 nan 8.210 nan 0.000 0.429 269 T N 4.531 119.090 114.554 0.010 0.000 2.888 269 T HA 0.572 4.952 4.350 0.049 0.000 0.284 269 T C -0.450 174.254 174.700 0.007 0.000 1.017 269 T CA -0.315 61.789 62.100 0.007 0.000 1.022 269 T CB 1.704 70.573 68.868 0.002 0.000 1.013 269 T HN 0.740 nan 8.240 nan 0.000 0.465 270 T N 0.862 115.420 114.554 0.007 0.000 2.648 270 T HA 0.523 4.902 4.350 0.049 0.000 0.304 270 T C -1.932 172.771 174.700 0.006 0.000 1.312 270 T CA -0.661 61.444 62.100 0.008 0.000 1.023 270 T CB 1.810 70.686 68.868 0.014 0.000 1.612 270 T HN 0.647 nan 8.240 nan 0.000 0.487 271 E N 0.626 120.830 120.200 0.007 0.000 2.288 271 E HA 0.581 4.960 4.350 0.049 0.000 0.268 271 E C -0.926 175.679 176.600 0.007 0.000 0.885 271 E CA -0.740 55.663 56.400 0.004 0.000 0.767 271 E CB 1.453 31.155 29.700 0.003 0.000 1.220 271 E HN 0.549 nan 8.360 nan 0.000 0.427 272 I N 4.438 125.011 120.570 0.004 0.000 2.396 272 I HA 0.037 4.236 4.170 0.049 0.000 0.289 272 I C 0.720 176.844 176.117 0.012 0.000 1.056 272 I CA -0.131 61.174 61.300 0.008 0.000 1.365 272 I CB 1.166 39.165 38.000 -0.002 0.000 1.407 272 I HN 0.509 nan 8.210 nan 0.000 0.509 273 V N 4.151 124.078 119.914 0.022 0.000 3.085 273 V HA 0.044 4.194 4.120 0.049 0.000 0.245 273 V C 0.650 176.765 176.094 0.035 0.000 1.114 273 V CA 0.739 63.051 62.300 0.020 0.000 1.108 273 V CB 0.334 32.168 31.823 0.019 0.000 0.798 273 V HN 0.872 nan 8.190 nan 0.000 0.471 274 S N -0.512 115.229 115.700 0.069 0.000 2.579 274 S HA 0.790 5.289 4.470 0.049 0.000 0.272 274 S C -1.366 173.310 174.600 0.127 0.000 1.141 274 S CA -0.676 57.608 58.200 0.139 0.000 0.843 274 S CB 2.402 65.746 63.200 0.241 0.000 1.122 274 S HN 0.064 nan 8.310 nan 0.000 0.468 275 L N 1.161 122.477 121.223 0.154 0.000 2.470 275 L HA 0.535 4.904 4.340 0.049 0.000 0.268 275 L C -0.812 176.033 176.870 -0.040 0.000 0.964 275 L CA -0.447 54.413 54.840 0.035 0.000 0.839 275 L CB 2.238 44.294 42.059 -0.006 0.000 1.276 275 L HN 0.713 nan 8.230 nan 0.000 0.403 276 Q N 2.579 122.271 119.800 -0.180 0.000 2.333 276 Q HA 0.840 5.209 4.340 0.049 0.000 0.267 276 Q C -0.971 174.904 176.000 -0.208 0.000 1.012 276 Q CA -0.651 54.942 55.803 -0.350 0.000 0.824 276 Q CB 3.075 31.492 28.738 -0.534 0.000 1.290 276 Q HN 0.706 nan 8.270 nan 0.000 0.449 277 A N 0.659 123.378 122.820 -0.167 0.000 2.513 277 A HA 0.637 4.987 4.320 0.049 0.000 0.296 277 A C 0.252 177.794 177.584 -0.071 0.000 1.052 277 A CA 0.102 52.077 52.037 -0.103 0.000 0.714 277 A CB 1.150 20.119 19.000 -0.052 0.000 1.279 277 A HN 0.856 nan 8.150 nan 0.000 0.397 278 G N 0.656 109.423 108.800 -0.055 0.000 2.198 278 G HA2 0.209 4.199 3.960 0.049 0.000 0.260 278 G HA3 0.209 4.199 3.960 0.049 0.000 0.260 278 G C 1.727 176.608 174.900 -0.033 0.000 1.025 278 G CA 1.425 46.513 45.100 -0.019 0.000 0.769 278 G HN 2.981 nan 8.290 nan 0.000 0.507 279 G N -2.149 106.607 108.800 -0.074 0.000 2.143 279 G HA2 -0.142 3.847 3.960 0.049 0.000 0.249 279 G HA3 -0.142 3.847 3.960 0.049 0.000 0.249 279 G C 0.061 174.903 174.900 -0.097 0.000 0.981 279 G CA 1.254 46.306 45.100 -0.079 0.000 0.665 279 G HN 1.351 nan 8.290 nan 0.000 0.528 280 Q N -1.606 118.119 119.800 -0.125 0.000 2.501 280 Q HA 0.640 5.009 4.340 0.049 0.000 0.288 280 Q C -1.010 174.890 176.000 -0.167 0.000 1.051 280 Q CA -1.020 54.726 55.803 -0.094 0.000 0.788 280 Q CB 1.508 30.243 28.738 -0.005 0.000 1.469 280 Q HN 0.116 nan 8.270 nan 0.000 0.416 281 F N 1.271 121.210 119.950 -0.018 0.000 2.427 281 F HA 0.377 4.933 4.527 0.050 0.000 0.352 281 F C 0.438 176.229 175.800 -0.015 0.000 1.100 281 F CA -0.305 57.683 58.000 -0.019 0.000 1.191 281 F CB 0.973 39.962 39.000 -0.019 0.000 1.128 281 F HN 0.232 nan 8.300 nan 0.000 0.533 282 V N 0.154 120.151 119.914 0.137 0.000 3.141 282 V HA 0.515 4.665 4.120 0.049 0.000 0.312 282 V C 0.064 176.198 176.094 0.067 0.000 1.157 282 V CA -0.860 61.489 62.300 0.081 0.000 1.041 282 V CB 2.027 33.876 31.823 0.042 0.000 1.071 282 V HN 0.769 nan 8.190 nan 0.000 0.441 283 E N -0.091 120.135 120.200 0.042 0.000 2.415 283 E HA 0.277 4.656 4.350 0.049 0.000 0.197 283 E C 0.035 176.622 176.600 -0.021 0.000 1.007 283 E CA 0.344 56.756 56.400 0.020 0.000 0.890 283 E CB 0.790 30.504 29.700 0.023 0.000 0.891 283 E HN 0.798 nan 8.360 nan 0.000 0.496 284 E N 0.013 120.184 120.200 -0.047 0.000 2.321 284 E HA 0.544 4.924 4.350 0.049 0.000 0.278 284 E C -1.791 174.605 176.600 -0.340 0.000 0.902 284 E CA -0.520 55.763 56.400 -0.196 0.000 0.758 284 E CB 2.063 31.669 29.700 -0.158 0.000 1.213 284 E HN 0.082 nan 8.360 nan 0.000 0.426 285 A N 2.742 125.248 122.820 -0.523 0.000 2.380 285 A HA 0.836 5.186 4.320 0.049 0.000 0.315 285 A C -1.719 175.441 177.584 -0.708 0.000 1.101 285 A CA -0.386 51.390 52.037 -0.435 0.000 0.771 285 A CB 0.695 19.586 19.000 -0.181 0.000 1.287 285 A HN 0.533 nan 8.150 nan 0.000 0.436 286 Y N -0.800 119.494 120.300 -0.009 0.000 2.805 286 Y HA 0.585 5.164 4.550 0.049 0.000 0.323 286 Y C -2.560 173.336 175.900 -0.007 0.000 1.279 286 Y CA -2.660 55.438 58.100 -0.004 0.000 1.103 286 Y CB 0.393 38.855 38.460 0.003 0.000 1.324 286 Y HN 0.385 nan 8.280 nan 0.000 0.498 287 P HA 0.320 nan 4.420 nan 0.000 0.267 287 P C -0.552 176.803 177.300 0.092 0.000 1.200 287 P CA 0.902 64.062 63.100 0.101 0.000 0.772 287 P CB 0.396 32.147 31.700 0.085 0.000 0.855 288 G N 0.921 109.765 108.800 0.073 0.000 3.438 288 G HA2 0.465 4.454 3.960 0.049 0.000 0.684 288 G HA3 0.465 4.454 3.960 0.049 0.000 0.684 288 G C -0.060 174.868 174.900 0.047 0.000 1.192 288 G CA -0.105 45.036 45.100 0.069 0.000 1.013 288 G HN 0.872 nan 8.290 nan 0.000 0.530 289 G N -0.092 108.763 108.800 0.091 0.000 2.855 289 G HA2 0.216 4.206 3.960 0.049 0.000 0.352 289 G HA3 0.216 4.206 3.960 0.049 0.000 0.352 289 G C -0.008 174.660 174.900 -0.388 0.000 1.415 289 G CA 0.138 45.222 45.100 -0.025 0.000 0.871 289 G HN 2.137 nan 8.290 nan 0.000 0.543 290 L N -0.349 120.475 121.223 -0.664 0.000 2.349 290 L HA 0.685 5.054 4.340 0.049 0.000 0.275 290 L C 0.379 177.060 176.870 -0.315 0.000 1.115 290 L CA -0.339 54.084 54.840 -0.695 0.000 0.820 290 L CB 1.571 43.202 42.059 -0.715 0.000 1.135 290 L HN 0.733 nan 8.230 nan 0.000 0.445 291 V N 4.141 123.915 119.914 -0.234 0.000 2.540 291 V HA 0.651 4.801 4.120 0.049 0.000 0.302 291 V C 0.397 176.424 176.094 -0.111 0.000 1.035 291 V CA -0.531 61.681 62.300 -0.147 0.000 0.873 291 V CB 1.483 33.241 31.823 -0.108 0.000 0.992 291 V HN 0.906 nan 8.190 nan 0.000 0.428 292 G N 3.280 112.014 108.800 -0.109 0.000 2.335 292 G HA2 0.557 4.546 3.960 0.049 0.000 0.314 292 G HA3 0.557 4.546 3.960 0.049 0.000 0.314 292 G C -0.830 174.047 174.900 -0.039 0.000 1.129 292 G CA -0.328 44.732 45.100 -0.068 0.000 0.912 292 G HN 0.551 nan 8.290 nan 0.000 0.443 293 V N 2.540 122.456 119.914 0.002 0.000 2.328 293 V HA 0.604 4.753 4.120 0.049 0.000 0.278 293 V C 0.932 177.053 176.094 0.045 0.000 1.021 293 V CA -0.670 61.639 62.300 0.015 0.000 0.838 293 V CB 1.231 33.057 31.823 0.005 0.000 0.999 293 V HN 0.828 nan 8.190 nan 0.000 0.447 294 G N 3.308 112.144 108.800 0.061 0.000 2.353 294 G HA2 0.572 4.561 3.960 0.049 0.000 0.284 294 G HA3 0.572 4.561 3.960 0.049 0.000 0.284 294 G C 0.149 175.080 174.900 0.051 0.000 1.172 294 G CA 0.212 45.356 45.100 0.073 0.000 0.854 294 G HN 0.790 nan 8.290 nan 0.000 0.485 295 T N -0.814 113.768 114.554 0.047 0.000 2.762 295 T HA 0.487 4.867 4.350 0.049 0.000 0.272 295 T C 0.707 175.425 174.700 0.032 0.000 0.982 295 T CA -0.853 61.268 62.100 0.034 0.000 1.013 295 T CB 2.007 70.894 68.868 0.031 0.000 1.309 295 T HN 0.289 nan 8.240 nan 0.000 0.572 296 K N -0.137 120.278 120.400 0.025 0.000 2.372 296 K HA 0.355 4.704 4.320 0.049 0.000 0.200 296 K C 0.174 176.789 176.600 0.026 0.000 1.022 296 K CA -0.189 56.111 56.287 0.022 0.000 1.125 296 K CB -0.106 32.402 32.500 0.014 0.000 0.855 296 K HN 0.433 nan 8.250 nan 0.000 0.524 297 L N 2.008 123.250 121.223 0.032 0.000 2.483 297 L HA -0.013 4.357 4.340 0.049 0.000 0.276 297 L C 0.542 177.442 176.870 0.049 0.000 1.213 297 L CA -0.231 54.632 54.840 0.037 0.000 0.843 297 L CB 0.114 42.196 42.059 0.038 0.000 1.107 297 L HN 0.105 nan 8.230 nan 0.000 0.487 298 D N 4.221 124.655 120.400 0.057 0.000 2.434 298 D HA 0.030 4.700 4.640 0.049 0.000 0.252 298 D C -1.627 174.734 176.300 0.102 0.000 1.185 298 D CA -1.653 52.393 54.000 0.078 0.000 0.886 298 D CB 1.306 42.160 40.800 0.091 0.000 1.148 298 D HN 0.184 nan 8.370 nan 0.000 0.483 299 P HA -0.188 nan 4.420 nan 0.000 0.219 299 P C 0.879 178.259 177.300 0.133 0.000 1.144 299 P CA 0.920 64.085 63.100 0.107 0.000 0.806 299 P CB -0.108 31.654 31.700 0.103 0.000 0.771 300 Y N -0.054 120.259 120.300 0.021 0.000 2.421 300 Y HA -0.094 4.486 4.550 0.050 0.000 0.292 300 Y C 1.790 177.698 175.900 0.015 0.000 1.136 300 Y CA 1.226 59.336 58.100 0.017 0.000 1.255 300 Y CB -0.719 37.748 38.460 0.012 0.000 0.991 300 Y HN -0.112 nan 8.280 nan 0.000 0.552 301 L N -0.984 120.261 121.223 0.038 0.000 2.446 301 L HA -0.014 4.355 4.340 0.049 0.000 0.219 301 L C 1.989 178.831 176.870 -0.047 0.000 1.116 301 L CA 1.321 56.144 54.840 -0.027 0.000 0.844 301 L CB -0.338 41.742 42.059 0.035 0.000 0.970 301 L HN 0.259 nan 8.230 nan 0.000 0.457 302 T N -4.559 109.980 114.554 -0.025 0.000 2.971 302 T HA 0.038 4.418 4.350 0.049 0.000 0.252 302 T C 0.892 175.559 174.700 -0.055 0.000 1.022 302 T CA -0.345 61.736 62.100 -0.031 0.000 0.980 302 T CB 0.204 69.080 68.868 0.014 0.000 1.044 302 T HN -0.021 nan 8.240 nan 0.000 0.501 303 K N 1.620 121.995 120.400 -0.042 0.000 2.524 303 K HA 0.295 4.645 4.320 0.049 0.000 0.279 303 K C 1.141 177.693 176.600 -0.080 0.000 0.993 303 K CA 1.122 57.391 56.287 -0.030 0.000 1.030 303 K CB -0.339 32.148 32.500 -0.022 0.000 0.891 303 K HN 0.500 nan 8.250 nan 0.000 0.488 304 G N 4.070 112.833 108.800 -0.060 0.000 2.273 304 G HA2 -0.261 3.729 3.960 0.049 0.000 0.280 304 G HA3 -0.261 3.729 3.960 0.049 0.000 0.280 304 G C -0.109 174.712 174.900 -0.132 0.000 1.047 304 G CA 0.417 45.468 45.100 -0.081 0.000 0.869 304 G HN 1.029 nan 8.290 nan 0.000 0.502 305 D N -1.951 118.317 120.400 -0.220 0.000 2.911 305 D HA -0.211 4.458 4.640 0.049 0.000 0.227 305 D C 1.833 178.047 176.300 -0.143 0.000 1.164 305 D CA 1.203 55.061 54.000 -0.236 0.000 0.782 305 D CB -1.141 39.530 40.800 -0.215 0.000 1.094 305 D HN 0.576 nan 8.370 nan 0.000 0.425 306 L N -0.666 120.485 121.223 -0.119 0.000 2.187 306 L HA -0.102 4.268 4.340 0.049 0.000 0.213 306 L C 2.399 179.238 176.870 -0.051 0.000 1.100 306 L CA 1.113 55.906 54.840 -0.079 0.000 0.765 306 L CB -0.227 41.779 42.059 -0.089 0.000 0.904 306 L HN 0.187 nan 8.230 nan 0.000 0.437 307 M N -0.868 118.691 119.600 -0.069 0.000 2.356 307 M HA 0.218 4.728 4.480 0.049 0.000 0.262 307 M C 0.712 176.977 176.300 -0.057 0.000 1.097 307 M CA -0.301 54.973 55.300 -0.044 0.000 0.991 307 M CB 0.260 32.841 32.600 -0.032 0.000 1.450 307 M HN 0.089 nan 8.290 nan 0.000 0.495 308 A N 0.682 123.452 122.820 -0.085 0.000 2.511 308 A HA 0.441 4.790 4.320 0.049 0.000 0.242 308 A C 1.397 178.950 177.584 -0.052 0.000 1.069 308 A CA 1.062 53.050 52.037 -0.081 0.000 0.763 308 A CB -0.313 18.628 19.000 -0.098 0.000 1.001 308 A HN 0.823 nan 8.150 nan 0.000 0.498 309 G N 1.909 110.685 108.800 -0.041 0.000 2.241 309 G HA2 -0.245 3.745 3.960 0.049 0.000 0.244 309 G HA3 -0.245 3.745 3.960 0.049 0.000 0.244 309 G C 0.348 175.231 174.900 -0.028 0.000 0.998 309 G CA 0.297 45.376 45.100 -0.036 0.000 0.621 309 G HN 0.868 nan 8.290 nan 0.000 0.519 310 N N -0.338 118.348 118.700 -0.024 0.000 2.354 310 N HA 0.450 5.219 4.740 0.049 0.000 0.246 310 N C -0.324 175.182 175.510 -0.006 0.000 1.285 310 N CA 0.418 53.459 53.050 -0.014 0.000 0.925 310 N CB 1.334 39.819 38.487 -0.004 0.000 1.174 310 N HN 0.094 nan 8.380 nan 0.000 0.478 311 V N 1.498 121.412 119.914 0.000 0.000 2.555 311 V HA 0.348 4.497 4.120 0.049 0.000 0.302 311 V C -0.072 176.026 176.094 0.005 0.000 1.038 311 V CA -0.703 61.600 62.300 0.005 0.000 0.887 311 V CB 1.927 33.758 31.823 0.013 0.000 0.991 311 V HN 0.285 nan 8.190 nan 0.000 0.434 312 V N 3.338 123.254 119.914 0.003 0.000 2.513 312 V HA 0.984 5.133 4.120 0.049 0.000 0.299 312 V C 0.544 176.639 176.094 0.001 0.000 1.035 312 V CA 0.214 62.515 62.300 0.001 0.000 0.889 312 V CB 1.459 33.281 31.823 -0.003 0.000 0.988 312 V HN 1.094 nan 8.190 nan 0.000 0.440 313 G N 3.388 112.189 108.800 0.000 0.000 2.663 313 G HA2 0.489 4.478 3.960 0.049 0.000 0.299 313 G HA3 0.489 4.478 3.960 0.049 0.000 0.299 313 G C -1.515 173.383 174.900 -0.002 0.000 1.372 313 G CA -0.889 44.211 45.100 -0.000 0.000 0.781 313 G HN 0.504 nan 8.290 nan 0.000 0.491 314 K N 0.870 121.269 120.400 -0.002 0.000 2.218 314 K HA 0.367 4.717 4.320 0.049 0.000 0.276 314 K C -2.366 174.233 176.600 -0.002 0.000 1.022 314 K CA -1.378 54.908 56.287 -0.003 0.000 0.946 314 K CB 1.368 33.866 32.500 -0.003 0.000 1.000 314 K HN 0.104 nan 8.250 nan 0.000 0.468 315 P HA -0.143 nan 4.420 nan 0.000 0.259 315 P C 0.463 177.761 177.300 -0.004 0.000 1.163 315 P CA 1.214 64.312 63.100 -0.003 0.000 0.760 315 P CB 0.291 31.989 31.700 -0.003 0.000 0.762 316 G N 2.806 111.603 108.800 -0.006 0.000 2.179 316 G HA2 -0.293 3.696 3.960 0.049 0.000 0.260 316 G HA3 -0.293 3.696 3.960 0.049 0.000 0.260 316 G C 0.337 175.233 174.900 -0.006 0.000 0.977 316 G CA -0.015 45.080 45.100 -0.007 0.000 0.641 316 G HN 0.580 nan 8.290 nan 0.000 0.533 317 K N -0.439 119.959 120.400 -0.003 0.000 3.239 317 K HA 0.518 4.867 4.320 0.049 0.000 0.204 317 K C -0.527 176.075 176.600 0.002 0.000 1.126 317 K CA -0.352 55.935 56.287 -0.000 0.000 0.948 317 K CB 0.795 33.297 32.500 0.002 0.000 0.818 317 K HN 0.196 nan 8.250 nan 0.000 0.480 318 L N 1.247 122.469 121.223 -0.001 0.000 2.323 318 L HA 0.529 4.898 4.340 0.049 0.000 0.265 318 L C -2.181 174.691 176.870 0.003 0.000 1.012 318 L CA -2.032 52.810 54.840 0.003 0.000 0.820 318 L CB 1.022 43.081 42.059 0.000 0.000 1.334 318 L HN 0.069 nan 8.230 nan 0.000 0.427 319 P HA 0.279 nan 4.420 nan 0.000 0.274 319 P C -2.739 174.555 177.300 -0.009 0.000 1.246 319 P CA -1.344 61.776 63.100 0.033 0.000 0.795 319 P CB -0.211 31.537 31.700 0.080 0.000 1.006 320 P HA 0.090 nan 4.420 nan 0.000 0.271 320 P C -0.590 176.543 177.300 -0.279 0.000 1.233 320 P CA -0.021 62.926 63.100 -0.254 0.000 0.789 320 P CB 0.319 31.718 31.700 -0.501 0.000 0.951 321 V N 1.383 121.090 119.914 -0.345 0.000 2.435 321 V HA 0.361 4.510 4.120 0.049 0.000 0.290 321 V C -0.760 175.137 176.094 -0.328 0.000 1.030 321 V CA -0.254 61.926 62.300 -0.201 0.000 0.881 321 V CB 0.844 32.602 31.823 -0.108 0.000 0.983 321 V HN 0.540 nan 8.190 nan 0.000 0.445 322 W N 2.279 123.549 121.300 -0.050 0.000 2.632 322 W HA 0.558 5.251 4.660 0.055 0.000 0.328 322 W C 0.675 177.160 176.519 -0.057 0.000 1.044 322 W CA -0.737 56.583 57.345 -0.042 0.000 1.225 322 W CB 1.199 30.637 29.460 -0.037 0.000 1.396 322 W HN 0.489 nan 8.180 nan 0.000 0.499 323 D N 0.720 121.228 120.400 0.180 0.000 2.355 323 D HA 0.013 4.683 4.640 0.049 0.000 0.206 323 D C 0.300 176.660 176.300 0.101 0.000 1.010 323 D CA 0.790 54.846 54.000 0.093 0.000 0.875 323 D CB 0.604 41.441 40.800 0.062 0.000 0.966 323 D HN 0.258 nan 8.370 nan 0.000 0.512 324 S N -0.395 115.401 115.700 0.159 0.000 2.556 324 S HA 0.671 5.170 4.470 0.049 0.000 0.271 324 S C -0.995 173.668 174.600 0.105 0.000 1.135 324 S CA -0.943 57.318 58.200 0.101 0.000 0.858 324 S CB 2.012 65.261 63.200 0.081 0.000 1.114 324 S HN -0.017 nan 8.310 nan 0.000 0.468 325 L N 1.343 122.555 121.223 -0.018 0.000 2.381 325 L HA 0.656 5.025 4.340 0.049 0.000 0.268 325 L C -0.092 176.707 176.870 -0.120 0.000 0.997 325 L CA -0.840 53.908 54.840 -0.154 0.000 0.818 325 L CB 2.210 44.118 42.059 -0.251 0.000 1.310 325 L HN 0.798 nan 8.230 nan 0.000 0.416 326 R N 3.154 123.561 120.500 -0.156 0.000 2.265 326 R HA 0.688 5.057 4.340 0.049 0.000 0.328 326 R C -1.685 174.531 176.300 -0.139 0.000 0.969 326 R CA -0.451 55.589 56.100 -0.101 0.000 0.832 326 R CB 0.752 31.018 30.300 -0.056 0.000 1.139 326 R HN 0.593 nan 8.270 nan 0.000 0.457 327 L N 3.409 124.564 121.223 -0.113 0.000 2.341 327 L HA 0.398 4.767 4.340 0.049 0.000 0.278 327 L C -0.127 176.677 176.870 -0.110 0.000 1.005 327 L CA -0.770 54.001 54.840 -0.114 0.000 0.818 327 L CB 2.039 44.033 42.059 -0.108 0.000 1.259 327 L HN 0.636 nan 8.230 nan 0.000 0.418 328 E N 2.723 122.862 120.200 -0.102 0.000 2.129 328 E HA 0.278 4.657 4.350 0.049 0.000 0.283 328 E C -1.155 175.295 176.600 -0.251 0.000 1.080 328 E CA -0.513 55.796 56.400 -0.151 0.000 0.867 328 E CB 1.081 30.739 29.700 -0.069 0.000 1.056 328 E HN 0.319 nan 8.360 nan 0.000 0.404 329 V N 5.972 125.682 119.914 -0.340 0.000 2.465 329 V HA 0.178 4.328 4.120 0.049 0.000 0.279 329 V C -0.152 175.555 176.094 -0.645 0.000 1.045 329 V CA -0.475 61.599 62.300 -0.377 0.000 0.938 329 V CB 1.241 32.929 31.823 -0.225 0.000 0.986 329 V HN 0.674 nan 8.190 nan 0.000 0.467 330 H N 4.861 123.657 119.070 -0.457 0.000 2.860 330 H HA 0.362 4.950 4.556 0.053 0.000 0.312 330 H C -0.869 174.206 175.328 -0.422 0.000 0.995 330 H CA -0.811 54.916 56.048 -0.535 0.000 1.311 330 H CB 1.745 30.894 29.762 -1.022 0.000 1.478 330 H HN 0.341 nan 8.280 nan 0.000 0.508 331 L N 3.336 124.485 121.223 -0.124 0.000 2.397 331 L HA 0.134 4.503 4.340 0.049 0.000 0.271 331 L C 0.437 177.318 176.870 0.018 0.000 1.148 331 L CA 0.022 54.833 54.840 -0.048 0.000 0.825 331 L CB 0.522 42.561 42.059 -0.033 0.000 1.117 331 L HN 0.415 nan 8.230 nan 0.000 0.456 332 L N 3.871 125.128 121.223 0.058 0.000 2.417 332 L HA 0.193 4.563 4.340 0.049 0.000 0.268 332 L C 0.739 177.653 176.870 0.074 0.000 1.158 332 L CA -0.327 54.571 54.840 0.096 0.000 0.819 332 L CB 0.478 42.606 42.059 0.115 0.000 1.112 332 L HN 0.635 nan 8.230 nan 0.000 0.458 333 E N 4.173 124.421 120.200 0.080 0.000 2.360 333 E HA 0.196 4.575 4.350 0.049 0.000 0.253 333 E C -0.502 176.140 176.600 0.070 0.000 1.189 333 E CA -0.410 56.029 56.400 0.064 0.000 1.252 333 E CB 0.105 29.842 29.700 0.061 0.000 1.408 333 E HN 0.484 nan 8.360 nan 0.000 0.464 334 R N 0.338 120.880 120.500 0.070 0.000 2.582 334 R HA 0.224 4.594 4.340 0.049 0.000 0.271 334 R C 1.138 177.473 176.300 0.058 0.000 1.078 334 R CA 0.064 56.210 56.100 0.077 0.000 1.127 334 R CB 1.349 31.702 30.300 0.087 0.000 1.038 334 R HN 0.342 nan 8.270 nan 0.000 0.500 335 V N -1.524 118.423 119.914 0.055 0.000 3.398 335 V HA 0.216 4.366 4.120 0.049 0.000 0.298 335 V C 0.352 176.456 176.094 0.017 0.000 1.496 335 V CA -0.253 62.065 62.300 0.029 0.000 1.044 335 V CB 0.571 32.405 31.823 0.018 0.000 0.880 335 V HN 0.304 nan 8.190 nan 0.000 0.443 340 Q N 1.176 120.979 119.800 0.005 0.000 1.548 340 Q HA -0.349 4.020 4.340 0.049 0.000 0.362 340 Q C 0.643 176.649 176.000 0.009 0.000 0.909 340 Q CA 3.420 59.226 55.803 0.005 0.000 0.779 340 Q CB -1.179 27.560 28.738 0.002 0.000 3.939 340 Q HN 2.129 nan 8.270 nan 0.000 0.634 341 E N 0.476 120.680 120.200 0.007 0.000 2.499 341 E HA -0.285 4.095 4.350 0.049 0.000 0.247 341 E C 0.812 177.422 176.600 0.017 0.000 1.257 341 E CA 1.314 57.719 56.400 0.009 0.000 0.717 341 E CB -1.585 28.120 29.700 0.007 0.000 1.264 341 E HN 0.353 nan 8.360 nan 0.000 0.407 342 L N 0.576 121.809 121.223 0.017 0.000 1.973 342 L HA -0.030 4.340 4.340 0.049 0.000 0.208 342 L C 2.014 178.898 176.870 0.023 0.000 1.073 342 L CA 2.615 57.469 54.840 0.024 0.000 0.746 342 L CB -0.914 41.158 42.059 0.021 0.000 0.891 342 L HN 0.415 nan 8.230 nan 0.000 0.433 343 K N 0.941 121.351 120.400 0.016 0.000 2.366 343 K HA 0.193 4.542 4.320 0.049 0.000 0.272 343 K C -0.174 176.435 176.600 0.014 0.000 1.151 343 K CA 0.242 56.537 56.287 0.014 0.000 1.173 343 K CB -1.777 30.728 32.500 0.009 0.000 0.853 343 K HN 0.095 nan 8.250 nan 0.000 0.473 344 V N 3.768 123.692 119.914 0.017 0.000 2.427 344 V HA 0.104 4.253 4.120 0.049 0.000 0.268 344 V C 0.529 176.628 176.094 0.008 0.000 1.046 344 V CA -0.606 61.703 62.300 0.016 0.000 0.970 344 V CB 0.819 32.655 31.823 0.021 0.000 1.001 344 V HN 0.938 nan 8.190 nan 0.000 0.476 345 E N 7.123 127.327 120.200 0.006 0.000 2.373 345 E HA 0.273 4.653 4.350 0.049 0.000 0.267 345 E C -2.324 174.275 176.600 -0.002 0.000 1.032 345 E CA -1.465 54.936 56.400 0.000 0.000 0.889 345 E CB 0.604 30.303 29.700 -0.001 0.000 0.984 345 E HN 0.477 nan 8.360 nan 0.000 0.425 346 P HA -0.007 nan 4.420 nan 0.000 0.266 346 P C -0.517 176.776 177.300 -0.011 0.000 1.193 346 P CA 0.348 63.440 63.100 -0.013 0.000 0.770 346 P CB 0.348 32.039 31.700 -0.015 0.000 0.836 347 I N 2.823 123.384 120.570 -0.015 0.000 2.556 347 I HA 0.051 4.250 4.170 0.049 0.000 0.284 347 I C 1.007 177.118 176.117 -0.010 0.000 1.114 347 I CA 0.367 61.662 61.300 -0.009 0.000 1.418 347 I CB 0.163 38.153 38.000 -0.016 0.000 1.394 347 I HN 0.191 nan 8.210 nan 0.000 0.552 348 K N 5.810 126.208 120.400 -0.003 0.000 2.208 348 K HA 0.455 4.804 4.320 0.049 0.000 0.247 348 K C -0.122 176.477 176.600 -0.001 0.000 0.953 348 K CA -1.068 55.217 56.287 -0.004 0.000 0.837 348 K CB 1.627 34.125 32.500 -0.003 0.000 1.131 348 K HN 0.442 nan 8.250 nan 0.000 0.431 349 R N 1.974 122.473 120.500 -0.003 0.000 2.623 349 R HA -0.054 4.315 4.340 0.049 0.000 0.271 349 R C -0.096 176.206 176.300 0.004 0.000 1.043 349 R CA 1.262 57.362 56.100 -0.000 0.000 1.083 349 R CB 0.225 30.524 30.300 -0.002 0.000 0.974 349 R HN 0.762 nan 8.270 nan 0.000 0.436 350 K N -0.170 120.235 120.400 0.008 0.000 3.604 350 K HA -0.228 4.122 4.320 0.049 0.000 0.271 350 K C -0.052 176.559 176.600 0.019 0.000 1.180 350 K CA 1.534 57.828 56.287 0.012 0.000 1.017 350 K CB -0.804 31.701 32.500 0.008 0.000 1.292 350 K HN 0.753 nan 8.250 nan 0.000 0.501 351 E N 1.584 121.796 120.200 0.021 0.000 2.398 351 E HA 0.213 4.592 4.350 0.049 0.000 0.263 351 E C -0.784 175.848 176.600 0.053 0.000 1.046 351 E CA -0.228 56.191 56.400 0.033 0.000 0.908 351 E CB 0.849 30.567 29.700 0.031 0.000 0.963 351 E HN 0.075 nan 8.360 nan 0.000 0.431 352 V N 6.401 126.364 119.914 0.082 0.000 2.328 352 V HA 0.277 4.427 4.120 0.049 0.000 0.278 352 V C 0.006 176.235 176.094 0.225 0.000 1.021 352 V CA -0.465 61.910 62.300 0.125 0.000 0.838 352 V CB 0.625 32.528 31.823 0.134 0.000 0.999 352 V HN 0.585 nan 8.190 nan 0.000 0.447 353 L N 4.672 125.997 121.223 0.170 0.000 2.332 353 L HA 0.646 5.015 4.340 0.049 0.000 0.269 353 L C -0.580 176.278 176.870 -0.020 0.000 1.016 353 L CA -0.974 53.981 54.840 0.193 0.000 0.809 353 L CB 1.792 43.906 42.059 0.092 0.000 1.280 353 L HN 0.426 nan 8.230 nan 0.000 0.447 354 L N 2.104 123.153 121.223 -0.289 0.000 2.296 354 L HA 0.548 4.918 4.340 0.049 0.000 0.286 354 L C -1.004 175.670 176.870 -0.327 0.000 1.023 354 L CA 0.054 54.515 54.840 -0.631 0.000 0.812 354 L CB 1.045 42.195 42.059 -1.515 0.000 1.223 354 L HN 0.348 nan 8.230 nan 0.000 0.421 355 L N 5.248 126.326 121.223 -0.242 0.000 2.329 355 L HA 0.589 4.958 4.340 0.049 0.000 0.279 355 L C -0.387 176.392 176.870 -0.151 0.000 1.014 355 L CA -0.612 54.134 54.840 -0.156 0.000 0.814 355 L CB 1.650 43.641 42.059 -0.114 0.000 1.257 355 L HN 0.603 nan 8.230 nan 0.000 0.424 356 N N 2.140 120.771 118.700 -0.116 0.000 2.399 356 N HA 0.446 5.215 4.740 0.049 0.000 0.284 356 N C -1.627 173.840 175.510 -0.072 0.000 1.025 356 N CA -0.193 52.798 53.050 -0.099 0.000 0.885 356 N CB 3.257 41.686 38.487 -0.098 0.000 1.339 356 N HN 0.236 nan 8.380 nan 0.000 0.487 357 V N 2.193 122.068 119.914 -0.066 0.000 2.524 357 V HA 0.630 4.780 4.120 0.049 0.000 0.297 357 V C 0.714 176.784 176.094 -0.039 0.000 1.035 357 V CA 0.568 62.837 62.300 -0.052 0.000 0.867 357 V CB 0.612 32.399 31.823 -0.061 0.000 1.004 357 V HN 0.962 nan 8.190 nan 0.000 0.426 358 G N 5.644 114.425 108.800 -0.031 0.000 2.561 358 G HA2 -0.345 3.645 3.960 0.049 0.000 0.289 358 G HA3 -0.345 3.645 3.960 0.049 0.000 0.289 358 G C 0.880 175.767 174.900 -0.020 0.000 1.169 358 G CA 1.080 46.169 45.100 -0.018 0.000 0.980 358 G HN 1.957 nan 8.290 nan 0.000 0.550 359 T N -0.921 113.625 114.554 -0.014 0.000 3.105 359 T HA 0.693 5.073 4.350 0.049 0.000 0.253 359 T C 0.845 175.526 174.700 -0.032 0.000 1.047 359 T CA 1.344 63.434 62.100 -0.015 0.000 0.944 359 T CB 0.322 69.191 68.868 0.001 0.000 1.016 359 T HN 1.925 nan 8.240 nan 0.000 0.544 360 A N 1.518 124.314 122.820 -0.039 0.000 2.316 360 A HA 0.776 5.126 4.320 0.049 0.000 0.284 360 A C 0.152 177.693 177.584 -0.072 0.000 1.115 360 A CA -0.893 51.112 52.037 -0.053 0.000 0.812 360 A CB 0.613 19.584 19.000 -0.048 0.000 1.064 360 A HN 0.510 nan 8.150 nan 0.000 0.489 361 R N 0.490 120.940 120.500 -0.084 0.000 2.574 361 R HA 0.610 4.980 4.340 0.049 0.000 0.288 361 R C -1.338 174.893 176.300 -0.114 0.000 1.004 361 R CA -0.023 56.009 56.100 -0.112 0.000 0.895 361 R CB 1.976 32.203 30.300 -0.121 0.000 1.191 361 R HN 0.869 nan 8.270 nan 0.000 0.444 362 T N 3.792 118.264 114.554 -0.135 0.000 2.942 362 T HA 0.360 4.739 4.350 0.049 0.000 0.327 362 T C -0.578 174.038 174.700 -0.140 0.000 1.360 362 T CA -0.709 61.321 62.100 -0.116 0.000 1.055 362 T CB 1.140 69.956 68.868 -0.087 0.000 1.261 362 T HN 0.458 nan 8.240 nan 0.000 0.485 363 M N 2.314 121.850 119.600 -0.106 0.000 2.228 363 M HA 0.526 5.035 4.480 0.049 0.000 0.326 363 M C 0.792 177.065 176.300 -0.045 0.000 1.122 363 M CA -0.361 54.887 55.300 -0.087 0.000 1.161 363 M CB 0.790 33.386 32.600 -0.006 0.000 1.437 363 M HN 0.823 nan 8.290 nan 0.000 0.465 364 G N 1.706 110.494 108.800 -0.021 0.000 2.701 364 G HA2 0.577 4.567 3.960 0.049 0.000 0.300 364 G HA3 0.577 4.567 3.960 0.049 0.000 0.300 364 G C -2.183 172.728 174.900 0.018 0.000 1.410 364 G CA -0.590 44.505 45.100 -0.009 0.000 1.014 364 G HN 0.585 nan 8.290 nan 0.000 0.509 365 L N 2.948 124.181 121.223 0.018 0.000 2.272 365 L HA 0.602 4.971 4.340 0.049 0.000 0.289 365 L C -0.013 176.866 176.870 0.014 0.000 1.032 365 L CA -0.624 54.231 54.840 0.024 0.000 0.810 365 L CB 1.613 43.687 42.059 0.024 0.000 1.205 365 L HN 0.286 nan 8.230 nan 0.000 0.422 366 V N 5.032 124.955 119.914 0.015 0.000 2.446 366 V HA 0.131 4.280 4.120 0.049 0.000 0.276 366 V C 1.336 177.433 176.094 0.005 0.000 1.030 366 V CA 0.722 63.025 62.300 0.005 0.000 1.033 366 V CB 0.382 32.207 31.823 0.004 0.000 0.993 366 V HN 0.991 nan 8.190 nan 0.000 0.477 367 T N 0.770 115.325 114.554 0.002 0.000 3.023 367 T HA 0.442 4.821 4.350 0.049 0.000 0.253 367 T C 0.634 175.335 174.700 0.001 0.000 1.038 367 T CA 0.391 62.493 62.100 0.004 0.000 0.962 367 T CB 0.558 69.430 68.868 0.008 0.000 1.018 367 T HN 0.967 nan 8.240 nan 0.000 0.521 368 G N 0.621 109.418 108.800 -0.005 0.000 2.702 368 G HA2 0.566 4.555 3.960 0.049 0.000 0.296 368 G HA3 0.566 4.555 3.960 0.049 0.000 0.296 368 G C -1.917 172.974 174.900 -0.015 0.000 1.463 368 G CA -0.987 44.109 45.100 -0.008 0.000 0.890 368 G HN 0.303 nan 8.290 nan 0.000 0.534 369 L N 0.539 121.752 121.223 -0.016 0.000 2.342 369 L HA 0.918 5.287 4.340 0.049 0.000 0.271 369 L C 0.743 177.597 176.870 -0.025 0.000 1.008 369 L CA -0.754 54.071 54.840 -0.024 0.000 0.818 369 L CB 2.233 44.279 42.059 -0.022 0.000 1.296 369 L HN 0.842 nan 8.230 nan 0.000 0.427 370 G N 0.431 109.211 108.800 -0.035 0.000 2.866 370 G HA2 0.337 4.327 3.960 0.049 0.000 0.289 370 G HA3 0.337 4.327 3.960 0.049 0.000 0.289 370 G C -1.626 173.248 174.900 -0.044 0.000 1.396 370 G CA -0.717 44.362 45.100 -0.034 0.000 0.848 370 G HN 0.440 nan 8.290 nan 0.000 0.515 371 K N 0.955 121.330 120.400 -0.042 0.000 2.351 371 K HA 0.191 4.540 4.320 0.049 0.000 0.287 371 K C -0.394 176.162 176.600 -0.073 0.000 1.068 371 K CA 0.210 56.468 56.287 -0.048 0.000 0.998 371 K CB -0.029 32.448 32.500 -0.038 0.000 0.968 371 K HN 0.425 nan 8.250 nan 0.000 0.464 372 D N 2.150 122.496 120.400 -0.090 0.000 2.751 372 D HA -0.224 4.446 4.640 0.049 0.000 0.233 372 D C -0.480 175.725 176.300 -0.158 0.000 1.149 372 D CA 1.466 55.381 54.000 -0.142 0.000 0.682 372 D CB -0.601 40.099 40.800 -0.167 0.000 1.068 372 D HN 0.831 nan 8.370 nan 0.000 0.429 373 E N 0.008 120.140 120.200 -0.112 0.000 2.392 373 E HA 0.592 4.972 4.350 0.049 0.000 0.279 373 E C -0.869 175.685 176.600 -0.077 0.000 0.964 373 E CA -0.977 55.362 56.400 -0.101 0.000 0.777 373 E CB 2.211 31.863 29.700 -0.080 0.000 1.249 373 E HN 0.225 nan 8.360 nan 0.000 0.449 374 I N -0.973 119.553 120.570 -0.073 0.000 2.969 374 I HA 0.617 4.816 4.170 0.049 0.000 0.307 374 I C -0.978 175.109 176.117 -0.049 0.000 1.149 374 I CA -0.936 60.331 61.300 -0.054 0.000 1.008 374 I CB 2.402 40.371 38.000 -0.051 0.000 1.232 374 I HN 0.335 nan 8.210 nan 0.000 0.435 375 E N 3.565 123.745 120.200 -0.033 0.000 2.158 375 E HA 0.544 4.923 4.350 0.049 0.000 0.271 375 E C -1.220 175.368 176.600 -0.020 0.000 0.911 375 E CA -0.508 55.877 56.400 -0.025 0.000 0.767 375 E CB 2.754 32.448 29.700 -0.010 0.000 1.120 375 E HN 0.618 nan 8.360 nan 0.000 0.405 376 V N 0.668 120.568 119.914 -0.024 0.000 2.588 376 V HA 0.559 4.708 4.120 0.049 0.000 0.304 376 V C -0.415 175.677 176.094 -0.004 0.000 1.042 376 V CA -1.160 61.130 62.300 -0.016 0.000 0.877 376 V CB 1.869 33.675 31.823 -0.029 0.000 0.996 376 V HN 0.375 nan 8.190 nan 0.000 0.425 377 K N 4.777 125.181 120.400 0.006 0.000 2.227 377 K HA 0.619 4.968 4.320 0.049 0.000 0.280 377 K C -0.731 175.875 176.600 0.010 0.000 1.041 377 K CA -0.401 55.896 56.287 0.016 0.000 0.905 377 K CB 0.714 33.226 32.500 0.020 0.000 1.068 377 K HN 0.861 nan 8.250 nan 0.000 0.470 378 L N 4.570 125.800 121.223 0.010 0.000 2.350 378 L HA 0.271 4.640 4.340 0.049 0.000 0.275 378 L C 1.578 178.449 176.870 0.002 0.000 1.099 378 L CA -0.399 54.438 54.840 -0.005 0.000 0.808 378 L CB 1.337 43.388 42.059 -0.013 0.000 1.149 378 L HN 0.800 nan 8.230 nan 0.000 0.442 379 Q N 2.027 121.825 119.800 -0.004 0.000 2.123 379 Q HA -0.002 4.368 4.340 0.049 0.000 0.199 379 Q C 0.035 176.044 176.000 0.015 0.000 0.966 379 Q CA 1.005 56.816 55.803 0.013 0.000 0.845 379 Q CB 0.485 29.230 28.738 0.012 0.000 0.907 379 Q HN 0.461 nan 8.270 nan 0.000 0.439 380 I N 1.920 122.472 120.570 -0.029 0.000 2.466 380 I HA 0.397 4.596 4.170 0.049 0.000 0.289 380 I C -2.397 173.617 176.117 -0.171 0.000 1.026 380 I CA -2.843 58.398 61.300 -0.098 0.000 1.078 380 I CB 1.339 39.288 38.000 -0.086 0.000 1.249 380 I HN -0.031 nan 8.210 nan 0.000 0.429 381 P HA 0.161 nan 4.420 nan 0.000 0.269 381 P C -0.628 176.568 177.300 -0.173 0.000 1.215 381 P CA -0.060 62.917 63.100 -0.205 0.000 0.780 381 P CB 0.685 32.213 31.700 -0.287 0.000 0.898 382 V N -0.839 119.060 119.914 -0.024 0.000 2.914 382 V HA 0.548 4.698 4.120 0.049 0.000 0.314 382 V C -0.862 175.306 176.094 0.122 0.000 1.084 382 V CA -0.985 61.321 62.300 0.011 0.000 0.963 382 V CB 1.746 33.575 31.823 0.009 0.000 1.025 382 V HN 0.679 nan 8.190 nan 0.000 0.432 383 C N 4.304 123.652 119.300 0.079 0.000 2.255 383 C HA 0.957 5.447 4.460 0.049 0.000 0.326 383 C C 0.393 175.473 174.990 0.150 0.000 1.258 383 C CA 0.745 59.829 59.018 0.109 0.000 1.676 383 C CB -0.861 26.902 27.740 0.038 0.000 2.314 383 C HN 1.748 nan 8.230 nan 0.000 0.509 384 A N 5.368 128.356 122.820 0.281 0.000 2.601 384 A HA 0.756 5.106 4.320 0.049 0.000 0.291 384 A C -1.455 176.348 177.584 0.365 0.000 1.075 384 A CA -0.467 51.707 52.037 0.227 0.000 0.671 384 A CB 1.040 20.098 19.000 0.098 0.000 1.277 384 A HN 0.699 nan 8.150 nan 0.000 0.417 385 E N 0.474 120.799 120.200 0.209 0.000 2.222 385 E HA 0.481 4.861 4.350 0.049 0.000 0.272 385 E C -2.592 174.113 176.600 0.176 0.000 0.982 385 E CA -1.800 54.731 56.400 0.218 0.000 0.842 385 E CB 1.047 30.818 29.700 0.118 0.000 1.144 385 E HN 0.291 nan 8.360 nan 0.000 0.397 386 P HA 0.068 nan 4.420 nan 0.000 0.268 386 P C 0.649 177.979 177.300 0.051 0.000 1.205 386 P CA 0.867 64.039 63.100 0.120 0.000 0.771 386 P CB 0.510 32.323 31.700 0.189 0.000 0.858 387 G N 1.638 110.438 108.800 0.001 0.000 2.234 387 G HA2 -0.184 3.805 3.960 0.049 0.000 0.235 387 G HA3 -0.184 3.805 3.960 0.049 0.000 0.235 387 G C 0.035 174.936 174.900 0.002 0.000 0.997 387 G CA -0.327 44.779 45.100 0.011 0.000 0.623 387 G HN 0.495 nan 8.290 nan 0.000 0.514 388 D N 0.542 120.935 120.400 -0.013 0.000 2.399 388 D HA 0.418 5.088 4.640 0.049 0.000 0.241 388 D C 0.854 177.141 176.300 -0.022 0.000 1.133 388 D CA -0.015 53.974 54.000 -0.018 0.000 0.890 388 D CB 0.646 41.434 40.800 -0.020 0.000 1.201 388 D HN 0.451 nan 8.370 nan 0.000 0.432 389 R N 1.072 121.564 120.500 -0.014 0.000 2.349 389 R HA 0.438 4.807 4.340 0.049 0.000 0.299 389 R C -1.281 175.019 176.300 -0.001 0.000 1.027 389 R CA -0.547 55.560 56.100 0.012 0.000 0.958 389 R CB 0.628 30.907 30.300 -0.035 0.000 1.047 389 R HN 0.149 nan 8.270 nan 0.000 0.468 390 V N 3.803 123.737 119.914 0.034 0.000 2.444 390 V HA 0.436 4.585 4.120 0.049 0.000 0.294 390 V C -0.062 176.060 176.094 0.046 0.000 1.022 390 V CA -1.023 61.278 62.300 0.002 0.000 0.850 390 V CB 1.466 33.264 31.823 -0.042 0.000 0.992 390 V HN 0.965 nan 8.190 nan 0.000 0.426 391 A N 6.345 129.172 122.820 0.011 0.000 2.409 391 A HA 0.733 5.082 4.320 0.049 0.000 0.262 391 A C -0.330 177.256 177.584 0.003 0.000 1.113 391 A CA -0.061 51.993 52.037 0.028 0.000 0.790 391 A CB -0.003 18.987 19.000 -0.016 0.000 1.046 391 A HN 0.788 nan 8.150 nan 0.000 0.496 392 I N 2.223 122.813 120.570 0.033 0.000 2.389 392 I HA 0.309 4.509 4.170 0.049 0.000 0.288 392 I C -0.011 176.131 176.117 0.041 0.000 0.999 392 I CA 0.010 61.319 61.300 0.014 0.000 1.129 392 I CB 1.912 39.922 38.000 0.016 0.000 1.288 392 I HN 0.525 nan 8.210 nan 0.000 0.444 393 S N 5.830 121.554 115.700 0.041 0.000 2.536 393 S HA 0.610 5.110 4.470 0.049 0.000 0.298 393 S C -0.568 174.251 174.600 0.365 0.000 1.083 393 S CA -0.765 57.533 58.200 0.162 0.000 0.995 393 S CB 2.385 65.662 63.200 0.128 0.000 1.058 393 S HN 0.584 nan 8.310 nan 0.000 0.488 394 R N 1.537 122.270 120.500 0.388 0.000 2.637 394 R HA 0.350 4.720 4.340 0.049 0.000 0.291 394 R C -0.958 175.414 176.300 0.119 0.000 0.963 394 R CA -0.561 55.726 56.100 0.312 0.000 0.901 394 R CB 1.100 31.477 30.300 0.129 0.000 1.160 394 R HN 0.663 nan 8.270 nan 0.000 0.457 395 Q N 4.657 124.248 119.800 -0.347 0.000 2.344 395 Q HA 0.211 4.581 4.340 0.049 0.000 0.253 395 Q C -0.777 175.022 176.000 -0.335 0.000 1.050 395 Q CA -0.097 55.262 55.803 -0.739 0.000 0.912 395 Q CB 0.612 28.593 28.738 -1.262 0.000 1.258 395 Q HN 0.550 nan 8.270 nan 0.000 0.443 396 I N 4.848 125.290 120.570 -0.214 0.000 2.307 396 I HA 0.256 4.456 4.170 0.049 0.000 0.287 396 I C 1.045 177.085 176.117 -0.128 0.000 1.054 396 I CA 0.011 61.236 61.300 -0.123 0.000 1.218 396 I CB 0.633 38.600 38.000 -0.055 0.000 1.398 396 I HN 1.017 nan 8.210 nan 0.000 0.475 397 G N 5.532 114.256 108.800 -0.127 0.000 2.950 397 G HA2 -0.351 3.639 3.960 0.049 0.000 0.299 397 G HA3 -0.351 3.639 3.960 0.049 0.000 0.299 397 G C 0.560 175.379 174.900 -0.136 0.000 1.310 397 G CA 0.502 45.538 45.100 -0.106 0.000 0.994 397 G HN 0.742 nan 8.290 nan 0.000 0.575 398 S N 0.281 115.908 115.700 -0.122 0.000 2.754 398 S HA 0.761 5.261 4.470 0.049 0.000 0.247 398 S C 0.461 174.979 174.600 -0.137 0.000 1.031 398 S CA 1.308 59.434 58.200 -0.124 0.000 1.014 398 S CB 0.619 63.777 63.200 -0.071 0.000 0.918 398 S HN 2.115 nan 8.310 nan 0.000 0.519 399 R N -0.305 120.083 120.500 -0.186 0.000 2.716 399 R HA 0.677 5.047 4.340 0.049 0.000 0.271 399 R C -2.103 174.075 176.300 -0.204 0.000 1.028 399 R CA -0.949 55.068 56.100 -0.139 0.000 0.883 399 R CB -0.016 30.273 30.300 -0.020 0.000 1.250 399 R HN 0.464 nan 8.270 nan 0.000 0.465 400 W N 1.462 122.763 121.300 0.002 0.000 2.338 400 W HA 0.691 5.378 4.660 0.046 0.000 0.307 400 W C 1.001 177.521 176.519 0.002 0.000 1.167 400 W CA -0.146 57.199 57.345 0.000 0.000 1.208 400 W CB 1.414 30.872 29.460 -0.003 0.000 1.228 400 W HN 0.721 nan 8.180 nan 0.000 0.499 401 R N 3.659 124.309 120.500 0.250 0.000 2.534 401 R HA 0.467 4.836 4.340 0.049 0.000 0.301 401 R C -1.149 175.245 176.300 0.156 0.000 0.961 401 R CA -1.127 55.066 56.100 0.155 0.000 0.871 401 R CB 1.238 31.593 30.300 0.092 0.000 1.170 401 R HN 0.533 nan 8.270 nan 0.000 0.446 402 L N 6.261 127.549 121.223 0.109 0.000 2.462 402 L HA 0.148 4.518 4.340 0.049 0.000 0.272 402 L C 0.740 177.663 176.870 0.088 0.000 1.166 402 L CA 0.657 55.549 54.840 0.086 0.000 0.880 402 L CB 0.855 42.944 42.059 0.049 0.000 1.142 402 L HN 0.796 nan 8.230 nan 0.000 0.473 403 I N 1.142 121.764 120.570 0.086 0.000 4.227 403 I HA 0.674 4.874 4.170 0.049 0.000 0.334 403 I C 0.689 176.845 176.117 0.065 0.000 1.341 403 I CA 0.291 61.633 61.300 0.071 0.000 1.123 403 I CB 0.186 38.222 38.000 0.060 0.000 1.097 403 I HN 0.624 nan 8.210 nan 0.000 0.399 404 G N 1.175 110.025 108.800 0.083 0.000 2.336 404 G HA2 0.337 4.326 3.960 0.049 0.000 0.286 404 G HA3 0.337 4.326 3.960 0.049 0.000 0.286 404 G C -2.016 172.983 174.900 0.165 0.000 1.269 404 G CA -0.204 44.954 45.100 0.096 0.000 0.873 404 G HN 0.368 nan 8.290 nan 0.000 0.494 405 Y N -1.656 118.672 120.300 0.046 0.000 2.615 405 Y HA 0.856 5.411 4.550 0.008 0.000 0.341 405 Y C 0.073 176.009 175.900 0.059 0.000 1.089 405 Y CA -0.922 57.197 58.100 0.032 0.000 1.049 405 Y CB 1.524 39.995 38.460 0.019 0.000 1.296 405 Y HN 1.267 nan 8.280 nan 0.000 0.470 406 G N 1.756 110.643 108.800 0.144 0.000 2.563 406 G HA2 0.658 4.648 3.960 0.049 0.000 0.302 406 G HA3 0.658 4.648 3.960 0.049 0.000 0.302 406 G C -1.920 173.051 174.900 0.119 0.000 1.301 406 G CA -1.031 44.098 45.100 0.049 0.000 0.965 406 G HN 0.535 nan 8.290 nan 0.000 0.480 407 I N 1.722 122.343 120.570 0.087 0.000 2.354 407 I HA 0.321 4.520 4.170 0.049 0.000 0.292 407 I C 0.413 176.502 176.117 -0.047 0.000 0.989 407 I CA -0.930 60.407 61.300 0.061 0.000 1.188 407 I CB 1.503 39.574 38.000 0.119 0.000 1.342 407 I HN 0.343 nan 8.210 nan 0.000 0.457 408 I N 6.415 126.917 120.570 -0.113 0.000 2.587 408 I HA 0.003 4.203 4.170 0.049 0.000 0.284 408 I C 0.718 176.729 176.117 -0.176 0.000 1.134 408 I CA 0.260 61.413 61.300 -0.245 0.000 1.410 408 I CB 0.127 37.887 38.000 -0.400 0.000 1.392 408 I HN 0.428 nan 8.210 nan 0.000 0.545 409 K N 5.573 125.867 120.400 -0.176 0.000 2.166 409 K HA 0.387 4.737 4.320 0.049 0.000 0.245 409 K C -0.041 176.542 176.600 -0.028 0.000 0.967 409 K CA -0.925 55.319 56.287 -0.072 0.000 0.863 409 K CB 1.518 33.990 32.500 -0.046 0.000 1.107 409 K HN 0.412 nan 8.250 nan 0.000 0.436 410 E N 0.000 120.243 120.200 0.071 0.000 2.725 410 E HA 0.000 4.379 4.350 0.049 0.000 0.291 410 E CA 0.000 56.505 56.400 0.176 0.000 0.976 410 E CB 0.000 29.783 29.700 0.139 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440