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 3cmb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFRPQDDFT YLXPVHFGGG KFDPETLVTQ KATALSLSFE TERDLLENYI DATA SEQUENCE PEGFELLAPE VQVAFNKFTE INWLHGGQYN LINVAAPVRF HGKKDELDGA DATA SEQUENCE YTLVVWENKT APILGGREQT GIPKIYADIE DLHIVRPHFA TTVSYEGNTF DATA SEQUENCE LNXDFEATGS ITGRDLDALK SQFLTXNTLG WRYIPKVGAP GAELSQFVLY DATA SEQUENCE PQGXEVETAE VGKGSLKWTE LTPXQSPAQY YIVNSLASLP IKRVTQAVLV DATA SEQUENCE EGRAILRAXG ARVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.903 174.900 0.006 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 R N 4.638 124.520 120.500 -1.030 0.000 2.575 3 R HA 0.867 5.206 4.340 -0.001 0.000 0.293 3 R C -3.245 172.356 176.300 -1.165 0.000 0.983 3 R CA -1.761 53.843 56.100 -0.827 0.000 0.887 3 R CB 0.932 30.992 30.300 -0.400 0.000 1.184 3 R HN 0.403 nan 8.270 nan 0.000 0.445 4 P HA 0.224 nan 4.420 nan 0.000 0.270 4 P C -0.765 176.403 177.300 -0.220 0.000 1.223 4 P CA -0.364 62.473 63.100 -0.438 0.000 0.785 4 P CB 0.678 32.221 31.700 -0.262 0.000 0.923 5 Q N 0.493 120.263 119.800 -0.049 0.000 2.222 5 Q HA 0.144 4.483 4.340 -0.001 0.000 0.252 5 Q C 0.654 176.704 176.000 0.084 0.000 0.926 5 Q CA -0.170 55.550 55.803 -0.139 0.000 0.899 5 Q CB 0.711 29.088 28.738 -0.603 0.000 1.250 5 Q HN 0.317 nan 8.270 nan 0.000 0.441 6 D N 1.363 121.795 120.400 0.054 0.000 2.224 6 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 6 D C 1.011 177.416 176.300 0.176 0.000 0.965 6 D CA 1.394 55.451 54.000 0.094 0.000 0.852 6 D CB -0.174 40.650 40.800 0.041 0.000 0.947 6 D HN 0.842 nan 8.370 nan 0.000 0.494 7 D N -0.130 120.444 120.400 0.291 0.000 2.348 7 D HA -0.050 4.590 4.640 -0.001 0.000 0.216 7 D C 0.433 177.007 176.300 0.456 0.000 0.970 7 D CA 0.408 54.661 54.000 0.422 0.000 0.889 7 D CB -0.328 40.827 40.800 0.592 0.000 0.912 7 D HN -0.012 nan 8.370 nan 0.000 0.524 8 F N 0.036 120.012 119.950 0.043 0.000 2.507 8 F HA 0.500 5.027 4.527 -0.001 0.000 0.327 8 F C 0.793 176.522 175.800 -0.119 0.000 1.068 8 F CA -1.561 56.389 58.000 -0.085 0.000 0.965 8 F CB 2.278 41.131 39.000 -0.244 0.000 1.192 8 F HN -0.049 nan 8.300 nan 0.000 0.476 9 T N -0.294 114.167 114.554 -0.155 0.000 2.829 9 T HA 0.745 5.094 4.350 -0.001 0.000 0.282 9 T C -1.243 173.260 174.700 -0.327 0.000 0.990 9 T CA -0.419 61.621 62.100 -0.101 0.000 1.028 9 T CB 0.815 69.678 68.868 -0.008 0.000 0.951 9 T HN 0.372 nan 8.240 nan 0.000 0.460 10 Y N 0.727 121.104 120.300 0.128 0.000 2.562 10 Y HA 0.697 5.246 4.550 -0.001 0.000 0.345 10 Y C -0.294 175.645 175.900 0.066 0.000 1.045 10 Y CA -1.327 56.842 58.100 0.115 0.000 1.028 10 Y CB 1.980 40.521 38.460 0.135 0.000 1.297 10 Y HN 0.604 nan 8.280 nan 0.000 0.463 14 V N 1.299 120.960 119.914 -0.423 0.000 2.626 14 V HA -0.206 3.914 4.120 -0.001 0.000 0.252 14 V C 2.289 177.984 176.094 -0.666 0.000 1.067 14 V CA 2.106 64.205 62.300 -0.335 0.000 1.081 14 V CB -1.093 30.555 31.823 -0.293 0.000 0.686 14 V HN 0.768 nan 8.190 nan 0.000 0.468 15 H N -2.735 115.843 119.070 -0.820 0.000 2.556 15 H HA 0.047 4.603 4.556 -0.001 0.000 0.268 15 H C 1.502 176.217 175.328 -1.022 0.000 0.996 15 H CA 0.549 55.650 56.048 -1.578 0.000 1.157 15 H CB -0.211 28.846 29.762 -1.174 0.000 1.355 15 H HN 0.444 nan 8.280 nan 0.000 0.597 16 F N 1.723 121.450 119.950 -0.371 0.000 2.727 16 F HA 0.355 4.882 4.527 -0.001 0.000 0.302 16 F C 1.545 177.368 175.800 0.038 0.000 1.097 16 F CA 0.624 58.575 58.000 -0.081 0.000 1.330 16 F CB 0.499 39.469 39.000 -0.050 0.000 1.084 16 F HN 0.501 nan 8.300 nan 0.000 0.578 17 G N -0.389 108.544 108.800 0.222 0.000 2.566 17 G HA2 0.327 4.287 3.960 -0.001 0.000 0.599 17 G HA3 0.327 4.287 3.960 -0.001 0.000 0.599 17 G C -0.218 174.991 174.900 0.515 0.000 1.292 17 G CA -0.656 44.730 45.100 0.477 0.000 0.922 17 G HN 0.651 nan 8.290 nan 0.000 0.514 18 G N -1.777 107.287 108.800 0.439 0.000 2.846 18 G HA2 1.039 4.998 3.960 -0.001 0.000 0.299 18 G HA3 1.039 4.998 3.960 -0.001 0.000 0.299 18 G C -0.106 174.838 174.900 0.072 0.000 1.242 18 G CA 0.486 45.624 45.100 0.065 0.000 0.800 18 G HN 2.156 nan 8.290 nan 0.000 0.538 19 G N -0.782 107.865 108.800 -0.254 0.000 2.667 19 G HA2 0.529 4.488 3.960 -0.001 0.000 0.298 19 G HA3 0.529 4.488 3.960 -0.001 0.000 0.298 19 G C -0.953 173.270 174.900 -1.127 0.000 1.377 19 G CA -0.318 44.466 45.100 -0.526 0.000 0.964 19 G HN 0.632 nan 8.290 nan 0.000 0.493 20 K N 1.264 120.790 120.400 -1.458 0.000 2.484 20 K HA 0.120 4.440 4.320 -0.001 0.000 0.280 20 K C 0.012 176.351 176.600 -0.435 0.000 1.013 20 K CA -0.600 55.018 56.287 -1.116 0.000 1.029 20 K CB -0.043 32.111 32.500 -0.577 0.000 0.902 20 K HN 0.553 nan 8.250 nan 0.000 0.481 21 F N 3.337 123.073 119.950 -0.358 0.000 2.607 21 F HA 0.208 4.735 4.527 -0.001 0.000 0.374 21 F C 0.445 176.157 175.800 -0.147 0.000 1.104 21 F CA 0.374 58.257 58.000 -0.195 0.000 1.296 21 F CB 0.592 39.527 39.000 -0.109 0.000 1.085 21 F HN 0.687 nan 8.300 nan 0.000 0.584 22 D N 8.096 127.923 120.400 -0.954 0.000 2.686 22 D HA 0.284 4.924 4.640 -0.001 0.000 0.249 22 D C -2.016 173.692 176.300 -0.988 0.000 1.260 22 D CA -2.106 51.450 54.000 -0.739 0.000 0.910 22 D CB 2.137 42.706 40.800 -0.385 0.000 1.323 22 D HN 0.230 nan 8.370 nan 0.000 0.561 23 P HA -0.044 nan 4.420 nan 0.000 0.225 23 P C 0.312 177.450 177.300 -0.269 0.000 1.148 23 P CA 0.664 63.504 63.100 -0.434 0.000 0.779 23 P CB 0.631 32.292 31.700 -0.065 0.000 0.780 24 E N -0.437 119.614 120.200 -0.248 0.000 2.437 24 E HA 0.111 4.460 4.350 -0.001 0.000 0.195 24 E C 0.037 176.539 176.600 -0.163 0.000 1.029 24 E CA -0.048 56.256 56.400 -0.159 0.000 0.948 24 E CB -0.467 29.168 29.700 -0.108 0.000 1.082 24 E HN 0.120 nan 8.360 nan 0.000 0.456 25 T N 1.922 116.340 114.554 -0.226 0.000 2.871 25 T HA 0.122 4.471 4.350 -0.001 0.000 0.296 25 T C 0.602 175.228 174.700 -0.124 0.000 0.998 25 T CA 0.481 62.471 62.100 -0.185 0.000 1.162 25 T CB 0.309 69.038 68.868 -0.231 0.000 0.947 25 T HN 0.044 nan 8.240 nan 0.000 0.536 26 L N 3.179 124.351 121.223 -0.084 0.000 2.330 26 L HA 0.646 4.985 4.340 -0.001 0.000 0.271 26 L C -0.211 176.643 176.870 -0.026 0.000 1.013 26 L CA -1.312 53.498 54.840 -0.050 0.000 0.816 26 L CB 1.738 43.774 42.059 -0.038 0.000 1.287 26 L HN 0.288 nan 8.230 nan 0.000 0.435 27 V N 0.639 120.546 119.914 -0.012 0.000 2.398 27 V HA 0.512 4.632 4.120 -0.001 0.000 0.286 27 V C 0.089 176.184 176.094 0.002 0.000 1.026 27 V CA -0.390 61.932 62.300 0.038 0.000 0.868 27 V CB 1.587 33.412 31.823 0.003 0.000 0.982 27 V HN 0.904 nan 8.190 nan 0.000 0.443 28 T N 2.798 117.362 114.554 0.018 0.000 2.881 28 T HA 0.812 5.162 4.350 -0.001 0.000 0.290 28 T C -0.971 173.699 174.700 -0.050 0.000 1.000 28 T CA -0.730 61.351 62.100 -0.032 0.000 0.978 28 T CB 1.871 70.724 68.868 -0.025 0.000 0.997 28 T HN 0.837 nan 8.240 nan 0.000 0.443 29 Q N 1.398 121.143 119.800 -0.093 0.000 2.527 29 Q HA 0.446 4.785 4.340 -0.001 0.000 0.280 29 Q C -1.643 174.311 176.000 -0.076 0.000 0.977 29 Q CA -1.237 54.504 55.803 -0.103 0.000 0.837 29 Q CB 1.654 30.271 28.738 -0.202 0.000 1.454 29 Q HN 0.630 nan 8.270 nan 0.000 0.387 30 K N 0.491 120.870 120.400 -0.034 0.000 2.202 30 K HA 0.718 5.037 4.320 -0.001 0.000 0.264 30 K C -0.793 175.836 176.600 0.048 0.000 1.010 30 K CA 0.074 56.358 56.287 -0.005 0.000 0.940 30 K CB 1.297 33.796 32.500 -0.002 0.000 0.983 30 K HN 0.662 nan 8.250 nan 0.000 0.475 31 A N 1.539 124.395 122.820 0.060 0.000 2.488 31 A HA 0.480 4.799 4.320 -0.001 0.000 0.298 31 A C -1.012 176.603 177.584 0.052 0.000 1.044 31 A CA -0.673 51.445 52.037 0.135 0.000 0.693 31 A CB 1.761 20.894 19.000 0.222 0.000 1.272 31 A HN 0.536 nan 8.150 nan 0.000 0.402 32 T N 1.293 115.863 114.554 0.027 0.000 2.829 32 T HA 0.759 5.108 4.350 -0.001 0.000 0.280 32 T C -0.241 174.453 174.700 -0.010 0.000 0.999 32 T CA 0.138 62.242 62.100 0.006 0.000 0.983 32 T CB 1.593 70.493 68.868 0.053 0.000 0.968 32 T HN 1.530 nan 8.240 nan 0.000 0.446 33 A N 2.592 125.407 122.820 -0.009 0.000 2.393 33 A HA 0.791 5.110 4.320 -0.001 0.000 0.306 33 A C -1.434 176.140 177.584 -0.018 0.000 1.050 33 A CA -0.694 51.360 52.037 0.028 0.000 0.724 33 A CB 1.270 20.326 19.000 0.093 0.000 1.248 33 A HN 0.694 nan 8.150 nan 0.000 0.424 34 L N 2.289 123.547 121.223 0.058 0.000 2.301 34 L HA 0.658 4.998 4.340 -0.001 0.000 0.278 34 L C -0.111 176.750 176.870 -0.014 0.000 1.022 34 L CA 0.146 54.912 54.840 -0.123 0.000 0.854 34 L CB 1.219 43.180 42.059 -0.163 0.000 1.226 34 L HN 0.557 nan 8.230 nan 0.000 0.429 35 S N 6.052 121.737 115.700 -0.025 0.000 2.456 35 S HA 0.767 5.236 4.470 -0.001 0.000 0.316 35 S C -0.690 173.949 174.600 0.064 0.000 1.089 35 S CA -0.622 57.620 58.200 0.069 0.000 1.101 35 S CB 0.251 63.564 63.200 0.189 0.000 0.995 35 S HN 0.590 nan 8.310 nan 0.000 0.468 36 L N 3.623 124.901 121.223 0.092 0.000 2.319 36 L HA 0.775 5.114 4.340 -0.001 0.000 0.267 36 L C -0.246 176.711 176.870 0.144 0.000 1.011 36 L CA -0.921 53.998 54.840 0.132 0.000 0.818 36 L CB 2.301 44.455 42.059 0.159 0.000 1.316 36 L HN 0.721 nan 8.230 nan 0.000 0.432 37 S N 0.924 116.720 115.700 0.161 0.000 2.541 37 S HA 0.816 5.285 4.470 -0.001 0.000 0.280 37 S C -0.981 173.758 174.600 0.232 0.000 1.112 37 S CA -0.687 57.590 58.200 0.128 0.000 0.925 37 S CB 1.869 65.101 63.200 0.054 0.000 1.067 37 S HN 0.520 nan 8.310 nan 0.000 0.479 38 F N -0.317 119.690 119.950 0.095 0.000 2.588 38 F HA 0.768 5.294 4.527 -0.001 0.000 0.310 38 F C -0.563 175.292 175.800 0.092 0.000 1.082 38 F CA -0.990 57.068 58.000 0.097 0.000 0.929 38 F CB 1.343 40.414 39.000 0.119 0.000 1.254 38 F HN 0.754 nan 8.300 nan 0.000 0.455 39 E N 1.961 122.331 120.200 0.283 0.000 2.249 39 E HA 0.492 4.842 4.350 -0.001 0.000 0.280 39 E C -1.093 175.673 176.600 0.277 0.000 1.016 39 E CA -0.219 56.281 56.400 0.167 0.000 0.830 39 E CB 1.598 31.378 29.700 0.134 0.000 1.081 39 E HN 0.919 nan 8.360 nan 0.000 0.395 40 T N 2.210 116.866 114.554 0.169 0.000 2.572 40 T HA 0.242 4.591 4.350 -0.001 0.000 0.274 40 T C -1.295 173.477 174.700 0.119 0.000 0.949 40 T CA -0.628 61.598 62.100 0.210 0.000 1.126 40 T CB 1.036 70.073 68.868 0.281 0.000 1.478 40 T HN 0.481 nan 8.240 nan 0.000 0.492 41 E N 1.916 122.183 120.200 0.112 0.000 2.115 41 E HA 0.268 4.617 4.350 -0.001 0.000 0.282 41 E C 0.749 177.376 176.600 0.046 0.000 0.987 41 E CA -0.411 56.032 56.400 0.071 0.000 0.797 41 E CB 1.765 31.506 29.700 0.070 0.000 1.086 41 E HN 0.505 nan 8.360 nan 0.000 0.397 42 R N 3.159 123.676 120.500 0.029 0.000 2.096 42 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 42 R C 0.673 176.971 176.300 -0.003 0.000 1.139 42 R CA 1.998 58.106 56.100 0.013 0.000 0.952 42 R CB 0.142 30.448 30.300 0.009 0.000 0.854 42 R HN 0.397 nan 8.270 nan 0.000 0.436 43 D N 0.192 120.588 120.400 -0.006 0.000 2.312 43 D HA -0.074 4.565 4.640 -0.001 0.000 0.211 43 D C 1.795 178.061 176.300 -0.056 0.000 0.964 43 D CA 0.773 54.756 54.000 -0.028 0.000 0.877 43 D CB 0.097 40.886 40.800 -0.019 0.000 0.924 43 D HN 0.333 nan 8.370 nan 0.000 0.515 44 L N -0.277 120.924 121.223 -0.037 0.000 2.202 44 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 44 L C 2.087 178.885 176.870 -0.120 0.000 1.083 44 L CA 0.228 55.030 54.840 -0.063 0.000 0.790 44 L CB -0.128 41.946 42.059 0.024 0.000 0.942 44 L HN 0.070 nan 8.230 nan 0.000 0.452 45 L N 0.228 121.439 121.223 -0.019 0.000 2.056 45 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 45 L C 2.245 179.090 176.870 -0.041 0.000 1.078 45 L CA 1.765 56.628 54.840 0.039 0.000 0.749 45 L CB -0.520 41.573 42.059 0.056 0.000 0.901 45 L HN 0.186 nan 8.230 nan 0.000 0.433 46 E N -0.487 119.668 120.200 -0.074 0.000 2.265 46 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 46 E C 1.579 178.097 176.600 -0.137 0.000 0.996 46 E CA 0.779 57.134 56.400 -0.075 0.000 0.832 46 E CB -0.173 29.494 29.700 -0.055 0.000 0.756 46 E HN 0.535 nan 8.360 nan 0.000 0.491 47 N N 0.012 118.540 118.700 -0.286 0.000 2.430 47 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 47 N C 0.542 175.809 175.510 -0.405 0.000 1.032 47 N CA 1.059 53.855 53.050 -0.423 0.000 0.893 47 N CB 0.017 38.097 38.487 -0.678 0.000 0.957 47 N HN 0.325 nan 8.380 nan 0.000 0.442 48 Y N -0.462 119.851 120.300 0.022 0.000 2.481 48 Y HA 0.341 4.890 4.550 -0.001 0.000 0.247 48 Y C 0.218 176.139 175.900 0.034 0.000 1.151 48 Y CA -0.714 57.413 58.100 0.045 0.000 1.238 48 Y CB 0.601 39.087 38.460 0.045 0.000 1.179 48 Y HN -0.143 nan 8.280 nan 0.000 0.524 49 I N 3.033 123.625 120.570 0.037 0.000 2.339 49 I HA 0.336 4.505 4.170 -0.001 0.000 0.290 49 I C -2.415 173.625 176.117 -0.129 0.000 0.994 49 I CA -3.019 58.181 61.300 -0.166 0.000 1.191 49 I CB 0.913 38.809 38.000 -0.172 0.000 1.343 49 I HN -0.123 nan 8.210 nan 0.000 0.458 50 P HA 0.099 nan 4.420 nan 0.000 0.269 50 P C -0.215 177.124 177.300 0.064 0.000 1.209 50 P CA -0.261 62.828 63.100 -0.018 0.000 0.776 50 P CB 0.472 32.142 31.700 -0.049 0.000 0.876 51 E N 1.011 121.243 120.200 0.053 0.000 2.502 51 E HA 0.191 4.541 4.350 -0.001 0.000 0.261 51 E C 1.155 177.761 176.600 0.011 0.000 0.974 51 E CA 1.133 57.550 56.400 0.028 0.000 0.936 51 E CB -0.228 29.484 29.700 0.020 0.000 0.926 51 E HN 0.803 nan 8.360 nan 0.000 0.459 52 G N 2.675 111.428 108.800 -0.079 0.000 2.253 52 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.209 52 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.209 52 G C -0.205 174.413 174.900 -0.470 0.000 0.997 52 G CA -0.589 44.346 45.100 -0.276 0.000 0.640 52 G HN 0.404 nan 8.290 nan 0.000 0.496 53 F N 1.375 121.249 119.950 -0.127 0.000 2.480 53 F HA 0.666 5.192 4.527 -0.001 0.000 0.329 53 F C 0.333 176.112 175.800 -0.035 0.000 1.091 53 F CA -0.863 57.076 58.000 -0.102 0.000 0.972 53 F CB 1.920 40.764 39.000 -0.261 0.000 1.150 53 F HN 0.079 nan 8.300 nan 0.000 0.467 54 E N 3.264 123.591 120.200 0.212 0.000 2.133 54 E HA 0.351 4.700 4.350 -0.001 0.000 0.274 54 E C -1.388 175.273 176.600 0.101 0.000 0.930 54 E CA -1.072 55.421 56.400 0.154 0.000 0.770 54 E CB 1.455 31.305 29.700 0.251 0.000 1.104 54 E HN 0.618 nan 8.360 nan 0.000 0.403 55 L N 6.130 127.386 121.223 0.056 0.000 2.433 55 L HA 0.091 4.431 4.340 -0.001 0.000 0.275 55 L C 0.444 177.333 176.870 0.031 0.000 1.128 55 L CA 0.418 55.276 54.840 0.030 0.000 0.875 55 L CB 0.428 42.493 42.059 0.010 0.000 1.171 55 L HN 0.854 nan 8.230 nan 0.000 0.463 56 L N 5.038 126.278 121.223 0.028 0.000 2.217 56 L HA 0.200 4.540 4.340 -0.001 0.000 0.211 56 L C 0.821 177.700 176.870 0.015 0.000 1.107 56 L CA 0.769 55.623 54.840 0.024 0.000 0.783 56 L CB -0.404 41.667 42.059 0.020 0.000 0.919 56 L HN 0.833 nan 8.230 nan 0.000 0.442 57 A N -0.906 121.919 122.820 0.008 0.000 2.605 57 A HA 0.540 4.860 4.320 -0.001 0.000 0.294 57 A C -2.562 175.020 177.584 -0.004 0.000 1.062 57 A CA -0.795 51.244 52.037 0.004 0.000 0.682 57 A CB 0.889 19.890 19.000 0.001 0.000 1.278 57 A HN -0.186 nan 8.150 nan 0.000 0.410 58 P HA 0.199 nan 4.420 nan 0.000 0.230 58 P C -0.680 176.601 177.300 -0.032 0.000 1.791 58 P CA 0.556 63.655 63.100 -0.002 0.000 1.020 58 P CB -0.085 31.627 31.700 0.020 0.000 1.977 59 E N 1.148 121.303 120.200 -0.074 0.000 2.292 59 E HA 0.422 4.771 4.350 -0.001 0.000 0.272 59 E C -1.595 174.864 176.600 -0.234 0.000 0.881 59 E CA -0.955 55.357 56.400 -0.148 0.000 0.754 59 E CB 2.245 31.896 29.700 -0.081 0.000 1.201 59 E HN -0.104 nan 8.360 nan 0.000 0.425 60 V N 3.925 123.544 119.914 -0.492 0.000 2.487 60 V HA 0.291 4.411 4.120 -0.001 0.000 0.298 60 V C -0.635 175.264 176.094 -0.325 0.000 1.028 60 V CA -0.809 61.210 62.300 -0.469 0.000 0.860 60 V CB 1.620 33.007 31.823 -0.727 0.000 0.991 60 V HN 0.716 nan 8.190 nan 0.000 0.427 61 Q N 3.154 122.890 119.800 -0.106 0.000 2.331 61 Q HA 0.634 4.973 4.340 -0.001 0.000 0.257 61 Q C -1.048 175.005 176.000 0.088 0.000 0.957 61 Q CA -0.383 55.415 55.803 -0.009 0.000 0.923 61 Q CB 2.135 30.854 28.738 -0.032 0.000 1.212 61 Q HN 0.615 nan 8.270 nan 0.000 0.443 62 V N 1.673 121.686 119.914 0.164 0.000 2.407 62 V HA 0.795 4.915 4.120 -0.001 0.000 0.291 62 V C -0.669 175.515 176.094 0.150 0.000 1.018 62 V CA -0.733 61.697 62.300 0.217 0.000 0.842 62 V CB 1.491 33.506 31.823 0.320 0.000 0.996 62 V HN 0.782 nan 8.190 nan 0.000 0.426 63 A N 4.684 127.583 122.820 0.131 0.000 2.375 63 A HA 0.778 5.098 4.320 -0.001 0.000 0.295 63 A C -1.115 176.537 177.584 0.112 0.000 1.066 63 A CA -0.497 51.604 52.037 0.106 0.000 0.722 63 A CB 1.082 20.122 19.000 0.067 0.000 1.206 63 A HN 0.824 nan 8.150 nan 0.000 0.435 64 F N 3.770 123.700 119.950 -0.032 0.000 2.467 64 F HA 0.416 4.942 4.527 -0.001 0.000 0.362 64 F C -0.076 175.657 175.800 -0.112 0.000 1.090 64 F CA 0.080 58.038 58.000 -0.070 0.000 1.202 64 F CB 0.571 39.522 39.000 -0.082 0.000 1.113 64 F HN 0.585 nan 8.300 nan 0.000 0.541 65 N N 5.965 124.122 118.700 -0.906 0.000 2.296 65 N HA 0.227 4.967 4.740 -0.001 0.000 0.294 65 N C -1.654 173.048 175.510 -1.347 0.000 1.033 65 N CA -0.931 51.563 53.050 -0.926 0.000 0.839 65 N CB 2.486 40.503 38.487 -0.783 0.000 1.395 65 N HN 0.571 nan 8.380 nan 0.000 0.479 66 K N 2.354 122.188 120.400 -0.943 0.000 2.323 66 K HA 0.448 4.767 4.320 -0.001 0.000 0.259 66 K C -1.558 174.807 176.600 -0.392 0.000 0.947 66 K CA -0.438 55.461 56.287 -0.646 0.000 0.819 66 K CB 0.834 33.199 32.500 -0.225 0.000 1.109 66 K HN 0.236 nan 8.250 nan 0.000 0.429 67 F N 2.193 121.931 119.950 -0.354 0.000 2.467 67 F HA 0.371 4.898 4.527 -0.001 0.000 0.336 67 F C 0.428 176.074 175.800 -0.256 0.000 1.123 67 F CA -0.710 57.091 58.000 -0.333 0.000 0.964 67 F CB 1.901 40.594 39.000 -0.511 0.000 1.136 67 F HN 0.536 nan 8.300 nan 0.000 0.447 68 T N -1.782 112.792 114.554 0.033 0.000 2.887 68 T HA 0.498 4.847 4.350 -0.001 0.000 0.292 68 T C -0.339 174.346 174.700 -0.026 0.000 1.087 68 T CA -0.971 61.122 62.100 -0.012 0.000 1.009 68 T CB 1.989 70.853 68.868 -0.007 0.000 1.203 68 T HN 0.634 nan 8.240 nan 0.000 0.518 69 E N -0.019 120.161 120.200 -0.033 0.000 2.360 69 E HA -0.163 4.186 4.350 -0.001 0.000 0.238 69 E C -0.540 176.023 176.600 -0.062 0.000 1.186 69 E CA 0.146 56.523 56.400 -0.039 0.000 0.719 69 E CB -1.632 28.051 29.700 -0.027 0.000 1.236 69 E HN 0.635 nan 8.360 nan 0.000 0.386 70 I N 2.201 122.715 120.570 -0.093 0.000 2.505 70 I HA -0.074 4.096 4.170 -0.001 0.000 0.287 70 I C 2.022 178.031 176.117 -0.180 0.000 1.104 70 I CA -0.141 61.074 61.300 -0.142 0.000 1.387 70 I CB 0.303 38.167 38.000 -0.226 0.000 1.404 70 I HN 0.233 nan 8.210 nan 0.000 0.528 71 N N 8.874 127.518 118.700 -0.093 0.000 2.084 71 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 71 N C 1.573 176.969 175.510 -0.189 0.000 1.030 71 N CA 1.780 54.767 53.050 -0.105 0.000 0.849 71 N CB -0.456 38.011 38.487 -0.034 0.000 1.012 71 N HN 0.864 nan 8.380 nan 0.000 0.423 72 W N 0.476 121.687 121.300 -0.147 0.000 2.699 72 W HA 0.235 4.894 4.660 -0.001 0.000 0.249 72 W C 0.521 176.999 176.519 -0.069 0.000 1.280 72 W CA -0.209 57.049 57.345 -0.146 0.000 1.345 72 W CB -0.609 28.820 29.460 -0.053 0.000 1.128 72 W HN -0.043 nan 8.180 nan 0.000 0.642 73 L N 1.721 122.563 121.223 -0.636 0.000 2.872 73 L HA 0.179 4.519 4.340 -0.001 0.000 0.245 73 L C 0.523 177.319 176.870 -0.124 0.000 1.211 73 L CA -0.273 54.282 54.840 -0.475 0.000 1.013 73 L CB -1.152 40.504 42.059 -0.672 0.000 1.326 73 L HN 0.034 nan 8.230 nan 0.000 0.525 74 H N 0.726 119.717 119.070 -0.131 0.000 2.484 74 H HA -0.219 4.337 4.556 -0.001 0.000 0.321 74 H C 1.365 176.650 175.328 -0.072 0.000 1.065 74 H CA 0.819 56.827 56.048 -0.066 0.000 1.118 74 H CB -1.075 28.664 29.762 -0.038 0.000 1.511 74 H HN 0.695 nan 8.280 nan 0.000 0.403 75 G N -1.763 107.013 108.800 -0.039 0.000 2.163 75 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.213 75 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.213 75 G C 0.758 175.635 174.900 -0.038 0.000 0.991 75 G CA 0.308 45.389 45.100 -0.031 0.000 0.653 75 G HN 0.877 nan 8.290 nan 0.000 0.518 76 G N -0.570 108.192 108.800 -0.064 0.000 2.588 76 G HA2 0.671 4.630 3.960 -0.001 0.000 0.278 76 G HA3 0.671 4.630 3.960 -0.001 0.000 0.278 76 G C 0.005 174.880 174.900 -0.042 0.000 1.307 76 G CA 0.498 45.568 45.100 -0.050 0.000 1.016 76 G HN 1.300 nan 8.290 nan 0.000 0.503 77 Q N -1.841 117.967 119.800 0.014 0.000 2.418 77 Q HA 0.659 4.999 4.340 -0.001 0.000 0.282 77 Q C -1.707 174.380 176.000 0.145 0.000 1.044 77 Q CA -1.095 54.722 55.803 0.023 0.000 0.813 77 Q CB 2.302 31.040 28.738 -0.000 0.000 1.428 77 Q HN 0.890 nan 8.270 nan 0.000 0.402 78 Y N -1.355 118.948 120.300 0.005 0.000 2.689 78 Y HA 0.665 5.215 4.550 -0.001 0.000 0.333 78 Y C -1.833 173.986 175.900 -0.136 0.000 1.208 78 Y CA -1.232 56.853 58.100 -0.025 0.000 1.055 78 Y CB 1.111 39.581 38.460 0.018 0.000 1.304 78 Y HN 0.651 nan 8.280 nan 0.000 0.455 79 N N 0.960 119.671 118.700 0.018 0.000 2.384 79 N HA 0.752 5.492 4.740 -0.001 0.000 0.301 79 N C -1.508 173.931 175.510 -0.119 0.000 1.133 79 N CA -0.548 52.360 53.050 -0.236 0.000 0.853 79 N CB 2.209 40.627 38.487 -0.114 0.000 1.241 79 N HN 0.853 nan 8.380 nan 0.000 0.502 80 L N -1.973 119.039 121.223 -0.351 0.000 2.469 80 L HA 0.714 5.054 4.340 -0.001 0.000 0.256 80 L C -1.476 175.322 176.870 -0.120 0.000 1.006 80 L CA -0.810 53.956 54.840 -0.124 0.000 0.832 80 L CB 1.680 43.711 42.059 -0.047 0.000 1.421 80 L HN 0.238 nan 8.230 nan 0.000 0.410 81 I N 2.500 123.135 120.570 0.108 0.000 2.382 81 I HA 0.395 4.564 4.170 -0.001 0.000 0.285 81 I C -0.764 175.485 176.117 0.221 0.000 1.007 81 I CA -0.194 61.231 61.300 0.207 0.000 1.142 81 I CB 1.160 39.376 38.000 0.360 0.000 1.289 81 I HN 0.798 nan 8.210 nan 0.000 0.453 82 N N 6.070 124.849 118.700 0.132 0.000 2.426 82 N HA 0.456 5.195 4.740 -0.001 0.000 0.275 82 N C -1.168 174.419 175.510 0.130 0.000 1.019 82 N CA -0.235 52.869 53.050 0.090 0.000 0.941 82 N CB 1.537 40.042 38.487 0.031 0.000 1.123 82 N HN 0.287 nan 8.380 nan 0.000 0.486 83 V N 2.050 122.026 119.914 0.103 0.000 2.444 83 V HA 0.904 5.024 4.120 -0.001 0.000 0.294 83 V C -0.053 176.044 176.094 0.005 0.000 1.022 83 V CA -0.689 61.686 62.300 0.125 0.000 0.850 83 V CB 0.504 32.455 31.823 0.213 0.000 0.992 83 V HN 0.886 nan 8.190 nan 0.000 0.426 84 A N 3.828 126.648 122.820 -0.000 0.000 2.583 84 A HA 1.066 5.385 4.320 -0.001 0.000 0.289 84 A C -0.815 176.753 177.584 -0.027 0.000 1.151 84 A CA -0.291 51.720 52.037 -0.044 0.000 0.695 84 A CB 2.038 20.997 19.000 -0.068 0.000 1.290 84 A HN 1.584 nan 8.150 nan 0.000 0.419 85 A N 0.705 123.523 122.820 -0.004 0.000 2.449 85 A HA 0.868 5.188 4.320 -0.001 0.000 0.302 85 A C -3.133 174.455 177.584 0.007 0.000 1.048 85 A CA -1.703 50.331 52.037 -0.004 0.000 0.708 85 A CB 1.498 20.510 19.000 0.020 0.000 1.274 85 A HN 0.528 nan 8.150 nan 0.000 0.410 86 P HA 0.356 nan 4.420 nan 0.000 0.276 86 P C -0.261 177.052 177.300 0.021 0.000 1.253 86 P CA 0.227 63.329 63.100 0.002 0.000 0.766 86 P CB 0.937 32.632 31.700 -0.009 0.000 0.845 87 V N 1.617 121.558 119.914 0.045 0.000 3.040 87 V HA 0.705 4.825 4.120 -0.001 0.000 0.312 87 V C -0.559 175.590 176.094 0.092 0.000 1.115 87 V CA -1.464 60.885 62.300 0.082 0.000 0.998 87 V CB 2.534 34.421 31.823 0.107 0.000 1.042 87 V HN 0.464 nan 8.190 nan 0.000 0.433 88 R N 2.151 122.691 120.500 0.068 0.000 2.387 88 R HA 0.579 4.919 4.340 -0.001 0.000 0.314 88 R C -1.721 174.503 176.300 -0.128 0.000 0.958 88 R CA -0.631 55.429 56.100 -0.067 0.000 0.846 88 R CB 1.478 31.652 30.300 -0.211 0.000 1.147 88 R HN 0.824 nan 8.270 nan 0.000 0.447 89 F N 4.868 124.638 119.950 -0.301 0.000 2.411 89 F HA 0.298 4.824 4.527 -0.001 0.000 0.355 89 F C -0.480 175.022 175.800 -0.497 0.000 1.117 89 F CA -0.500 57.221 58.000 -0.465 0.000 1.139 89 F CB 0.701 39.482 39.000 -0.366 0.000 1.120 89 F HN 0.552 nan 8.300 nan 0.000 0.493 90 H N 5.819 124.381 119.070 -0.847 0.000 2.638 90 H HA 0.287 4.842 4.556 -0.001 0.000 0.242 90 H C 0.608 175.350 175.328 -0.976 0.000 1.610 90 H CA -0.172 55.473 56.048 -0.672 0.000 1.275 90 H CB 0.259 29.774 29.762 -0.412 0.000 1.583 90 H HN 0.816 nan 8.280 nan 0.000 0.556 91 G N 0.647 108.860 108.800 -0.979 0.000 2.528 91 G HA2 0.109 4.069 3.960 -0.001 0.000 0.289 91 G HA3 0.109 4.069 3.960 -0.001 0.000 0.289 91 G C 0.850 175.594 174.900 -0.260 0.000 1.192 91 G CA -0.595 44.067 45.100 -0.730 0.000 0.921 91 G HN 0.357 nan 8.290 nan 0.000 0.512 92 K N -0.551 119.772 120.400 -0.129 0.000 2.217 92 K HA 0.007 4.327 4.320 -0.001 0.000 0.202 92 K C 1.747 178.335 176.600 -0.020 0.000 1.051 92 K CA 1.024 57.275 56.287 -0.059 0.000 0.952 92 K CB 0.138 32.621 32.500 -0.028 0.000 0.736 92 K HN 0.413 nan 8.250 nan 0.000 0.453 93 K N -0.564 119.846 120.400 0.016 0.000 2.493 93 K HA 0.120 4.440 4.320 -0.001 0.000 0.201 93 K C -0.131 176.502 176.600 0.055 0.000 1.355 93 K CA 0.071 56.380 56.287 0.036 0.000 0.953 93 K CB 0.822 33.353 32.500 0.052 0.000 1.316 93 K HN -0.026 nan 8.250 nan 0.000 0.522 94 D N 2.383 122.852 120.400 0.116 0.000 2.217 94 D HA 0.217 4.857 4.640 -0.001 0.000 0.243 94 D C -0.799 175.583 176.300 0.138 0.000 1.054 94 D CA 0.012 54.110 54.000 0.163 0.000 0.838 94 D CB 1.826 42.784 40.800 0.262 0.000 1.162 94 D HN 0.053 nan 8.370 nan 0.000 0.472 95 E N 2.001 122.251 120.200 0.083 0.000 2.255 95 E HA 0.463 4.812 4.350 -0.001 0.000 0.256 95 E C -0.814 175.808 176.600 0.037 0.000 0.887 95 E CA -0.651 55.758 56.400 0.015 0.000 0.782 95 E CB 1.792 31.473 29.700 -0.031 0.000 1.214 95 E HN 0.303 nan 8.360 nan 0.000 0.417 96 L N -0.832 120.423 121.223 0.054 0.000 2.622 96 L HA 0.658 4.997 4.340 -0.001 0.000 0.258 96 L C -1.274 175.619 176.870 0.037 0.000 0.996 96 L CA -1.147 53.721 54.840 0.047 0.000 0.858 96 L CB 1.632 43.734 42.059 0.071 0.000 1.449 96 L HN 0.025 nan 8.230 nan 0.000 0.411 97 D N 0.183 120.598 120.400 0.025 0.000 2.193 97 D HA 0.826 5.466 4.640 -0.001 0.000 0.249 97 D C 0.073 176.399 176.300 0.043 0.000 1.034 97 D CA 0.384 54.401 54.000 0.028 0.000 0.902 97 D CB 2.005 42.811 40.800 0.009 0.000 1.182 97 D HN 1.051 nan 8.370 nan 0.000 0.436 98 G N -0.910 107.924 108.800 0.056 0.000 2.619 98 G HA2 0.606 4.566 3.960 -0.001 0.000 0.305 98 G HA3 0.606 4.566 3.960 -0.001 0.000 0.305 98 G C -1.780 173.140 174.900 0.034 0.000 1.330 98 G CA -0.641 44.486 45.100 0.045 0.000 0.789 98 G HN 0.481 nan 8.290 nan 0.000 0.487 99 A N -0.370 122.456 122.820 0.009 0.000 2.273 99 A HA 0.607 4.927 4.320 -0.001 0.000 0.320 99 A C -1.088 176.483 177.584 -0.023 0.000 1.358 99 A CA -0.520 51.509 52.037 -0.014 0.000 0.910 99 A CB 0.311 19.280 19.000 -0.051 0.000 1.159 99 A HN 1.050 nan 8.150 nan 0.000 0.526 100 Y N 2.912 123.122 120.300 -0.150 0.000 2.436 100 Y HA 0.290 4.840 4.550 -0.001 0.000 0.336 100 Y C 0.453 176.265 175.900 -0.148 0.000 1.049 100 Y CA 0.449 58.405 58.100 -0.239 0.000 1.294 100 Y CB 0.659 38.859 38.460 -0.433 0.000 1.179 100 Y HN 0.589 nan 8.280 nan 0.000 0.520 101 T N 8.487 122.523 114.554 -0.862 0.000 2.727 101 T HA 0.174 4.524 4.350 -0.001 0.000 0.295 101 T C 1.466 175.797 174.700 -0.615 0.000 0.915 101 T CA -0.292 61.480 62.100 -0.547 0.000 1.066 101 T CB 0.399 69.044 68.868 -0.372 0.000 0.891 101 T HN 0.745 nan 8.240 nan 0.000 0.516 102 L N 3.602 124.643 121.223 -0.304 0.000 2.095 102 L HA 0.269 4.608 4.340 -0.001 0.000 0.204 102 L C 0.805 177.528 176.870 -0.245 0.000 1.080 102 L CA 0.539 55.273 54.840 -0.176 0.000 0.759 102 L CB 0.087 42.099 42.059 -0.078 0.000 0.914 102 L HN 0.415 nan 8.230 nan 0.000 0.439 103 V N -0.864 118.886 119.914 -0.273 0.000 3.106 103 V HA 0.313 4.433 4.120 -0.001 0.000 0.280 103 V C -1.771 174.126 176.094 -0.327 0.000 1.525 103 V CA -0.785 61.272 62.300 -0.404 0.000 0.999 103 V CB 2.415 33.830 31.823 -0.681 0.000 1.186 103 V HN -0.309 nan 8.190 nan 0.000 0.448 104 V N 5.468 125.183 119.914 -0.331 0.000 2.443 104 V HA 0.525 4.645 4.120 -0.001 0.000 0.293 104 V C -0.579 175.413 176.094 -0.170 0.000 1.021 104 V CA -0.664 61.546 62.300 -0.150 0.000 0.848 104 V CB 1.905 33.695 31.823 -0.056 0.000 0.998 104 V HN 0.807 nan 8.190 nan 0.000 0.424 105 W N 3.083 124.431 121.300 0.080 0.000 2.315 105 W HA 0.559 5.218 4.660 -0.001 0.000 0.316 105 W C 0.266 176.799 176.519 0.023 0.000 1.211 105 W CA -0.398 56.994 57.345 0.078 0.000 1.201 105 W CB 1.268 30.825 29.460 0.161 0.000 1.184 105 W HN 0.606 nan 8.180 nan 0.000 0.544 106 E N 1.345 121.658 120.200 0.187 0.000 2.343 106 E HA 0.087 4.436 4.350 -0.001 0.000 0.270 106 E C 0.454 177.005 176.600 -0.081 0.000 0.895 106 E CA -0.682 55.770 56.400 0.087 0.000 0.767 106 E CB 1.478 31.217 29.700 0.066 0.000 1.248 106 E HN 0.269 nan 8.360 nan 0.000 0.440 107 N N 1.922 120.587 118.700 -0.057 0.000 2.320 107 N HA 0.081 4.820 4.740 -0.001 0.000 0.237 107 N C -0.683 174.914 175.510 0.146 0.000 1.129 107 N CA -0.137 52.811 53.050 -0.170 0.000 0.854 107 N CB 0.497 38.928 38.487 -0.093 0.000 1.083 107 N HN 0.308 nan 8.380 nan 0.000 0.504 108 K N -0.910 119.577 120.400 0.146 0.000 2.543 108 K HA 0.265 4.584 4.320 -0.001 0.000 0.255 108 K C -0.270 176.388 176.600 0.096 0.000 0.934 108 K CA -0.354 56.020 56.287 0.146 0.000 0.810 108 K CB 1.299 33.804 32.500 0.009 0.000 1.315 108 K HN -0.150 nan 8.250 nan 0.000 0.433 109 T N 1.329 115.957 114.554 0.123 0.000 2.857 109 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 109 T C 1.696 176.441 174.700 0.075 0.000 1.048 109 T CA 1.472 63.636 62.100 0.107 0.000 1.139 109 T CB -0.093 68.820 68.868 0.074 0.000 0.874 109 T HN 0.682 nan 8.240 nan 0.000 0.455 110 A N 2.668 125.530 122.820 0.071 0.000 1.873 110 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 110 A C 0.402 178.120 177.584 0.223 0.000 1.193 110 A CA 1.555 53.684 52.037 0.154 0.000 0.629 110 A CB -1.634 17.473 19.000 0.179 0.000 0.826 110 A HN 0.421 nan 8.150 nan 0.000 0.447 111 P HA -0.084 nan 4.420 nan 0.000 0.221 111 P C 1.473 178.799 177.300 0.043 0.000 1.150 111 P CA 0.902 64.078 63.100 0.127 0.000 0.800 111 P CB -0.164 31.379 31.700 -0.261 0.000 0.787 112 I N -0.486 120.100 120.570 0.027 0.000 2.163 112 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 112 I C 2.593 178.738 176.117 0.046 0.000 1.081 112 I CA 1.221 62.548 61.300 0.045 0.000 1.353 112 I CB -0.668 37.382 38.000 0.084 0.000 1.054 112 I HN -0.170 nan 8.210 nan 0.000 0.407 113 L N 0.313 121.571 121.223 0.057 0.000 2.046 113 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 113 L C 2.715 179.606 176.870 0.035 0.000 1.077 113 L CA 1.572 56.441 54.840 0.049 0.000 0.747 113 L CB -1.425 40.669 42.059 0.059 0.000 0.896 113 L HN 0.324 nan 8.230 nan 0.000 0.432 114 G N 0.105 108.922 108.800 0.028 0.000 2.421 114 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 114 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 114 G C 1.603 176.498 174.900 -0.008 0.000 1.171 114 G CA 0.787 45.874 45.100 -0.021 0.000 0.775 114 G HN 0.472 nan 8.290 nan 0.000 0.543 115 G N 0.391 109.201 108.800 0.016 0.000 2.418 115 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 115 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 115 G C 1.970 176.893 174.900 0.038 0.000 1.158 115 G CA 0.862 45.986 45.100 0.041 0.000 0.771 115 G HN 0.439 nan 8.290 nan 0.000 0.545 116 R N 0.228 120.743 120.500 0.024 0.000 2.062 116 R HA 0.007 4.347 4.340 -0.001 0.000 0.231 116 R C 2.568 178.884 176.300 0.027 0.000 1.136 116 R CA 1.541 57.652 56.100 0.019 0.000 0.948 116 R CB -0.288 30.019 30.300 0.011 0.000 0.845 116 R HN 0.398 nan 8.270 nan 0.000 0.430 117 E N 0.185 120.400 120.200 0.025 0.000 2.216 117 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 117 E C 1.960 178.574 176.600 0.023 0.000 0.988 117 E CA 0.747 57.162 56.400 0.025 0.000 0.834 117 E CB 0.253 29.968 29.700 0.026 0.000 0.772 117 E HN 0.371 nan 8.360 nan 0.000 0.479 118 Q N -0.664 119.145 119.800 0.016 0.000 2.339 118 Q HA 0.008 4.347 4.340 -0.001 0.000 0.205 118 Q C 1.221 177.224 176.000 0.005 0.000 0.925 118 Q CA 1.448 57.252 55.803 0.001 0.000 0.898 118 Q CB 0.808 29.529 28.738 -0.029 0.000 1.013 118 Q HN 0.250 nan 8.270 nan 0.000 0.504 119 T N -5.850 108.727 114.554 0.039 0.000 3.186 119 T HA 0.296 4.645 4.350 -0.001 0.000 0.292 119 T C 1.055 175.815 174.700 0.101 0.000 0.915 119 T CA 0.138 62.279 62.100 0.068 0.000 0.902 119 T CB 0.863 69.808 68.868 0.130 0.000 1.192 119 T HN 0.260 nan 8.240 nan 0.000 0.563 120 G N 2.616 111.468 108.800 0.086 0.000 2.225 120 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.267 120 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.267 120 G C 0.001 174.950 174.900 0.081 0.000 1.024 120 G CA 0.089 45.250 45.100 0.102 0.000 0.784 120 G HN 0.614 nan 8.290 nan 0.000 0.507 121 I N 1.390 121.989 120.570 0.048 0.000 2.396 121 I HA 0.209 4.379 4.170 -0.001 0.000 0.289 121 I C -1.528 174.564 176.117 -0.043 0.000 1.056 121 I CA -2.955 58.343 61.300 -0.003 0.000 1.365 121 I CB 0.649 38.655 38.000 0.010 0.000 1.407 121 I HN -0.038 nan 8.210 nan 0.000 0.509 122 P HA 0.146 nan 4.420 nan 0.000 0.237 122 P C -0.420 176.774 177.300 -0.177 0.000 1.788 122 P CA -0.239 62.777 63.100 -0.140 0.000 1.061 122 P CB -0.099 31.493 31.700 -0.180 0.000 1.967 123 K N 3.103 123.437 120.400 -0.111 0.000 2.205 123 K HA 0.517 4.836 4.320 -0.001 0.000 0.279 123 K C 0.742 177.291 176.600 -0.085 0.000 1.027 123 K CA -0.558 55.673 56.287 -0.092 0.000 0.932 123 K CB 0.974 33.464 32.500 -0.016 0.000 1.032 123 K HN 0.388 nan 8.250 nan 0.000 0.466 124 I N -1.558 118.949 120.570 -0.106 0.000 3.279 124 I HA 0.434 4.603 4.170 -0.001 0.000 0.315 124 I C -1.252 174.996 176.117 0.218 0.000 1.187 124 I CA -1.417 59.887 61.300 0.006 0.000 0.953 124 I CB 1.269 39.201 38.000 -0.114 0.000 1.279 124 I HN 0.444 nan 8.210 nan 0.000 0.465 125 Y N 1.882 122.341 120.300 0.264 0.000 2.334 125 Y HA 0.806 5.356 4.550 -0.001 0.000 0.328 125 Y C -0.267 175.981 175.900 0.581 0.000 1.130 125 Y CA -0.080 58.232 58.100 0.353 0.000 1.163 125 Y CB 1.420 40.036 38.460 0.260 0.000 1.207 125 Y HN 0.931 nan 8.280 nan 0.000 0.471 126 A N 4.168 126.831 122.820 -0.260 0.000 2.612 126 A HA 0.374 4.693 4.320 -0.001 0.000 0.293 126 A C -1.777 175.486 177.584 -0.536 0.000 1.075 126 A CA -1.017 50.943 52.037 -0.129 0.000 0.680 126 A CB 1.007 20.142 19.000 0.225 0.000 1.279 126 A HN 0.686 nan 8.150 nan 0.000 0.411 127 D N 1.145 121.446 120.400 -0.165 0.000 2.383 127 D HA 0.399 5.039 4.640 -0.001 0.000 0.252 127 D C -0.594 175.635 176.300 -0.118 0.000 1.166 127 D CA 0.954 54.897 54.000 -0.094 0.000 0.879 127 D CB 0.826 41.632 40.800 0.010 0.000 1.164 127 D HN 0.389 nan 8.370 nan 0.000 0.462 128 I N 2.466 122.994 120.570 -0.070 0.000 2.439 128 I HA 0.053 4.222 4.170 -0.001 0.000 0.283 128 I C 0.466 176.618 176.117 0.058 0.000 1.023 128 I CA -0.811 60.480 61.300 -0.015 0.000 1.100 128 I CB 1.715 39.738 38.000 0.037 0.000 1.238 128 I HN -0.009 nan 8.210 nan 0.000 0.445 129 E N 3.923 124.146 120.200 0.038 0.000 2.392 129 E HA 0.023 4.372 4.350 -0.001 0.000 0.264 129 E C -0.527 176.152 176.600 0.132 0.000 1.024 129 E CA 0.019 56.472 56.400 0.089 0.000 0.903 129 E CB 1.113 30.874 29.700 0.101 0.000 0.963 129 E HN 0.437 nan 8.360 nan 0.000 0.432 130 D N 1.277 121.749 120.400 0.120 0.000 2.360 130 D HA 0.065 4.704 4.640 -0.001 0.000 0.242 130 D C -0.006 176.276 176.300 -0.031 0.000 1.184 130 D CA -0.285 53.782 54.000 0.113 0.000 0.930 130 D CB 0.621 41.463 40.800 0.071 0.000 1.161 130 D HN 0.232 nan 8.370 nan 0.000 0.447 131 L N 2.405 123.557 121.223 -0.119 0.000 2.525 131 L HA 0.029 4.368 4.340 -0.001 0.000 0.278 131 L C 0.669 177.500 176.870 -0.065 0.000 1.218 131 L CA 0.371 55.139 54.840 -0.120 0.000 0.878 131 L CB 0.194 42.227 42.059 -0.043 0.000 1.127 131 L HN 0.327 nan 8.230 nan 0.000 0.492 132 H N 4.984 123.999 119.070 -0.093 0.000 2.517 132 H HA 0.461 5.016 4.556 -0.001 0.000 0.317 132 H C -0.449 174.803 175.328 -0.126 0.000 1.080 132 H CA -0.490 55.504 56.048 -0.090 0.000 1.301 132 H CB 1.715 31.424 29.762 -0.089 0.000 1.425 132 H HN 0.420 nan 8.280 nan 0.000 0.471 133 I N 3.923 124.425 120.570 -0.112 0.000 2.448 133 I HA 0.133 4.303 4.170 -0.001 0.000 0.281 133 I C -0.549 175.423 176.117 -0.241 0.000 1.027 133 I CA -0.631 60.479 61.300 -0.317 0.000 1.111 133 I CB 1.802 39.602 38.000 -0.334 0.000 1.236 133 I HN 0.222 nan 8.210 nan 0.000 0.452 134 V N 6.234 126.004 119.914 -0.239 0.000 2.327 134 V HA 0.349 4.469 4.120 -0.001 0.000 0.272 134 V C 0.349 176.344 176.094 -0.165 0.000 1.019 134 V CA -0.717 61.496 62.300 -0.145 0.000 0.814 134 V CB 0.882 32.675 31.823 -0.050 0.000 1.040 134 V HN 0.672 nan 8.190 nan 0.000 0.440 135 R N 5.005 125.362 120.500 -0.238 0.000 2.538 135 R HA 0.138 4.477 4.340 -0.001 0.000 0.282 135 R C -1.457 174.754 176.300 -0.148 0.000 1.009 135 R CA -0.541 55.413 56.100 -0.242 0.000 1.063 135 R CB 0.697 30.913 30.300 -0.141 0.000 0.945 135 R HN 0.480 nan 8.270 nan 0.000 0.414 136 P HA 0.071 nan 4.420 nan 0.000 0.263 136 P C -0.816 176.327 177.300 -0.260 0.000 1.448 136 P CA 0.186 63.150 63.100 -0.226 0.000 0.983 136 P CB 0.518 32.069 31.700 -0.248 0.000 1.481 137 H N 0.591 119.590 119.070 -0.118 0.000 2.527 137 H HA 0.345 4.901 4.556 -0.001 0.000 0.321 137 H C -0.406 174.776 175.328 -0.243 0.000 1.087 137 H CA -0.038 55.979 56.048 -0.051 0.000 1.337 137 H CB 0.570 30.289 29.762 -0.072 0.000 1.440 137 H HN -0.025 nan 8.280 nan 0.000 0.490 138 F N 0.716 120.765 119.950 0.164 0.000 2.563 138 F HA 0.625 5.151 4.527 -0.001 0.000 0.316 138 F C 0.011 175.845 175.800 0.057 0.000 1.076 138 F CA -0.836 57.229 58.000 0.108 0.000 0.921 138 F CB 1.970 41.049 39.000 0.132 0.000 1.209 138 F HN 0.595 nan 8.300 nan 0.000 0.462 139 A N 1.045 123.952 122.820 0.145 0.000 2.574 139 A HA 0.776 5.096 4.320 -0.001 0.000 0.297 139 A C -1.124 176.410 177.584 -0.083 0.000 1.062 139 A CA -0.642 51.399 52.037 0.007 0.000 0.686 139 A CB 1.997 20.976 19.000 -0.036 0.000 1.285 139 A HN 0.716 nan 8.150 nan 0.000 0.403 140 T N -0.013 114.437 114.554 -0.174 0.000 2.864 140 T HA 0.796 5.146 4.350 -0.001 0.000 0.299 140 T C -1.087 173.478 174.700 -0.225 0.000 1.166 140 T CA -0.098 61.873 62.100 -0.215 0.000 1.007 140 T CB 1.756 70.408 68.868 -0.360 0.000 1.219 140 T HN 0.879 nan 8.240 nan 0.000 0.506 141 T N 2.084 116.506 114.554 -0.221 0.000 2.881 141 T HA 0.648 4.998 4.350 -0.001 0.000 0.290 141 T C -1.091 173.441 174.700 -0.279 0.000 1.000 141 T CA -0.514 61.432 62.100 -0.257 0.000 0.978 141 T CB 1.430 70.158 68.868 -0.233 0.000 0.997 141 T HN 0.506 nan 8.240 nan 0.000 0.443 142 V N 3.098 122.750 119.914 -0.437 0.000 2.540 142 V HA 0.867 4.987 4.120 -0.001 0.000 0.302 142 V C -0.192 175.411 176.094 -0.818 0.000 1.035 142 V CA -0.767 61.162 62.300 -0.619 0.000 0.873 142 V CB 1.751 33.058 31.823 -0.861 0.000 0.992 142 V HN 1.102 nan 8.190 nan 0.000 0.428 143 S N 3.418 118.826 115.700 -0.487 0.000 2.579 143 S HA 0.761 5.231 4.470 -0.001 0.000 0.272 143 S C -1.550 173.197 174.600 0.246 0.000 1.141 143 S CA -0.792 57.340 58.200 -0.114 0.000 0.843 143 S CB 2.022 65.189 63.200 -0.055 0.000 1.122 143 S HN 0.683 nan 8.310 nan 0.000 0.468 144 Y N 1.094 121.572 120.300 0.296 0.000 2.326 144 Y HA 0.426 4.976 4.550 -0.001 0.000 0.329 144 Y C -0.003 176.003 175.900 0.176 0.000 0.973 144 Y CA -0.336 57.926 58.100 0.270 0.000 1.162 144 Y CB 1.061 39.675 38.460 0.257 0.000 1.147 144 Y HN 1.021 nan 8.280 nan 0.000 0.456 145 E N 4.276 124.305 120.200 -0.286 0.000 2.238 145 E HA -0.302 4.047 4.350 -0.001 0.000 0.219 145 E C 1.075 177.683 176.600 0.014 0.000 1.275 145 E CA 1.026 57.343 56.400 -0.140 0.000 0.714 145 E CB -1.268 28.356 29.700 -0.128 0.000 1.154 145 E HN 1.199 nan 8.360 nan 0.000 0.363 146 G N -0.070 108.745 108.800 0.025 0.000 2.217 146 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.246 146 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.246 146 G C -0.055 174.880 174.900 0.058 0.000 0.990 146 G CA 0.035 45.155 45.100 0.033 0.000 0.627 146 G HN 0.325 nan 8.290 nan 0.000 0.522 147 N N 2.276 121.047 118.700 0.118 0.000 2.500 147 N HA 0.328 5.067 4.740 -0.001 0.000 0.236 147 N C -0.007 175.603 175.510 0.167 0.000 1.022 147 N CA 0.164 53.301 53.050 0.145 0.000 0.935 147 N CB 1.006 39.608 38.487 0.192 0.000 1.147 147 N HN 0.224 nan 8.380 nan 0.000 0.512 148 T N 2.228 116.821 114.554 0.065 0.000 2.905 148 T HA -0.016 4.333 4.350 -0.001 0.000 0.299 148 T C 1.113 175.867 174.700 0.091 0.000 1.024 148 T CA 0.391 62.482 62.100 -0.015 0.000 1.151 148 T CB -0.074 68.758 68.868 -0.060 0.000 0.987 148 T HN 0.541 nan 8.240 nan 0.000 0.535 149 F N 1.449 121.364 119.950 -0.058 0.000 2.856 149 F HA 0.600 5.127 4.527 -0.001 0.000 0.338 149 F C -0.509 175.258 175.800 -0.054 0.000 1.005 149 F CA -0.817 57.168 58.000 -0.025 0.000 1.155 149 F CB 0.422 39.416 39.000 -0.010 0.000 1.010 149 F HN 0.379 nan 8.300 nan 0.000 0.587 150 L N 2.006 122.880 121.223 -0.581 0.000 2.436 150 L HA 0.592 4.931 4.340 -0.001 0.000 0.268 150 L C -1.490 175.094 176.870 -0.476 0.000 0.974 150 L CA -0.560 53.930 54.840 -0.584 0.000 0.826 150 L CB 1.848 43.436 42.059 -0.785 0.000 1.291 150 L HN 0.174 nan 8.230 nan 0.000 0.406 154 F N 1.435 121.434 119.950 0.082 0.000 2.630 154 F HA 0.368 4.894 4.527 -0.001 0.000 0.325 154 F C -1.570 174.334 175.800 0.173 0.000 1.184 154 F CA -0.468 57.579 58.000 0.079 0.000 1.011 154 F CB 1.708 40.702 39.000 -0.010 0.000 1.268 154 F HN 0.221 nan 8.300 nan 0.000 0.480 155 E N 5.231 125.157 120.200 -0.457 0.000 2.092 155 E HA 0.646 4.996 4.350 -0.001 0.000 0.271 155 E C -0.944 175.160 176.600 -0.827 0.000 0.919 155 E CA -0.838 55.288 56.400 -0.456 0.000 0.760 155 E CB 1.404 30.949 29.700 -0.259 0.000 1.106 155 E HN 0.821 nan 8.360 nan 0.000 0.408 156 A N 3.387 125.866 122.820 -0.568 0.000 2.492 156 A HA 0.156 4.476 4.320 -0.001 0.000 0.254 156 A C 0.949 178.403 177.584 -0.217 0.000 1.091 156 A CA 0.255 52.080 52.037 -0.353 0.000 0.768 156 A CB 0.272 19.335 19.000 0.105 0.000 1.028 156 A HN 0.788 nan 8.150 nan 0.000 0.498 157 T N -0.229 114.220 114.554 -0.174 0.000 2.971 157 T HA 0.536 4.885 4.350 -0.001 0.000 0.252 157 T C 0.679 175.352 174.700 -0.045 0.000 1.022 157 T CA 0.524 62.560 62.100 -0.106 0.000 0.980 157 T CB 0.190 68.996 68.868 -0.104 0.000 1.044 157 T HN 1.927 nan 8.240 nan 0.000 0.501 158 G N 0.270 109.060 108.800 -0.017 0.000 2.355 158 G HA2 0.453 4.412 3.960 -0.001 0.000 0.296 158 G HA3 0.453 4.412 3.960 -0.001 0.000 0.296 158 G C -1.372 173.542 174.900 0.024 0.000 1.507 158 G CA -0.825 44.279 45.100 0.005 0.000 0.823 158 G HN 0.153 nan 8.290 nan 0.000 0.569 159 S N -0.529 115.182 115.700 0.018 0.000 2.580 159 S HA 0.510 4.980 4.470 -0.001 0.000 0.274 159 S C 0.371 174.977 174.600 0.011 0.000 1.329 159 S CA -0.186 58.023 58.200 0.014 0.000 1.036 159 S CB 0.731 63.936 63.200 0.008 0.000 0.919 159 S HN 0.450 nan 8.310 nan 0.000 0.515 160 I N 3.073 123.646 120.570 0.005 0.000 2.321 160 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 160 I C 0.655 176.769 176.117 -0.005 0.000 0.998 160 I CA -0.207 61.094 61.300 0.003 0.000 1.227 160 I CB 1.250 39.250 38.000 -0.001 0.000 1.368 160 I HN 0.703 nan 8.210 nan 0.000 0.466 161 T N 1.363 115.917 114.554 -0.000 0.000 2.716 161 T HA 0.732 5.082 4.350 -0.001 0.000 0.286 161 T C 0.707 175.407 174.700 0.001 0.000 1.052 161 T CA -0.141 61.958 62.100 -0.002 0.000 1.024 161 T CB 1.221 70.088 68.868 -0.001 0.000 1.349 161 T HN 0.846 nan 8.240 nan 0.000 0.525 162 G N 0.870 109.670 108.800 0.000 0.000 2.698 162 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.346 162 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.346 162 G C 1.322 176.225 174.900 0.005 0.000 1.287 162 G CA 2.638 47.740 45.100 0.003 0.000 0.990 162 G HN 1.577 nan 8.290 nan 0.000 0.545 163 R N -0.381 120.124 120.500 0.008 0.000 2.148 163 R HA 0.244 4.583 4.340 -0.001 0.000 0.223 163 R C 2.751 179.060 176.300 0.015 0.000 1.088 163 R CA 2.563 58.670 56.100 0.011 0.000 0.985 163 R CB -1.950 28.358 30.300 0.012 0.000 0.880 163 R HN 1.480 nan 8.270 nan 0.000 0.451 164 D N 0.491 120.900 120.400 0.015 0.000 2.144 164 D HA 0.026 4.666 4.640 -0.001 0.000 0.200 164 D C 1.965 178.276 176.300 0.019 0.000 0.978 164 D CA 1.361 55.373 54.000 0.020 0.000 0.833 164 D CB -0.183 40.628 40.800 0.019 0.000 0.961 164 D HN 0.343 nan 8.370 nan 0.000 0.470 165 L N 0.740 121.968 121.223 0.008 0.000 2.072 165 L HA 0.001 4.341 4.340 -0.001 0.000 0.205 165 L C 1.624 178.496 176.870 0.004 0.000 1.079 165 L CA 1.958 56.796 54.840 -0.003 0.000 0.752 165 L CB -0.310 41.741 42.059 -0.014 0.000 0.906 165 L HN 0.130 nan 8.230 nan 0.000 0.436 166 D N 0.089 120.495 120.400 0.010 0.000 2.133 166 D HA -0.203 4.437 4.640 -0.001 0.000 0.195 166 D C 2.137 178.455 176.300 0.030 0.000 0.997 166 D CA 1.622 55.632 54.000 0.016 0.000 0.840 166 D CB -0.111 40.697 40.800 0.014 0.000 0.947 166 D HN 0.516 nan 8.370 nan 0.000 0.452 167 A N 0.460 123.301 122.820 0.035 0.000 1.897 167 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 167 A C 2.178 179.808 177.584 0.076 0.000 1.181 167 A CA 0.764 52.830 52.037 0.048 0.000 0.620 167 A CB -0.632 18.394 19.000 0.044 0.000 0.821 167 A HN 0.221 nan 8.150 nan 0.000 0.443 168 L N -0.108 121.163 121.223 0.080 0.000 2.056 168 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 168 L C 2.212 179.189 176.870 0.179 0.000 1.078 168 L CA 2.043 56.968 54.840 0.141 0.000 0.749 168 L CB -0.414 41.688 42.059 0.071 0.000 0.901 168 L HN 0.311 nan 8.230 nan 0.000 0.433 169 K N -1.128 119.316 120.400 0.073 0.000 2.103 169 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 169 K C 2.190 178.859 176.600 0.115 0.000 1.048 169 K CA 1.584 57.910 56.287 0.065 0.000 0.930 169 K CB -0.245 32.267 32.500 0.019 0.000 0.716 169 K HN 0.282 nan 8.250 nan 0.000 0.444 170 S N 0.922 116.679 115.700 0.095 0.000 2.368 170 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 170 S C 1.975 176.630 174.600 0.092 0.000 1.029 170 S CA 1.059 59.306 58.200 0.078 0.000 0.988 170 S CB -0.101 63.130 63.200 0.052 0.000 0.838 170 S HN 0.344 nan 8.310 nan 0.000 0.462 171 Q N -0.585 119.289 119.800 0.123 0.000 2.135 171 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 171 Q C 1.430 177.444 176.000 0.024 0.000 0.981 171 Q CA 1.554 57.399 55.803 0.071 0.000 0.856 171 Q CB -0.126 28.667 28.738 0.092 0.000 0.902 171 Q HN 0.541 nan 8.270 nan 0.000 0.425 172 F N -0.561 119.388 119.950 -0.002 0.000 2.473 172 F HA -0.024 4.503 4.527 -0.001 0.000 0.294 172 F C 1.801 177.596 175.800 -0.008 0.000 1.103 172 F CA 0.130 58.127 58.000 -0.005 0.000 1.442 172 F CB -0.043 38.952 39.000 -0.008 0.000 1.097 172 F HN 0.132 nan 8.300 nan 0.000 0.547 173 L N -0.071 121.251 121.223 0.164 0.000 2.083 173 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 173 L C 1.252 178.151 176.870 0.050 0.000 1.083 173 L CA 1.683 56.577 54.840 0.089 0.000 0.752 173 L CB -0.754 41.344 42.059 0.064 0.000 0.899 173 L HN 0.235 nan 8.230 nan 0.000 0.433 177 T N 2.251 116.812 114.554 0.011 0.000 2.794 177 T HA 0.445 4.795 4.350 -0.001 0.000 0.296 177 T C 0.571 175.286 174.700 0.025 0.000 0.949 177 T CA -0.027 62.066 62.100 -0.012 0.000 1.101 177 T CB 0.574 69.411 68.868 -0.052 0.000 0.905 177 T HN 0.161 nan 8.240 nan 0.000 0.516 178 L N 3.002 124.220 121.223 -0.008 0.000 2.307 178 L HA 0.738 5.078 4.340 -0.001 0.000 0.284 178 L C 0.847 177.691 176.870 -0.043 0.000 1.023 178 L CA -0.736 54.120 54.840 0.027 0.000 0.810 178 L CB 1.576 43.691 42.059 0.092 0.000 1.231 178 L HN 0.724 nan 8.230 nan 0.000 0.423 179 G N 0.752 109.606 108.800 0.091 0.000 2.788 179 G HA2 0.533 4.493 3.960 -0.001 0.000 0.293 179 G HA3 0.533 4.493 3.960 -0.001 0.000 0.293 179 G C -2.487 172.692 174.900 0.465 0.000 1.305 179 G CA -0.284 44.902 45.100 0.142 0.000 1.005 179 G HN 0.547 nan 8.290 nan 0.000 0.496 180 W N 1.248 122.691 121.300 0.239 0.000 2.591 180 W HA 0.559 5.219 4.660 -0.001 0.000 0.311 180 W C -0.440 176.182 176.519 0.172 0.000 1.003 180 W CA -1.969 55.578 57.345 0.336 0.000 1.332 180 W CB 0.905 30.671 29.460 0.510 0.000 1.272 180 W HN 0.428 nan 8.180 nan 0.000 0.412 181 R N 5.051 125.795 120.500 0.408 0.000 2.242 181 R HA 0.249 4.588 4.340 -0.001 0.000 0.334 181 R C -1.659 174.743 176.300 0.171 0.000 1.071 181 R CA -0.256 55.960 56.100 0.193 0.000 0.922 181 R CB 0.392 30.774 30.300 0.137 0.000 1.023 181 R HN 0.443 nan 8.270 nan 0.000 0.458 182 Y N 6.135 126.354 120.300 -0.135 0.000 2.346 182 Y HA 0.402 4.951 4.550 -0.001 0.000 0.332 182 Y C -1.278 174.543 175.900 -0.132 0.000 0.985 182 Y CA -1.157 56.822 58.100 -0.201 0.000 1.112 182 Y CB 1.100 39.231 38.460 -0.549 0.000 1.170 182 Y HN 0.391 nan 8.280 nan 0.000 0.447 183 I N 9.031 129.441 120.570 -0.267 0.000 2.389 183 I HA 0.357 4.527 4.170 -0.001 0.000 0.288 183 I C -2.492 173.428 176.117 -0.328 0.000 0.999 183 I CA -2.575 58.623 61.300 -0.171 0.000 1.129 183 I CB 1.813 39.749 38.000 -0.107 0.000 1.288 183 I HN 0.475 nan 8.210 nan 0.000 0.444 184 P HA 0.215 nan 4.420 nan 0.000 0.276 184 P C -0.498 176.760 177.300 -0.071 0.000 1.244 184 P CA -0.581 62.490 63.100 -0.048 0.000 0.801 184 P CB 1.075 32.845 31.700 0.116 0.000 1.006 185 K N 0.365 120.731 120.400 -0.056 0.000 2.276 185 K HA 0.221 4.540 4.320 -0.001 0.000 0.259 185 K C -0.225 176.368 176.600 -0.011 0.000 1.001 185 K CA -0.549 55.716 56.287 -0.037 0.000 0.927 185 K CB 0.192 32.678 32.500 -0.025 0.000 0.969 185 K HN 0.206 nan 8.250 nan 0.000 0.490 186 V N 2.030 121.938 119.914 -0.011 0.000 2.408 186 V HA 0.191 4.310 4.120 -0.001 0.000 0.267 186 V C 1.089 177.184 176.094 0.002 0.000 1.047 186 V CA 0.445 62.743 62.300 -0.002 0.000 0.937 186 V CB 0.258 32.079 31.823 -0.004 0.000 0.999 186 V HN 1.090 nan 8.190 nan 0.000 0.472 187 G N 3.729 112.533 108.800 0.007 0.000 2.198 187 G HA2 0.087 4.047 3.960 -0.001 0.000 0.260 187 G HA3 0.087 4.047 3.960 -0.001 0.000 0.260 187 G C 0.122 175.027 174.900 0.008 0.000 1.025 187 G CA 0.461 45.566 45.100 0.007 0.000 0.769 187 G HN 1.736 nan 8.290 nan 0.000 0.507 188 A N -0.825 122.002 122.820 0.010 0.000 2.612 188 A HA 0.893 5.213 4.320 -0.001 0.000 0.293 188 A C -2.636 174.961 177.584 0.021 0.000 1.075 188 A CA -0.679 51.365 52.037 0.013 0.000 0.680 188 A CB 1.442 20.447 19.000 0.007 0.000 1.279 188 A HN 0.349 nan 8.150 nan 0.000 0.411 189 P HA 0.520 nan 4.420 nan 0.000 0.272 189 P C 0.610 177.942 177.300 0.054 0.000 1.223 189 P CA 1.397 64.522 63.100 0.041 0.000 0.784 189 P CB 0.784 32.505 31.700 0.035 0.000 0.923 190 G N 0.086 108.944 108.800 0.097 0.000 2.660 190 G HA2 0.266 4.226 3.960 -0.001 0.000 0.247 190 G HA3 0.266 4.226 3.960 -0.001 0.000 0.247 190 G C -0.964 173.965 174.900 0.048 0.000 1.328 190 G CA -0.333 44.838 45.100 0.118 0.000 0.884 190 G HN 0.708 nan 8.290 nan 0.000 0.531 191 A N -0.887 121.889 122.820 -0.074 0.000 2.324 191 A HA 0.818 5.138 4.320 -0.001 0.000 0.330 191 A C 0.774 178.218 177.584 -0.233 0.000 1.165 191 A CA 0.887 52.688 52.037 -0.394 0.000 0.813 191 A CB 1.664 20.276 19.000 -0.647 0.000 1.197 191 A HN 1.215 nan 8.150 nan 0.000 0.484 192 E N 0.878 120.924 120.200 -0.257 0.000 2.216 192 E HA 0.181 4.531 4.350 -0.001 0.000 0.192 192 E C -0.270 176.240 176.600 -0.151 0.000 0.973 192 E CA 0.661 56.970 56.400 -0.152 0.000 0.851 192 E CB 0.130 29.760 29.700 -0.116 0.000 0.804 192 E HN 0.524 nan 8.360 nan 0.000 0.477 193 L N -0.154 120.934 121.223 -0.225 0.000 2.464 193 L HA 0.566 4.906 4.340 -0.001 0.000 0.266 193 L C -1.681 175.075 176.870 -0.191 0.000 0.965 193 L CA -0.393 54.355 54.840 -0.154 0.000 0.833 193 L CB 2.257 44.258 42.059 -0.096 0.000 1.296 193 L HN -0.106 nan 8.230 nan 0.000 0.405 194 S N 4.603 120.268 115.700 -0.059 0.000 2.706 194 S HA 0.727 5.196 4.470 -0.001 0.000 0.270 194 S C -1.711 172.923 174.600 0.058 0.000 1.163 194 S CA -0.459 57.806 58.200 0.110 0.000 1.042 194 S CB 0.661 63.985 63.200 0.206 0.000 1.079 194 S HN 0.768 nan 8.310 nan 0.000 0.474 195 Q N 3.072 122.927 119.800 0.091 0.000 2.391 195 Q HA 0.594 4.933 4.340 -0.001 0.000 0.279 195 Q C -1.665 174.326 176.000 -0.014 0.000 1.028 195 Q CA -0.952 54.818 55.803 -0.055 0.000 0.836 195 Q CB 0.797 29.548 28.738 0.022 0.000 1.414 195 Q HN 0.416 nan 8.270 nan 0.000 0.397 196 F N 0.547 120.553 119.950 0.093 0.000 2.379 196 F HA 0.632 5.158 4.527 -0.001 0.000 0.332 196 F C -0.021 175.793 175.800 0.024 0.000 1.096 196 F CA -0.719 57.322 58.000 0.069 0.000 1.105 196 F CB 1.780 40.739 39.000 -0.069 0.000 1.189 196 F HN 0.335 nan 8.300 nan 0.000 0.515 197 V N 3.640 123.713 119.914 0.263 0.000 2.789 197 V HA 0.477 4.597 4.120 -0.001 0.000 0.311 197 V C -1.083 175.069 176.094 0.096 0.000 1.073 197 V CA -0.875 61.505 62.300 0.134 0.000 0.921 197 V CB 2.181 34.081 31.823 0.129 0.000 1.009 197 V HN 0.566 nan 8.190 nan 0.000 0.426 198 L N 4.037 125.291 121.223 0.052 0.000 2.322 198 L HA 0.636 4.976 4.340 -0.001 0.000 0.281 198 L C -1.459 175.477 176.870 0.110 0.000 1.014 198 L CA -0.248 54.631 54.840 0.064 0.000 0.815 198 L CB 1.423 43.497 42.059 0.024 0.000 1.247 198 L HN 0.666 nan 8.230 nan 0.000 0.421 199 Y N 6.746 127.045 120.300 -0.002 0.000 2.686 199 Y HA 0.590 5.140 4.550 -0.001 0.000 0.331 199 Y C -2.535 173.358 175.900 -0.011 0.000 0.996 199 Y CA -3.359 54.737 58.100 -0.008 0.000 1.293 199 Y CB 0.730 39.183 38.460 -0.012 0.000 1.092 199 Y HN 0.540 nan 8.280 nan 0.000 0.524 200 P HA 0.177 nan 4.420 nan 0.000 0.271 200 P C -0.855 176.560 177.300 0.191 0.000 1.226 200 P CA 0.393 63.599 63.100 0.178 0.000 0.765 200 P CB 0.978 32.742 31.700 0.107 0.000 0.835 201 Q N 2.680 122.506 119.800 0.044 0.000 2.634 201 Q HA 0.746 5.086 4.340 -0.001 0.000 0.417 201 Q C -0.325 175.656 176.000 -0.031 0.000 0.592 201 Q CA -0.771 55.011 55.803 -0.035 0.000 0.952 201 Q CB 0.136 28.738 28.738 -0.227 0.000 1.171 201 Q HN 0.521 nan 8.270 nan 0.000 0.369 205 V N 2.310 122.181 119.914 -0.072 0.000 2.555 205 V HA 0.278 4.398 4.120 -0.001 0.000 0.286 205 V C 1.182 177.219 176.094 -0.096 0.000 1.044 205 V CA 1.379 63.590 62.300 -0.148 0.000 1.026 205 V CB 0.976 32.634 31.823 -0.275 0.000 0.981 205 V HN 0.910 nan 8.190 nan 0.000 0.480 206 E N 2.997 123.141 120.200 -0.092 0.000 2.228 206 E HA 0.219 4.568 4.350 -0.001 0.000 0.197 206 E C 0.897 177.459 176.600 -0.064 0.000 0.909 206 E CA 0.864 57.226 56.400 -0.062 0.000 0.911 206 E CB 0.444 30.116 29.700 -0.047 0.000 0.887 206 E HN 0.847 nan 8.360 nan 0.000 0.481 207 T N -3.574 110.931 114.554 -0.081 0.000 2.883 207 T HA 0.798 5.147 4.350 -0.001 0.000 0.301 207 T C -0.735 173.901 174.700 -0.107 0.000 1.158 207 T CA -0.273 61.783 62.100 -0.073 0.000 1.007 207 T CB 1.745 70.584 68.868 -0.047 0.000 1.186 207 T HN 1.198 nan 8.240 nan 0.000 0.499 208 A N 1.013 123.780 122.820 -0.089 0.000 2.594 208 A HA 0.752 5.072 4.320 -0.001 0.000 0.296 208 A C -1.403 176.150 177.584 -0.051 0.000 1.061 208 A CA -0.931 51.042 52.037 -0.107 0.000 0.689 208 A CB 1.445 20.360 19.000 -0.141 0.000 1.280 208 A HN 0.878 nan 8.150 nan 0.000 0.406 209 E N 0.086 120.261 120.200 -0.041 0.000 2.288 209 E HA 0.557 4.906 4.350 -0.001 0.000 0.268 209 E C -1.234 175.456 176.600 0.150 0.000 0.885 209 E CA -0.829 55.603 56.400 0.054 0.000 0.767 209 E CB 2.839 32.593 29.700 0.090 0.000 1.220 209 E HN 0.524 nan 8.360 nan 0.000 0.427 210 V N 1.390 121.404 119.914 0.166 0.000 2.834 210 V HA 0.933 5.053 4.120 -0.001 0.000 0.313 210 V C 0.009 176.199 176.094 0.161 0.000 1.060 210 V CA 0.342 62.762 62.300 0.200 0.000 0.989 210 V CB 1.502 33.382 31.823 0.095 0.000 1.041 210 V HN 0.831 nan 8.190 nan 0.000 0.459 211 G N 3.897 112.757 108.800 0.101 0.000 2.427 211 G HA2 0.318 4.278 3.960 -0.001 0.000 0.306 211 G HA3 0.318 4.278 3.960 -0.001 0.000 0.306 211 G C -1.728 173.045 174.900 -0.212 0.000 1.280 211 G CA -0.894 44.007 45.100 -0.331 0.000 0.837 211 G HN 0.649 nan 8.290 nan 0.000 0.482 212 K N 0.402 120.581 120.400 -0.367 0.000 2.281 212 K HA 0.554 4.873 4.320 -0.001 0.000 0.272 212 K C 0.051 176.604 176.600 -0.079 0.000 1.048 212 K CA -0.355 55.844 56.287 -0.146 0.000 0.898 212 K CB 1.745 34.176 32.500 -0.114 0.000 1.128 212 K HN 0.651 nan 8.250 nan 0.000 0.460 213 G N 0.981 109.839 108.800 0.097 0.000 2.400 213 G HA2 0.501 4.461 3.960 -0.001 0.000 0.333 213 G HA3 0.501 4.461 3.960 -0.001 0.000 0.333 213 G C -0.714 174.241 174.900 0.092 0.000 1.143 213 G CA -0.490 44.722 45.100 0.187 0.000 0.914 213 G HN 0.528 nan 8.290 nan 0.000 0.480 214 S N 0.151 115.890 115.700 0.065 0.000 2.537 214 S HA 0.760 5.230 4.470 -0.001 0.000 0.270 214 S C -0.889 173.676 174.600 -0.058 0.000 1.142 214 S CA -0.840 57.358 58.200 -0.003 0.000 0.870 214 S CB 1.467 64.656 63.200 -0.018 0.000 1.112 214 S HN 1.513 nan 8.310 nan 0.000 0.466 215 L N -0.561 120.584 121.223 -0.131 0.000 2.424 215 L HA 0.883 5.222 4.340 -0.001 0.000 0.258 215 L C -1.320 175.364 176.870 -0.311 0.000 0.995 215 L CA -0.862 53.825 54.840 -0.255 0.000 0.821 215 L CB 2.196 44.070 42.059 -0.309 0.000 1.383 215 L HN 0.935 nan 8.230 nan 0.000 0.410 216 K N 2.030 122.197 120.400 -0.389 0.000 2.513 216 K HA 0.480 4.799 4.320 -0.001 0.000 0.251 216 K C -2.170 174.226 176.600 -0.340 0.000 0.939 216 K CA -0.438 55.682 56.287 -0.279 0.000 0.793 216 K CB 1.656 34.066 32.500 -0.149 0.000 1.241 216 K HN 0.716 nan 8.250 nan 0.000 0.431 217 W N 1.652 122.934 121.300 -0.030 0.000 2.512 217 W HA 0.397 5.056 4.660 -0.001 0.000 0.335 217 W C -0.258 176.277 176.519 0.027 0.000 1.088 217 W CA -0.601 56.756 57.345 0.020 0.000 1.236 217 W CB 2.175 31.668 29.460 0.055 0.000 1.307 217 W HN 0.296 nan 8.180 nan 0.000 0.567 218 T N 2.434 117.170 114.554 0.303 0.000 2.833 218 T HA 0.203 4.552 4.350 -0.001 0.000 0.297 218 T C -0.468 174.362 174.700 0.217 0.000 1.015 218 T CA -0.844 61.374 62.100 0.198 0.000 0.963 218 T CB 0.616 69.561 68.868 0.129 0.000 0.955 218 T HN 0.283 nan 8.240 nan 0.000 0.449 219 E N 2.681 122.978 120.200 0.162 0.000 2.413 219 E HA 0.257 4.606 4.350 -0.001 0.000 0.263 219 E C -0.360 176.309 176.600 0.115 0.000 1.015 219 E CA -0.003 56.474 56.400 0.128 0.000 0.916 219 E CB 0.723 30.483 29.700 0.100 0.000 0.947 219 E HN 0.441 nan 8.360 nan 0.000 0.440 220 L N 1.779 123.067 121.223 0.108 0.000 2.333 220 L HA 0.399 4.738 4.340 -0.001 0.000 0.269 220 L C 0.544 177.459 176.870 0.076 0.000 1.010 220 L CA -0.860 54.036 54.840 0.094 0.000 0.818 220 L CB 1.929 44.038 42.059 0.084 0.000 1.306 220 L HN 0.634 nan 8.230 nan 0.000 0.430 221 T N -1.181 113.380 114.554 0.012 0.000 2.927 221 T HA 0.540 4.889 4.350 -0.001 0.000 0.281 221 T C -2.523 172.034 174.700 -0.238 0.000 0.998 221 T CA -1.942 60.093 62.100 -0.108 0.000 1.019 221 T CB 1.626 70.444 68.868 -0.083 0.000 1.061 221 T HN 0.196 nan 8.240 nan 0.000 0.518 225 S N 1.283 117.022 115.700 0.066 0.000 2.386 225 S HA 0.280 4.750 4.470 -0.001 0.000 0.152 225 S C -2.390 172.201 174.600 -0.015 0.000 1.511 225 S CA -1.212 56.914 58.200 -0.122 0.000 1.246 225 S CB 0.822 63.871 63.200 -0.252 0.000 1.338 225 S HN -0.001 nan 8.310 nan 0.000 0.409 226 P HA 0.040 nan 4.420 nan 0.000 0.220 226 P C 0.918 178.350 177.300 0.221 0.000 1.148 226 P CA 0.783 63.983 63.100 0.165 0.000 0.803 226 P CB 0.179 31.945 31.700 0.110 0.000 0.782 227 A N -0.964 121.863 122.820 0.012 0.000 2.303 227 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 227 A C 1.687 179.123 177.584 -0.246 0.000 1.205 227 A CA 0.298 52.324 52.037 -0.019 0.000 0.875 227 A CB -0.182 18.808 19.000 -0.016 0.000 0.910 227 A HN 0.171 nan 8.150 nan 0.000 0.501 228 Q N -1.919 117.645 119.800 -0.392 0.000 2.113 228 Q HA 0.085 4.424 4.340 -0.001 0.000 0.225 228 Q C 1.144 176.741 176.000 -0.671 0.000 0.786 228 Q CA 0.117 55.546 55.803 -0.624 0.000 0.989 228 Q CB -0.070 28.427 28.738 -0.401 0.000 1.174 228 Q HN 0.811 nan 8.270 nan 0.000 0.470 229 Y N 0.009 120.072 120.300 -0.395 0.000 2.193 229 Y HA -0.313 4.236 4.550 -0.001 0.000 0.285 229 Y C 1.932 177.712 175.900 -0.201 0.000 1.166 229 Y CA 1.485 59.448 58.100 -0.228 0.000 1.181 229 Y CB -1.122 37.296 38.460 -0.070 0.000 0.976 229 Y HN 0.232 nan 8.280 nan 0.000 0.520 230 Y N -1.013 118.801 120.300 -0.811 0.000 2.516 230 Y HA 0.143 4.693 4.550 -0.001 0.000 0.291 230 Y C 1.877 177.581 175.900 -0.327 0.000 1.131 230 Y CA 0.143 57.923 58.100 -0.534 0.000 1.281 230 Y CB -0.980 37.097 38.460 -0.640 0.000 1.013 230 Y HN 0.187 nan 8.280 nan 0.000 0.554 231 I N -0.097 120.041 120.570 -0.720 0.000 2.235 231 I HA -0.178 3.991 4.170 -0.001 0.000 0.241 231 I C 2.275 178.203 176.117 -0.315 0.000 1.085 231 I CA 0.859 61.874 61.300 -0.476 0.000 1.378 231 I CB -0.491 37.198 38.000 -0.519 0.000 1.076 231 I HN 0.078 nan 8.210 nan 0.000 0.415 232 V N 1.691 121.455 119.914 -0.250 0.000 2.282 232 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 232 V C 2.110 178.094 176.094 -0.184 0.000 1.057 232 V CA 2.132 64.331 62.300 -0.169 0.000 1.032 232 V CB -0.920 30.796 31.823 -0.179 0.000 0.645 232 V HN 0.465 nan 8.190 nan 0.000 0.447 233 N N -0.184 118.442 118.700 -0.124 0.000 2.270 233 N HA -0.075 4.664 4.740 -0.001 0.000 0.181 233 N C 2.077 177.538 175.510 -0.082 0.000 1.016 233 N CA 1.410 54.432 53.050 -0.045 0.000 0.870 233 N CB -0.369 38.150 38.487 0.053 0.000 0.979 233 N HN 0.399 nan 8.380 nan 0.000 0.431 234 S N 1.202 116.814 115.700 -0.147 0.000 2.348 234 S HA 0.009 4.478 4.470 -0.001 0.000 0.221 234 S C 2.067 176.514 174.600 -0.254 0.000 1.033 234 S CA 0.734 58.821 58.200 -0.187 0.000 1.010 234 S CB -0.307 62.622 63.200 -0.452 0.000 0.891 234 S HN 0.238 nan 8.310 nan 0.000 0.442 235 L N 1.068 122.034 121.223 -0.429 0.000 2.083 235 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 235 L C 2.680 179.171 176.870 -0.631 0.000 1.083 235 L CA 1.119 55.604 54.840 -0.592 0.000 0.752 235 L CB -0.602 40.855 42.059 -1.004 0.000 0.899 235 L HN 0.326 nan 8.230 nan 0.000 0.433 236 A N -0.291 122.216 122.820 -0.521 0.000 2.067 236 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 236 A C 2.446 180.008 177.584 -0.036 0.000 1.158 236 A CA 1.595 53.498 52.037 -0.223 0.000 0.661 236 A CB -0.481 18.521 19.000 0.002 0.000 0.801 236 A HN 0.511 nan 8.150 nan 0.000 0.452 237 S N -0.654 115.031 115.700 -0.025 0.000 2.527 237 S HA 0.190 4.660 4.470 -0.001 0.000 0.222 237 S C 0.536 175.195 174.600 0.097 0.000 0.985 237 S CA -0.159 58.075 58.200 0.056 0.000 0.921 237 S CB -0.530 62.720 63.200 0.084 0.000 0.772 237 S HN 0.360 nan 8.310 nan 0.000 0.529 238 L N 3.130 124.420 121.223 0.111 0.000 2.342 238 L HA 0.393 4.732 4.340 -0.001 0.000 0.285 238 L C -2.529 174.480 176.870 0.232 0.000 1.095 238 L CA -2.154 52.809 54.840 0.206 0.000 0.843 238 L CB 0.221 42.454 42.059 0.291 0.000 1.201 238 L HN 0.037 nan 8.230 nan 0.000 0.445 239 P HA 0.059 nan 4.420 nan 0.000 0.268 239 P C -0.245 177.173 177.300 0.198 0.000 1.204 239 P CA 0.137 63.327 63.100 0.150 0.000 0.768 239 P CB 0.541 32.312 31.700 0.118 0.000 0.842 240 I N 3.901 124.515 120.570 0.073 0.000 2.256 240 I HA 0.102 4.272 4.170 -0.001 0.000 0.294 240 I C 1.437 177.607 176.117 0.089 0.000 1.127 240 I CA 0.006 61.304 61.300 -0.004 0.000 1.247 240 I CB 0.080 37.894 38.000 -0.308 0.000 1.460 240 I HN 0.294 nan 8.210 nan 0.000 0.511 241 K N 4.284 124.792 120.400 0.180 0.000 2.116 241 K HA 0.088 4.408 4.320 -0.001 0.000 0.203 241 K C 0.862 177.528 176.600 0.110 0.000 1.052 241 K CA 0.714 57.077 56.287 0.126 0.000 0.952 241 K CB 0.271 32.849 32.500 0.129 0.000 0.729 241 K HN 0.428 nan 8.250 nan 0.000 0.446 242 R N 0.353 120.944 120.500 0.151 0.000 2.561 242 R HA 0.178 4.517 4.340 -0.001 0.000 0.266 242 R C -1.793 174.613 176.300 0.176 0.000 1.091 242 R CA -0.380 55.797 56.100 0.129 0.000 0.927 242 R CB 1.721 32.086 30.300 0.108 0.000 1.240 242 R HN -0.189 nan 8.270 nan 0.000 0.449 243 V N 4.269 124.266 119.914 0.139 0.000 2.389 243 V HA 0.131 4.250 4.120 -0.001 0.000 0.264 243 V C 1.310 177.485 176.094 0.135 0.000 1.049 243 V CA 0.410 62.809 62.300 0.164 0.000 0.932 243 V CB 0.976 32.877 31.823 0.129 0.000 1.011 243 V HN 1.023 nan 8.190 nan 0.000 0.475 244 T N 1.178 115.819 114.554 0.145 0.000 3.037 244 T HA 0.157 4.507 4.350 -0.001 0.000 0.251 244 T C 0.435 175.192 174.700 0.096 0.000 1.079 244 T CA 0.167 62.330 62.100 0.106 0.000 1.067 244 T CB 0.302 69.225 68.868 0.092 0.000 0.948 244 T HN 0.571 nan 8.240 nan 0.000 0.496 245 Q N -0.103 119.764 119.800 0.112 0.000 2.353 245 Q HA 0.611 4.950 4.340 -0.001 0.000 0.275 245 Q C -2.368 173.715 176.000 0.139 0.000 1.029 245 Q CA -0.931 54.940 55.803 0.112 0.000 0.848 245 Q CB 2.125 30.919 28.738 0.094 0.000 1.390 245 Q HN 0.324 nan 8.270 nan 0.000 0.401 246 A N 2.661 125.580 122.820 0.164 0.000 2.547 246 A HA 0.622 4.942 4.320 -0.001 0.000 0.279 246 A C -1.385 176.360 177.584 0.268 0.000 1.088 246 A CA -0.255 51.918 52.037 0.227 0.000 0.796 246 A CB 0.827 20.023 19.000 0.326 0.000 1.308 246 A HN 0.807 nan 8.150 nan 0.000 0.415 247 V N 0.196 120.134 119.914 0.041 0.000 2.925 247 V HA 0.914 5.033 4.120 -0.001 0.000 0.311 247 V C -1.310 174.525 176.094 -0.432 0.000 1.104 247 V CA -0.968 61.282 62.300 -0.083 0.000 0.954 247 V CB 1.773 33.614 31.823 0.030 0.000 1.022 247 V HN 1.152 nan 8.190 nan 0.000 0.427 248 L N 5.516 126.416 121.223 -0.539 0.000 2.342 248 L HA 0.864 5.204 4.340 -0.001 0.000 0.276 248 L C -0.445 176.223 176.870 -0.337 0.000 0.997 248 L CA -0.298 54.179 54.840 -0.605 0.000 0.838 248 L CB 1.518 42.981 42.059 -0.994 0.000 1.224 248 L HN 1.032 nan 8.230 nan 0.000 0.416 249 V N 0.873 120.614 119.914 -0.288 0.000 2.769 249 V HA 0.919 5.038 4.120 -0.001 0.000 0.312 249 V C -0.701 175.282 176.094 -0.186 0.000 1.061 249 V CA -0.532 61.602 62.300 -0.276 0.000 0.931 249 V CB 1.719 33.252 31.823 -0.483 0.000 1.010 249 V HN 0.720 nan 8.190 nan 0.000 0.433 250 E N 1.120 121.228 120.200 -0.153 0.000 2.343 250 E HA 0.892 5.241 4.350 -0.001 0.000 0.270 250 E C 0.049 176.595 176.600 -0.090 0.000 0.895 250 E CA 0.256 56.601 56.400 -0.092 0.000 0.767 250 E CB 1.815 31.481 29.700 -0.056 0.000 1.248 250 E HN 2.141 nan 8.360 nan 0.000 0.440 251 G N 1.852 110.619 108.800 -0.054 0.000 2.600 251 G HA2 0.335 4.295 3.960 -0.001 0.000 0.103 251 G HA3 0.335 4.295 3.960 -0.001 0.000 0.103 251 G C -0.870 174.016 174.900 -0.025 0.000 1.090 251 G CA 0.047 45.120 45.100 -0.045 0.000 1.090 251 G HN 0.859 nan 8.290 nan 0.000 0.500 252 R N -0.895 119.589 120.500 -0.026 0.000 2.781 252 R HA 0.852 5.192 4.340 -0.001 0.000 0.269 252 R C -1.188 175.089 176.300 -0.039 0.000 1.025 252 R CA -0.313 55.769 56.100 -0.030 0.000 0.914 252 R CB 1.538 31.819 30.300 -0.032 0.000 1.236 252 R HN 1.649 nan 8.270 nan 0.000 0.465 253 A N 1.433 124.209 122.820 -0.074 0.000 2.393 253 A HA 0.716 5.035 4.320 -0.001 0.000 0.306 253 A C -0.933 176.600 177.584 -0.086 0.000 1.050 253 A CA -0.954 51.027 52.037 -0.093 0.000 0.724 253 A CB 1.253 20.144 19.000 -0.181 0.000 1.248 253 A HN 0.637 nan 8.150 nan 0.000 0.424 254 I N 3.300 123.835 120.570 -0.058 0.000 2.521 254 I HA 0.284 4.454 4.170 -0.001 0.000 0.277 254 I C -1.105 174.996 176.117 -0.027 0.000 1.054 254 I CA -0.008 61.268 61.300 -0.041 0.000 1.117 254 I CB 1.136 39.120 38.000 -0.027 0.000 1.217 254 I HN 0.453 nan 8.210 nan 0.000 0.469 255 L N 5.626 126.834 121.223 -0.025 0.000 2.322 255 L HA 0.572 4.912 4.340 -0.001 0.000 0.281 255 L C 0.191 177.084 176.870 0.039 0.000 1.014 255 L CA -0.797 54.053 54.840 0.017 0.000 0.815 255 L CB 1.623 43.684 42.059 0.004 0.000 1.247 255 L HN 0.485 nan 8.230 nan 0.000 0.421 256 R N 2.528 123.065 120.500 0.061 0.000 2.308 256 R HA 0.447 4.787 4.340 -0.001 0.000 0.325 256 R C 0.246 176.543 176.300 -0.005 0.000 1.161 256 R CA -0.312 55.794 56.100 0.010 0.000 1.022 256 R CB 0.937 31.235 30.300 -0.003 0.000 1.091 256 R HN 0.759 nan 8.270 nan 0.000 0.497 260 A N 1.238 123.876 122.820 -0.302 0.000 2.498 260 A HA 0.675 4.995 4.320 -0.001 0.000 0.239 260 A C 0.657 178.167 177.584 -0.125 0.000 1.068 260 A CA 0.565 52.426 52.037 -0.294 0.000 0.766 260 A CB 0.050 18.734 19.000 -0.526 0.000 1.003 260 A HN 0.943 nan 8.150 nan 0.000 0.497 261 R N 0.787 121.251 120.500 -0.060 0.000 2.707 261 R HA 0.612 4.952 4.340 -0.001 0.000 0.272 261 R C -1.682 174.619 176.300 0.002 0.000 1.011 261 R CA -0.935 55.152 56.100 -0.021 0.000 0.893 261 R CB 0.962 31.258 30.300 -0.007 0.000 1.233 261 R HN 0.297 nan 8.270 nan 0.000 0.464 262 V N 3.412 123.334 119.914 0.013 0.000 2.572 262 V HA 0.184 4.304 4.120 -0.001 0.000 0.291 262 V C 0.775 176.889 176.094 0.034 0.000 1.039 262 V CA -0.140 62.180 62.300 0.033 0.000 1.055 262 V CB 0.414 32.257 31.823 0.034 0.000 0.969 262 V HN 0.667 nan 8.190 nan 0.000 0.482 263 I N 1.837 122.425 120.570 0.029 0.000 2.562 263 I HA 0.847 5.016 4.170 -0.001 0.000 0.301 263 I C -0.255 175.951 176.117 0.148 0.000 1.003 263 I CA -0.523 60.789 61.300 0.021 0.000 1.127 263 I CB 1.980 39.865 38.000 -0.191 0.000 1.304 263 I HN 0.573 nan 8.210 nan 0.000 0.446 264 E N 0.000 120.376 120.200 0.293 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 264 E CA 0.000 56.588 56.400 0.313 0.000 0.976 264 E CB 0.000 29.789 29.700 0.148 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440