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 3ius_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGTLLSFGHG YTARVLSRAL APQGWRIIGT SRNPDQXEAI RASGAEPLLW DATA SEQUENCE PGEEPSLDGV THLLISTAPD SGGDPVLAAL GDQIAARAAQ FRWVGYLSTT DATA SEQUENCE AVYGDHDGAW VDETTPLTPT AARGRWRVXA EQQWQAVPNL PLHVFRLAGI DATA SEQUENCE YGPGRGPFXX XXXGGIRRII KPGQVFSRIH VEDIAQVLAA SXARPDPGAV DATA SEQUENCE YNVCDDEPVP PQDVIAYAAE LQGLPLPPAV DFDKADLTPX ARSFYSENKR DATA SEQUENCE VRNDRIKEEL GVRLKYPNYR VGLEALQADA ET 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.011 174.700 -1.148 0.000 1.109 2 T CA 0.000 61.273 62.100 -1.379 0.000 1.349 2 T CB 0.000 68.319 68.868 -0.914 0.000 0.612 3 G N 1.330 109.175 108.800 -1.592 0.000 2.933 3 G HA2 0.641 4.725 3.960 0.206 0.000 0.203 3 G HA3 0.641 4.725 3.960 0.206 0.000 0.203 3 G C -1.244 173.554 174.900 -0.170 0.000 1.170 3 G CA -0.341 44.441 45.100 -0.529 0.000 0.880 3 G HN 0.801 nan 8.290 nan 0.000 0.573 4 T N 0.919 115.568 114.554 0.157 0.000 2.847 4 T HA 0.522 4.996 4.350 0.206 0.000 0.291 4 T C -1.267 173.636 174.700 0.339 0.000 0.998 4 T CA -0.145 62.085 62.100 0.218 0.000 0.967 4 T CB 1.349 70.299 68.868 0.136 0.000 0.954 4 T HN 0.503 nan 8.240 nan 0.000 0.441 5 L N 5.054 126.460 121.223 0.305 0.000 2.296 5 L HA 0.759 5.223 4.340 0.206 0.000 0.286 5 L C -1.226 175.694 176.870 0.084 0.000 1.023 5 L CA -0.913 54.067 54.840 0.234 0.000 0.812 5 L CB 1.141 43.261 42.059 0.101 0.000 1.223 5 L HN 0.505 nan 8.230 nan 0.000 0.421 6 L N 4.525 125.786 121.223 0.063 0.000 2.280 6 L HA 0.579 5.043 4.340 0.206 0.000 0.287 6 L C -0.484 176.298 176.870 -0.146 0.000 1.023 6 L CA 0.305 55.076 54.840 -0.115 0.000 0.819 6 L CB 1.394 43.369 42.059 -0.140 0.000 1.212 6 L HN 0.693 nan 8.230 nan 0.000 0.420 7 S N 5.433 121.006 115.700 -0.211 0.000 2.520 7 S HA 0.546 5.140 4.470 0.206 0.000 0.324 7 S C -0.739 173.787 174.600 -0.123 0.000 1.069 7 S CA -0.450 57.716 58.200 -0.057 0.000 1.121 7 S CB -0.183 63.084 63.200 0.112 0.000 0.971 7 S HN 0.397 nan 8.310 nan 0.000 0.463 8 F N 3.103 123.053 119.950 0.001 0.000 2.438 8 F HA 0.463 5.108 4.527 0.196 0.000 0.356 8 F C 1.593 177.435 175.800 0.070 0.000 1.099 8 F CA 0.469 58.458 58.000 -0.019 0.000 1.185 8 F CB 0.985 39.929 39.000 -0.094 0.000 1.115 8 F HN 0.834 nan 8.300 nan 0.000 0.526 9 G N 2.260 111.231 108.800 0.285 0.000 2.298 9 G HA2 -0.353 3.731 3.960 0.206 0.000 0.287 9 G HA3 -0.353 3.731 3.960 0.206 0.000 0.287 9 G C -0.104 174.902 174.900 0.176 0.000 1.075 9 G CA -0.335 44.904 45.100 0.231 0.000 0.960 9 G HN 0.983 nan 8.290 nan 0.000 0.502 10 H N 0.598 119.701 119.070 0.054 0.000 3.440 10 H HA 0.407 5.085 4.556 0.204 0.000 0.232 10 H C 1.255 176.597 175.328 0.023 0.000 1.130 10 H CA 1.758 57.813 56.048 0.012 0.000 1.459 10 H CB -0.348 29.404 29.762 -0.016 0.000 1.607 10 H HN 0.528 nan 8.280 nan 0.000 0.515 11 G N 2.664 111.388 108.800 -0.126 0.000 3.039 11 G HA2 -0.008 4.076 3.960 0.206 0.000 0.159 11 G HA3 -0.008 4.076 3.960 0.206 0.000 0.159 11 G C 0.346 175.173 174.900 -0.121 0.000 1.284 11 G CA -0.302 44.758 45.100 -0.067 0.000 0.996 11 G HN 0.585 nan 8.290 nan 0.000 0.592 12 Y N 0.549 120.771 120.300 -0.131 0.000 2.040 12 Y HA -0.225 4.449 4.550 0.206 0.000 0.275 12 Y C 3.235 179.037 175.900 -0.163 0.000 1.171 12 Y CA 3.122 61.143 58.100 -0.131 0.000 1.123 12 Y CB -0.512 37.888 38.460 -0.101 0.000 0.963 12 Y HN 0.367 nan 8.280 nan 0.000 0.493 13 T N 0.510 115.045 114.554 -0.033 0.000 2.674 13 T HA -0.183 4.291 4.350 0.206 0.000 0.265 13 T C 2.088 176.643 174.700 -0.241 0.000 1.039 13 T CA 1.581 63.602 62.100 -0.131 0.000 1.150 13 T CB -0.907 67.933 68.868 -0.047 0.000 0.864 13 T HN 0.497 nan 8.240 nan 0.000 0.427 14 A N 1.655 124.313 122.820 -0.270 0.000 1.972 14 A HA -0.130 4.314 4.320 0.206 0.000 0.219 14 A C 2.366 179.653 177.584 -0.495 0.000 1.169 14 A CA 1.462 53.288 52.037 -0.350 0.000 0.635 14 A CB -0.494 18.293 19.000 -0.355 0.000 0.810 14 A HN 0.420 nan 8.150 nan 0.000 0.446 15 R N -0.864 119.280 120.500 -0.595 0.000 2.075 15 R HA -0.061 4.402 4.340 0.206 0.000 0.232 15 R C 1.993 178.143 176.300 -0.250 0.000 1.126 15 R CA 1.374 57.227 56.100 -0.412 0.000 0.963 15 R CB -0.518 29.583 30.300 -0.331 0.000 0.858 15 R HN 0.374 nan 8.270 nan 0.000 0.435 16 V N 1.413 121.147 119.914 -0.300 0.000 2.407 16 V HA -0.227 4.017 4.120 0.206 0.000 0.248 16 V C 2.154 178.133 176.094 -0.193 0.000 1.055 16 V CA 1.507 63.661 62.300 -0.243 0.000 1.049 16 V CB -0.429 31.227 31.823 -0.279 0.000 0.662 16 V HN 0.249 nan 8.190 nan 0.000 0.455 17 L N 1.180 122.277 121.223 -0.211 0.000 2.017 17 L HA -0.149 4.315 4.340 0.206 0.000 0.208 17 L C 2.682 179.434 176.870 -0.195 0.000 1.073 17 L CA 2.637 57.347 54.840 -0.217 0.000 0.745 17 L CB -0.805 41.110 42.059 -0.240 0.000 0.894 17 L HN 0.487 nan 8.230 nan 0.000 0.432 18 S N -1.046 114.584 115.700 -0.117 0.000 2.423 18 S HA -0.171 4.423 4.470 0.206 0.000 0.231 18 S C 2.090 176.649 174.600 -0.069 0.000 1.014 18 S CA 0.784 58.945 58.200 -0.065 0.000 0.965 18 S CB -0.656 62.605 63.200 0.102 0.000 0.785 18 S HN 0.519 nan 8.310 nan 0.000 0.495 19 R N 1.100 121.555 120.500 -0.075 0.000 2.152 19 R HA 0.113 4.577 4.340 0.206 0.000 0.232 19 R C 2.470 178.727 176.300 -0.071 0.000 1.117 19 R CA 1.229 57.290 56.100 -0.065 0.000 0.981 19 R CB -0.480 29.774 30.300 -0.076 0.000 0.870 19 R HN 0.616 nan 8.270 nan 0.000 0.451 20 A N 0.338 123.096 122.820 -0.104 0.000 1.911 20 A HA 0.059 4.503 4.320 0.206 0.000 0.212 20 A C 1.999 179.521 177.584 -0.103 0.000 1.189 20 A CA 0.438 52.413 52.037 -0.104 0.000 0.639 20 A CB -0.106 18.814 19.000 -0.135 0.000 0.839 20 A HN 0.113 nan 8.150 nan 0.000 0.449 21 L N -0.639 120.481 121.223 -0.171 0.000 2.095 21 L HA -0.083 4.381 4.340 0.206 0.000 0.204 21 L C 3.094 179.985 176.870 0.036 0.000 1.080 21 L CA 0.946 55.664 54.840 -0.205 0.000 0.759 21 L CB -0.668 41.013 42.059 -0.629 0.000 0.914 21 L HN 0.418 nan 8.230 nan 0.000 0.439 22 A N 0.989 123.813 122.820 0.008 0.000 1.892 22 A HA -0.158 4.285 4.320 0.206 0.000 0.218 22 A C -0.078 177.542 177.584 0.061 0.000 1.188 22 A CA 1.877 53.949 52.037 0.058 0.000 0.631 22 A CB -1.919 17.091 19.000 0.017 0.000 0.822 22 A HN 0.299 nan 8.150 nan 0.000 0.447 23 P HA -0.106 nan 4.420 nan 0.000 0.225 23 P C 0.976 178.300 177.300 0.041 0.000 1.148 23 P CA 1.071 64.186 63.100 0.024 0.000 0.779 23 P CB -0.065 31.637 31.700 0.005 0.000 0.780 24 Q N -1.854 117.998 119.800 0.087 0.000 2.403 24 Q HA 0.245 4.709 4.340 0.206 0.000 0.203 24 Q C 1.222 177.272 176.000 0.083 0.000 0.932 24 Q CA 0.653 56.519 55.803 0.105 0.000 0.945 24 Q CB 0.033 28.877 28.738 0.177 0.000 1.045 24 Q HN 0.243 nan 8.270 nan 0.000 0.511 25 G N -0.186 108.665 108.800 0.084 0.000 2.211 25 G HA2 -0.189 3.895 3.960 0.206 0.000 0.201 25 G HA3 -0.189 3.895 3.960 0.206 0.000 0.201 25 G C -0.513 174.381 174.900 -0.010 0.000 0.997 25 G CA -0.748 44.352 45.100 -0.001 0.000 0.652 25 G HN 0.217 nan 8.290 nan 0.000 0.500 26 W N 1.817 123.074 121.300 -0.072 0.000 2.193 26 W HA 0.566 5.339 4.660 0.188 0.000 0.338 26 W C 1.178 177.658 176.519 -0.066 0.000 1.310 26 W CA -0.009 57.287 57.345 -0.082 0.000 1.243 26 W CB 0.435 29.825 29.460 -0.116 0.000 1.165 26 W HN 0.199 nan 8.180 nan 0.000 0.566 27 R N 4.195 124.788 120.500 0.154 0.000 2.297 27 R HA 0.555 5.019 4.340 0.206 0.000 0.308 27 R C -0.936 175.434 176.300 0.118 0.000 1.029 27 R CA -0.334 55.824 56.100 0.095 0.000 0.929 27 R CB 0.240 30.568 30.300 0.045 0.000 1.046 27 R HN 0.563 nan 8.270 nan 0.000 0.461 28 I N 5.361 125.954 120.570 0.038 0.000 2.582 28 I HA 0.369 4.663 4.170 0.206 0.000 0.292 28 I C -0.900 175.149 176.117 -0.113 0.000 1.066 28 I CA -1.073 60.208 61.300 -0.033 0.000 1.053 28 I CB 2.256 40.209 38.000 -0.078 0.000 1.241 28 I HN 0.501 nan 8.210 nan 0.000 0.421 29 I N 4.079 124.553 120.570 -0.160 0.000 2.466 29 I HA 0.607 4.900 4.170 0.206 0.000 0.289 29 I C 0.201 176.130 176.117 -0.314 0.000 1.026 29 I CA -0.054 61.129 61.300 -0.196 0.000 1.078 29 I CB 2.050 39.962 38.000 -0.147 0.000 1.249 29 I HN 0.613 nan 8.210 nan 0.000 0.429 30 G N 2.970 111.553 108.800 -0.361 0.000 2.530 30 G HA2 0.659 4.742 3.960 0.206 0.000 0.316 30 G HA3 0.659 4.742 3.960 0.206 0.000 0.316 30 G C -0.596 174.224 174.900 -0.134 0.000 1.298 30 G CA -0.524 44.346 45.100 -0.384 0.000 0.948 30 G HN 0.532 nan 8.290 nan 0.000 0.486 31 T N -1.302 113.219 114.554 -0.055 0.000 2.925 31 T HA 0.780 5.253 4.350 0.206 0.000 0.285 31 T C -0.165 174.638 174.700 0.171 0.000 1.021 31 T CA -0.759 61.376 62.100 0.058 0.000 1.042 31 T CB 1.982 70.881 68.868 0.052 0.000 1.037 31 T HN 0.883 nan 8.240 nan 0.000 0.481 32 S N -0.060 115.759 115.700 0.200 0.000 2.537 32 S HA 0.377 4.971 4.470 0.206 0.000 0.270 32 S C 0.759 175.475 174.600 0.193 0.000 1.142 32 S CA -0.942 57.373 58.200 0.193 0.000 0.870 32 S CB 1.440 64.722 63.200 0.137 0.000 1.112 32 S HN 0.956 nan 8.310 nan 0.000 0.466 33 R N 1.957 122.559 120.500 0.171 0.000 2.275 33 R HA 0.163 4.627 4.340 0.206 0.000 0.199 33 R C 0.174 176.518 176.300 0.073 0.000 0.989 33 R CA 0.109 56.276 56.100 0.111 0.000 1.016 33 R CB -0.412 29.934 30.300 0.078 0.000 0.918 33 R HN 0.345 nan 8.270 nan 0.000 0.473 34 N N 1.803 120.551 118.700 0.080 0.000 2.457 34 N HA 0.183 5.047 4.740 0.206 0.000 0.250 34 N C -2.058 173.485 175.510 0.055 0.000 0.982 34 N CA -2.788 50.297 53.050 0.058 0.000 0.941 34 N CB 1.806 40.327 38.487 0.057 0.000 1.120 34 N HN -0.207 nan 8.380 nan 0.000 0.505 35 P HA -0.067 nan 4.420 nan 0.000 0.219 35 P C 0.228 177.550 177.300 0.036 0.000 1.146 35 P CA 0.981 64.105 63.100 0.039 0.000 0.808 35 P CB 0.395 32.112 31.700 0.030 0.000 0.779 36 D N -1.604 118.817 120.400 0.034 0.000 2.350 36 D HA -0.056 4.707 4.640 0.206 0.000 0.216 36 D C 1.119 177.440 176.300 0.035 0.000 0.968 36 D CA 0.930 54.948 54.000 0.031 0.000 0.894 36 D CB -0.082 40.734 40.800 0.027 0.000 0.909 36 D HN 0.258 nan 8.370 nan 0.000 0.520 40 A N 1.134 123.973 122.820 0.032 0.000 1.969 40 A HA -0.011 4.432 4.320 0.206 0.000 0.218 40 A C 2.072 179.686 177.584 0.050 0.000 1.169 40 A CA 1.259 53.315 52.037 0.032 0.000 0.635 40 A CB -0.586 18.433 19.000 0.031 0.000 0.810 40 A HN 0.225 nan 8.150 nan 0.000 0.445 41 I N -1.102 119.510 120.570 0.071 0.000 2.202 41 I HA -0.216 4.078 4.170 0.206 0.000 0.242 41 I C 2.696 178.849 176.117 0.061 0.000 1.091 41 I CA 1.498 62.870 61.300 0.119 0.000 1.368 41 I CB -0.297 37.768 38.000 0.108 0.000 1.058 41 I HN 0.365 nan 8.210 nan 0.000 0.410 42 R N 1.329 121.846 120.500 0.028 0.000 2.105 42 R HA -0.184 4.280 4.340 0.206 0.000 0.239 42 R C 2.249 178.556 176.300 0.011 0.000 1.135 42 R CA 1.674 57.779 56.100 0.008 0.000 0.967 42 R CB -0.215 30.089 30.300 0.007 0.000 0.861 42 R HN 0.359 nan 8.270 nan 0.000 0.442 43 A N 0.257 123.087 122.820 0.017 0.000 2.066 43 A HA -0.097 4.347 4.320 0.206 0.000 0.218 43 A C 1.979 179.569 177.584 0.010 0.000 1.157 43 A CA 1.420 53.463 52.037 0.010 0.000 0.670 43 A CB -0.352 18.653 19.000 0.008 0.000 0.804 43 A HN 0.558 nan 8.150 nan 0.000 0.453 44 S N -1.907 113.810 115.700 0.028 0.000 2.607 44 S HA 0.354 4.948 4.470 0.206 0.000 0.224 44 S C 1.367 175.991 174.600 0.039 0.000 0.969 44 S CA 1.175 59.395 58.200 0.034 0.000 0.927 44 S CB -0.200 63.047 63.200 0.079 0.000 0.772 44 S HN 1.811 nan 8.310 nan 0.000 0.533 45 G N -0.059 108.753 108.800 0.020 0.000 2.184 45 G HA2 0.021 4.105 3.960 0.206 0.000 0.206 45 G HA3 0.021 4.105 3.960 0.206 0.000 0.206 45 G C 0.127 175.012 174.900 -0.025 0.000 0.995 45 G CA -0.192 44.909 45.100 0.001 0.000 0.651 45 G HN 1.237 nan 8.290 nan 0.000 0.511 46 A N 0.251 123.036 122.820 -0.058 0.000 2.312 46 A HA 0.734 5.178 4.320 0.206 0.000 0.328 46 A C 0.156 177.673 177.584 -0.111 0.000 1.158 46 A CA -0.333 51.606 52.037 -0.162 0.000 0.821 46 A CB 0.613 19.331 19.000 -0.468 0.000 1.170 46 A HN 0.366 nan 8.150 nan 0.000 0.490 47 E N 2.954 123.092 120.200 -0.103 0.000 2.265 47 E HA 0.212 4.686 4.350 0.206 0.000 0.272 47 E C -2.268 174.284 176.600 -0.080 0.000 1.067 47 E CA -1.476 54.883 56.400 -0.067 0.000 0.900 47 E CB 0.459 30.129 29.700 -0.050 0.000 1.017 47 E HN 0.422 nan 8.360 nan 0.000 0.431 48 P HA 0.128 nan 4.420 nan 0.000 0.275 48 P C -0.956 176.340 177.300 -0.007 0.000 1.228 48 P CA -0.407 62.677 63.100 -0.025 0.000 0.786 48 P CB 0.876 32.580 31.700 0.006 0.000 0.927 49 L N 3.193 124.422 121.223 0.010 0.000 2.436 49 L HA 0.440 4.904 4.340 0.206 0.000 0.268 49 L C -1.203 175.733 176.870 0.110 0.000 0.974 49 L CA -1.017 53.851 54.840 0.047 0.000 0.826 49 L CB 2.004 44.073 42.059 0.016 0.000 1.291 49 L HN 0.134 nan 8.230 nan 0.000 0.406 50 L N 4.810 126.108 121.223 0.126 0.000 2.315 50 L HA 0.464 4.928 4.340 0.206 0.000 0.283 50 L C -1.581 175.440 176.870 0.251 0.000 1.089 50 L CA 0.477 55.408 54.840 0.152 0.000 0.833 50 L CB 0.524 42.638 42.059 0.092 0.000 1.170 50 L HN 0.744 nan 8.230 nan 0.000 0.442 51 W N 8.033 129.380 121.300 0.079 0.000 3.042 51 W HA 0.536 5.326 4.660 0.217 0.000 0.337 51 W C -2.491 174.098 176.519 0.117 0.000 1.086 51 W CA -1.704 55.710 57.345 0.115 0.000 1.236 51 W CB 1.560 31.127 29.460 0.179 0.000 1.381 51 W HN 0.394 nan 8.180 nan 0.000 0.472 52 P HA 0.457 nan 4.420 nan 0.000 0.270 52 P C 0.410 177.543 177.300 -0.278 0.000 1.223 52 P CA 1.443 64.020 63.100 -0.872 0.000 0.785 52 P CB 1.344 32.589 31.700 -0.759 0.000 0.923 53 G N 0.529 109.224 108.800 -0.175 0.000 3.532 53 G HA2 -0.102 3.982 3.960 0.206 0.000 0.196 53 G HA3 -0.102 3.982 3.960 0.206 0.000 0.196 53 G C -0.679 174.248 174.900 0.045 0.000 2.074 53 G CA -0.431 44.647 45.100 -0.036 0.000 1.323 53 G HN 0.542 nan 8.290 nan 0.000 0.439 54 E N 1.490 121.764 120.200 0.123 0.000 2.216 54 E HA 0.510 4.983 4.350 0.206 0.000 0.279 54 E C -0.784 175.982 176.600 0.276 0.000 0.997 54 E CA -0.553 55.943 56.400 0.159 0.000 0.817 54 E CB 1.881 31.664 29.700 0.140 0.000 1.096 54 E HN 0.260 nan 8.360 nan 0.000 0.393 55 E N 3.109 123.441 120.200 0.220 0.000 2.259 55 E HA 0.208 4.682 4.350 0.206 0.000 0.281 55 E C -2.194 174.530 176.600 0.207 0.000 1.027 55 E CA -1.902 54.658 56.400 0.268 0.000 0.838 55 E CB 1.000 30.814 29.700 0.191 0.000 1.066 55 E HN 0.251 nan 8.360 nan 0.000 0.401 56 P HA 0.072 nan 4.420 nan 0.000 0.271 56 P C -0.848 176.510 177.300 0.097 0.000 1.216 56 P CA -0.117 63.039 63.100 0.093 0.000 0.776 56 P CB 0.585 32.313 31.700 0.048 0.000 0.881 57 S N 2.420 118.159 115.700 0.065 0.000 2.955 57 S HA 0.169 4.763 4.470 0.206 0.000 0.294 57 S C 1.454 176.103 174.600 0.081 0.000 1.198 57 S CA -0.429 57.812 58.200 0.069 0.000 1.008 57 S CB -0.568 62.661 63.200 0.050 0.000 1.279 57 S HN 0.370 nan 8.310 nan 0.000 0.508 58 L N 0.821 122.111 121.223 0.111 0.000 2.201 58 L HA -0.046 4.418 4.340 0.206 0.000 0.212 58 L C 0.794 177.730 176.870 0.111 0.000 1.105 58 L CA 0.586 55.518 54.840 0.153 0.000 0.775 58 L CB -0.331 41.845 42.059 0.195 0.000 0.913 58 L HN 0.420 nan 8.230 nan 0.000 0.440 59 D N 0.131 120.573 120.400 0.069 0.000 2.487 59 D HA 0.233 4.996 4.640 0.206 0.000 0.243 59 D C 1.142 177.467 176.300 0.043 0.000 1.154 59 D CA 1.489 55.511 54.000 0.038 0.000 0.876 59 D CB 0.682 41.500 40.800 0.029 0.000 1.161 59 D HN 0.307 nan 8.370 nan 0.000 0.478 60 G N 1.956 110.773 108.800 0.028 0.000 2.225 60 G HA2 -0.269 3.814 3.960 0.206 0.000 0.254 60 G HA3 -0.269 3.814 3.960 0.206 0.000 0.254 60 G C 0.439 175.390 174.900 0.085 0.000 0.988 60 G CA 0.162 45.285 45.100 0.039 0.000 0.625 60 G HN 0.586 nan 8.290 nan 0.000 0.527 61 V N 2.049 122.044 119.914 0.135 0.000 2.585 61 V HA 0.423 4.666 4.120 0.206 0.000 0.296 61 V C 1.782 178.061 176.094 0.309 0.000 1.035 61 V CA 1.410 63.854 62.300 0.241 0.000 1.084 61 V CB 1.288 33.306 31.823 0.324 0.000 0.953 61 V HN 0.762 nan 8.190 nan 0.000 0.483 62 T N 0.501 115.280 114.554 0.374 0.000 2.969 62 T HA 0.223 4.696 4.350 0.206 0.000 0.250 62 T C 0.343 175.286 174.700 0.404 0.000 1.021 62 T CA 0.147 62.474 62.100 0.378 0.000 1.003 62 T CB 0.070 69.141 68.868 0.339 0.000 1.040 62 T HN 0.664 nan 8.240 nan 0.000 0.492 63 H N -0.265 119.073 119.070 0.447 0.000 2.806 63 H HA 0.731 5.442 4.556 0.259 0.000 0.367 63 H C -1.578 173.917 175.328 0.279 0.000 1.136 63 H CA -0.891 55.422 56.048 0.442 0.000 1.178 63 H CB 1.484 31.529 29.762 0.473 0.000 1.718 63 H HN 0.009 nan 8.280 nan 0.000 0.540 64 L N 2.609 123.988 121.223 0.260 0.000 2.346 64 L HA 0.439 4.902 4.340 0.206 0.000 0.276 64 L C -1.157 175.797 176.870 0.140 0.000 1.006 64 L CA -0.602 54.287 54.840 0.083 0.000 0.817 64 L CB 1.542 43.483 42.059 -0.198 0.000 1.272 64 L HN 0.471 nan 8.230 nan 0.000 0.421 65 L N 4.858 126.169 121.223 0.147 0.000 2.381 65 L HA 0.660 5.123 4.340 0.206 0.000 0.274 65 L C -1.260 175.663 176.870 0.089 0.000 0.988 65 L CA -0.152 54.759 54.840 0.119 0.000 0.824 65 L CB 1.461 43.617 42.059 0.160 0.000 1.263 65 L HN 0.305 nan 8.230 nan 0.000 0.410 66 I N 4.420 124.980 120.570 -0.018 0.000 2.382 66 I HA 0.358 4.652 4.170 0.206 0.000 0.286 66 I C 0.420 176.511 176.117 -0.044 0.000 1.002 66 I CA -0.074 61.243 61.300 0.029 0.000 1.135 66 I CB 1.294 39.266 38.000 -0.046 0.000 1.288 66 I HN 0.692 nan 8.210 nan 0.000 0.448 67 S N 2.573 118.300 115.700 0.044 0.000 2.540 67 S HA 0.064 4.658 4.470 0.206 0.000 0.222 67 S C 0.767 175.398 174.600 0.052 0.000 1.008 67 S CA -0.176 58.021 58.200 -0.004 0.000 0.939 67 S CB 0.390 63.600 63.200 0.017 0.000 0.865 67 S HN 0.699 nan 8.310 nan 0.000 0.499 68 T N 3.630 118.269 114.554 0.143 0.000 2.853 68 T HA 0.443 4.917 4.350 0.206 0.000 0.298 68 T C 0.439 175.251 174.700 0.186 0.000 0.978 68 T CA -0.169 62.043 62.100 0.188 0.000 1.152 68 T CB 0.718 69.739 68.868 0.255 0.000 0.914 68 T HN 0.331 nan 8.240 nan 0.000 0.539 69 A N 6.126 129.043 122.820 0.162 0.000 2.445 69 A HA 0.482 4.926 4.320 0.206 0.000 0.242 69 A C -1.745 175.966 177.584 0.210 0.000 1.075 69 A CA -1.288 50.857 52.037 0.179 0.000 0.777 69 A CB -0.252 18.844 19.000 0.160 0.000 1.013 69 A HN 0.589 nan 8.150 nan 0.000 0.493 70 P HA 0.312 nan 4.420 nan 0.000 0.276 70 P C -1.090 176.282 177.300 0.121 0.000 1.244 70 P CA -0.141 63.083 63.100 0.207 0.000 0.801 70 P CB 0.996 32.867 31.700 0.285 0.000 1.006 71 D N -1.484 118.844 120.400 -0.120 0.000 2.668 71 D HA 0.160 4.924 4.640 0.206 0.000 0.249 71 D C 1.107 176.720 176.300 -1.145 0.000 1.150 71 D CA -0.534 53.159 54.000 -0.511 0.000 1.090 71 D CB -0.557 40.035 40.800 -0.345 0.000 1.244 71 D HN 0.208 nan 8.370 nan 0.000 0.636 72 S N -2.026 112.801 115.700 -1.454 0.000 2.547 72 S HA 0.055 4.649 4.470 0.206 0.000 0.235 72 S C 1.721 175.952 174.600 -0.616 0.000 0.980 72 S CA 0.555 57.919 58.200 -1.394 0.000 0.941 72 S CB -0.883 61.874 63.200 -0.737 0.000 0.763 72 S HN 0.669 nan 8.310 nan 0.000 0.532 73 G N -0.153 108.390 108.800 -0.428 0.000 3.020 73 G HA2 0.542 4.625 3.960 0.206 0.000 0.217 73 G HA3 0.542 4.625 3.960 0.206 0.000 0.217 73 G C 0.796 175.594 174.900 -0.169 0.000 1.144 73 G CA 0.123 45.085 45.100 -0.230 0.000 0.760 73 G HN 1.092 nan 8.290 nan 0.000 0.548 74 G N 0.199 108.894 108.800 -0.176 0.000 2.594 74 G HA2 -0.205 3.878 3.960 0.206 0.000 0.217 74 G HA3 -0.205 3.878 3.960 0.206 0.000 0.217 74 G C -1.069 173.814 174.900 -0.028 0.000 1.163 74 G CA -0.002 45.059 45.100 -0.065 0.000 1.074 74 G HN 0.339 nan 8.290 nan 0.000 0.589 75 D N 2.474 122.850 120.400 -0.040 0.000 2.280 75 D HA 0.429 5.193 4.640 0.206 0.000 0.243 75 D C -0.862 175.433 176.300 -0.007 0.000 1.129 75 D CA -1.287 52.729 54.000 0.026 0.000 0.848 75 D CB 1.930 42.718 40.800 -0.019 0.000 1.107 75 D HN 0.070 nan 8.370 nan 0.000 0.471 76 P HA -0.090 nan 4.420 nan 0.000 0.222 76 P C 1.628 179.017 177.300 0.148 0.000 1.153 76 P CA 0.282 63.434 63.100 0.086 0.000 0.798 76 P CB 0.608 32.389 31.700 0.134 0.000 0.796 77 V N 0.579 120.559 119.914 0.111 0.000 2.307 77 V HA -0.194 4.050 4.120 0.206 0.000 0.245 77 V C 2.779 178.773 176.094 -0.168 0.000 1.045 77 V CA 1.485 63.745 62.300 -0.066 0.000 1.024 77 V CB -1.202 30.424 31.823 -0.328 0.000 0.651 77 V HN 0.004 nan 8.190 nan 0.000 0.449 78 L N 0.218 121.261 121.223 -0.300 0.000 2.083 78 L HA -0.144 4.320 4.340 0.206 0.000 0.209 78 L C 2.697 179.437 176.870 -0.217 0.000 1.083 78 L CA 1.436 56.023 54.840 -0.423 0.000 0.752 78 L CB -0.781 40.855 42.059 -0.705 0.000 0.899 78 L HN 0.369 nan 8.230 nan 0.000 0.433 79 A N -0.142 122.599 122.820 -0.132 0.000 1.972 79 A HA -0.103 4.341 4.320 0.206 0.000 0.219 79 A C 2.412 179.980 177.584 -0.026 0.000 1.169 79 A CA 1.797 53.786 52.037 -0.080 0.000 0.635 79 A CB -0.418 18.544 19.000 -0.063 0.000 0.810 79 A HN 0.422 nan 8.150 nan 0.000 0.446 80 A N -1.532 121.314 122.820 0.043 0.000 1.973 80 A HA 0.475 4.919 4.320 0.206 0.000 0.210 80 A C 1.553 179.209 177.584 0.119 0.000 1.200 80 A CA 0.898 53.010 52.037 0.125 0.000 0.707 80 A CB 0.030 19.223 19.000 0.321 0.000 0.862 80 A HN 0.400 nan 8.150 nan 0.000 0.461 81 L N -1.417 119.837 121.223 0.053 0.000 3.298 81 L HA 0.244 4.708 4.340 0.206 0.000 0.296 81 L C 2.052 178.896 176.870 -0.044 0.000 1.237 81 L CA 0.275 55.133 54.840 0.031 0.000 1.038 81 L CB 0.518 42.593 42.059 0.026 0.000 1.423 81 L HN 0.381 nan 8.230 nan 0.000 0.605 82 G N 0.240 108.974 108.800 -0.111 0.000 2.440 82 G HA2 -0.262 3.822 3.960 0.206 0.000 0.218 82 G HA3 -0.262 3.822 3.960 0.206 0.000 0.218 82 G C 1.014 175.864 174.900 -0.084 0.000 1.154 82 G CA 1.042 46.040 45.100 -0.171 0.000 0.767 82 G HN 0.243 nan 8.290 nan 0.000 0.552 83 D N 0.358 120.731 120.400 -0.044 0.000 2.117 83 D HA -0.068 4.696 4.640 0.206 0.000 0.197 83 D C 2.749 179.061 176.300 0.019 0.000 0.987 83 D CA 1.034 55.025 54.000 -0.015 0.000 0.829 83 D CB -0.244 40.552 40.800 -0.007 0.000 0.961 83 D HN 0.302 nan 8.370 nan 0.000 0.460 84 Q N 0.057 119.881 119.800 0.040 0.000 2.119 84 Q HA 0.002 4.466 4.340 0.206 0.000 0.201 84 Q C 2.362 178.437 176.000 0.124 0.000 0.972 84 Q CA 0.657 56.507 55.803 0.078 0.000 0.847 84 Q CB -0.067 28.730 28.738 0.100 0.000 0.903 84 Q HN 0.352 nan 8.270 nan 0.000 0.433 85 I N 0.132 120.776 120.570 0.124 0.000 2.202 85 I HA -0.272 4.022 4.170 0.206 0.000 0.242 85 I C 2.239 178.490 176.117 0.224 0.000 1.091 85 I CA 0.974 62.408 61.300 0.224 0.000 1.368 85 I CB -0.456 37.612 38.000 0.114 0.000 1.058 85 I HN 0.195 nan 8.210 nan 0.000 0.410 86 A N 0.796 123.673 122.820 0.095 0.000 1.908 86 A HA -0.209 4.235 4.320 0.206 0.000 0.218 86 A C 2.494 180.125 177.584 0.079 0.000 1.181 86 A CA 2.007 54.088 52.037 0.073 0.000 0.627 86 A CB -0.858 18.148 19.000 0.009 0.000 0.818 86 A HN 0.451 nan 8.150 nan 0.000 0.445 87 A N -0.698 122.162 122.820 0.066 0.000 2.015 87 A HA -0.063 4.380 4.320 0.206 0.000 0.219 87 A C 2.057 179.660 177.584 0.032 0.000 1.163 87 A CA 1.249 53.311 52.037 0.042 0.000 0.646 87 A CB -0.268 18.752 19.000 0.033 0.000 0.806 87 A HN 0.535 nan 8.150 nan 0.000 0.448 88 R N -0.830 119.706 120.500 0.060 0.000 2.427 88 R HA 0.351 4.815 4.340 0.206 0.000 0.262 88 R C 1.892 178.114 176.300 -0.130 0.000 0.943 88 R CA 0.427 56.489 56.100 -0.064 0.000 1.081 88 R CB -0.040 30.203 30.300 -0.095 0.000 1.166 88 R HN 0.430 nan 8.270 nan 0.000 0.534 89 A N 1.712 124.594 122.820 0.104 0.000 1.915 89 A HA -0.276 4.168 4.320 0.206 0.000 0.220 89 A C 2.318 179.952 177.584 0.084 0.000 1.198 89 A CA 2.191 54.361 52.037 0.222 0.000 0.647 89 A CB -0.594 18.503 19.000 0.162 0.000 0.825 89 A HN 0.400 nan 8.150 nan 0.000 0.456 90 A N -0.282 122.528 122.820 -0.017 0.000 2.125 90 A HA -0.124 4.320 4.320 0.206 0.000 0.219 90 A C 2.084 179.609 177.584 -0.098 0.000 1.156 90 A CA 1.614 53.634 52.037 -0.028 0.000 0.671 90 A CB -0.571 18.414 19.000 -0.024 0.000 0.794 90 A HN 0.865 nan 8.150 nan 0.000 0.459 91 Q N -1.631 117.998 119.800 -0.284 0.000 2.331 91 Q HA 0.092 4.556 4.340 0.206 0.000 0.203 91 Q C -0.374 175.454 176.000 -0.287 0.000 0.944 91 Q CA 0.048 55.647 55.803 -0.342 0.000 0.892 91 Q CB -0.205 28.251 28.738 -0.470 0.000 0.983 91 Q HN 0.430 nan 8.270 nan 0.000 0.482 92 F N 1.358 121.339 119.950 0.052 0.000 2.399 92 F HA 0.360 4.924 4.527 0.061 0.000 0.342 92 F C 1.402 177.214 175.800 0.021 0.000 1.106 92 F CA -0.781 57.245 58.000 0.043 0.000 1.196 92 F CB 0.884 39.928 39.000 0.074 0.000 1.163 92 F HN -0.101 nan 8.300 nan 0.000 0.547 93 R N 1.004 121.579 120.500 0.125 0.000 2.140 93 R HA 0.025 4.488 4.340 0.206 0.000 0.213 93 R C -0.715 175.714 176.300 0.216 0.000 1.059 93 R CA 0.665 56.809 56.100 0.074 0.000 1.000 93 R CB 0.301 30.554 30.300 -0.080 0.000 0.910 93 R HN 0.724 nan 8.270 nan 0.000 0.455 94 W N -0.101 121.148 121.300 -0.085 0.000 3.624 94 W HA 0.348 5.131 4.660 0.204 0.000 0.312 94 W C -1.969 174.604 176.519 0.090 0.000 1.203 94 W CA -0.615 56.770 57.345 0.066 0.000 1.225 94 W CB 1.304 30.806 29.460 0.070 0.000 1.321 94 W HN -0.411 nan 8.180 nan 0.000 0.506 95 V N 5.239 124.945 119.914 -0.348 0.000 2.487 95 V HA 0.849 5.093 4.120 0.206 0.000 0.298 95 V C 0.161 175.663 176.094 -0.987 0.000 1.028 95 V CA -0.555 61.434 62.300 -0.518 0.000 0.860 95 V CB 1.617 33.239 31.823 -0.336 0.000 0.991 95 V HN 0.728 nan 8.190 nan 0.000 0.427 96 G N 3.074 111.243 108.800 -1.051 0.000 2.487 96 G HA2 0.532 4.616 3.960 0.206 0.000 0.314 96 G HA3 0.532 4.616 3.960 0.206 0.000 0.314 96 G C -1.658 173.094 174.900 -0.247 0.000 1.267 96 G CA -0.434 44.275 45.100 -0.652 0.000 0.937 96 G HN 0.584 nan 8.290 nan 0.000 0.481 97 Y N 3.644 123.781 120.300 -0.272 0.000 2.331 97 Y HA 0.565 5.235 4.550 0.200 0.000 0.338 97 Y C -0.225 175.680 175.900 0.009 0.000 0.976 97 Y CA -1.192 56.711 58.100 -0.328 0.000 1.137 97 Y CB 1.171 39.263 38.460 -0.613 0.000 1.172 97 Y HN 0.354 nan 8.280 nan 0.000 0.478 98 L N 6.552 127.377 121.223 -0.663 0.000 2.283 98 L HA 0.319 4.783 4.340 0.206 0.000 0.287 98 L C 0.406 176.882 176.870 -0.656 0.000 1.073 98 L CA -0.046 54.552 54.840 -0.404 0.000 0.822 98 L CB 0.673 42.585 42.059 -0.245 0.000 1.186 98 L HN 0.660 nan 8.230 nan 0.000 0.436 99 S N 1.836 117.398 115.700 -0.230 0.000 2.721 99 S HA 0.770 5.364 4.470 0.206 0.000 0.296 99 S C -0.135 174.483 174.600 0.031 0.000 1.093 99 S CA -0.111 58.064 58.200 -0.042 0.000 0.959 99 S CB 1.828 65.130 63.200 0.171 0.000 1.301 99 S HN 0.721 nan 8.310 nan 0.000 0.550 100 T N -1.834 112.759 114.554 0.066 0.000 2.865 100 T HA 0.435 4.909 4.350 0.206 0.000 0.294 100 T C 0.702 175.436 174.700 0.057 0.000 1.119 100 T CA 0.117 62.263 62.100 0.076 0.000 1.007 100 T CB 0.746 69.665 68.868 0.084 0.000 1.225 100 T HN 0.651 nan 8.240 nan 0.000 0.515 101 T N -1.597 113.025 114.554 0.113 0.000 3.160 101 T HA 0.226 4.700 4.350 0.206 0.000 0.257 101 T C 2.056 176.827 174.700 0.118 0.000 1.147 101 T CA 0.539 62.738 62.100 0.164 0.000 1.064 101 T CB -0.613 68.426 68.868 0.284 0.000 0.949 101 T HN 0.903 nan 8.240 nan 0.000 0.526 102 A N 1.823 124.682 122.820 0.065 0.000 2.172 102 A HA 0.148 4.592 4.320 0.206 0.000 0.216 102 A C 2.490 180.058 177.584 -0.028 0.000 1.154 102 A CA 1.128 53.183 52.037 0.029 0.000 0.701 102 A CB -0.981 18.001 19.000 -0.030 0.000 0.789 102 A HN 0.756 nan 8.150 nan 0.000 0.465 103 V N -4.001 115.839 119.914 -0.123 0.000 2.720 103 V HA -0.238 4.006 4.120 0.206 0.000 0.256 103 V C 2.040 178.032 176.094 -0.169 0.000 1.082 103 V CA 1.689 63.871 62.300 -0.196 0.000 1.101 103 V CB -1.394 30.243 31.823 -0.310 0.000 0.693 103 V HN 0.528 nan 8.190 nan 0.000 0.479 104 Y N 2.088 122.438 120.300 0.083 0.000 2.365 104 Y HA 0.506 5.180 4.550 0.206 0.000 0.293 104 Y C 1.999 178.029 175.900 0.217 0.000 1.119 104 Y CA 0.505 58.688 58.100 0.139 0.000 1.203 104 Y CB -0.667 37.834 38.460 0.069 0.000 1.026 104 Y HN 0.586 nan 8.280 nan 0.000 0.549 105 G N 0.211 109.172 108.800 0.268 0.000 2.542 105 G HA2 -0.287 3.797 3.960 0.206 0.000 0.235 105 G HA3 -0.287 3.797 3.960 0.206 0.000 0.235 105 G C -1.144 173.870 174.900 0.190 0.000 1.286 105 G CA -0.228 44.963 45.100 0.152 0.000 0.904 105 G HN 0.261 nan 8.290 nan 0.000 0.577 106 D N -0.152 120.262 120.400 0.023 0.000 2.232 106 D HA 0.593 5.357 4.640 0.206 0.000 0.242 106 D C 0.755 176.945 176.300 -0.183 0.000 1.093 106 D CA -0.354 53.640 54.000 -0.011 0.000 0.845 106 D CB 0.255 41.028 40.800 -0.046 0.000 1.124 106 D HN 0.482 nan 8.370 nan 0.000 0.467 107 H N 2.794 121.847 119.070 -0.029 0.000 2.649 107 H HA 0.089 4.768 4.556 0.206 0.000 0.258 107 H C -0.162 175.130 175.328 -0.060 0.000 1.165 107 H CA -0.270 55.755 56.048 -0.039 0.000 1.006 107 H CB 0.580 30.313 29.762 -0.048 0.000 1.743 107 H HN 0.522 nan 8.280 nan 0.000 0.609 108 D N 1.256 121.655 120.400 -0.003 0.000 2.733 108 D HA -0.212 4.552 4.640 0.206 0.000 0.232 108 D C 1.493 177.758 176.300 -0.058 0.000 1.161 108 D CA 1.596 55.573 54.000 -0.038 0.000 0.653 108 D CB -1.262 39.518 40.800 -0.034 0.000 1.052 108 D HN 0.856 nan 8.370 nan 0.000 0.424 109 G N -2.237 106.510 108.800 -0.088 0.000 2.217 109 G HA2 -0.096 3.987 3.960 0.206 0.000 0.246 109 G HA3 -0.096 3.987 3.960 0.206 0.000 0.246 109 G C 0.634 175.405 174.900 -0.215 0.000 0.990 109 G CA 0.752 45.750 45.100 -0.170 0.000 0.627 109 G HN 1.384 nan 8.290 nan 0.000 0.522 110 A N -0.500 122.261 122.820 -0.098 0.000 2.386 110 A HA 0.522 4.965 4.320 0.206 0.000 0.246 110 A C 0.157 177.640 177.584 -0.170 0.000 1.089 110 A CA 0.304 52.310 52.037 -0.053 0.000 0.790 110 A CB 0.234 19.271 19.000 0.062 0.000 1.042 110 A HN 0.693 nan 8.150 nan 0.000 0.497 111 W N 0.303 121.552 121.300 -0.085 0.000 2.272 111 W HA 0.452 5.235 4.660 0.205 0.000 0.318 111 W C 0.229 176.611 176.519 -0.228 0.000 1.255 111 W CA -0.017 57.246 57.345 -0.136 0.000 1.200 111 W CB 1.149 30.554 29.460 -0.093 0.000 1.170 111 W HN 0.638 nan 8.180 nan 0.000 0.549 112 V N 0.538 120.377 119.914 -0.126 0.000 3.046 112 V HA 0.794 5.038 4.120 0.206 0.000 0.316 112 V C -0.634 175.304 176.094 -0.260 0.000 1.104 112 V CA -0.921 61.162 62.300 -0.361 0.000 1.006 112 V CB 1.790 33.093 31.823 -0.866 0.000 1.058 112 V HN 0.600 nan 8.190 nan 0.000 0.440 113 D N 0.050 120.302 120.400 -0.246 0.000 2.781 113 D HA 0.406 5.169 4.640 0.206 0.000 0.295 113 D C 0.333 176.623 176.300 -0.017 0.000 1.143 113 D CA -0.571 53.367 54.000 -0.103 0.000 1.076 113 D CB 0.995 41.784 40.800 -0.020 0.000 1.444 113 D HN 0.404 nan 8.370 nan 0.000 0.567 114 E N -1.228 119.017 120.200 0.075 0.000 2.463 114 E HA -0.016 4.458 4.350 0.206 0.000 0.201 114 E C 1.315 177.979 176.600 0.106 0.000 1.045 114 E CA 1.601 58.080 56.400 0.133 0.000 0.872 114 E CB -0.298 29.429 29.700 0.046 0.000 0.797 114 E HN 0.612 nan 8.360 nan 0.000 0.538 115 T N -3.785 110.810 114.554 0.069 0.000 3.040 115 T HA 0.089 4.563 4.350 0.206 0.000 0.250 115 T C 0.931 175.679 174.700 0.079 0.000 1.058 115 T CA -0.317 61.816 62.100 0.055 0.000 0.988 115 T CB 0.025 68.909 68.868 0.026 0.000 0.993 115 T HN -0.171 nan 8.240 nan 0.000 0.519 116 T N 4.903 119.515 114.554 0.097 0.000 2.928 116 T HA 0.303 4.776 4.350 0.206 0.000 0.305 116 T C -2.394 172.430 174.700 0.206 0.000 1.035 116 T CA -0.611 61.557 62.100 0.112 0.000 1.145 116 T CB 0.646 69.500 68.868 -0.024 0.000 0.963 116 T HN 0.246 nan 8.240 nan 0.000 0.545 117 P HA 0.187 nan 4.420 nan 0.000 0.269 117 P C -0.531 176.890 177.300 0.200 0.000 1.215 117 P CA -0.362 62.828 63.100 0.151 0.000 0.780 117 P CB 0.401 32.169 31.700 0.114 0.000 0.898 118 L N 2.172 123.467 121.223 0.120 0.000 2.265 118 L HA 0.371 4.835 4.340 0.206 0.000 0.288 118 L C 0.621 177.536 176.870 0.075 0.000 1.058 118 L CA -0.041 54.850 54.840 0.085 0.000 0.809 118 L CB 0.424 42.481 42.059 -0.002 0.000 1.179 118 L HN 0.454 nan 8.230 nan 0.000 0.429 119 T N -0.113 114.500 114.554 0.098 0.000 3.732 119 T HA 0.306 4.780 4.350 0.206 0.000 0.234 119 T C -2.410 172.306 174.700 0.026 0.000 1.146 119 T CA -1.571 60.558 62.100 0.048 0.000 1.454 119 T CB 0.378 69.262 68.868 0.026 0.000 0.910 119 T HN 0.212 nan 8.240 nan 0.000 0.640 120 P HA 0.157 nan 4.420 nan 0.000 0.269 120 P C 0.916 178.190 177.300 -0.044 0.000 1.209 120 P CA 0.115 63.202 63.100 -0.022 0.000 0.776 120 P CB 1.060 32.729 31.700 -0.052 0.000 0.876 121 T N -1.689 112.830 114.554 -0.058 0.000 3.044 121 T HA 0.497 4.971 4.350 0.206 0.000 0.260 121 T C 0.527 175.167 174.700 -0.100 0.000 1.019 121 T CA -0.177 61.883 62.100 -0.065 0.000 0.921 121 T CB 0.062 68.901 68.868 -0.049 0.000 1.053 121 T HN 0.511 nan 8.240 nan 0.000 0.533 122 A N 0.284 123.015 122.820 -0.148 0.000 2.384 122 A HA 0.935 5.379 4.320 0.206 0.000 0.312 122 A C 1.556 178.940 177.584 -0.333 0.000 1.113 122 A CA -0.345 51.559 52.037 -0.222 0.000 0.779 122 A CB 0.952 19.799 19.000 -0.256 0.000 1.307 122 A HN 0.353 nan 8.150 nan 0.000 0.436 123 A N 0.836 123.386 122.820 -0.450 0.000 1.892 123 A HA -0.166 4.278 4.320 0.206 0.000 0.218 123 A C 2.086 178.909 177.584 -1.269 0.000 1.188 123 A CA 2.199 53.751 52.037 -0.809 0.000 0.631 123 A CB -0.504 17.996 19.000 -0.834 0.000 0.822 123 A HN 0.827 nan 8.150 nan 0.000 0.447 124 R N -0.515 119.426 120.500 -0.931 0.000 2.081 124 R HA -0.051 4.413 4.340 0.206 0.000 0.235 124 R C 2.326 178.448 176.300 -0.297 0.000 1.131 124 R CA 1.445 57.183 56.100 -0.603 0.000 0.960 124 R CB -1.055 29.044 30.300 -0.335 0.000 0.856 124 R HN 0.534 nan 8.270 nan 0.000 0.436 125 G N 0.142 108.778 108.800 -0.272 0.000 2.421 125 G HA2 -0.267 3.817 3.960 0.206 0.000 0.216 125 G HA3 -0.267 3.817 3.960 0.206 0.000 0.216 125 G C 1.322 176.166 174.900 -0.092 0.000 1.171 125 G CA 0.621 45.637 45.100 -0.140 0.000 0.775 125 G HN 0.248 nan 8.290 nan 0.000 0.543 126 R N -0.756 119.654 120.500 -0.151 0.000 2.083 126 R HA -0.119 4.345 4.340 0.206 0.000 0.237 126 R C 2.410 178.785 176.300 0.125 0.000 1.137 126 R CA 1.625 57.701 56.100 -0.041 0.000 0.951 126 R CB -0.320 29.944 30.300 -0.060 0.000 0.851 126 R HN 0.473 nan 8.270 nan 0.000 0.434 127 W N 0.601 121.904 121.300 0.005 0.000 2.402 127 W HA -0.049 4.733 4.660 0.204 0.000 0.286 127 W C 2.192 178.736 176.519 0.042 0.000 1.221 127 W CA 0.356 57.713 57.345 0.020 0.000 1.257 127 W CB -0.741 28.735 29.460 0.027 0.000 1.120 127 W HN 0.062 nan 8.180 nan 0.000 0.551 128 R N 0.756 121.403 120.500 0.245 0.000 2.090 128 R HA -0.019 4.445 4.340 0.206 0.000 0.228 128 R C 1.044 177.431 176.300 0.145 0.000 1.110 128 R CA 0.800 57.023 56.100 0.205 0.000 0.973 128 R CB -0.963 29.421 30.300 0.139 0.000 0.869 128 R HN -0.147 nan 8.270 nan 0.000 0.440 132 E N 0.742 120.904 120.200 -0.064 0.000 2.058 132 E HA -0.260 4.214 4.350 0.206 0.000 0.194 132 E C 1.945 178.519 176.600 -0.044 0.000 0.997 132 E CA 1.722 58.075 56.400 -0.078 0.000 0.801 132 E CB -0.186 29.519 29.700 0.009 0.000 0.746 132 E HN 0.755 nan 8.360 nan 0.000 0.450 133 Q N 0.367 120.145 119.800 -0.037 0.000 2.170 133 Q HA -0.192 4.272 4.340 0.206 0.000 0.203 133 Q C 2.166 178.122 176.000 -0.072 0.000 0.976 133 Q CA 1.128 56.906 55.803 -0.042 0.000 0.858 133 Q CB -0.025 28.694 28.738 -0.032 0.000 0.907 133 Q HN 0.353 nan 8.270 nan 0.000 0.433 134 Q N -0.754 118.975 119.800 -0.118 0.000 2.083 134 Q HA -0.159 4.305 4.340 0.206 0.000 0.198 134 Q C 1.627 177.466 176.000 -0.267 0.000 0.969 134 Q CA 1.156 56.830 55.803 -0.214 0.000 0.838 134 Q CB -0.079 28.483 28.738 -0.293 0.000 0.900 134 Q HN 0.463 nan 8.270 nan 0.000 0.436 135 W N 1.373 122.532 121.300 -0.235 0.000 2.381 135 W HA -0.137 4.631 4.660 0.180 0.000 0.301 135 W C 2.145 178.563 176.519 -0.167 0.000 1.205 135 W CA 0.819 58.025 57.345 -0.232 0.000 1.285 135 W CB 0.062 29.312 29.460 -0.350 0.000 1.133 135 W HN 0.187 nan 8.180 nan 0.000 0.521 136 Q N -0.403 119.431 119.800 0.057 0.000 2.364 136 Q HA -0.078 4.386 4.340 0.206 0.000 0.207 136 Q C 2.135 178.125 176.000 -0.018 0.000 0.970 136 Q CA 1.168 56.974 55.803 0.004 0.000 0.888 136 Q CB -0.309 28.415 28.738 -0.023 0.000 0.951 136 Q HN 0.293 nan 8.270 nan 0.000 0.469 137 A N 0.333 123.129 122.820 -0.041 0.000 2.178 137 A HA 0.092 4.536 4.320 0.206 0.000 0.211 137 A C 0.884 178.437 177.584 -0.050 0.000 1.157 137 A CA -0.097 51.908 52.037 -0.053 0.000 0.780 137 A CB 0.391 19.346 19.000 -0.075 0.000 0.828 137 A HN 0.098 nan 8.150 nan 0.000 0.476 138 V N 2.728 122.614 119.914 -0.046 0.000 2.450 138 V HA 0.124 4.368 4.120 0.206 0.000 0.281 138 V C -2.308 173.791 176.094 0.008 0.000 1.019 138 V CA -1.072 61.212 62.300 -0.027 0.000 1.062 138 V CB 0.307 32.127 31.823 -0.005 0.000 0.979 138 V HN 0.264 nan 8.190 nan 0.000 0.477 139 P HA 0.192 nan 4.420 nan 0.000 0.271 139 P C 0.326 177.646 177.300 0.032 0.000 1.220 139 P CA 0.037 63.144 63.100 0.011 0.000 0.768 139 P CB 0.047 31.751 31.700 0.006 0.000 0.848 140 N N -1.037 117.680 118.700 0.028 0.000 2.782 140 N HA -0.221 4.643 4.740 0.206 0.000 0.251 140 N C -0.411 175.140 175.510 0.069 0.000 1.101 140 N CA -0.000 53.074 53.050 0.039 0.000 0.764 140 N CB -1.654 36.855 38.487 0.038 0.000 1.122 140 N HN 0.269 nan 8.380 nan 0.000 0.561 141 L N 1.711 122.978 121.223 0.073 0.000 2.305 141 L HA 0.390 4.854 4.340 0.206 0.000 0.281 141 L C -1.794 175.106 176.870 0.049 0.000 1.085 141 L CA -1.738 53.168 54.840 0.110 0.000 0.813 141 L CB 0.462 42.598 42.059 0.129 0.000 1.157 141 L HN -0.102 nan 8.230 nan 0.000 0.436 142 P HA 0.086 nan 4.420 nan 0.000 0.230 142 P C -0.736 176.502 177.300 -0.104 0.000 1.791 142 P CA -0.349 62.769 63.100 0.030 0.000 1.020 142 P CB 0.052 31.853 31.700 0.168 0.000 1.977 143 L N 3.397 124.487 121.223 -0.222 0.000 2.326 143 L HA 0.348 4.812 4.340 0.206 0.000 0.278 143 L C -0.494 176.046 176.870 -0.550 0.000 1.092 143 L CA -0.145 54.528 54.840 -0.279 0.000 0.810 143 L CB 0.238 42.210 42.059 -0.145 0.000 1.153 143 L HN 0.218 nan 8.230 nan 0.000 0.439 144 H N 3.125 121.987 119.070 -0.346 0.000 2.589 144 H HA 0.654 5.314 4.556 0.173 0.000 0.351 144 H C -0.990 174.096 175.328 -0.403 0.000 1.074 144 H CA -0.719 55.127 56.048 -0.336 0.000 1.203 144 H CB 1.860 31.485 29.762 -0.229 0.000 1.558 144 H HN 0.397 nan 8.280 nan 0.000 0.522 145 V N 4.042 123.734 119.914 -0.369 0.000 2.417 145 V HA 0.324 4.568 4.120 0.206 0.000 0.291 145 V C -0.889 174.981 176.094 -0.373 0.000 1.024 145 V CA -0.674 61.500 62.300 -0.209 0.000 0.861 145 V CB 0.629 32.414 31.823 -0.064 0.000 0.985 145 V HN 0.599 nan 8.190 nan 0.000 0.436 146 F N 3.788 123.825 119.950 0.144 0.000 2.382 146 F HA 0.544 5.189 4.527 0.196 0.000 0.361 146 F C 0.732 176.588 175.800 0.093 0.000 1.109 146 F CA -0.713 57.383 58.000 0.160 0.000 1.031 146 F CB 1.193 40.270 39.000 0.129 0.000 1.234 146 F HN 0.273 nan 8.300 nan 0.000 0.445 147 R N 4.346 124.987 120.500 0.235 0.000 2.308 147 R HA 0.372 4.836 4.340 0.206 0.000 0.325 147 R C -0.638 175.778 176.300 0.194 0.000 1.161 147 R CA -0.280 55.922 56.100 0.172 0.000 1.022 147 R CB 0.319 30.702 30.300 0.139 0.000 1.091 147 R HN 0.610 nan 8.270 nan 0.000 0.497 148 L N 2.436 123.751 121.223 0.154 0.000 2.371 148 L HA 0.348 4.812 4.340 0.206 0.000 0.272 148 L C 0.971 177.919 176.870 0.130 0.000 1.124 148 L CA -0.440 54.482 54.840 0.137 0.000 0.816 148 L CB 0.981 43.095 42.059 0.091 0.000 1.129 148 L HN 0.595 nan 8.230 nan 0.000 0.448 149 A N 2.198 125.099 122.820 0.134 0.000 2.250 149 A HA 0.561 5.005 4.320 0.206 0.000 0.283 149 A C 0.622 178.253 177.584 0.079 0.000 1.206 149 A CA 0.055 52.164 52.037 0.120 0.000 0.840 149 A CB -0.056 19.025 19.000 0.135 0.000 1.220 149 A HN 0.789 nan 8.150 nan 0.000 0.505 150 G N -0.642 108.178 108.800 0.033 0.000 2.272 150 G HA2 0.417 4.501 3.960 0.206 0.000 0.247 150 G HA3 0.417 4.501 3.960 0.206 0.000 0.247 150 G C -0.219 174.712 174.900 0.052 0.000 1.272 150 G CA -0.119 44.961 45.100 -0.034 0.000 0.921 150 G HN 0.553 nan 8.290 nan 0.000 0.495 151 I N 2.194 122.775 120.570 0.018 0.000 2.396 151 I HA 0.441 4.735 4.170 0.206 0.000 0.292 151 I C 0.082 176.237 176.117 0.064 0.000 0.999 151 I CA -0.717 60.612 61.300 0.047 0.000 1.310 151 I CB 1.207 39.204 38.000 -0.005 0.000 1.404 151 I HN 0.693 nan 8.210 nan 0.000 0.496 152 Y N 3.561 123.801 120.300 -0.100 0.000 2.644 152 Y HA 0.968 5.642 4.550 0.207 0.000 0.338 152 Y C -0.176 175.579 175.900 -0.242 0.000 1.119 152 Y CA -0.729 57.282 58.100 -0.148 0.000 1.060 152 Y CB 1.800 40.213 38.460 -0.079 0.000 1.294 152 Y HN 0.749 nan 8.280 nan 0.000 0.472 153 G N -0.043 108.581 108.800 -0.293 0.000 2.345 153 G HA2 0.296 4.380 3.960 0.206 0.000 0.285 153 G HA3 0.296 4.380 3.960 0.206 0.000 0.285 153 G C -3.465 171.406 174.900 -0.049 0.000 1.297 153 G CA -1.270 43.532 45.100 -0.495 0.000 0.875 153 G HN 0.499 nan 8.290 nan 0.000 0.506 154 P HA 0.325 nan 4.420 nan 0.000 0.258 154 P C 0.967 178.329 177.300 0.103 0.000 1.187 154 P CA 2.199 65.333 63.100 0.057 0.000 0.767 154 P CB 0.525 32.241 31.700 0.027 0.000 0.770 155 G N 2.943 111.767 108.800 0.040 0.000 2.143 155 G HA2 -0.298 3.785 3.960 0.206 0.000 0.249 155 G HA3 -0.298 3.785 3.960 0.206 0.000 0.249 155 G C 0.407 175.248 174.900 -0.099 0.000 0.981 155 G CA 0.035 45.130 45.100 -0.009 0.000 0.665 155 G HN 0.665 nan 8.290 nan 0.000 0.528 156 R N -0.168 120.253 120.500 -0.132 0.000 2.684 156 R HA 0.531 4.995 4.340 0.206 0.000 0.252 156 R C 0.675 176.877 176.300 -0.164 0.000 1.628 156 R CA 0.349 56.295 56.100 -0.258 0.000 1.622 156 R CB -0.048 29.943 30.300 -0.516 0.000 1.418 156 R HN 0.561 nan 8.270 nan 0.000 0.697 157 G N 0.791 109.426 108.800 -0.275 0.000 2.887 157 G HA2 0.369 4.453 3.960 0.206 0.000 0.277 157 G HA3 0.369 4.453 3.960 0.206 0.000 0.277 157 G C -1.799 173.058 174.900 -0.073 0.000 1.346 157 G CA -1.301 43.751 45.100 -0.081 0.000 1.058 157 G HN 0.156 nan 8.290 nan 0.000 0.535 158 P HA 0.004 nan 4.420 nan 0.000 0.215 158 P C 0.683 178.123 177.300 0.234 0.000 1.153 158 P CA 0.775 63.994 63.100 0.199 0.000 0.853 158 P CB -0.083 31.762 31.700 0.242 0.000 0.788 166 G N -0.560 108.252 108.800 0.021 0.000 2.378 166 G HA2 0.515 4.599 3.960 0.206 0.000 0.255 166 G HA3 0.515 4.599 3.960 0.206 0.000 0.255 166 G C -0.552 174.364 174.900 0.027 0.000 1.270 166 G CA -0.028 45.084 45.100 0.020 0.000 0.876 166 G HN 0.531 nan 8.290 nan 0.000 0.521 167 I N 2.575 123.163 120.570 0.030 0.000 2.354 167 I HA 0.503 4.797 4.170 0.206 0.000 0.292 167 I C 0.476 176.612 176.117 0.032 0.000 0.989 167 I CA -0.577 60.746 61.300 0.038 0.000 1.188 167 I CB 1.579 39.605 38.000 0.043 0.000 1.342 167 I HN 0.568 nan 8.210 nan 0.000 0.457 168 R N 4.733 125.256 120.500 0.038 0.000 2.771 168 R HA 0.662 5.125 4.340 0.206 0.000 0.274 168 R C -1.000 175.331 176.300 0.051 0.000 0.987 168 R CA -0.965 55.156 56.100 0.035 0.000 0.908 168 R CB 1.545 31.859 30.300 0.024 0.000 1.213 168 R HN 0.468 nan 8.270 nan 0.000 0.468 169 R N 1.924 122.453 120.500 0.048 0.000 2.215 169 R HA 0.366 4.829 4.340 0.206 0.000 0.337 169 R C -0.238 176.104 176.300 0.070 0.000 1.010 169 R CA -0.634 55.505 56.100 0.065 0.000 0.871 169 R CB 0.839 31.171 30.300 0.053 0.000 1.134 169 R HN 0.432 nan 8.270 nan 0.000 0.477 170 I N 5.573 126.206 120.570 0.106 0.000 2.337 170 I HA 0.143 4.437 4.170 0.206 0.000 0.291 170 I C 0.233 176.436 176.117 0.145 0.000 1.046 170 I CA -0.409 60.952 61.300 0.102 0.000 1.324 170 I CB 0.916 38.965 38.000 0.082 0.000 1.409 170 I HN 0.431 nan 8.210 nan 0.000 0.494 171 I N 6.751 127.387 120.570 0.109 0.000 2.310 171 I HA 0.265 4.559 4.170 0.206 0.000 0.287 171 I C 0.389 176.578 176.117 0.120 0.000 1.073 171 I CA -0.589 60.770 61.300 0.099 0.000 1.216 171 I CB 0.359 38.395 38.000 0.061 0.000 1.415 171 I HN 0.502 nan 8.210 nan 0.000 0.480 172 K N 8.147 128.609 120.400 0.105 0.000 2.263 172 K HA 0.495 4.939 4.320 0.206 0.000 0.272 172 K C -2.544 174.027 176.600 -0.049 0.000 1.033 172 K CA -1.539 54.742 56.287 -0.009 0.000 0.884 172 K CB 1.285 33.641 32.500 -0.241 0.000 1.107 172 K HN 0.162 nan 8.250 nan 0.000 0.460 173 P HA 0.024 nan 4.420 nan 0.000 0.262 173 P C 0.347 177.597 177.300 -0.083 0.000 1.199 173 P CA 0.833 63.906 63.100 -0.046 0.000 0.763 173 P CB 0.792 32.476 31.700 -0.026 0.000 0.790 174 G N 1.967 110.712 108.800 -0.093 0.000 2.217 174 G HA2 -0.259 3.825 3.960 0.206 0.000 0.246 174 G HA3 -0.259 3.825 3.960 0.206 0.000 0.246 174 G C 0.314 175.105 174.900 -0.182 0.000 0.990 174 G CA -0.164 44.865 45.100 -0.118 0.000 0.627 174 G HN 0.626 nan 8.290 nan 0.000 0.522 175 Q N 0.959 120.628 119.800 -0.218 0.000 2.313 175 Q HA 0.540 5.003 4.340 0.206 0.000 0.266 175 Q C 0.416 176.143 176.000 -0.456 0.000 0.989 175 Q CA 0.415 56.000 55.803 -0.363 0.000 0.890 175 Q CB 1.309 29.826 28.738 -0.369 0.000 1.200 175 Q HN 1.301 nan 8.270 nan 0.000 0.396 176 V N 0.614 120.183 119.914 -0.575 0.000 3.141 176 V HA 0.803 5.047 4.120 0.206 0.000 0.312 176 V C -1.078 174.569 176.094 -0.746 0.000 1.157 176 V CA -0.978 60.992 62.300 -0.551 0.000 1.041 176 V CB 1.841 33.459 31.823 -0.341 0.000 1.071 176 V HN 0.630 nan 8.190 nan 0.000 0.441 177 F N -0.494 119.329 119.950 -0.212 0.000 2.613 177 F HA 0.795 5.445 4.527 0.206 0.000 0.314 177 F C 0.391 176.101 175.800 -0.151 0.000 1.075 177 F CA -0.656 57.230 58.000 -0.190 0.000 0.945 177 F CB 2.387 41.245 39.000 -0.236 0.000 1.310 177 F HN 0.633 nan 8.300 nan 0.000 0.467 178 S N 2.118 117.897 115.700 0.132 0.000 2.578 178 S HA 0.804 5.398 4.470 0.206 0.000 0.283 178 S C -0.523 174.125 174.600 0.081 0.000 1.195 178 S CA -0.908 57.338 58.200 0.078 0.000 1.050 178 S CB 1.590 64.843 63.200 0.087 0.000 1.012 178 S HN 0.352 nan 8.310 nan 0.000 0.511 179 R N 0.503 121.069 120.500 0.111 0.000 2.808 179 R HA 0.668 5.132 4.340 0.206 0.000 0.272 179 R C -1.483 174.980 176.300 0.271 0.000 0.995 179 R CA -0.756 55.443 56.100 0.165 0.000 0.917 179 R CB 1.893 32.252 30.300 0.099 0.000 1.217 179 R HN 0.631 nan 8.270 nan 0.000 0.471 180 I N 0.194 120.970 120.570 0.343 0.000 2.692 180 I HA 0.233 4.526 4.170 0.206 0.000 0.293 180 I C -0.852 175.363 176.117 0.162 0.000 1.200 180 I CA -0.447 61.023 61.300 0.284 0.000 1.036 180 I CB 1.762 39.868 38.000 0.178 0.000 1.258 180 I HN 0.481 nan 8.210 nan 0.000 0.421 181 H N 6.512 125.532 119.070 -0.083 0.000 2.610 181 H HA 0.201 4.880 4.556 0.205 0.000 0.336 181 H C 0.814 176.045 175.328 -0.161 0.000 1.087 181 H CA 0.604 56.376 56.048 -0.460 0.000 1.405 181 H CB 2.055 31.602 29.762 -0.359 0.000 1.460 181 H HN 0.614 nan 8.280 nan 0.000 0.538 182 V N 4.892 124.648 119.914 -0.264 0.000 2.568 182 V HA -0.209 4.035 4.120 0.206 0.000 0.253 182 V C 1.667 177.782 176.094 0.035 0.000 1.072 182 V CA 2.350 64.610 62.300 -0.066 0.000 1.084 182 V CB -0.276 31.495 31.823 -0.087 0.000 0.676 182 V HN 0.789 nan 8.190 nan 0.000 0.469 183 E N -0.824 119.543 120.200 0.278 0.000 2.274 183 E HA -0.149 4.325 4.350 0.206 0.000 0.194 183 E C 1.703 178.338 176.600 0.059 0.000 0.996 183 E CA 1.073 57.568 56.400 0.158 0.000 0.840 183 E CB -0.021 29.805 29.700 0.211 0.000 0.772 183 E HN 0.621 nan 8.360 nan 0.000 0.491 184 D N 0.294 120.755 120.400 0.101 0.000 2.249 184 D HA -0.023 4.741 4.640 0.206 0.000 0.205 184 D C 1.842 178.142 176.300 -0.000 0.000 0.962 184 D CA 0.485 54.504 54.000 0.031 0.000 0.860 184 D CB 0.161 41.004 40.800 0.072 0.000 0.955 184 D HN 0.208 nan 8.370 nan 0.000 0.505 185 I N 1.200 121.768 120.570 -0.002 0.000 2.179 185 I HA -0.235 4.059 4.170 0.206 0.000 0.242 185 I C 2.526 178.564 176.117 -0.133 0.000 1.088 185 I CA 0.913 62.178 61.300 -0.059 0.000 1.357 185 I CB -0.314 37.653 38.000 -0.055 0.000 1.051 185 I HN -0.092 nan 8.210 nan 0.000 0.409 186 A N 0.345 123.090 122.820 -0.124 0.000 1.917 186 A HA -0.283 4.161 4.320 0.206 0.000 0.219 186 A C 2.304 179.782 177.584 -0.176 0.000 1.182 186 A CA 1.764 53.700 52.037 -0.168 0.000 0.633 186 A CB -0.681 18.232 19.000 -0.144 0.000 0.819 186 A HN 0.491 nan 8.150 nan 0.000 0.448 187 Q N -0.758 118.964 119.800 -0.129 0.000 2.050 187 Q HA -0.122 4.342 4.340 0.206 0.000 0.202 187 Q C 2.212 178.130 176.000 -0.136 0.000 0.980 187 Q CA 1.737 57.467 55.803 -0.123 0.000 0.840 187 Q CB -0.303 28.380 28.738 -0.091 0.000 0.898 187 Q HN 0.522 nan 8.270 nan 0.000 0.424 188 V N 1.048 120.887 119.914 -0.125 0.000 2.427 188 V HA -0.229 4.015 4.120 0.206 0.000 0.248 188 V C 2.176 178.153 176.094 -0.195 0.000 1.051 188 V CA 1.310 63.539 62.300 -0.118 0.000 1.048 188 V CB -0.381 31.413 31.823 -0.048 0.000 0.666 188 V HN 0.315 nan 8.190 nan 0.000 0.456 189 L N -0.059 120.974 121.223 -0.317 0.000 2.072 189 L HA -0.080 4.383 4.340 0.206 0.000 0.205 189 L C 2.740 179.356 176.870 -0.422 0.000 1.079 189 L CA 1.456 56.033 54.840 -0.439 0.000 0.752 189 L CB -0.789 40.993 42.059 -0.462 0.000 0.906 189 L HN 0.340 nan 8.230 nan 0.000 0.436 190 A N 0.112 122.712 122.820 -0.367 0.000 1.933 190 A HA -0.175 4.269 4.320 0.206 0.000 0.218 190 A C 2.501 179.923 177.584 -0.270 0.000 1.175 190 A CA 1.778 53.599 52.037 -0.360 0.000 0.628 190 A CB -0.632 18.201 19.000 -0.278 0.000 0.814 190 A HN 0.409 nan 8.150 nan 0.000 0.444 191 A N -0.653 122.051 122.820 -0.193 0.000 1.898 191 A HA 0.107 4.551 4.320 0.206 0.000 0.216 191 A C 1.886 179.407 177.584 -0.105 0.000 1.181 191 A CA 1.334 53.296 52.037 -0.126 0.000 0.620 191 A CB -0.895 18.047 19.000 -0.096 0.000 0.819 191 A HN 0.588 nan 8.150 nan 0.000 0.442 195 R N 1.054 121.587 120.500 0.055 0.000 2.629 195 R HA 0.380 4.844 4.340 0.206 0.000 0.277 195 R C -3.053 173.368 176.300 0.203 0.000 1.637 195 R CA -1.549 54.619 56.100 0.113 0.000 1.663 195 R CB 0.942 31.300 30.300 0.096 0.000 1.228 195 R HN 0.199 nan 8.270 nan 0.000 0.632 196 P HA -0.016 nan 4.420 nan 0.000 0.267 196 P C -0.530 177.053 177.300 0.471 0.000 1.200 196 P CA 0.214 63.583 63.100 0.447 0.000 0.772 196 P CB 0.604 32.563 31.700 0.432 0.000 0.855 197 D N 2.299 123.127 120.400 0.715 0.000 2.668 197 D HA 0.237 5.000 4.640 0.206 0.000 0.247 197 D C -2.700 173.609 176.300 0.016 0.000 1.268 197 D CA -2.225 51.967 54.000 0.321 0.000 0.842 197 D CB 0.103 41.087 40.800 0.307 0.000 1.399 197 D HN 0.014 nan 8.370 nan 0.000 0.530 198 P HA 0.202 nan 4.420 nan 0.000 0.259 198 P C 1.043 178.187 177.300 -0.259 0.000 1.163 198 P CA 1.261 64.189 63.100 -0.288 0.000 0.760 198 P CB 0.724 32.376 31.700 -0.081 0.000 0.762 199 G N 2.181 110.776 108.800 -0.342 0.000 2.258 199 G HA2 -0.216 3.868 3.960 0.206 0.000 0.233 199 G HA3 -0.216 3.868 3.960 0.206 0.000 0.233 199 G C 0.471 175.213 174.900 -0.264 0.000 1.006 199 G CA -0.023 44.938 45.100 -0.233 0.000 0.620 199 G HN 0.853 nan 8.290 nan 0.000 0.511 200 A N 0.184 122.812 122.820 -0.320 0.000 2.540 200 A HA 0.553 4.997 4.320 0.206 0.000 0.239 200 A C 0.486 177.743 177.584 -0.546 0.000 1.061 200 A CA 0.943 52.733 52.037 -0.412 0.000 0.758 200 A CB 0.622 19.405 19.000 -0.361 0.000 0.991 200 A HN 1.243 nan 8.150 nan 0.000 0.502 201 V N 3.139 122.703 119.914 -0.583 0.000 2.459 201 V HA 0.481 4.725 4.120 0.206 0.000 0.295 201 V C -1.069 174.673 176.094 -0.587 0.000 1.029 201 V CA -0.267 61.754 62.300 -0.465 0.000 0.874 201 V CB 1.045 32.747 31.823 -0.201 0.000 0.985 201 V HN 0.739 nan 8.190 nan 0.000 0.438 202 Y N 2.297 122.535 120.300 -0.104 0.000 2.361 202 Y HA 0.471 5.138 4.550 0.196 0.000 0.337 202 Y C 0.316 176.284 175.900 0.113 0.000 0.965 202 Y CA -1.131 56.981 58.100 0.020 0.000 1.091 202 Y CB 1.431 39.923 38.460 0.054 0.000 1.182 202 Y HN 0.509 nan 8.280 nan 0.000 0.450 203 N N 2.120 120.993 118.700 0.289 0.000 2.470 203 N HA 0.247 5.111 4.740 0.206 0.000 0.268 203 N C -0.943 174.730 175.510 0.273 0.000 1.136 203 N CA -0.136 53.079 53.050 0.274 0.000 0.961 203 N CB 1.489 40.120 38.487 0.241 0.000 1.067 203 N HN 0.361 nan 8.380 nan 0.000 0.468 204 V N 2.916 122.986 119.914 0.260 0.000 2.239 204 V HA 0.350 4.594 4.120 0.206 0.000 0.267 204 V C 0.237 176.443 176.094 0.187 0.000 1.056 204 V CA -0.740 61.694 62.300 0.223 0.000 0.830 204 V CB -0.512 31.449 31.823 0.229 0.000 1.090 204 V HN 0.844 nan 8.190 nan 0.000 0.459 205 C N 1.282 120.691 119.300 0.181 0.000 3.291 205 C HA 0.893 5.477 4.460 0.206 0.000 0.316 205 C C -0.191 174.906 174.990 0.178 0.000 1.391 205 C CA -0.817 58.308 59.018 0.178 0.000 1.394 205 C CB 1.757 29.601 27.740 0.172 0.000 1.744 205 C HN 0.704 nan 8.230 nan 0.000 0.461 206 D N 0.086 120.602 120.400 0.193 0.000 2.478 206 D HA 0.259 5.023 4.640 0.206 0.000 0.274 206 D C 0.280 176.690 176.300 0.184 0.000 1.234 206 D CA -0.176 53.940 54.000 0.193 0.000 1.069 206 D CB 0.189 41.131 40.800 0.237 0.000 1.113 206 D HN 0.554 nan 8.370 nan 0.000 0.571 207 D N -1.460 119.043 120.400 0.171 0.000 2.355 207 D HA -0.007 4.757 4.640 0.206 0.000 0.218 207 D C -0.160 176.260 176.300 0.200 0.000 1.004 207 D CA 0.575 54.676 54.000 0.168 0.000 0.880 207 D CB 0.105 40.977 40.800 0.120 0.000 0.911 207 D HN 0.587 nan 8.370 nan 0.000 0.528 208 E N 1.084 121.395 120.200 0.186 0.000 2.675 208 E HA 0.241 4.715 4.350 0.206 0.000 0.236 208 E C -2.660 173.993 176.600 0.089 0.000 1.059 208 E CA -2.220 54.278 56.400 0.163 0.000 0.775 208 E CB 1.311 31.119 29.700 0.180 0.000 1.356 208 E HN -0.210 nan 8.360 nan 0.000 0.403 209 P HA -0.102 nan 4.420 nan 0.000 0.260 209 P C -1.102 176.128 177.300 -0.117 0.000 1.172 209 P CA 0.159 63.206 63.100 -0.088 0.000 0.760 209 P CB 0.808 32.371 31.700 -0.228 0.000 0.773 210 V N 5.923 125.731 119.914 -0.177 0.000 2.760 210 V HA 0.511 4.755 4.120 0.206 0.000 0.309 210 V C -2.601 173.328 176.094 -0.275 0.000 1.077 210 V CA -2.898 59.238 62.300 -0.273 0.000 0.910 210 V CB 2.455 33.957 31.823 -0.534 0.000 1.008 210 V HN 0.315 nan 8.190 nan 0.000 0.424 211 P HA 0.222 nan 4.420 nan 0.000 0.268 211 P C -2.186 175.016 177.300 -0.163 0.000 1.205 211 P CA -1.099 61.871 63.100 -0.217 0.000 0.771 211 P CB 0.271 31.885 31.700 -0.144 0.000 0.858 212 P HA -0.211 nan 4.420 nan 0.000 0.218 212 P C 1.328 178.650 177.300 0.037 0.000 1.149 212 P CA 1.578 64.718 63.100 0.067 0.000 0.817 212 P CB -0.169 31.695 31.700 0.273 0.000 0.785 213 Q N 0.088 119.914 119.800 0.044 0.000 2.226 213 Q HA -0.170 4.294 4.340 0.206 0.000 0.204 213 Q C 1.046 177.062 176.000 0.027 0.000 0.975 213 Q CA 1.585 57.417 55.803 0.048 0.000 0.866 213 Q CB -1.163 27.607 28.738 0.054 0.000 0.915 213 Q HN 0.193 nan 8.270 nan 0.000 0.440 214 D N 1.004 121.386 120.400 -0.030 0.000 2.149 214 D HA -0.042 4.722 4.640 0.206 0.000 0.201 214 D C 2.163 178.487 176.300 0.040 0.000 0.972 214 D CA 0.967 54.959 54.000 -0.013 0.000 0.835 214 D CB 0.051 40.779 40.800 -0.120 0.000 0.966 214 D HN 0.126 nan 8.370 nan 0.000 0.476 215 V N 1.002 120.853 119.914 -0.106 0.000 2.358 215 V HA -0.191 4.053 4.120 0.206 0.000 0.246 215 V C 2.424 178.597 176.094 0.131 0.000 1.047 215 V CA 1.085 63.395 62.300 0.016 0.000 1.035 215 V CB -0.377 31.378 31.823 -0.113 0.000 0.658 215 V HN 0.197 nan 8.190 nan 0.000 0.452 216 I N 0.566 121.184 120.570 0.079 0.000 2.226 216 I HA -0.216 4.078 4.170 0.206 0.000 0.245 216 I C 2.662 178.830 176.117 0.085 0.000 1.100 216 I CA 1.465 62.814 61.300 0.081 0.000 1.374 216 I CB -0.563 37.478 38.000 0.069 0.000 1.057 216 I HN 0.285 nan 8.210 nan 0.000 0.413 217 A N 0.047 122.931 122.820 0.106 0.000 1.873 217 A HA -0.260 4.184 4.320 0.206 0.000 0.215 217 A C 2.286 179.950 177.584 0.133 0.000 1.186 217 A CA 1.369 53.468 52.037 0.103 0.000 0.616 217 A CB -1.015 18.052 19.000 0.111 0.000 0.823 217 A HN 0.441 nan 8.150 nan 0.000 0.442 218 Y N 0.575 120.926 120.300 0.085 0.000 2.224 218 Y HA -0.098 4.575 4.550 0.206 0.000 0.289 218 Y C 2.704 178.613 175.900 0.015 0.000 1.146 218 Y CA 0.951 59.094 58.100 0.072 0.000 1.182 218 Y CB -0.436 38.117 38.460 0.155 0.000 0.983 218 Y HN 0.322 nan 8.280 nan 0.000 0.524 219 A N -0.080 122.788 122.820 0.080 0.000 1.898 219 A HA -0.101 4.343 4.320 0.206 0.000 0.216 219 A C 2.444 179.928 177.584 -0.166 0.000 1.181 219 A CA 1.800 53.801 52.037 -0.060 0.000 0.620 219 A CB -1.423 17.573 19.000 -0.006 0.000 0.819 219 A HN 0.507 nan 8.150 nan 0.000 0.442 220 A N -0.211 122.548 122.820 -0.102 0.000 1.883 220 A HA -0.222 4.221 4.320 0.206 0.000 0.217 220 A C 2.063 179.565 177.584 -0.137 0.000 1.186 220 A CA 1.924 53.895 52.037 -0.110 0.000 0.624 220 A CB -0.651 18.319 19.000 -0.050 0.000 0.822 220 A HN 0.689 nan 8.150 nan 0.000 0.444 221 E N -0.154 119.957 120.200 -0.148 0.000 2.058 221 E HA -0.197 4.277 4.350 0.206 0.000 0.194 221 E C 1.930 178.387 176.600 -0.237 0.000 0.997 221 E CA 1.291 57.582 56.400 -0.181 0.000 0.801 221 E CB -0.254 29.324 29.700 -0.203 0.000 0.746 221 E HN 0.611 nan 8.360 nan 0.000 0.450 222 L N 0.281 121.305 121.223 -0.331 0.000 2.191 222 L HA -0.187 4.277 4.340 0.206 0.000 0.212 222 L C 2.290 179.037 176.870 -0.205 0.000 1.103 222 L CA 1.171 55.832 54.840 -0.298 0.000 0.769 222 L CB -0.146 41.720 42.059 -0.322 0.000 0.908 222 L HN 0.239 nan 8.230 nan 0.000 0.438 223 Q N -0.848 118.828 119.800 -0.207 0.000 2.319 223 Q HA 0.116 4.580 4.340 0.206 0.000 0.202 223 Q C 1.319 177.242 176.000 -0.128 0.000 0.896 223 Q CA 0.473 56.168 55.803 -0.180 0.000 0.942 223 Q CB 0.745 29.336 28.738 -0.246 0.000 1.083 223 Q HN 0.554 nan 8.270 nan 0.000 0.510 224 G N 1.233 109.962 108.800 -0.118 0.000 2.155 224 G HA2 -0.288 3.796 3.960 0.206 0.000 0.257 224 G HA3 -0.288 3.796 3.960 0.206 0.000 0.257 224 G C 0.122 174.979 174.900 -0.071 0.000 0.983 224 G CA 0.156 45.205 45.100 -0.085 0.000 0.676 224 G HN 0.258 nan 8.290 nan 0.000 0.528 225 L N 1.386 122.560 121.223 -0.083 0.000 2.439 225 L HA 0.461 4.924 4.340 0.206 0.000 0.261 225 L C -1.142 175.700 176.870 -0.048 0.000 1.153 225 L CA -2.116 52.687 54.840 -0.063 0.000 0.808 225 L CB 0.324 42.339 42.059 -0.073 0.000 1.126 225 L HN -0.034 nan 8.230 nan 0.000 0.460 226 P HA 0.049 nan 4.420 nan 0.000 0.271 226 P C -0.618 176.672 177.300 -0.016 0.000 1.218 226 P CA -0.583 62.505 63.100 -0.021 0.000 0.780 226 P CB 0.809 32.501 31.700 -0.013 0.000 0.901 227 L N 5.265 126.482 121.223 -0.009 0.000 2.534 227 L HA 0.187 4.651 4.340 0.206 0.000 0.271 227 L C -2.129 174.745 176.870 0.007 0.000 1.178 227 L CA -1.148 53.693 54.840 0.001 0.000 0.907 227 L CB -1.009 41.055 42.059 0.008 0.000 1.164 227 L HN 0.286 nan 8.230 nan 0.000 0.482 228 P HA 0.213 nan 4.420 nan 0.000 0.270 228 P C -2.616 174.695 177.300 0.018 0.000 1.223 228 P CA -0.925 62.185 63.100 0.016 0.000 0.785 228 P CB -0.237 31.477 31.700 0.024 0.000 0.923 229 P HA 0.209 nan 4.420 nan 0.000 0.274 229 P C -1.130 176.181 177.300 0.018 0.000 1.231 229 P CA -0.139 62.969 63.100 0.013 0.000 0.790 229 P CB 0.635 32.340 31.700 0.008 0.000 0.951 230 A N 2.072 124.903 122.820 0.018 0.000 2.324 230 A HA 0.629 5.073 4.320 0.206 0.000 0.330 230 A C -0.744 176.849 177.584 0.014 0.000 1.165 230 A CA -0.724 51.326 52.037 0.022 0.000 0.813 230 A CB 1.249 20.264 19.000 0.026 0.000 1.197 230 A HN 0.448 nan 8.150 nan 0.000 0.484 231 V N 2.227 122.150 119.914 0.015 0.000 2.686 231 V HA 0.411 4.654 4.120 0.206 0.000 0.306 231 V C -1.227 174.874 176.094 0.011 0.000 1.065 231 V CA -0.882 61.418 62.300 0.001 0.000 0.894 231 V CB 1.843 33.654 31.823 -0.020 0.000 1.004 231 V HN 0.923 nan 8.190 nan 0.000 0.424 232 D N 4.202 124.608 120.400 0.010 0.000 2.488 232 D HA 0.011 4.775 4.640 0.206 0.000 0.238 232 D C 0.731 177.050 176.300 0.031 0.000 1.138 232 D CA 0.592 54.613 54.000 0.035 0.000 0.873 232 D CB 0.820 41.635 40.800 0.025 0.000 1.183 232 D HN 0.654 nan 8.370 nan 0.000 0.458 233 F N 2.596 122.505 119.950 -0.070 0.000 2.087 233 F HA -0.315 4.336 4.527 0.206 0.000 0.299 233 F C 1.929 177.671 175.800 -0.098 0.000 1.100 233 F CA 1.940 59.868 58.000 -0.121 0.000 1.226 233 F CB 0.194 39.123 39.000 -0.118 0.000 0.983 233 F HN 0.357 nan 8.300 nan 0.000 0.479 234 D N -0.343 120.004 120.400 -0.087 0.000 2.378 234 D HA -0.124 4.640 4.640 0.206 0.000 0.227 234 D C 1.146 177.334 176.300 -0.187 0.000 1.012 234 D CA 0.776 54.672 54.000 -0.173 0.000 0.905 234 D CB -0.480 40.323 40.800 0.005 0.000 0.895 234 D HN 0.335 nan 8.370 nan 0.000 0.532 235 K N -0.247 120.049 120.400 -0.173 0.000 2.413 235 K HA 0.404 4.847 4.320 0.206 0.000 0.204 235 K C 0.248 176.749 176.600 -0.166 0.000 1.041 235 K CA -0.127 56.078 56.287 -0.137 0.000 1.082 235 K CB 1.498 33.952 32.500 -0.076 0.000 0.871 235 K HN 0.145 nan 8.250 nan 0.000 0.535 236 A N 1.209 123.871 122.820 -0.264 0.000 2.371 236 A HA 0.113 4.557 4.320 0.206 0.000 0.257 236 A C -0.461 176.987 177.584 -0.226 0.000 1.089 236 A CA -0.102 51.788 52.037 -0.246 0.000 0.794 236 A CB 0.241 19.040 19.000 -0.335 0.000 1.029 236 A HN 0.178 nan 8.150 nan 0.000 0.488 237 D N 2.323 122.636 120.400 -0.144 0.000 2.467 237 D HA 0.487 5.250 4.640 0.206 0.000 0.220 237 D C -0.967 175.281 176.300 -0.087 0.000 1.103 237 D CA 0.118 54.054 54.000 -0.107 0.000 0.886 237 D CB 0.171 40.931 40.800 -0.067 0.000 1.025 237 D HN 0.398 nan 8.370 nan 0.000 0.514 238 L N 1.604 122.767 121.223 -0.099 0.000 2.319 238 L HA 0.408 4.872 4.340 0.206 0.000 0.267 238 L C 1.112 177.977 176.870 -0.009 0.000 1.011 238 L CA -0.859 53.952 54.840 -0.048 0.000 0.818 238 L CB 1.993 44.012 42.059 -0.066 0.000 1.316 238 L HN 0.220 nan 8.230 nan 0.000 0.432 239 T N -1.327 113.246 114.554 0.031 0.000 2.849 239 T HA 0.452 4.926 4.350 0.206 0.000 0.284 239 T C -2.348 172.387 174.700 0.058 0.000 1.004 239 T CA -1.490 60.634 62.100 0.040 0.000 1.021 239 T CB 0.873 69.772 68.868 0.053 0.000 1.013 239 T HN 0.223 nan 8.240 nan 0.000 0.527 243 R N 0.847 121.530 120.500 0.305 0.000 2.127 243 R HA -0.119 4.345 4.340 0.206 0.000 0.238 243 R C 2.254 178.743 176.300 0.315 0.000 1.134 243 R CA 2.072 58.371 56.100 0.332 0.000 0.975 243 R CB -0.108 30.293 30.300 0.169 0.000 0.865 243 R HN 0.564 nan 8.270 nan 0.000 0.447 244 S N -0.599 115.206 115.700 0.175 0.000 2.387 244 S HA -0.094 4.500 4.470 0.206 0.000 0.226 244 S C 1.609 176.218 174.600 0.015 0.000 1.026 244 S CA 0.808 59.026 58.200 0.031 0.000 0.972 244 S CB -0.221 62.907 63.200 -0.121 0.000 0.814 244 S HN 0.358 nan 8.310 nan 0.000 0.477 245 F N 0.588 120.607 119.950 0.114 0.000 2.186 245 F HA 0.081 4.731 4.527 0.205 0.000 0.299 245 F C 1.771 177.686 175.800 0.192 0.000 1.090 245 F CA 1.020 59.055 58.000 0.059 0.000 1.307 245 F CB -0.588 38.316 39.000 -0.159 0.000 1.019 245 F HN 0.287 nan 8.300 nan 0.000 0.489 246 Y N -0.567 119.973 120.300 0.400 0.000 2.583 246 Y HA -0.101 4.574 4.550 0.207 0.000 0.293 246 Y C 2.491 178.402 175.900 0.017 0.000 1.157 246 Y CA 0.828 59.053 58.100 0.210 0.000 1.315 246 Y CB -0.538 38.002 38.460 0.134 0.000 1.021 246 Y HN 0.037 nan 8.280 nan 0.000 0.536 247 S N -1.059 114.758 115.700 0.195 0.000 2.562 247 S HA 0.038 4.632 4.470 0.206 0.000 0.221 247 S C 0.285 174.906 174.600 0.036 0.000 0.975 247 S CA 0.041 58.294 58.200 0.089 0.000 0.918 247 S CB -0.097 63.148 63.200 0.075 0.000 0.772 247 S HN 0.355 nan 8.310 nan 0.000 0.531 248 E N 0.694 120.927 120.200 0.055 0.000 2.293 248 E HA 0.565 5.038 4.350 0.206 0.000 0.270 248 E C -1.526 175.085 176.600 0.018 0.000 0.879 248 E CA -0.771 55.653 56.400 0.040 0.000 0.756 248 E CB 1.395 31.134 29.700 0.065 0.000 1.208 248 E HN 0.179 nan 8.360 nan 0.000 0.428 249 N N 2.603 121.293 118.700 -0.018 0.000 2.397 249 N HA 0.264 5.128 4.740 0.206 0.000 0.291 249 N C -1.883 173.591 175.510 -0.061 0.000 1.065 249 N CA -0.607 52.387 53.050 -0.093 0.000 0.884 249 N CB 1.044 39.437 38.487 -0.156 0.000 1.551 249 N HN 0.442 nan 8.380 nan 0.000 0.487 250 K N 1.587 121.920 120.400 -0.113 0.000 2.615 250 K HA 0.504 4.948 4.320 0.206 0.000 0.291 250 K C -1.458 174.946 176.600 -0.327 0.000 1.017 250 K CA -0.594 55.591 56.287 -0.170 0.000 0.882 250 K CB 1.270 33.724 32.500 -0.077 0.000 1.522 250 K HN 0.501 nan 8.250 nan 0.000 0.412 251 R N 0.603 120.777 120.500 -0.543 0.000 2.599 251 R HA 0.620 5.084 4.340 0.206 0.000 0.295 251 R C -0.836 175.139 176.300 -0.542 0.000 0.963 251 R CA -1.123 54.456 56.100 -0.869 0.000 0.883 251 R CB 2.198 31.317 30.300 -1.969 0.000 1.171 251 R HN 0.351 nan 8.270 nan 0.000 0.450 252 V N 4.181 123.957 119.914 -0.230 0.000 2.378 252 V HA 0.366 4.610 4.120 0.206 0.000 0.288 252 V C 0.147 176.421 176.094 0.300 0.000 1.016 252 V CA -1.073 61.243 62.300 0.026 0.000 0.840 252 V CB 1.366 33.207 31.823 0.030 0.000 0.994 252 V HN 0.585 nan 8.190 nan 0.000 0.431 253 R N 3.773 124.464 120.500 0.318 0.000 2.590 253 R HA 0.170 4.633 4.340 0.206 0.000 0.274 253 R C 0.464 176.864 176.300 0.168 0.000 1.061 253 R CA -0.059 56.183 56.100 0.237 0.000 1.081 253 R CB 0.346 30.704 30.300 0.098 0.000 0.984 253 R HN 0.923 nan 8.270 nan 0.000 0.448 254 N N 0.515 119.302 118.700 0.145 0.000 2.351 254 N HA 0.013 4.877 4.740 0.206 0.000 0.254 254 N C -0.301 175.274 175.510 0.109 0.000 1.241 254 N CA -0.305 52.830 53.050 0.142 0.000 0.883 254 N CB 0.354 38.931 38.487 0.149 0.000 1.202 254 N HN 0.317 nan 8.380 nan 0.000 0.512 255 D N 0.886 121.333 120.400 0.078 0.000 2.144 255 D HA -0.160 4.604 4.640 0.206 0.000 0.199 255 D C 1.621 177.976 176.300 0.091 0.000 0.984 255 D CA 0.735 54.769 54.000 0.056 0.000 0.834 255 D CB 0.301 41.112 40.800 0.019 0.000 0.955 255 D HN 0.418 nan 8.370 nan 0.000 0.465 256 R N 0.926 121.506 120.500 0.133 0.000 2.073 256 R HA -0.111 4.353 4.340 0.206 0.000 0.234 256 R C 2.651 179.089 176.300 0.229 0.000 1.134 256 R CA 1.082 57.299 56.100 0.195 0.000 0.952 256 R CB -0.271 30.175 30.300 0.244 0.000 0.850 256 R HN 0.286 nan 8.270 nan 0.000 0.433 257 I N -1.416 119.281 120.570 0.212 0.000 2.361 257 I HA -0.207 4.086 4.170 0.206 0.000 0.251 257 I C 1.505 177.663 176.117 0.068 0.000 1.133 257 I CA 1.459 62.829 61.300 0.116 0.000 1.413 257 I CB -0.251 37.812 38.000 0.104 0.000 1.073 257 I HN 0.032 nan 8.210 nan 0.000 0.424 258 K N 1.316 121.760 120.400 0.073 0.000 2.021 258 K HA -0.019 4.425 4.320 0.206 0.000 0.205 258 K C 2.076 178.702 176.600 0.045 0.000 1.047 258 K CA 1.499 57.813 56.287 0.045 0.000 0.943 258 K CB -0.129 32.394 32.500 0.038 0.000 0.725 258 K HN 0.385 nan 8.250 nan 0.000 0.439 259 E N 0.651 120.886 120.200 0.058 0.000 2.158 259 E HA -0.111 4.363 4.350 0.206 0.000 0.191 259 E C 1.704 178.344 176.600 0.067 0.000 0.982 259 E CA 0.827 57.258 56.400 0.052 0.000 0.823 259 E CB 0.266 29.993 29.700 0.046 0.000 0.766 259 E HN 0.324 nan 8.360 nan 0.000 0.468 260 E N 0.188 120.448 120.200 0.101 0.000 2.162 260 E HA 0.059 4.533 4.350 0.206 0.000 0.193 260 E C 1.860 178.520 176.600 0.100 0.000 0.953 260 E CA 0.280 56.755 56.400 0.125 0.000 0.849 260 E CB 0.324 30.149 29.700 0.208 0.000 0.810 260 E HN 0.162 nan 8.360 nan 0.000 0.470 261 L N 0.016 121.280 121.223 0.068 0.000 2.567 261 L HA 0.226 4.690 4.340 0.206 0.000 0.225 261 L C 1.156 178.028 176.870 0.003 0.000 1.119 261 L CA 0.315 55.162 54.840 0.010 0.000 0.871 261 L CB 0.098 42.111 42.059 -0.076 0.000 1.036 261 L HN 0.260 nan 8.230 nan 0.000 0.459 262 G N 1.060 109.869 108.800 0.015 0.000 2.198 262 G HA2 -0.249 3.835 3.960 0.206 0.000 0.260 262 G HA3 -0.249 3.835 3.960 0.206 0.000 0.260 262 G C 0.162 175.056 174.900 -0.010 0.000 1.025 262 G CA 0.126 45.229 45.100 0.005 0.000 0.769 262 G HN 0.129 nan 8.290 nan 0.000 0.507 263 V N 0.617 120.526 119.914 -0.009 0.000 2.583 263 V HA 0.465 4.708 4.120 0.206 0.000 0.287 263 V C 0.982 177.067 176.094 -0.015 0.000 1.051 263 V CA -0.105 62.184 62.300 -0.019 0.000 1.010 263 V CB 1.568 33.381 31.823 -0.016 0.000 0.988 263 V HN 0.497 nan 8.190 nan 0.000 0.478 264 R N 5.391 125.872 120.500 -0.032 0.000 2.337 264 R HA 0.461 4.924 4.340 0.206 0.000 0.319 264 R C -0.929 175.338 176.300 -0.055 0.000 0.954 264 R CA -0.739 55.339 56.100 -0.036 0.000 0.840 264 R CB 0.773 31.047 30.300 -0.044 0.000 1.164 264 R HN 0.708 nan 8.270 nan 0.000 0.472 265 L N 5.191 126.392 121.223 -0.036 0.000 2.540 265 L HA -0.001 4.463 4.340 0.206 0.000 0.276 265 L C 1.543 178.333 176.870 -0.134 0.000 1.212 265 L CA 0.299 55.110 54.840 -0.048 0.000 0.893 265 L CB 0.593 42.661 42.059 0.015 0.000 1.138 265 L HN 0.695 nan 8.230 nan 0.000 0.491 266 K N 2.446 122.696 120.400 -0.251 0.000 2.097 266 K HA -0.080 4.364 4.320 0.206 0.000 0.205 266 K C -0.394 175.774 176.600 -0.720 0.000 1.050 266 K CA 1.337 57.289 56.287 -0.557 0.000 0.938 266 K CB 0.140 32.158 32.500 -0.804 0.000 0.718 266 K HN 0.385 nan 8.250 nan 0.000 0.442 267 Y N -0.369 119.892 120.300 -0.065 0.000 2.787 267 Y HA 0.242 4.916 4.550 0.206 0.000 0.352 267 Y C -2.189 173.751 175.900 0.067 0.000 1.027 267 Y CA -2.653 55.438 58.100 -0.015 0.000 1.219 267 Y CB 1.266 39.692 38.460 -0.056 0.000 1.110 267 Y HN 0.014 nan 8.280 nan 0.000 0.614 268 P HA -0.105 nan 4.420 nan 0.000 0.225 268 P C -0.535 176.868 177.300 0.172 0.000 1.148 268 P CA 1.216 64.395 63.100 0.132 0.000 0.779 268 P CB 0.316 32.062 31.700 0.076 0.000 0.780 269 N N -3.338 115.479 118.700 0.195 0.000 2.708 269 N HA 0.078 4.941 4.740 0.206 0.000 0.257 269 N C 0.647 176.278 175.510 0.202 0.000 1.373 269 N CA -1.045 52.125 53.050 0.200 0.000 0.843 269 N CB -0.078 38.477 38.487 0.113 0.000 1.503 269 N HN -0.126 nan 8.380 nan 0.000 0.504 270 Y N -0.711 119.614 120.300 0.041 0.000 2.333 270 Y HA 0.086 4.759 4.550 0.206 0.000 0.290 270 Y C 1.680 177.564 175.900 -0.027 0.000 1.144 270 Y CA 0.528 58.600 58.100 -0.047 0.000 1.228 270 Y CB -0.122 38.236 38.460 -0.169 0.000 0.985 270 Y HN 0.371 nan 8.280 nan 0.000 0.542 271 R N 0.963 120.903 120.500 -0.933 0.000 2.057 271 R HA -0.084 4.379 4.340 0.206 0.000 0.229 271 R C 2.519 178.716 176.300 -0.172 0.000 1.136 271 R CA 1.855 57.454 56.100 -0.835 0.000 0.952 271 R CB -0.714 28.916 30.300 -1.116 0.000 0.848 271 R HN 0.501 nan 8.270 nan 0.000 0.430 272 V N -1.513 118.353 119.914 -0.080 0.000 2.515 272 V HA -0.004 4.240 4.120 0.206 0.000 0.250 272 V C 2.062 178.215 176.094 0.099 0.000 1.058 272 V CA 1.948 64.295 62.300 0.078 0.000 1.064 272 V CB -1.245 30.662 31.823 0.141 0.000 0.675 272 V HN 0.336 nan 8.190 nan 0.000 0.461 273 G N 0.830 109.692 108.800 0.103 0.000 2.453 273 G HA2 -0.162 3.922 3.960 0.206 0.000 0.215 273 G HA3 -0.162 3.922 3.960 0.206 0.000 0.215 273 G C 1.558 176.521 174.900 0.104 0.000 1.201 273 G CA 1.241 46.351 45.100 0.017 0.000 0.784 273 G HN 0.518 nan 8.290 nan 0.000 0.545 274 L N 0.203 121.544 121.223 0.196 0.000 2.131 274 L HA -0.049 4.414 4.340 0.206 0.000 0.210 274 L C 2.861 179.798 176.870 0.112 0.000 1.092 274 L CA 1.117 56.070 54.840 0.188 0.000 0.759 274 L CB -0.405 41.787 42.059 0.221 0.000 0.903 274 L HN 0.314 nan 8.230 nan 0.000 0.435 275 E N 0.234 120.498 120.200 0.107 0.000 2.106 275 E HA -0.187 4.287 4.350 0.206 0.000 0.192 275 E C 2.332 178.956 176.600 0.039 0.000 0.984 275 E CA 1.124 57.567 56.400 0.072 0.000 0.806 275 E CB -0.152 29.607 29.700 0.099 0.000 0.750 275 E HN 0.495 nan 8.360 nan 0.000 0.458 276 A N 0.935 123.760 122.820 0.008 0.000 1.930 276 A HA -0.116 4.328 4.320 0.206 0.000 0.217 276 A C 2.142 179.730 177.584 0.007 0.000 1.175 276 A CA 0.876 52.911 52.037 -0.003 0.000 0.627 276 A CB -0.461 18.479 19.000 -0.100 0.000 0.815 276 A HN 0.118 nan 8.150 nan 0.000 0.443 277 L N -1.115 120.120 121.223 0.020 0.000 2.027 277 L HA -0.204 4.260 4.340 0.206 0.000 0.206 277 L C 2.854 179.767 176.870 0.072 0.000 1.074 277 L CA 1.683 56.571 54.840 0.081 0.000 0.745 277 L CB -0.484 41.669 42.059 0.156 0.000 0.898 277 L HN 0.475 nan 8.230 nan 0.000 0.433 278 Q N 0.585 120.411 119.800 0.044 0.000 2.084 278 Q HA -0.173 4.291 4.340 0.206 0.000 0.202 278 Q C 2.113 178.118 176.000 0.009 0.000 0.978 278 Q CA 2.088 57.894 55.803 0.006 0.000 0.844 278 Q CB -0.276 28.438 28.738 -0.040 0.000 0.898 278 Q HN 0.417 nan 8.270 nan 0.000 0.426 279 A N 0.143 122.973 122.820 0.017 0.000 2.019 279 A HA -0.143 4.301 4.320 0.206 0.000 0.219 279 A C 1.566 179.165 177.584 0.024 0.000 1.164 279 A CA 1.658 53.705 52.037 0.018 0.000 0.644 279 A CB -0.410 18.606 19.000 0.026 0.000 0.805 279 A HN 0.438 nan 8.150 nan 0.000 0.449 280 D N -0.725 119.696 120.400 0.035 0.000 2.333 280 D HA 0.198 4.962 4.640 0.206 0.000 0.208 280 D C 1.680 178.003 176.300 0.038 0.000 0.984 280 D CA 1.017 55.040 54.000 0.038 0.000 0.873 280 D CB 0.197 41.026 40.800 0.048 0.000 0.935 280 D HN 0.444 nan 8.370 nan 0.000 0.521 281 A N 0.283 123.126 122.820 0.038 0.000 2.303 281 A HA 0.056 4.500 4.320 0.206 0.000 0.217 281 A C 1.887 179.482 177.584 0.019 0.000 1.205 281 A CA 0.209 52.269 52.037 0.038 0.000 0.875 281 A CB 0.299 19.333 19.000 0.057 0.000 0.910 281 A HN -0.040 nan 8.150 nan 0.000 0.501 282 E N 0.651 120.857 120.200 0.010 0.000 2.028 282 E HA -0.031 4.443 4.350 0.206 0.000 0.190 282 E C 0.992 177.593 176.600 0.002 0.000 0.984 282 E CA 1.616 58.015 56.400 -0.001 0.000 0.800 282 E CB -0.363 29.333 29.700 -0.006 0.000 0.758 282 E HN 0.419 nan 8.360 nan 0.000 0.448 283 T N 0.000 114.558 114.554 0.006 0.000 3.816 283 T HA 0.000 4.474 4.350 0.206 0.000 0.228 283 T CA 0.000 62.103 62.100 0.006 0.000 1.349 283 T CB 0.000 68.872 68.868 0.007 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658