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 2qag_1_C DATA FIRST_RESID 15 DATA SEQUENCE ANLPNQVYRK SVKXGFEFTL MVVGESGLGK STLINSLFLT DLYSPEYPGP DATA SEQUENCE SXXXXXTVQV EQSKVLXXXX XXQLLLTIVD TPXXXXXXXX XXXWQPVIDY DATA SEQUENCE IDSKFEDYLN AESRXNRRQM PDNXVQCCLY FIAPXGHGLK PLDIEFMKRL DATA SEQUENCE HEKVNIIPLI AKADTLTPEE CQQFKKQIMK EIQEHKIKIY EFPXXXXXXX DATA SEQUENCE XXXXXXXXXX LPLAVVGXXX XXXXXXXXXX GRQYPWGVAE VXXGEHCDFT DATA SEQUENCE ILRNMLIRTH MQDLKDVTNN VHYENYRSRK LA 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.584 177.584 0.000 0.000 1.274 15 A CA 0.000 52.037 52.037 0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 0.000 0.000 0.831 16 N N -0.390 118.310 118.700 0.000 0.000 2.752 16 N HA 0.709 5.450 4.740 0.001 0.000 0.268 16 N C -0.507 175.003 175.510 0.000 0.000 1.190 16 N CA 0.347 53.397 53.050 0.000 0.000 0.897 16 N CB 0.863 39.350 38.487 0.000 0.000 1.515 16 N HN 2.102 nan 8.380 nan 0.000 0.567 17 L N 0.297 121.521 121.223 0.000 0.000 3.393 17 L HA 0.598 4.938 4.340 0.001 0.000 0.319 17 L C -0.034 176.837 176.870 0.001 0.000 1.309 17 L CA 0.168 55.008 54.840 0.001 0.000 0.962 17 L CB -0.183 41.877 42.059 0.001 0.000 1.391 17 L HN 0.684 nan 8.230 nan 0.000 0.607 18 P HA -0.006 nan 4.420 nan 0.000 0.212 18 P C 0.873 178.174 177.300 0.001 0.000 1.180 18 P CA 1.583 64.683 63.100 0.001 0.000 0.902 18 P CB -0.153 31.547 31.700 0.000 0.000 0.778 19 N N -1.185 117.515 118.700 0.001 0.000 2.727 19 N HA -0.206 4.535 4.740 0.001 0.000 0.249 19 N C 1.000 176.510 175.510 0.001 0.000 1.048 19 N CA 1.699 54.750 53.050 0.001 0.000 0.714 19 N CB -2.650 35.838 38.487 0.001 0.000 0.959 19 N HN 0.788 nan 8.380 nan 0.000 0.544 20 Q N -1.466 118.334 119.800 0.001 0.000 2.360 20 Q HA 0.704 5.045 4.340 0.001 0.000 0.202 20 Q C 3.018 179.019 176.000 0.000 0.000 0.915 20 Q CA 1.754 57.557 55.803 0.001 0.000 0.943 20 Q CB -0.857 27.881 28.738 0.001 0.000 1.064 20 Q HN 2.244 nan 8.270 nan 0.000 0.511 21 V N -0.706 119.208 119.914 0.000 0.000 2.250 21 V HA -0.253 3.867 4.120 0.001 0.000 0.250 21 V C 2.659 178.754 176.094 0.000 0.000 1.060 21 V CA 3.426 65.726 62.300 0.000 0.000 1.030 21 V CB -1.920 29.903 31.823 0.000 0.000 0.643 21 V HN 0.957 nan 8.190 nan 0.000 0.445 22 Y N -0.028 120.273 120.300 0.001 0.000 2.483 22 Y HA 0.078 4.628 4.550 0.001 0.000 0.291 22 Y C 2.722 178.622 175.900 0.001 0.000 1.143 22 Y CA 3.572 61.672 58.100 0.001 0.000 1.289 22 Y CB -0.991 37.470 38.460 0.001 0.000 0.983 22 Y HN 0.718 nan 8.280 nan 0.000 0.556 23 R N -0.034 120.467 120.500 0.001 0.000 2.225 23 R HA 0.236 4.576 4.340 0.001 0.000 0.194 23 R C 2.269 178.569 176.300 0.000 0.000 0.957 23 R CA 1.199 57.300 56.100 0.001 0.000 1.042 23 R CB -1.369 28.932 30.300 0.001 0.000 1.004 23 R HN 0.788 nan 8.270 nan 0.000 0.509 24 K N 0.823 121.223 120.400 -0.000 0.000 2.589 24 K HA 0.126 4.446 4.320 0.001 0.000 0.195 24 K C 2.314 178.914 176.600 -0.001 0.000 1.040 24 K CA 1.913 58.200 56.287 -0.001 0.000 0.950 24 K CB -1.357 31.142 32.500 -0.001 0.000 0.781 24 K HN 0.770 nan 8.250 nan 0.000 0.486 25 S N 0.204 115.904 115.700 -0.000 0.000 2.404 25 S HA 0.414 4.884 4.470 0.001 0.000 0.223 25 S C 2.529 177.129 174.600 -0.000 0.000 1.040 25 S CA 1.144 59.344 58.200 -0.000 0.000 0.957 25 S CB -0.552 62.648 63.200 0.001 0.000 0.826 25 S HN 0.747 nan 8.310 nan 0.000 0.491 26 V N 0.513 120.427 119.914 -0.000 0.000 2.221 26 V HA 0.311 4.432 4.120 0.001 0.000 0.242 26 V C 1.632 177.725 176.094 -0.001 0.000 1.041 26 V CA 3.414 65.714 62.300 -0.000 0.000 0.995 26 V CB -1.916 29.907 31.823 0.000 0.000 0.635 26 V HN 1.382 nan 8.190 nan 0.000 0.448 30 F N -1.468 118.484 119.950 0.002 0.000 2.622 30 F HA 1.053 5.580 4.527 0.001 0.000 0.318 30 F C -0.211 175.597 175.800 0.012 0.000 1.135 30 F CA 0.552 58.556 58.000 0.007 0.000 1.015 30 F CB 1.092 40.097 39.000 0.008 0.000 1.275 30 F HN 2.102 nan 8.300 nan 0.000 0.457 31 E N 0.129 120.340 120.200 0.017 0.000 2.431 31 E HA 1.035 5.386 4.350 0.001 0.000 0.287 31 E C -1.248 175.368 176.600 0.025 0.000 1.032 31 E CA -0.317 56.096 56.400 0.021 0.000 0.839 31 E CB 0.535 30.243 29.700 0.013 0.000 1.218 31 E HN 2.765 nan 8.360 nan 0.000 0.424 32 F N 0.120 120.090 119.950 0.034 0.000 2.662 32 F HA 0.730 5.257 4.527 0.001 0.000 0.319 32 F C -0.414 175.416 175.800 0.049 0.000 1.079 32 F CA -0.269 57.757 58.000 0.042 0.000 1.062 32 F CB 1.169 40.204 39.000 0.057 0.000 1.299 32 F HN 0.853 nan 8.300 nan 0.000 0.487 33 T N 5.466 120.041 114.554 0.036 0.000 2.928 33 T HA 0.730 5.080 4.350 0.001 0.000 0.296 33 T C -1.385 173.326 174.700 0.017 0.000 1.000 33 T CA -0.537 61.581 62.100 0.030 0.000 0.989 33 T CB 1.504 70.384 68.868 0.020 0.000 1.005 33 T HN 1.767 nan 8.240 nan 0.000 0.442 34 L N 4.934 126.165 121.223 0.013 0.000 2.620 34 L HA 0.593 4.933 4.340 0.001 0.000 0.261 34 L C -1.664 175.194 176.870 -0.021 0.000 0.978 34 L CA -0.542 54.294 54.840 -0.006 0.000 0.897 34 L CB 1.274 43.328 42.059 -0.010 0.000 1.207 34 L HN 0.825 nan 8.230 nan 0.000 0.425 35 M N 5.207 124.794 119.600 -0.022 0.000 2.336 35 M HA 0.669 5.149 4.480 0.001 0.000 0.342 35 M C -1.582 174.702 176.300 -0.027 0.000 1.128 35 M CA -0.510 54.778 55.300 -0.020 0.000 1.016 35 M CB 1.842 34.434 32.600 -0.013 0.000 1.665 35 M HN 0.453 nan 8.290 nan 0.000 0.445 36 V N 5.362 125.261 119.914 -0.025 0.000 2.540 36 V HA 0.609 4.729 4.120 0.001 0.000 0.302 36 V C -0.388 175.694 176.094 -0.019 0.000 1.035 36 V CA -0.744 61.540 62.300 -0.027 0.000 0.873 36 V CB 1.593 33.395 31.823 -0.034 0.000 0.992 36 V HN 0.767 nan 8.190 nan 0.000 0.428 37 V N 2.059 121.963 119.914 -0.016 0.000 3.096 37 V HA 1.093 5.213 4.120 0.001 0.000 0.319 37 V C 0.536 176.624 176.094 -0.010 0.000 1.103 37 V CA -0.222 62.071 62.300 -0.012 0.000 1.016 37 V CB 1.696 33.514 31.823 -0.010 0.000 1.090 37 V HN 1.193 nan 8.190 nan 0.000 0.449 38 G N -0.306 108.491 108.800 -0.006 0.000 2.368 38 G HA2 0.592 4.553 3.960 0.001 0.000 0.293 38 G HA3 0.592 4.553 3.960 0.001 0.000 0.293 38 G C -1.200 173.701 174.900 0.001 0.000 1.467 38 G CA 0.049 45.147 45.100 -0.003 0.000 0.804 38 G HN 0.994 nan 8.290 nan 0.000 0.535 39 E N -0.228 119.975 120.200 0.004 0.000 2.130 39 E HA 0.572 4.922 4.350 0.001 0.000 0.284 39 E C 0.398 177.005 176.600 0.010 0.000 1.018 39 E CA -0.256 56.148 56.400 0.008 0.000 0.817 39 E CB 0.884 30.590 29.700 0.009 0.000 1.078 39 E HN 1.366 nan 8.360 nan 0.000 0.396 40 S N 1.727 117.435 115.700 0.014 0.000 3.940 40 S HA 0.432 4.902 4.470 0.001 0.000 0.210 40 S C 1.206 175.819 174.600 0.022 0.000 1.419 40 S CA -0.114 58.097 58.200 0.017 0.000 0.912 40 S CB 0.679 63.891 63.200 0.020 0.000 1.489 40 S HN 0.793 nan 8.310 nan 0.000 0.469 41 G N 0.783 109.595 108.800 0.020 0.000 2.762 41 G HA2 0.422 4.382 3.960 0.001 0.000 0.209 41 G HA3 0.422 4.382 3.960 0.001 0.000 0.209 41 G C 0.336 175.249 174.900 0.022 0.000 1.134 41 G CA 0.413 45.526 45.100 0.021 0.000 0.781 41 G HN 1.017 nan 8.290 nan 0.000 0.528 42 L N -0.930 120.305 121.223 0.019 0.000 2.435 42 L HA 0.742 5.082 4.340 0.001 0.000 0.259 42 L C 0.990 177.868 176.870 0.014 0.000 1.563 42 L CA -0.024 54.828 54.840 0.020 0.000 0.789 42 L CB -0.079 41.994 42.059 0.023 0.000 0.989 42 L HN 1.133 nan 8.230 nan 0.000 0.522 43 G N -0.091 108.716 108.800 0.011 0.000 2.134 43 G HA2 -0.213 3.747 3.960 0.001 0.000 0.209 43 G HA3 -0.213 3.747 3.960 0.001 0.000 0.209 43 G C 0.939 175.837 174.900 -0.003 0.000 0.993 43 G CA 0.482 45.586 45.100 0.006 0.000 0.669 43 G HN 0.745 nan 8.290 nan 0.000 0.519 44 K N 0.430 120.828 120.400 -0.003 0.000 2.057 44 K HA 0.032 4.352 4.320 0.001 0.000 0.207 44 K C 2.554 179.148 176.600 -0.012 0.000 1.049 44 K CA 1.670 57.949 56.287 -0.013 0.000 0.931 44 K CB -0.178 32.315 32.500 -0.010 0.000 0.714 44 K HN 0.297 nan 8.250 nan 0.000 0.440 45 S N 0.077 115.778 115.700 0.003 0.000 2.436 45 S HA -0.106 4.364 4.470 0.001 0.000 0.228 45 S C 1.964 176.576 174.600 0.020 0.000 1.014 45 S CA 1.292 59.501 58.200 0.013 0.000 0.950 45 S CB -0.149 63.065 63.200 0.023 0.000 0.784 45 S HN 0.462 nan 8.310 nan 0.000 0.504 46 T N 1.703 116.265 114.554 0.013 0.000 2.684 46 T HA -0.088 4.263 4.350 0.001 0.000 0.267 46 T C 1.660 176.358 174.700 -0.002 0.000 1.036 46 T CA 1.126 63.232 62.100 0.010 0.000 1.148 46 T CB -0.325 68.545 68.868 0.003 0.000 0.863 46 T HN 0.219 nan 8.240 nan 0.000 0.436 47 L N 0.107 121.318 121.223 -0.021 0.000 2.240 47 L HA 0.338 4.679 4.340 0.001 0.000 0.211 47 L C 2.263 179.079 176.870 -0.090 0.000 1.106 47 L CA 0.936 55.747 54.840 -0.049 0.000 0.793 47 L CB -0.372 41.654 42.059 -0.055 0.000 0.927 47 L HN 0.380 nan 8.230 nan 0.000 0.446 48 I N -0.274 120.253 120.570 -0.070 0.000 2.127 48 I HA -0.343 3.827 4.170 0.001 0.000 0.241 48 I C 1.864 177.996 176.117 0.024 0.000 1.075 48 I CA 1.532 62.788 61.300 -0.072 0.000 1.334 48 I CB -0.396 37.603 38.000 -0.001 0.000 1.040 48 I HN 0.364 nan 8.210 nan 0.000 0.405 49 N N -0.556 118.184 118.700 0.066 0.000 2.395 49 N HA -0.026 4.715 4.740 0.001 0.000 0.175 49 N C 1.918 177.494 175.510 0.109 0.000 1.029 49 N CA 0.764 53.886 53.050 0.121 0.000 0.897 49 N CB 0.309 38.855 38.487 0.098 0.000 0.991 49 N HN 0.164 nan 8.380 nan 0.000 0.441 50 S N 1.053 116.786 115.700 0.056 0.000 2.387 50 S HA 0.077 4.548 4.470 0.001 0.000 0.221 50 S C 1.787 176.409 174.600 0.037 0.000 1.041 50 S CA -0.120 58.105 58.200 0.042 0.000 0.959 50 S CB -0.143 63.063 63.200 0.010 0.000 0.843 50 S HN 0.090 nan 8.310 nan 0.000 0.488 51 L N 1.116 122.331 121.223 -0.014 0.000 2.064 51 L HA -0.087 4.253 4.340 0.001 0.000 0.216 51 L C 1.384 178.299 176.870 0.074 0.000 1.077 51 L CA 2.042 56.852 54.840 -0.050 0.000 0.766 51 L CB -1.212 40.729 42.059 -0.197 0.000 0.890 51 L HN 0.319 nan 8.230 nan 0.000 0.435 52 F N -0.748 119.203 119.950 0.002 0.000 2.765 52 F HA 0.246 4.773 4.527 0.000 0.000 0.302 52 F C 1.390 177.191 175.800 0.002 0.000 1.111 52 F CA -0.636 57.366 58.000 0.003 0.000 1.359 52 F CB -0.138 38.865 39.000 0.006 0.000 1.097 52 F HN -0.049 nan 8.300 nan 0.000 0.577 53 L N 0.931 122.263 121.223 0.181 0.000 3.678 53 L HA -0.298 4.042 4.340 0.001 0.000 0.425 53 L C -0.043 176.873 176.870 0.078 0.000 1.240 53 L CA 0.737 55.636 54.840 0.097 0.000 0.876 53 L CB -2.080 40.023 42.059 0.073 0.000 1.766 53 L HN 0.240 nan 8.230 nan 0.000 0.917 54 T N -1.160 113.455 114.554 0.101 0.000 2.821 54 T HA 0.472 4.822 4.350 0.001 0.000 0.306 54 T C -1.438 173.310 174.700 0.079 0.000 1.313 54 T CA -0.585 61.558 62.100 0.071 0.000 1.012 54 T CB 2.002 70.896 68.868 0.043 0.000 1.298 54 T HN 0.104 nan 8.240 nan 0.000 0.502 55 D N 2.539 122.973 120.400 0.058 0.000 2.454 55 D HA 0.530 5.170 4.640 0.001 0.000 0.247 55 D C -0.663 175.687 176.300 0.084 0.000 1.129 55 D CA -0.289 53.750 54.000 0.065 0.000 0.877 55 D CB 0.625 41.448 40.800 0.038 0.000 1.082 55 D HN 0.377 nan 8.370 nan 0.000 0.537 56 L N 0.048 121.341 121.223 0.117 0.000 2.342 56 L HA 0.701 5.041 4.340 0.001 0.000 0.271 56 L C -0.457 176.547 176.870 0.224 0.000 1.008 56 L CA -1.514 53.426 54.840 0.166 0.000 0.818 56 L CB 0.817 42.954 42.059 0.130 0.000 1.296 56 L HN 0.302 nan 8.230 nan 0.000 0.427 57 Y N 0.707 121.026 120.300 0.031 0.000 2.496 57 Y HA 0.639 5.189 4.550 0.001 0.000 0.331 57 Y C 0.695 176.619 175.900 0.040 0.000 1.140 57 Y CA -0.446 57.674 58.100 0.033 0.000 1.166 57 Y CB 1.784 40.261 38.460 0.028 0.000 1.249 57 Y HN 1.071 nan 8.280 nan 0.000 0.479 58 S N 0.646 116.202 115.700 -0.240 0.000 4.044 58 S HA -0.127 4.343 4.470 0.001 0.000 0.371 58 S C -2.387 172.095 174.600 -0.196 0.000 0.977 58 S CA 0.181 58.158 58.200 -0.371 0.000 1.092 58 S CB -2.512 60.123 63.200 -0.943 0.000 0.845 58 S HN 0.912 nan 8.310 nan 0.000 0.496 59 P HA 0.413 nan 4.420 nan 0.000 0.258 59 P C 0.154 177.435 177.300 -0.031 0.000 1.174 59 P CA 0.793 63.864 63.100 -0.048 0.000 0.899 59 P CB 0.268 31.962 31.700 -0.011 0.000 1.163 60 E N 0.666 120.868 120.200 0.003 0.000 3.037 60 E HA 0.275 4.625 4.350 0.001 0.000 0.220 60 E C -1.739 174.921 176.600 0.100 0.000 1.142 60 E CA -0.976 55.438 56.400 0.023 0.000 0.888 60 E CB -0.483 29.232 29.700 0.025 0.000 1.329 60 E HN 0.105 nan 8.360 nan 0.000 0.409 61 Y N 2.803 123.082 120.300 -0.036 0.000 2.361 61 Y HA 0.786 5.336 4.550 0.001 0.000 0.328 61 Y C -2.974 172.911 175.900 -0.026 0.000 1.044 61 Y CA -2.129 55.954 58.100 -0.027 0.000 1.085 61 Y CB 1.267 39.710 38.460 -0.029 0.000 1.194 61 Y HN 0.203 nan 8.280 nan 0.000 0.438 62 P HA 0.762 nan 4.420 nan 0.000 0.294 62 P C -0.651 176.582 177.300 -0.111 0.000 1.323 62 P CA -0.545 62.389 63.100 -0.275 0.000 1.015 62 P CB 2.542 34.176 31.700 -0.110 0.000 1.392 63 G N 0.461 109.183 108.800 -0.130 0.000 2.462 63 G HA2 0.575 4.535 3.960 0.001 0.000 0.319 63 G HA3 0.575 4.535 3.960 0.001 0.000 0.319 63 G C -2.511 172.374 174.900 -0.025 0.000 1.171 63 G CA -1.331 43.753 45.100 -0.027 0.000 0.920 63 G HN 0.333 nan 8.290 nan 0.000 0.499 64 P HA 0.258 nan 4.420 nan 0.000 0.273 64 P C -0.407 176.886 177.300 -0.011 0.000 1.428 64 P CA -0.112 62.986 63.100 -0.004 0.000 0.995 64 P CB 0.634 32.337 31.700 0.005 0.000 1.286 72 V N 0.205 120.089 119.914 -0.050 0.000 2.444 72 V HA 1.047 5.167 4.120 0.001 0.000 0.294 72 V C -0.257 175.817 176.094 -0.034 0.000 1.022 72 V CA -0.093 62.174 62.300 -0.054 0.000 0.850 72 V CB 1.040 32.822 31.823 -0.069 0.000 0.992 72 V HN 1.778 nan 8.190 nan 0.000 0.426 73 Q N 3.539 123.322 119.800 -0.028 0.000 2.309 73 Q HA 0.816 5.156 4.340 0.001 0.000 0.254 73 Q C -1.094 174.903 176.000 -0.005 0.000 0.938 73 Q CA 0.110 55.905 55.803 -0.013 0.000 0.789 73 Q CB 1.109 29.840 28.738 -0.011 0.000 1.313 73 Q HN 2.669 nan 8.270 nan 0.000 0.438 74 V N 0.053 119.972 119.914 0.008 0.000 2.427 74 V HA 0.971 5.091 4.120 0.001 0.000 0.286 74 V C 0.259 176.374 176.094 0.036 0.000 1.034 74 V CA -0.279 62.032 62.300 0.020 0.000 0.893 74 V CB 0.946 32.786 31.823 0.029 0.000 0.982 74 V HN 1.185 nan 8.190 nan 0.000 0.452 75 E N 3.011 123.229 120.200 0.029 0.000 2.283 75 E HA 0.710 5.061 4.350 0.001 0.000 0.278 75 E C -0.086 176.534 176.600 0.033 0.000 1.027 75 E CA 0.034 56.456 56.400 0.036 0.000 0.843 75 E CB 1.089 30.803 29.700 0.023 0.000 1.062 75 E HN 2.041 nan 8.360 nan 0.000 0.401 76 Q N -0.335 119.486 119.800 0.035 0.000 2.375 76 Q HA 0.760 5.100 4.340 0.001 0.000 0.271 76 Q C 0.033 176.020 176.000 -0.022 0.000 1.074 76 Q CA -0.302 55.500 55.803 -0.001 0.000 0.808 76 Q CB 1.612 30.338 28.738 -0.020 0.000 1.327 76 Q HN 1.677 nan 8.270 nan 0.000 0.441 77 S N 0.505 116.186 115.700 -0.032 0.000 2.461 77 S HA 0.734 5.205 4.470 0.001 0.000 0.322 77 S C 0.316 174.875 174.600 -0.070 0.000 1.063 77 S CA 0.127 58.295 58.200 -0.052 0.000 1.120 77 S CB -0.072 63.110 63.200 -0.031 0.000 0.968 77 S HN 1.257 nan 8.310 nan 0.000 0.467 78 K N 0.767 121.098 120.400 -0.115 0.000 2.267 78 K HA 1.034 5.355 4.320 0.001 0.000 0.236 78 K C -0.089 176.449 176.600 -0.103 0.000 1.030 78 K CA -0.029 56.193 56.287 -0.108 0.000 0.930 78 K CB 0.238 32.658 32.500 -0.135 0.000 1.182 78 K HN 1.952 nan 8.250 nan 0.000 0.474 79 V N -2.122 117.743 119.914 -0.082 0.000 3.141 79 V HA 0.953 5.074 4.120 0.001 0.000 0.312 79 V C -0.009 176.053 176.094 -0.054 0.000 1.157 79 V CA -0.293 61.972 62.300 -0.059 0.000 1.041 79 V CB 1.176 32.974 31.823 -0.041 0.000 1.071 79 V HN 1.848 nan 8.190 nan 0.000 0.441 88 L N 0.653 121.853 121.223 -0.039 0.000 2.334 88 L HA 0.999 5.340 4.340 0.001 0.000 0.277 88 L C 1.381 178.235 176.870 -0.027 0.000 1.075 88 L CA -0.283 54.544 54.840 -0.022 0.000 0.804 88 L CB 0.370 42.425 42.059 -0.008 0.000 1.174 88 L HN 2.298 nan 8.230 nan 0.000 0.438 89 L N 3.240 124.459 121.223 -0.007 0.000 2.574 89 L HA 0.619 4.960 4.340 0.001 0.000 0.281 89 L C 0.740 177.629 176.870 0.033 0.000 1.212 89 L CA 0.509 55.353 54.840 0.006 0.000 1.082 89 L CB -1.433 40.633 42.059 0.011 0.000 1.362 89 L HN 2.048 nan 8.230 nan 0.000 0.451 90 L N 3.219 124.469 121.223 0.044 0.000 2.312 90 L HA 0.782 5.123 4.340 0.001 0.000 0.287 90 L C 1.010 177.963 176.870 0.140 0.000 1.091 90 L CA 0.065 54.992 54.840 0.144 0.000 0.846 90 L CB -0.770 41.464 42.059 0.292 0.000 1.219 90 L HN 1.224 nan 8.230 nan 0.000 0.439 91 T N 1.834 116.447 114.554 0.100 0.000 2.779 91 T HA 0.701 5.051 4.350 0.001 0.000 0.296 91 T C 0.245 174.995 174.700 0.084 0.000 0.938 91 T CA 0.421 62.569 62.100 0.079 0.000 1.119 91 T CB -0.067 68.827 68.868 0.044 0.000 0.891 91 T HN 2.149 nan 8.240 nan 0.000 0.526 92 I N 2.199 122.820 120.570 0.085 0.000 2.336 92 I HA 0.846 5.017 4.170 0.001 0.000 0.292 92 I C 0.452 176.581 176.117 0.020 0.000 0.991 92 I CA -1.454 59.867 61.300 0.035 0.000 1.227 92 I CB 0.164 38.178 38.000 0.024 0.000 1.366 92 I HN 1.091 nan 8.210 nan 0.000 0.466 93 V N 3.179 123.096 119.914 0.005 0.000 2.509 93 V HA 0.773 4.893 4.120 0.001 0.000 0.284 93 V C 0.034 176.122 176.094 -0.011 0.000 1.047 93 V CA 0.080 62.378 62.300 -0.004 0.000 0.952 93 V CB 0.867 32.686 31.823 -0.006 0.000 0.988 93 V HN 1.514 nan 8.190 nan 0.000 0.469 94 D N 2.810 123.202 120.400 -0.014 0.000 2.613 94 D HA 0.831 5.471 4.640 0.001 0.000 0.230 94 D C -0.323 175.964 176.300 -0.021 0.000 1.365 94 D CA 0.391 54.381 54.000 -0.017 0.000 0.976 94 D CB 1.099 41.890 40.800 -0.015 0.000 1.415 94 D HN 1.529 nan 8.370 nan 0.000 0.589 95 T N -0.063 114.479 114.554 -0.021 0.000 2.812 95 T HA 1.006 5.356 4.350 0.001 0.000 0.282 95 T C -1.709 172.979 174.700 -0.020 0.000 0.990 95 T CA -0.586 61.499 62.100 -0.026 0.000 0.960 95 T CB 1.428 70.281 68.868 -0.026 0.000 0.948 95 T HN 0.822 nan 8.240 nan 0.000 0.438 109 Q N 1.367 121.164 119.800 -0.005 0.000 2.119 109 Q HA 0.043 4.384 4.340 0.001 0.000 0.201 109 Q C 0.389 176.385 176.000 -0.006 0.000 0.972 109 Q CA 2.451 58.251 55.803 -0.005 0.000 0.847 109 Q CB -2.018 26.717 28.738 -0.004 0.000 0.903 109 Q HN 0.612 nan 8.270 nan 0.000 0.433 110 P HA 0.051 nan 4.420 nan 0.000 0.216 110 P C 1.655 178.949 177.300 -0.009 0.000 1.156 110 P CA 1.665 64.760 63.100 -0.008 0.000 0.855 110 P CB -0.254 31.440 31.700 -0.010 0.000 0.786 111 V N 0.802 120.711 119.914 -0.009 0.000 2.626 111 V HA -0.185 3.935 4.120 0.001 0.000 0.252 111 V C 2.957 179.047 176.094 -0.007 0.000 1.067 111 V CA 3.087 65.382 62.300 -0.009 0.000 1.081 111 V CB -1.803 30.014 31.823 -0.009 0.000 0.686 111 V HN 0.052 nan 8.190 nan 0.000 0.468 112 I N 0.629 121.195 120.570 -0.006 0.000 2.179 112 I HA -0.090 4.080 4.170 0.001 0.000 0.242 112 I C 2.260 178.374 176.117 -0.005 0.000 1.088 112 I CA 3.140 64.437 61.300 -0.005 0.000 1.357 112 I CB -1.521 36.476 38.000 -0.004 0.000 1.051 112 I HN 0.637 nan 8.210 nan 0.000 0.409 113 D N -1.688 118.708 120.400 -0.006 0.000 2.360 113 D HA 0.238 4.879 4.640 0.001 0.000 0.210 113 D C 1.999 178.295 176.300 -0.006 0.000 1.047 113 D CA 1.160 55.157 54.000 -0.005 0.000 0.854 113 D CB -0.958 39.839 40.800 -0.005 0.000 0.936 113 D HN 1.111 nan 8.370 nan 0.000 0.514 114 Y N -0.454 119.842 120.300 -0.007 0.000 2.263 114 Y HA 0.268 4.819 4.550 0.001 0.000 0.292 114 Y C 2.945 178.841 175.900 -0.006 0.000 1.130 114 Y CA 2.094 60.190 58.100 -0.008 0.000 1.179 114 Y CB -0.546 37.909 38.460 -0.009 0.000 0.998 114 Y HN 0.614 nan 8.280 nan 0.000 0.532 115 I N -0.115 120.452 120.570 -0.005 0.000 3.526 115 I HA 0.186 4.357 4.170 0.001 0.000 0.294 115 I C 1.862 177.977 176.117 -0.003 0.000 1.229 115 I CA 1.741 63.039 61.300 -0.004 0.000 1.408 115 I CB -1.460 36.538 38.000 -0.004 0.000 1.127 115 I HN 0.553 nan 8.210 nan 0.000 0.439 116 D N 0.504 120.902 120.400 -0.003 0.000 2.144 116 D HA 0.009 4.649 4.640 0.001 0.000 0.200 116 D C 2.201 178.500 176.300 -0.003 0.000 0.978 116 D CA 1.767 55.765 54.000 -0.003 0.000 0.833 116 D CB -0.537 40.261 40.800 -0.003 0.000 0.961 116 D HN 0.861 nan 8.370 nan 0.000 0.470 117 S N -0.548 115.150 115.700 -0.003 0.000 2.528 117 S HA 0.343 4.814 4.470 0.001 0.000 0.219 117 S C 2.226 176.825 174.600 -0.003 0.000 0.985 117 S CA 1.474 59.672 58.200 -0.003 0.000 0.914 117 S CB -0.374 62.824 63.200 -0.004 0.000 0.776 117 S HN 0.776 nan 8.310 nan 0.000 0.526 118 K N 0.148 120.546 120.400 -0.003 0.000 1.991 118 K HA 0.089 4.409 4.320 0.001 0.000 0.212 118 K C 2.244 178.843 176.600 -0.001 0.000 1.049 118 K CA 2.154 58.440 56.287 -0.002 0.000 0.932 118 K CB -2.107 30.392 32.500 -0.001 0.000 0.717 118 K HN 1.020 nan 8.250 nan 0.000 0.441 119 F N 1.173 121.122 119.950 -0.001 0.000 2.293 119 F HA 0.317 4.844 4.527 0.001 0.000 0.297 119 F C 2.800 178.599 175.800 -0.001 0.000 1.089 119 F CA 1.783 59.783 58.000 -0.001 0.000 1.377 119 F CB -1.180 37.820 39.000 -0.001 0.000 1.051 119 F HN 0.603 nan 8.300 nan 0.000 0.511 120 E N 0.782 120.981 120.200 -0.001 0.000 2.371 120 E HA 0.069 4.419 4.350 0.001 0.000 0.194 120 E C 1.552 178.152 176.600 -0.001 0.000 1.012 120 E CA 1.458 57.857 56.400 -0.001 0.000 0.860 120 E CB -1.974 27.725 29.700 -0.001 0.000 0.811 120 E HN 0.785 nan 8.360 nan 0.000 0.502 121 D N -1.588 118.811 120.400 -0.001 0.000 2.097 121 D HA -0.034 4.607 4.640 0.001 0.000 0.195 121 D C 2.054 178.353 176.300 -0.000 0.000 0.989 121 D CA 2.678 56.677 54.000 -0.001 0.000 0.827 121 D CB -0.849 39.951 40.800 -0.001 0.000 0.966 121 D HN 0.898 nan 8.370 nan 0.000 0.456 122 Y N -1.168 119.132 120.300 -0.000 0.000 2.522 122 Y HA 0.549 5.099 4.550 0.001 0.000 0.277 122 Y C 2.907 178.807 175.900 0.000 0.000 1.104 122 Y CA 1.177 59.277 58.100 0.000 0.000 1.260 122 Y CB -0.324 38.137 38.460 0.001 0.000 1.151 122 Y HN 0.664 nan 8.280 nan 0.000 0.539 123 L N 0.904 122.127 121.223 0.000 0.000 2.610 123 L HA 0.147 4.487 4.340 0.001 0.000 0.232 123 L C 1.791 178.661 176.870 -0.000 0.000 1.149 123 L CA 1.840 56.680 54.840 0.000 0.000 0.872 123 L CB -2.657 39.403 42.059 0.000 0.000 0.992 123 L HN 0.848 nan 8.230 nan 0.000 0.447 124 N N -0.190 118.510 118.700 -0.000 0.000 2.354 124 N HA 0.163 4.903 4.740 0.001 0.000 0.179 124 N C 2.235 177.745 175.510 -0.000 0.000 1.021 124 N CA 1.677 54.727 53.050 -0.000 0.000 0.887 124 N CB -0.261 38.226 38.487 -0.001 0.000 0.974 124 N HN 0.879 nan 8.380 nan 0.000 0.437 125 A N -0.015 122.805 122.820 -0.000 0.000 2.066 125 A HA 0.237 4.557 4.320 0.001 0.000 0.218 125 A C 2.297 179.882 177.584 0.000 0.000 1.157 125 A CA 1.966 54.003 52.037 0.000 0.000 0.670 125 A CB -0.796 18.204 19.000 0.000 0.000 0.804 125 A HN 0.739 nan 8.150 nan 0.000 0.453 126 E N -0.513 119.687 120.200 0.000 0.000 2.072 126 E HA -0.051 4.299 4.350 0.001 0.000 0.191 126 E C 2.234 178.834 176.600 0.000 0.000 0.985 126 E CA 1.857 58.258 56.400 0.000 0.000 0.801 126 E CB -1.317 28.383 29.700 0.000 0.000 0.750 126 E HN 0.897 nan 8.360 nan 0.000 0.452 127 S N 0.073 115.773 115.700 0.000 0.000 2.489 127 S HA 0.324 4.795 4.470 0.001 0.000 0.228 127 S C 1.904 176.503 174.600 -0.000 0.000 0.995 127 S CA 1.072 59.272 58.200 -0.000 0.000 0.934 127 S CB -0.763 62.437 63.200 -0.000 0.000 0.771 127 S HN 0.859 nan 8.310 nan 0.000 0.522 131 R N 0.127 120.627 120.500 0.000 0.000 2.574 131 R HA 0.903 5.243 4.340 0.001 0.000 0.288 131 R C -0.281 176.020 176.300 0.000 0.000 1.004 131 R CA -0.259 55.841 56.100 0.000 0.000 0.895 131 R CB 0.601 30.901 30.300 0.000 0.000 1.191 131 R HN 0.509 nan 8.270 nan 0.000 0.444 132 R N 1.000 121.500 120.500 0.000 0.000 2.937 132 R HA 0.608 4.948 4.340 0.001 0.000 0.264 132 R C 0.835 177.135 176.300 0.000 0.000 1.334 132 R CA 0.770 56.870 56.100 0.000 0.000 1.516 132 R CB -0.527 29.773 30.300 -0.000 0.000 1.187 132 R HN 2.607 nan 8.270 nan 0.000 0.609 133 Q N 0.903 120.704 119.800 0.001 0.000 2.451 133 Q HA -0.110 4.230 4.340 0.001 0.000 0.292 133 Q C 0.011 176.011 176.000 0.001 0.000 1.390 133 Q CA 1.563 57.367 55.803 0.001 0.000 0.753 133 Q CB -2.722 26.016 28.738 0.001 0.000 1.128 133 Q HN 0.955 nan 8.270 nan 0.000 0.402 134 M N 0.744 120.345 119.600 0.001 0.000 2.336 134 M HA 0.844 5.325 4.480 0.001 0.000 0.342 134 M C -2.088 174.213 176.300 0.002 0.000 1.128 134 M CA -1.782 53.519 55.300 0.001 0.000 1.016 134 M CB 1.648 34.248 32.600 0.001 0.000 1.665 134 M HN 0.463 nan 8.290 nan 0.000 0.445 135 P HA 0.682 nan 4.420 nan 0.000 0.292 135 P C -2.049 175.253 177.300 0.003 0.000 1.313 135 P CA -0.540 62.562 63.100 0.003 0.000 0.965 135 P CB 1.585 33.288 31.700 0.004 0.000 1.303 136 D N -2.132 118.271 120.400 0.004 0.000 2.493 136 D HA 0.474 5.114 4.640 0.001 0.000 0.239 136 D C 0.350 176.653 176.300 0.006 0.000 1.049 136 D CA -0.649 53.355 54.000 0.006 0.000 1.008 136 D CB -0.199 40.606 40.800 0.009 0.000 1.398 136 D HN 0.468 nan 8.370 nan 0.000 0.513 140 Q N 2.355 122.157 119.800 0.005 0.000 2.394 140 Q HA 0.781 5.121 4.340 0.001 0.000 0.259 140 Q C -0.208 175.791 176.000 -0.001 0.000 1.021 140 Q CA -0.087 55.717 55.803 0.002 0.000 0.805 140 Q CB 1.599 30.338 28.738 0.001 0.000 1.226 140 Q HN 2.652 nan 8.270 nan 0.000 0.476 141 C N -0.957 118.341 119.300 -0.004 0.000 2.848 141 C HA 0.911 5.371 4.460 0.001 0.000 0.317 141 C C 0.344 175.327 174.990 -0.012 0.000 1.260 141 C CA -1.145 57.868 59.018 -0.007 0.000 1.656 141 C CB 1.288 29.023 27.740 -0.008 0.000 2.174 141 C HN 0.988 nan 8.230 nan 0.000 0.479 142 C N 2.295 121.587 119.300 -0.014 0.000 2.435 142 C HA 0.677 5.137 4.460 0.001 0.000 0.375 142 C C 0.639 175.614 174.990 -0.025 0.000 1.281 142 C CA 0.048 59.055 59.018 -0.018 0.000 1.963 142 C CB -0.509 27.223 27.740 -0.014 0.000 2.490 142 C HN 1.194 nan 8.230 nan 0.000 0.557 143 L N 5.835 127.038 121.223 -0.034 0.000 2.268 143 L HA 0.748 5.089 4.340 0.001 0.000 0.289 143 L C 0.095 176.947 176.870 -0.030 0.000 1.064 143 L CA -0.274 54.543 54.840 -0.038 0.000 0.824 143 L CB -0.948 41.077 42.059 -0.058 0.000 1.202 143 L HN 1.042 nan 8.230 nan 0.000 0.433 144 Y N 1.433 121.719 120.300 -0.023 0.000 2.377 144 Y HA 0.778 5.328 4.550 0.001 0.000 0.339 144 Y C 0.109 176.000 175.900 -0.015 0.000 1.011 144 Y CA -1.475 56.615 58.100 -0.017 0.000 1.093 144 Y CB 0.474 38.926 38.460 -0.013 0.000 1.201 144 Y HN 1.772 nan 8.280 nan 0.000 0.455 145 F N 1.205 121.148 119.950 -0.013 0.000 2.385 145 F HA 0.842 5.369 4.527 0.001 0.000 0.336 145 F C 0.014 175.811 175.800 -0.004 0.000 1.100 145 F CA -1.085 56.910 58.000 -0.008 0.000 1.116 145 F CB 0.153 39.149 39.000 -0.007 0.000 1.166 145 F HN 1.789 nan 8.300 nan 0.000 0.511 146 I N 1.197 121.766 120.570 -0.002 0.000 2.649 146 I HA 0.870 5.040 4.170 0.001 0.000 0.289 146 I C -0.438 175.682 176.117 0.004 0.000 1.222 146 I CA -0.896 60.405 61.300 0.002 0.000 1.046 146 I CB 0.930 38.931 38.000 0.001 0.000 1.272 146 I HN 2.362 nan 8.210 nan 0.000 0.425 147 A N 6.304 129.128 122.820 0.007 0.000 2.611 147 A HA 0.933 5.253 4.320 0.001 0.000 0.282 147 A C -2.844 174.748 177.584 0.013 0.000 1.114 147 A CA -0.769 51.274 52.037 0.010 0.000 0.800 147 A CB 0.611 19.617 19.000 0.011 0.000 1.325 147 A HN 1.010 nan 8.150 nan 0.000 0.411 151 H N -0.660 118.415 119.070 0.007 0.000 2.998 151 H HA 0.691 5.247 4.556 0.001 0.000 0.223 151 H C 1.325 176.656 175.328 0.005 0.000 0.906 151 H CA 1.147 57.199 56.048 0.006 0.000 1.014 151 H CB 0.600 30.366 29.762 0.005 0.000 1.389 151 H HN 0.755 nan 8.280 nan 0.000 0.467 152 G N -1.079 107.724 108.800 0.005 0.000 2.887 152 G HA2 0.666 4.626 3.960 0.001 0.000 0.277 152 G HA3 0.666 4.626 3.960 0.001 0.000 0.277 152 G C -0.274 174.628 174.900 0.004 0.000 1.346 152 G CA 0.149 45.252 45.100 0.004 0.000 1.058 152 G HN 1.170 nan 8.290 nan 0.000 0.535 153 L N -1.057 120.167 121.223 0.003 0.000 2.307 153 L HA 0.922 5.263 4.340 0.001 0.000 0.282 153 L C 0.772 177.644 176.870 0.002 0.000 1.051 153 L CA -0.709 54.132 54.840 0.002 0.000 0.804 153 L CB -0.355 41.705 42.059 0.002 0.000 1.197 153 L HN 1.154 nan 8.230 nan 0.000 0.431 154 K N 3.431 123.833 120.400 0.002 0.000 2.312 154 K HA 0.567 4.888 4.320 0.001 0.000 0.287 154 K C -1.582 175.019 176.600 0.002 0.000 1.062 154 K CA -0.991 55.297 56.287 0.003 0.000 0.934 154 K CB -0.078 32.424 32.500 0.003 0.000 1.027 154 K HN 0.797 nan 8.250 nan 0.000 0.478 155 P HA -0.201 nan 4.420 nan 0.000 0.216 155 P C 1.656 178.957 177.300 0.001 0.000 1.154 155 P CA 2.025 65.126 63.100 0.001 0.000 0.865 155 P CB 0.077 31.778 31.700 0.002 0.000 0.789 156 L N -1.494 119.730 121.223 0.001 0.000 2.341 156 L HA 0.074 4.414 4.340 0.001 0.000 0.214 156 L C 2.349 179.219 176.870 -0.000 0.000 1.115 156 L CA 2.314 57.154 54.840 0.001 0.000 0.820 156 L CB -2.326 39.734 42.059 0.001 0.000 0.944 156 L HN 0.127 nan 8.230 nan 0.000 0.452 157 D N 0.122 120.523 120.400 0.000 0.000 2.106 157 D HA -0.100 4.540 4.640 0.001 0.000 0.191 157 D C 2.299 178.598 176.300 -0.001 0.000 0.997 157 D CA 3.520 57.520 54.000 -0.000 0.000 0.834 157 D CB -0.772 40.028 40.800 0.000 0.000 0.956 157 D HN 1.076 nan 8.370 nan 0.000 0.448 158 I N 1.003 121.573 120.570 -0.000 0.000 2.118 158 I HA 0.180 4.350 4.170 0.001 0.000 0.241 158 I C 2.808 178.925 176.117 -0.001 0.000 1.070 158 I CA 3.417 64.717 61.300 -0.000 0.000 1.327 158 I CB -1.765 36.235 38.000 0.000 0.000 1.034 158 I HN 0.684 nan 8.210 nan 0.000 0.405 159 E N -0.274 119.926 120.200 -0.001 0.000 2.072 159 E HA -0.023 4.327 4.350 0.001 0.000 0.190 159 E C 2.559 179.158 176.600 -0.002 0.000 0.982 159 E CA 2.243 58.642 56.400 -0.001 0.000 0.803 159 E CB -1.589 28.111 29.700 -0.001 0.000 0.755 159 E HN 1.647 nan 8.360 nan 0.000 0.453 160 F N 1.239 121.188 119.950 -0.002 0.000 2.065 160 F HA -0.134 4.394 4.527 0.001 0.000 0.298 160 F C 2.854 178.652 175.800 -0.003 0.000 1.112 160 F CA 2.541 60.539 58.000 -0.003 0.000 1.212 160 F CB -1.097 37.901 39.000 -0.003 0.000 0.975 160 F HN 0.325 nan 8.300 nan 0.000 0.476 161 M N 0.709 120.307 119.600 -0.003 0.000 2.067 161 M HA -0.120 4.360 4.480 0.001 0.000 0.260 161 M C 2.651 178.949 176.300 -0.003 0.000 1.069 161 M CA 2.404 57.702 55.300 -0.004 0.000 1.117 161 M CB -1.147 31.451 32.600 -0.003 0.000 1.334 161 M HN 0.493 nan 8.290 nan 0.000 0.407 162 K N 0.974 121.372 120.400 -0.002 0.000 2.001 162 K HA -0.191 4.129 4.320 0.001 0.000 0.214 162 K C 2.288 178.887 176.600 -0.002 0.000 1.050 162 K CA 2.752 59.038 56.287 -0.002 0.000 0.934 162 K CB -1.922 30.577 32.500 -0.002 0.000 0.718 162 K HN 0.540 nan 8.250 nan 0.000 0.443 163 R N -0.079 120.420 120.500 -0.002 0.000 2.073 163 R HA 0.248 4.589 4.340 0.001 0.000 0.234 163 R C 2.993 179.291 176.300 -0.003 0.000 1.134 163 R CA 2.265 58.364 56.100 -0.002 0.000 0.952 163 R CB -1.887 28.411 30.300 -0.002 0.000 0.850 163 R HN 1.100 nan 8.270 nan 0.000 0.433 164 L N 0.171 121.392 121.223 -0.003 0.000 2.549 164 L HA 0.086 4.427 4.340 0.001 0.000 0.230 164 L C 2.615 179.483 176.870 -0.004 0.000 1.162 164 L CA 2.810 57.648 54.840 -0.004 0.000 0.834 164 L CB -2.776 39.280 42.059 -0.005 0.000 0.947 164 L HN 0.989 nan 8.230 nan 0.000 0.452 165 H N -1.121 117.947 119.070 -0.003 0.000 2.319 165 H HA -0.054 4.502 4.556 0.001 0.000 0.297 165 H C 2.425 177.751 175.328 -0.003 0.000 1.097 165 H CA 3.309 59.355 56.048 -0.003 0.000 1.285 165 H CB -0.702 29.059 29.762 -0.002 0.000 1.368 165 H HN 0.827 nan 8.280 nan 0.000 0.495 166 E N 0.550 120.749 120.200 -0.002 0.000 2.106 166 E HA 0.013 4.363 4.350 0.001 0.000 0.192 166 E C 2.312 178.911 176.600 -0.002 0.000 0.984 166 E CA 2.279 58.678 56.400 -0.002 0.000 0.806 166 E CB -0.859 28.840 29.700 -0.002 0.000 0.750 166 E HN 1.013 nan 8.360 nan 0.000 0.458 167 K N -0.553 119.845 120.400 -0.003 0.000 2.352 167 K HA 0.689 5.009 4.320 0.001 0.000 0.194 167 K C 1.205 177.804 176.600 -0.003 0.000 1.038 167 K CA 0.857 57.143 56.287 -0.002 0.000 1.023 167 K CB -0.509 31.989 32.500 -0.003 0.000 0.840 167 K HN 1.042 nan 8.250 nan 0.000 0.519 168 V N -1.060 118.852 119.914 -0.003 0.000 3.165 168 V HA 0.701 4.821 4.120 0.001 0.000 0.307 168 V C 0.062 176.154 176.094 -0.003 0.000 1.281 168 V CA -0.685 61.614 62.300 -0.003 0.000 1.056 168 V CB 0.733 32.554 31.823 -0.004 0.000 1.178 168 V HN 0.496 nan 8.190 nan 0.000 0.475 169 N N -0.481 118.217 118.700 -0.004 0.000 2.458 169 N HA 0.688 5.428 4.740 0.001 0.000 0.270 169 N C -0.371 175.135 175.510 -0.007 0.000 1.102 169 N CA 0.318 53.365 53.050 -0.004 0.000 0.967 169 N CB 0.822 39.307 38.487 -0.004 0.000 1.078 169 N HN 2.170 nan 8.380 nan 0.000 0.471 170 I N 0.539 121.105 120.570 -0.007 0.000 2.301 170 I HA 0.746 4.916 4.170 0.001 0.000 0.292 170 I C 0.780 176.892 176.117 -0.009 0.000 1.046 170 I CA -1.077 60.218 61.300 -0.008 0.000 1.282 170 I CB -0.256 37.739 38.000 -0.007 0.000 1.409 170 I HN 1.101 nan 8.210 nan 0.000 0.484 171 I N 6.384 126.947 120.570 -0.013 0.000 2.321 171 I HA 0.877 5.047 4.170 0.001 0.000 0.291 171 I C -2.517 173.591 176.117 -0.015 0.000 0.998 171 I CA -2.508 58.784 61.300 -0.014 0.000 1.227 171 I CB 1.130 39.119 38.000 -0.018 0.000 1.368 171 I HN 0.659 nan 8.210 nan 0.000 0.466 172 P HA 0.811 nan 4.420 nan 0.000 0.303 172 P C -0.442 176.851 177.300 -0.012 0.000 1.350 172 P CA -0.188 62.906 63.100 -0.011 0.000 0.880 172 P CB 1.607 33.302 31.700 -0.008 0.000 1.018 173 L N 3.069 124.284 121.223 -0.013 0.000 2.267 173 L HA 0.888 5.229 4.340 0.001 0.000 0.264 173 L C -0.282 176.584 176.870 -0.006 0.000 1.021 173 L CA -1.066 53.767 54.840 -0.011 0.000 0.861 173 L CB 0.172 42.221 42.059 -0.016 0.000 1.443 173 L HN 0.200 nan 8.230 nan 0.000 0.475 174 I N 0.595 121.163 120.570 -0.003 0.000 2.439 174 I HA 0.762 4.932 4.170 0.001 0.000 0.285 174 I C 0.434 176.554 176.117 0.005 0.000 1.021 174 I CA -1.500 59.801 61.300 0.002 0.000 1.091 174 I CB 0.768 38.772 38.000 0.006 0.000 1.242 174 I HN 0.927 nan 8.210 nan 0.000 0.439 175 A N 4.524 127.348 122.820 0.007 0.000 2.269 175 A HA 0.731 5.052 4.320 0.001 0.000 0.319 175 A C 0.610 178.205 177.584 0.019 0.000 1.110 175 A CA -0.571 51.470 52.037 0.008 0.000 0.847 175 A CB 0.515 19.518 19.000 0.006 0.000 1.161 175 A HN 0.729 nan 8.150 nan 0.000 0.497 176 K N -1.278 119.134 120.400 0.020 0.000 3.035 176 K HA -0.217 4.104 4.320 0.001 0.000 0.262 176 K C 0.568 177.196 176.600 0.047 0.000 1.024 176 K CA 0.693 57.001 56.287 0.036 0.000 0.748 176 K CB -1.788 30.740 32.500 0.046 0.000 1.247 176 K HN 1.012 nan 8.250 nan 0.000 0.482 177 A N 1.152 123.991 122.820 0.033 0.000 2.579 177 A HA 0.016 4.337 4.320 0.001 0.000 0.273 177 A C 1.206 178.819 177.584 0.048 0.000 1.363 177 A CA 0.179 52.238 52.037 0.037 0.000 0.953 177 A CB -0.103 18.911 19.000 0.022 0.000 1.034 177 A HN 0.425 nan 8.150 nan 0.000 0.536 178 D N -1.459 118.980 120.400 0.065 0.000 2.355 178 D HA -0.105 4.535 4.640 0.001 0.000 0.218 178 D C 1.403 177.801 176.300 0.164 0.000 1.004 178 D CA 0.966 55.038 54.000 0.120 0.000 0.880 178 D CB -0.546 40.330 40.800 0.127 0.000 0.911 178 D HN 0.241 nan 8.370 nan 0.000 0.528 179 T N 0.075 114.700 114.554 0.118 0.000 2.699 179 T HA -0.105 4.246 4.350 0.001 0.000 0.268 179 T C 0.661 175.414 174.700 0.089 0.000 1.036 179 T CA 0.686 62.847 62.100 0.102 0.000 1.147 179 T CB -0.040 68.869 68.868 0.068 0.000 0.862 179 T HN 0.021 nan 8.240 nan 0.000 0.446 180 L N 2.875 124.143 121.223 0.076 0.000 2.313 180 L HA 0.360 4.700 4.340 0.001 0.000 0.283 180 L C 0.429 177.336 176.870 0.062 0.000 1.013 180 L CA -0.292 54.582 54.840 0.057 0.000 0.816 180 L CB 1.318 43.401 42.059 0.040 0.000 1.236 180 L HN 0.312 nan 8.230 nan 0.000 0.419 181 T N 2.573 117.159 114.554 0.053 0.000 2.903 181 T HA 0.036 4.386 4.350 0.001 0.000 0.299 181 T C -1.972 172.748 174.700 0.033 0.000 1.041 181 T CA -0.630 61.495 62.100 0.042 0.000 1.138 181 T CB 0.147 69.031 68.868 0.027 0.000 1.040 181 T HN 0.439 nan 8.240 nan 0.000 0.524 182 P HA 0.206 nan 4.420 nan 0.000 0.245 182 P C 1.585 178.897 177.300 0.019 0.000 1.199 182 P CA 0.719 63.834 63.100 0.025 0.000 0.807 182 P CB -0.042 31.674 31.700 0.026 0.000 1.002 183 E N 0.872 121.082 120.200 0.017 0.000 2.077 183 E HA -0.226 4.124 4.350 0.001 0.000 0.193 183 E C 2.083 178.690 176.600 0.011 0.000 0.989 183 E CA 2.026 58.434 56.400 0.012 0.000 0.800 183 E CB -1.844 27.862 29.700 0.010 0.000 0.746 183 E HN 0.407 nan 8.360 nan 0.000 0.452 184 E N -0.372 119.836 120.200 0.013 0.000 2.072 184 E HA 0.006 4.356 4.350 0.001 0.000 0.191 184 E C 2.509 179.118 176.600 0.015 0.000 0.985 184 E CA 1.630 58.038 56.400 0.013 0.000 0.801 184 E CB -1.708 28.001 29.700 0.014 0.000 0.750 184 E HN 1.145 nan 8.360 nan 0.000 0.452 185 C N 1.042 120.353 119.300 0.019 0.000 2.398 185 C HA 0.026 4.486 4.460 0.001 0.000 0.282 185 C C 3.197 178.194 174.990 0.013 0.000 1.275 185 C CA 3.608 62.637 59.018 0.017 0.000 1.797 185 C CB -1.568 26.184 27.740 0.020 0.000 1.991 185 C HN 0.722 nan 8.230 nan 0.000 0.505 186 Q N -1.150 118.656 119.800 0.011 0.000 2.133 186 Q HA -0.124 4.217 4.340 0.001 0.000 0.208 186 Q C 2.202 178.206 176.000 0.007 0.000 0.991 186 Q CA 4.224 60.032 55.803 0.009 0.000 0.867 186 Q CB -1.446 27.296 28.738 0.008 0.000 0.911 186 Q HN 1.168 nan 8.270 nan 0.000 0.417 187 Q N -1.533 118.271 119.800 0.008 0.000 2.046 187 Q HA 0.090 4.430 4.340 0.001 0.000 0.200 187 Q C 2.440 178.444 176.000 0.007 0.000 0.975 187 Q CA 2.829 58.636 55.803 0.007 0.000 0.836 187 Q CB -1.550 27.192 28.738 0.007 0.000 0.896 187 Q HN 1.415 nan 8.270 nan 0.000 0.428 188 F N 1.374 121.329 119.950 0.008 0.000 2.171 188 F HA 0.125 4.652 4.527 0.001 0.000 0.300 188 F C 2.910 178.714 175.800 0.006 0.000 1.090 188 F CA 3.091 61.096 58.000 0.007 0.000 1.293 188 F CB -1.561 37.445 39.000 0.009 0.000 1.013 188 F HN 0.675 nan 8.300 nan 0.000 0.486 189 K N 0.411 120.815 120.400 0.006 0.000 2.009 189 K HA -0.132 4.188 4.320 0.001 0.000 0.210 189 K C 2.329 178.931 176.600 0.004 0.000 1.049 189 K CA 2.829 59.119 56.287 0.005 0.000 0.929 189 K CB -1.724 30.779 32.500 0.005 0.000 0.714 189 K HN 0.847 nan 8.250 nan 0.000 0.440 190 K N -0.282 120.120 120.400 0.004 0.000 2.062 190 K HA 0.057 4.377 4.320 0.001 0.000 0.205 190 K C 2.671 179.273 176.600 0.003 0.000 1.051 190 K CA 1.903 58.192 56.287 0.003 0.000 0.941 190 K CB -1.314 31.188 32.500 0.003 0.000 0.719 190 K HN 0.783 nan 8.250 nan 0.000 0.440 191 Q N 0.687 120.489 119.800 0.003 0.000 2.187 191 Q HA 0.192 4.532 4.340 0.001 0.000 0.199 191 Q C 2.297 178.298 176.000 0.002 0.000 0.957 191 Q CA 1.524 57.328 55.803 0.003 0.000 0.857 191 Q CB -0.692 28.048 28.738 0.003 0.000 0.929 191 Q HN 0.951 nan 8.270 nan 0.000 0.453 192 I N -2.287 118.284 120.570 0.003 0.000 2.233 192 I HA -0.028 4.143 4.170 0.001 0.000 0.243 192 I C 2.582 178.700 176.117 0.001 0.000 1.093 192 I CA 1.900 63.201 61.300 0.002 0.000 1.380 192 I CB -0.396 37.605 38.000 0.002 0.000 1.067 192 I HN 0.294 nan 8.210 nan 0.000 0.413 193 M N 2.129 121.730 119.600 0.001 0.000 2.159 193 M HA -0.069 4.412 4.480 0.001 0.000 0.263 193 M C 2.425 178.726 176.300 0.001 0.000 1.063 193 M CA 2.815 58.115 55.300 0.001 0.000 1.110 193 M CB -0.637 31.964 32.600 0.001 0.000 1.374 193 M HN 0.272 nan 8.290 nan 0.000 0.411 194 K N 0.276 120.677 120.400 0.001 0.000 2.097 194 K HA -0.057 4.263 4.320 0.001 0.000 0.206 194 K C 1.993 178.594 176.600 0.001 0.000 1.049 194 K CA 2.333 58.621 56.287 0.001 0.000 0.933 194 K CB -2.160 30.341 32.500 0.001 0.000 0.717 194 K HN 0.747 nan 8.250 nan 0.000 0.442 195 E N 1.171 121.371 120.200 0.001 0.000 2.058 195 E HA -0.109 4.241 4.350 0.001 0.000 0.194 195 E C 2.065 178.665 176.600 0.000 0.000 0.997 195 E CA 1.924 58.325 56.400 0.001 0.000 0.801 195 E CB -0.842 28.859 29.700 0.001 0.000 0.746 195 E HN 1.000 nan 8.360 nan 0.000 0.450 196 I N -2.589 117.981 120.570 0.000 0.000 2.716 196 I HA 0.186 4.356 4.170 0.001 0.000 0.259 196 I C 2.887 179.004 176.117 -0.000 0.000 1.172 196 I CA 1.419 62.719 61.300 -0.000 0.000 1.478 196 I CB -0.501 37.499 38.000 -0.001 0.000 1.104 196 I HN 0.287 nan 8.210 nan 0.000 0.439 197 Q N 1.718 121.518 119.800 -0.000 0.000 2.181 197 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 197 Q C 2.143 178.143 176.000 0.000 0.000 0.980 197 Q CA 2.562 58.365 55.803 0.000 0.000 0.862 197 Q CB -1.451 27.287 28.738 0.000 0.000 0.905 197 Q HN 0.807 nan 8.270 nan 0.000 0.429 198 E N -0.876 119.324 120.200 0.000 0.000 2.075 198 E HA 0.025 4.375 4.350 0.001 0.000 0.190 198 E C 2.009 178.609 176.600 0.000 0.000 0.969 198 E CA 1.486 57.886 56.400 0.000 0.000 0.815 198 E CB -1.207 28.493 29.700 0.000 0.000 0.776 198 E HN 1.182 nan 8.360 nan 0.000 0.457 199 H N -1.036 118.034 119.070 -0.000 0.000 2.547 199 H HA 0.586 5.143 4.556 0.001 0.000 0.266 199 H C 1.793 177.121 175.328 -0.000 0.000 0.988 199 H CA 1.674 57.722 56.048 -0.000 0.000 1.147 199 H CB -1.107 28.655 29.762 -0.000 0.000 1.365 199 H HN 1.084 nan 8.280 nan 0.000 0.589 200 K N -1.366 119.034 120.400 -0.000 0.000 3.419 200 K HA 0.081 4.402 4.320 0.001 0.000 0.272 200 K C 0.467 177.066 176.600 -0.001 0.000 0.973 200 K CA 1.365 57.652 56.287 -0.001 0.000 0.749 200 K CB -3.400 29.100 32.500 -0.000 0.000 1.403 200 K HN 2.103 nan 8.250 nan 0.000 0.456 201 I N -0.514 120.056 120.570 -0.001 0.000 2.440 201 I HA 0.899 5.070 4.170 0.001 0.000 0.294 201 I C 0.912 177.028 176.117 -0.002 0.000 0.995 201 I CA -0.460 60.839 61.300 -0.001 0.000 1.306 201 I CB 0.631 38.630 38.000 -0.002 0.000 1.407 201 I HN 1.399 nan 8.210 nan 0.000 0.501 202 K N 3.655 124.054 120.400 -0.002 0.000 2.154 202 K HA 0.916 5.237 4.320 0.001 0.000 0.264 202 K C -0.094 176.504 176.600 -0.003 0.000 1.008 202 K CA 0.468 56.754 56.287 -0.002 0.000 0.937 202 K CB 0.587 33.086 32.500 -0.002 0.000 1.002 202 K HN 2.484 nan 8.250 nan 0.000 0.469 203 I N -1.088 119.480 120.570 -0.003 0.000 3.941 203 I HA 0.836 5.006 4.170 0.001 0.000 0.253 203 I C 0.992 177.107 176.117 -0.004 0.000 1.212 203 I CA -0.759 60.539 61.300 -0.004 0.000 1.245 203 I CB -0.248 37.749 38.000 -0.004 0.000 1.413 203 I HN 1.350 nan 8.210 nan 0.000 0.491 204 Y N -0.547 119.750 120.300 -0.005 0.000 2.281 204 Y HA 0.718 5.268 4.550 0.001 0.000 0.337 204 Y C 0.423 176.321 175.900 -0.003 0.000 1.304 204 Y CA 0.498 58.595 58.100 -0.004 0.000 1.465 204 Y CB -0.604 37.853 38.460 -0.005 0.000 1.350 204 Y HN 1.954 nan 8.280 nan 0.000 0.575 205 E N -1.078 119.121 120.200 -0.002 0.000 2.446 205 E HA 0.871 5.221 4.350 0.001 0.000 0.267 205 E C -1.103 175.496 176.600 -0.001 0.000 0.955 205 E CA -0.603 55.796 56.400 -0.002 0.000 0.842 205 E CB 1.052 30.751 29.700 -0.001 0.000 1.504 205 E HN 2.494 nan 8.360 nan 0.000 0.438 206 F N 1.143 121.093 119.950 -0.001 0.000 2.581 206 F HA 0.821 5.348 4.527 0.001 0.000 0.311 206 F C -2.460 173.340 175.800 0.000 0.000 1.113 206 F CA -1.199 56.801 58.000 0.000 0.000 0.935 206 F CB 1.049 40.050 39.000 0.000 0.000 1.232 206 F HN 0.709 nan 8.300 nan 0.000 0.445 226 P HA 0.907 nan 4.420 nan 0.000 0.352 226 P C -0.620 176.679 177.300 -0.002 0.000 1.201 226 P CA 0.537 63.636 63.100 -0.002 0.000 0.780 226 P CB 1.359 33.057 31.700 -0.002 0.000 1.573 227 L N -0.907 120.314 121.223 -0.004 0.000 2.298 227 L HA 0.847 5.187 4.340 0.001 0.000 0.284 227 L C 0.142 177.009 176.870 -0.006 0.000 1.013 227 L CA -1.175 53.661 54.840 -0.006 0.000 0.824 227 L CB 0.265 42.318 42.059 -0.010 0.000 1.221 227 L HN 0.642 nan 8.230 nan 0.000 0.418 228 A N 2.847 125.665 122.820 -0.004 0.000 2.319 228 A HA 0.891 5.211 4.320 0.001 0.000 0.310 228 A C -0.174 177.409 177.584 -0.002 0.000 1.152 228 A CA 0.148 52.185 52.037 -0.000 0.000 0.783 228 A CB 1.012 20.015 19.000 0.005 0.000 1.184 228 A HN 2.567 nan 8.150 nan 0.000 0.474 229 V N 2.217 122.130 119.914 -0.003 0.000 2.284 229 V HA 0.676 4.796 4.120 0.001 0.000 0.274 229 V C 0.196 176.285 176.094 -0.009 0.000 1.023 229 V CA -0.150 62.144 62.300 -0.010 0.000 0.808 229 V CB 1.147 32.962 31.823 -0.014 0.000 1.035 229 V HN 1.463 nan 8.190 nan 0.000 0.445 230 V N 5.066 124.973 119.914 -0.013 0.000 2.313 230 V HA 0.689 4.809 4.120 0.001 0.000 0.252 230 V C 1.063 177.141 176.094 -0.027 0.000 1.112 230 V CA 0.336 62.626 62.300 -0.018 0.000 0.984 230 V CB 0.122 31.932 31.823 -0.023 0.000 1.157 230 V HN 1.182 nan 8.190 nan 0.000 0.493 246 R N -1.744 118.675 120.500 -0.134 0.000 2.651 246 R HA 1.030 5.371 4.340 0.001 0.000 0.278 246 R C -0.401 175.712 176.300 -0.311 0.000 1.010 246 R CA 0.886 56.874 56.100 -0.185 0.000 0.896 246 R CB 0.590 30.785 30.300 -0.175 0.000 1.211 246 R HN 2.344 nan 8.270 nan 0.000 0.456 247 Q N 0.385 119.982 119.800 -0.337 0.000 2.511 247 Q HA 0.848 5.189 4.340 0.001 0.000 0.289 247 Q C -1.588 174.222 176.000 -0.317 0.000 1.021 247 Q CA -0.696 54.887 55.803 -0.366 0.000 0.785 247 Q CB 1.602 30.224 28.738 -0.194 0.000 1.472 247 Q HN 0.906 nan 8.270 nan 0.000 0.411 248 Y N -0.584 119.505 120.300 -0.351 0.000 2.876 248 Y HA 0.660 5.210 4.550 0.000 0.000 0.318 248 Y C -1.330 174.249 175.900 -0.536 0.000 1.275 248 Y CA -1.848 55.899 58.100 -0.588 0.000 1.144 248 Y CB 1.395 39.210 38.460 -1.075 0.000 1.376 248 Y HN 0.621 nan 8.280 nan 0.000 0.589 249 P HA -0.080 nan 4.420 nan 0.000 0.217 249 P C 0.761 178.046 177.300 -0.025 0.000 1.151 249 P CA 1.808 64.798 63.100 -0.183 0.000 0.828 249 P CB 0.075 31.770 31.700 -0.009 0.000 0.788 250 W N -0.822 120.526 121.300 0.080 0.000 2.728 250 W HA 0.517 5.177 4.660 0.000 0.000 0.270 250 W C 0.610 177.174 176.519 0.074 0.000 1.150 250 W CA 0.699 58.078 57.345 0.057 0.000 1.518 250 W CB -0.746 28.734 29.460 0.033 0.000 1.069 250 W HN -0.135 nan 8.180 nan 0.000 0.590 251 G N 0.237 108.975 108.800 -0.103 0.000 2.690 251 G HA2 0.621 4.581 3.960 0.001 0.000 0.291 251 G HA3 0.621 4.581 3.960 0.001 0.000 0.291 251 G C -1.765 173.070 174.900 -0.109 0.000 1.403 251 G CA -0.365 44.749 45.100 0.022 0.000 0.864 251 G HN 0.521 nan 8.290 nan 0.000 0.480 252 V N -1.054 118.816 119.914 -0.074 0.000 2.667 252 V HA 0.927 5.048 4.120 0.001 0.000 0.308 252 V C 0.281 176.303 176.094 -0.121 0.000 1.048 252 V CA -0.765 61.446 62.300 -0.148 0.000 0.928 252 V CB 1.700 33.455 31.823 -0.113 0.000 1.004 252 V HN 1.694 nan 8.190 nan 0.000 0.444 253 A N 2.857 125.561 122.820 -0.193 0.000 2.365 253 A HA 0.973 5.293 4.320 0.001 0.000 0.318 253 A C -0.177 177.335 177.584 -0.119 0.000 1.091 253 A CA 0.175 52.132 52.037 -0.132 0.000 0.763 253 A CB 1.155 20.056 19.000 -0.165 0.000 1.248 253 A HN 1.964 nan 8.150 nan 0.000 0.442 254 E N 0.233 120.391 120.200 -0.069 0.000 2.281 254 E HA 0.783 5.133 4.350 0.001 0.000 0.262 254 E C -0.456 176.118 176.600 -0.043 0.000 0.933 254 E CA -0.216 56.152 56.400 -0.053 0.000 0.809 254 E CB 1.521 31.201 29.700 -0.032 0.000 1.242 254 E HN 1.759 nan 8.360 nan 0.000 0.418 259 E N -0.005 120.195 120.200 -0.001 0.000 3.105 259 E HA 0.593 4.943 4.350 0.001 0.000 0.198 259 E C 0.894 177.497 176.600 0.005 0.000 0.976 259 E CA 1.067 57.467 56.400 0.001 0.000 1.219 259 E CB -1.517 28.184 29.700 0.002 0.000 1.081 259 E HN 2.294 nan 8.360 nan 0.000 0.464 260 H N -1.127 117.947 119.070 0.007 0.000 1.452 260 H HA -0.196 4.360 4.556 0.001 0.000 0.090 260 H C 1.708 177.038 175.328 0.003 0.000 0.964 260 H CA 1.599 57.649 56.048 0.004 0.000 1.901 260 H CB -1.565 28.194 29.762 -0.006 0.000 2.257 260 H HN 1.899 nan 8.280 nan 0.000 0.961 261 C N 1.849 121.146 119.300 -0.004 0.000 2.593 261 C HA 0.614 5.074 4.460 0.001 0.000 0.409 261 C C 1.935 176.924 174.990 -0.003 0.000 1.304 261 C CA 1.277 60.292 59.018 -0.004 0.000 2.007 261 C CB -1.225 26.508 27.740 -0.012 0.000 2.614 261 C HN 1.697 nan 8.230 nan 0.000 0.585 262 D N 0.822 121.222 120.400 -0.000 0.000 2.494 262 D HA 0.394 5.034 4.640 0.001 0.000 0.249 262 D C 0.936 177.233 176.300 -0.005 0.000 1.223 262 D CA 0.921 54.920 54.000 -0.001 0.000 0.865 262 D CB -0.893 39.907 40.800 0.001 0.000 0.974 262 D HN 1.260 nan 8.370 nan 0.000 0.491 263 F N -0.882 119.063 119.950 -0.007 0.000 2.754 263 F HA 0.465 4.992 4.527 0.001 0.000 0.297 263 F C 2.771 178.565 175.800 -0.010 0.000 1.122 263 F CA 1.168 59.161 58.000 -0.011 0.000 1.400 263 F CB -0.926 38.065 39.000 -0.014 0.000 1.117 263 F HN 0.456 nan 8.300 nan 0.000 0.587 264 T N 0.314 114.864 114.554 -0.007 0.000 2.777 264 T HA 0.062 4.412 4.350 0.001 0.000 0.266 264 T C 2.439 177.137 174.700 -0.003 0.000 1.040 264 T CA 3.039 65.137 62.100 -0.004 0.000 1.141 264 T CB -1.192 67.675 68.868 -0.002 0.000 0.868 264 T HN 1.146 nan 8.240 nan 0.000 0.444 265 I N 1.316 121.884 120.570 -0.004 0.000 2.185 265 I HA 0.142 4.312 4.170 0.001 0.000 0.246 265 I C 3.132 179.246 176.117 -0.006 0.000 1.088 265 I CA 2.841 64.139 61.300 -0.004 0.000 1.347 265 I CB -1.830 36.168 38.000 -0.003 0.000 1.041 265 I HN 0.669 nan 8.210 nan 0.000 0.415 266 L N -0.087 121.130 121.223 -0.010 0.000 2.554 266 L HA 0.480 4.821 4.340 0.001 0.000 0.226 266 L C 2.813 179.673 176.870 -0.018 0.000 1.137 266 L CA 2.139 56.968 54.840 -0.017 0.000 0.863 266 L CB -2.361 39.684 42.059 -0.023 0.000 0.985 266 L HN 0.897 nan 8.230 nan 0.000 0.451 267 R N -0.041 120.453 120.500 -0.010 0.000 2.066 267 R HA 0.002 4.342 4.340 0.001 0.000 0.224 267 R C 2.297 178.600 176.300 0.005 0.000 1.122 267 R CA 2.132 58.231 56.100 -0.001 0.000 0.974 267 R CB -2.020 28.283 30.300 0.004 0.000 0.871 267 R HN 0.856 nan 8.270 nan 0.000 0.435 268 N N 0.754 119.457 118.700 0.004 0.000 2.058 268 N HA -0.085 4.656 4.740 0.001 0.000 0.191 268 N C 2.065 177.579 175.510 0.006 0.000 1.037 268 N CA 1.956 55.010 53.050 0.006 0.000 0.848 268 N CB -0.246 38.243 38.487 0.004 0.000 1.021 268 N HN 0.388 nan 8.380 nan 0.000 0.422 269 M N 0.331 119.932 119.600 0.002 0.000 2.394 269 M HA 0.241 4.721 4.480 0.001 0.000 0.266 269 M C 2.911 179.212 176.300 0.001 0.000 1.098 269 M CA 0.968 56.269 55.300 0.001 0.000 1.149 269 M CB -1.087 31.512 32.600 -0.001 0.000 1.369 269 M HN 0.523 nan 8.290 nan 0.000 0.450 270 L N 0.007 121.227 121.223 -0.004 0.000 1.994 270 L HA -0.064 4.277 4.340 0.001 0.000 0.208 270 L C 2.827 179.701 176.870 0.007 0.000 1.071 270 L CA 2.642 57.477 54.840 -0.007 0.000 0.745 270 L CB -2.359 39.685 42.059 -0.025 0.000 0.892 270 L HN 0.278 nan 8.230 nan 0.000 0.431 271 I N -0.869 119.710 120.570 0.016 0.000 2.206 271 I HA 0.278 4.449 4.170 0.001 0.000 0.239 271 I C 2.791 178.934 176.117 0.044 0.000 1.078 271 I CA 3.241 64.565 61.300 0.039 0.000 1.367 271 I CB -1.341 36.685 38.000 0.044 0.000 1.078 271 I HN 0.737 nan 8.210 nan 0.000 0.413 272 R N -0.280 120.239 120.500 0.031 0.000 2.383 272 R HA 0.458 4.798 4.340 0.001 0.000 0.205 272 R C 2.137 178.449 176.300 0.019 0.000 0.875 272 R CA 1.494 57.610 56.100 0.027 0.000 1.039 272 R CB -1.320 28.994 30.300 0.024 0.000 1.267 272 R HN 0.903 nan 8.270 nan 0.000 0.635 273 T N -2.322 112.241 114.554 0.015 0.000 3.022 273 T HA 0.360 4.711 4.350 0.001 0.000 0.250 273 T C 1.450 176.155 174.700 0.009 0.000 1.060 273 T CA 1.727 63.833 62.100 0.011 0.000 1.013 273 T CB -0.021 68.853 68.868 0.009 0.000 0.982 273 T HN 0.918 nan 8.240 nan 0.000 0.508 274 H N -0.635 118.441 119.070 0.009 0.000 3.182 274 H HA 0.637 5.193 4.556 0.001 0.000 0.254 274 H C 1.791 177.124 175.328 0.009 0.000 1.197 274 H CA 0.647 56.699 56.048 0.007 0.000 1.061 274 H CB -0.422 29.342 29.762 0.004 0.000 1.722 274 H HN 0.373 nan 8.280 nan 0.000 0.662 275 M N 0.410 120.018 119.600 0.013 0.000 2.202 275 M HA -0.164 4.316 4.480 0.001 0.000 0.262 275 M C 2.577 178.886 176.300 0.015 0.000 1.063 275 M CA 2.489 57.799 55.300 0.017 0.000 1.097 275 M CB -0.291 32.326 32.600 0.027 0.000 1.382 275 M HN 0.673 nan 8.290 nan 0.000 0.413 276 Q N 0.332 120.140 119.800 0.013 0.000 2.046 276 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 276 Q C 1.632 177.637 176.000 0.009 0.000 0.975 276 Q CA 2.597 58.407 55.803 0.011 0.000 0.836 276 Q CB -2.225 26.519 28.738 0.010 0.000 0.896 276 Q HN 0.828 nan 8.270 nan 0.000 0.428 277 D N -0.192 120.212 120.400 0.007 0.000 2.149 277 D HA 0.126 4.766 4.640 0.001 0.000 0.198 277 D C 2.144 178.447 176.300 0.005 0.000 0.990 277 D CA 3.082 57.086 54.000 0.005 0.000 0.839 277 D CB -0.878 39.925 40.800 0.004 0.000 0.948 277 D HN 1.001 nan 8.370 nan 0.000 0.460 278 L N 0.510 121.736 121.223 0.005 0.000 2.240 278 L HA 0.156 4.496 4.340 0.001 0.000 0.211 278 L C 2.562 179.435 176.870 0.005 0.000 1.106 278 L CA 2.122 56.964 54.840 0.003 0.000 0.793 278 L CB -1.327 40.733 42.059 0.002 0.000 0.927 278 L HN 0.694 nan 8.230 nan 0.000 0.446 279 K N 0.226 120.631 120.400 0.008 0.000 2.044 279 K HA -0.038 4.282 4.320 0.001 0.000 0.204 279 K C 1.926 178.530 176.600 0.007 0.000 1.049 279 K CA 1.589 57.881 56.287 0.009 0.000 0.945 279 K CB -1.078 31.430 32.500 0.013 0.000 0.724 279 K HN 0.429 nan 8.250 nan 0.000 0.440 280 D N 1.813 122.217 120.400 0.006 0.000 2.097 280 D HA -0.063 4.578 4.640 0.001 0.000 0.195 280 D C 2.417 178.719 176.300 0.004 0.000 0.989 280 D CA 2.085 56.088 54.000 0.005 0.000 0.827 280 D CB -1.016 39.787 40.800 0.005 0.000 0.966 280 D HN 0.263 nan 8.370 nan 0.000 0.456 281 V N 0.449 120.365 119.914 0.003 0.000 2.515 281 V HA 0.160 4.281 4.120 0.001 0.000 0.250 281 V C 3.028 179.123 176.094 0.002 0.000 1.058 281 V CA 3.400 65.702 62.300 0.002 0.000 1.064 281 V CB -1.643 30.181 31.823 0.002 0.000 0.675 281 V HN 0.616 nan 8.190 nan 0.000 0.461 282 T N 0.377 114.933 114.554 0.002 0.000 2.684 282 T HA -0.264 4.087 4.350 0.001 0.000 0.267 282 T C 1.981 176.683 174.700 0.002 0.000 1.036 282 T CA 3.363 65.464 62.100 0.002 0.000 1.148 282 T CB -1.130 67.740 68.868 0.003 0.000 0.863 282 T HN 0.874 nan 8.240 nan 0.000 0.436 283 N N 1.308 120.010 118.700 0.003 0.000 2.244 283 N HA 0.014 4.755 4.740 0.001 0.000 0.183 283 N C 2.155 177.667 175.510 0.002 0.000 1.016 283 N CA 2.057 55.109 53.050 0.003 0.000 0.866 283 N CB -1.349 37.141 38.487 0.004 0.000 0.980 283 N HN 0.894 nan 8.380 nan 0.000 0.430 284 N N -0.201 118.500 118.700 0.002 0.000 2.368 284 N HA 0.389 5.129 4.740 0.001 0.000 0.178 284 N C 2.456 177.967 175.510 0.001 0.000 1.021 284 N CA 1.417 54.468 53.050 0.002 0.000 0.875 284 N CB -0.890 37.599 38.487 0.002 0.000 1.020 284 N HN 0.681 nan 8.380 nan 0.000 0.433 285 V N -0.409 119.505 119.914 0.001 0.000 2.307 285 V HA 0.114 4.234 4.120 0.001 0.000 0.245 285 V C 2.235 178.329 176.094 0.000 0.000 1.045 285 V CA 3.107 65.407 62.300 0.000 0.000 1.024 285 V CB -1.442 30.381 31.823 0.000 0.000 0.651 285 V HN 0.971 nan 8.190 nan 0.000 0.449 286 H N -3.322 115.748 119.070 0.000 0.000 3.058 286 H HA 0.421 4.978 4.556 0.001 0.000 0.266 286 H C 1.911 177.239 175.328 0.000 0.000 1.135 286 H CA 1.309 57.357 56.048 -0.000 0.000 1.174 286 H CB -0.828 28.934 29.762 -0.001 0.000 1.581 286 H HN 1.015 nan 8.280 nan 0.000 0.553 287 Y N 0.383 120.683 120.300 0.001 0.000 2.097 287 Y HA 0.058 4.609 4.550 0.001 0.000 0.282 287 Y C 2.485 178.385 175.900 0.000 0.000 1.152 287 Y CA 3.044 61.144 58.100 0.001 0.000 1.136 287 Y CB -1.153 37.308 38.460 0.001 0.000 0.975 287 Y HN 0.743 nan 8.280 nan 0.000 0.498 288 E N 0.790 120.990 120.200 0.000 0.000 2.385 288 E HA -0.003 4.347 4.350 0.001 0.000 0.194 288 E C 1.857 178.457 176.600 -0.000 0.000 1.013 288 E CA 1.417 57.817 56.400 0.000 0.000 0.866 288 E CB -1.872 27.828 29.700 0.000 0.000 0.832 288 E HN 0.975 nan 8.360 nan 0.000 0.500 289 N N -0.581 118.118 118.700 -0.000 0.000 2.005 289 N HA -0.237 4.503 4.740 0.001 0.000 0.199 289 N C 2.347 177.857 175.510 -0.000 0.000 1.054 289 N CA 3.491 56.541 53.050 -0.000 0.000 0.864 289 N CB -1.543 36.944 38.487 -0.001 0.000 1.063 289 N HN 1.026 nan 8.380 nan 0.000 0.428 290 Y N -0.377 119.922 120.300 -0.000 0.000 2.373 290 Y HA 0.341 4.892 4.550 0.001 0.000 0.293 290 Y C 3.088 178.987 175.900 -0.001 0.000 1.129 290 Y CA 2.577 60.677 58.100 -0.001 0.000 1.226 290 Y CB -1.128 37.331 38.460 -0.001 0.000 1.000 290 Y HN 0.894 nan 8.280 nan 0.000 0.549 291 R N -0.169 120.331 120.500 -0.000 0.000 2.146 291 R HA 0.244 4.585 4.340 0.001 0.000 0.206 291 R C 2.669 178.968 176.300 -0.000 0.000 1.049 291 R CA 1.511 57.611 56.100 -0.000 0.000 1.029 291 R CB -1.536 28.764 30.300 -0.000 0.000 0.949 291 R HN 0.957 nan 8.270 nan 0.000 0.471 292 S N 0.926 116.626 115.700 -0.000 0.000 2.419 292 S HA -0.057 4.413 4.470 0.001 0.000 0.233 292 S C 2.478 177.078 174.600 -0.000 0.000 1.016 292 S CA 2.116 60.316 58.200 -0.000 0.000 0.974 292 S CB -0.574 62.626 63.200 -0.000 0.000 0.786 292 S HN 0.811 nan 8.310 nan 0.000 0.492 293 R N 0.109 120.609 120.500 -0.000 0.000 2.070 293 R HA 0.156 4.497 4.340 0.001 0.000 0.233 293 R C 2.503 178.803 176.300 -0.001 0.000 1.137 293 R CA 2.370 58.469 56.100 -0.001 0.000 0.945 293 R CB -1.686 28.614 30.300 -0.001 0.000 0.845 293 R HN 0.738 nan 8.270 nan 0.000 0.430 294 K N 0.100 120.500 120.400 -0.001 0.000 2.367 294 K HA 0.629 4.949 4.320 0.001 0.000 0.194 294 K C 2.452 179.052 176.600 -0.001 0.000 1.027 294 K CA 0.979 57.266 56.287 -0.001 0.000 1.075 294 K CB -0.819 31.680 32.500 -0.001 0.000 0.845 294 K HN 0.734 nan 8.250 nan 0.000 0.529 295 L N 0.033 121.256 121.223 -0.000 0.000 2.201 295 L HA 0.569 4.909 4.340 0.001 0.000 0.212 295 L C 2.129 178.999 176.870 -0.000 0.000 1.105 295 L CA 1.623 56.463 54.840 -0.000 0.000 0.775 295 L CB -1.726 40.333 42.059 -0.000 0.000 0.913 295 L HN 0.690 nan 8.230 nan 0.000 0.440 296 A N 0.000 122.820 122.820 -0.000 0.000 2.254 296 A HA 0.000 4.320 4.320 0.001 0.000 0.244 296 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 296 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486