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 1k5c_1_A DATA FIRST_RESID 3 DATA SEQUENCE cTVKSVDDAK DIAGcSAVTL NGFTVPAGNT LVLNPDKGAT VTMAGDITFA DATA SEQUENCE KTTLDGPLFT IDGTGINFVG ADHIFDGNGA LYWDGKGTNN GTHKPHPFLK DATA SEQUENCE IKGSGTYKKF EVLNSPAQAI SVGPTDAHLT LDGITVDDFA GDTKNLGHNT DATA SEQUENCE DGFDVSANNV TIQNCIVKNQ DDcIAINDGN NIRFENNQcS GGHGISIGSI DATA SEQUENCE ATGKHVSNVV IKGNTVTRSM YGVRIKAQRT ATSASVSGVT YDANTISGIA DATA SEQUENCE KYGVLISQSY PDDVGNPGTG APFSDVNFTG GATTIKVNNA ATRVTVECGN DATA SEQUENCE CSGNWNWSQL TVTGGKAGTI KSDKAKITGG QYL 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.088 174.090 -0.004 0.000 1.270 3 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 3 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 4 T N 1.667 116.216 114.554 -0.009 0.000 2.779 4 T HA 0.528 4.875 4.350 -0.004 0.000 0.280 4 T C -0.119 174.575 174.700 -0.010 0.000 0.987 4 T CA -0.073 62.022 62.100 -0.008 0.000 0.966 4 T CB 1.862 70.720 68.868 -0.016 0.000 0.933 4 T HN 0.026 nan 8.240 nan 0.000 0.442 5 V N 4.997 124.922 119.914 0.017 0.000 2.364 5 V HA 0.310 4.428 4.120 -0.004 0.000 0.272 5 V C 0.864 176.942 176.094 -0.026 0.000 1.036 5 V CA -0.278 62.029 62.300 0.012 0.000 0.880 5 V CB 1.066 32.957 31.823 0.114 0.000 0.991 5 V HN 0.852 nan 8.190 nan 0.000 0.460 6 K N 2.646 122.908 120.400 -0.230 0.000 2.402 6 K HA 0.290 4.607 4.320 -0.004 0.000 0.204 6 K C 0.317 176.328 176.600 -0.981 0.000 1.056 6 K CA 0.168 56.239 56.287 -0.360 0.000 1.069 6 K CB 0.982 33.370 32.500 -0.186 0.000 0.888 6 K HN 0.770 nan 8.250 nan 0.000 0.546 7 S N -1.416 113.573 115.700 -1.185 0.000 2.615 7 S HA 0.093 4.561 4.470 -0.004 0.000 0.268 7 S C 0.886 175.123 174.600 -0.605 0.000 1.146 7 S CA -0.494 57.041 58.200 -1.108 0.000 0.818 7 S CB 0.977 63.902 63.200 -0.458 0.000 1.111 7 S HN -0.119 nan 8.310 nan 0.000 0.465 8 V N -1.161 118.605 119.914 -0.247 0.000 2.407 8 V HA -0.071 4.047 4.120 -0.004 0.000 0.248 8 V C 1.583 177.658 176.094 -0.031 0.000 1.055 8 V CA 2.134 64.439 62.300 0.008 0.000 1.049 8 V CB -1.114 30.763 31.823 0.091 0.000 0.662 8 V HN 0.846 nan 8.190 nan 0.000 0.455 9 D N 0.371 120.725 120.400 -0.076 0.000 2.183 9 D HA -0.131 4.507 4.640 -0.004 0.000 0.203 9 D C 1.779 178.045 176.300 -0.057 0.000 0.969 9 D CA 1.549 55.518 54.000 -0.051 0.000 0.842 9 D CB -0.225 40.543 40.800 -0.053 0.000 0.957 9 D HN 0.469 nan 8.370 nan 0.000 0.484 10 D N 1.011 121.352 120.400 -0.098 0.000 2.218 10 D HA -0.079 4.558 4.640 -0.004 0.000 0.204 10 D C 2.013 178.298 176.300 -0.025 0.000 0.976 10 D CA 0.595 54.550 54.000 -0.074 0.000 0.853 10 D CB -0.162 40.565 40.800 -0.122 0.000 0.939 10 D HN 0.114 nan 8.370 nan 0.000 0.481 11 A N 1.339 124.160 122.820 0.000 0.000 2.019 11 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 11 A C 1.964 179.571 177.584 0.038 0.000 1.164 11 A CA 1.446 53.515 52.037 0.054 0.000 0.644 11 A CB -0.482 18.582 19.000 0.106 0.000 0.805 11 A HN 0.359 nan 8.150 nan 0.000 0.449 12 K N -1.009 119.402 120.400 0.019 0.000 2.486 12 K HA -0.025 4.293 4.320 -0.004 0.000 0.194 12 K C -0.444 176.161 176.600 0.009 0.000 1.033 12 K CA 1.097 57.392 56.287 0.014 0.000 1.004 12 K CB 0.029 32.534 32.500 0.008 0.000 0.798 12 K HN 0.178 nan 8.250 nan 0.000 0.495 13 D N 1.888 122.292 120.400 0.006 0.000 2.615 13 D HA 0.111 4.748 4.640 -0.004 0.000 0.236 13 D C 1.081 177.385 176.300 0.007 0.000 1.233 13 D CA -0.022 53.979 54.000 0.002 0.000 0.829 13 D CB 0.414 41.210 40.800 -0.008 0.000 1.024 13 D HN 0.487 nan 8.370 nan 0.000 0.490 14 I N -2.860 117.720 120.570 0.016 0.000 3.883 14 I HA 0.335 4.503 4.170 -0.004 0.000 0.326 14 I C 0.816 176.943 176.117 0.018 0.000 1.283 14 I CA -0.438 60.874 61.300 0.020 0.000 1.161 14 I CB 0.214 38.235 38.000 0.035 0.000 1.012 14 I HN -0.246 nan 8.210 nan 0.000 0.421 15 A N 1.691 124.520 122.820 0.014 0.000 2.520 15 A HA 0.479 4.796 4.320 -0.004 0.000 0.245 15 A C 1.426 179.015 177.584 0.010 0.000 1.072 15 A CA 0.702 52.747 52.037 0.013 0.000 0.761 15 A CB -0.384 18.622 19.000 0.010 0.000 1.004 15 A HN 0.997 nan 8.150 nan 0.000 0.499 16 G N 0.770 109.576 108.800 0.010 0.000 2.232 16 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.226 16 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.226 16 G C 0.332 175.236 174.900 0.007 0.000 0.996 16 G CA 0.009 45.113 45.100 0.007 0.000 0.626 16 G HN 1.165 nan 8.290 nan 0.000 0.509 17 c N 2.524 121.130 118.600 0.009 0.000 2.514 17 c HA 0.613 5.181 4.570 -0.004 0.000 0.392 17 c C 2.034 176.129 174.090 0.008 0.000 1.294 17 c CA 0.441 56.774 56.329 0.007 0.000 1.957 17 c CB 0.857 43.372 42.510 0.008 0.000 2.541 17 c HN 0.822 nan 8.230 nan 0.000 0.569 18 S N 1.254 116.957 115.700 0.004 0.000 2.517 18 S HA 0.302 4.769 4.470 -0.004 0.000 0.214 18 S C 0.425 175.023 174.600 -0.003 0.000 0.991 18 S CA 0.356 58.558 58.200 0.003 0.000 0.906 18 S CB 0.184 63.385 63.200 0.002 0.000 0.789 18 S HN 0.995 nan 8.310 nan 0.000 0.513 19 A N 1.394 124.209 122.820 -0.007 0.000 2.410 19 A HA 0.706 5.024 4.320 -0.004 0.000 0.289 19 A C -0.783 176.791 177.584 -0.016 0.000 1.200 19 A CA -0.553 51.474 52.037 -0.017 0.000 0.751 19 A CB 1.358 20.347 19.000 -0.018 0.000 1.161 19 A HN 0.239 nan 8.150 nan 0.000 0.459 20 V N 2.230 122.131 119.914 -0.021 0.000 2.435 20 V HA 0.546 4.663 4.120 -0.004 0.000 0.290 20 V C 0.213 176.284 176.094 -0.038 0.000 1.030 20 V CA -0.253 62.039 62.300 -0.013 0.000 0.881 20 V CB 1.911 33.742 31.823 0.013 0.000 0.983 20 V HN 0.853 nan 8.190 nan 0.000 0.445 21 T N 5.986 120.523 114.554 -0.029 0.000 2.758 21 T HA 0.472 4.820 4.350 -0.004 0.000 0.285 21 T C -0.521 174.167 174.700 -0.019 0.000 0.981 21 T CA -0.222 61.851 62.100 -0.046 0.000 0.965 21 T CB 1.125 69.969 68.868 -0.039 0.000 0.927 21 T HN 0.401 nan 8.240 nan 0.000 0.448 22 L N 5.101 126.297 121.223 -0.044 0.000 2.272 22 L HA 0.478 4.815 4.340 -0.004 0.000 0.284 22 L C -0.111 176.739 176.870 -0.032 0.000 1.045 22 L CA -0.465 54.388 54.840 0.022 0.000 0.842 22 L CB -0.149 41.926 42.059 0.026 0.000 1.224 22 L HN 0.395 nan 8.230 nan 0.000 0.430 23 N N 2.398 121.137 118.700 0.064 0.000 2.381 23 N HA 0.405 5.143 4.740 -0.004 0.000 0.254 23 N C 0.125 175.651 175.510 0.027 0.000 1.264 23 N CA 0.275 53.342 53.050 0.027 0.000 0.942 23 N CB 0.712 39.242 38.487 0.071 0.000 1.190 23 N HN 0.714 nan 8.380 nan 0.000 0.495 24 G N -0.541 108.218 108.800 -0.068 0.000 2.415 24 G HA2 0.533 4.491 3.960 -0.004 0.000 0.269 24 G HA3 0.533 4.491 3.960 -0.004 0.000 0.269 24 G C -0.819 174.124 174.900 0.071 0.000 1.209 24 G CA -0.147 44.863 45.100 -0.150 0.000 0.835 24 G HN 0.501 nan 8.290 nan 0.000 0.534 25 F N -1.576 118.304 119.950 -0.116 0.000 2.900 25 F HA 0.599 5.124 4.527 -0.004 0.000 0.321 25 F C -0.559 175.167 175.800 -0.124 0.000 1.160 25 F CA -1.403 56.539 58.000 -0.098 0.000 0.890 25 F CB 0.769 39.717 39.000 -0.086 0.000 1.334 25 F HN 0.421 nan 8.300 nan 0.000 0.459 26 T N 1.834 116.465 114.554 0.128 0.000 2.799 26 T HA 0.540 4.888 4.350 -0.004 0.000 0.286 26 T C -0.581 174.166 174.700 0.078 0.000 0.973 26 T CA -0.538 61.559 62.100 -0.005 0.000 1.035 26 T CB 1.510 70.392 68.868 0.023 0.000 0.932 26 T HN 0.569 nan 8.240 nan 0.000 0.469 27 V N 7.435 127.245 119.914 -0.174 0.000 2.405 27 V HA 0.211 4.329 4.120 -0.004 0.000 0.264 27 V C -1.918 174.187 176.094 0.018 0.000 1.048 27 V CA -1.652 60.593 62.300 -0.092 0.000 0.966 27 V CB 0.315 31.877 31.823 -0.436 0.000 1.015 27 V HN 0.717 nan 8.190 nan 0.000 0.477 28 P HA 0.220 nan 4.420 nan 0.000 0.272 28 P C -0.150 177.209 177.300 0.098 0.000 1.240 28 P CA -0.257 62.885 63.100 0.070 0.000 0.791 28 P CB 0.515 32.248 31.700 0.055 0.000 0.978 29 A N 1.536 124.409 122.820 0.088 0.000 2.587 29 A HA 0.350 4.668 4.320 -0.004 0.000 0.235 29 A C 1.505 179.144 177.584 0.092 0.000 1.044 29 A CA 0.932 53.028 52.037 0.098 0.000 0.754 29 A CB -1.654 17.387 19.000 0.068 0.000 0.968 29 A HN 0.916 nan 8.150 nan 0.000 0.509 30 G N 1.790 110.654 108.800 0.107 0.000 2.162 30 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.260 30 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.260 30 G C 0.041 174.997 174.900 0.095 0.000 0.976 30 G CA 0.372 45.525 45.100 0.087 0.000 0.655 30 G HN 0.937 nan 8.290 nan 0.000 0.533 31 N N -0.072 118.703 118.700 0.126 0.000 2.312 31 N HA 0.693 5.431 4.740 -0.004 0.000 0.296 31 N C -0.133 175.491 175.510 0.191 0.000 1.193 31 N CA 0.281 53.410 53.050 0.131 0.000 0.773 31 N CB 2.086 40.643 38.487 0.116 0.000 1.435 31 N HN 0.424 nan 8.380 nan 0.000 0.484 32 T N -1.932 112.730 114.554 0.180 0.000 2.916 32 T HA 0.570 4.917 4.350 -0.004 0.000 0.292 32 T C -0.835 174.009 174.700 0.240 0.000 1.064 32 T CA -0.761 61.483 62.100 0.241 0.000 1.011 32 T CB 1.580 70.552 68.868 0.175 0.000 1.152 32 T HN 0.219 nan 8.240 nan 0.000 0.510 33 L N 2.119 123.539 121.223 0.329 0.000 2.294 33 L HA 0.723 5.061 4.340 -0.004 0.000 0.283 33 L C -1.291 175.662 176.870 0.137 0.000 1.015 33 L CA -0.625 54.414 54.840 0.332 0.000 0.831 33 L CB 0.981 43.378 42.059 0.563 0.000 1.217 33 L HN 0.672 nan 8.230 nan 0.000 0.420 34 V N 6.684 126.631 119.914 0.055 0.000 2.444 34 V HA 0.507 4.625 4.120 -0.004 0.000 0.294 34 V C -0.289 175.781 176.094 -0.040 0.000 1.022 34 V CA -0.507 61.749 62.300 -0.074 0.000 0.850 34 V CB 1.747 33.549 31.823 -0.035 0.000 0.992 34 V HN 0.580 nan 8.190 nan 0.000 0.426 35 L N 5.004 126.160 121.223 -0.111 0.000 2.356 35 L HA 0.622 4.959 4.340 -0.004 0.000 0.277 35 L C -0.190 176.673 176.870 -0.011 0.000 0.996 35 L CA -0.419 54.419 54.840 -0.004 0.000 0.822 35 L CB 1.878 43.991 42.059 0.090 0.000 1.256 35 L HN 0.535 nan 8.230 nan 0.000 0.413 36 N N 3.505 122.216 118.700 0.018 0.000 2.904 36 N HA 0.320 5.058 4.740 -0.004 0.000 0.257 36 N C -2.574 172.960 175.510 0.040 0.000 1.363 36 N CA -1.073 51.989 53.050 0.020 0.000 0.856 36 N CB 1.279 39.771 38.487 0.008 0.000 1.166 36 N HN 0.313 nan 8.380 nan 0.000 0.499 37 P HA 0.172 nan 4.420 nan 0.000 0.274 37 P C -0.163 177.165 177.300 0.047 0.000 1.237 37 P CA -0.201 62.935 63.100 0.061 0.000 0.793 37 P CB 0.851 32.602 31.700 0.086 0.000 0.977 38 D N 0.558 120.980 120.400 0.037 0.000 2.419 38 D HA 0.014 4.652 4.640 -0.004 0.000 0.236 38 D C 0.209 176.528 176.300 0.033 0.000 1.165 38 D CA 0.322 54.339 54.000 0.029 0.000 0.882 38 D CB 0.172 40.985 40.800 0.022 0.000 1.201 38 D HN 0.202 nan 8.370 nan 0.000 0.443 39 K N 0.552 120.969 120.400 0.029 0.000 2.504 39 K HA 0.199 4.517 4.320 -0.004 0.000 0.278 39 K C 1.208 177.825 176.600 0.028 0.000 1.025 39 K CA 0.836 57.141 56.287 0.030 0.000 1.093 39 K CB 0.090 32.605 32.500 0.025 0.000 0.873 39 K HN 0.691 nan 8.250 nan 0.000 0.483 40 G N 1.365 110.184 108.800 0.031 0.000 2.162 40 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.260 40 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.260 40 G C 0.271 175.182 174.900 0.018 0.000 0.976 40 G CA 0.156 45.271 45.100 0.024 0.000 0.655 40 G HN 0.869 nan 8.290 nan 0.000 0.533 41 A N -0.148 122.685 122.820 0.022 0.000 2.445 41 A HA 0.639 4.957 4.320 -0.004 0.000 0.242 41 A C 0.738 178.323 177.584 0.002 0.000 1.075 41 A CA 1.166 53.211 52.037 0.015 0.000 0.777 41 A CB 0.396 19.411 19.000 0.025 0.000 1.013 41 A HN 0.739 nan 8.150 nan 0.000 0.493 42 T N 1.684 116.229 114.554 -0.014 0.000 2.767 42 T HA 0.478 4.825 4.350 -0.004 0.000 0.288 42 T C -0.379 174.282 174.700 -0.064 0.000 0.963 42 T CA -0.170 61.904 62.100 -0.042 0.000 1.019 42 T CB 0.788 69.630 68.868 -0.043 0.000 0.923 42 T HN 0.413 nan 8.240 nan 0.000 0.468 43 V N 4.342 124.183 119.914 -0.122 0.000 2.378 43 V HA 0.431 4.549 4.120 -0.004 0.000 0.288 43 V C 0.173 176.000 176.094 -0.445 0.000 1.016 43 V CA -0.728 61.451 62.300 -0.202 0.000 0.840 43 V CB 1.686 33.456 31.823 -0.088 0.000 0.994 43 V HN 0.944 nan 8.190 nan 0.000 0.431 44 T N 6.399 120.761 114.554 -0.320 0.000 2.779 44 T HA 0.533 4.880 4.350 -0.004 0.000 0.280 44 T C -0.059 174.466 174.700 -0.291 0.000 0.987 44 T CA -0.404 61.512 62.100 -0.307 0.000 0.966 44 T CB 1.155 69.933 68.868 -0.149 0.000 0.933 44 T HN 0.464 nan 8.240 nan 0.000 0.442 45 M N 2.594 122.004 119.600 -0.316 0.000 2.200 45 M HA 0.409 4.887 4.480 -0.004 0.000 0.355 45 M C 0.824 176.973 176.300 -0.251 0.000 1.283 45 M CA -0.326 54.820 55.300 -0.255 0.000 1.124 45 M CB 1.045 33.543 32.600 -0.170 0.000 1.625 45 M HN 0.795 nan 8.290 nan 0.000 0.463 46 A N 2.636 125.215 122.820 -0.401 0.000 2.508 46 A HA 0.611 4.929 4.320 -0.004 0.000 0.250 46 A C 0.530 177.708 177.584 -0.678 0.000 1.208 46 A CA 0.224 52.031 52.037 -0.384 0.000 0.960 46 A CB 0.398 19.302 19.000 -0.161 0.000 1.099 46 A HN 0.896 nan 8.150 nan 0.000 0.542 47 G N -0.868 107.348 108.800 -0.974 0.000 2.608 47 G HA2 0.487 4.445 3.960 -0.004 0.000 0.291 47 G HA3 0.487 4.445 3.960 -0.004 0.000 0.291 47 G C -2.244 172.353 174.900 -0.505 0.000 1.425 47 G CA -0.533 44.177 45.100 -0.650 0.000 0.787 47 G HN -0.066 nan 8.290 nan 0.000 0.484 48 D N -0.099 120.191 120.400 -0.183 0.000 2.264 48 D HA 0.493 5.130 4.640 -0.004 0.000 0.249 48 D C -0.011 176.111 176.300 -0.296 0.000 1.070 48 D CA 0.199 54.102 54.000 -0.162 0.000 0.912 48 D CB 2.046 42.838 40.800 -0.013 0.000 1.193 48 D HN 0.244 nan 8.370 nan 0.000 0.427 49 I N 1.343 121.682 120.570 -0.384 0.000 2.355 49 I HA 0.157 4.325 4.170 -0.004 0.000 0.288 49 I C 0.049 176.074 176.117 -0.154 0.000 0.999 49 I CA -0.378 60.634 61.300 -0.480 0.000 1.163 49 I CB 1.575 39.155 38.000 -0.700 0.000 1.316 49 I HN -0.001 nan 8.210 nan 0.000 0.454 50 T N 6.058 120.503 114.554 -0.183 0.000 2.824 50 T HA 0.511 4.859 4.350 -0.004 0.000 0.280 50 T C -0.571 174.102 174.700 -0.045 0.000 0.995 50 T CA -0.267 61.858 62.100 0.042 0.000 1.009 50 T CB 0.729 69.610 68.868 0.023 0.000 0.955 50 T HN 0.092 nan 8.240 nan 0.000 0.452 51 F N 2.333 122.358 119.950 0.125 0.000 2.361 51 F HA 0.572 5.097 4.527 -0.004 0.000 0.364 51 F C 0.856 176.714 175.800 0.096 0.000 1.117 51 F CA -1.116 56.973 58.000 0.148 0.000 1.071 51 F CB 0.561 39.696 39.000 0.225 0.000 1.188 51 F HN 0.664 nan 8.300 nan 0.000 0.464 52 A N 3.816 126.743 122.820 0.179 0.000 2.507 52 A HA 0.130 4.448 4.320 -0.004 0.000 0.235 52 A C 0.536 178.211 177.584 0.151 0.000 1.070 52 A CA -0.489 51.619 52.037 0.119 0.000 0.768 52 A CB 0.131 19.177 19.000 0.076 0.000 1.011 52 A HN 0.768 nan 8.150 nan 0.000 0.502 53 K N 0.358 120.792 120.400 0.058 0.000 2.484 53 K HA 0.194 4.511 4.320 -0.004 0.000 0.280 53 K C -0.015 176.651 176.600 0.111 0.000 1.013 53 K CA 0.849 57.145 56.287 0.014 0.000 1.029 53 K CB 0.134 32.507 32.500 -0.212 0.000 0.902 53 K HN 0.736 nan 8.250 nan 0.000 0.481 54 T N 1.176 115.882 114.554 0.253 0.000 2.896 54 T HA 0.221 4.568 4.350 -0.004 0.000 0.297 54 T C 0.690 175.549 174.700 0.265 0.000 1.108 54 T CA -0.446 61.791 62.100 0.229 0.000 1.004 54 T CB 1.471 70.488 68.868 0.250 0.000 1.159 54 T HN 0.724 nan 8.240 nan 0.000 0.499 55 T N 1.241 115.886 114.554 0.153 0.000 3.040 55 T HA 0.377 4.725 4.350 -0.004 0.000 0.250 55 T C 0.918 175.619 174.700 0.001 0.000 1.058 55 T CA -0.174 61.962 62.100 0.060 0.000 0.988 55 T CB -0.348 68.508 68.868 -0.021 0.000 0.993 55 T HN 0.431 nan 8.240 nan 0.000 0.519 56 L N 2.309 123.601 121.223 0.115 0.000 2.467 56 L HA 0.274 4.612 4.340 -0.004 0.000 0.270 56 L C 0.260 177.272 176.870 0.238 0.000 1.205 56 L CA -0.494 54.414 54.840 0.114 0.000 0.828 56 L CB 0.176 42.311 42.059 0.126 0.000 1.101 56 L HN 0.174 nan 8.230 nan 0.000 0.479 57 D N 1.126 121.626 120.400 0.166 0.000 2.382 57 D HA 0.212 4.850 4.640 -0.004 0.000 0.240 57 D C 0.380 176.718 176.300 0.063 0.000 1.146 57 D CA 0.128 54.230 54.000 0.170 0.000 0.897 57 D CB 1.092 41.938 40.800 0.076 0.000 1.197 57 D HN 0.623 nan 8.370 nan 0.000 0.432 58 G N 0.769 109.551 108.800 -0.031 0.000 2.616 58 G HA2 0.382 4.340 3.960 -0.004 0.000 0.268 58 G HA3 0.382 4.340 3.960 -0.004 0.000 0.268 58 G C -2.282 172.579 174.900 -0.066 0.000 1.213 58 G CA -0.796 44.279 45.100 -0.041 0.000 0.926 58 G HN 0.319 nan 8.290 nan 0.000 0.523 59 P HA 0.183 nan 4.420 nan 0.000 0.275 59 P C 0.607 177.936 177.300 0.049 0.000 1.228 59 P CA -0.334 62.757 63.100 -0.015 0.000 0.786 59 P CB 1.481 33.150 31.700 -0.051 0.000 0.927 60 L N 0.744 122.031 121.223 0.105 0.000 2.446 60 L HA 0.207 4.544 4.340 -0.004 0.000 0.219 60 L C 0.798 177.872 176.870 0.340 0.000 1.116 60 L CA 0.633 55.609 54.840 0.226 0.000 0.844 60 L CB -0.180 42.023 42.059 0.240 0.000 0.970 60 L HN 0.316 nan 8.230 nan 0.000 0.457 61 F N 0.143 120.075 119.950 -0.029 0.000 2.539 61 F HA 0.482 5.007 4.527 -0.004 0.000 0.318 61 F C -0.698 175.034 175.800 -0.114 0.000 1.135 61 F CA -0.425 57.559 58.000 -0.027 0.000 0.915 61 F CB 1.760 40.635 39.000 -0.208 0.000 1.176 61 F HN -0.362 nan 8.300 nan 0.000 0.440 62 T N 7.702 121.845 114.554 -0.685 0.000 2.881 62 T HA 0.551 4.899 4.350 -0.004 0.000 0.290 62 T C -1.286 172.953 174.700 -0.769 0.000 1.000 62 T CA -0.465 61.292 62.100 -0.571 0.000 0.978 62 T CB 1.482 70.189 68.868 -0.267 0.000 0.997 62 T HN 0.650 nan 8.240 nan 0.000 0.443 63 I N 2.675 122.902 120.570 -0.571 0.000 2.498 63 I HA 0.603 4.771 4.170 -0.004 0.000 0.290 63 I C -1.696 174.355 176.117 -0.110 0.000 1.032 63 I CA -0.543 60.585 61.300 -0.288 0.000 1.073 63 I CB 1.593 39.529 38.000 -0.107 0.000 1.251 63 I HN 0.485 nan 8.210 nan 0.000 0.426 64 D N 5.245 125.624 120.400 -0.035 0.000 2.855 64 D HA 0.761 5.399 4.640 -0.004 0.000 0.241 64 D C -0.746 175.581 176.300 0.045 0.000 1.277 64 D CA -0.042 53.957 54.000 -0.003 0.000 0.918 64 D CB 2.007 42.786 40.800 -0.034 0.000 1.462 64 D HN 0.853 nan 8.370 nan 0.000 0.559 65 G N 0.995 109.843 108.800 0.080 0.000 2.495 65 G HA2 0.484 4.442 3.960 -0.004 0.000 0.294 65 G HA3 0.484 4.442 3.960 -0.004 0.000 0.294 65 G C -1.357 173.597 174.900 0.090 0.000 1.397 65 G CA -0.653 44.496 45.100 0.081 0.000 0.790 65 G HN 0.272 nan 8.290 nan 0.000 0.486 66 T N 0.288 114.885 114.554 0.073 0.000 2.770 66 T HA 0.534 4.882 4.350 -0.004 0.000 0.283 66 T C 1.014 175.755 174.700 0.069 0.000 0.988 66 T CA 1.002 63.142 62.100 0.066 0.000 0.957 66 T CB 1.092 69.987 68.868 0.046 0.000 0.930 66 T HN 2.215 nan 8.240 nan 0.000 0.443 67 G N 3.404 112.252 108.800 0.080 0.000 2.249 67 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.273 67 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.273 67 G C 0.189 175.123 174.900 0.056 0.000 1.036 67 G CA -0.532 44.609 45.100 0.067 0.000 0.824 67 G HN 0.642 nan 8.290 nan 0.000 0.504 68 I N 0.343 120.956 120.570 0.072 0.000 2.634 68 I HA 0.172 4.340 4.170 -0.004 0.000 0.284 68 I C 0.601 176.682 176.117 -0.060 0.000 1.124 68 I CA -0.798 60.515 61.300 0.022 0.000 1.417 68 I CB 1.003 39.043 38.000 0.066 0.000 1.396 68 I HN 0.245 nan 8.210 nan 0.000 0.571 69 N N 5.829 124.493 118.700 -0.061 0.000 2.558 69 N HA 0.223 4.961 4.740 -0.004 0.000 0.242 69 N C -1.352 174.108 175.510 -0.083 0.000 0.979 69 N CA -0.356 52.654 53.050 -0.067 0.000 0.931 69 N CB 0.333 38.804 38.487 -0.028 0.000 1.122 69 N HN 0.334 nan 8.380 nan 0.000 0.508 70 F N 4.322 124.079 119.950 -0.322 0.000 2.385 70 F HA 0.478 5.003 4.527 -0.004 0.000 0.360 70 F C -0.702 175.098 175.800 0.000 0.000 1.122 70 F CA -0.725 57.147 58.000 -0.214 0.000 1.090 70 F CB 0.870 39.593 39.000 -0.461 0.000 1.150 70 F HN 0.127 nan 8.300 nan 0.000 0.472 71 V N 7.276 127.063 119.914 -0.211 0.000 2.293 71 V HA 0.281 4.398 4.120 -0.004 0.000 0.275 71 V C 0.907 176.977 176.094 -0.039 0.000 1.021 71 V CA -0.027 62.253 62.300 -0.033 0.000 0.815 71 V CB 0.792 32.575 31.823 -0.067 0.000 1.025 71 V HN 1.000 nan 8.190 nan 0.000 0.448 72 G N 3.534 112.504 108.800 0.282 0.000 2.464 72 G HA2 0.167 4.124 3.960 -0.004 0.000 0.217 72 G HA3 0.167 4.124 3.960 -0.004 0.000 0.217 72 G C 1.146 176.216 174.900 0.282 0.000 1.138 72 G CA 0.612 45.961 45.100 0.415 0.000 0.793 72 G HN 1.456 nan 8.290 nan 0.000 0.539 73 A N 0.392 123.316 122.820 0.174 0.000 2.783 73 A HA -0.143 4.174 4.320 -0.004 0.000 0.292 73 A C 0.999 178.540 177.584 -0.072 0.000 1.495 73 A CA 1.399 53.487 52.037 0.086 0.000 0.787 73 A CB -1.842 17.245 19.000 0.144 0.000 1.017 73 A HN 0.771 nan 8.150 nan 0.000 0.516 74 D N -1.991 118.418 120.400 0.014 0.000 3.012 74 D HA -0.172 4.466 4.640 -0.004 0.000 0.222 74 D C 0.204 176.431 176.300 -0.122 0.000 1.167 74 D CA 1.799 55.777 54.000 -0.037 0.000 0.854 74 D CB -1.555 39.193 40.800 -0.087 0.000 1.107 74 D HN 0.923 nan 8.370 nan 0.000 0.421 75 H N -0.491 118.638 119.070 0.099 0.000 2.597 75 H HA 0.516 5.069 4.556 -0.004 0.000 0.370 75 H C 1.138 176.501 175.328 0.058 0.000 1.281 75 H CA 0.131 56.194 56.048 0.024 0.000 1.422 75 H CB 0.922 30.637 29.762 -0.078 0.000 1.524 75 H HN 0.060 nan 8.280 nan 0.000 0.607 76 I N 1.287 121.922 120.570 0.108 0.000 2.509 76 I HA 0.132 4.299 4.170 -0.004 0.000 0.293 76 I C -0.698 175.386 176.117 -0.055 0.000 1.020 76 I CA -0.529 60.839 61.300 0.112 0.000 1.088 76 I CB 1.334 39.411 38.000 0.130 0.000 1.267 76 I HN 0.221 nan 8.210 nan 0.000 0.430 77 F N 3.698 123.721 119.950 0.123 0.000 2.371 77 F HA 0.247 4.772 4.527 -0.004 0.000 0.363 77 F C 0.301 176.319 175.800 0.363 0.000 1.122 77 F CA -0.501 57.588 58.000 0.147 0.000 1.129 77 F CB 0.620 39.499 39.000 -0.201 0.000 1.173 77 F HN 0.334 nan 8.300 nan 0.000 0.489 78 D N 2.680 123.415 120.400 0.558 0.000 2.373 78 D HA 0.236 4.874 4.640 -0.004 0.000 0.227 78 D C 0.953 177.483 176.300 0.383 0.000 1.091 78 D CA -0.257 53.980 54.000 0.396 0.000 0.840 78 D CB 1.669 42.609 40.800 0.234 0.000 1.060 78 D HN 0.687 nan 8.370 nan 0.000 0.502 79 G N 2.966 111.771 108.800 0.009 0.000 2.985 79 G HA2 -0.117 3.840 3.960 -0.004 0.000 0.209 79 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.209 79 G C 0.741 175.483 174.900 -0.264 0.000 1.165 79 G CA -0.379 44.330 45.100 -0.651 0.000 0.776 79 G HN 0.690 nan 8.290 nan 0.000 0.541 80 N N -0.216 118.423 118.700 -0.102 0.000 2.721 80 N HA -0.167 4.571 4.740 -0.004 0.000 0.249 80 N C 1.605 176.975 175.510 -0.234 0.000 1.072 80 N CA 0.801 53.787 53.050 -0.107 0.000 0.710 80 N CB -1.189 37.291 38.487 -0.012 0.000 0.993 80 N HN 0.425 nan 8.380 nan 0.000 0.547 81 G N 0.094 108.603 108.800 -0.484 0.000 2.432 81 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.219 81 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.219 81 G C 1.516 175.372 174.900 -1.739 0.000 1.135 81 G CA 1.229 45.741 45.100 -0.980 0.000 0.767 81 G HN 0.570 nan 8.290 nan 0.000 0.550 82 A N 0.387 122.306 122.820 -1.502 0.000 2.125 82 A HA 0.179 4.497 4.320 -0.004 0.000 0.219 82 A C 2.228 179.558 177.584 -0.425 0.000 1.156 82 A CA 0.742 52.253 52.037 -0.877 0.000 0.671 82 A CB -0.252 18.542 19.000 -0.344 0.000 0.794 82 A HN 0.388 nan 8.150 nan 0.000 0.459 83 L N -2.313 118.652 121.223 -0.431 0.000 2.465 83 L HA -0.081 4.257 4.340 -0.004 0.000 0.224 83 L C 1.790 178.374 176.870 -0.475 0.000 1.145 83 L CA 0.817 55.403 54.840 -0.424 0.000 0.834 83 L CB -0.357 41.383 42.059 -0.532 0.000 0.944 83 L HN 0.555 nan 8.230 nan 0.000 0.451 84 Y N -2.978 117.151 120.300 -0.286 0.000 2.607 84 Y HA 0.125 4.672 4.550 -0.004 0.000 0.276 84 Y C 0.906 176.810 175.900 0.007 0.000 1.117 84 Y CA -1.069 56.950 58.100 -0.136 0.000 1.273 84 Y CB 0.051 38.418 38.460 -0.155 0.000 1.282 84 Y HN -0.021 nan 8.280 nan 0.000 0.514 85 W N 3.848 125.230 121.300 0.137 0.000 2.257 85 W HA 0.108 4.766 4.660 -0.004 0.000 0.337 85 W C 0.282 176.820 176.519 0.032 0.000 1.321 85 W CA -0.043 57.340 57.345 0.063 0.000 1.267 85 W CB 0.137 29.619 29.460 0.037 0.000 1.187 85 W HN 0.347 nan 8.180 nan 0.000 0.565 86 D N -0.472 120.072 120.400 0.239 0.000 2.567 86 D HA 0.149 4.787 4.640 -0.004 0.000 0.268 86 D C 1.342 177.661 176.300 0.032 0.000 1.448 86 D CA 0.168 54.235 54.000 0.112 0.000 0.811 86 D CB -0.086 40.764 40.800 0.083 0.000 1.192 86 D HN 0.590 nan 8.370 nan 0.000 0.488 87 G N 1.208 110.012 108.800 0.007 0.000 2.225 87 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.254 87 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.254 87 G C 1.018 175.707 174.900 -0.352 0.000 0.988 87 G CA 0.603 45.636 45.100 -0.111 0.000 0.625 87 G HN 0.448 nan 8.290 nan 0.000 0.527 88 K N 0.296 120.554 120.400 -0.237 0.000 2.380 88 K HA 0.442 4.760 4.320 -0.004 0.000 0.198 88 K C 1.839 178.347 176.600 -0.153 0.000 1.070 88 K CA 0.516 56.626 56.287 -0.294 0.000 1.040 88 K CB 0.799 33.228 32.500 -0.119 0.000 0.903 88 K HN 1.171 nan 8.250 nan 0.000 0.549 89 G N 1.758 110.560 108.800 0.004 0.000 2.582 89 G HA2 -0.405 3.553 3.960 -0.004 0.000 0.288 89 G HA3 -0.405 3.553 3.960 -0.004 0.000 0.288 89 G C 0.759 175.660 174.900 0.001 0.000 1.247 89 G CA 0.962 46.121 45.100 0.098 0.000 0.972 89 G HN 0.295 nan 8.290 nan 0.000 0.557 90 T N -1.281 113.238 114.554 -0.059 0.000 3.144 90 T HA 0.199 4.546 4.350 -0.004 0.000 0.249 90 T C 1.595 176.270 174.700 -0.042 0.000 1.089 90 T CA 1.060 63.070 62.100 -0.149 0.000 0.989 90 T CB 0.027 68.634 68.868 -0.435 0.000 0.992 90 T HN 0.432 nan 8.240 nan 0.000 0.540 91 N N 1.732 120.437 118.700 0.009 0.000 2.290 91 N HA 0.120 4.858 4.740 -0.004 0.000 0.179 91 N C 0.592 176.109 175.510 0.012 0.000 1.016 91 N CA 0.577 53.640 53.050 0.021 0.000 0.871 91 N CB -0.057 38.447 38.487 0.028 0.000 0.987 91 N HN 0.444 nan 8.380 nan 0.000 0.431 92 N N -1.869 116.833 118.700 0.003 0.000 3.395 92 N HA 0.317 5.055 4.740 -0.004 0.000 0.293 92 N C -0.063 175.457 175.510 0.017 0.000 1.489 92 N CA 0.592 53.649 53.050 0.011 0.000 0.871 92 N CB 0.753 39.239 38.487 -0.003 0.000 1.649 92 N HN 0.245 nan 8.380 nan 0.000 0.501 93 G N 0.020 108.835 108.800 0.025 0.000 2.525 93 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.248 93 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.248 93 G C -0.222 174.719 174.900 0.070 0.000 1.238 93 G CA 0.382 45.504 45.100 0.036 0.000 0.926 93 G HN 1.277 nan 8.290 nan 0.000 0.574 94 T N -1.108 113.498 114.554 0.086 0.000 2.903 94 T HA 0.363 4.711 4.350 -0.004 0.000 0.314 94 T C 0.684 175.487 174.700 0.172 0.000 1.078 94 T CA 0.652 62.831 62.100 0.132 0.000 1.114 94 T CB 0.932 69.885 68.868 0.143 0.000 0.987 94 T HN 1.064 nan 8.240 nan 0.000 0.548 95 H N 2.321 121.461 119.070 0.116 0.000 2.964 95 H HA 0.099 4.653 4.556 -0.004 0.000 0.328 95 H C -0.411 175.006 175.328 0.149 0.000 1.030 95 H CA -0.049 56.073 56.048 0.124 0.000 1.445 95 H CB 0.423 30.256 29.762 0.118 0.000 1.449 95 H HN 0.450 nan 8.280 nan 0.000 0.581 96 K N 7.097 127.229 120.400 -0.446 0.000 2.394 96 K HA 0.298 4.616 4.320 -0.004 0.000 0.260 96 K C -2.708 173.547 176.600 -0.574 0.000 0.967 96 K CA -2.311 53.722 56.287 -0.424 0.000 0.855 96 K CB 1.564 33.940 32.500 -0.208 0.000 1.101 96 K HN 0.521 nan 8.250 nan 0.000 0.433 97 P HA 0.033 nan 4.420 nan 0.000 0.266 97 P C -0.891 176.331 177.300 -0.130 0.000 1.215 97 P CA 0.275 63.214 63.100 -0.268 0.000 0.763 97 P CB 0.071 31.662 31.700 -0.182 0.000 0.806 98 H N 1.964 120.940 119.070 -0.158 0.000 3.046 98 H HA 0.598 5.151 4.556 -0.004 0.000 0.361 98 H C -3.013 172.286 175.328 -0.048 0.000 1.235 98 H CA -2.488 53.501 56.048 -0.099 0.000 1.146 98 H CB 0.671 30.367 29.762 -0.110 0.000 1.859 98 H HN 0.116 nan 8.280 nan 0.000 0.548 99 P HA -0.087 nan 4.420 nan 0.000 0.271 99 P C 0.274 177.614 177.300 0.067 0.000 1.244 99 P CA -0.333 62.800 63.100 0.054 0.000 0.793 99 P CB 0.998 32.700 31.700 0.004 0.000 0.984 100 F N 0.690 120.560 119.950 -0.134 0.000 2.094 100 F HA 0.089 4.614 4.527 -0.004 0.000 0.291 100 F C 0.605 176.278 175.800 -0.212 0.000 1.109 100 F CA 1.116 58.986 58.000 -0.216 0.000 1.221 100 F CB -0.859 37.997 39.000 -0.240 0.000 1.014 100 F HN 0.014 nan 8.300 nan 0.000 0.473 101 L N 0.763 121.814 121.223 -0.287 0.000 2.331 101 L HA 0.391 4.729 4.340 -0.004 0.000 0.275 101 L C -0.699 176.078 176.870 -0.156 0.000 1.022 101 L CA -0.519 54.138 54.840 -0.306 0.000 0.812 101 L CB 1.425 43.197 42.059 -0.479 0.000 1.257 101 L HN -0.055 nan 8.230 nan 0.000 0.435 102 K N 2.754 123.071 120.400 -0.138 0.000 2.426 102 K HA 0.700 5.018 4.320 -0.004 0.000 0.254 102 K C -1.578 174.909 176.600 -0.189 0.000 0.936 102 K CA -0.176 56.025 56.287 -0.143 0.000 0.801 102 K CB 0.975 33.398 32.500 -0.128 0.000 1.139 102 K HN 0.495 nan 8.250 nan 0.000 0.424 103 I N 4.523 124.978 120.570 -0.192 0.000 2.418 103 I HA 0.414 4.582 4.170 -0.004 0.000 0.287 103 I C -0.328 175.679 176.117 -0.184 0.000 1.008 103 I CA -0.748 60.392 61.300 -0.268 0.000 1.104 103 I CB 1.790 39.519 38.000 -0.453 0.000 1.264 103 I HN 0.429 nan 8.210 nan 0.000 0.438 104 K N 3.793 124.114 120.400 -0.131 0.000 2.395 104 K HA 0.839 5.156 4.320 -0.004 0.000 0.247 104 K C 0.214 176.804 176.600 -0.017 0.000 0.973 104 K CA -0.591 55.653 56.287 -0.072 0.000 0.828 104 K CB 2.535 34.999 32.500 -0.060 0.000 1.272 104 K HN 0.798 nan 8.250 nan 0.000 0.439 105 G N 0.848 109.646 108.800 -0.003 0.000 2.754 105 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.241 105 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.241 105 G C -0.722 174.209 174.900 0.052 0.000 1.281 105 G CA -0.065 45.054 45.100 0.031 0.000 0.971 105 G HN 1.023 nan 8.290 nan 0.000 0.569 106 S N -1.154 114.610 115.700 0.108 0.000 2.643 106 S HA 1.013 5.481 4.470 -0.004 0.000 0.270 106 S C 0.339 175.061 174.600 0.203 0.000 1.166 106 S CA 0.711 58.988 58.200 0.128 0.000 0.815 106 S CB 1.500 64.754 63.200 0.090 0.000 1.139 106 S HN 3.053 nan 8.310 nan 0.000 0.472 107 G N -0.031 108.889 108.800 0.199 0.000 2.265 107 G HA2 0.340 4.298 3.960 -0.004 0.000 0.246 107 G HA3 0.340 4.298 3.960 -0.004 0.000 0.246 107 G C -1.143 173.889 174.900 0.220 0.000 1.299 107 G CA -0.158 45.049 45.100 0.178 0.000 1.117 107 G HN 1.421 nan 8.290 nan 0.000 0.485 108 T N 0.548 115.187 114.554 0.141 0.000 2.937 108 T HA 0.618 4.965 4.350 -0.004 0.000 0.297 108 T C -1.698 173.055 174.700 0.088 0.000 0.991 108 T CA -0.189 62.011 62.100 0.165 0.000 0.990 108 T CB 1.381 70.305 68.868 0.095 0.000 0.991 108 T HN 0.534 nan 8.240 nan 0.000 0.440 109 Y N 2.105 122.531 120.300 0.211 0.000 2.328 109 Y HA 0.619 5.167 4.550 -0.004 0.000 0.336 109 Y C 0.377 176.441 175.900 0.273 0.000 0.960 109 Y CA -0.924 57.379 58.100 0.337 0.000 1.134 109 Y CB 1.561 40.197 38.460 0.292 0.000 1.166 109 Y HN 0.389 nan 8.280 nan 0.000 0.464 110 K N 2.501 123.175 120.400 0.457 0.000 2.426 110 K HA 0.443 4.761 4.320 -0.004 0.000 0.251 110 K C -0.788 175.999 176.600 0.311 0.000 0.941 110 K CA -1.163 55.280 56.287 0.259 0.000 0.808 110 K CB 1.573 34.180 32.500 0.178 0.000 1.265 110 K HN 0.306 nan 8.250 nan 0.000 0.432 111 K N 1.679 122.143 120.400 0.107 0.000 3.393 111 K HA -0.184 4.134 4.320 -0.004 0.000 0.272 111 K C -1.079 175.685 176.600 0.274 0.000 1.004 111 K CA 0.926 57.286 56.287 0.122 0.000 0.764 111 K CB -1.732 30.840 32.500 0.119 0.000 1.373 111 K HN 0.628 nan 8.250 nan 0.000 0.458 112 F N -1.566 118.519 119.950 0.226 0.000 2.675 112 F HA 0.724 5.249 4.527 -0.004 0.000 0.324 112 F C -0.136 175.784 175.800 0.200 0.000 1.106 112 F CA -1.472 56.675 58.000 0.244 0.000 0.970 112 F CB 1.417 40.661 39.000 0.407 0.000 1.385 112 F HN 0.001 nan 8.300 nan 0.000 0.489 113 E N 0.949 121.439 120.200 0.483 0.000 2.222 113 E HA 0.614 4.961 4.350 -0.004 0.000 0.267 113 E C -1.999 174.871 176.600 0.449 0.000 0.884 113 E CA -1.011 55.577 56.400 0.312 0.000 0.764 113 E CB 2.414 32.236 29.700 0.204 0.000 1.169 113 E HN 0.655 nan 8.360 nan 0.000 0.413 114 V N 5.220 125.323 119.914 0.315 0.000 2.364 114 V HA 0.275 4.392 4.120 -0.004 0.000 0.272 114 V C -0.422 175.835 176.094 0.272 0.000 1.036 114 V CA -0.658 61.826 62.300 0.307 0.000 0.880 114 V CB 1.002 32.922 31.823 0.162 0.000 0.991 114 V HN 0.569 nan 8.190 nan 0.000 0.460 115 L N 6.230 127.645 121.223 0.321 0.000 2.305 115 L HA 0.622 4.960 4.340 -0.004 0.000 0.284 115 L C 0.253 177.262 176.870 0.231 0.000 1.013 115 L CA 0.161 55.150 54.840 0.248 0.000 0.819 115 L CB 0.899 43.087 42.059 0.215 0.000 1.227 115 L HN 0.702 nan 8.230 nan 0.000 0.417 116 N N 2.111 120.958 118.700 0.246 0.000 2.671 116 N HA -0.189 4.549 4.740 -0.004 0.000 0.261 116 N C -0.393 175.165 175.510 0.080 0.000 1.053 116 N CA 1.168 54.379 53.050 0.268 0.000 0.732 116 N CB -1.265 37.285 38.487 0.105 0.000 0.887 116 N HN 0.848 nan 8.380 nan 0.000 0.546 117 S N -1.151 114.631 115.700 0.137 0.000 2.568 117 S HA 0.284 4.751 4.470 -0.004 0.000 0.282 117 S C -1.114 173.482 174.600 -0.007 0.000 1.338 117 S CA -0.911 57.236 58.200 -0.089 0.000 1.045 117 S CB 1.525 64.787 63.200 0.104 0.000 0.873 117 S HN 0.011 nan 8.310 nan 0.000 0.516 118 P HA 0.039 nan 4.420 nan 0.000 0.215 118 P C 0.648 178.003 177.300 0.091 0.000 1.153 118 P CA 2.058 64.985 63.100 -0.288 0.000 0.853 118 P CB 0.080 31.260 31.700 -0.867 0.000 0.788 119 A N -2.606 120.212 122.820 -0.003 0.000 2.588 119 A HA 0.355 4.673 4.320 -0.004 0.000 0.172 119 A C -0.830 176.742 177.584 -0.020 0.000 1.149 119 A CA -0.258 51.774 52.037 -0.007 0.000 1.987 119 A CB -0.524 18.408 19.000 -0.113 0.000 2.500 119 A HN -0.145 nan 8.150 nan 0.000 0.982 120 Q N 0.513 120.293 119.800 -0.035 0.000 2.300 120 Q HA 0.523 4.861 4.340 -0.004 0.000 0.280 120 Q C 0.813 176.819 176.000 0.011 0.000 1.033 120 Q CA 0.582 56.369 55.803 -0.026 0.000 0.903 120 Q CB 1.127 29.865 28.738 -0.000 0.000 1.195 120 Q HN 0.752 nan 8.270 nan 0.000 0.386 121 A N 3.829 126.627 122.820 -0.037 0.000 1.843 121 A HA 0.195 4.513 4.320 -0.004 0.000 0.213 121 A C 0.309 177.847 177.584 -0.076 0.000 1.239 121 A CA 0.642 52.671 52.037 -0.013 0.000 0.606 121 A CB 0.275 19.221 19.000 -0.090 0.000 0.903 121 A HN 0.694 nan 8.150 nan 0.000 0.455 122 I N 0.331 120.797 120.570 -0.173 0.000 2.410 122 I HA 0.292 4.460 4.170 -0.004 0.000 0.286 122 I C -0.350 175.730 176.117 -0.061 0.000 1.009 122 I CA -0.286 60.925 61.300 -0.148 0.000 1.111 122 I CB 1.950 39.838 38.000 -0.188 0.000 1.262 122 I HN 0.189 nan 8.210 nan 0.000 0.443 123 S N 5.915 121.582 115.700 -0.055 0.000 2.457 123 S HA 0.618 5.085 4.470 -0.004 0.000 0.289 123 S C -0.598 173.975 174.600 -0.045 0.000 1.163 123 S CA -0.453 57.726 58.200 -0.035 0.000 1.078 123 S CB 0.920 64.094 63.200 -0.043 0.000 0.987 123 S HN 0.338 nan 8.310 nan 0.000 0.482 124 V N 4.732 124.630 119.914 -0.026 0.000 2.409 124 V HA 0.899 5.016 4.120 -0.004 0.000 0.291 124 V C 0.675 176.735 176.094 -0.057 0.000 1.020 124 V CA 0.336 62.608 62.300 -0.047 0.000 0.848 124 V CB 0.474 32.286 31.823 -0.018 0.000 0.990 124 V HN 1.324 nan 8.190 nan 0.000 0.430 125 G N 6.171 114.929 108.800 -0.070 0.000 2.440 125 G HA2 0.085 4.042 3.960 -0.004 0.000 0.684 125 G HA3 0.085 4.042 3.960 -0.004 0.000 0.684 125 G C -3.385 171.482 174.900 -0.054 0.000 1.309 125 G CA -0.728 44.336 45.100 -0.060 0.000 0.931 125 G HN 0.605 nan 8.290 nan 0.000 0.612 126 P HA 0.494 nan 4.420 nan 0.000 0.277 126 P C 0.308 177.584 177.300 -0.040 0.000 1.271 126 P CA 0.127 63.203 63.100 -0.040 0.000 0.795 126 P CB 0.977 32.659 31.700 -0.029 0.000 1.101 127 T N -3.197 111.333 114.554 -0.039 0.000 2.950 127 T HA 0.458 4.806 4.350 -0.004 0.000 0.288 127 T C 0.275 174.964 174.700 -0.019 0.000 1.035 127 T CA -0.514 61.566 62.100 -0.033 0.000 1.028 127 T CB 1.114 69.947 68.868 -0.058 0.000 1.109 127 T HN 0.448 nan 8.240 nan 0.000 0.514 128 D N -0.782 119.616 120.400 -0.003 0.000 2.469 128 D HA 0.499 5.137 4.640 -0.004 0.000 0.213 128 D C 0.380 176.688 176.300 0.014 0.000 1.135 128 D CA -0.148 53.856 54.000 0.006 0.000 0.834 128 D CB 0.184 40.992 40.800 0.013 0.000 1.009 128 D HN 0.908 nan 8.370 nan 0.000 0.507 129 A N -0.519 122.310 122.820 0.016 0.000 2.428 129 A HA 0.402 4.719 4.320 -0.004 0.000 0.304 129 A C -1.556 176.050 177.584 0.036 0.000 1.085 129 A CA -0.937 51.123 52.037 0.039 0.000 0.605 129 A CB 0.005 19.041 19.000 0.059 0.000 1.393 129 A HN 0.162 nan 8.150 nan 0.000 0.541 130 H N -0.691 118.392 119.070 0.021 0.000 2.815 130 H HA 0.488 5.042 4.556 -0.004 0.000 0.350 130 H C -0.645 174.709 175.328 0.043 0.000 1.080 130 H CA 0.950 57.011 56.048 0.021 0.000 1.433 130 H CB 0.742 30.513 29.762 0.015 0.000 1.432 130 H HN 0.663 nan 8.280 nan 0.000 0.592 131 L N 4.401 125.573 121.223 -0.085 0.000 2.376 131 L HA 0.391 4.729 4.340 -0.004 0.000 0.275 131 L C -0.974 175.965 176.870 0.115 0.000 0.987 131 L CA -0.116 54.761 54.840 0.061 0.000 0.828 131 L CB 1.838 43.890 42.059 -0.012 0.000 1.249 131 L HN 0.662 nan 8.230 nan 0.000 0.409 132 T N 5.936 120.616 114.554 0.210 0.000 2.792 132 T HA 0.642 4.989 4.350 -0.004 0.000 0.280 132 T C -0.969 173.829 174.700 0.164 0.000 0.990 132 T CA -0.325 61.878 62.100 0.170 0.000 0.960 132 T CB 1.170 70.135 68.868 0.162 0.000 0.939 132 T HN 0.244 nan 8.240 nan 0.000 0.439 133 L N 3.768 125.027 121.223 0.060 0.000 2.305 133 L HA 0.587 4.925 4.340 -0.004 0.000 0.284 133 L C -0.248 176.601 176.870 -0.034 0.000 1.013 133 L CA -0.464 54.401 54.840 0.042 0.000 0.819 133 L CB 1.364 43.393 42.059 -0.050 0.000 1.227 133 L HN 0.588 nan 8.230 nan 0.000 0.417 134 D N 2.370 122.771 120.400 0.003 0.000 2.686 134 D HA 0.510 5.147 4.640 -0.004 0.000 0.249 134 D C 0.664 176.943 176.300 -0.035 0.000 1.260 134 D CA 0.222 54.205 54.000 -0.028 0.000 0.910 134 D CB 1.768 42.574 40.800 0.009 0.000 1.323 134 D HN 0.674 nan 8.370 nan 0.000 0.561 135 G N 3.452 112.216 108.800 -0.060 0.000 2.182 135 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.248 135 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.248 135 G C 0.208 175.062 174.900 -0.077 0.000 1.042 135 G CA 0.185 45.257 45.100 -0.047 0.000 0.775 135 G HN 0.519 nan 8.290 nan 0.000 0.501 136 I N 0.913 121.420 120.570 -0.106 0.000 2.396 136 I HA 0.394 4.562 4.170 -0.004 0.000 0.292 136 I C 0.508 176.612 176.117 -0.021 0.000 0.999 136 I CA -0.347 60.835 61.300 -0.196 0.000 1.310 136 I CB 1.636 39.457 38.000 -0.298 0.000 1.404 136 I HN 0.044 nan 8.210 nan 0.000 0.496 137 T N 5.615 120.151 114.554 -0.031 0.000 2.771 137 T HA 0.364 4.711 4.350 -0.004 0.000 0.281 137 T C -0.249 174.466 174.700 0.025 0.000 0.982 137 T CA -0.431 61.686 62.100 0.029 0.000 0.978 137 T CB 1.508 70.401 68.868 0.042 0.000 0.930 137 T HN 0.174 nan 8.240 nan 0.000 0.447 138 V N 4.050 123.966 119.914 0.003 0.000 2.304 138 V HA 0.258 4.376 4.120 -0.004 0.000 0.269 138 V C -0.007 176.118 176.094 0.052 0.000 1.036 138 V CA -0.714 61.577 62.300 -0.015 0.000 0.840 138 V CB 0.943 32.671 31.823 -0.158 0.000 1.036 138 V HN 0.804 nan 8.190 nan 0.000 0.466 139 D N 3.672 124.134 120.400 0.104 0.000 2.485 139 D HA 0.237 4.875 4.640 -0.004 0.000 0.221 139 D C -0.054 176.355 176.300 0.182 0.000 1.112 139 D CA -0.298 53.785 54.000 0.139 0.000 0.911 139 D CB 1.118 42.003 40.800 0.140 0.000 1.019 139 D HN 0.431 nan 8.370 nan 0.000 0.516 140 D N 2.937 123.430 120.400 0.155 0.000 2.559 140 D HA 0.006 4.643 4.640 -0.004 0.000 0.234 140 D C 1.320 177.669 176.300 0.082 0.000 1.226 140 D CA -0.368 53.719 54.000 0.145 0.000 0.830 140 D CB -0.210 40.613 40.800 0.037 0.000 1.028 140 D HN 0.393 nan 8.370 nan 0.000 0.492 141 F N 2.405 122.373 119.950 0.030 0.000 2.161 141 F HA -0.226 4.299 4.527 -0.004 0.000 0.300 141 F C 2.110 177.916 175.800 0.009 0.000 1.089 141 F CA 1.399 59.402 58.000 0.005 0.000 1.282 141 F CB 0.046 39.064 39.000 0.030 0.000 1.010 141 F HN 0.062 nan 8.300 nan 0.000 0.485 142 A N 0.237 123.095 122.820 0.063 0.000 2.024 142 A HA -0.092 4.226 4.320 -0.004 0.000 0.220 142 A C 2.435 179.960 177.584 -0.099 0.000 1.164 142 A CA 1.467 53.538 52.037 0.058 0.000 0.643 142 A CB -1.824 17.382 19.000 0.342 0.000 0.806 142 A HN 0.507 nan 8.150 nan 0.000 0.451 143 G N -0.624 107.898 108.800 -0.463 0.000 2.559 143 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.216 143 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.216 143 G C 0.893 175.469 174.900 -0.540 0.000 1.126 143 G CA 1.005 45.513 45.100 -0.988 0.000 0.778 143 G HN 0.470 nan 8.290 nan 0.000 0.543 144 D N 0.378 120.496 120.400 -0.469 0.000 2.219 144 D HA -0.011 4.626 4.640 -0.004 0.000 0.205 144 D C 1.328 177.471 176.300 -0.261 0.000 0.970 144 D CA 0.564 54.337 54.000 -0.378 0.000 0.851 144 D CB -0.325 40.167 40.800 -0.514 0.000 0.943 144 D HN 0.090 nan 8.370 nan 0.000 0.488 145 T N 1.622 116.039 114.554 -0.228 0.000 2.829 145 T HA 0.004 4.352 4.350 -0.004 0.000 0.293 145 T C 0.680 175.344 174.700 -0.061 0.000 0.970 145 T CA 0.084 62.119 62.100 -0.108 0.000 1.168 145 T CB 0.358 69.200 68.868 -0.043 0.000 0.911 145 T HN 0.154 nan 8.240 nan 0.000 0.535 146 K N 2.812 123.184 120.400 -0.047 0.000 3.130 146 K HA -0.273 4.045 4.320 -0.004 0.000 0.282 146 K C 0.330 176.909 176.600 -0.035 0.000 1.145 146 K CA 0.770 57.042 56.287 -0.026 0.000 0.831 146 K CB -1.764 30.736 32.500 -0.001 0.000 1.226 146 K HN 0.902 nan 8.250 nan 0.000 0.478 147 N N -0.688 117.971 118.700 -0.068 0.000 2.721 147 N HA -0.244 4.493 4.740 -0.004 0.000 0.249 147 N C 0.654 176.128 175.510 -0.060 0.000 1.072 147 N CA 0.818 53.828 53.050 -0.067 0.000 0.710 147 N CB -0.871 37.602 38.487 -0.023 0.000 0.993 147 N HN 0.319 nan 8.380 nan 0.000 0.547 148 L N -0.788 120.387 121.223 -0.080 0.000 2.209 148 L HA 0.097 4.434 4.340 -0.004 0.000 0.207 148 L C 1.831 178.603 176.870 -0.164 0.000 1.094 148 L CA 0.616 55.440 54.840 -0.027 0.000 0.790 148 L CB -0.255 41.872 42.059 0.114 0.000 0.932 148 L HN 0.346 nan 8.230 nan 0.000 0.447 149 G N -1.264 107.211 108.800 -0.542 0.000 2.441 149 G HA2 0.230 4.187 3.960 -0.004 0.000 0.243 149 G HA3 0.230 4.187 3.960 -0.004 0.000 0.243 149 G C -1.287 173.382 174.900 -0.385 0.000 1.281 149 G CA 0.226 44.724 45.100 -1.003 0.000 0.854 149 G HN 0.278 nan 8.290 nan 0.000 0.560 150 H N -0.222 118.599 119.070 -0.414 0.000 3.085 150 H HA 0.237 4.790 4.556 -0.004 0.000 0.356 150 H C 0.348 175.562 175.328 -0.190 0.000 1.178 150 H CA -0.427 55.484 56.048 -0.228 0.000 1.214 150 H CB 0.897 30.582 29.762 -0.129 0.000 1.881 150 H HN 0.707 nan 8.280 nan 0.000 0.538 151 N N 1.154 119.604 118.700 -0.417 0.000 2.725 151 N HA -0.187 4.551 4.740 -0.004 0.000 0.249 151 N C -0.556 174.831 175.510 -0.204 0.000 1.103 151 N CA 1.066 53.961 53.050 -0.259 0.000 0.707 151 N CB -0.805 37.596 38.487 -0.144 0.000 1.043 151 N HN 0.647 nan 8.380 nan 0.000 0.553 152 T N -2.865 111.544 114.554 -0.242 0.000 3.341 152 T HA 0.179 4.526 4.350 -0.004 0.000 0.234 152 T C -0.118 174.483 174.700 -0.165 0.000 0.890 152 T CA -0.705 61.292 62.100 -0.172 0.000 0.952 152 T CB -0.068 68.677 68.868 -0.205 0.000 1.146 152 T HN 0.030 nan 8.240 nan 0.000 0.591 153 D N 1.525 121.829 120.400 -0.159 0.000 2.525 153 D HA 0.248 4.886 4.640 -0.004 0.000 0.235 153 D C 1.528 177.736 176.300 -0.153 0.000 1.137 153 D CA 0.476 54.391 54.000 -0.142 0.000 0.868 153 D CB 0.549 41.281 40.800 -0.112 0.000 1.180 153 D HN 0.358 nan 8.370 nan 0.000 0.465 154 G N 1.192 109.896 108.800 -0.161 0.000 2.464 154 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.214 154 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.214 154 G C 0.001 174.529 174.900 -0.620 0.000 1.218 154 G CA 0.330 45.220 45.100 -0.350 0.000 0.794 154 G HN 0.417 nan 8.290 nan 0.000 0.542 155 F N 0.799 120.728 119.950 -0.035 0.000 2.536 155 F HA 0.412 4.937 4.527 -0.004 0.000 0.322 155 F C -1.229 174.519 175.800 -0.086 0.000 1.144 155 F CA -1.177 56.795 58.000 -0.048 0.000 0.924 155 F CB 2.337 41.326 39.000 -0.018 0.000 1.181 155 F HN -0.116 nan 8.300 nan 0.000 0.438 156 D N 3.377 123.816 120.400 0.065 0.000 2.349 156 D HA 0.441 5.079 4.640 -0.004 0.000 0.232 156 D C -0.792 175.510 176.300 0.003 0.000 1.071 156 D CA -0.097 53.905 54.000 0.003 0.000 0.832 156 D CB 2.523 43.311 40.800 -0.019 0.000 1.086 156 D HN 0.134 nan 8.370 nan 0.000 0.504 157 V N 1.810 121.708 119.914 -0.027 0.000 2.409 157 V HA 0.359 4.477 4.120 -0.004 0.000 0.291 157 V C 0.105 176.165 176.094 -0.057 0.000 1.020 157 V CA -0.519 61.756 62.300 -0.041 0.000 0.848 157 V CB 1.713 33.500 31.823 -0.060 0.000 0.990 157 V HN 0.439 nan 8.190 nan 0.000 0.430 158 S N 3.895 119.565 115.700 -0.050 0.000 2.395 158 S HA 0.837 5.305 4.470 -0.004 0.000 0.207 158 S C -0.176 174.396 174.600 -0.048 0.000 1.454 158 S CA -0.182 57.989 58.200 -0.048 0.000 1.211 158 S CB 1.152 64.328 63.200 -0.040 0.000 1.093 158 S HN 1.163 nan 8.310 nan 0.000 0.472 159 A N 2.929 125.717 122.820 -0.054 0.000 2.583 159 A HA 0.662 4.980 4.320 -0.004 0.000 0.292 159 A C -1.574 175.968 177.584 -0.070 0.000 1.045 159 A CA -1.014 50.986 52.037 -0.061 0.000 0.672 159 A CB 0.917 19.873 19.000 -0.073 0.000 1.283 159 A HN 0.448 nan 8.150 nan 0.000 0.419 160 N N 1.560 120.216 118.700 -0.072 0.000 2.489 160 N HA 0.389 5.126 4.740 -0.004 0.000 0.284 160 N C 0.011 175.438 175.510 -0.138 0.000 1.158 160 N CA -0.143 52.857 53.050 -0.083 0.000 0.965 160 N CB 0.993 39.446 38.487 -0.057 0.000 1.195 160 N HN 0.757 nan 8.380 nan 0.000 0.506 161 N N -0.193 118.409 118.700 -0.163 0.000 2.746 161 N HA -0.158 4.579 4.740 -0.004 0.000 0.250 161 N C -1.687 173.426 175.510 -0.662 0.000 1.055 161 N CA 0.298 53.158 53.050 -0.317 0.000 0.699 161 N CB -0.952 37.409 38.487 -0.210 0.000 0.919 161 N HN 0.267 nan 8.380 nan 0.000 0.548 162 V N 0.712 120.387 119.914 -0.398 0.000 2.555 162 V HA 0.596 4.713 4.120 -0.004 0.000 0.302 162 V C 0.516 176.539 176.094 -0.119 0.000 1.038 162 V CA -0.383 61.743 62.300 -0.291 0.000 0.887 162 V CB 2.241 33.969 31.823 -0.158 0.000 0.991 162 V HN 0.248 nan 8.190 nan 0.000 0.434 163 T N 5.786 120.347 114.554 0.012 0.000 2.841 163 T HA 0.666 5.013 4.350 -0.004 0.000 0.285 163 T C -0.565 174.114 174.700 -0.036 0.000 0.991 163 T CA -0.157 61.980 62.100 0.062 0.000 0.966 163 T CB 1.060 70.036 68.868 0.180 0.000 0.962 163 T HN 0.389 nan 8.240 nan 0.000 0.438 164 I N 4.353 124.860 120.570 -0.104 0.000 2.410 164 I HA 0.414 4.581 4.170 -0.004 0.000 0.286 164 I C -0.206 175.716 176.117 -0.325 0.000 1.009 164 I CA -0.679 60.473 61.300 -0.248 0.000 1.111 164 I CB 1.424 39.213 38.000 -0.352 0.000 1.262 164 I HN 0.610 nan 8.210 nan 0.000 0.443 165 Q N 5.176 124.807 119.800 -0.281 0.000 2.416 165 Q HA 0.498 4.836 4.340 -0.004 0.000 0.281 165 Q C -0.549 175.321 176.000 -0.217 0.000 1.067 165 Q CA -0.948 54.693 55.803 -0.270 0.000 0.809 165 Q CB 1.870 30.508 28.738 -0.167 0.000 1.418 165 Q HN 0.546 nan 8.270 nan 0.000 0.411 166 N N -1.029 117.546 118.700 -0.209 0.000 2.741 166 N HA -0.154 4.584 4.740 -0.004 0.000 0.250 166 N C -0.834 174.611 175.510 -0.109 0.000 1.115 166 N CA 1.014 53.983 53.050 -0.134 0.000 0.724 166 N CB -2.139 36.296 38.487 -0.087 0.000 1.090 166 N HN 0.651 nan 8.380 nan 0.000 0.558 167 C N 0.456 119.674 119.300 -0.137 0.000 2.325 167 C HA 0.748 5.206 4.460 -0.004 0.000 0.370 167 C C 1.101 176.105 174.990 0.023 0.000 1.217 167 C CA -0.633 58.371 59.018 -0.022 0.000 2.254 167 C CB 1.081 28.848 27.740 0.045 0.000 2.282 167 C HN 0.270 nan 8.230 nan 0.000 0.564 168 I N 1.325 121.948 120.570 0.088 0.000 2.499 168 I HA 0.485 4.653 4.170 -0.004 0.000 0.288 168 I C -1.032 175.155 176.117 0.116 0.000 1.048 168 I CA -0.282 61.066 61.300 0.080 0.000 1.062 168 I CB 1.638 39.661 38.000 0.039 0.000 1.238 168 I HN 0.242 nan 8.210 nan 0.000 0.426 169 V N 6.100 126.091 119.914 0.128 0.000 2.483 169 V HA 0.403 4.520 4.120 -0.004 0.000 0.297 169 V C -0.448 175.697 176.094 0.085 0.000 1.027 169 V CA -0.806 61.555 62.300 0.102 0.000 0.855 169 V CB 1.942 33.849 31.823 0.140 0.000 0.995 169 V HN 0.619 nan 8.190 nan 0.000 0.424 170 K N 5.397 125.843 120.400 0.078 0.000 2.449 170 K HA 0.597 4.914 4.320 -0.004 0.000 0.257 170 K C -0.510 176.134 176.600 0.073 0.000 0.989 170 K CA -0.560 55.793 56.287 0.111 0.000 0.916 170 K CB 1.456 34.056 32.500 0.167 0.000 1.136 170 K HN 0.864 nan 8.250 nan 0.000 0.439 171 N N 1.047 119.758 118.700 0.018 0.000 3.526 171 N HA 0.130 4.868 4.740 -0.004 0.000 0.328 171 N C -0.479 174.948 175.510 -0.138 0.000 1.601 171 N CA -0.639 52.363 53.050 -0.081 0.000 0.834 171 N CB 0.651 39.080 38.487 -0.097 0.000 1.983 171 N HN 0.174 nan 8.380 nan 0.000 0.579 172 Q N -0.620 119.035 119.800 -0.243 0.000 2.118 172 Q HA 0.489 4.826 4.340 -0.004 0.000 0.219 172 Q C -1.102 174.560 176.000 -0.563 0.000 0.794 172 Q CA -0.159 55.460 55.803 -0.307 0.000 1.035 172 Q CB 0.884 29.427 28.738 -0.326 0.000 1.177 172 Q HN 0.581 nan 8.270 nan 0.000 0.478 173 D N -0.988 119.081 120.400 -0.551 0.000 3.009 173 D HA 0.113 4.751 4.640 -0.004 0.000 0.318 173 D C -1.003 175.087 176.300 -0.350 0.000 1.273 173 D CA -0.485 53.035 54.000 -0.800 0.000 1.001 173 D CB 1.330 41.799 40.800 -0.551 0.000 1.411 173 D HN -0.188 nan 8.370 nan 0.000 0.577 174 D N 0.813 121.096 120.400 -0.195 0.000 2.525 174 D HA -0.047 4.591 4.640 -0.004 0.000 0.235 174 D C 1.143 177.408 176.300 -0.058 0.000 1.137 174 D CA 0.091 54.054 54.000 -0.062 0.000 0.868 174 D CB 0.923 41.675 40.800 -0.081 0.000 1.180 174 D HN 0.341 nan 8.370 nan 0.000 0.465 175 c N 3.314 121.912 118.600 -0.004 0.000 2.432 175 c HA 0.027 4.595 4.570 -0.004 0.000 0.277 175 c C 1.054 175.187 174.090 0.070 0.000 1.249 175 c CA 0.229 56.594 56.329 0.061 0.000 1.725 175 c CB -0.358 42.232 42.510 0.133 0.000 2.028 175 c HN 0.629 nan 8.230 nan 0.000 0.477 176 I N 0.068 120.568 120.570 -0.117 0.000 2.686 176 I HA 0.612 4.780 4.170 -0.004 0.000 0.295 176 I C -0.985 175.009 176.117 -0.205 0.000 1.114 176 I CA -0.510 60.675 61.300 -0.193 0.000 1.038 176 I CB 1.990 39.598 38.000 -0.655 0.000 1.238 176 I HN 0.208 nan 8.210 nan 0.000 0.420 177 A N 8.182 130.916 122.820 -0.145 0.000 2.332 177 A HA 0.668 4.985 4.320 -0.004 0.000 0.300 177 A C -0.973 176.522 177.584 -0.147 0.000 1.153 177 A CA -0.457 51.487 52.037 -0.156 0.000 0.764 177 A CB 0.625 19.547 19.000 -0.130 0.000 1.174 177 A HN 0.628 nan 8.150 nan 0.000 0.467 178 I N 2.933 123.396 120.570 -0.178 0.000 2.291 178 I HA 0.171 4.339 4.170 -0.004 0.000 0.290 178 I C 0.576 176.608 176.117 -0.142 0.000 1.050 178 I CA -0.085 61.121 61.300 -0.157 0.000 1.245 178 I CB 0.959 38.849 38.000 -0.183 0.000 1.405 178 I HN 0.836 nan 8.210 nan 0.000 0.478 179 N N 3.382 122.015 118.700 -0.111 0.000 2.368 179 N HA 0.067 4.804 4.740 -0.004 0.000 0.178 179 N C -0.490 174.970 175.510 -0.084 0.000 1.076 179 N CA 0.016 53.005 53.050 -0.102 0.000 0.889 179 N CB 0.522 38.959 38.487 -0.084 0.000 1.040 179 N HN 0.537 nan 8.380 nan 0.000 0.463 180 D N -1.187 119.170 120.400 -0.072 0.000 2.706 180 D HA 0.511 5.149 4.640 -0.004 0.000 0.227 180 D C -0.813 175.461 176.300 -0.043 0.000 1.233 180 D CA 0.206 54.178 54.000 -0.047 0.000 0.768 180 D CB 1.503 42.284 40.800 -0.033 0.000 1.490 180 D HN 0.167 nan 8.370 nan 0.000 0.458 181 G N 1.491 110.278 108.800 -0.022 0.000 2.392 181 G HA2 0.254 4.212 3.960 -0.004 0.000 0.677 181 G HA3 0.254 4.212 3.960 -0.004 0.000 0.677 181 G C -1.536 173.341 174.900 -0.038 0.000 1.334 181 G CA -0.721 44.361 45.100 -0.030 0.000 0.961 181 G HN 0.628 nan 8.290 nan 0.000 0.616 182 N N 0.015 118.690 118.700 -0.041 0.000 2.314 182 N HA 0.572 5.310 4.740 -0.004 0.000 0.304 182 N C 0.177 175.654 175.510 -0.056 0.000 1.073 182 N CA 0.391 53.414 53.050 -0.045 0.000 0.822 182 N CB 1.299 39.766 38.487 -0.032 0.000 1.280 182 N HN 1.365 nan 8.380 nan 0.000 0.489 183 N N 2.005 120.671 118.700 -0.057 0.000 2.681 183 N HA -0.158 4.579 4.740 -0.004 0.000 0.265 183 N C -1.925 173.550 175.510 -0.059 0.000 1.157 183 N CA 0.541 53.564 53.050 -0.044 0.000 0.674 183 N CB -1.409 37.067 38.487 -0.019 0.000 0.887 183 N HN 0.568 nan 8.380 nan 0.000 0.557 184 I N 1.341 121.869 120.570 -0.070 0.000 2.466 184 I HA 0.396 4.563 4.170 -0.004 0.000 0.289 184 I C 0.447 176.531 176.117 -0.056 0.000 1.026 184 I CA -0.693 60.562 61.300 -0.074 0.000 1.078 184 I CB 1.938 39.880 38.000 -0.096 0.000 1.249 184 I HN 0.234 nan 8.210 nan 0.000 0.429 185 R N 5.937 126.426 120.500 -0.018 0.000 2.480 185 R HA 0.497 4.835 4.340 -0.004 0.000 0.306 185 R C -1.947 174.380 176.300 0.046 0.000 0.958 185 R CA -0.562 55.536 56.100 -0.003 0.000 0.861 185 R CB 1.478 31.778 30.300 0.001 0.000 1.171 185 R HN 0.533 nan 8.270 nan 0.000 0.445 186 F N 3.931 123.802 119.950 -0.133 0.000 2.430 186 F HA 0.371 4.896 4.527 -0.004 0.000 0.362 186 F C -1.000 174.737 175.800 -0.106 0.000 1.103 186 F CA -0.455 57.462 58.000 -0.140 0.000 1.045 186 F CB 1.164 40.080 39.000 -0.139 0.000 1.276 186 F HN 0.576 nan 8.300 nan 0.000 0.444 187 E N 4.479 124.457 120.200 -0.369 0.000 2.256 187 E HA 0.331 4.679 4.350 -0.004 0.000 0.268 187 E C -0.490 175.916 176.600 -0.323 0.000 0.877 187 E CA -0.584 55.660 56.400 -0.261 0.000 0.757 187 E CB 0.872 30.484 29.700 -0.146 0.000 1.183 187 E HN 0.593 nan 8.360 nan 0.000 0.418 188 N N 2.485 121.044 118.700 -0.236 0.000 2.740 188 N HA -0.171 4.567 4.740 -0.004 0.000 0.248 188 N C -1.384 173.985 175.510 -0.234 0.000 1.062 188 N CA 0.825 53.766 53.050 -0.182 0.000 0.704 188 N CB -1.371 37.037 38.487 -0.131 0.000 0.968 188 N HN 0.548 nan 8.380 nan 0.000 0.547 189 N N 0.723 119.217 118.700 -0.343 0.000 2.477 189 N HA 0.356 5.094 4.740 -0.004 0.000 0.284 189 N C -0.120 175.324 175.510 -0.109 0.000 1.182 189 N CA -0.324 52.537 53.050 -0.315 0.000 0.949 189 N CB 1.080 39.147 38.487 -0.701 0.000 1.204 189 N HN 0.171 nan 8.380 nan 0.000 0.526 190 Q N 0.507 120.292 119.800 -0.024 0.000 2.325 190 Q HA 0.490 4.828 4.340 -0.004 0.000 0.270 190 Q C -1.227 174.829 176.000 0.093 0.000 1.020 190 Q CA -0.528 55.294 55.803 0.033 0.000 0.785 190 Q CB 1.718 30.465 28.738 0.015 0.000 1.259 190 Q HN 0.503 nan 8.270 nan 0.000 0.452 191 c N 2.167 120.837 118.600 0.117 0.000 2.369 191 c HA 0.832 5.400 4.570 -0.004 0.000 0.322 191 c C -0.110 174.041 174.090 0.102 0.000 1.258 191 c CA -0.622 55.790 56.329 0.139 0.000 1.487 191 c CB 0.662 43.282 42.510 0.183 0.000 2.165 191 c HN 0.895 nan 8.230 nan 0.000 0.483 192 S N 1.043 116.799 115.700 0.094 0.000 2.564 192 S HA 0.815 5.283 4.470 -0.004 0.000 0.274 192 S C 0.323 174.979 174.600 0.093 0.000 1.124 192 S CA 0.294 58.547 58.200 0.088 0.000 0.869 192 S CB 1.487 64.734 63.200 0.078 0.000 1.105 192 S HN 2.257 nan 8.310 nan 0.000 0.472 193 G N 0.796 109.650 108.800 0.090 0.000 2.347 193 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.247 193 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.247 193 G C 0.721 175.654 174.900 0.055 0.000 1.037 193 G CA 0.503 45.647 45.100 0.074 0.000 0.622 193 G HN 1.540 nan 8.290 nan 0.000 0.521 194 G N -1.524 107.315 108.800 0.064 0.000 2.882 194 G HA2 0.547 4.505 3.960 -0.004 0.000 0.164 194 G HA3 0.547 4.505 3.960 -0.004 0.000 0.164 194 G C 0.287 175.352 174.900 0.274 0.000 1.429 194 G CA 0.238 45.368 45.100 0.050 0.000 1.059 194 G HN 0.501 nan 8.290 nan 0.000 0.581 195 H N -0.306 118.813 119.070 0.081 0.000 2.505 195 H HA 0.385 4.938 4.556 -0.004 0.000 0.286 195 H C 1.317 176.765 175.328 0.199 0.000 1.072 195 H CA -0.225 55.952 56.048 0.214 0.000 1.141 195 H CB 0.423 30.317 29.762 0.220 0.000 1.550 195 H HN 0.931 nan 8.280 nan 0.000 0.547 196 G N 1.560 110.494 108.800 0.225 0.000 2.632 196 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.224 196 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.224 196 G C -0.547 174.393 174.900 0.066 0.000 1.341 196 G CA -0.617 44.575 45.100 0.153 0.000 0.880 196 G HN 0.201 nan 8.290 nan 0.000 0.566 197 I N 1.374 121.962 120.570 0.030 0.000 2.312 197 I HA 0.514 4.682 4.170 -0.004 0.000 0.290 197 I C 0.554 176.613 176.117 -0.097 0.000 1.008 197 I CA -0.206 61.047 61.300 -0.078 0.000 1.226 197 I CB 1.456 39.447 38.000 -0.015 0.000 1.371 197 I HN 0.556 nan 8.210 nan 0.000 0.468 198 S N 7.140 122.739 115.700 -0.168 0.000 2.532 198 S HA 0.692 5.160 4.470 -0.004 0.000 0.301 198 S C -0.671 173.805 174.600 -0.205 0.000 1.083 198 S CA -0.594 57.504 58.200 -0.171 0.000 1.025 198 S CB 1.182 64.277 63.200 -0.174 0.000 1.056 198 S HN 0.436 nan 8.310 nan 0.000 0.494 199 I N 3.892 124.337 120.570 -0.208 0.000 2.339 199 I HA 0.633 4.801 4.170 -0.004 0.000 0.290 199 I C 0.752 176.728 176.117 -0.235 0.000 0.994 199 I CA 0.085 61.247 61.300 -0.231 0.000 1.191 199 I CB 1.077 38.915 38.000 -0.270 0.000 1.343 199 I HN 1.027 nan 8.210 nan 0.000 0.458 200 G N 4.027 112.699 108.800 -0.214 0.000 2.631 200 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.504 200 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.504 200 G C -0.371 174.363 174.900 -0.278 0.000 1.306 200 G CA -0.414 44.550 45.100 -0.227 0.000 0.897 200 G HN 0.678 nan 8.290 nan 0.000 0.520 201 S N -0.371 115.103 115.700 -0.376 0.000 2.533 201 S HA 0.422 4.889 4.470 -0.004 0.000 0.282 201 S C 0.934 175.411 174.600 -0.205 0.000 1.304 201 S CA -0.675 57.270 58.200 -0.424 0.000 1.063 201 S CB -0.140 62.691 63.200 -0.615 0.000 0.881 201 S HN 0.688 nan 8.310 nan 0.000 0.493 202 I N 4.549 125.042 120.570 -0.128 0.000 2.396 202 I HA 0.304 4.471 4.170 -0.004 0.000 0.289 202 I C 0.884 176.977 176.117 -0.041 0.000 1.056 202 I CA -0.134 61.128 61.300 -0.064 0.000 1.365 202 I CB 0.061 38.067 38.000 0.009 0.000 1.407 202 I HN 0.737 nan 8.210 nan 0.000 0.509 203 A N 5.505 128.292 122.820 -0.054 0.000 2.269 203 A HA 0.606 4.923 4.320 -0.004 0.000 0.327 203 A C 0.325 177.876 177.584 -0.055 0.000 1.112 203 A CA -0.479 51.537 52.037 -0.035 0.000 0.865 203 A CB 0.459 19.443 19.000 -0.027 0.000 1.227 203 A HN 0.652 nan 8.150 nan 0.000 0.498 204 T N 0.713 115.246 114.554 -0.035 0.000 2.905 204 T HA 0.380 4.728 4.350 -0.004 0.000 0.299 204 T C 1.432 176.095 174.700 -0.062 0.000 1.024 204 T CA 1.959 64.034 62.100 -0.042 0.000 1.151 204 T CB 0.152 69.012 68.868 -0.014 0.000 0.987 204 T HN 2.083 nan 8.240 nan 0.000 0.535 205 G N 2.479 111.223 108.800 -0.094 0.000 2.179 205 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.260 205 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.260 205 G C 0.086 174.872 174.900 -0.191 0.000 0.977 205 G CA -0.094 44.962 45.100 -0.073 0.000 0.641 205 G HN 0.577 nan 8.290 nan 0.000 0.533 206 K N 0.887 121.095 120.400 -0.321 0.000 2.123 206 K HA 0.674 4.992 4.320 -0.004 0.000 0.259 206 K C -0.426 175.841 176.600 -0.555 0.000 0.960 206 K CA -0.535 55.582 56.287 -0.283 0.000 0.872 206 K CB 1.204 33.617 32.500 -0.143 0.000 1.079 206 K HN 0.454 nan 8.250 nan 0.000 0.440 207 H N 0.634 119.698 119.070 -0.010 0.000 3.018 207 H HA 0.284 4.837 4.556 -0.004 0.000 0.334 207 H C -0.908 174.401 175.328 -0.033 0.000 0.983 207 H CA -0.622 55.421 56.048 -0.008 0.000 1.363 207 H CB 1.582 31.341 29.762 -0.005 0.000 1.668 207 H HN 0.094 nan 8.280 nan 0.000 0.513 208 V N 3.400 123.334 119.914 0.034 0.000 2.435 208 V HA 0.434 4.551 4.120 -0.004 0.000 0.290 208 V C 0.040 176.114 176.094 -0.034 0.000 1.030 208 V CA -0.417 61.863 62.300 -0.033 0.000 0.881 208 V CB 1.536 33.300 31.823 -0.098 0.000 0.983 208 V HN 0.915 nan 8.190 nan 0.000 0.445 209 S N 2.454 118.125 115.700 -0.049 0.000 2.556 209 S HA 0.565 5.033 4.470 -0.004 0.000 0.271 209 S C -0.510 174.042 174.600 -0.081 0.000 1.135 209 S CA -1.004 57.162 58.200 -0.057 0.000 0.858 209 S CB 1.245 64.432 63.200 -0.023 0.000 1.114 209 S HN 0.825 nan 8.310 nan 0.000 0.468 210 N N -0.597 118.047 118.700 -0.094 0.000 2.671 210 N HA -0.108 4.630 4.740 -0.004 0.000 0.261 210 N C -1.052 174.386 175.510 -0.119 0.000 1.053 210 N CA 0.479 53.471 53.050 -0.097 0.000 0.732 210 N CB -1.100 37.349 38.487 -0.062 0.000 0.887 210 N HN 0.561 nan 8.380 nan 0.000 0.546 211 V N 1.015 120.825 119.914 -0.174 0.000 2.435 211 V HA 0.553 4.671 4.120 -0.004 0.000 0.290 211 V C 0.408 176.353 176.094 -0.248 0.000 1.030 211 V CA -0.688 61.487 62.300 -0.207 0.000 0.881 211 V CB 2.036 33.699 31.823 -0.265 0.000 0.983 211 V HN 0.056 nan 8.190 nan 0.000 0.445 212 V N 5.950 125.749 119.914 -0.191 0.000 2.444 212 V HA 0.483 4.601 4.120 -0.004 0.000 0.294 212 V C -0.472 175.530 176.094 -0.153 0.000 1.022 212 V CA -0.458 61.727 62.300 -0.191 0.000 0.850 212 V CB 1.811 33.563 31.823 -0.118 0.000 0.992 212 V HN 0.595 nan 8.190 nan 0.000 0.426 213 I N 5.219 125.661 120.570 -0.212 0.000 2.371 213 I HA 0.501 4.668 4.170 -0.004 0.000 0.282 213 I C -0.136 175.976 176.117 -0.009 0.000 1.031 213 I CA -0.317 60.947 61.300 -0.061 0.000 1.180 213 I CB 1.113 39.042 38.000 -0.118 0.000 1.336 213 I HN 0.621 nan 8.210 nan 0.000 0.467 214 K N 3.667 124.070 120.400 0.004 0.000 2.443 214 K HA 0.582 4.900 4.320 -0.004 0.000 0.252 214 K C 0.661 177.247 176.600 -0.023 0.000 0.933 214 K CA -0.161 56.118 56.287 -0.013 0.000 0.792 214 K CB 1.808 34.284 32.500 -0.040 0.000 1.185 214 K HN 0.671 nan 8.250 nan 0.000 0.425 215 G N 2.224 111.022 108.800 -0.003 0.000 2.148 215 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.254 215 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.254 215 G C -0.640 174.242 174.900 -0.030 0.000 0.981 215 G CA 0.449 45.537 45.100 -0.020 0.000 0.670 215 G HN 0.697 nan 8.290 nan 0.000 0.528 216 N N 0.286 118.986 118.700 -0.000 0.000 2.495 216 N HA 0.613 5.351 4.740 -0.004 0.000 0.280 216 N C 0.212 175.744 175.510 0.037 0.000 1.168 216 N CA 0.345 53.397 53.050 0.003 0.000 0.978 216 N CB 1.092 39.631 38.487 0.088 0.000 1.191 216 N HN 0.366 nan 8.380 nan 0.000 0.497 217 T N -2.004 112.570 114.554 0.034 0.000 2.807 217 T HA 0.614 4.962 4.350 -0.004 0.000 0.279 217 T C -0.754 173.988 174.700 0.069 0.000 0.993 217 T CA -0.727 61.398 62.100 0.043 0.000 0.970 217 T CB 0.641 69.523 68.868 0.022 0.000 0.950 217 T HN 0.107 nan 8.240 nan 0.000 0.441 218 V N 4.064 124.021 119.914 0.072 0.000 2.531 218 V HA 0.778 4.895 4.120 -0.004 0.000 0.301 218 V C 0.326 176.456 176.094 0.061 0.000 1.034 218 V CA -0.675 61.675 62.300 0.083 0.000 0.865 218 V CB 1.705 33.586 31.823 0.096 0.000 0.995 218 V HN 1.281 nan 8.190 nan 0.000 0.424 219 T N 0.961 115.551 114.554 0.060 0.000 2.906 219 T HA 0.660 5.008 4.350 -0.004 0.000 0.295 219 T C 0.010 174.741 174.700 0.051 0.000 1.075 219 T CA -0.920 61.208 62.100 0.046 0.000 1.005 219 T CB 1.676 70.566 68.868 0.037 0.000 1.136 219 T HN 0.707 nan 8.240 nan 0.000 0.498 220 R N 0.626 121.150 120.500 0.039 0.000 3.158 220 R HA -0.133 4.205 4.340 -0.004 0.000 0.244 220 R C -0.841 175.487 176.300 0.046 0.000 0.900 220 R CA 0.635 56.758 56.100 0.038 0.000 0.618 220 R CB -1.811 28.520 30.300 0.052 0.000 1.061 220 R HN 0.773 nan 8.270 nan 0.000 0.471 221 S N 0.226 115.949 115.700 0.038 0.000 2.632 221 S HA 0.345 4.812 4.470 -0.004 0.000 0.289 221 S C 0.676 175.273 174.600 -0.006 0.000 1.115 221 S CA -0.672 57.563 58.200 0.059 0.000 0.889 221 S CB 1.758 65.018 63.200 0.099 0.000 1.116 221 S HN 0.462 nan 8.310 nan 0.000 0.486 222 M N 0.549 120.131 119.600 -0.031 0.000 2.288 222 M HA 0.181 4.658 4.480 -0.004 0.000 0.266 222 M C -1.171 174.797 176.300 -0.552 0.000 1.072 222 M CA 1.494 56.589 55.300 -0.343 0.000 1.132 222 M CB 0.153 32.428 32.600 -0.543 0.000 1.386 222 M HN 0.688 nan 8.290 nan 0.000 0.432 223 Y N -2.210 118.107 120.300 0.028 0.000 2.581 223 Y HA 0.521 5.069 4.550 -0.004 0.000 0.345 223 Y C 0.781 176.706 175.900 0.043 0.000 1.036 223 Y CA -0.873 57.258 58.100 0.052 0.000 1.042 223 Y CB 1.098 39.588 38.460 0.050 0.000 1.289 223 Y HN -0.080 nan 8.280 nan 0.000 0.471 224 G N 0.504 109.415 108.800 0.185 0.000 2.572 224 G HA2 0.279 4.237 3.960 -0.004 0.000 0.214 224 G HA3 0.279 4.237 3.960 -0.004 0.000 0.214 224 G C -0.052 174.893 174.900 0.074 0.000 1.246 224 G CA 0.890 46.049 45.100 0.099 0.000 0.835 224 G HN 0.642 nan 8.290 nan 0.000 0.551 225 V N -2.591 117.332 119.914 0.015 0.000 2.823 225 V HA 0.876 4.994 4.120 -0.004 0.000 0.312 225 V C -0.989 175.070 176.094 -0.058 0.000 1.072 225 V CA -1.371 60.896 62.300 -0.054 0.000 0.937 225 V CB 2.008 33.681 31.823 -0.249 0.000 1.013 225 V HN 0.297 nan 8.190 nan 0.000 0.430 226 R N 3.160 123.610 120.500 -0.083 0.000 2.673 226 R HA 0.758 5.096 4.340 -0.004 0.000 0.281 226 R C -1.489 174.729 176.300 -0.137 0.000 0.991 226 R CA -0.743 55.278 56.100 -0.133 0.000 0.896 226 R CB 2.625 32.774 30.300 -0.252 0.000 1.201 226 R HN 0.826 nan 8.270 nan 0.000 0.457 227 I N 3.309 123.797 120.570 -0.137 0.000 2.410 227 I HA 0.318 4.486 4.170 -0.004 0.000 0.286 227 I C -0.643 175.409 176.117 -0.110 0.000 1.009 227 I CA -0.783 60.372 61.300 -0.242 0.000 1.111 227 I CB 1.737 39.456 38.000 -0.470 0.000 1.262 227 I HN 0.422 nan 8.210 nan 0.000 0.443 228 K N 5.453 125.779 120.400 -0.123 0.000 2.376 228 K HA 0.916 5.234 4.320 -0.004 0.000 0.257 228 K C -1.136 175.484 176.600 0.032 0.000 0.939 228 K CA -0.739 55.523 56.287 -0.042 0.000 0.809 228 K CB 2.778 35.097 32.500 -0.301 0.000 1.121 228 K HN 0.533 nan 8.250 nan 0.000 0.425 229 A N 3.094 126.050 122.820 0.227 0.000 2.371 229 A HA 0.300 4.617 4.320 -0.004 0.000 0.311 229 A C -0.733 176.939 177.584 0.148 0.000 1.068 229 A CA -0.882 51.258 52.037 0.172 0.000 0.744 229 A CB 0.983 20.128 19.000 0.240 0.000 1.239 229 A HN 0.786 nan 8.150 nan 0.000 0.435 230 Q N 1.067 120.939 119.800 0.121 0.000 2.315 230 Q HA 0.025 4.362 4.340 -0.004 0.000 0.289 230 Q C 1.284 177.340 176.000 0.093 0.000 1.044 230 Q CA 0.086 55.991 55.803 0.171 0.000 0.920 230 Q CB 0.862 29.673 28.738 0.120 0.000 1.214 230 Q HN 0.787 nan 8.270 nan 0.000 0.392 231 R N 1.564 122.115 120.500 0.085 0.000 2.117 231 R HA -0.193 4.145 4.340 -0.004 0.000 0.243 231 R C 1.696 178.005 176.300 0.015 0.000 1.143 231 R CA 2.112 58.230 56.100 0.031 0.000 0.968 231 R CB -0.146 30.166 30.300 0.019 0.000 0.863 231 R HN 0.839 nan 8.270 nan 0.000 0.444 232 T N -2.314 112.255 114.554 0.025 0.000 3.129 232 T HA 0.318 4.665 4.350 -0.004 0.000 0.251 232 T C 0.618 175.324 174.700 0.009 0.000 1.117 232 T CA 0.179 62.287 62.100 0.014 0.000 1.034 232 T CB 0.173 69.051 68.868 0.017 0.000 0.968 232 T HN 0.308 nan 8.240 nan 0.000 0.526 233 A N 2.278 125.104 122.820 0.011 0.000 2.462 233 A HA 0.543 4.860 4.320 -0.004 0.000 0.243 233 A C 0.815 178.393 177.584 -0.009 0.000 1.076 233 A CA -0.161 51.876 52.037 -0.000 0.000 0.773 233 A CB -0.008 18.991 19.000 -0.002 0.000 1.010 233 A HN 0.660 nan 8.150 nan 0.000 0.493 234 T N -1.464 113.084 114.554 -0.011 0.000 2.907 234 T HA 0.584 4.931 4.350 -0.004 0.000 0.290 234 T C 0.305 175.001 174.700 -0.006 0.000 1.066 234 T CA 0.090 62.187 62.100 -0.005 0.000 1.012 234 T CB 1.336 70.206 68.868 0.004 0.000 1.184 234 T HN 1.905 nan 8.240 nan 0.000 0.522 235 S N -0.466 115.247 115.700 0.022 0.000 3.631 235 S HA -0.010 4.457 4.470 -0.004 0.000 0.366 235 S C 0.032 174.627 174.600 -0.009 0.000 0.993 235 S CA 0.552 58.792 58.200 0.067 0.000 1.167 235 S CB -1.766 61.479 63.200 0.075 0.000 0.909 235 S HN 1.699 nan 8.310 nan 0.000 0.478 236 A N 0.544 123.325 122.820 -0.064 0.000 2.532 236 A HA 0.967 5.285 4.320 -0.004 0.000 0.290 236 A C -0.082 177.464 177.584 -0.063 0.000 1.143 236 A CA 0.177 52.035 52.037 -0.297 0.000 0.728 236 A CB 1.932 20.827 19.000 -0.175 0.000 1.317 236 A HN 1.777 nan 8.150 nan 0.000 0.414 237 S N -1.330 114.347 115.700 -0.039 0.000 2.578 237 S HA 0.640 5.108 4.470 -0.004 0.000 0.272 237 S C -1.609 173.083 174.600 0.153 0.000 1.145 237 S CA -0.612 57.692 58.200 0.174 0.000 0.835 237 S CB 0.982 64.346 63.200 0.273 0.000 1.104 237 S HN 1.450 nan 8.310 nan 0.000 0.458 238 V N 2.071 122.110 119.914 0.209 0.000 2.525 238 V HA 0.862 4.980 4.120 -0.004 0.000 0.299 238 V C -0.599 175.525 176.094 0.050 0.000 1.034 238 V CA -0.213 62.108 62.300 0.035 0.000 0.863 238 V CB 1.411 33.104 31.823 -0.218 0.000 0.999 238 V HN 1.262 nan 8.190 nan 0.000 0.423 239 S N 2.086 117.781 115.700 -0.008 0.000 2.619 239 S HA 0.783 5.251 4.470 -0.004 0.000 0.280 239 S C 0.012 174.571 174.600 -0.068 0.000 1.150 239 S CA -0.186 58.013 58.200 -0.003 0.000 0.978 239 S CB 1.641 64.869 63.200 0.046 0.000 1.041 239 S HN 2.324 nan 8.310 nan 0.000 0.485 240 G N 1.224 109.963 108.800 -0.102 0.000 2.734 240 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.277 240 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.277 240 G C -0.627 174.149 174.900 -0.208 0.000 1.099 240 G CA -0.328 44.697 45.100 -0.125 0.000 1.218 240 G HN 1.412 nan 8.290 nan 0.000 0.554 241 V N 1.288 121.022 119.914 -0.299 0.000 2.487 241 V HA 0.803 4.921 4.120 -0.004 0.000 0.298 241 V C 0.358 176.148 176.094 -0.507 0.000 1.028 241 V CA -0.406 61.625 62.300 -0.449 0.000 0.860 241 V CB 2.202 33.694 31.823 -0.551 0.000 0.991 241 V HN 0.610 nan 8.190 nan 0.000 0.427 242 T N 4.611 118.843 114.554 -0.537 0.000 2.809 242 T HA 0.582 4.930 4.350 -0.004 0.000 0.284 242 T C -1.045 173.290 174.700 -0.608 0.000 0.992 242 T CA -0.285 61.542 62.100 -0.454 0.000 0.957 242 T CB 0.646 69.369 68.868 -0.241 0.000 0.942 242 T HN 0.403 nan 8.240 nan 0.000 0.439 243 Y N 2.177 122.186 120.300 -0.484 0.000 2.328 243 Y HA 0.537 5.085 4.550 -0.004 0.000 0.337 243 Y C 0.409 176.189 175.900 -0.200 0.000 1.008 243 Y CA -0.853 56.985 58.100 -0.437 0.000 1.129 243 Y CB 1.024 38.936 38.460 -0.915 0.000 1.185 243 Y HN 0.500 nan 8.280 nan 0.000 0.476 244 D N 2.263 122.686 120.400 0.038 0.000 2.855 244 D HA 0.440 5.078 4.640 -0.004 0.000 0.241 244 D C -0.232 176.102 176.300 0.057 0.000 1.277 244 D CA 0.029 54.055 54.000 0.044 0.000 0.918 244 D CB 1.546 42.342 40.800 -0.007 0.000 1.462 244 D HN 0.697 nan 8.370 nan 0.000 0.559 245 A N 3.280 126.142 122.820 0.070 0.000 2.925 245 A HA -0.207 4.111 4.320 -0.004 0.000 0.265 245 A C -0.423 177.192 177.584 0.052 0.000 1.419 245 A CA 0.379 52.446 52.037 0.049 0.000 0.807 245 A CB -2.226 16.788 19.000 0.024 0.000 1.043 245 A HN 0.579 nan 8.150 nan 0.000 0.600 246 N N 0.346 119.094 118.700 0.080 0.000 2.473 246 N HA 0.519 5.257 4.740 -0.004 0.000 0.291 246 N C -0.430 175.114 175.510 0.058 0.000 1.083 246 N CA 0.185 53.282 53.050 0.077 0.000 0.951 246 N CB 1.337 39.894 38.487 0.116 0.000 1.164 246 N HN 0.316 nan 8.380 nan 0.000 0.480 247 T N 2.318 116.900 114.554 0.046 0.000 2.791 247 T HA 0.544 4.892 4.350 -0.004 0.000 0.288 247 T C 0.157 174.878 174.700 0.035 0.000 0.999 247 T CA -0.397 61.723 62.100 0.033 0.000 0.952 247 T CB 0.488 69.370 68.868 0.024 0.000 0.938 247 T HN 0.273 nan 8.240 nan 0.000 0.444 248 I N 3.025 123.613 120.570 0.029 0.000 2.582 248 I HA 0.661 4.828 4.170 -0.004 0.000 0.292 248 I C -0.017 176.112 176.117 0.021 0.000 1.066 248 I CA -0.751 60.567 61.300 0.031 0.000 1.053 248 I CB 2.216 40.235 38.000 0.031 0.000 1.241 248 I HN 0.721 nan 8.210 nan 0.000 0.421 249 S N 2.189 117.902 115.700 0.022 0.000 2.615 249 S HA 0.745 5.213 4.470 -0.004 0.000 0.269 249 S C 0.099 174.707 174.600 0.013 0.000 1.161 249 S CA -0.185 58.023 58.200 0.014 0.000 0.817 249 S CB 1.690 64.897 63.200 0.012 0.000 1.131 249 S HN 1.397 nan 8.310 nan 0.000 0.467 250 G N 0.385 109.188 108.800 0.005 0.000 2.246 250 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.273 250 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.273 250 G C -0.265 174.630 174.900 -0.008 0.000 1.055 250 G CA 0.157 45.258 45.100 0.001 0.000 0.851 250 G HN 0.804 nan 8.290 nan 0.000 0.500 251 I N 0.327 120.887 120.570 -0.017 0.000 2.342 251 I HA 0.517 4.685 4.170 -0.004 0.000 0.291 251 I C 1.389 177.460 176.117 -0.076 0.000 1.010 251 I CA -0.033 61.246 61.300 -0.036 0.000 1.308 251 I CB 0.937 38.928 38.000 -0.014 0.000 1.400 251 I HN 0.200 nan 8.210 nan 0.000 0.488 252 A N 6.699 129.446 122.820 -0.121 0.000 1.984 252 A HA 0.042 4.359 4.320 -0.004 0.000 0.214 252 A C 1.800 179.256 177.584 -0.213 0.000 1.173 252 A CA 0.908 52.855 52.037 -0.149 0.000 0.673 252 A CB 0.181 19.093 19.000 -0.147 0.000 0.830 252 A HN 0.745 nan 8.150 nan 0.000 0.453 253 K N -2.725 117.495 120.400 -0.299 0.000 2.363 253 K HA 0.302 4.619 4.320 -0.004 0.000 0.215 253 K C -0.829 175.520 176.600 -0.418 0.000 1.179 253 K CA 0.306 56.359 56.287 -0.390 0.000 0.856 253 K CB 0.409 32.626 32.500 -0.473 0.000 1.371 253 K HN 0.330 nan 8.250 nan 0.000 0.455 254 Y N -0.180 120.049 120.300 -0.118 0.000 2.421 254 Y HA 0.258 4.806 4.550 -0.004 0.000 0.339 254 Y C 0.994 176.922 175.900 0.047 0.000 0.996 254 Y CA -0.870 57.253 58.100 0.039 0.000 1.046 254 Y CB 2.126 40.696 38.460 0.183 0.000 1.226 254 Y HN 0.201 nan 8.280 nan 0.000 0.445 255 G N 1.607 110.503 108.800 0.159 0.000 2.433 255 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.216 255 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.216 255 G C -0.063 174.879 174.900 0.070 0.000 1.186 255 G CA 0.847 45.995 45.100 0.081 0.000 0.779 255 G HN 0.340 nan 8.290 nan 0.000 0.543 256 V N 0.333 120.295 119.914 0.080 0.000 2.577 256 V HA 0.577 4.695 4.120 -0.004 0.000 0.303 256 V C -1.267 174.878 176.094 0.085 0.000 1.042 256 V CA -0.727 61.584 62.300 0.019 0.000 0.872 256 V CB 1.970 33.717 31.823 -0.127 0.000 0.998 256 V HN 0.228 nan 8.190 nan 0.000 0.423 257 L N 6.682 127.912 121.223 0.011 0.000 2.406 257 L HA 0.675 5.013 4.340 -0.004 0.000 0.270 257 L C -1.005 175.845 176.870 -0.033 0.000 0.982 257 L CA 0.106 54.871 54.840 -0.124 0.000 0.843 257 L CB 1.337 43.162 42.059 -0.390 0.000 1.225 257 L HN 0.594 nan 8.230 nan 0.000 0.412 258 I N 4.137 124.761 120.570 0.091 0.000 2.354 258 I HA 0.552 4.720 4.170 -0.004 0.000 0.286 258 I C -0.328 175.954 176.117 0.275 0.000 1.007 258 I CA -0.230 61.209 61.300 0.233 0.000 1.167 258 I CB 1.656 39.897 38.000 0.402 0.000 1.320 258 I HN 0.658 nan 8.210 nan 0.000 0.458 259 S N 4.742 120.627 115.700 0.309 0.000 2.546 259 S HA 0.352 4.820 4.470 -0.004 0.000 0.272 259 S C -0.394 174.335 174.600 0.216 0.000 1.140 259 S CA -0.529 57.790 58.200 0.199 0.000 0.920 259 S CB 1.732 64.980 63.200 0.080 0.000 1.083 259 S HN 0.657 nan 8.310 nan 0.000 0.476 260 Q N 2.172 122.000 119.800 0.046 0.000 2.201 260 Q HA 0.306 4.644 4.340 -0.004 0.000 0.217 260 Q C 0.384 176.393 176.000 0.015 0.000 0.860 260 Q CA -0.136 55.641 55.803 -0.043 0.000 0.984 260 Q CB 0.589 29.172 28.738 -0.259 0.000 1.095 260 Q HN 0.580 nan 8.270 nan 0.000 0.477 261 S N -0.406 115.329 115.700 0.058 0.000 2.540 261 S HA 0.069 4.536 4.470 -0.004 0.000 0.218 261 S C -0.134 174.506 174.600 0.066 0.000 0.977 261 S CA -0.458 57.767 58.200 0.043 0.000 0.918 261 S CB 0.084 63.297 63.200 0.021 0.000 0.806 261 S HN 0.429 nan 8.310 nan 0.000 0.496 262 Y N 4.678 124.979 120.300 0.002 0.000 2.702 262 Y HA 0.057 4.605 4.550 -0.004 0.000 0.336 262 Y C -1.550 174.353 175.900 0.004 0.000 1.235 262 Y CA -1.212 56.889 58.100 0.001 0.000 1.492 262 Y CB 0.726 39.187 38.460 0.002 0.000 1.308 262 Y HN 0.074 nan 8.280 nan 0.000 0.589 263 P HA -0.031 nan 4.420 nan 0.000 0.241 263 P C -0.586 176.378 177.300 -0.560 0.000 1.191 263 P CA 0.621 62.999 63.100 -1.202 0.000 0.771 263 P CB 0.327 31.584 31.700 -0.739 0.000 0.929 264 D N 0.757 121.013 120.400 -0.239 0.000 2.339 264 D HA 0.009 4.647 4.640 -0.004 0.000 0.245 264 D C 0.954 177.232 176.300 -0.037 0.000 1.115 264 D CA 0.001 53.940 54.000 -0.101 0.000 0.917 264 D CB 1.038 41.808 40.800 -0.050 0.000 1.192 264 D HN -0.075 nan 8.370 nan 0.000 0.428 265 D N -0.326 120.082 120.400 0.014 0.000 2.123 265 D HA -0.052 4.586 4.640 -0.004 0.000 0.200 265 D C 0.899 177.208 176.300 0.015 0.000 0.976 265 D CA 1.108 55.122 54.000 0.023 0.000 0.831 265 D CB 0.334 41.194 40.800 0.100 0.000 0.974 265 D HN 0.331 nan 8.370 nan 0.000 0.469 266 V N -4.998 114.935 119.914 0.032 0.000 3.182 266 V HA 0.868 4.986 4.120 -0.004 0.000 0.308 266 V C -0.231 175.875 176.094 0.019 0.000 1.240 266 V CA -0.453 61.865 62.300 0.030 0.000 1.063 266 V CB 1.653 33.506 31.823 0.050 0.000 1.076 266 V HN 0.312 nan 8.190 nan 0.000 0.446 267 G N 1.083 109.891 108.800 0.014 0.000 3.225 267 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.686 267 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.686 267 G C -0.072 174.827 174.900 -0.002 0.000 1.105 267 G CA 0.090 45.194 45.100 0.006 0.000 0.831 267 G HN 2.385 nan 8.290 nan 0.000 0.578 268 N N 0.846 119.542 118.700 -0.006 0.000 2.686 268 N HA -0.143 4.594 4.740 -0.004 0.000 0.261 268 N C -1.506 173.994 175.510 -0.016 0.000 1.001 268 N CA 0.621 53.664 53.050 -0.011 0.000 0.764 268 N CB -0.233 38.249 38.487 -0.010 0.000 0.898 268 N HN 0.607 nan 8.380 nan 0.000 0.544 269 P HA 0.117 nan 4.420 nan 0.000 0.269 269 P C 0.627 177.900 177.300 -0.046 0.000 1.209 269 P CA 0.083 63.163 63.100 -0.033 0.000 0.776 269 P CB 0.609 32.282 31.700 -0.044 0.000 0.876 270 G N 0.901 109.671 108.800 -0.051 0.000 2.606 270 G HA2 0.335 4.293 3.960 -0.004 0.000 0.252 270 G HA3 0.335 4.293 3.960 -0.004 0.000 0.252 270 G C 0.843 175.691 174.900 -0.087 0.000 1.206 270 G CA -0.104 44.963 45.100 -0.055 0.000 0.861 270 G HN 0.582 nan 8.290 nan 0.000 0.561 271 T N -2.910 111.604 114.554 -0.067 0.000 3.040 271 T HA 0.246 4.594 4.350 -0.004 0.000 0.266 271 T C 1.651 176.317 174.700 -0.057 0.000 1.005 271 T CA 0.752 62.810 62.100 -0.070 0.000 0.906 271 T CB 0.785 69.625 68.868 -0.047 0.000 1.082 271 T HN 0.643 nan 8.240 nan 0.000 0.531 272 G N 0.665 109.436 108.800 -0.048 0.000 3.088 272 G HA2 0.521 4.479 3.960 -0.004 0.000 0.217 272 G HA3 0.521 4.479 3.960 -0.004 0.000 0.217 272 G C 0.632 175.519 174.900 -0.021 0.000 1.159 272 G CA 0.078 45.164 45.100 -0.024 0.000 0.760 272 G HN 0.717 nan 8.290 nan 0.000 0.550 273 A N 1.491 124.280 122.820 -0.052 0.000 3.248 273 A HA 0.637 4.955 4.320 -0.004 0.000 0.315 273 A C -2.585 174.977 177.584 -0.036 0.000 0.974 273 A CA -1.155 50.872 52.037 -0.017 0.000 0.939 273 A CB 0.805 19.810 19.000 0.008 0.000 1.061 273 A HN 0.106 nan 8.150 nan 0.000 0.481 274 P HA 0.139 nan 4.420 nan 0.000 0.266 274 P C -0.857 176.607 177.300 0.274 0.000 1.195 274 P CA 0.536 63.659 63.100 0.038 0.000 0.768 274 P CB 0.357 32.106 31.700 0.081 0.000 0.838 275 F N 1.252 121.298 119.950 0.159 0.000 2.436 275 F HA 0.441 4.966 4.527 -0.003 0.000 0.340 275 F C 1.028 177.019 175.800 0.319 0.000 1.113 275 F CA -1.072 57.052 58.000 0.207 0.000 1.022 275 F CB 1.209 40.380 39.000 0.286 0.000 1.128 275 F HN 0.268 nan 8.300 nan 0.000 0.466 276 S N 0.406 116.349 115.700 0.404 0.000 2.564 276 S HA 0.521 4.989 4.470 -0.004 0.000 0.274 276 S C -0.928 173.754 174.600 0.137 0.000 1.124 276 S CA -0.946 57.488 58.200 0.389 0.000 0.869 276 S CB 2.040 65.398 63.200 0.264 0.000 1.105 276 S HN 0.675 nan 8.310 nan 0.000 0.472 277 D N 0.130 120.639 120.400 0.181 0.000 2.828 277 D HA -0.143 4.495 4.640 -0.004 0.000 0.241 277 D C -0.981 175.124 176.300 -0.325 0.000 1.142 277 D CA 0.541 54.522 54.000 -0.033 0.000 0.755 277 D CB -1.270 39.546 40.800 0.026 0.000 1.014 277 D HN 0.597 nan 8.370 nan 0.000 0.420 278 V N 2.359 121.769 119.914 -0.840 0.000 2.357 278 V HA 0.546 4.663 4.120 -0.004 0.000 0.284 278 V C 0.424 176.406 176.094 -0.185 0.000 1.018 278 V CA -0.780 61.095 62.300 -0.708 0.000 0.841 278 V CB 1.737 32.887 31.823 -1.121 0.000 0.991 278 V HN 0.310 nan 8.190 nan 0.000 0.437 279 N N 3.184 121.811 118.700 -0.121 0.000 2.292 279 N HA 0.646 5.384 4.740 -0.004 0.000 0.303 279 N C -1.258 174.161 175.510 -0.151 0.000 1.140 279 N CA -0.520 52.592 53.050 0.103 0.000 0.788 279 N CB 2.054 40.583 38.487 0.070 0.000 1.361 279 N HN 0.429 nan 8.380 nan 0.000 0.489 280 F N 0.539 120.483 119.950 -0.010 0.000 2.434 280 F HA 0.386 4.911 4.527 -0.004 0.000 0.367 280 F C 0.560 176.393 175.800 0.054 0.000 1.093 280 F CA -0.494 57.473 58.000 -0.055 0.000 1.085 280 F CB 0.925 39.780 39.000 -0.242 0.000 1.322 280 F HN 0.317 nan 8.300 nan 0.000 0.452 281 T N -1.053 113.596 114.554 0.157 0.000 2.838 281 T HA 0.908 5.256 4.350 -0.004 0.000 0.292 281 T C 0.322 175.072 174.700 0.082 0.000 1.113 281 T CA -0.334 61.841 62.100 0.125 0.000 1.008 281 T CB 1.623 70.550 68.868 0.099 0.000 1.259 281 T HN 1.045 nan 8.240 nan 0.000 0.520 282 G N 0.238 109.079 108.800 0.067 0.000 2.509 282 G HA2 0.200 4.158 3.960 -0.004 0.000 0.256 282 G HA3 0.200 4.158 3.960 -0.004 0.000 0.256 282 G C 0.369 175.300 174.900 0.052 0.000 1.152 282 G CA 0.169 45.296 45.100 0.045 0.000 0.951 282 G HN 1.719 nan 8.290 nan 0.000 0.559 283 G N 0.500 109.326 108.800 0.044 0.000 2.527 283 G HA2 0.634 4.592 3.960 -0.004 0.000 0.248 283 G HA3 0.634 4.592 3.960 -0.004 0.000 0.248 283 G C 0.693 175.631 174.900 0.064 0.000 1.231 283 G CA 1.001 46.127 45.100 0.044 0.000 0.838 283 G HN 2.063 nan 8.290 nan 0.000 0.570 284 A N 1.241 124.095 122.820 0.057 0.000 2.546 284 A HA 0.447 4.764 4.320 -0.004 0.000 0.243 284 A C 0.804 178.430 177.584 0.070 0.000 1.063 284 A CA 0.391 52.466 52.037 0.063 0.000 0.757 284 A CB 0.022 19.049 19.000 0.045 0.000 0.991 284 A HN 0.601 nan 8.150 nan 0.000 0.503 285 T N 3.330 117.938 114.554 0.090 0.000 2.753 285 T HA 0.462 4.810 4.350 -0.004 0.000 0.297 285 T C -0.041 174.669 174.700 0.016 0.000 0.981 285 T CA 0.093 62.244 62.100 0.086 0.000 0.956 285 T CB 0.524 69.511 68.868 0.197 0.000 0.936 285 T HN 0.648 nan 8.240 nan 0.000 0.463 286 T N 4.908 119.471 114.554 0.016 0.000 2.797 286 T HA 0.632 4.979 4.350 -0.004 0.000 0.279 286 T C -0.161 174.536 174.700 -0.006 0.000 0.991 286 T CA -0.526 61.574 62.100 0.000 0.000 0.979 286 T CB 0.621 69.495 68.868 0.011 0.000 0.943 286 T HN 0.431 nan 8.240 nan 0.000 0.444 287 I N 3.128 123.686 120.570 -0.020 0.000 2.478 287 I HA 0.400 4.567 4.170 -0.004 0.000 0.287 287 I C -0.298 175.815 176.117 -0.007 0.000 1.042 287 I CA -0.917 60.372 61.300 -0.018 0.000 1.067 287 I CB 2.027 39.998 38.000 -0.048 0.000 1.233 287 I HN 0.318 nan 8.210 nan 0.000 0.431 288 K N 5.921 126.321 120.400 -0.000 0.000 2.235 288 K HA 0.637 4.955 4.320 -0.004 0.000 0.266 288 K C -0.617 175.981 176.600 -0.004 0.000 0.980 288 K CA -0.661 55.626 56.287 0.000 0.000 0.849 288 K CB 2.684 35.185 32.500 0.002 0.000 1.098 288 K HN 0.489 nan 8.250 nan 0.000 0.445 289 V N -0.111 119.798 119.914 -0.008 0.000 2.881 289 V HA 0.481 4.598 4.120 -0.004 0.000 0.316 289 V C -0.195 175.883 176.094 -0.027 0.000 1.070 289 V CA -1.089 61.199 62.300 -0.020 0.000 0.976 289 V CB 1.633 33.441 31.823 -0.024 0.000 1.038 289 V HN 0.570 nan 8.190 nan 0.000 0.446 290 N N 2.424 121.099 118.700 -0.040 0.000 2.354 290 N HA 0.245 4.982 4.740 -0.004 0.000 0.246 290 N C 0.857 176.340 175.510 -0.045 0.000 1.285 290 N CA -0.236 52.790 53.050 -0.041 0.000 0.925 290 N CB 0.082 38.539 38.487 -0.050 0.000 1.174 290 N HN 0.798 nan 8.380 nan 0.000 0.478 291 N N 0.421 119.098 118.700 -0.038 0.000 2.166 291 N HA -0.103 4.635 4.740 -0.004 0.000 0.186 291 N C 0.908 176.390 175.510 -0.048 0.000 1.019 291 N CA 1.120 54.149 53.050 -0.036 0.000 0.856 291 N CB -0.248 38.222 38.487 -0.029 0.000 0.993 291 N HN 0.629 nan 8.380 nan 0.000 0.426 292 A N -0.516 122.267 122.820 -0.061 0.000 2.275 292 A HA 0.538 4.856 4.320 -0.004 0.000 0.212 292 A C 0.946 178.462 177.584 -0.113 0.000 1.201 292 A CA 0.058 52.049 52.037 -0.076 0.000 0.843 292 A CB -0.163 18.793 19.000 -0.074 0.000 0.873 292 A HN 0.265 nan 8.150 nan 0.000 0.492 293 A N -0.479 122.270 122.820 -0.118 0.000 2.287 293 A HA 0.585 4.903 4.320 -0.004 0.000 0.273 293 A C 0.341 177.824 177.584 -0.168 0.000 1.091 293 A CA -0.025 51.908 52.037 -0.174 0.000 0.817 293 A CB 0.092 19.009 19.000 -0.138 0.000 1.069 293 A HN 0.195 nan 8.150 nan 0.000 0.492 294 T N 0.891 115.289 114.554 -0.260 0.000 2.829 294 T HA 0.339 4.686 4.350 -0.004 0.000 0.282 294 T C 1.335 176.026 174.700 -0.016 0.000 0.990 294 T CA -0.442 61.563 62.100 -0.158 0.000 1.028 294 T CB 1.260 69.955 68.868 -0.288 0.000 0.951 294 T HN 0.660 nan 8.240 nan 0.000 0.460 295 R N 1.491 122.023 120.500 0.053 0.000 2.070 295 R HA 0.135 4.473 4.340 -0.004 0.000 0.227 295 R C 0.098 176.477 176.300 0.133 0.000 1.147 295 R CA 0.881 57.033 56.100 0.085 0.000 0.924 295 R CB -0.010 30.351 30.300 0.100 0.000 0.827 295 R HN 0.342 nan 8.270 nan 0.000 0.431 296 V N 0.727 120.743 119.914 0.171 0.000 2.686 296 V HA 0.267 4.385 4.120 -0.004 0.000 0.306 296 V C -0.730 175.497 176.094 0.222 0.000 1.065 296 V CA -0.637 61.762 62.300 0.165 0.000 0.894 296 V CB 2.144 34.000 31.823 0.055 0.000 1.004 296 V HN 0.235 nan 8.190 nan 0.000 0.424 297 T N 3.857 118.544 114.554 0.222 0.000 2.848 297 T HA 0.641 4.988 4.350 -0.004 0.000 0.285 297 T C -0.798 173.980 174.700 0.130 0.000 0.995 297 T CA -0.405 61.794 62.100 0.164 0.000 0.970 297 T CB 1.822 70.788 68.868 0.164 0.000 0.976 297 T HN 0.353 nan 8.240 nan 0.000 0.441 298 V N 3.261 123.258 119.914 0.139 0.000 2.444 298 V HA 0.548 4.665 4.120 -0.004 0.000 0.294 298 V C -0.303 175.847 176.094 0.093 0.000 1.022 298 V CA -0.713 61.688 62.300 0.168 0.000 0.850 298 V CB 1.590 33.516 31.823 0.172 0.000 0.992 298 V HN 0.863 nan 8.190 nan 0.000 0.426 299 E N 3.677 123.935 120.200 0.095 0.000 2.437 299 E HA 0.446 4.793 4.350 -0.004 0.000 0.238 299 E C -1.235 175.378 176.600 0.022 0.000 0.969 299 E CA -0.126 56.300 56.400 0.043 0.000 0.759 299 E CB 0.868 30.587 29.700 0.032 0.000 1.283 299 E HN 0.690 nan 8.360 nan 0.000 0.416 300 C N 2.845 122.136 119.300 -0.015 0.000 2.329 300 C HA 0.648 5.106 4.460 -0.004 0.000 0.329 300 C C 1.565 176.500 174.990 -0.092 0.000 1.275 300 C CA -0.294 58.679 59.018 -0.075 0.000 1.726 300 C CB 0.897 28.587 27.740 -0.083 0.000 2.291 300 C HN 0.967 nan 8.230 nan 0.000 0.514 301 G N 1.613 110.340 108.800 -0.122 0.000 2.662 301 G HA2 0.040 3.997 3.960 -0.004 0.000 0.212 301 G HA3 0.040 3.997 3.960 -0.004 0.000 0.212 301 G C 0.310 175.147 174.900 -0.104 0.000 1.141 301 G CA 0.437 45.478 45.100 -0.099 0.000 0.797 301 G HN 0.659 nan 8.290 nan 0.000 0.531 302 N N -0.599 118.018 118.700 -0.138 0.000 2.747 302 N HA 0.288 5.026 4.740 -0.004 0.000 0.262 302 N C -1.750 173.710 175.510 -0.084 0.000 1.261 302 N CA -0.448 52.543 53.050 -0.099 0.000 0.809 302 N CB 0.483 38.921 38.487 -0.082 0.000 1.450 302 N HN -0.068 nan 8.380 nan 0.000 0.560 303 C N 0.946 120.220 119.300 -0.043 0.000 2.797 303 C HA 0.864 5.322 4.460 -0.004 0.000 0.306 303 C C -0.272 174.727 174.990 0.014 0.000 1.207 303 C CA -0.404 58.653 59.018 0.066 0.000 1.507 303 C CB 1.537 29.289 27.740 0.019 0.000 2.028 303 C HN 0.688 nan 8.230 nan 0.000 0.475 304 S N 0.195 115.989 115.700 0.157 0.000 2.588 304 S HA 0.975 5.443 4.470 -0.004 0.000 0.275 304 S C -0.197 174.556 174.600 0.255 0.000 1.130 304 S CA 0.383 58.646 58.200 0.106 0.000 0.855 304 S CB 1.950 65.219 63.200 0.115 0.000 1.116 304 S HN 1.865 nan 8.310 nan 0.000 0.472 305 G N 1.991 110.876 108.800 0.141 0.000 2.525 305 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.685 305 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.685 305 G C -1.748 173.269 174.900 0.196 0.000 1.290 305 G CA -1.069 44.175 45.100 0.241 0.000 0.915 305 G HN 0.586 nan 8.290 nan 0.000 0.548 306 N N 0.511 119.366 118.700 0.259 0.000 2.589 306 N HA 0.285 5.023 4.740 -0.004 0.000 0.232 306 N C -0.781 174.965 175.510 0.392 0.000 1.015 306 N CA -0.188 52.991 53.050 0.214 0.000 0.931 306 N CB 0.507 39.078 38.487 0.140 0.000 1.150 306 N HN 0.419 nan 8.380 nan 0.000 0.512 307 W N 1.582 122.903 121.300 0.034 0.000 2.481 307 W HA 0.195 4.855 4.660 -0.001 0.000 0.320 307 W C 0.914 177.528 176.519 0.159 0.000 1.209 307 W CA -0.921 56.486 57.345 0.103 0.000 1.400 307 W CB -0.468 28.944 29.460 -0.081 0.000 1.361 307 W HN 0.247 nan 8.180 nan 0.000 0.456 308 N N 2.811 121.805 118.700 0.491 0.000 2.415 308 N HA 0.021 4.759 4.740 -0.004 0.000 0.246 308 N C -0.448 175.482 175.510 0.700 0.000 1.078 308 N CA -0.237 53.075 53.050 0.436 0.000 0.942 308 N CB 0.370 39.028 38.487 0.285 0.000 1.140 308 N HN 0.332 nan 8.380 nan 0.000 0.501 309 W N 2.381 123.870 121.300 0.316 0.000 3.015 309 W HA 0.325 4.984 4.660 -0.002 0.000 0.429 309 W C 1.478 178.158 176.519 0.269 0.000 0.976 309 W CA -0.648 56.913 57.345 0.360 0.000 2.086 309 W CB -0.767 28.902 29.460 0.348 0.000 1.125 309 W HN 0.466 nan 8.180 nan 0.000 0.721 310 S N 0.302 116.239 115.700 0.395 0.000 2.399 310 S HA -0.163 4.304 4.470 -0.004 0.000 0.231 310 S C 1.725 176.446 174.600 0.202 0.000 1.022 310 S CA 1.221 59.572 58.200 0.252 0.000 0.983 310 S CB 0.076 63.388 63.200 0.187 0.000 0.803 310 S HN 0.265 nan 8.310 nan 0.000 0.480 311 Q N 0.253 120.180 119.800 0.211 0.000 2.280 311 Q HA 0.279 4.617 4.340 -0.004 0.000 0.201 311 Q C -0.263 175.804 176.000 0.112 0.000 0.890 311 Q CA -0.075 55.818 55.803 0.150 0.000 0.947 311 Q CB -0.025 28.801 28.738 0.146 0.000 1.081 311 Q HN 0.363 nan 8.270 nan 0.000 0.502 312 L N 0.973 122.244 121.223 0.079 0.000 2.305 312 L HA 0.322 4.659 4.340 -0.004 0.000 0.281 312 L C -0.642 176.247 176.870 0.031 0.000 1.085 312 L CA 0.500 55.272 54.840 -0.114 0.000 0.813 312 L CB 1.514 43.245 42.059 -0.547 0.000 1.157 312 L HN -0.174 nan 8.230 nan 0.000 0.436 313 T N 4.773 119.324 114.554 -0.006 0.000 2.840 313 T HA 0.614 4.962 4.350 -0.004 0.000 0.287 313 T C -0.973 173.735 174.700 0.013 0.000 0.991 313 T CA -0.414 61.707 62.100 0.035 0.000 0.964 313 T CB 1.350 70.232 68.868 0.023 0.000 0.954 313 T HN 0.340 nan 8.240 nan 0.000 0.438 314 V N 3.883 123.833 119.914 0.060 0.000 2.487 314 V HA 0.801 4.918 4.120 -0.004 0.000 0.298 314 V C 0.267 176.390 176.094 0.049 0.000 1.028 314 V CA -0.831 61.492 62.300 0.038 0.000 0.860 314 V CB 1.800 33.649 31.823 0.044 0.000 0.991 314 V HN 1.083 nan 8.190 nan 0.000 0.427 315 T N 0.461 115.030 114.554 0.025 0.000 2.901 315 T HA 0.942 5.290 4.350 -0.004 0.000 0.293 315 T C 0.032 174.738 174.700 0.011 0.000 1.084 315 T CA -0.148 61.963 62.100 0.019 0.000 1.008 315 T CB 1.851 70.726 68.868 0.011 0.000 1.170 315 T HN 2.102 nan 8.240 nan 0.000 0.509 316 G N -0.721 108.083 108.800 0.007 0.000 2.712 316 G HA2 0.419 4.376 3.960 -0.004 0.000 0.683 316 G HA3 0.419 4.376 3.960 -0.004 0.000 0.683 316 G C 0.474 175.371 174.900 -0.005 0.000 1.320 316 G CA 0.202 45.301 45.100 -0.002 0.000 0.847 316 G HN 2.602 nan 8.290 nan 0.000 0.553 317 G N -0.151 108.639 108.800 -0.016 0.000 2.574 317 G HA2 0.219 4.177 3.960 -0.004 0.000 0.282 317 G HA3 0.219 4.177 3.960 -0.004 0.000 0.282 317 G C 0.292 175.183 174.900 -0.016 0.000 1.257 317 G CA 1.796 46.880 45.100 -0.027 0.000 0.956 317 G HN 2.342 nan 8.290 nan 0.000 0.560 318 K N -0.669 119.720 120.400 -0.018 0.000 2.400 318 K HA 0.830 5.147 4.320 -0.004 0.000 0.246 318 K C 0.061 176.673 176.600 0.020 0.000 0.995 318 K CA -0.343 55.943 56.287 -0.003 0.000 0.840 318 K CB 1.977 34.469 32.500 -0.014 0.000 1.293 318 K HN 1.666 nan 8.250 nan 0.000 0.445 319 A N 1.075 123.917 122.820 0.037 0.000 2.462 319 A HA 0.448 4.766 4.320 -0.004 0.000 0.243 319 A C 0.495 178.126 177.584 0.080 0.000 1.076 319 A CA 0.388 52.466 52.037 0.069 0.000 0.773 319 A CB -0.008 19.029 19.000 0.063 0.000 1.010 319 A HN 0.849 nan 8.150 nan 0.000 0.493 320 G N -0.032 108.842 108.800 0.123 0.000 2.695 320 G HA2 0.588 4.546 3.960 -0.004 0.000 0.213 320 G HA3 0.588 4.546 3.960 -0.004 0.000 0.213 320 G C 0.042 175.021 174.900 0.130 0.000 1.406 320 G CA 0.353 45.545 45.100 0.154 0.000 1.049 320 G HN 1.330 nan 8.290 nan 0.000 0.573 321 T N -2.142 112.493 114.554 0.136 0.000 2.893 321 T HA 0.649 4.997 4.350 -0.004 0.000 0.291 321 T C -0.843 173.909 174.700 0.086 0.000 1.028 321 T CA -0.707 61.450 62.100 0.095 0.000 0.995 321 T CB 1.986 70.900 68.868 0.077 0.000 1.051 321 T HN 0.237 nan 8.240 nan 0.000 0.470 322 I N 2.260 122.863 120.570 0.054 0.000 2.410 322 I HA 0.413 4.581 4.170 -0.004 0.000 0.286 322 I C -0.179 175.927 176.117 -0.018 0.000 1.009 322 I CA -0.771 60.541 61.300 0.020 0.000 1.111 322 I CB 1.512 39.517 38.000 0.007 0.000 1.262 322 I HN 0.762 nan 8.210 nan 0.000 0.443 323 K N 3.972 124.354 120.400 -0.030 0.000 2.579 323 K HA 0.241 4.558 4.320 -0.004 0.000 0.225 323 K C 0.534 177.076 176.600 -0.097 0.000 0.992 323 K CA -0.125 56.129 56.287 -0.054 0.000 1.018 323 K CB 1.416 33.900 32.500 -0.028 0.000 1.249 323 K HN 0.620 nan 8.250 nan 0.000 0.489 324 S N 0.658 116.256 115.700 -0.169 0.000 2.557 324 S HA 0.006 4.474 4.470 -0.004 0.000 0.223 324 S C 0.641 175.069 174.600 -0.287 0.000 0.969 324 S CA 0.286 58.307 58.200 -0.299 0.000 0.927 324 S CB -0.207 62.706 63.200 -0.478 0.000 0.806 324 S HN 0.748 nan 8.310 nan 0.000 0.489 325 D N 2.430 122.721 120.400 -0.181 0.000 3.685 325 D HA -0.295 4.342 4.640 -0.004 0.000 0.152 325 D C 0.600 176.802 176.300 -0.163 0.000 0.966 325 D CA 2.152 56.065 54.000 -0.146 0.000 1.085 325 D CB -1.144 39.582 40.800 -0.124 0.000 0.521 325 D HN 0.330 nan 8.370 nan 0.000 0.543 326 K N -0.018 120.292 120.400 -0.150 0.000 2.418 326 K HA 0.424 4.741 4.320 -0.004 0.000 0.195 326 K C 0.430 176.911 176.600 -0.199 0.000 1.035 326 K CA 0.568 56.776 56.287 -0.133 0.000 1.003 326 K CB 0.140 32.594 32.500 -0.077 0.000 0.793 326 K HN 0.355 nan 8.250 nan 0.000 0.494 327 A N 1.997 124.610 122.820 -0.345 0.000 2.407 327 A HA 0.145 4.462 4.320 -0.004 0.000 0.248 327 A C -0.492 176.787 177.584 -0.507 0.000 1.082 327 A CA -0.019 51.675 52.037 -0.573 0.000 0.785 327 A CB 0.255 18.458 19.000 -1.329 0.000 1.020 327 A HN 0.102 nan 8.150 nan 0.000 0.489 328 K N 2.066 122.231 120.400 -0.391 0.000 2.339 328 K HA 0.476 4.794 4.320 -0.004 0.000 0.264 328 K C -1.206 175.242 176.600 -0.254 0.000 0.986 328 K CA 0.047 56.180 56.287 -0.257 0.000 0.866 328 K CB 1.479 33.907 32.500 -0.120 0.000 1.103 328 K HN 0.621 nan 8.250 nan 0.000 0.441 329 I N 2.641 123.033 120.570 -0.298 0.000 2.315 329 I HA 0.159 4.326 4.170 -0.004 0.000 0.291 329 I C 0.043 176.104 176.117 -0.094 0.000 1.006 329 I CA -0.317 60.804 61.300 -0.297 0.000 1.265 329 I CB 1.529 39.180 38.000 -0.581 0.000 1.387 329 I HN 0.464 nan 8.210 nan 0.000 0.475 330 T N 4.462 119.034 114.554 0.029 0.000 2.855 330 T HA 0.662 5.009 4.350 -0.004 0.000 0.281 330 T C 0.305 175.133 174.700 0.214 0.000 1.007 330 T CA 0.124 62.286 62.100 0.104 0.000 1.009 330 T CB 1.774 70.714 68.868 0.119 0.000 0.983 330 T HN 1.049 nan 8.240 nan 0.000 0.455 331 G N 1.351 110.239 108.800 0.146 0.000 2.750 331 G HA2 0.338 4.296 3.960 -0.004 0.000 0.228 331 G HA3 0.338 4.296 3.960 -0.004 0.000 0.228 331 G C 0.268 175.281 174.900 0.188 0.000 1.367 331 G CA -0.304 44.879 45.100 0.139 0.000 0.871 331 G HN 1.977 nan 8.290 nan 0.000 0.560 332 G N -1.635 107.250 108.800 0.141 0.000 2.756 332 G HA2 0.384 4.341 3.960 -0.004 0.000 0.678 332 G HA3 0.384 4.341 3.960 -0.004 0.000 0.678 332 G C -0.302 174.495 174.900 -0.172 0.000 1.349 332 G CA 0.940 46.129 45.100 0.148 0.000 0.847 332 G HN 1.898 nan 8.290 nan 0.000 0.548 333 Q N 0.150 119.866 119.800 -0.140 0.000 2.303 333 Q HA 0.659 4.997 4.340 -0.004 0.000 0.267 333 Q C -0.063 175.867 176.000 -0.116 0.000 1.011 333 Q CA -0.603 55.064 55.803 -0.226 0.000 0.740 333 Q CB 0.939 29.636 28.738 -0.069 0.000 1.250 333 Q HN 1.448 nan 8.270 nan 0.000 0.458 334 Y N 1.215 121.534 120.300 0.031 0.000 2.841 334 Y HA 0.263 4.810 4.550 -0.005 0.000 0.316 334 Y C -0.619 175.306 175.900 0.042 0.000 0.914 334 Y CA -0.541 57.578 58.100 0.031 0.000 1.052 334 Y CB -0.098 38.389 38.460 0.046 0.000 1.439 334 Y HN 0.331 nan 8.280 nan 0.000 0.574 335 L N 0.000 121.222 121.223 -0.002 0.000 2.949 335 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 335 L CA 0.000 54.883 54.840 0.071 0.000 0.813 335 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502