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 2bdu_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.415 177.584 -0.281 0.000 1.274 7 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 7 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 8 V N 2.955 122.587 119.914 -0.470 0.000 2.384 8 V HA 0.513 4.633 4.120 -0.001 0.000 0.287 8 V C -0.890 174.715 176.094 -0.815 0.000 1.020 8 V CA -0.468 61.560 62.300 -0.453 0.000 0.850 8 V CB 1.352 32.993 31.823 -0.303 0.000 0.987 8 V HN 0.809 nan 8.190 nan 0.000 0.436 9 H N 6.093 125.096 119.070 -0.112 0.000 2.638 9 H HA 0.370 4.926 4.556 -0.001 0.000 0.317 9 H C 0.703 175.929 175.328 -0.171 0.000 1.006 9 H CA -0.534 55.444 56.048 -0.116 0.000 1.222 9 H CB 1.909 31.629 29.762 -0.071 0.000 1.419 9 H HN 0.497 nan 8.280 nan 0.000 0.489 10 L N 0.988 122.098 121.223 -0.188 0.000 2.127 10 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 10 L C 1.429 178.248 176.870 -0.085 0.000 1.089 10 L CA 1.303 55.954 54.840 -0.315 0.000 0.757 10 L CB -0.220 41.637 42.059 -0.336 0.000 0.899 10 L HN 0.338 nan 8.230 nan 0.000 0.434 15 E N -0.032 120.253 120.200 0.141 0.000 2.118 15 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 15 E C 1.068 177.681 176.600 0.022 0.000 0.992 15 E CA 1.116 57.559 56.400 0.071 0.000 0.804 15 E CB -0.502 29.232 29.700 0.056 0.000 0.741 15 E HN 0.364 nan 8.360 nan 0.000 0.458 16 F N 0.611 120.567 119.950 0.010 0.000 2.811 16 F HA 0.015 4.542 4.527 -0.001 0.000 0.301 16 F C 1.691 177.494 175.800 0.006 0.000 1.151 16 F CA 0.481 58.484 58.000 0.005 0.000 1.412 16 F CB 0.331 39.336 39.000 0.008 0.000 1.113 16 F HN -0.068 nan 8.300 nan 0.000 0.579 17 Q N 0.188 120.079 119.800 0.152 0.000 2.360 17 Q HA 0.078 4.418 4.340 -0.001 0.000 0.202 17 Q C 0.516 176.543 176.000 0.046 0.000 0.915 17 Q CA 0.203 56.061 55.803 0.092 0.000 0.943 17 Q CB -0.063 28.723 28.738 0.080 0.000 1.064 17 Q HN 0.293 nan 8.270 nan 0.000 0.511 18 K N 1.033 121.445 120.400 0.020 0.000 2.319 18 K HA 0.036 4.356 4.320 -0.001 0.000 0.265 18 K C 1.232 177.828 176.600 -0.007 0.000 1.000 18 K CA 0.360 56.646 56.287 -0.001 0.000 0.943 18 K CB 0.694 33.180 32.500 -0.023 0.000 0.950 18 K HN 0.092 nan 8.250 nan 0.000 0.485 19 S N -0.243 115.453 115.700 -0.006 0.000 2.515 19 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 19 S C 1.646 176.232 174.600 -0.023 0.000 0.987 19 S CA 1.187 59.382 58.200 -0.008 0.000 0.936 19 S CB -0.141 63.056 63.200 -0.005 0.000 0.766 19 S HN 0.639 nan 8.310 nan 0.000 0.528 20 S N 0.497 116.176 115.700 -0.036 0.000 2.527 20 S HA 0.184 4.653 4.470 -0.001 0.000 0.222 20 S C 0.482 175.033 174.600 -0.083 0.000 0.985 20 S CA -0.246 57.921 58.200 -0.055 0.000 0.921 20 S CB -0.459 62.710 63.200 -0.051 0.000 0.772 20 S HN 0.287 nan 8.310 nan 0.000 0.529 21 V N 4.236 124.102 119.914 -0.080 0.000 2.389 21 V HA 0.419 4.538 4.120 -0.001 0.000 0.264 21 V C -0.163 175.905 176.094 -0.043 0.000 1.049 21 V CA -0.412 61.826 62.300 -0.102 0.000 0.932 21 V CB 0.112 31.857 31.823 -0.130 0.000 1.011 21 V HN 0.375 nan 8.190 nan 0.000 0.475 22 R N 6.150 126.623 120.500 -0.044 0.000 2.437 22 R HA 0.669 5.009 4.340 -0.001 0.000 0.310 22 R C -1.005 175.310 176.300 0.024 0.000 0.955 22 R CA -0.560 55.538 56.100 -0.003 0.000 0.851 22 R CB 2.089 32.384 30.300 -0.008 0.000 1.161 22 R HN 0.579 nan 8.270 nan 0.000 0.446 23 I N 2.327 122.927 120.570 0.050 0.000 2.497 23 I HA 0.180 4.349 4.170 -0.001 0.000 0.284 23 I C 1.308 177.462 176.117 0.061 0.000 1.060 23 I CA -0.475 60.868 61.300 0.071 0.000 1.071 23 I CB 2.534 40.599 38.000 0.108 0.000 1.216 23 I HN 0.500 nan 8.210 nan 0.000 0.442 24 K N 3.502 123.938 120.400 0.060 0.000 2.063 24 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 24 K C 0.619 177.246 176.600 0.044 0.000 1.048 24 K CA 1.500 57.817 56.287 0.050 0.000 0.928 24 K CB 0.184 32.715 32.500 0.052 0.000 0.713 24 K HN 0.527 nan 8.250 nan 0.000 0.442 25 N N -0.404 118.325 118.700 0.048 0.000 2.727 25 N HA 0.157 4.897 4.740 -0.001 0.000 0.252 25 N C -2.369 173.165 175.510 0.039 0.000 1.283 25 N CA -1.800 51.273 53.050 0.038 0.000 0.782 25 N CB 1.615 40.123 38.487 0.034 0.000 1.199 25 N HN -0.095 nan 8.380 nan 0.000 0.520 26 P HA -0.047 nan 4.420 nan 0.000 0.219 26 P C 1.032 178.332 177.300 0.001 0.000 1.150 26 P CA 1.102 64.218 63.100 0.027 0.000 0.814 26 P CB 0.351 32.069 31.700 0.029 0.000 0.787 27 T N 0.339 114.896 114.554 0.005 0.000 2.788 27 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 27 T C 2.004 176.700 174.700 -0.007 0.000 1.044 27 T CA 1.628 63.725 62.100 -0.005 0.000 1.139 27 T CB -0.416 68.456 68.868 0.005 0.000 0.867 27 T HN 0.159 nan 8.240 nan 0.000 0.454 28 R N 1.023 121.528 120.500 0.008 0.000 2.075 28 R HA -0.008 4.332 4.340 -0.001 0.000 0.232 28 R C 2.182 178.491 176.300 0.015 0.000 1.126 28 R CA 1.106 57.215 56.100 0.015 0.000 0.963 28 R CB -0.879 29.436 30.300 0.024 0.000 0.858 28 R HN 0.192 nan 8.270 nan 0.000 0.435 29 V N 1.581 121.507 119.914 0.019 0.000 2.287 29 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 29 V C 2.127 178.202 176.094 -0.032 0.000 1.053 29 V CA 2.355 64.669 62.300 0.023 0.000 1.027 29 V CB -0.572 31.287 31.823 0.060 0.000 0.646 29 V HN 0.465 nan 8.190 nan 0.000 0.447 30 E N 0.256 120.412 120.200 -0.074 0.000 2.058 30 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 30 E C 2.227 178.759 176.600 -0.113 0.000 0.997 30 E CA 1.722 58.042 56.400 -0.133 0.000 0.801 30 E CB -0.225 29.382 29.700 -0.155 0.000 0.746 30 E HN 0.891 nan 8.360 nan 0.000 0.450 31 E N 1.007 121.166 120.200 -0.068 0.000 2.106 31 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 31 E C 2.107 178.673 176.600 -0.056 0.000 0.984 31 E CA 0.990 57.357 56.400 -0.054 0.000 0.806 31 E CB -0.367 29.325 29.700 -0.013 0.000 0.750 31 E HN 0.272 nan 8.360 nan 0.000 0.458 32 I N 1.340 121.902 120.570 -0.014 0.000 2.179 32 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 32 I C 2.592 178.655 176.117 -0.090 0.000 1.088 32 I CA 1.182 62.484 61.300 0.004 0.000 1.357 32 I CB -0.296 37.744 38.000 0.066 0.000 1.051 32 I HN 0.110 nan 8.210 nan 0.000 0.409 33 I N 0.156 120.683 120.570 -0.072 0.000 2.335 33 I HA -0.358 3.812 4.170 -0.001 0.000 0.251 33 I C 2.805 178.838 176.117 -0.140 0.000 1.129 33 I CA 1.054 62.303 61.300 -0.086 0.000 1.402 33 I CB -0.482 37.469 38.000 -0.082 0.000 1.069 33 I HN 0.488 nan 8.210 nan 0.000 0.424 34 C N 1.311 120.510 119.300 -0.168 0.000 2.440 34 C HA -0.060 4.400 4.460 -0.001 0.000 0.278 34 C C 2.977 177.813 174.990 -0.256 0.000 1.295 34 C CA 1.105 60.014 59.018 -0.181 0.000 1.738 34 C CB -1.576 26.070 27.740 -0.157 0.000 1.987 34 C HN 0.624 nan 8.230 nan 0.000 0.492 35 G N 0.660 109.177 108.800 -0.472 0.000 2.421 35 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.216 35 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.216 35 G C 1.605 176.222 174.900 -0.471 0.000 1.171 35 G CA 1.060 45.596 45.100 -0.939 0.000 0.775 35 G HN 0.579 nan 8.290 nan 0.000 0.543 36 L N 0.152 121.203 121.223 -0.287 0.000 2.013 36 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 36 L C 2.906 179.725 176.870 -0.084 0.000 1.073 36 L CA 1.130 55.910 54.840 -0.101 0.000 0.753 36 L CB -0.519 41.514 42.059 -0.045 0.000 0.890 36 L HN 0.204 nan 8.230 nan 0.000 0.432 37 I N -0.316 120.193 120.570 -0.101 0.000 2.226 37 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 37 I C 2.609 178.687 176.117 -0.065 0.000 1.100 37 I CA 1.426 62.681 61.300 -0.076 0.000 1.374 37 I CB -0.309 37.644 38.000 -0.079 0.000 1.057 37 I HN 0.236 nan 8.210 nan 0.000 0.413 38 K N 0.696 121.048 120.400 -0.080 0.000 2.063 38 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 38 K C 2.161 178.747 176.600 -0.023 0.000 1.048 38 K CA 1.546 57.803 56.287 -0.050 0.000 0.928 38 K CB -0.510 31.957 32.500 -0.054 0.000 0.713 38 K HN 0.450 nan 8.250 nan 0.000 0.442 39 G N 0.766 109.556 108.800 -0.018 0.000 2.422 39 G HA2 0.039 3.998 3.960 -0.001 0.000 0.218 39 G HA3 0.039 3.998 3.960 -0.001 0.000 0.218 39 G C 0.793 175.695 174.900 0.003 0.000 1.140 39 G CA 0.613 45.720 45.100 0.011 0.000 0.775 39 G HN 0.541 nan 8.290 nan 0.000 0.545 40 G N -0.407 108.385 108.800 -0.015 0.000 2.641 40 G HA2 0.087 4.047 3.960 -0.001 0.000 0.254 40 G HA3 0.087 4.047 3.960 -0.001 0.000 0.254 40 G C 1.306 176.196 174.900 -0.016 0.000 1.315 40 G CA 1.099 46.186 45.100 -0.022 0.000 0.907 40 G HN 1.235 nan 8.290 nan 0.000 0.572 41 A N -0.872 121.938 122.820 -0.017 0.000 1.908 41 A HA 0.234 4.554 4.320 -0.001 0.000 0.218 41 A C 3.085 180.687 177.584 0.031 0.000 1.181 41 A CA 3.741 55.783 52.037 0.007 0.000 0.627 41 A CB -1.134 17.900 19.000 0.057 0.000 0.818 41 A HN 2.450 nan 8.150 nan 0.000 0.445 42 A N -0.672 122.167 122.820 0.031 0.000 2.032 42 A HA -0.182 4.138 4.320 -0.001 0.000 0.221 42 A C 1.992 179.593 177.584 0.029 0.000 1.165 42 A CA 2.024 54.079 52.037 0.030 0.000 0.645 42 A CB -0.323 18.692 19.000 0.025 0.000 0.807 42 A HN 0.557 nan 8.150 nan 0.000 0.453 43 K N -1.797 118.622 120.400 0.032 0.000 2.358 43 K HA 0.310 4.630 4.320 -0.001 0.000 0.200 43 K C -0.340 176.290 176.600 0.050 0.000 1.030 43 K CA -0.360 55.950 56.287 0.040 0.000 1.097 43 K CB 0.315 32.843 32.500 0.046 0.000 0.862 43 K HN 0.356 nan 8.250 nan 0.000 0.534 44 L N 2.146 123.397 121.223 0.047 0.000 2.334 44 L HA 0.217 4.557 4.340 -0.001 0.000 0.277 44 L C -0.694 176.223 176.870 0.079 0.000 1.075 44 L CA 0.150 55.026 54.840 0.059 0.000 0.804 44 L CB 0.951 43.033 42.059 0.039 0.000 1.174 44 L HN 0.130 nan 8.230 nan 0.000 0.438 45 Q N 4.172 124.037 119.800 0.109 0.000 2.416 45 Q HA 0.611 4.951 4.340 -0.001 0.000 0.281 45 Q C -1.812 174.300 176.000 0.188 0.000 1.067 45 Q CA -0.956 54.940 55.803 0.154 0.000 0.809 45 Q CB 2.104 30.952 28.738 0.183 0.000 1.418 45 Q HN 0.439 nan 8.270 nan 0.000 0.411 46 I N 2.582 123.292 120.570 0.233 0.000 2.441 46 I HA 0.494 4.664 4.170 -0.001 0.000 0.295 46 I C -0.412 175.922 176.117 0.362 0.000 0.994 46 I CA -0.956 60.501 61.300 0.261 0.000 1.144 46 I CB 1.437 39.571 38.000 0.223 0.000 1.314 46 I HN 0.715 nan 8.210 nan 0.000 0.445 47 I N 4.285 125.072 120.570 0.360 0.000 2.418 47 I HA 0.398 4.568 4.170 -0.001 0.000 0.287 47 I C -0.110 176.244 176.117 0.395 0.000 1.008 47 I CA -0.274 61.295 61.300 0.449 0.000 1.104 47 I CB 2.230 40.481 38.000 0.418 0.000 1.264 47 I HN 0.502 nan 8.210 nan 0.000 0.438 48 T N 3.612 118.413 114.554 0.412 0.000 2.933 48 T HA 0.231 4.581 4.350 -0.001 0.000 0.305 48 T C -0.889 173.981 174.700 0.283 0.000 1.092 48 T CA -0.489 61.800 62.100 0.315 0.000 1.008 48 T CB 1.930 70.970 68.868 0.286 0.000 1.102 48 T HN 0.555 nan 8.240 nan 0.000 0.469 49 D N 1.404 121.926 120.400 0.204 0.000 2.371 49 D HA 0.254 4.894 4.640 -0.001 0.000 0.242 49 D C 0.289 176.694 176.300 0.175 0.000 1.218 49 D CA -0.394 53.697 54.000 0.152 0.000 0.945 49 D CB 0.702 41.555 40.800 0.088 0.000 1.137 49 D HN 0.418 nan 8.370 nan 0.000 0.464 50 F N 0.479 120.433 119.950 0.007 0.000 2.485 50 F HA 0.125 4.652 4.527 -0.001 0.000 0.274 50 F C 0.972 176.742 175.800 -0.050 0.000 0.963 50 F CA 0.081 58.071 58.000 -0.017 0.000 1.169 50 F CB -0.140 38.840 39.000 -0.032 0.000 1.145 50 F HN 0.194 nan 8.300 nan 0.000 0.682 54 L N 2.128 123.035 121.223 -0.526 0.000 2.408 54 L HA 0.357 4.697 4.340 -0.001 0.000 0.215 54 L C 1.211 177.727 176.870 -0.590 0.000 1.081 54 L CA 0.376 54.904 54.840 -0.520 0.000 0.840 54 L CB 0.120 41.963 42.059 -0.360 0.000 1.002 54 L HN 0.330 nan 8.230 nan 0.000 0.468 55 S N -0.037 115.209 115.700 -0.757 0.000 2.687 55 S HA 0.468 4.937 4.470 -0.001 0.000 0.283 55 S C 0.060 174.440 174.600 -0.366 0.000 1.170 55 S CA -0.823 57.037 58.200 -0.566 0.000 1.008 55 S CB 1.535 64.365 63.200 -0.618 0.000 1.026 55 S HN 0.096 nan 8.310 nan 0.000 0.541 56 R N 0.157 120.505 120.500 -0.253 0.000 2.490 56 R HA 0.308 4.648 4.340 -0.001 0.000 0.278 56 R C 0.359 176.619 176.300 -0.066 0.000 1.069 56 R CA -0.399 55.613 56.100 -0.146 0.000 1.080 56 R CB 0.335 30.570 30.300 -0.108 0.000 1.030 56 R HN 0.787 nan 8.270 nan 0.000 0.491 57 F N 0.912 120.780 119.950 -0.136 0.000 2.187 57 F HA -0.027 4.499 4.527 -0.001 0.000 0.295 57 F C 0.605 176.379 175.800 -0.043 0.000 1.091 57 F CA 0.784 58.731 58.000 -0.087 0.000 1.308 57 F CB 0.451 39.407 39.000 -0.073 0.000 1.030 57 F HN 0.527 nan 8.300 nan 0.000 0.487 58 S N -1.785 113.976 115.700 0.101 0.000 2.607 58 S HA 0.522 4.992 4.470 -0.001 0.000 0.273 58 S C -1.682 173.017 174.600 0.166 0.000 1.148 58 S CA -0.610 57.620 58.200 0.050 0.000 0.833 58 S CB 2.309 65.550 63.200 0.069 0.000 1.130 58 S HN 0.214 nan 8.310 nan 0.000 0.470 59 Y N 0.681 120.963 120.300 -0.031 0.000 2.552 59 Y HA 0.414 4.964 4.550 -0.001 0.000 0.337 59 Y C -0.386 175.503 175.900 -0.018 0.000 1.094 59 Y CA -0.803 57.286 58.100 -0.018 0.000 1.028 59 Y CB 1.188 39.632 38.460 -0.027 0.000 1.321 59 Y HN 1.005 nan 8.280 nan 0.000 0.456 60 N N 2.966 121.377 118.700 -0.481 0.000 2.701 60 N HA -0.217 4.523 4.740 -0.001 0.000 0.250 60 N C 0.879 176.298 175.510 -0.151 0.000 1.046 60 N CA 1.756 54.586 53.050 -0.367 0.000 0.733 60 N CB -0.902 37.332 38.487 -0.422 0.000 0.973 60 N HN 1.354 nan 8.380 nan 0.000 0.541 61 G N -1.920 106.828 108.800 -0.086 0.000 2.234 61 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.260 61 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.260 61 G C 0.172 175.056 174.900 -0.026 0.000 0.987 61 G CA 0.807 45.883 45.100 -0.040 0.000 0.625 61 G HN 0.552 nan 8.290 nan 0.000 0.532 62 K N 0.406 120.790 120.400 -0.026 0.000 2.164 62 K HA 0.744 5.063 4.320 -0.001 0.000 0.258 62 K C 0.244 176.820 176.600 -0.039 0.000 0.951 62 K CA -1.346 54.925 56.287 -0.028 0.000 0.844 62 K CB 0.957 33.448 32.500 -0.016 0.000 1.099 62 K HN 0.213 nan 8.250 nan 0.000 0.435 63 R N 2.658 123.097 120.500 -0.101 0.000 2.442 63 R HA 0.244 4.584 4.340 -0.001 0.000 0.291 63 R C -0.938 175.259 176.300 -0.171 0.000 1.069 63 R CA 0.012 55.985 56.100 -0.213 0.000 1.022 63 R CB 0.030 30.186 30.300 -0.242 0.000 0.976 63 R HN 0.696 nan 8.270 nan 0.000 0.443 64 C N 7.036 126.205 119.300 -0.219 0.000 2.370 64 C HA 0.522 4.982 4.460 -0.001 0.000 0.354 64 C C -1.935 172.957 174.990 -0.163 0.000 1.218 64 C CA -1.175 57.752 59.018 -0.151 0.000 2.154 64 C CB 0.934 28.595 27.740 -0.132 0.000 2.391 64 C HN 0.742 nan 8.230 nan 0.000 0.540 65 P HA 0.205 nan 4.420 nan 0.000 0.280 65 P C 0.001 177.264 177.300 -0.062 0.000 1.244 65 P CA 0.239 63.290 63.100 -0.082 0.000 0.784 65 P CB 0.545 32.214 31.700 -0.052 0.000 0.913 66 T N -0.261 114.265 114.554 -0.046 0.000 2.748 66 T HA 0.030 4.380 4.350 -0.001 0.000 0.304 66 T C 1.448 176.167 174.700 0.033 0.000 1.041 66 T CA -0.320 61.781 62.100 0.002 0.000 1.033 66 T CB -0.321 68.542 68.868 -0.008 0.000 0.995 66 T HN 0.455 nan 8.240 nan 0.000 0.536 67 C N 0.659 120.002 119.300 0.071 0.000 2.401 67 C HA -0.107 4.353 4.460 -0.001 0.000 0.276 67 C C 2.583 177.582 174.990 0.014 0.000 1.233 67 C CA 1.077 60.112 59.018 0.029 0.000 1.753 67 C CB -1.902 25.835 27.740 -0.006 0.000 2.029 67 C HN 1.009 nan 8.230 nan 0.000 0.478 68 H N 0.879 119.918 119.070 -0.051 0.000 2.353 68 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 68 H C 1.954 177.252 175.328 -0.050 0.000 1.090 68 H CA 1.802 57.815 56.048 -0.059 0.000 1.327 68 H CB -0.395 29.290 29.762 -0.128 0.000 1.383 68 H HN 0.630 nan 8.280 nan 0.000 0.508 69 N N 0.023 118.773 118.700 0.083 0.000 2.166 69 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 69 N C 2.124 177.632 175.510 -0.004 0.000 1.019 69 N CA 0.870 53.938 53.050 0.031 0.000 0.856 69 N CB 0.094 38.576 38.487 -0.008 0.000 0.993 69 N HN 0.276 nan 8.380 nan 0.000 0.426 70 I N 1.236 121.796 120.570 -0.017 0.000 2.151 70 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 70 I C 1.896 177.990 176.117 -0.038 0.000 1.080 70 I CA 0.980 62.262 61.300 -0.030 0.000 1.339 70 I CB -0.289 37.691 38.000 -0.034 0.000 1.039 70 I HN 0.185 nan 8.210 nan 0.000 0.409 71 I N 0.356 120.889 120.570 -0.062 0.000 2.193 71 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 71 I C 2.198 178.288 176.117 -0.044 0.000 1.084 71 I CA 1.457 62.714 61.300 -0.072 0.000 1.365 71 I CB -1.607 36.312 38.000 -0.135 0.000 1.064 71 I HN 0.237 nan 8.210 nan 0.000 0.410 72 D N 1.547 121.929 120.400 -0.031 0.000 2.170 72 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 72 D C 1.558 177.864 176.300 0.009 0.000 1.004 72 D CA 1.469 55.481 54.000 0.020 0.000 0.860 72 D CB -0.438 40.406 40.800 0.073 0.000 0.931 72 D HN 0.358 nan 8.370 nan 0.000 0.448 73 N N -0.058 118.641 118.700 -0.002 0.000 2.280 73 N HA 0.021 4.760 4.740 -0.001 0.000 0.192 73 N C 0.532 176.036 175.510 -0.009 0.000 1.109 73 N CA -0.017 53.030 53.050 -0.005 0.000 0.855 73 N CB 0.037 38.517 38.487 -0.011 0.000 0.974 73 N HN 0.377 nan 8.380 nan 0.000 0.482 74 C N 0.893 120.186 119.300 -0.012 0.000 2.480 74 C HA 0.306 4.766 4.460 -0.001 0.000 0.358 74 C C 2.054 177.039 174.990 -0.008 0.000 1.309 74 C CA -0.936 58.075 59.018 -0.013 0.000 2.465 74 C CB 0.871 28.601 27.740 -0.017 0.000 2.379 74 C HN 0.420 nan 8.230 nan 0.000 0.642 75 K N 0.502 120.897 120.400 -0.008 0.000 2.362 75 K HA -0.022 4.298 4.320 -0.001 0.000 0.200 75 K C 1.138 177.736 176.600 -0.003 0.000 1.046 75 K CA 1.371 57.655 56.287 -0.005 0.000 0.952 75 K CB -0.400 32.096 32.500 -0.006 0.000 0.753 75 K HN 0.775 nan 8.250 nan 0.000 0.466 76 L N 1.814 123.035 121.223 -0.003 0.000 2.645 76 L HA 0.149 4.488 4.340 -0.001 0.000 0.235 76 L C -0.293 176.579 176.870 0.003 0.000 1.150 76 L CA -0.340 54.500 54.840 -0.000 0.000 0.911 76 L CB 0.609 42.668 42.059 -0.001 0.000 1.077 76 L HN -0.026 nan 8.230 nan 0.000 0.438 77 V N -0.989 118.927 119.914 0.004 0.000 2.668 77 V HA 0.208 4.327 4.120 -0.001 0.000 0.304 77 V C 0.205 176.305 176.094 0.010 0.000 1.071 77 V CA -0.797 61.508 62.300 0.009 0.000 0.894 77 V CB 2.309 34.136 31.823 0.007 0.000 1.008 77 V HN 0.254 nan 8.190 nan 0.000 0.425 78 T N -0.131 114.431 114.554 0.014 0.000 2.868 78 T HA 0.168 4.518 4.350 -0.001 0.000 0.292 78 T C 0.797 175.506 174.700 0.015 0.000 1.028 78 T CA -0.379 61.730 62.100 0.013 0.000 1.059 78 T CB 0.908 69.786 68.868 0.016 0.000 0.991 78 T HN 0.570 nan 8.240 nan 0.000 0.531 79 D N 0.333 120.740 120.400 0.012 0.000 2.221 79 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 79 D C 1.892 178.201 176.300 0.015 0.000 0.982 79 D CA 0.989 54.996 54.000 0.011 0.000 0.857 79 D CB 0.083 40.887 40.800 0.008 0.000 0.934 79 D HN 0.600 nan 8.370 nan 0.000 0.475 80 E N -0.210 120.001 120.200 0.017 0.000 2.122 80 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 80 E C 2.170 178.787 176.600 0.027 0.000 0.977 80 E CA 0.048 56.460 56.400 0.020 0.000 0.820 80 E CB -0.541 29.170 29.700 0.018 0.000 0.770 80 E HN 0.222 nan 8.360 nan 0.000 0.462 81 C N 1.010 120.328 119.300 0.030 0.000 2.413 81 C HA -0.103 4.356 4.460 -0.001 0.000 0.276 81 C C 2.723 177.740 174.990 0.045 0.000 1.248 81 C CA 0.910 59.952 59.018 0.040 0.000 1.742 81 C CB -0.738 27.026 27.740 0.039 0.000 2.017 81 C HN 0.347 nan 8.230 nan 0.000 0.481 82 R N -0.257 120.264 120.500 0.036 0.000 2.120 82 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 82 R C 2.604 178.925 176.300 0.036 0.000 1.123 82 R CA 1.329 57.451 56.100 0.037 0.000 0.975 82 R CB -0.411 29.904 30.300 0.024 0.000 0.866 82 R HN 0.589 nan 8.270 nan 0.000 0.446 83 R N 1.087 121.605 120.500 0.029 0.000 2.073 83 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 83 R C 1.764 178.084 176.300 0.033 0.000 1.134 83 R CA 1.704 57.819 56.100 0.025 0.000 0.952 83 R CB 0.061 30.372 30.300 0.019 0.000 0.850 83 R HN 0.023 nan 8.270 nan 0.000 0.433 84 K N 0.147 120.572 120.400 0.042 0.000 2.057 84 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 84 K C 2.078 178.723 176.600 0.075 0.000 1.050 84 K CA 1.230 57.550 56.287 0.054 0.000 0.935 84 K CB -0.064 32.470 32.500 0.057 0.000 0.715 84 K HN 0.155 nan 8.250 nan 0.000 0.439 85 L N 0.313 121.587 121.223 0.084 0.000 2.046 85 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 85 L C 1.984 178.918 176.870 0.107 0.000 1.077 85 L CA 0.634 55.542 54.840 0.113 0.000 0.747 85 L CB -0.292 41.835 42.059 0.114 0.000 0.896 85 L HN 0.130 nan 8.230 nan 0.000 0.432 86 L N -0.631 120.632 121.223 0.067 0.000 2.046 86 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 86 L C 2.598 179.486 176.870 0.030 0.000 1.077 86 L CA 1.658 56.524 54.840 0.043 0.000 0.747 86 L CB -0.861 41.210 42.059 0.020 0.000 0.896 86 L HN 0.263 nan 8.230 nan 0.000 0.432 87 Q N -0.876 118.941 119.800 0.029 0.000 2.061 87 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 87 Q C 2.344 178.346 176.000 0.004 0.000 0.984 87 Q CA 1.517 57.325 55.803 0.010 0.000 0.846 87 Q CB -0.285 28.462 28.738 0.014 0.000 0.902 87 Q HN 0.439 nan 8.270 nan 0.000 0.421 88 L N 0.749 122.008 121.223 0.061 0.000 2.013 88 L HA -0.281 4.059 4.340 -0.001 0.000 0.212 88 L C 2.383 179.205 176.870 -0.080 0.000 1.073 88 L CA 1.477 56.374 54.840 0.095 0.000 0.753 88 L CB -0.507 41.693 42.059 0.234 0.000 0.890 88 L HN 0.188 nan 8.230 nan 0.000 0.432 89 K N -0.399 120.025 120.400 0.041 0.000 2.032 89 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 89 K C 2.025 178.527 176.600 -0.162 0.000 1.048 89 K CA 1.256 57.546 56.287 0.005 0.000 0.927 89 K CB -0.253 32.350 32.500 0.171 0.000 0.712 89 K HN 0.300 nan 8.250 nan 0.000 0.441 90 E N 1.376 121.521 120.200 -0.092 0.000 2.049 90 E HA -0.237 4.112 4.350 -0.001 0.000 0.198 90 E C 2.123 178.637 176.600 -0.142 0.000 1.007 90 E CA 1.665 58.017 56.400 -0.080 0.000 0.809 90 E CB -0.249 29.415 29.700 -0.061 0.000 0.749 90 E HN 0.501 nan 8.360 nan 0.000 0.450 91 Q N -0.815 118.848 119.800 -0.228 0.000 2.096 91 Q HA -0.068 4.272 4.340 -0.001 0.000 0.197 91 Q C 2.050 177.761 176.000 -0.482 0.000 0.964 91 Q CA 1.059 56.662 55.803 -0.332 0.000 0.838 91 Q CB -0.228 28.279 28.738 -0.385 0.000 0.906 91 Q HN 0.322 nan 8.270 nan 0.000 0.444 92 Y N -0.989 118.978 120.300 -0.556 0.000 2.365 92 Y HA -0.137 4.413 4.550 -0.001 0.000 0.293 92 Y C 2.045 177.511 175.900 -0.723 0.000 1.119 92 Y CA 0.594 58.266 58.100 -0.714 0.000 1.203 92 Y CB -0.139 37.650 38.460 -1.118 0.000 1.026 92 Y HN 0.144 nan 8.280 nan 0.000 0.549 93 Y N 0.520 120.359 120.300 -0.768 0.000 2.181 93 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 93 Y C 2.456 178.255 175.900 -0.168 0.000 1.146 93 Y CA 1.200 59.081 58.100 -0.365 0.000 1.164 93 Y CB -0.665 37.678 38.460 -0.196 0.000 0.982 93 Y HN 0.052 nan 8.280 nan 0.000 0.515 94 A N 0.418 123.132 122.820 -0.177 0.000 1.958 94 A HA -0.222 4.097 4.320 -0.001 0.000 0.221 94 A C 2.145 179.578 177.584 -0.252 0.000 1.178 94 A CA 2.088 54.005 52.037 -0.200 0.000 0.642 94 A CB -0.928 17.990 19.000 -0.137 0.000 0.816 94 A HN 0.521 nan 8.150 nan 0.000 0.453 95 I N -0.627 119.776 120.570 -0.277 0.000 2.277 95 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 95 I C 2.385 178.374 176.117 -0.214 0.000 1.094 95 I CA 1.537 62.642 61.300 -0.324 0.000 1.393 95 I CB -1.517 36.186 38.000 -0.495 0.000 1.078 95 I HN 0.584 nan 8.210 nan 0.000 0.417 96 E N 1.327 121.458 120.200 -0.115 0.000 2.108 96 E HA -0.234 4.116 4.350 -0.001 0.000 0.203 96 E C 1.802 178.359 176.600 -0.072 0.000 1.022 96 E CA 2.542 58.965 56.400 0.038 0.000 0.823 96 E CB 0.093 29.836 29.700 0.071 0.000 0.744 96 E HN 0.379 nan 8.360 nan 0.000 0.456 97 V N -1.130 118.601 119.914 -0.306 0.000 3.577 97 V HA 0.128 4.248 4.120 -0.001 0.000 0.294 97 V C 0.367 176.368 176.094 -0.154 0.000 1.317 97 V CA 0.005 62.154 62.300 -0.251 0.000 1.169 97 V CB 0.039 31.614 31.823 -0.413 0.000 1.011 97 V HN 0.042 nan 8.190 nan 0.000 0.426 98 D N 3.337 123.645 120.400 -0.152 0.000 2.358 98 D HA 0.180 4.820 4.640 -0.001 0.000 0.258 98 D C -1.244 175.003 176.300 -0.088 0.000 1.223 98 D CA -1.465 52.459 54.000 -0.127 0.000 0.886 98 D CB 2.064 42.765 40.800 -0.165 0.000 1.120 98 D HN 0.284 nan 8.370 nan 0.000 0.482 99 P HA -0.057 nan 4.420 nan 0.000 0.241 99 P C 1.259 178.532 177.300 -0.045 0.000 1.191 99 P CA 0.064 63.139 63.100 -0.042 0.000 0.771 99 P CB 0.711 32.395 31.700 -0.028 0.000 0.929 100 V N -0.581 119.299 119.914 -0.056 0.000 2.599 100 V HA 0.017 4.136 4.120 -0.001 0.000 0.245 100 V C 1.153 177.214 176.094 -0.055 0.000 1.046 100 V CA 0.598 62.868 62.300 -0.049 0.000 1.065 100 V CB -0.488 31.309 31.823 -0.043 0.000 0.703 100 V HN -0.096 nan 8.190 nan 0.000 0.464 101 L N 1.446 122.621 121.223 -0.079 0.000 2.439 101 L HA 0.245 4.585 4.340 -0.001 0.000 0.269 101 L C 0.945 177.765 176.870 -0.084 0.000 1.179 101 L CA 0.905 55.696 54.840 -0.082 0.000 0.828 101 L CB 0.710 42.691 42.059 -0.130 0.000 1.106 101 L HN 0.395 nan 8.230 nan 0.000 0.467 102 T N -1.114 113.398 114.554 -0.070 0.000 2.816 102 T HA 0.179 4.529 4.350 -0.001 0.000 0.282 102 T C 1.137 175.752 174.700 -0.141 0.000 0.993 102 T CA -0.407 61.643 62.100 -0.083 0.000 0.994 102 T CB 1.087 69.920 68.868 -0.058 0.000 1.025 102 T HN 0.353 nan 8.240 nan 0.000 0.529 103 V N 1.067 120.873 119.914 -0.180 0.000 2.407 103 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 103 V C 2.347 178.337 176.094 -0.173 0.000 1.055 103 V CA 2.242 64.328 62.300 -0.357 0.000 1.049 103 V CB -1.007 30.647 31.823 -0.281 0.000 0.662 103 V HN 0.953 nan 8.190 nan 0.000 0.455 104 E N 0.150 120.325 120.200 -0.041 0.000 2.106 104 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 104 E C 2.093 178.737 176.600 0.074 0.000 0.984 104 E CA 1.519 57.919 56.400 -0.000 0.000 0.806 104 E CB -0.246 29.398 29.700 -0.094 0.000 0.750 104 E HN 0.722 nan 8.360 nan 0.000 0.458 105 E N 0.513 120.742 120.200 0.048 0.000 2.338 105 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 105 E C 1.475 178.224 176.600 0.249 0.000 1.007 105 E CA 0.709 57.184 56.400 0.125 0.000 0.849 105 E CB 0.042 29.789 29.700 0.077 0.000 0.774 105 E HN 0.169 nan 8.360 nan 0.000 0.506 106 K N -0.369 120.114 120.400 0.138 0.000 2.314 106 K HA 0.016 4.335 4.320 -0.001 0.000 0.198 106 K C 1.470 178.304 176.600 0.391 0.000 1.045 106 K CA 0.139 56.530 56.287 0.174 0.000 0.988 106 K CB 0.025 32.447 32.500 -0.129 0.000 0.783 106 K HN -0.003 nan 8.250 nan 0.000 0.484 107 F N 2.454 122.504 119.950 0.167 0.000 2.045 107 F HA -0.254 4.272 4.527 -0.001 0.000 0.297 107 F C -0.752 175.134 175.800 0.142 0.000 1.114 107 F CA 1.859 59.978 58.000 0.199 0.000 1.207 107 F CB -1.130 37.978 39.000 0.180 0.000 0.964 107 F HN 0.079 nan 8.300 nan 0.000 0.486 108 P HA -0.196 nan 4.420 nan 0.000 0.216 108 P C 0.370 177.757 177.300 0.145 0.000 1.150 108 P CA 1.436 64.644 63.100 0.179 0.000 0.837 108 P CB -0.355 31.378 31.700 0.055 0.000 0.786 112 E N -0.055 120.104 120.200 -0.068 0.000 2.072 112 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 112 E C 1.761 178.168 176.600 -0.321 0.000 0.985 112 E CA 1.952 58.263 56.400 -0.149 0.000 0.801 112 E CB -0.046 29.604 29.700 -0.084 0.000 0.750 112 E HN 0.694 nan 8.360 nan 0.000 0.452 113 W N 1.127 121.949 121.300 -0.797 0.000 2.353 113 W HA -0.224 4.435 4.660 -0.001 0.000 0.319 113 W C 1.741 177.959 176.519 -0.501 0.000 1.207 113 W CA 1.357 58.204 57.345 -0.830 0.000 1.291 113 W CB -1.034 28.004 29.460 -0.703 0.000 1.159 113 W HN 0.081 nan 8.180 nan 0.000 0.478 114 Y N 0.697 120.714 120.300 -0.471 0.000 2.165 114 Y HA -0.273 4.277 4.550 -0.001 0.000 0.286 114 Y C 2.799 178.303 175.900 -0.659 0.000 1.155 114 Y CA 2.642 60.281 58.100 -0.768 0.000 1.164 114 Y CB -1.294 36.750 38.460 -0.694 0.000 0.978 114 Y HN -0.154 nan 8.280 nan 0.000 0.513 115 T N 0.009 114.463 114.554 -0.166 0.000 2.652 115 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 115 T C 1.846 176.536 174.700 -0.018 0.000 1.039 115 T CA 1.804 63.870 62.100 -0.056 0.000 1.153 115 T CB -0.255 68.609 68.868 -0.007 0.000 0.863 115 T HN 0.272 nan 8.240 nan 0.000 0.428 116 K N 1.140 121.523 120.400 -0.029 0.000 2.063 116 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 116 K C 2.825 179.458 176.600 0.053 0.000 1.048 116 K CA 1.698 58.004 56.287 0.031 0.000 0.928 116 K CB -0.220 32.312 32.500 0.053 0.000 0.713 116 K HN 0.417 nan 8.250 nan 0.000 0.442 117 S N -0.153 115.544 115.700 -0.005 0.000 2.425 117 S HA -0.094 4.376 4.470 -0.001 0.000 0.225 117 S C 1.740 176.453 174.600 0.188 0.000 1.024 117 S CA 0.585 58.816 58.200 0.052 0.000 0.951 117 S CB -0.423 62.723 63.200 -0.089 0.000 0.796 117 S HN 0.383 nan 8.310 nan 0.000 0.498 118 H N 0.889 119.998 119.070 0.064 0.000 2.353 118 H HA 0.028 4.583 4.556 -0.001 0.000 0.300 118 H C 2.498 177.907 175.328 0.135 0.000 1.090 118 H CA 0.709 56.803 56.048 0.077 0.000 1.327 118 H CB -0.461 29.220 29.762 -0.135 0.000 1.383 118 H HN 0.593 nan 8.280 nan 0.000 0.508 119 G N 0.492 109.426 108.800 0.223 0.000 2.432 119 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 119 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 119 G C 1.619 176.594 174.900 0.125 0.000 1.135 119 G CA 0.401 45.595 45.100 0.157 0.000 0.767 119 G HN 0.240 nan 8.290 nan 0.000 0.550 120 L N -0.288 121.010 121.223 0.126 0.000 2.156 120 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 120 L C 2.772 179.698 176.870 0.095 0.000 1.095 120 L CA 0.292 55.194 54.840 0.103 0.000 0.770 120 L CB -0.170 41.953 42.059 0.105 0.000 0.914 120 L HN 0.203 nan 8.230 nan 0.000 0.439 121 L N -0.645 120.647 121.223 0.116 0.000 2.072 121 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 121 L C 2.419 179.325 176.870 0.059 0.000 1.079 121 L CA 1.062 55.948 54.840 0.076 0.000 0.752 121 L CB -0.339 41.756 42.059 0.061 0.000 0.906 121 L HN 0.172 nan 8.230 nan 0.000 0.436 122 I N 0.081 120.702 120.570 0.085 0.000 2.315 122 I HA -0.302 3.867 4.170 -0.001 0.000 0.251 122 I C 2.337 178.475 176.117 0.034 0.000 1.125 122 I CA 1.394 62.720 61.300 0.044 0.000 1.392 122 I CB -0.290 37.750 38.000 0.067 0.000 1.065 122 I HN 0.288 nan 8.210 nan 0.000 0.424 123 E N 0.171 120.400 120.200 0.048 0.000 2.204 123 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 123 E C 2.045 178.663 176.600 0.031 0.000 0.989 123 E CA 0.657 57.081 56.400 0.039 0.000 0.824 123 E CB 0.004 29.732 29.700 0.046 0.000 0.756 123 E HN 0.469 nan 8.360 nan 0.000 0.477 124 Q N -0.421 119.397 119.800 0.030 0.000 2.369 124 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 124 Q C 0.737 176.748 176.000 0.017 0.000 0.963 124 Q CA 0.889 56.705 55.803 0.022 0.000 0.894 124 Q CB 0.431 29.181 28.738 0.021 0.000 0.965 124 Q HN 0.335 nan 8.270 nan 0.000 0.475 125 G N 1.818 110.628 108.800 0.017 0.000 2.587 125 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.274 125 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.274 125 G C -0.466 174.447 174.900 0.022 0.000 1.046 125 G CA -0.219 44.891 45.100 0.018 0.000 1.308 125 G HN 0.248 nan 8.290 nan 0.000 0.529 126 I N 3.113 123.699 120.570 0.027 0.000 2.328 126 I HA 0.349 4.518 4.170 -0.001 0.000 0.287 126 I C -1.980 174.199 176.117 0.104 0.000 1.012 126 I CA -2.426 58.899 61.300 0.042 0.000 1.195 126 I CB 1.987 39.998 38.000 0.019 0.000 1.350 126 I HN 0.081 nan 8.210 nan 0.000 0.464 127 P HA 0.201 nan 4.420 nan 0.000 0.284 127 P C 0.329 177.627 177.300 -0.003 0.000 1.253 127 P CA -0.782 62.346 63.100 0.046 0.000 0.800 127 P CB 1.201 32.896 31.700 -0.007 0.000 0.961 128 K N 3.204 123.483 120.400 -0.201 0.000 2.074 128 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 128 K C 1.714 178.178 176.600 -0.226 0.000 1.048 128 K CA 2.097 58.113 56.287 -0.452 0.000 0.926 128 K CB -0.811 31.010 32.500 -1.132 0.000 0.713 128 K HN 0.418 nan 8.250 nan 0.000 0.444 129 A N 1.057 123.769 122.820 -0.180 0.000 2.024 129 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 129 A C 1.714 179.253 177.584 -0.076 0.000 1.164 129 A CA 1.500 53.465 52.037 -0.118 0.000 0.643 129 A CB -0.295 18.648 19.000 -0.096 0.000 0.806 129 A HN 0.245 nan 8.150 nan 0.000 0.451 130 K N -0.381 119.985 120.400 -0.058 0.000 2.426 130 K HA 0.200 4.520 4.320 -0.001 0.000 0.193 130 K C 1.536 178.116 176.600 -0.032 0.000 1.028 130 K CA 0.184 56.449 56.287 -0.037 0.000 1.047 130 K CB -0.171 32.315 32.500 -0.023 0.000 0.821 130 K HN 0.540 nan 8.250 nan 0.000 0.513 131 L N 0.822 122.024 121.223 -0.036 0.000 2.131 131 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 131 L C 2.574 179.424 176.870 -0.034 0.000 1.092 131 L CA 1.222 56.045 54.840 -0.027 0.000 0.759 131 L CB -0.416 41.634 42.059 -0.015 0.000 0.903 131 L HN 0.138 nan 8.230 nan 0.000 0.435 132 K N 0.677 121.055 120.400 -0.038 0.000 2.009 132 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 132 K C 1.957 178.538 176.600 -0.031 0.000 1.049 132 K CA 1.797 58.063 56.287 -0.035 0.000 0.929 132 K CB -0.016 32.463 32.500 -0.035 0.000 0.714 132 K HN 0.310 nan 8.250 nan 0.000 0.440 133 E N 0.387 120.570 120.200 -0.028 0.000 2.038 133 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 133 E C 2.158 178.744 176.600 -0.023 0.000 1.000 133 E CA 1.718 58.103 56.400 -0.024 0.000 0.803 133 E CB -0.238 29.449 29.700 -0.022 0.000 0.750 133 E HN 0.340 nan 8.360 nan 0.000 0.448 134 I N 0.786 121.342 120.570 -0.024 0.000 2.127 134 I HA -0.298 3.872 4.170 -0.001 0.000 0.241 134 I C 2.441 178.541 176.117 -0.028 0.000 1.075 134 I CA 1.021 62.306 61.300 -0.024 0.000 1.334 134 I CB -0.286 37.699 38.000 -0.025 0.000 1.040 134 I HN -0.011 nan 8.210 nan 0.000 0.405 135 V N 0.866 120.759 119.914 -0.034 0.000 2.343 135 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 135 V C 2.679 178.751 176.094 -0.036 0.000 1.051 135 V CA 1.987 64.264 62.300 -0.039 0.000 1.036 135 V CB -1.069 30.725 31.823 -0.049 0.000 0.654 135 V HN 0.525 nan 8.190 nan 0.000 0.451 136 A N 1.336 124.138 122.820 -0.031 0.000 1.940 136 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 136 A C 1.755 179.326 177.584 -0.021 0.000 1.176 136 A CA 2.072 54.094 52.037 -0.025 0.000 0.631 136 A CB -0.604 18.384 19.000 -0.021 0.000 0.814 136 A HN 0.750 nan 8.150 nan 0.000 0.446 137 D N -0.360 120.028 120.400 -0.019 0.000 2.340 137 D HA 0.100 4.739 4.640 -0.001 0.000 0.217 137 D C 0.865 177.155 176.300 -0.017 0.000 1.081 137 D CA 0.493 54.484 54.000 -0.015 0.000 0.842 137 D CB -0.632 40.161 40.800 -0.012 0.000 0.934 137 D HN 0.401 nan 8.370 nan 0.000 0.511 138 S N -0.589 115.097 115.700 -0.024 0.000 2.634 138 S HA 0.156 4.626 4.470 -0.001 0.000 0.261 138 S C 0.428 175.011 174.600 -0.027 0.000 1.271 138 S CA -0.668 57.516 58.200 -0.026 0.000 0.985 138 S CB 1.137 64.318 63.200 -0.032 0.000 0.968 138 S HN -0.024 nan 8.310 nan 0.000 0.568 139 D N 0.512 120.894 120.400 -0.029 0.000 2.491 139 D HA 0.230 4.870 4.640 -0.001 0.000 0.228 139 D C 0.531 176.794 176.300 -0.062 0.000 1.183 139 D CA -0.116 53.866 54.000 -0.030 0.000 0.827 139 D CB 0.399 41.194 40.800 -0.009 0.000 0.989 139 D HN 0.286 nan 8.370 nan 0.000 0.494 143 K N 1.198 121.516 120.400 -0.136 0.000 2.469 143 K HA 0.045 4.365 4.320 -0.001 0.000 0.274 143 K C 0.033 176.709 176.600 0.127 0.000 0.983 143 K CA 0.070 56.317 56.287 -0.067 0.000 0.974 143 K CB 0.589 32.977 32.500 -0.187 0.000 0.913 143 K HN 0.525 nan 8.250 nan 0.000 0.493 144 E N 0.721 120.972 120.200 0.086 0.000 2.529 144 E HA -0.078 4.271 4.350 -0.001 0.000 0.259 144 E C 0.524 177.173 176.600 0.082 0.000 0.966 144 E CA 0.866 57.328 56.400 0.104 0.000 0.937 144 E CB 0.082 29.824 29.700 0.071 0.000 0.923 144 E HN 0.745 nan 8.360 nan 0.000 0.468 145 G N 3.638 112.461 108.800 0.038 0.000 2.141 145 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.242 145 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.242 145 G C 0.308 175.248 174.900 0.067 0.000 0.982 145 G CA 0.526 45.636 45.100 0.017 0.000 0.662 145 G HN 0.787 nan 8.290 nan 0.000 0.527 146 Y N -0.360 120.028 120.300 0.147 0.000 2.352 146 Y HA 0.283 4.833 4.550 -0.001 0.000 0.292 146 Y C 2.101 178.282 175.900 0.469 0.000 1.136 146 Y CA 1.426 59.703 58.100 0.296 0.000 1.227 146 Y CB -0.361 38.276 38.460 0.294 0.000 0.991 146 Y HN 0.332 nan 8.280 nan 0.000 0.545 147 E N 0.730 120.688 120.200 -0.404 0.000 2.152 147 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 147 E C 2.089 178.768 176.600 0.133 0.000 0.983 147 E CA 1.121 57.462 56.400 -0.099 0.000 0.818 147 E CB -0.248 29.261 29.700 -0.318 0.000 0.758 147 E HN 0.444 nan 8.360 nan 0.000 0.467 148 N N -0.534 118.218 118.700 0.087 0.000 2.207 148 N HA -0.133 4.607 4.740 -0.001 0.000 0.182 148 N C 1.617 177.237 175.510 0.184 0.000 1.020 148 N CA 0.771 53.893 53.050 0.120 0.000 0.858 148 N CB -0.221 38.317 38.487 0.086 0.000 0.991 148 N HN 0.185 nan 8.380 nan 0.000 0.427 149 F N 1.010 121.001 119.950 0.067 0.000 2.026 149 F HA -0.171 4.356 4.527 -0.001 0.000 0.296 149 F C 1.958 177.776 175.800 0.031 0.000 1.133 149 F CA 1.634 59.633 58.000 -0.001 0.000 1.188 149 F CB -0.815 38.126 39.000 -0.098 0.000 0.968 149 F HN -0.083 nan 8.300 nan 0.000 0.476 150 F N 0.708 120.813 119.950 0.257 0.000 2.171 150 F HA -0.008 4.519 4.527 -0.001 0.000 0.300 150 F C 2.670 178.577 175.800 0.179 0.000 1.090 150 F CA 1.420 59.544 58.000 0.207 0.000 1.293 150 F CB -1.369 37.874 39.000 0.405 0.000 1.013 150 F HN 0.108 nan 8.300 nan 0.000 0.486 151 G N -0.377 108.627 108.800 0.339 0.000 2.402 151 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 151 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 151 G C 1.846 176.789 174.900 0.073 0.000 1.162 151 G CA 0.479 45.677 45.100 0.163 0.000 0.777 151 G HN 0.062 nan 8.290 nan 0.000 0.539 152 K N 0.374 120.819 120.400 0.074 0.000 2.097 152 K HA 0.115 4.434 4.320 -0.001 0.000 0.205 152 K C 2.496 179.165 176.600 0.114 0.000 1.050 152 K CA 0.511 56.859 56.287 0.102 0.000 0.938 152 K CB -0.663 31.873 32.500 0.060 0.000 0.718 152 K HN 0.359 nan 8.250 nan 0.000 0.442 153 L N 0.598 121.815 121.223 -0.009 0.000 2.027 153 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 153 L C 2.677 179.580 176.870 0.056 0.000 1.074 153 L CA 1.133 55.963 54.840 -0.018 0.000 0.745 153 L CB -0.438 41.514 42.059 -0.178 0.000 0.898 153 L HN 0.116 nan 8.230 nan 0.000 0.433 154 Q N 0.221 120.047 119.800 0.043 0.000 2.084 154 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 154 Q C 2.195 178.158 176.000 -0.062 0.000 0.978 154 Q CA 1.700 57.483 55.803 -0.032 0.000 0.844 154 Q CB -0.262 28.297 28.738 -0.298 0.000 0.898 154 Q HN 0.379 nan 8.270 nan 0.000 0.426 155 Q N -1.045 118.714 119.800 -0.068 0.000 2.135 155 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 155 Q C 0.815 176.654 176.000 -0.268 0.000 0.981 155 Q CA 1.803 57.511 55.803 -0.158 0.000 0.856 155 Q CB 0.010 28.663 28.738 -0.142 0.000 0.902 155 Q HN 0.655 nan 8.270 nan 0.000 0.425 156 H N -2.145 116.912 119.070 -0.021 0.000 2.586 156 H HA 0.254 4.810 4.556 -0.001 0.000 0.273 156 H C 0.681 176.007 175.328 -0.002 0.000 0.997 156 H CA 0.517 56.559 56.048 -0.010 0.000 1.177 156 H CB 0.875 30.632 29.762 -0.009 0.000 1.471 156 H HN 0.440 nan 8.280 nan 0.000 0.538 157 G N 1.351 110.192 108.800 0.068 0.000 2.249 157 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.273 157 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.273 157 G C -0.111 174.837 174.900 0.081 0.000 1.036 157 G CA 0.032 45.168 45.100 0.059 0.000 0.824 157 G HN 0.226 nan 8.290 nan 0.000 0.504 158 I N 0.639 121.264 120.570 0.091 0.000 2.517 158 I HA 0.178 4.347 4.170 -0.001 0.000 0.285 158 I C -1.667 174.519 176.117 0.116 0.000 1.106 158 I CA -2.885 58.466 61.300 0.085 0.000 1.402 158 I CB 0.173 38.204 38.000 0.052 0.000 1.399 158 I HN -0.096 nan 8.210 nan 0.000 0.535 159 P HA 0.071 nan 4.420 nan 0.000 0.264 159 P C -0.645 176.818 177.300 0.271 0.000 1.193 159 P CA 0.204 63.433 63.100 0.214 0.000 0.763 159 P CB 0.573 32.383 31.700 0.184 0.000 0.810 160 V N 5.144 125.253 119.914 0.325 0.000 2.483 160 V HA 0.379 4.499 4.120 -0.001 0.000 0.297 160 V C -0.698 175.631 176.094 0.392 0.000 1.027 160 V CA -0.429 62.075 62.300 0.340 0.000 0.855 160 V CB 1.408 33.407 31.823 0.293 0.000 0.995 160 V HN 0.369 nan 8.190 nan 0.000 0.424 161 F N 6.245 126.328 119.950 0.222 0.000 2.325 161 F HA 0.623 5.150 4.527 -0.001 0.000 0.369 161 F C -0.065 175.846 175.800 0.185 0.000 1.095 161 F CA -0.620 57.424 58.000 0.072 0.000 1.082 161 F CB 0.729 39.746 39.000 0.030 0.000 1.289 161 F HN 0.365 nan 8.300 nan 0.000 0.462 162 I N 6.775 127.325 120.570 -0.035 0.000 2.352 162 I HA 0.150 4.320 4.170 -0.001 0.000 0.290 162 I C -0.970 175.094 176.117 -0.087 0.000 1.036 162 I CA -0.389 60.947 61.300 0.059 0.000 1.336 162 I CB 0.698 38.760 38.000 0.104 0.000 1.407 162 I HN 0.432 nan 8.210 nan 0.000 0.497 163 F N 7.048 126.947 119.950 -0.086 0.000 2.513 163 F HA 0.480 5.007 4.527 -0.001 0.000 0.358 163 F C -0.397 175.411 175.800 0.013 0.000 1.118 163 F CA -1.100 56.847 58.000 -0.088 0.000 1.037 163 F CB 1.311 40.413 39.000 0.169 0.000 1.276 163 F HN 0.322 nan 8.300 nan 0.000 0.446 164 S N 3.797 119.610 115.700 0.187 0.000 2.557 164 S HA 0.723 5.192 4.470 -0.001 0.000 0.291 164 S C 0.396 174.991 174.600 -0.008 0.000 1.116 164 S CA 0.017 58.241 58.200 0.040 0.000 0.992 164 S CB 1.554 64.775 63.200 0.035 0.000 1.028 164 S HN 0.795 nan 8.310 nan 0.000 0.484 165 A N 3.868 126.655 122.820 -0.056 0.000 2.238 165 A HA 0.434 4.754 4.320 -0.001 0.000 0.208 165 A C 1.195 178.826 177.584 0.078 0.000 1.177 165 A CA 0.578 52.587 52.037 -0.048 0.000 0.804 165 A CB -0.870 18.071 19.000 -0.098 0.000 0.823 165 A HN 0.917 nan 8.150 nan 0.000 0.482 166 G N -0.323 108.503 108.800 0.043 0.000 2.514 166 G HA2 0.430 4.389 3.960 -0.001 0.000 0.245 166 G HA3 0.430 4.389 3.960 -0.001 0.000 0.245 166 G C -0.052 174.851 174.900 0.004 0.000 1.488 166 G CA -0.512 44.617 45.100 0.048 0.000 1.063 166 G HN 0.253 nan 8.290 nan 0.000 0.557 167 I N 0.747 121.282 120.570 -0.059 0.000 2.355 167 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 167 I C 1.543 177.457 176.117 -0.338 0.000 0.999 167 I CA -0.419 60.813 61.300 -0.113 0.000 1.163 167 I CB 1.902 39.875 38.000 -0.045 0.000 1.316 167 I HN 0.593 nan 8.210 nan 0.000 0.454 168 G N 3.780 112.180 108.800 -0.667 0.000 2.408 168 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 168 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 168 G C 0.851 175.291 174.900 -0.767 0.000 1.150 168 G CA 0.650 45.002 45.100 -1.246 0.000 0.776 168 G HN 0.643 nan 8.290 nan 0.000 0.542 169 D N 0.094 120.240 120.400 -0.423 0.000 2.178 169 D HA -0.046 4.594 4.640 -0.001 0.000 0.202 169 D C 2.590 178.825 176.300 -0.109 0.000 0.974 169 D CA 0.533 54.495 54.000 -0.063 0.000 0.841 169 D CB -0.062 40.794 40.800 0.093 0.000 0.953 169 D HN 0.236 nan 8.370 nan 0.000 0.478 170 V N 0.849 120.662 119.914 -0.170 0.000 2.270 170 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 170 V C 2.350 178.296 176.094 -0.248 0.000 1.043 170 V CA 1.077 63.281 62.300 -0.160 0.000 1.014 170 V CB -0.545 31.201 31.823 -0.129 0.000 0.645 170 V HN 0.250 nan 8.190 nan 0.000 0.447 171 L N -0.082 120.905 121.223 -0.393 0.000 2.013 171 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 171 L C 2.652 179.154 176.870 -0.612 0.000 1.073 171 L CA 2.061 56.482 54.840 -0.698 0.000 0.753 171 L CB -0.331 41.228 42.059 -0.834 0.000 0.890 171 L HN 0.413 nan 8.230 nan 0.000 0.432 172 E N -0.545 119.393 120.200 -0.437 0.000 2.077 172 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 172 E C 2.009 178.490 176.600 -0.199 0.000 0.989 172 E CA 1.306 57.483 56.400 -0.372 0.000 0.800 172 E CB 0.020 29.693 29.700 -0.044 0.000 0.746 172 E HN 0.452 nan 8.360 nan 0.000 0.452 173 E N 0.647 120.767 120.200 -0.134 0.000 2.072 173 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 173 E C 1.993 178.526 176.600 -0.112 0.000 0.985 173 E CA 0.735 57.085 56.400 -0.084 0.000 0.801 173 E CB -0.080 29.584 29.700 -0.061 0.000 0.750 173 E HN 0.003 nan 8.360 nan 0.000 0.452 174 V N 1.759 121.579 119.914 -0.155 0.000 2.255 174 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 174 V C 2.488 178.489 176.094 -0.156 0.000 1.051 174 V CA 2.157 64.381 62.300 -0.128 0.000 1.018 174 V CB -0.852 30.930 31.823 -0.069 0.000 0.641 174 V HN 0.534 nan 8.190 nan 0.000 0.445 175 I N -0.844 119.578 120.570 -0.246 0.000 2.394 175 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 175 I C 2.578 178.583 176.117 -0.187 0.000 1.136 175 I CA 1.910 63.033 61.300 -0.295 0.000 1.425 175 I CB -0.578 37.138 38.000 -0.473 0.000 1.079 175 I HN 0.174 nan 8.210 nan 0.000 0.425 176 R N 1.323 121.775 120.500 -0.079 0.000 2.062 176 R HA -0.120 4.220 4.340 -0.001 0.000 0.229 176 R C 2.281 178.565 176.300 -0.027 0.000 1.128 176 R CA 1.601 57.713 56.100 0.021 0.000 0.960 176 R CB -0.291 30.068 30.300 0.098 0.000 0.855 176 R HN 0.510 nan 8.270 nan 0.000 0.432 177 Q N -0.175 119.599 119.800 -0.044 0.000 2.170 177 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 177 Q C 1.876 177.856 176.000 -0.035 0.000 0.976 177 Q CA 1.380 57.161 55.803 -0.036 0.000 0.858 177 Q CB -0.005 28.709 28.738 -0.041 0.000 0.907 177 Q HN 0.437 nan 8.270 nan 0.000 0.433 178 A N 0.394 123.173 122.820 -0.067 0.000 2.206 178 A HA 0.213 4.533 4.320 -0.001 0.000 0.211 178 A C 1.559 179.159 177.584 0.025 0.000 1.158 178 A CA 0.772 52.786 52.037 -0.038 0.000 0.761 178 A CB -0.473 18.423 19.000 -0.173 0.000 0.801 178 A HN 0.466 nan 8.150 nan 0.000 0.473 179 G N -1.233 107.551 108.800 -0.027 0.000 2.179 179 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 179 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 179 G C 0.700 175.514 174.900 -0.144 0.000 1.010 179 G CA 0.944 46.028 45.100 -0.027 0.000 0.736 179 G HN 1.664 nan 8.290 nan 0.000 0.513 180 V N -3.870 115.856 119.914 -0.312 0.000 3.276 180 V HA 0.489 4.609 4.120 -0.001 0.000 0.319 180 V C 0.673 176.295 176.094 -0.787 0.000 1.427 180 V CA -0.461 61.442 62.300 -0.661 0.000 1.102 180 V CB 0.006 31.482 31.823 -0.580 0.000 1.020 180 V HN 0.454 nan 8.190 nan 0.000 0.456 181 Y N 3.930 123.863 120.300 -0.611 0.000 2.736 181 Y HA 0.464 5.014 4.550 -0.001 0.000 0.339 181 Y C 0.556 176.327 175.900 -0.216 0.000 1.301 181 Y CA -1.610 56.278 58.100 -0.352 0.000 1.676 181 Y CB -1.188 37.142 38.460 -0.216 0.000 1.725 181 Y HN 0.421 nan 8.280 nan 0.000 0.466 182 H N 0.299 119.479 119.070 0.184 0.000 2.544 182 H HA 0.096 4.652 4.556 -0.001 0.000 0.365 182 H C 1.510 176.870 175.328 0.052 0.000 1.268 182 H CA 0.517 56.617 56.048 0.087 0.000 1.400 182 H CB 0.861 30.701 29.762 0.130 0.000 1.538 182 H HN 0.425 nan 8.280 nan 0.000 0.597 183 S N 0.706 116.498 115.700 0.153 0.000 2.419 183 S HA -0.215 4.255 4.470 -0.001 0.000 0.233 183 S C 1.380 176.057 174.600 0.128 0.000 1.016 183 S CA 1.173 59.417 58.200 0.073 0.000 0.974 183 S CB -0.310 62.916 63.200 0.043 0.000 0.786 183 S HN 0.761 nan 8.310 nan 0.000 0.492 184 N N 1.640 120.451 118.700 0.185 0.000 2.573 184 N HA -0.040 4.699 4.740 -0.001 0.000 0.187 184 N C -0.029 175.643 175.510 0.269 0.000 1.107 184 N CA 0.349 53.522 53.050 0.205 0.000 0.918 184 N CB -0.437 38.160 38.487 0.183 0.000 0.966 184 N HN 0.389 nan 8.380 nan 0.000 0.448 185 V N 1.167 121.268 119.914 0.310 0.000 2.350 185 V HA 0.230 4.349 4.120 -0.001 0.000 0.276 185 V C 0.162 176.447 176.094 0.318 0.000 1.028 185 V CA -0.859 61.659 62.300 0.364 0.000 0.860 185 V CB 1.399 33.508 31.823 0.477 0.000 0.990 185 V HN 0.125 nan 8.190 nan 0.000 0.453 186 K N 4.075 124.593 120.400 0.196 0.000 2.235 186 K HA 0.612 4.932 4.320 -0.001 0.000 0.266 186 K C -1.322 175.210 176.600 -0.114 0.000 0.980 186 K CA -0.478 55.835 56.287 0.044 0.000 0.849 186 K CB 1.920 34.362 32.500 -0.097 0.000 1.098 186 K HN 0.471 nan 8.250 nan 0.000 0.445 187 V N 4.817 124.705 119.914 -0.043 0.000 2.350 187 V HA 0.251 4.371 4.120 -0.001 0.000 0.276 187 V C -0.367 175.675 176.094 -0.087 0.000 1.028 187 V CA -0.820 61.428 62.300 -0.087 0.000 0.860 187 V CB 1.574 33.401 31.823 0.008 0.000 0.990 187 V HN 0.455 nan 8.190 nan 0.000 0.453 188 V N 4.893 124.634 119.914 -0.290 0.000 2.334 188 V HA 0.693 4.812 4.120 -0.001 0.000 0.281 188 V C 0.110 176.249 176.094 0.074 0.000 1.016 188 V CA 0.246 62.455 62.300 -0.152 0.000 0.832 188 V CB 1.388 32.896 31.823 -0.525 0.000 0.999 188 V HN 0.943 nan 8.190 nan 0.000 0.439 189 S N 3.912 119.736 115.700 0.208 0.000 2.843 189 S HA 0.460 4.930 4.470 -0.001 0.000 0.301 189 S C -1.135 173.517 174.600 0.088 0.000 1.206 189 S CA -0.806 57.416 58.200 0.037 0.000 0.875 189 S CB 1.669 64.710 63.200 -0.266 0.000 1.248 189 S HN 0.643 nan 8.310 nan 0.000 0.555 190 N N 1.726 120.414 118.700 -0.021 0.000 2.448 190 N HA 0.338 5.077 4.740 -0.001 0.000 0.250 190 N C -1.056 174.510 175.510 0.095 0.000 1.136 190 N CA 0.246 53.357 53.050 0.101 0.000 0.953 190 N CB -0.304 38.209 38.487 0.045 0.000 1.251 190 N HN 0.329 nan 8.380 nan 0.000 0.502 194 F N 1.831 121.716 119.950 -0.107 0.000 2.492 194 F HA 0.389 4.916 4.527 -0.000 0.000 0.327 194 F C 1.023 176.787 175.800 -0.060 0.000 1.079 194 F CA -0.701 57.245 58.000 -0.090 0.000 0.967 194 F CB 1.230 40.183 39.000 -0.080 0.000 1.169 194 F HN 0.196 nan 8.300 nan 0.000 0.472 195 D N 0.158 120.637 120.400 0.133 0.000 2.469 195 D HA 0.091 4.731 4.640 -0.001 0.000 0.278 195 D C 0.939 177.277 176.300 0.063 0.000 1.231 195 D CA -0.251 53.789 54.000 0.068 0.000 1.075 195 D CB 0.254 41.077 40.800 0.038 0.000 1.121 195 D HN 0.479 nan 8.370 nan 0.000 0.571 196 E N -0.346 119.874 120.200 0.033 0.000 2.070 196 E HA -0.189 4.161 4.350 -0.001 0.000 0.197 196 E C 1.207 177.813 176.600 0.010 0.000 1.004 196 E CA 1.134 57.545 56.400 0.018 0.000 0.805 196 E CB -0.402 29.304 29.700 0.011 0.000 0.744 196 E HN 0.462 nan 8.360 nan 0.000 0.451 197 N N 0.126 118.834 118.700 0.014 0.000 2.515 197 N HA 0.002 4.742 4.740 -0.001 0.000 0.191 197 N C 0.756 176.262 175.510 -0.007 0.000 1.182 197 N CA 0.862 53.913 53.050 0.002 0.000 0.879 197 N CB 0.570 39.061 38.487 0.007 0.000 0.984 197 N HN 0.258 nan 8.380 nan 0.000 0.453 198 G N 0.486 109.288 108.800 0.002 0.000 2.273 198 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.280 198 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.280 198 G C -0.279 174.650 174.900 0.048 0.000 1.047 198 G CA 0.133 45.202 45.100 -0.052 0.000 0.869 198 G HN 0.195 nan 8.290 nan 0.000 0.502 199 V N 0.961 120.978 119.914 0.171 0.000 2.448 199 V HA 0.561 4.680 4.120 -0.001 0.000 0.295 199 V C 0.771 176.998 176.094 0.222 0.000 1.025 199 V CA -0.996 61.420 62.300 0.192 0.000 0.859 199 V CB 1.708 33.578 31.823 0.077 0.000 0.988 199 V HN 0.617 nan 8.190 nan 0.000 0.431 200 L N 5.631 126.955 121.223 0.168 0.000 2.706 200 L HA 0.000 4.340 4.340 -0.001 0.000 0.282 200 L C 1.135 177.905 176.870 -0.166 0.000 1.219 200 L CA 1.163 55.861 54.840 -0.236 0.000 0.935 200 L CB -0.001 41.889 42.059 -0.281 0.000 1.204 200 L HN 0.900 nan 8.230 nan 0.000 0.491 201 K N 3.270 123.535 120.400 -0.226 0.000 2.481 201 K HA 0.608 4.928 4.320 -0.001 0.000 0.210 201 K C 0.395 176.929 176.600 -0.109 0.000 1.161 201 K CA 0.109 56.327 56.287 -0.115 0.000 1.023 201 K CB 0.613 33.078 32.500 -0.058 0.000 0.971 201 K HN 0.731 nan 8.250 nan 0.000 0.577 202 G N 0.236 108.903 108.800 -0.222 0.000 2.325 202 G HA2 0.380 4.340 3.960 -0.001 0.000 0.295 202 G HA3 0.380 4.340 3.960 -0.001 0.000 0.295 202 G C -2.060 172.647 174.900 -0.322 0.000 1.274 202 G CA -0.963 44.077 45.100 -0.099 0.000 0.857 202 G HN 0.010 nan 8.290 nan 0.000 0.499 203 F N 0.694 120.586 119.950 -0.096 0.000 2.563 203 F HA 0.623 5.150 4.527 -0.001 0.000 0.316 203 F C 0.517 176.301 175.800 -0.027 0.000 1.076 203 F CA -0.694 57.247 58.000 -0.098 0.000 0.921 203 F CB 2.637 41.579 39.000 -0.098 0.000 1.209 203 F HN 0.226 nan 8.300 nan 0.000 0.462 204 K N 1.348 121.836 120.400 0.147 0.000 2.144 204 K HA 0.626 4.946 4.320 -0.001 0.000 0.270 204 K C 0.556 177.242 176.600 0.144 0.000 1.005 204 K CA 0.148 56.502 56.287 0.111 0.000 0.932 204 K CB 1.072 33.621 32.500 0.082 0.000 1.021 204 K HN 0.862 nan 8.250 nan 0.000 0.462 205 G N 1.831 110.691 108.800 0.101 0.000 2.539 205 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.256 205 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.256 205 G C -0.907 174.055 174.900 0.102 0.000 1.233 205 G CA -0.401 44.756 45.100 0.094 0.000 0.936 205 G HN 0.635 nan 8.290 nan 0.000 0.571 206 E N -0.283 119.976 120.200 0.098 0.000 2.191 206 E HA 0.497 4.847 4.350 -0.001 0.000 0.278 206 E C 0.112 176.762 176.600 0.083 0.000 0.972 206 E CA -0.978 55.477 56.400 0.092 0.000 0.804 206 E CB 2.048 31.802 29.700 0.089 0.000 1.110 206 E HN 0.600 nan 8.360 nan 0.000 0.394 207 L N 3.877 125.138 121.223 0.063 0.000 2.578 207 L HA 0.019 4.358 4.340 -0.001 0.000 0.279 207 L C -0.883 175.945 176.870 -0.071 0.000 1.227 207 L CA 0.951 55.792 54.840 0.002 0.000 0.900 207 L CB 0.013 42.065 42.059 -0.010 0.000 1.144 207 L HN 0.446 nan 8.230 nan 0.000 0.496 208 I N 6.021 126.521 120.570 -0.117 0.000 2.321 208 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 208 I C -0.145 175.693 176.117 -0.466 0.000 0.998 208 I CA -0.539 60.636 61.300 -0.207 0.000 1.227 208 I CB 0.801 38.797 38.000 -0.007 0.000 1.368 208 I HN 0.822 nan 8.210 nan 0.000 0.466 209 H N 3.268 122.007 119.070 -0.552 0.000 3.024 209 H HA 0.390 4.946 4.556 -0.001 0.000 0.305 209 H C 0.482 175.506 175.328 -0.506 0.000 1.506 209 H CA -0.907 54.645 56.048 -0.827 0.000 1.324 209 H CB 0.748 29.856 29.762 -1.091 0.000 1.925 209 H HN 0.117 nan 8.280 nan 0.000 0.661 210 V N -0.449 119.318 119.914 -0.244 0.000 2.594 210 V HA -0.129 3.990 4.120 -0.001 0.000 0.253 210 V C 0.537 176.398 176.094 -0.389 0.000 1.069 210 V CA 1.778 63.839 62.300 -0.399 0.000 1.082 210 V CB -0.944 30.534 31.823 -0.576 0.000 0.680 210 V HN 0.634 nan 8.190 nan 0.000 0.469 211 F N 1.030 120.975 119.950 -0.008 0.000 2.731 211 F HA 0.303 4.830 4.527 -0.001 0.000 0.298 211 F C 1.458 177.129 175.800 -0.216 0.000 1.106 211 F CA 0.152 58.077 58.000 -0.124 0.000 1.329 211 F CB -0.354 38.534 39.000 -0.186 0.000 1.100 211 F HN 0.478 nan 8.300 nan 0.000 0.592 212 N N 0.082 118.536 118.700 -0.409 0.000 2.389 212 N HA 0.026 4.766 4.740 -0.001 0.000 0.260 212 N C 0.716 176.223 175.510 -0.006 0.000 1.191 212 N CA -0.022 52.976 53.050 -0.085 0.000 0.885 212 N CB -0.289 38.042 38.487 -0.259 0.000 1.162 212 N HN 0.113 nan 8.380 nan 0.000 0.512 213 K N -0.317 120.060 120.400 -0.038 0.000 2.283 213 K HA -0.175 4.145 4.320 -0.001 0.000 0.202 213 K C 1.246 178.033 176.600 0.311 0.000 1.048 213 K CA 0.820 57.099 56.287 -0.013 0.000 0.948 213 K CB -0.232 32.036 32.500 -0.386 0.000 0.742 213 K HN 0.414 nan 8.250 nan 0.000 0.458 214 H N 2.189 121.365 119.070 0.176 0.000 2.319 214 H HA -0.169 4.386 4.556 -0.001 0.000 0.297 214 H C 1.404 176.845 175.328 0.189 0.000 1.097 214 H CA 2.249 58.400 56.048 0.172 0.000 1.285 214 H CB 0.065 29.908 29.762 0.134 0.000 1.368 214 H HN 0.154 nan 8.280 nan 0.000 0.495 215 D N -0.571 119.960 120.400 0.220 0.000 2.084 215 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 215 D C 2.462 178.834 176.300 0.121 0.000 0.990 215 D CA 1.545 55.628 54.000 0.138 0.000 0.826 215 D CB -1.062 39.861 40.800 0.204 0.000 0.971 215 D HN 0.612 nan 8.370 nan 0.000 0.453 216 G N 0.639 109.596 108.800 0.262 0.000 2.422 216 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.218 216 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.218 216 G C 1.703 176.657 174.900 0.090 0.000 1.140 216 G CA 1.141 46.394 45.100 0.256 0.000 0.775 216 G HN 0.399 nan 8.290 nan 0.000 0.545 217 A N 0.427 123.368 122.820 0.201 0.000 1.902 217 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 217 A C 2.315 179.893 177.584 -0.011 0.000 1.181 217 A CA 1.358 53.441 52.037 0.076 0.000 0.623 217 A CB -0.370 18.712 19.000 0.137 0.000 0.818 217 A HN 0.293 nan 8.150 nan 0.000 0.443 218 L N -0.245 120.926 121.223 -0.086 0.000 2.093 218 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 218 L C 1.990 178.860 176.870 0.000 0.000 1.085 218 L CA 1.700 56.487 54.840 -0.087 0.000 0.755 218 L CB -0.450 41.495 42.059 -0.189 0.000 0.904 218 L HN 0.306 nan 8.230 nan 0.000 0.435 219 K N -0.311 120.102 120.400 0.021 0.000 2.589 219 K HA 0.010 4.330 4.320 -0.001 0.000 0.192 219 K C 0.583 177.219 176.600 0.059 0.000 1.029 219 K CA 0.211 56.524 56.287 0.043 0.000 1.031 219 K CB -0.130 32.401 32.500 0.051 0.000 0.821 219 K HN 0.302 nan 8.250 nan 0.000 0.502 220 N N -0.025 118.731 118.700 0.093 0.000 2.241 220 N HA 0.029 4.769 4.740 -0.001 0.000 0.238 220 N C 0.399 176.024 175.510 0.191 0.000 1.244 220 N CA 0.095 53.213 53.050 0.113 0.000 0.880 220 N CB 0.918 39.459 38.487 0.090 0.000 1.179 220 N HN -0.040 nan 8.380 nan 0.000 0.513 221 T N 1.634 116.297 114.554 0.182 0.000 2.684 221 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 221 T C 1.219 175.981 174.700 0.104 0.000 1.032 221 T CA 1.654 63.848 62.100 0.157 0.000 1.155 221 T CB -0.090 68.825 68.868 0.078 0.000 0.857 221 T HN 0.405 nan 8.240 nan 0.000 0.457 222 D N -0.278 120.163 120.400 0.068 0.000 2.120 222 D HA -0.180 4.459 4.640 -0.001 0.000 0.191 222 D C 1.776 178.079 176.300 0.005 0.000 0.994 222 D CA 1.731 55.753 54.000 0.036 0.000 0.838 222 D CB -0.679 40.144 40.800 0.038 0.000 0.976 222 D HN 0.476 nan 8.370 nan 0.000 0.447 223 Y N 1.323 121.532 120.300 -0.151 0.000 2.002 223 Y HA -0.351 4.199 4.550 -0.001 0.000 0.268 223 Y C 2.429 178.125 175.900 -0.340 0.000 1.177 223 Y CA 1.866 59.787 58.100 -0.299 0.000 1.111 223 Y CB -0.793 37.382 38.460 -0.475 0.000 0.952 223 Y HN -0.142 nan 8.280 nan 0.000 0.491 224 F N 0.348 120.245 119.950 -0.089 0.000 2.216 224 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 224 F C 2.854 178.561 175.800 -0.156 0.000 1.085 224 F CA 1.514 59.409 58.000 -0.175 0.000 1.326 224 F CB -1.254 37.688 39.000 -0.098 0.000 1.027 224 F HN 0.219 nan 8.300 nan 0.000 0.497 225 S N -0.541 115.184 115.700 0.041 0.000 2.402 225 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 225 S C 1.758 176.331 174.600 -0.046 0.000 1.021 225 S CA 0.826 59.029 58.200 0.006 0.000 0.974 225 S CB -0.713 62.493 63.200 0.010 0.000 0.800 225 S HN 0.498 nan 8.310 nan 0.000 0.484 226 Q N 0.474 120.211 119.800 -0.105 0.000 2.364 226 Q HA 0.188 4.528 4.340 -0.001 0.000 0.207 226 Q C 0.738 176.654 176.000 -0.140 0.000 0.970 226 Q CA 0.710 56.438 55.803 -0.125 0.000 0.888 226 Q CB -0.273 28.367 28.738 -0.163 0.000 0.951 226 Q HN 0.565 nan 8.270 nan 0.000 0.469 227 L N 0.452 121.578 121.223 -0.162 0.000 3.108 227 L HA 0.191 4.530 4.340 -0.001 0.000 0.251 227 L C 1.419 178.267 176.870 -0.037 0.000 1.315 227 L CA -0.180 54.587 54.840 -0.121 0.000 1.048 227 L CB 0.131 42.072 42.059 -0.197 0.000 1.432 227 L HN 0.041 nan 8.230 nan 0.000 0.543 228 K N 0.563 120.946 120.400 -0.028 0.000 2.147 228 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 228 K C 0.947 177.545 176.600 -0.003 0.000 1.049 228 K CA 1.344 57.626 56.287 -0.009 0.000 0.936 228 K CB 0.333 32.827 32.500 -0.011 0.000 0.722 228 K HN 0.404 nan 8.250 nan 0.000 0.446 229 D N 0.577 120.974 120.400 -0.005 0.000 2.317 229 D HA -0.068 4.572 4.640 -0.001 0.000 0.211 229 D C -0.045 176.263 176.300 0.014 0.000 0.966 229 D CA 0.613 54.615 54.000 0.003 0.000 0.876 229 D CB -0.182 40.619 40.800 0.001 0.000 0.927 229 D HN 0.207 nan 8.370 nan 0.000 0.519 230 N N 0.539 119.249 118.700 0.017 0.000 3.178 230 N HA 0.001 4.741 4.740 -0.001 0.000 0.300 230 N C 0.777 176.314 175.510 0.045 0.000 1.242 230 N CA -0.113 52.959 53.050 0.036 0.000 1.192 230 N CB 0.356 38.868 38.487 0.042 0.000 1.463 230 N HN -0.060 nan 8.380 nan 0.000 0.539 231 S N -1.199 114.523 115.700 0.037 0.000 2.603 231 S HA 0.094 4.563 4.470 -0.001 0.000 0.220 231 S C 0.433 175.062 174.600 0.049 0.000 0.967 231 S CA -0.239 57.978 58.200 0.028 0.000 0.920 231 S CB 0.007 63.212 63.200 0.009 0.000 0.773 231 S HN 0.224 nan 8.310 nan 0.000 0.529 232 N N 1.545 120.292 118.700 0.078 0.000 2.408 232 N HA 0.592 5.331 4.740 -0.001 0.000 0.280 232 N C -1.379 174.191 175.510 0.100 0.000 1.002 232 N CA -0.354 52.761 53.050 0.110 0.000 0.907 232 N CB 1.362 39.920 38.487 0.117 0.000 1.161 232 N HN 0.192 nan 8.380 nan 0.000 0.488 233 I N 2.234 122.867 120.570 0.105 0.000 2.465 233 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 233 I C -0.157 176.035 176.117 0.125 0.000 1.014 233 I CA -0.416 60.953 61.300 0.114 0.000 1.093 233 I CB 1.816 39.873 38.000 0.096 0.000 1.267 233 I HN 0.313 nan 8.210 nan 0.000 0.431 234 I N 6.453 127.110 120.570 0.145 0.000 2.321 234 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 234 I C -0.611 175.623 176.117 0.195 0.000 0.998 234 I CA -0.508 60.888 61.300 0.161 0.000 1.227 234 I CB 1.330 39.430 38.000 0.166 0.000 1.368 234 I HN 0.389 nan 8.210 nan 0.000 0.466 235 L N 7.866 129.201 121.223 0.188 0.000 2.307 235 L HA 0.633 4.972 4.340 -0.001 0.000 0.284 235 L C -1.359 175.650 176.870 0.233 0.000 1.023 235 L CA -0.512 54.457 54.840 0.215 0.000 0.810 235 L CB 1.065 43.232 42.059 0.180 0.000 1.231 235 L HN 0.503 nan 8.230 nan 0.000 0.423 236 L N 5.426 126.794 121.223 0.243 0.000 2.362 236 L HA 0.905 5.245 4.340 -0.001 0.000 0.275 236 L C 0.165 177.172 176.870 0.228 0.000 0.998 236 L CA -0.119 54.853 54.840 0.220 0.000 0.820 236 L CB 1.815 43.987 42.059 0.188 0.000 1.270 236 L HN 0.699 nan 8.230 nan 0.000 0.415 237 G N 0.327 109.259 108.800 0.221 0.000 2.687 237 G HA2 0.455 4.414 3.960 -0.001 0.000 0.291 237 G HA3 0.455 4.414 3.960 -0.001 0.000 0.291 237 G C -0.885 174.089 174.900 0.123 0.000 1.420 237 G CA -0.152 45.065 45.100 0.196 0.000 0.796 237 G HN 0.564 nan 8.290 nan 0.000 0.485 238 D N -1.857 118.626 120.400 0.139 0.000 2.469 238 D HA 0.138 4.778 4.640 -0.001 0.000 0.213 238 D C 0.855 177.311 176.300 0.260 0.000 1.135 238 D CA 0.594 54.693 54.000 0.164 0.000 0.834 238 D CB 0.501 41.371 40.800 0.118 0.000 1.009 238 D HN 0.527 nan 8.370 nan 0.000 0.507 239 S N -0.822 115.012 115.700 0.224 0.000 2.634 239 S HA 0.283 4.753 4.470 -0.001 0.000 0.296 239 S C 0.957 175.641 174.600 0.139 0.000 1.104 239 S CA -0.605 57.728 58.200 0.222 0.000 0.920 239 S CB 2.710 65.994 63.200 0.140 0.000 1.111 239 S HN -0.217 nan 8.310 nan 0.000 0.493 240 Q N 1.067 120.909 119.800 0.069 0.000 2.112 240 Q HA -0.066 4.274 4.340 -0.001 0.000 0.206 240 Q C 2.159 178.180 176.000 0.035 0.000 0.987 240 Q CA 2.262 58.061 55.803 -0.007 0.000 0.858 240 Q CB -1.250 27.522 28.738 0.057 0.000 0.905 240 Q HN 0.997 nan 8.270 nan 0.000 0.420 241 G N 1.311 110.178 108.800 0.113 0.000 2.450 241 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 241 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 241 G C 0.906 175.820 174.900 0.023 0.000 1.130 241 G CA 0.942 46.102 45.100 0.100 0.000 0.760 241 G HN 0.286 nan 8.290 nan 0.000 0.557 242 D N 0.333 120.751 120.400 0.030 0.000 2.310 242 D HA -0.021 4.619 4.640 -0.001 0.000 0.212 242 D C 2.434 178.757 176.300 0.039 0.000 0.965 242 D CA 0.199 54.224 54.000 0.042 0.000 0.879 242 D CB -0.084 40.798 40.800 0.138 0.000 0.921 242 D HN 0.321 nan 8.370 nan 0.000 0.510 243 L N 0.164 121.357 121.223 -0.050 0.000 2.456 243 L HA -0.078 4.261 4.340 -0.001 0.000 0.224 243 L C 1.280 178.132 176.870 -0.030 0.000 1.148 243 L CA 0.564 55.321 54.840 -0.138 0.000 0.825 243 L CB -0.067 41.822 42.059 -0.283 0.000 0.937 243 L HN -0.088 nan 8.230 nan 0.000 0.450 247 D N 0.819 121.165 120.400 -0.091 0.000 2.310 247 D HA 0.011 4.651 4.640 -0.001 0.000 0.212 247 D C 1.745 177.933 176.300 -0.187 0.000 0.965 247 D CA 1.775 55.733 54.000 -0.069 0.000 0.879 247 D CB -0.062 40.786 40.800 0.079 0.000 0.921 247 D HN 0.526 nan 8.370 nan 0.000 0.510 248 G N -0.236 108.346 108.800 -0.364 0.000 3.189 248 G HA2 0.126 4.085 3.960 -0.001 0.000 0.225 248 G HA3 0.126 4.085 3.960 -0.001 0.000 0.225 248 G C 0.431 174.980 174.900 -0.584 0.000 1.159 248 G CA -0.203 44.647 45.100 -0.417 0.000 0.763 248 G HN 0.066 nan 8.290 nan 0.000 0.549 249 V N 1.457 121.003 119.914 -0.613 0.000 2.555 249 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 249 V C 1.729 177.715 176.094 -0.181 0.000 1.044 249 V CA 0.210 62.228 62.300 -0.469 0.000 1.026 249 V CB 0.930 32.542 31.823 -0.352 0.000 0.981 249 V HN 0.353 nan 8.190 nan 0.000 0.480 250 A N 5.526 128.304 122.820 -0.070 0.000 1.852 250 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 250 A C 0.788 178.348 177.584 -0.039 0.000 1.215 250 A CA 2.306 54.326 52.037 -0.029 0.000 0.641 250 A CB -0.610 18.392 19.000 0.004 0.000 0.838 250 A HN 1.061 nan 8.150 nan 0.000 0.450 251 N N -2.875 115.804 118.700 -0.035 0.000 2.225 251 N HA 0.535 5.275 4.740 -0.001 0.000 0.298 251 N C -1.377 174.108 175.510 -0.043 0.000 1.076 251 N CA -0.763 52.264 53.050 -0.039 0.000 0.792 251 N CB 2.437 40.906 38.487 -0.030 0.000 1.498 251 N HN 0.019 nan 8.380 nan 0.000 0.474 252 V N 0.847 120.728 119.914 -0.054 0.000 2.409 252 V HA 0.303 4.423 4.120 -0.001 0.000 0.291 252 V C 0.730 176.767 176.094 -0.094 0.000 1.020 252 V CA -0.456 61.809 62.300 -0.058 0.000 0.848 252 V CB 1.042 32.832 31.823 -0.055 0.000 0.990 252 V HN 0.941 nan 8.190 nan 0.000 0.430 253 E N 2.566 122.698 120.200 -0.113 0.000 2.094 253 E HA 0.153 4.503 4.350 -0.001 0.000 0.193 253 E C -0.071 176.206 176.600 -0.539 0.000 0.950 253 E CA 0.252 56.489 56.400 -0.270 0.000 0.842 253 E CB 0.458 30.063 29.700 -0.158 0.000 0.816 253 E HN 0.754 nan 8.360 nan 0.000 0.465 254 H N -0.347 118.726 119.070 0.006 0.000 2.667 254 H HA 0.415 4.971 4.556 -0.001 0.000 0.353 254 H C -1.104 174.236 175.328 0.019 0.000 1.072 254 H CA -0.582 55.472 56.048 0.010 0.000 1.214 254 H CB 1.862 31.630 29.762 0.011 0.000 1.600 254 H HN 0.148 nan 8.280 nan 0.000 0.527 255 I N 3.845 124.484 120.570 0.115 0.000 2.499 255 I HA 0.246 4.416 4.170 -0.001 0.000 0.288 255 I C -1.594 174.580 176.117 0.095 0.000 1.048 255 I CA -0.989 60.365 61.300 0.091 0.000 1.062 255 I CB 1.724 39.753 38.000 0.048 0.000 1.238 255 I HN 0.291 nan 8.210 nan 0.000 0.426 256 L N 8.121 129.408 121.223 0.106 0.000 2.313 256 L HA 0.542 4.881 4.340 -0.001 0.000 0.283 256 L C -1.109 175.837 176.870 0.126 0.000 1.013 256 L CA -0.099 54.807 54.840 0.110 0.000 0.816 256 L CB 1.254 43.382 42.059 0.115 0.000 1.236 256 L HN 0.495 nan 8.230 nan 0.000 0.419 257 K N 6.439 126.921 120.400 0.135 0.000 2.307 257 K HA 0.601 4.920 4.320 -0.001 0.000 0.263 257 K C -1.220 175.557 176.600 0.294 0.000 0.973 257 K CA -0.303 56.106 56.287 0.204 0.000 0.846 257 K CB 1.750 34.316 32.500 0.109 0.000 1.100 257 K HN 0.501 nan 8.250 nan 0.000 0.438 258 I N 1.812 122.530 120.570 0.248 0.000 2.389 258 I HA 0.364 4.533 4.170 -0.001 0.000 0.288 258 I C 0.143 176.114 176.117 -0.243 0.000 0.999 258 I CA -0.694 60.617 61.300 0.018 0.000 1.129 258 I CB 2.087 40.055 38.000 -0.053 0.000 1.288 258 I HN 0.656 nan 8.210 nan 0.000 0.444 259 G N 5.195 113.585 108.800 -0.683 0.000 2.544 259 G HA2 0.514 4.473 3.960 -0.001 0.000 0.313 259 G HA3 0.514 4.473 3.960 -0.001 0.000 0.313 259 G C -1.378 173.160 174.900 -0.604 0.000 1.316 259 G CA -0.353 44.039 45.100 -1.179 0.000 0.944 259 G HN 0.369 nan 8.290 nan 0.000 0.489 260 Y N 1.820 121.955 120.300 -0.275 0.000 2.486 260 Y HA 0.234 4.783 4.550 -0.001 0.000 0.348 260 Y C 0.415 176.243 175.900 -0.120 0.000 1.000 260 Y CA -0.490 57.510 58.100 -0.167 0.000 1.253 260 Y CB 1.524 39.897 38.460 -0.145 0.000 1.140 260 Y HN 0.363 nan 8.280 nan 0.000 0.526 261 L N 5.227 126.390 121.223 -0.100 0.000 2.302 261 L HA 0.338 4.678 4.340 -0.001 0.000 0.285 261 L C 0.345 177.043 176.870 -0.287 0.000 1.090 261 L CA 0.226 54.882 54.840 -0.307 0.000 0.866 261 L CB -0.058 41.704 42.059 -0.494 0.000 1.244 261 L HN 0.576 nan 8.230 nan 0.000 0.435 262 N N 2.271 120.753 118.700 -0.364 0.000 2.353 262 N HA 0.087 4.826 4.740 -0.001 0.000 0.185 262 N C -0.464 174.548 175.510 -0.830 0.000 1.098 262 N CA 0.216 52.870 53.050 -0.660 0.000 0.872 262 N CB 0.339 38.234 38.487 -0.987 0.000 0.970 262 N HN 0.589 nan 8.380 nan 0.000 0.467 263 D N -0.877 119.227 120.400 -0.493 0.000 2.683 263 D HA 0.218 4.858 4.640 -0.001 0.000 0.246 263 D C -0.733 175.452 176.300 -0.191 0.000 1.238 263 D CA -0.499 53.309 54.000 -0.319 0.000 0.759 263 D CB 1.085 41.740 40.800 -0.241 0.000 1.349 263 D HN -0.146 nan 8.370 nan 0.000 0.426 264 R N 0.583 121.033 120.500 -0.084 0.000 3.301 264 R HA -0.151 4.188 4.340 -0.001 0.000 0.249 264 R C 0.976 177.205 176.300 -0.117 0.000 0.964 264 R CA 0.382 56.446 56.100 -0.060 0.000 0.653 264 R CB -2.289 27.998 30.300 -0.022 0.000 1.043 264 R HN 0.235 nan 8.270 nan 0.000 0.454 265 V N 0.298 120.135 119.914 -0.127 0.000 2.261 265 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 265 V C 2.062 178.092 176.094 -0.106 0.000 1.047 265 V CA 2.336 64.546 62.300 -0.151 0.000 1.015 265 V CB -0.202 31.543 31.823 -0.131 0.000 0.642 265 V HN 0.333 nan 8.190 nan 0.000 0.446 266 D N -0.553 119.808 120.400 -0.065 0.000 2.117 266 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 266 D C 2.194 178.476 176.300 -0.031 0.000 0.987 266 D CA 1.405 55.381 54.000 -0.041 0.000 0.829 266 D CB -0.205 40.579 40.800 -0.026 0.000 0.961 266 D HN 0.573 nan 8.370 nan 0.000 0.460 267 E N 0.134 120.315 120.200 -0.031 0.000 2.077 267 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 267 E C 1.860 178.455 176.600 -0.008 0.000 0.989 267 E CA 0.731 57.122 56.400 -0.015 0.000 0.800 267 E CB 0.024 29.717 29.700 -0.011 0.000 0.746 267 E HN 0.255 nan 8.360 nan 0.000 0.452 268 L N 0.554 121.749 121.223 -0.047 0.000 2.554 268 L HA 0.021 4.360 4.340 -0.001 0.000 0.225 268 L C 2.235 179.104 176.870 -0.001 0.000 1.104 268 L CA -0.344 54.481 54.840 -0.025 0.000 0.866 268 L CB 0.069 42.038 42.059 -0.150 0.000 1.047 268 L HN 0.193 nan 8.230 nan 0.000 0.468 269 L N 0.807 122.000 121.223 -0.050 0.000 1.989 269 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 269 L C 2.398 179.313 176.870 0.076 0.000 1.071 269 L CA 2.043 56.872 54.840 -0.017 0.000 0.749 269 L CB -0.440 41.598 42.059 -0.036 0.000 0.890 269 L HN 0.284 nan 8.230 nan 0.000 0.431 270 E N -0.750 119.488 120.200 0.064 0.000 2.070 270 E HA -0.329 4.021 4.350 -0.001 0.000 0.197 270 E C 2.199 178.867 176.600 0.113 0.000 1.004 270 E CA 1.589 58.033 56.400 0.074 0.000 0.805 270 E CB -0.099 29.630 29.700 0.049 0.000 0.744 270 E HN 0.289 nan 8.360 nan 0.000 0.451 271 K N -0.164 120.325 120.400 0.149 0.000 2.032 271 K HA -0.118 4.202 4.320 -0.001 0.000 0.209 271 K C 0.258 177.002 176.600 0.241 0.000 1.048 271 K CA 1.081 57.475 56.287 0.178 0.000 0.927 271 K CB -0.694 31.927 32.500 0.202 0.000 0.712 271 K HN 0.084 nan 8.250 nan 0.000 0.441 275 S N -1.191 114.516 115.700 0.011 0.000 2.599 275 S HA 0.199 4.669 4.470 -0.001 0.000 0.236 275 S C 0.586 175.079 174.600 -0.177 0.000 1.077 275 S CA -0.137 58.002 58.200 -0.101 0.000 0.906 275 S CB 0.451 63.547 63.200 -0.174 0.000 0.804 275 S HN 0.044 nan 8.310 nan 0.000 0.497 276 Y N 2.920 123.184 120.300 -0.059 0.000 2.307 276 Y HA 0.396 4.946 4.550 -0.001 0.000 0.324 276 Y C 1.264 177.163 175.900 -0.002 0.000 1.238 276 Y CA -0.422 57.654 58.100 -0.040 0.000 1.280 276 Y CB 0.682 39.111 38.460 -0.052 0.000 1.248 276 Y HN 0.098 nan 8.280 nan 0.000 0.508 277 D N 1.447 121.955 120.400 0.180 0.000 2.103 277 D HA -0.019 4.620 4.640 -0.001 0.000 0.199 277 D C 0.051 176.424 176.300 0.122 0.000 0.978 277 D CA 1.607 55.681 54.000 0.123 0.000 0.829 277 D CB 0.348 41.213 40.800 0.107 0.000 0.981 277 D HN 0.332 nan 8.370 nan 0.000 0.464 278 I N 1.428 122.066 120.570 0.114 0.000 2.389 278 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 278 I C -0.590 175.502 176.117 -0.042 0.000 0.999 278 I CA -0.684 60.639 61.300 0.038 0.000 1.129 278 I CB 2.668 40.667 38.000 -0.002 0.000 1.288 278 I HN -0.361 nan 8.210 nan 0.000 0.444 279 V N 7.286 127.169 119.914 -0.051 0.000 2.435 279 V HA 0.423 4.543 4.120 -0.001 0.000 0.290 279 V C -0.041 175.935 176.094 -0.198 0.000 1.030 279 V CA -0.562 61.672 62.300 -0.110 0.000 0.881 279 V CB 1.852 33.682 31.823 0.012 0.000 0.983 279 V HN 0.474 nan 8.190 nan 0.000 0.445 280 L N 5.366 126.397 121.223 -0.320 0.000 2.295 280 L HA 0.486 4.826 4.340 -0.001 0.000 0.281 280 L C -0.584 176.166 176.870 -0.201 0.000 1.018 280 L CA -0.596 54.043 54.840 -0.335 0.000 0.841 280 L CB 1.689 43.356 42.059 -0.652 0.000 1.218 280 L HN 0.375 nan 8.230 nan 0.000 0.424 281 V N 4.171 124.004 119.914 -0.134 0.000 2.385 281 V HA 0.155 4.275 4.120 -0.001 0.000 0.269 281 V C 0.584 176.631 176.094 -0.077 0.000 1.043 281 V CA -0.709 61.523 62.300 -0.113 0.000 0.906 281 V CB 0.797 32.559 31.823 -0.101 0.000 0.995 281 V HN 0.740 nan 8.190 nan 0.000 0.467 282 K N 2.342 122.688 120.400 -0.089 0.000 3.490 282 K HA -0.226 4.093 4.320 -0.001 0.000 0.273 282 K C -0.027 176.576 176.600 0.004 0.000 0.916 282 K CA 0.624 56.873 56.287 -0.062 0.000 0.718 282 K CB -0.517 31.948 32.500 -0.058 0.000 1.477 282 K HN 0.814 nan 8.250 nan 0.000 0.452 283 E N 1.273 121.510 120.200 0.060 0.000 2.176 283 E HA 0.172 4.521 4.350 -0.001 0.000 0.267 283 E C -0.159 176.518 176.600 0.129 0.000 0.893 283 E CA -0.595 55.864 56.400 0.099 0.000 0.761 283 E CB 1.004 30.766 29.700 0.103 0.000 1.133 283 E HN 0.122 nan 8.360 nan 0.000 0.409 284 E N 2.256 122.500 120.200 0.074 0.000 2.496 284 E HA 0.171 4.521 4.350 -0.001 0.000 0.202 284 E C -0.588 176.019 176.600 0.011 0.000 1.021 284 E CA -0.051 56.363 56.400 0.024 0.000 1.015 284 E CB 0.315 30.048 29.700 0.055 0.000 1.102 284 E HN 0.446 nan 8.360 nan 0.000 0.452 285 S N -0.841 114.887 115.700 0.047 0.000 2.661 285 S HA 0.528 4.998 4.470 -0.001 0.000 0.285 285 S C 0.101 174.736 174.600 0.058 0.000 1.138 285 S CA -0.759 57.464 58.200 0.039 0.000 0.855 285 S CB 1.111 64.338 63.200 0.045 0.000 1.136 285 S HN 0.083 nan 8.310 nan 0.000 0.484 286 L N 1.477 122.714 121.223 0.022 0.000 2.872 286 L HA 0.339 4.679 4.340 -0.001 0.000 0.245 286 L C 2.051 178.945 176.870 0.041 0.000 1.211 286 L CA -0.019 54.824 54.840 0.004 0.000 1.013 286 L CB -0.273 41.703 42.059 -0.138 0.000 1.326 286 L HN 0.954 nan 8.230 nan 0.000 0.525 287 E N -0.540 119.679 120.200 0.031 0.000 2.107 287 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 287 E C 1.816 178.417 176.600 0.002 0.000 0.982 287 E CA 1.022 57.440 56.400 0.029 0.000 0.809 287 E CB -0.116 29.599 29.700 0.024 0.000 0.756 287 E HN 0.252 nan 8.360 nan 0.000 0.459 288 V N 1.660 121.524 119.914 -0.084 0.000 2.255 288 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 288 V C 2.462 178.530 176.094 -0.044 0.000 1.051 288 V CA 1.712 63.887 62.300 -0.208 0.000 1.018 288 V CB -0.393 31.152 31.823 -0.464 0.000 0.641 288 V HN 0.300 nan 8.190 nan 0.000 0.445 289 V N 0.664 120.584 119.914 0.010 0.000 2.295 289 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 289 V C 2.344 178.543 176.094 0.174 0.000 1.049 289 V CA 2.455 64.826 62.300 0.119 0.000 1.024 289 V CB -0.702 31.222 31.823 0.168 0.000 0.648 289 V HN 0.626 nan 8.190 nan 0.000 0.447 290 N N 0.914 119.722 118.700 0.180 0.000 2.192 290 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 290 N C 2.020 177.601 175.510 0.119 0.000 1.013 290 N CA 1.856 55.006 53.050 0.166 0.000 0.863 290 N CB -0.497 38.081 38.487 0.151 0.000 0.990 290 N HN 0.752 nan 8.380 nan 0.000 0.430 291 S N -0.096 115.677 115.700 0.123 0.000 2.436 291 S HA 0.079 4.548 4.470 -0.001 0.000 0.228 291 S C 2.001 176.687 174.600 0.143 0.000 1.014 291 S CA 0.221 58.502 58.200 0.135 0.000 0.950 291 S CB -0.319 62.989 63.200 0.180 0.000 0.784 291 S HN 0.234 nan 8.310 nan 0.000 0.504 292 I N 1.310 121.980 120.570 0.166 0.000 2.286 292 I HA -0.056 4.114 4.170 -0.001 0.000 0.245 292 I C 2.327 178.486 176.117 0.070 0.000 1.104 292 I CA 0.857 62.239 61.300 0.136 0.000 1.397 292 I CB -0.339 37.763 38.000 0.170 0.000 1.072 292 I HN 0.259 nan 8.210 nan 0.000 0.417 293 L N 0.253 121.517 121.223 0.069 0.000 2.079 293 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 293 L C 2.661 179.521 176.870 -0.017 0.000 1.081 293 L CA 1.246 56.095 54.840 0.015 0.000 0.752 293 L CB -0.580 41.490 42.059 0.018 0.000 0.896 293 L HN 0.303 nan 8.230 nan 0.000 0.433 294 Q N 0.575 120.386 119.800 0.018 0.000 2.084 294 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 294 Q C 2.118 178.115 176.000 -0.006 0.000 0.978 294 Q CA 1.636 57.445 55.803 0.010 0.000 0.844 294 Q CB 0.024 28.785 28.738 0.039 0.000 0.898 294 Q HN 0.245 nan 8.270 nan 0.000 0.426 295 K N -0.743 119.657 120.400 0.001 0.000 2.097 295 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 295 K C 2.090 178.668 176.600 -0.038 0.000 1.050 295 K CA 1.652 57.929 56.287 -0.015 0.000 0.938 295 K CB -0.286 32.204 32.500 -0.016 0.000 0.718 295 K HN 0.274 nan 8.250 nan 0.000 0.442 296 T N 1.984 116.510 114.554 -0.046 0.000 2.770 296 T HA 0.050 4.400 4.350 -0.001 0.000 0.258 296 T C 1.404 176.038 174.700 -0.110 0.000 1.039 296 T CA 0.503 62.564 62.100 -0.064 0.000 1.143 296 T CB -0.047 68.793 68.868 -0.047 0.000 0.866 296 T HN -0.014 nan 8.240 nan 0.000 0.428 297 L N 0.000 121.112 121.223 -0.185 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.604 54.840 -0.393 0.000 0.813 297 L CB 0.000 41.624 42.059 -0.726 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502