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 3lg6_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMTTPNFELY GYFRSSCSGR LRIAFHLKSI PYTRHPVNLL XXXXXXXXXX DATA SEQUENCE XXXXXNTVPL LVVSNINNTV SPSSASFSIG QSLAALEYLE EALPTNARPL DATA SEQUENCE LPPISNPVAR AHVRTICNII ACDVQPVTNL KIQKKVKALD GDPTVWSRDL DATA SEQUENCE ATQGFGAVEK LLELSAGRFC VGDEITLADV CLVPAVWAAE RVGMDLARFP DATA SEQUENCE ITKRVFEEML KEEAVQKAHW QKQEDTPEDL RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.607 174.600 0.012 0.000 1.055 0 S CA 0.000 58.205 58.200 0.009 0.000 1.107 0 S CB 0.000 63.205 63.200 0.008 0.000 0.593 1 M N 2.430 122.037 119.600 0.012 0.000 2.347 1 M HA 0.181 4.650 4.480 -0.017 0.000 0.302 1 M C 0.254 176.565 176.300 0.017 0.000 1.051 1 M CA -0.025 55.284 55.300 0.015 0.000 0.988 1 M CB 0.792 33.399 32.600 0.012 0.000 1.475 1 M HN 0.601 nan 8.290 nan 0.000 0.530 2 T N 2.108 116.672 114.554 0.018 0.000 2.831 2 T HA 0.055 4.395 4.350 -0.017 0.000 0.291 2 T C 0.261 174.979 174.700 0.030 0.000 0.981 2 T CA 0.759 62.871 62.100 0.020 0.000 1.174 2 T CB 0.039 68.919 68.868 0.020 0.000 0.929 2 T HN 0.160 nan 8.240 nan 0.000 0.532 3 T N 6.241 120.811 114.554 0.026 0.000 3.068 3 T HA 0.343 4.682 4.350 -0.017 0.000 0.364 3 T C -2.535 172.168 174.700 0.005 0.000 1.161 3 T CA -1.226 60.896 62.100 0.037 0.000 1.155 3 T CB 0.996 69.885 68.868 0.036 0.000 1.060 3 T HN 0.264 nan 8.240 nan 0.000 0.513 4 P HA 0.155 nan 4.420 nan 0.000 0.265 4 P C -0.247 176.876 177.300 -0.295 0.000 1.193 4 P CA -0.260 62.724 63.100 -0.194 0.000 0.765 4 P CB 0.455 31.996 31.700 -0.264 0.000 0.823 5 N N 1.918 120.424 118.700 -0.323 0.000 2.421 5 N HA 0.444 5.173 4.740 -0.017 0.000 0.285 5 N C -1.470 173.816 175.510 -0.375 0.000 1.027 5 N CA -0.395 52.527 53.050 -0.214 0.000 0.918 5 N CB 0.245 38.687 38.487 -0.075 0.000 1.152 5 N HN 0.108 nan 8.380 nan 0.000 0.485 6 F N 1.611 121.625 119.950 0.106 0.000 2.482 6 F HA 0.345 4.860 4.527 -0.020 0.000 0.331 6 F C 0.082 175.884 175.800 0.004 0.000 1.115 6 F CA -0.758 57.300 58.000 0.096 0.000 0.955 6 F CB 1.543 40.624 39.000 0.135 0.000 1.136 6 F HN 0.408 nan 8.300 nan 0.000 0.452 7 E N 3.269 123.574 120.200 0.175 0.000 2.234 7 E HA 0.584 4.924 4.350 -0.017 0.000 0.266 7 E C -1.837 174.790 176.600 0.045 0.000 0.877 7 E CA -1.130 55.299 56.400 0.048 0.000 0.758 7 E CB 2.874 32.605 29.700 0.051 0.000 1.170 7 E HN 0.494 nan 8.360 nan 0.000 0.415 8 L N 3.337 124.531 121.223 -0.047 0.000 2.298 8 L HA 0.361 4.691 4.340 -0.017 0.000 0.284 8 L C -1.704 175.137 176.870 -0.048 0.000 1.013 8 L CA -0.707 54.126 54.840 -0.012 0.000 0.824 8 L CB 0.609 42.592 42.059 -0.128 0.000 1.221 8 L HN 0.507 nan 8.230 nan 0.000 0.418 9 Y N 4.614 125.009 120.300 0.157 0.000 2.504 9 Y HA 0.636 5.179 4.550 -0.012 0.000 0.351 9 Y C 0.967 176.956 175.900 0.148 0.000 0.988 9 Y CA 0.376 58.577 58.100 0.168 0.000 1.239 9 Y CB 1.070 39.602 38.460 0.120 0.000 1.128 9 Y HN 0.736 nan 8.280 nan 0.000 0.525 10 G N 1.760 110.724 108.800 0.274 0.000 2.949 10 G HA2 0.506 4.456 3.960 -0.017 0.000 0.285 10 G HA3 0.506 4.456 3.960 -0.017 0.000 0.285 10 G C -2.497 172.610 174.900 0.345 0.000 1.395 10 G CA -0.720 44.537 45.100 0.262 0.000 0.901 10 G HN 0.287 nan 8.290 nan 0.000 0.519 11 Y N 0.255 120.645 120.300 0.150 0.000 2.441 11 Y HA 0.388 4.931 4.550 -0.011 0.000 0.334 11 Y C 0.885 176.861 175.900 0.127 0.000 1.061 11 Y CA -2.039 56.149 58.100 0.146 0.000 1.032 11 Y CB 1.489 39.985 38.460 0.059 0.000 1.266 11 Y HN 0.635 nan 8.280 nan 0.000 0.441 12 F N 3.066 122.840 119.950 -0.293 0.000 2.154 12 F HA -0.061 4.458 4.527 -0.014 0.000 0.301 12 F C 1.570 177.294 175.800 -0.128 0.000 1.087 12 F CA 1.723 59.628 58.000 -0.157 0.000 1.274 12 F CB -0.129 38.786 39.000 -0.141 0.000 1.009 12 F HN 0.485 nan 8.300 nan 0.000 0.485 13 R N 0.792 120.319 120.500 -1.622 0.000 2.334 13 R HA 0.136 4.466 4.340 -0.017 0.000 0.216 13 R C 0.707 176.789 176.300 -0.364 0.000 0.905 13 R CA 0.264 55.727 56.100 -1.062 0.000 1.064 13 R CB 0.033 29.486 30.300 -1.411 0.000 1.046 13 R HN 0.331 nan 8.270 nan 0.000 0.508 14 S N 0.156 115.799 115.700 -0.095 0.000 2.516 14 S HA -0.011 4.448 4.470 -0.017 0.000 0.282 14 S C 1.364 176.002 174.600 0.065 0.000 1.286 14 S CA -0.057 58.193 58.200 0.082 0.000 1.066 14 S CB 1.350 64.666 63.200 0.194 0.000 0.884 14 S HN 0.375 nan 8.310 nan 0.000 0.491 15 S N 4.022 119.753 115.700 0.052 0.000 2.387 15 S HA -0.104 4.356 4.470 -0.017 0.000 0.226 15 S C 1.985 176.631 174.600 0.076 0.000 1.026 15 S CA 1.034 59.281 58.200 0.077 0.000 0.972 15 S CB -1.132 62.093 63.200 0.043 0.000 0.814 15 S HN 0.825 nan 8.310 nan 0.000 0.477 16 C N 1.952 121.288 119.300 0.060 0.000 2.425 16 C HA 0.028 4.478 4.460 -0.017 0.000 0.277 16 C C 3.240 178.277 174.990 0.079 0.000 1.280 16 C CA 1.008 60.059 59.018 0.054 0.000 1.744 16 C CB -1.650 26.115 27.740 0.042 0.000 1.989 16 C HN 0.660 nan 8.230 nan 0.000 0.491 17 S N 0.842 116.608 115.700 0.110 0.000 2.368 17 S HA -0.042 4.418 4.470 -0.017 0.000 0.224 17 S C 2.139 176.831 174.600 0.154 0.000 1.029 17 S CA 1.411 59.692 58.200 0.134 0.000 0.988 17 S CB -0.702 62.599 63.200 0.169 0.000 0.838 17 S HN 0.753 nan 8.310 nan 0.000 0.462 18 G N 1.981 110.893 108.800 0.187 0.000 2.442 18 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.219 18 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.219 18 G C 1.453 176.460 174.900 0.178 0.000 1.141 18 G CA 0.543 45.801 45.100 0.264 0.000 0.763 18 G HN 0.416 nan 8.290 nan 0.000 0.554 19 R N -0.272 120.285 120.500 0.095 0.000 2.103 19 R HA -0.013 4.317 4.340 -0.017 0.000 0.242 19 R C 2.544 178.860 176.300 0.027 0.000 1.142 19 R CA 1.272 57.392 56.100 0.032 0.000 0.960 19 R CB -0.443 29.856 30.300 -0.000 0.000 0.858 19 R HN 0.352 nan 8.270 nan 0.000 0.439 20 L N -0.222 121.029 121.223 0.047 0.000 2.131 20 L HA -0.038 4.292 4.340 -0.017 0.000 0.206 20 L C 2.539 179.487 176.870 0.130 0.000 1.087 20 L CA 0.908 55.771 54.840 0.037 0.000 0.767 20 L CB -0.298 41.816 42.059 0.091 0.000 0.917 20 L HN 0.125 nan 8.230 nan 0.000 0.441 21 R N 0.351 120.941 120.500 0.149 0.000 2.073 21 R HA -0.133 4.196 4.340 -0.017 0.000 0.234 21 R C 2.269 178.760 176.300 0.317 0.000 1.134 21 R CA 1.424 57.667 56.100 0.239 0.000 0.952 21 R CB -0.442 30.063 30.300 0.342 0.000 0.850 21 R HN 0.311 nan 8.270 nan 0.000 0.433 22 I N 0.651 121.362 120.570 0.234 0.000 2.179 22 I HA -0.268 3.892 4.170 -0.017 0.000 0.242 22 I C 2.673 178.851 176.117 0.102 0.000 1.088 22 I CA 1.325 62.739 61.300 0.189 0.000 1.357 22 I CB -0.456 37.603 38.000 0.097 0.000 1.051 22 I HN 0.193 nan 8.210 nan 0.000 0.409 23 A N 0.657 123.470 122.820 -0.012 0.000 1.902 23 A HA -0.209 4.101 4.320 -0.017 0.000 0.217 23 A C 2.102 179.574 177.584 -0.187 0.000 1.181 23 A CA 1.557 53.505 52.037 -0.148 0.000 0.623 23 A CB -0.990 17.846 19.000 -0.274 0.000 0.818 23 A HN 0.323 nan 8.150 nan 0.000 0.443 24 F N -0.328 119.526 119.950 -0.161 0.000 2.134 24 F HA -0.159 4.356 4.527 -0.020 0.000 0.299 24 F C 2.610 178.334 175.800 -0.126 0.000 1.097 24 F CA 1.739 59.612 58.000 -0.212 0.000 1.264 24 F CB -0.439 38.340 39.000 -0.368 0.000 1.001 24 F HN 0.338 nan 8.300 nan 0.000 0.479 25 H N -0.309 118.906 119.070 0.241 0.000 2.326 25 H HA -0.035 4.510 4.556 -0.018 0.000 0.301 25 H C 2.465 177.843 175.328 0.083 0.000 1.081 25 H CA 1.450 57.599 56.048 0.168 0.000 1.334 25 H CB -0.711 29.147 29.762 0.161 0.000 1.385 25 H HN 0.253 nan 8.280 nan 0.000 0.504 26 L N 0.602 121.913 121.223 0.146 0.000 2.127 26 L HA -0.186 4.143 4.340 -0.017 0.000 0.211 26 L C 1.845 178.724 176.870 0.015 0.000 1.089 26 L CA 1.427 56.294 54.840 0.046 0.000 0.757 26 L CB -0.166 41.880 42.059 -0.021 0.000 0.899 26 L HN 0.165 nan 8.230 nan 0.000 0.434 27 K N -0.812 119.587 120.400 -0.003 0.000 2.374 27 K HA 0.169 4.479 4.320 -0.017 0.000 0.196 27 K C 0.439 177.051 176.600 0.020 0.000 1.023 27 K CA 0.103 56.374 56.287 -0.026 0.000 1.103 27 K CB 0.547 32.986 32.500 -0.102 0.000 0.848 27 K HN 0.049 nan 8.250 nan 0.000 0.528 28 S N 1.189 116.928 115.700 0.066 0.000 3.628 28 S HA -0.167 4.292 4.470 -0.017 0.000 0.373 28 S C -0.082 174.578 174.600 0.100 0.000 0.968 28 S CA 0.482 58.735 58.200 0.090 0.000 1.215 28 S CB -1.615 61.627 63.200 0.070 0.000 0.912 28 S HN 0.336 nan 8.310 nan 0.000 0.495 29 I N 2.239 122.894 120.570 0.142 0.000 2.328 29 I HA 0.322 4.482 4.170 -0.017 0.000 0.287 29 I C -1.986 174.283 176.117 0.253 0.000 1.012 29 I CA -2.426 58.998 61.300 0.206 0.000 1.195 29 I CB 1.292 39.412 38.000 0.199 0.000 1.350 29 I HN -0.034 nan 8.210 nan 0.000 0.464 30 P HA 0.082 nan 4.420 nan 0.000 0.268 30 P C -1.421 175.939 177.300 0.100 0.000 1.205 30 P CA 0.296 63.441 63.100 0.075 0.000 0.771 30 P CB 0.254 31.989 31.700 0.057 0.000 0.858 31 Y N -1.693 118.468 120.300 -0.232 0.000 2.588 31 Y HA 0.638 5.178 4.550 -0.016 0.000 0.343 31 Y C -0.706 175.037 175.900 -0.262 0.000 1.065 31 Y CA -1.204 56.706 58.100 -0.317 0.000 1.038 31 Y CB 0.623 38.588 38.460 -0.824 0.000 1.297 31 Y HN 0.107 nan 8.280 nan 0.000 0.467 32 T N 2.370 116.823 114.554 -0.168 0.000 2.771 32 T HA 0.647 4.986 4.350 -0.017 0.000 0.291 32 T C 0.198 174.675 174.700 -0.372 0.000 0.954 32 T CA -0.417 61.481 62.100 -0.336 0.000 1.045 32 T CB 0.494 69.167 68.868 -0.325 0.000 0.917 32 T HN 0.945 nan 8.240 nan 0.000 0.484 33 R N 1.907 122.159 120.500 -0.412 0.000 2.221 33 R HA 0.404 4.733 4.340 -0.017 0.000 0.327 33 R C -0.535 175.540 176.300 -0.374 0.000 1.033 33 R CA -0.461 55.504 56.100 -0.225 0.000 0.887 33 R CB -0.551 29.679 30.300 -0.117 0.000 1.057 33 R HN 0.947 nan 8.270 nan 0.000 0.455 34 H N 4.317 123.296 119.070 -0.153 0.000 2.725 34 H HA 0.307 4.852 4.556 -0.018 0.000 0.283 34 H C -2.165 173.173 175.328 0.017 0.000 1.110 34 H CA -1.887 54.060 56.048 -0.167 0.000 1.289 34 H CB 1.806 31.245 29.762 -0.539 0.000 1.400 34 H HN 0.581 nan 8.280 nan 0.000 0.493 35 P HA 0.009 nan 4.420 nan 0.000 0.271 35 P C -0.475 176.989 177.300 0.272 0.000 1.216 35 P CA -0.173 63.071 63.100 0.239 0.000 0.771 35 P CB 1.648 33.469 31.700 0.202 0.000 0.864 36 V N 3.803 123.902 119.914 0.308 0.000 2.409 36 V HA 0.214 4.324 4.120 -0.017 0.000 0.290 36 V C 0.285 176.502 176.094 0.204 0.000 1.017 36 V CA -0.706 61.734 62.300 0.234 0.000 0.841 36 V CB 1.281 33.228 31.823 0.207 0.000 1.003 36 V HN 0.527 nan 8.190 nan 0.000 0.426 37 N N 4.502 123.298 118.700 0.160 0.000 2.401 37 N HA 0.254 4.983 4.740 -0.017 0.000 0.255 37 N C 0.835 176.268 175.510 -0.128 0.000 1.110 37 N CA -0.046 53.080 53.050 0.126 0.000 0.949 37 N CB 1.222 39.822 38.487 0.190 0.000 1.110 37 N HN 0.658 nan 8.380 nan 0.000 0.490 38 L N 2.764 123.664 121.223 -0.538 0.000 2.313 38 L HA 0.038 4.368 4.340 -0.017 0.000 0.214 38 L C 0.829 177.566 176.870 -0.221 0.000 1.119 38 L CA 0.641 55.199 54.840 -0.471 0.000 0.809 38 L CB -0.167 41.432 42.059 -0.767 0.000 0.933 38 L HN 0.409 nan 8.230 nan 0.000 0.449 56 T N 1.499 116.018 114.554 -0.059 0.000 2.729 56 T HA 0.601 4.941 4.350 -0.017 0.000 0.296 56 T C -0.363 174.328 174.700 -0.015 0.000 0.928 56 T CA -0.033 62.043 62.100 -0.039 0.000 1.045 56 T CB 1.092 69.934 68.868 -0.043 0.000 0.902 56 T HN 0.320 nan 8.240 nan 0.000 0.500 57 V N 7.406 127.325 119.914 0.008 0.000 2.638 57 V HA 0.471 4.581 4.120 -0.017 0.000 0.306 57 V C -1.929 174.203 176.094 0.062 0.000 1.052 57 V CA -1.797 60.536 62.300 0.055 0.000 0.885 57 V CB 2.019 33.881 31.823 0.066 0.000 0.999 57 V HN 0.711 nan 8.190 nan 0.000 0.424 58 P HA 0.505 nan 4.420 nan 0.000 0.277 58 P C -1.319 176.042 177.300 0.100 0.000 1.271 58 P CA -0.537 62.635 63.100 0.120 0.000 0.795 58 P CB 1.619 33.392 31.700 0.122 0.000 1.101 59 L N 0.619 121.935 121.223 0.156 0.000 2.476 59 L HA 0.469 4.799 4.340 -0.017 0.000 0.269 59 L C -1.477 175.519 176.870 0.210 0.000 0.965 59 L CA -0.838 54.078 54.840 0.126 0.000 0.845 59 L CB 1.669 43.770 42.059 0.069 0.000 1.259 59 L HN 0.168 nan 8.230 nan 0.000 0.403 60 L N 6.157 127.457 121.223 0.128 0.000 2.272 60 L HA 0.690 5.020 4.340 -0.017 0.000 0.289 60 L C -1.134 175.805 176.870 0.115 0.000 1.032 60 L CA -0.174 54.767 54.840 0.167 0.000 0.810 60 L CB 1.603 43.775 42.059 0.188 0.000 1.205 60 L HN 0.423 nan 8.230 nan 0.000 0.422 61 V N 6.145 126.169 119.914 0.182 0.000 2.370 61 V HA 0.471 4.581 4.120 -0.017 0.000 0.283 61 V C -0.312 175.845 176.094 0.104 0.000 1.023 61 V CA -0.671 61.700 62.300 0.117 0.000 0.857 61 V CB 1.638 33.581 31.823 0.199 0.000 0.985 61 V HN 0.519 nan 8.190 nan 0.000 0.443 62 V N 4.653 124.589 119.914 0.037 0.000 2.398 62 V HA 0.719 4.829 4.120 -0.017 0.000 0.286 62 V C 0.282 176.365 176.094 -0.018 0.000 1.026 62 V CA -0.238 62.039 62.300 -0.038 0.000 0.868 62 V CB 1.542 33.365 31.823 -0.001 0.000 0.982 62 V HN 1.005 nan 8.190 nan 0.000 0.443 63 S N 2.627 118.277 115.700 -0.083 0.000 2.745 63 S HA 0.616 5.076 4.470 -0.017 0.000 0.306 63 S C 0.008 174.574 174.600 -0.057 0.000 1.137 63 S CA -0.781 57.401 58.200 -0.030 0.000 0.900 63 S CB 1.393 64.590 63.200 -0.005 0.000 1.176 63 S HN 0.666 nan 8.310 nan 0.000 0.520 64 N N -0.142 118.546 118.700 -0.021 0.000 2.735 64 N HA -0.146 4.584 4.740 -0.017 0.000 0.248 64 N C -0.712 174.791 175.510 -0.010 0.000 1.083 64 N CA 1.378 54.419 53.050 -0.016 0.000 0.703 64 N CB -1.945 36.528 38.487 -0.023 0.000 1.005 64 N HN 0.835 nan 8.380 nan 0.000 0.550 65 I N -4.391 116.181 120.570 0.003 0.000 3.042 65 I HA 0.509 4.669 4.170 -0.017 0.000 0.310 65 I C 0.353 176.475 176.117 0.009 0.000 1.117 65 I CA -1.417 59.894 61.300 0.019 0.000 1.003 65 I CB 1.080 39.113 38.000 0.055 0.000 1.228 65 I HN -0.137 nan 8.210 nan 0.000 0.443 66 N N 3.032 121.732 118.700 0.001 0.000 2.406 66 N HA 0.067 4.796 4.740 -0.017 0.000 0.265 66 N C -0.611 174.868 175.510 -0.052 0.000 1.203 66 N CA 0.270 53.309 53.050 -0.017 0.000 0.945 66 N CB -0.214 38.262 38.487 -0.017 0.000 1.165 66 N HN 0.671 nan 8.380 nan 0.000 0.485 67 N N 2.437 121.106 118.700 -0.051 0.000 2.508 67 N HA -0.009 4.721 4.740 -0.017 0.000 0.253 67 N C 0.757 176.206 175.510 -0.102 0.000 1.145 67 N CA -0.011 52.975 53.050 -0.106 0.000 0.973 67 N CB 0.206 38.682 38.487 -0.019 0.000 1.305 67 N HN 0.574 nan 8.380 nan 0.000 0.506 68 T N -0.859 113.611 114.554 -0.139 0.000 3.007 68 T HA -0.054 4.285 4.350 -0.017 0.000 0.270 68 T C 1.755 176.405 174.700 -0.083 0.000 1.107 68 T CA 0.637 62.681 62.100 -0.094 0.000 1.118 68 T CB -0.008 68.805 68.868 -0.092 0.000 0.889 68 T HN 0.110 nan 8.240 nan 0.000 0.506 69 V N 1.016 120.862 119.914 -0.113 0.000 2.302 69 V HA 0.072 4.181 4.120 -0.017 0.000 0.243 69 V C 1.377 177.468 176.094 -0.006 0.000 1.036 69 V CA 1.176 63.447 62.300 -0.048 0.000 1.020 69 V CB -0.262 31.542 31.823 -0.031 0.000 0.657 69 V HN 0.458 nan 8.190 nan 0.000 0.453 70 S N 0.201 115.905 115.700 0.006 0.000 2.269 70 S HA 0.351 4.810 4.470 -0.017 0.000 0.194 70 S C -1.982 172.625 174.600 0.012 0.000 1.547 70 S CA -0.729 57.485 58.200 0.023 0.000 1.186 70 S CB 1.343 64.576 63.200 0.055 0.000 1.069 70 S HN 0.273 nan 8.310 nan 0.000 0.473 71 P HA -0.110 nan 4.420 nan 0.000 0.218 71 P C 1.527 178.829 177.300 0.004 0.000 1.149 71 P CA 0.858 63.956 63.100 -0.004 0.000 0.817 71 P CB 0.049 31.745 31.700 -0.007 0.000 0.785 72 S N -2.529 113.175 115.700 0.008 0.000 2.607 72 S HA 0.058 4.518 4.470 -0.017 0.000 0.224 72 S C 1.026 175.635 174.600 0.015 0.000 0.969 72 S CA -0.155 58.051 58.200 0.010 0.000 0.927 72 S CB -0.803 62.402 63.200 0.009 0.000 0.772 72 S HN -0.013 nan 8.310 nan 0.000 0.533 73 S N 0.307 116.020 115.700 0.022 0.000 2.480 73 S HA 0.697 5.157 4.470 -0.017 0.000 0.286 73 S C 1.165 175.786 174.600 0.035 0.000 1.180 73 S CA -0.220 57.999 58.200 0.032 0.000 1.075 73 S CB 1.123 64.352 63.200 0.048 0.000 0.996 73 S HN 0.477 nan 8.310 nan 0.000 0.487 74 A N 4.203 127.042 122.820 0.032 0.000 1.902 74 A HA 0.109 4.419 4.320 -0.017 0.000 0.217 74 A C 1.240 178.851 177.584 0.045 0.000 1.181 74 A CA 1.434 53.490 52.037 0.031 0.000 0.623 74 A CB -0.783 18.233 19.000 0.026 0.000 0.818 74 A HN 1.080 nan 8.150 nan 0.000 0.443 75 S N -2.294 113.442 115.700 0.059 0.000 2.664 75 S HA 0.686 5.145 4.470 -0.017 0.000 0.304 75 S C -0.833 173.856 174.600 0.150 0.000 1.099 75 S CA -0.695 57.554 58.200 0.081 0.000 1.003 75 S CB 1.495 64.731 63.200 0.060 0.000 1.092 75 S HN 0.664 nan 8.310 nan 0.000 0.525 76 F N 1.257 121.184 119.950 -0.038 0.000 2.507 76 F HA 0.644 5.164 4.527 -0.013 0.000 0.328 76 F C -0.499 175.268 175.800 -0.055 0.000 1.136 76 F CA -0.570 57.396 58.000 -0.057 0.000 0.930 76 F CB 1.737 40.681 39.000 -0.093 0.000 1.166 76 F HN 0.645 nan 8.300 nan 0.000 0.436 77 S N 6.537 121.903 115.700 -0.556 0.000 2.537 77 S HA 0.654 5.114 4.470 -0.017 0.000 0.275 77 S C -0.368 173.739 174.600 -0.820 0.000 1.272 77 S CA -0.448 57.442 58.200 -0.517 0.000 1.050 77 S CB 0.637 63.679 63.200 -0.264 0.000 0.961 77 S HN 0.513 nan 8.310 nan 0.000 0.496 78 I N 2.255 122.523 120.570 -0.504 0.000 2.448 78 I HA 0.338 4.497 4.170 -0.017 0.000 0.281 78 I C 0.985 177.012 176.117 -0.151 0.000 1.027 78 I CA -0.555 60.529 61.300 -0.360 0.000 1.111 78 I CB 1.598 39.428 38.000 -0.283 0.000 1.236 78 I HN 0.805 nan 8.210 nan 0.000 0.452 79 G N 5.151 113.880 108.800 -0.118 0.000 3.284 79 G HA2 0.146 4.096 3.960 -0.017 0.000 0.236 79 G HA3 0.146 4.096 3.960 -0.017 0.000 0.236 79 G C 0.352 175.234 174.900 -0.029 0.000 1.158 79 G CA 0.077 45.142 45.100 -0.058 0.000 0.774 79 G HN 0.449 nan 8.290 nan 0.000 0.545 80 Q N 0.307 120.092 119.800 -0.026 0.000 2.310 80 Q HA 0.221 4.551 4.340 -0.017 0.000 0.270 80 Q C 0.932 176.933 176.000 0.002 0.000 1.025 80 Q CA -0.254 55.545 55.803 -0.007 0.000 0.772 80 Q CB 1.918 30.653 28.738 -0.005 0.000 1.253 80 Q HN 0.290 nan 8.270 nan 0.000 0.450 81 S N 2.299 118.003 115.700 0.007 0.000 2.382 81 S HA -0.118 4.342 4.470 -0.017 0.000 0.228 81 S C 1.666 176.265 174.600 -0.002 0.000 1.027 81 S CA 0.884 59.089 58.200 0.009 0.000 0.991 81 S CB -0.133 63.074 63.200 0.012 0.000 0.823 81 S HN 0.633 nan 8.310 nan 0.000 0.469 82 L N 1.303 122.523 121.223 -0.005 0.000 2.046 82 L HA -0.026 4.304 4.340 -0.017 0.000 0.208 82 L C 3.233 180.109 176.870 0.011 0.000 1.077 82 L CA 1.227 56.062 54.840 -0.008 0.000 0.747 82 L CB -0.952 41.098 42.059 -0.015 0.000 0.896 82 L HN 0.484 nan 8.230 nan 0.000 0.432 83 A N 0.121 122.957 122.820 0.027 0.000 1.930 83 A HA -0.118 4.191 4.320 -0.017 0.000 0.217 83 A C 2.547 180.189 177.584 0.096 0.000 1.175 83 A CA 1.600 53.674 52.037 0.062 0.000 0.627 83 A CB -0.577 18.458 19.000 0.059 0.000 0.815 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 A N -0.066 122.792 122.820 0.063 0.000 1.902 84 A HA -0.036 4.273 4.320 -0.017 0.000 0.217 84 A C 2.156 179.779 177.584 0.065 0.000 1.181 84 A CA 1.456 53.545 52.037 0.087 0.000 0.623 84 A CB -0.633 18.397 19.000 0.050 0.000 0.818 84 A HN 0.473 nan 8.150 nan 0.000 0.443 85 L N -0.399 120.818 121.223 -0.011 0.000 2.012 85 L HA -0.224 4.106 4.340 -0.017 0.000 0.210 85 L C 2.655 179.500 176.870 -0.041 0.000 1.073 85 L CA 1.682 56.479 54.840 -0.072 0.000 0.748 85 L CB -0.688 41.325 42.059 -0.078 0.000 0.891 85 L HN 0.425 nan 8.230 nan 0.000 0.431 86 E N -0.711 119.496 120.200 0.012 0.000 2.150 86 E HA -0.245 4.094 4.350 -0.017 0.000 0.193 86 E C 2.024 178.656 176.600 0.052 0.000 0.985 86 E CA 1.212 57.623 56.400 0.019 0.000 0.814 86 E CB -0.272 29.450 29.700 0.036 0.000 0.752 86 E HN 0.513 nan 8.360 nan 0.000 0.466 87 Y N 1.974 122.284 120.300 0.016 0.000 2.145 87 Y HA -0.197 4.344 4.550 -0.015 0.000 0.286 87 Y C 2.175 178.095 175.900 0.033 0.000 1.145 87 Y CA 1.369 59.508 58.100 0.066 0.000 1.148 87 Y CB -0.356 38.197 38.460 0.154 0.000 0.981 87 Y HN -0.087 nan 8.280 nan 0.000 0.507 88 L N -0.032 121.165 121.223 -0.043 0.000 2.079 88 L HA -0.231 4.099 4.340 -0.017 0.000 0.210 88 L C 2.433 179.171 176.870 -0.220 0.000 1.081 88 L CA 1.548 56.257 54.840 -0.218 0.000 0.752 88 L CB -0.637 41.212 42.059 -0.350 0.000 0.896 88 L HN 0.244 nan 8.230 nan 0.000 0.433 89 E N 0.238 120.342 120.200 -0.161 0.000 2.106 89 E HA -0.183 4.156 4.350 -0.017 0.000 0.192 89 E C 2.010 178.530 176.600 -0.134 0.000 0.984 89 E CA 1.139 57.462 56.400 -0.129 0.000 0.806 89 E CB -0.011 29.635 29.700 -0.091 0.000 0.750 89 E HN 0.600 nan 8.360 nan 0.000 0.458 90 E N -0.038 120.063 120.200 -0.165 0.000 2.216 90 E HA 0.092 4.432 4.350 -0.017 0.000 0.192 90 E C 1.720 178.197 176.600 -0.205 0.000 0.973 90 E CA 0.540 56.852 56.400 -0.147 0.000 0.851 90 E CB 0.235 29.881 29.700 -0.090 0.000 0.804 90 E HN 0.119 nan 8.360 nan 0.000 0.477 91 A N 0.618 123.209 122.820 -0.383 0.000 2.132 91 A HA 0.118 4.427 4.320 -0.017 0.000 0.213 91 A C 1.126 178.602 177.584 -0.179 0.000 1.154 91 A CA 0.258 52.063 52.037 -0.387 0.000 0.753 91 A CB 0.161 18.619 19.000 -0.904 0.000 0.826 91 A HN 0.076 nan 8.150 nan 0.000 0.469 92 L N 0.603 121.735 121.223 -0.151 0.000 2.784 92 L HA 0.264 4.594 4.340 -0.017 0.000 0.241 92 L C -1.772 175.063 176.870 -0.059 0.000 1.352 92 L CA -1.211 53.590 54.840 -0.066 0.000 0.911 92 L CB 1.308 43.346 42.059 -0.035 0.000 1.227 92 L HN 0.094 nan 8.230 nan 0.000 0.501 93 P HA -0.116 nan 4.420 nan 0.000 0.223 93 P C 1.269 178.552 177.300 -0.028 0.000 1.151 93 P CA 1.072 64.146 63.100 -0.042 0.000 0.787 93 P CB 0.050 31.728 31.700 -0.036 0.000 0.788 94 T N -4.473 110.070 114.554 -0.018 0.000 3.169 94 T HA 0.024 4.364 4.350 -0.017 0.000 0.250 94 T C 0.822 175.517 174.700 -0.008 0.000 1.111 94 T CA -0.490 61.605 62.100 -0.009 0.000 1.010 94 T CB -0.884 67.984 68.868 -0.000 0.000 0.984 94 T HN -0.024 nan 8.240 nan 0.000 0.537 95 N N 1.128 119.818 118.700 -0.016 0.000 2.492 95 N HA 0.196 4.926 4.740 -0.017 0.000 0.262 95 N C 1.293 176.791 175.510 -0.018 0.000 1.202 95 N CA 0.422 53.462 53.050 -0.016 0.000 0.926 95 N CB 1.266 39.733 38.487 -0.033 0.000 1.078 95 N HN 0.315 nan 8.380 nan 0.000 0.454 96 A N 4.383 127.197 122.820 -0.010 0.000 2.209 96 A HA -0.055 4.255 4.320 -0.017 0.000 0.212 96 A C 1.192 178.765 177.584 -0.018 0.000 1.158 96 A CA 0.787 52.818 52.037 -0.009 0.000 0.742 96 A CB 0.028 19.028 19.000 -0.000 0.000 0.790 96 A HN 0.697 nan 8.150 nan 0.000 0.472 97 R N 0.667 121.150 120.500 -0.028 0.000 2.443 97 R HA 0.262 4.591 4.340 -0.017 0.000 0.287 97 R C -3.189 173.077 176.300 -0.058 0.000 1.425 97 R CA -1.987 54.089 56.100 -0.041 0.000 1.300 97 R CB 1.159 31.434 30.300 -0.042 0.000 1.129 97 R HN 0.101 nan 8.270 nan 0.000 0.577 98 P HA 0.054 nan 4.420 nan 0.000 0.271 98 P C 0.250 177.508 177.300 -0.070 0.000 1.216 98 P CA -0.060 63.004 63.100 -0.061 0.000 0.776 98 P CB 1.011 32.684 31.700 -0.046 0.000 0.881 99 L N 1.843 123.018 121.223 -0.081 0.000 2.700 99 L HA 0.284 4.614 4.340 -0.017 0.000 0.234 99 L C 0.522 177.351 176.870 -0.069 0.000 1.156 99 L CA 0.165 54.953 54.840 -0.088 0.000 0.946 99 L CB -0.098 41.897 42.059 -0.108 0.000 1.216 99 L HN 0.271 nan 8.230 nan 0.000 0.493 100 L N -0.519 120.671 121.223 -0.054 0.000 2.354 100 L HA 0.526 4.855 4.340 -0.017 0.000 0.264 100 L C -2.236 174.618 176.870 -0.027 0.000 1.008 100 L CA -1.956 52.862 54.840 -0.037 0.000 0.819 100 L CB 2.106 44.144 42.059 -0.035 0.000 1.339 100 L HN -0.200 nan 8.230 nan 0.000 0.420 101 P HA 0.074 nan 4.420 nan 0.000 0.269 101 P C -2.511 174.781 177.300 -0.012 0.000 1.211 101 P CA -0.659 62.436 63.100 -0.009 0.000 0.781 101 P CB -0.329 31.370 31.700 -0.001 0.000 0.877 102 P HA 0.084 nan 4.420 nan 0.000 0.272 102 P C 0.869 178.163 177.300 -0.010 0.000 1.240 102 P CA -0.215 62.878 63.100 -0.012 0.000 0.791 102 P CB 0.652 32.346 31.700 -0.011 0.000 0.978 103 I N 1.755 122.318 120.570 -0.011 0.000 2.335 103 I HA -0.272 3.887 4.170 -0.017 0.000 0.251 103 I C 1.948 178.061 176.117 -0.006 0.000 1.129 103 I CA 2.063 63.358 61.300 -0.009 0.000 1.402 103 I CB -0.463 37.531 38.000 -0.010 0.000 1.069 103 I HN 0.364 nan 8.210 nan 0.000 0.424 104 S N 0.035 115.732 115.700 -0.006 0.000 2.595 104 S HA -0.071 4.388 4.470 -0.017 0.000 0.235 104 S C 1.070 175.668 174.600 -0.004 0.000 0.974 104 S CA 0.456 58.653 58.200 -0.005 0.000 0.942 104 S CB -0.730 62.467 63.200 -0.005 0.000 0.766 104 S HN 0.571 nan 8.310 nan 0.000 0.536 105 N N 1.589 120.287 118.700 -0.003 0.000 2.813 105 N HA 0.374 5.103 4.740 -0.017 0.000 0.282 105 N C -2.516 172.995 175.510 0.002 0.000 1.748 105 N CA -2.270 50.779 53.050 -0.002 0.000 0.860 105 N CB 1.185 39.670 38.487 -0.003 0.000 1.204 105 N HN 0.030 nan 8.380 nan 0.000 0.490 106 P HA -0.069 nan 4.420 nan 0.000 0.218 106 P C 1.465 178.773 177.300 0.013 0.000 1.149 106 P CA 0.560 63.663 63.100 0.006 0.000 0.817 106 P CB 0.652 32.354 31.700 0.004 0.000 0.785 107 V N 0.405 120.327 119.914 0.013 0.000 2.358 107 V HA -0.225 3.885 4.120 -0.017 0.000 0.246 107 V C 2.517 178.635 176.094 0.040 0.000 1.047 107 V CA 2.257 64.570 62.300 0.023 0.000 1.035 107 V CB -1.687 30.143 31.823 0.012 0.000 0.658 107 V HN 0.106 nan 8.190 nan 0.000 0.452 108 A N -0.155 122.679 122.820 0.023 0.000 1.930 108 A HA -0.172 4.138 4.320 -0.017 0.000 0.217 108 A C 2.357 179.976 177.584 0.059 0.000 1.175 108 A CA 1.475 53.532 52.037 0.033 0.000 0.627 108 A CB -0.425 18.578 19.000 0.006 0.000 0.815 108 A HN 0.503 nan 8.150 nan 0.000 0.443 109 R N -0.371 120.149 120.500 0.033 0.000 2.081 109 R HA -0.066 4.264 4.340 -0.017 0.000 0.235 109 R C 2.439 178.755 176.300 0.027 0.000 1.131 109 R CA 1.221 57.335 56.100 0.023 0.000 0.960 109 R CB -0.451 29.854 30.300 0.007 0.000 0.856 109 R HN 0.495 nan 8.270 nan 0.000 0.436 110 A N 0.168 123.008 122.820 0.034 0.000 1.933 110 A HA -0.225 4.085 4.320 -0.017 0.000 0.218 110 A C 1.851 179.451 177.584 0.027 0.000 1.175 110 A CA 1.673 53.723 52.037 0.023 0.000 0.628 110 A CB -0.629 18.386 19.000 0.024 0.000 0.814 110 A HN 0.377 nan 8.150 nan 0.000 0.444 111 H N -0.698 118.360 119.070 -0.020 0.000 2.353 111 H HA -0.063 4.484 4.556 -0.016 0.000 0.300 111 H C 1.936 177.248 175.328 -0.028 0.000 1.090 111 H CA 1.910 57.945 56.048 -0.022 0.000 1.327 111 H CB -0.027 29.726 29.762 -0.015 0.000 1.383 111 H HN 0.157 nan 8.280 nan 0.000 0.508 112 V N 0.652 120.614 119.914 0.081 0.000 2.295 112 V HA -0.254 3.856 4.120 -0.017 0.000 0.246 112 V C 2.389 178.455 176.094 -0.047 0.000 1.049 112 V CA 2.183 64.493 62.300 0.016 0.000 1.024 112 V CB -0.360 31.473 31.823 0.017 0.000 0.648 112 V HN 0.439 nan 8.190 nan 0.000 0.447 113 R N -0.502 119.972 120.500 -0.043 0.000 2.115 113 R HA -0.108 4.222 4.340 -0.017 0.000 0.230 113 R C 2.353 178.600 176.300 -0.089 0.000 1.111 113 R CA 1.678 57.744 56.100 -0.058 0.000 0.976 113 R CB -0.645 29.632 30.300 -0.039 0.000 0.870 113 R HN 0.499 nan 8.270 nan 0.000 0.445 114 T N 1.503 115.984 114.554 -0.122 0.000 2.746 114 T HA -0.101 4.238 4.350 -0.017 0.000 0.267 114 T C 1.895 176.487 174.700 -0.181 0.000 1.039 114 T CA 1.194 63.198 62.100 -0.160 0.000 1.142 114 T CB -0.108 68.629 68.868 -0.219 0.000 0.866 114 T HN 0.147 nan 8.240 nan 0.000 0.444 115 I N 0.632 121.081 120.570 -0.202 0.000 2.252 115 I HA -0.155 4.004 4.170 -0.017 0.000 0.245 115 I C 2.656 178.672 176.117 -0.167 0.000 1.102 115 I CA 0.735 61.919 61.300 -0.193 0.000 1.385 115 I CB -0.435 37.468 38.000 -0.163 0.000 1.064 115 I HN 0.313 nan 8.210 nan 0.000 0.414 116 C N 0.777 120.000 119.300 -0.129 0.000 2.413 116 C HA -0.178 4.271 4.460 -0.017 0.000 0.276 116 C C 2.521 177.444 174.990 -0.112 0.000 1.248 116 C CA 1.367 60.318 59.018 -0.112 0.000 1.742 116 C CB -1.750 25.940 27.740 -0.082 0.000 2.017 116 C HN 0.555 nan 8.230 nan 0.000 0.481 117 N N 0.732 119.369 118.700 -0.105 0.000 2.188 117 N HA -0.032 4.698 4.740 -0.017 0.000 0.184 117 N C 1.524 176.968 175.510 -0.111 0.000 1.018 117 N CA 0.981 53.975 53.050 -0.093 0.000 0.858 117 N CB -0.182 38.257 38.487 -0.080 0.000 0.989 117 N HN 0.495 nan 8.380 nan 0.000 0.426 118 I N 1.070 121.555 120.570 -0.142 0.000 2.208 118 I HA -0.274 3.885 4.170 -0.017 0.000 0.245 118 I C 1.985 177.993 176.117 -0.181 0.000 1.097 118 I CA 1.237 62.439 61.300 -0.164 0.000 1.363 118 I CB -0.171 37.707 38.000 -0.204 0.000 1.051 118 I HN 0.135 nan 8.210 nan 0.000 0.413 119 I N 0.368 120.815 120.570 -0.205 0.000 2.193 119 I HA -0.219 3.941 4.170 -0.017 0.000 0.240 119 I C 2.668 178.712 176.117 -0.121 0.000 1.084 119 I CA 1.361 62.538 61.300 -0.206 0.000 1.365 119 I CB -0.406 37.455 38.000 -0.231 0.000 1.064 119 I HN 0.141 nan 8.210 nan 0.000 0.410 120 A N -0.638 122.124 122.820 -0.098 0.000 2.014 120 A HA -0.132 4.178 4.320 -0.017 0.000 0.218 120 A C 2.240 179.794 177.584 -0.049 0.000 1.163 120 A CA 1.372 53.372 52.037 -0.063 0.000 0.652 120 A CB -0.745 18.222 19.000 -0.054 0.000 0.808 120 A HN 0.551 nan 8.150 nan 0.000 0.449 121 C N -1.384 117.881 119.300 -0.059 0.000 2.487 121 C HA 0.150 4.600 4.460 -0.017 0.000 0.311 121 C C 1.806 176.768 174.990 -0.047 0.000 1.367 121 C CA 0.530 59.520 59.018 -0.046 0.000 1.865 121 C CB -0.535 27.177 27.740 -0.047 0.000 2.277 121 C HN 0.558 nan 8.230 nan 0.000 0.521 122 D N 0.605 120.964 120.400 -0.069 0.000 2.346 122 D HA 0.071 4.700 4.640 -0.017 0.000 0.206 122 D C 1.873 178.134 176.300 -0.065 0.000 1.001 122 D CA 0.725 54.682 54.000 -0.070 0.000 0.871 122 D CB 0.205 40.951 40.800 -0.090 0.000 0.943 122 D HN 0.302 nan 8.370 nan 0.000 0.518 123 V N 0.040 119.914 119.914 -0.066 0.000 2.870 123 V HA -0.030 4.080 4.120 -0.017 0.000 0.232 123 V C 2.152 178.246 176.094 0.000 0.000 1.161 123 V CA 0.198 62.475 62.300 -0.037 0.000 1.204 123 V CB -0.249 31.543 31.823 -0.050 0.000 1.003 123 V HN -0.002 nan 8.190 nan 0.000 0.499 124 Q N 0.729 120.522 119.800 -0.011 0.000 2.061 124 Q HA -0.179 4.151 4.340 -0.017 0.000 0.204 124 Q C -0.241 175.775 176.000 0.027 0.000 0.984 124 Q CA 2.519 58.327 55.803 0.009 0.000 0.846 124 Q CB -1.325 27.410 28.738 -0.005 0.000 0.902 124 Q HN 0.461 nan 8.270 nan 0.000 0.421 125 P HA -0.072 nan 4.420 nan 0.000 0.223 125 P C 1.163 178.508 177.300 0.076 0.000 1.151 125 P CA 1.266 64.387 63.100 0.036 0.000 0.787 125 P CB -0.147 31.567 31.700 0.022 0.000 0.788 126 V N -4.189 115.784 119.914 0.098 0.000 3.647 126 V HA 0.181 4.291 4.120 -0.017 0.000 0.279 126 V C 1.191 177.468 176.094 0.306 0.000 1.314 126 V CA 1.266 63.687 62.300 0.201 0.000 1.125 126 V CB -1.244 30.660 31.823 0.133 0.000 0.907 126 V HN 0.172 nan 8.190 nan 0.000 0.434 127 T N -2.104 112.559 114.554 0.182 0.000 3.144 127 T HA 0.252 4.591 4.350 -0.017 0.000 0.290 127 T C 0.494 175.254 174.700 0.100 0.000 0.966 127 T CA 0.124 62.332 62.100 0.180 0.000 0.907 127 T CB -0.444 68.499 68.868 0.125 0.000 1.152 127 T HN 0.622 nan 8.240 nan 0.000 0.532 128 N N 1.246 119.988 118.700 0.070 0.000 2.364 128 N HA 0.263 4.993 4.740 -0.017 0.000 0.264 128 N C 1.089 176.605 175.510 0.010 0.000 1.263 128 N CA -0.992 52.077 53.050 0.031 0.000 0.959 128 N CB 0.219 38.719 38.487 0.021 0.000 1.204 128 N HN -0.009 nan 8.380 nan 0.000 0.550 129 L N -0.267 120.952 121.223 -0.007 0.000 2.017 129 L HA -0.080 4.250 4.340 -0.017 0.000 0.208 129 L C 2.313 179.160 176.870 -0.039 0.000 1.073 129 L CA 1.918 56.744 54.840 -0.023 0.000 0.745 129 L CB -1.029 41.013 42.059 -0.027 0.000 0.894 129 L HN 0.858 nan 8.230 nan 0.000 0.432 130 K N -0.680 119.699 120.400 -0.034 0.000 2.044 130 K HA -0.207 4.103 4.320 -0.017 0.000 0.210 130 K C 1.958 178.522 176.600 -0.060 0.000 1.049 130 K CA 2.020 58.282 56.287 -0.042 0.000 0.927 130 K CB -0.137 32.345 32.500 -0.030 0.000 0.713 130 K HN 0.316 nan 8.250 nan 0.000 0.443 131 I N 1.557 122.098 120.570 -0.048 0.000 2.353 131 I HA -0.185 3.974 4.170 -0.017 0.000 0.248 131 I C 2.340 178.333 176.117 -0.208 0.000 1.119 131 I CA 1.286 62.534 61.300 -0.086 0.000 1.417 131 I CB -1.256 36.757 38.000 0.021 0.000 1.078 131 I HN 0.362 nan 8.210 nan 0.000 0.421 132 Q N 0.837 120.548 119.800 -0.149 0.000 2.152 132 Q HA -0.241 4.089 4.340 -0.017 0.000 0.206 132 Q C 2.171 178.054 176.000 -0.195 0.000 0.985 132 Q CA 1.653 57.340 55.803 -0.193 0.000 0.863 132 Q CB -0.132 28.557 28.738 -0.081 0.000 0.904 132 Q HN 0.507 nan 8.270 nan 0.000 0.422 133 K N 0.558 120.876 120.400 -0.137 0.000 2.097 133 K HA -0.088 4.222 4.320 -0.017 0.000 0.205 133 K C 2.017 178.532 176.600 -0.143 0.000 1.050 133 K CA 0.864 57.081 56.287 -0.116 0.000 0.938 133 K CB 0.051 32.503 32.500 -0.080 0.000 0.718 133 K HN 0.063 nan 8.250 nan 0.000 0.442 134 K N 0.582 120.882 120.400 -0.167 0.000 2.097 134 K HA -0.105 4.204 4.320 -0.017 0.000 0.206 134 K C 2.046 178.490 176.600 -0.259 0.000 1.049 134 K CA 1.171 57.351 56.287 -0.179 0.000 0.933 134 K CB -0.081 32.321 32.500 -0.164 0.000 0.717 134 K HN -0.038 nan 8.250 nan 0.000 0.442 135 V N 1.546 121.212 119.914 -0.412 0.000 2.358 135 V HA -0.229 3.880 4.120 -0.017 0.000 0.246 135 V C 2.235 178.158 176.094 -0.285 0.000 1.047 135 V CA 1.648 63.633 62.300 -0.525 0.000 1.035 135 V CB -0.358 30.913 31.823 -0.920 0.000 0.658 135 V HN 0.220 nan 8.190 nan 0.000 0.452 136 K N 1.103 121.376 120.400 -0.212 0.000 2.209 136 K HA -0.053 4.257 4.320 -0.017 0.000 0.204 136 K C 1.973 178.513 176.600 -0.101 0.000 1.048 136 K CA 1.493 57.705 56.287 -0.125 0.000 0.940 136 K CB -0.620 31.825 32.500 -0.093 0.000 0.729 136 K HN 0.417 nan 8.250 nan 0.000 0.451 137 A N 0.037 122.790 122.820 -0.111 0.000 2.067 137 A HA -0.009 4.301 4.320 -0.017 0.000 0.219 137 A C 1.578 179.118 177.584 -0.073 0.000 1.158 137 A CA 0.989 52.977 52.037 -0.081 0.000 0.661 137 A CB -0.369 18.583 19.000 -0.079 0.000 0.801 137 A HN 0.295 nan 8.150 nan 0.000 0.452 138 L N -0.600 120.566 121.223 -0.094 0.000 2.688 138 L HA 0.100 4.429 4.340 -0.017 0.000 0.234 138 L C 0.335 177.175 176.870 -0.050 0.000 1.192 138 L CA 0.033 54.832 54.840 -0.068 0.000 0.984 138 L CB -0.174 41.840 42.059 -0.076 0.000 1.232 138 L HN 0.298 nan 8.230 nan 0.000 0.465 139 D N 0.878 121.248 120.400 -0.051 0.000 2.911 139 D HA -0.144 4.485 4.640 -0.017 0.000 0.227 139 D C 0.671 176.957 176.300 -0.024 0.000 1.164 139 D CA 0.962 54.942 54.000 -0.033 0.000 0.782 139 D CB -0.518 40.272 40.800 -0.017 0.000 1.094 139 D HN 0.469 nan 8.370 nan 0.000 0.425 140 G N -0.339 108.435 108.800 -0.045 0.000 2.557 140 G HA2 0.388 4.337 3.960 -0.017 0.000 0.292 140 G HA3 0.388 4.337 3.960 -0.017 0.000 0.292 140 G C -0.545 174.346 174.900 -0.015 0.000 1.237 140 G CA -0.140 44.950 45.100 -0.015 0.000 0.978 140 G HN 0.189 nan 8.290 nan 0.000 0.498 141 D N -0.143 120.277 120.400 0.032 0.000 2.427 141 D HA 0.310 4.939 4.640 -0.017 0.000 0.226 141 D C -1.447 174.889 176.300 0.061 0.000 1.076 141 D CA -2.129 51.893 54.000 0.037 0.000 0.849 141 D CB 1.988 42.821 40.800 0.055 0.000 1.052 141 D HN -0.061 nan 8.370 nan 0.000 0.515 142 P HA -0.065 nan 4.420 nan 0.000 0.221 142 P C 1.250 178.609 177.300 0.099 0.000 1.150 142 P CA 0.784 63.876 63.100 -0.014 0.000 0.800 142 P CB 0.355 32.009 31.700 -0.076 0.000 0.787 143 T N -0.295 114.305 114.554 0.077 0.000 2.737 143 T HA -0.061 4.278 4.350 -0.017 0.000 0.265 143 T C 1.929 176.694 174.700 0.109 0.000 1.038 143 T CA 1.115 63.263 62.100 0.080 0.000 1.144 143 T CB -0.866 68.032 68.868 0.049 0.000 0.866 143 T HN -0.111 nan 8.240 nan 0.000 0.434 144 V N 1.075 121.060 119.914 0.118 0.000 2.427 144 V HA -0.110 3.999 4.120 -0.017 0.000 0.248 144 V C 2.099 178.295 176.094 0.170 0.000 1.051 144 V CA 1.222 63.593 62.300 0.117 0.000 1.048 144 V CB -0.573 31.310 31.823 0.099 0.000 0.666 144 V HN 0.681 nan 8.190 nan 0.000 0.456 145 W N 1.121 122.424 121.300 0.004 0.000 2.335 145 W HA -0.201 4.447 4.660 -0.020 0.000 0.311 145 W C 2.346 178.869 176.519 0.006 0.000 1.213 145 W CA 2.128 59.475 57.345 0.005 0.000 1.274 145 W CB -0.611 28.850 29.460 0.002 0.000 1.148 145 W HN 0.327 nan 8.180 nan 0.000 0.498 146 S N 0.517 116.440 115.700 0.371 0.000 2.368 146 S HA -0.177 4.283 4.470 -0.017 0.000 0.224 146 S C 1.908 176.556 174.600 0.080 0.000 1.029 146 S CA 1.494 59.830 58.200 0.226 0.000 0.988 146 S CB -0.463 62.858 63.200 0.202 0.000 0.838 146 S HN 0.316 nan 8.310 nan 0.000 0.462 147 R N 1.290 121.832 120.500 0.069 0.000 2.081 147 R HA -0.126 4.204 4.340 -0.017 0.000 0.235 147 R C 1.331 177.640 176.300 0.014 0.000 1.131 147 R CA 1.771 57.890 56.100 0.031 0.000 0.960 147 R CB -0.277 30.041 30.300 0.031 0.000 0.856 147 R HN 0.229 nan 8.270 nan 0.000 0.436 148 D N 0.566 120.963 120.400 -0.005 0.000 2.117 148 D HA -0.152 4.478 4.640 -0.017 0.000 0.197 148 D C 1.978 178.236 176.300 -0.071 0.000 0.987 148 D CA 1.113 55.091 54.000 -0.036 0.000 0.829 148 D CB -0.142 40.615 40.800 -0.071 0.000 0.961 148 D HN 0.278 nan 8.370 nan 0.000 0.460 149 L N 0.554 121.696 121.223 -0.134 0.000 2.056 149 L HA -0.083 4.247 4.340 -0.017 0.000 0.207 149 L C 2.508 179.357 176.870 -0.036 0.000 1.078 149 L CA 1.026 55.781 54.840 -0.143 0.000 0.749 149 L CB -0.383 41.532 42.059 -0.240 0.000 0.901 149 L HN -0.034 nan 8.230 nan 0.000 0.433 150 A N -0.453 122.377 122.820 0.016 0.000 1.902 150 A HA -0.207 4.103 4.320 -0.017 0.000 0.217 150 A C 2.378 180.048 177.584 0.143 0.000 1.181 150 A CA 2.373 54.474 52.037 0.107 0.000 0.623 150 A CB -0.947 18.095 19.000 0.070 0.000 0.818 150 A HN 0.366 nan 8.150 nan 0.000 0.443 151 T N -0.455 114.149 114.554 0.084 0.000 2.746 151 T HA -0.194 4.145 4.350 -0.017 0.000 0.267 151 T C 2.100 176.893 174.700 0.156 0.000 1.039 151 T CA 1.715 63.918 62.100 0.172 0.000 1.142 151 T CB -0.227 68.745 68.868 0.173 0.000 0.866 151 T HN 0.715 nan 8.240 nan 0.000 0.444 152 Q N 0.425 120.266 119.800 0.068 0.000 2.079 152 Q HA -0.046 4.283 4.340 -0.017 0.000 0.200 152 Q C 2.551 178.538 176.000 -0.021 0.000 0.974 152 Q CA 1.626 57.447 55.803 0.030 0.000 0.840 152 Q CB -0.544 28.182 28.738 -0.019 0.000 0.898 152 Q HN 0.526 nan 8.270 nan 0.000 0.430 153 G N -0.106 108.666 108.800 -0.047 0.000 2.418 153 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.217 153 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.217 153 G C 0.992 175.735 174.900 -0.262 0.000 1.158 153 G CA 0.569 45.588 45.100 -0.136 0.000 0.771 153 G HN 0.370 nan 8.290 nan 0.000 0.545 154 F N 1.733 121.433 119.950 -0.417 0.000 2.293 154 F HA 0.071 4.586 4.527 -0.019 0.000 0.300 154 F C 2.807 178.167 175.800 -0.733 0.000 1.086 154 F CA 0.842 58.391 58.000 -0.752 0.000 1.375 154 F CB -0.389 37.801 39.000 -1.351 0.000 1.045 154 F HN 0.183 nan 8.300 nan 0.000 0.516 155 G N -0.422 108.244 108.800 -0.225 0.000 2.418 155 G HA2 -0.227 3.722 3.960 -0.017 0.000 0.217 155 G HA3 -0.227 3.722 3.960 -0.017 0.000 0.217 155 G C 1.908 176.819 174.900 0.019 0.000 1.158 155 G CA 0.851 46.025 45.100 0.123 0.000 0.771 155 G HN 0.441 nan 8.290 nan 0.000 0.545 156 A N 0.034 122.816 122.820 -0.062 0.000 1.898 156 A HA 0.134 4.444 4.320 -0.017 0.000 0.216 156 A C 2.598 180.113 177.584 -0.116 0.000 1.181 156 A CA 1.661 53.651 52.037 -0.078 0.000 0.620 156 A CB -0.620 18.322 19.000 -0.098 0.000 0.819 156 A HN 0.243 nan 8.150 nan 0.000 0.442 157 V N 0.166 119.957 119.914 -0.204 0.000 2.332 157 V HA -0.295 3.815 4.120 -0.017 0.000 0.248 157 V C 2.611 178.650 176.094 -0.092 0.000 1.055 157 V CA 2.575 64.743 62.300 -0.219 0.000 1.038 157 V CB -0.703 30.875 31.823 -0.409 0.000 0.651 157 V HN 0.770 nan 8.190 nan 0.000 0.450 158 E N 0.894 121.073 120.200 -0.034 0.000 2.077 158 E HA -0.193 4.147 4.350 -0.017 0.000 0.193 158 E C 2.252 178.898 176.600 0.075 0.000 0.989 158 E CA 2.023 58.472 56.400 0.082 0.000 0.800 158 E CB -0.355 29.490 29.700 0.242 0.000 0.746 158 E HN 0.557 nan 8.360 nan 0.000 0.452 159 K N 0.723 121.156 120.400 0.056 0.000 2.103 159 K HA -0.081 4.229 4.320 -0.017 0.000 0.207 159 K C 2.159 178.793 176.600 0.056 0.000 1.048 159 K CA 1.608 57.925 56.287 0.051 0.000 0.930 159 K CB -1.042 31.479 32.500 0.034 0.000 0.716 159 K HN 0.257 nan 8.250 nan 0.000 0.444 160 L N 0.045 121.288 121.223 0.034 0.000 2.109 160 L HA -0.018 4.312 4.340 -0.017 0.000 0.207 160 L C 2.704 179.698 176.870 0.208 0.000 1.086 160 L CA 0.777 55.667 54.840 0.083 0.000 0.760 160 L CB -0.381 41.607 42.059 -0.119 0.000 0.910 160 L HN 0.272 nan 8.230 nan 0.000 0.437 161 L N -0.378 120.916 121.223 0.117 0.000 2.131 161 L HA -0.194 4.136 4.340 -0.017 0.000 0.210 161 L C 2.345 179.269 176.870 0.089 0.000 1.092 161 L CA 1.155 56.065 54.840 0.116 0.000 0.759 161 L CB -0.632 41.477 42.059 0.084 0.000 0.903 161 L HN 0.328 nan 8.230 nan 0.000 0.435 162 E N 0.409 120.657 120.200 0.079 0.000 2.219 162 E HA -0.221 4.119 4.350 -0.017 0.000 0.198 162 E C 2.247 178.871 176.600 0.039 0.000 0.998 162 E CA 1.058 57.492 56.400 0.056 0.000 0.818 162 E CB -0.095 29.637 29.700 0.054 0.000 0.741 162 E HN 0.528 nan 8.360 nan 0.000 0.477 163 L N -0.098 121.157 121.223 0.053 0.000 2.162 163 L HA -0.047 4.282 4.340 -0.017 0.000 0.205 163 L C 2.374 179.190 176.870 -0.090 0.000 1.086 163 L CA 1.163 56.001 54.840 -0.005 0.000 0.778 163 L CB -0.046 42.031 42.059 0.030 0.000 0.928 163 L HN 0.154 nan 8.230 nan 0.000 0.446 164 S N -1.056 114.598 115.700 -0.077 0.000 2.575 164 S HA 0.301 4.761 4.470 -0.017 0.000 0.230 164 S C 1.006 175.591 174.600 -0.026 0.000 1.062 164 S CA 0.041 58.156 58.200 -0.141 0.000 0.913 164 S CB 0.060 63.105 63.200 -0.259 0.000 0.837 164 S HN 0.120 nan 8.310 nan 0.000 0.487 165 A N 1.594 124.428 122.820 0.024 0.000 2.511 165 A HA 0.654 4.964 4.320 -0.017 0.000 0.242 165 A C 0.963 178.553 177.584 0.010 0.000 1.069 165 A CA 0.249 52.309 52.037 0.038 0.000 0.763 165 A CB -0.145 18.885 19.000 0.050 0.000 1.001 165 A HN 0.585 nan 8.150 nan 0.000 0.498 166 G N 0.453 109.258 108.800 0.008 0.000 3.345 166 G HA2 0.229 4.179 3.960 -0.017 0.000 0.202 166 G HA3 0.229 4.179 3.960 -0.017 0.000 0.202 166 G C 1.135 175.982 174.900 -0.088 0.000 1.740 166 G CA 0.313 45.398 45.100 -0.025 0.000 0.806 166 G HN 0.712 nan 8.290 nan 0.000 0.718 167 R N -1.321 119.079 120.500 -0.166 0.000 2.120 167 R HA 0.101 4.430 4.340 -0.017 0.000 0.234 167 R C 0.119 176.021 176.300 -0.664 0.000 1.123 167 R CA 0.963 56.801 56.100 -0.437 0.000 0.975 167 R CB -0.162 29.802 30.300 -0.559 0.000 0.866 167 R HN 0.261 nan 8.270 nan 0.000 0.446 168 F N -3.071 116.889 119.950 0.017 0.000 2.782 168 F HA 0.231 4.748 4.527 -0.017 0.000 0.366 168 F C 1.423 177.237 175.800 0.024 0.000 1.171 168 F CA -1.210 56.802 58.000 0.019 0.000 1.064 168 F CB 0.072 39.078 39.000 0.011 0.000 1.449 168 F HN -0.258 nan 8.300 nan 0.000 0.520 169 C N 0.173 119.626 119.300 0.256 0.000 2.413 169 C HA 0.033 4.482 4.460 -0.017 0.000 0.276 169 C C 0.759 175.827 174.990 0.131 0.000 1.248 169 C CA 0.469 59.576 59.018 0.149 0.000 1.742 169 C CB -0.574 27.230 27.740 0.107 0.000 2.017 169 C HN 0.287 nan 8.230 nan 0.000 0.481 170 V N 0.309 120.301 119.914 0.130 0.000 2.340 170 V HA 0.630 4.740 4.120 -0.017 0.000 0.277 170 V C 0.566 176.708 176.094 0.080 0.000 1.017 170 V CA 0.550 62.902 62.300 0.087 0.000 0.820 170 V CB 0.277 32.156 31.823 0.092 0.000 1.028 170 V HN 0.773 nan 8.190 nan 0.000 0.436 171 G N 4.545 113.379 108.800 0.057 0.000 2.553 171 G HA2 -0.197 3.753 3.960 -0.017 0.000 0.242 171 G HA3 -0.197 3.753 3.960 -0.017 0.000 0.242 171 G C 0.030 174.998 174.900 0.113 0.000 1.277 171 G CA 0.309 45.443 45.100 0.057 0.000 0.910 171 G HN 0.553 nan 8.290 nan 0.000 0.576 172 D N 2.128 122.600 120.400 0.120 0.000 2.368 172 D HA 0.488 5.118 4.640 -0.017 0.000 0.218 172 D C 1.196 177.704 176.300 0.346 0.000 1.112 172 D CA 1.334 55.438 54.000 0.173 0.000 0.834 172 D CB 0.412 41.259 40.800 0.078 0.000 0.953 172 D HN 0.964 nan 8.370 nan 0.000 0.505 173 E N 0.510 120.870 120.200 0.267 0.000 2.227 173 E HA 0.540 4.880 4.350 -0.017 0.000 0.268 173 E C -0.183 176.382 176.600 -0.059 0.000 0.907 173 E CA -0.747 55.730 56.400 0.128 0.000 0.786 173 E CB 1.460 31.182 29.700 0.036 0.000 1.191 173 E HN 0.059 nan 8.360 nan 0.000 0.411 174 I N 2.300 122.612 120.570 -0.430 0.000 2.618 174 I HA 0.310 4.469 4.170 -0.017 0.000 0.284 174 I C 1.010 176.990 176.117 -0.228 0.000 1.146 174 I CA 0.369 61.339 61.300 -0.550 0.000 1.425 174 I CB 1.093 38.701 38.000 -0.652 0.000 1.383 174 I HN 0.754 nan 8.210 nan 0.000 0.562 175 T N 2.730 117.194 114.554 -0.149 0.000 2.910 175 T HA 0.457 4.796 4.350 -0.017 0.000 0.287 175 T C 1.078 175.725 174.700 -0.089 0.000 1.050 175 T CA -0.939 61.108 62.100 -0.089 0.000 1.011 175 T CB 1.108 69.956 68.868 -0.034 0.000 1.195 175 T HN 0.407 nan 8.240 nan 0.000 0.540 176 L N 0.502 121.680 121.223 -0.076 0.000 2.129 176 L HA -0.136 4.193 4.340 -0.017 0.000 0.212 176 L C 3.189 180.019 176.870 -0.067 0.000 1.087 176 L CA 1.802 56.597 54.840 -0.075 0.000 0.757 176 L CB -1.129 40.890 42.059 -0.068 0.000 0.896 176 L HN 0.956 nan 8.230 nan 0.000 0.434 177 A N 0.267 123.056 122.820 -0.052 0.000 1.892 177 A HA -0.260 4.050 4.320 -0.017 0.000 0.218 177 A C 1.949 179.505 177.584 -0.046 0.000 1.188 177 A CA 2.166 54.174 52.037 -0.049 0.000 0.631 177 A CB -0.561 18.429 19.000 -0.017 0.000 0.822 177 A HN 0.461 nan 8.150 nan 0.000 0.447 178 D N -0.320 120.060 120.400 -0.032 0.000 2.178 178 D HA -0.081 4.549 4.640 -0.017 0.000 0.202 178 D C 2.011 178.277 176.300 -0.056 0.000 0.974 178 D CA 1.371 55.359 54.000 -0.019 0.000 0.841 178 D CB -0.299 40.484 40.800 -0.028 0.000 0.953 178 D HN 0.268 nan 8.370 nan 0.000 0.478 179 V N 1.094 120.962 119.914 -0.078 0.000 2.407 179 V HA -0.237 3.872 4.120 -0.017 0.000 0.248 179 V C 2.687 178.730 176.094 -0.084 0.000 1.055 179 V CA 1.219 63.471 62.300 -0.080 0.000 1.049 179 V CB -0.406 31.368 31.823 -0.082 0.000 0.662 179 V HN 0.306 nan 8.190 nan 0.000 0.455 180 C N -0.811 118.438 119.300 -0.084 0.000 2.450 180 C HA -0.007 4.443 4.460 -0.017 0.000 0.279 180 C C 2.577 177.498 174.990 -0.114 0.000 1.335 180 C CA 0.558 59.519 59.018 -0.094 0.000 1.749 180 C CB -0.780 26.900 27.740 -0.099 0.000 1.963 180 C HN 0.594 nan 8.230 nan 0.000 0.501 181 L N 0.860 122.021 121.223 -0.104 0.000 2.027 181 L HA -0.049 4.280 4.340 -0.017 0.000 0.206 181 L C 2.484 179.307 176.870 -0.080 0.000 1.074 181 L CA 1.904 56.690 54.840 -0.090 0.000 0.745 181 L CB -0.761 41.282 42.059 -0.027 0.000 0.898 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 V N 0.615 120.454 119.914 -0.124 0.000 2.255 182 V HA -0.188 3.921 4.120 -0.017 0.000 0.247 182 V C -0.198 175.480 176.094 -0.694 0.000 1.051 182 V CA 2.366 64.491 62.300 -0.293 0.000 1.018 182 V CB -1.827 29.771 31.823 -0.375 0.000 0.641 182 V HN 0.367 nan 8.190 nan 0.000 0.445 183 P HA -0.025 nan 4.420 nan 0.000 0.223 183 P C 1.410 178.661 177.300 -0.082 0.000 1.151 183 P CA 1.497 64.436 63.100 -0.268 0.000 0.787 183 P CB -0.077 31.620 31.700 -0.006 0.000 0.788 184 A N -0.638 122.131 122.820 -0.084 0.000 1.970 184 A HA -0.074 4.236 4.320 -0.017 0.000 0.216 184 A C 2.212 179.864 177.584 0.112 0.000 1.170 184 A CA 1.163 53.221 52.037 0.036 0.000 0.645 184 A CB -1.514 17.493 19.000 0.010 0.000 0.816 184 A HN 0.006 nan 8.150 nan 0.000 0.447 185 V N -1.356 118.542 119.914 -0.027 0.000 2.295 185 V HA -0.257 3.852 4.120 -0.017 0.000 0.246 185 V C 2.405 178.400 176.094 -0.165 0.000 1.049 185 V CA 1.627 63.767 62.300 -0.266 0.000 1.024 185 V CB -0.962 30.387 31.823 -0.789 0.000 0.648 185 V HN 0.767 nan 8.190 nan 0.000 0.447 186 W N 0.320 121.559 121.300 -0.101 0.000 2.318 186 W HA -0.197 4.451 4.660 -0.021 0.000 0.313 186 W C 2.739 179.116 176.519 -0.236 0.000 1.221 186 W CA 1.698 58.966 57.345 -0.127 0.000 1.266 186 W CB -1.512 27.842 29.460 -0.175 0.000 1.150 186 W HN 0.322 nan 8.180 nan 0.000 0.496 187 A N 0.268 123.113 122.820 0.041 0.000 1.898 187 A HA 0.038 4.347 4.320 -0.017 0.000 0.216 187 A C 2.249 179.809 177.584 -0.040 0.000 1.181 187 A CA 2.628 54.642 52.037 -0.039 0.000 0.620 187 A CB -1.092 17.903 19.000 -0.008 0.000 0.819 187 A HN 0.130 nan 8.150 nan 0.000 0.442 188 A N -0.117 122.675 122.820 -0.047 0.000 1.902 188 A HA -0.165 4.145 4.320 -0.017 0.000 0.217 188 A C 1.907 179.422 177.584 -0.117 0.000 1.181 188 A CA 1.586 53.556 52.037 -0.111 0.000 0.623 188 A CB -0.524 18.291 19.000 -0.309 0.000 0.818 188 A HN 0.624 nan 8.150 nan 0.000 0.443 189 E N -0.821 119.315 120.200 -0.106 0.000 2.153 189 E HA -0.209 4.130 4.350 -0.017 0.000 0.194 189 E C 2.226 178.815 176.600 -0.019 0.000 0.988 189 E CA 1.061 57.429 56.400 -0.053 0.000 0.811 189 E CB -0.172 29.532 29.700 0.006 0.000 0.746 189 E HN 0.628 nan 8.360 nan 0.000 0.466 190 R N 1.198 121.675 120.500 -0.037 0.000 2.120 190 R HA -0.114 4.215 4.340 -0.017 0.000 0.234 190 R C 2.036 178.327 176.300 -0.016 0.000 1.123 190 R CA 1.397 57.473 56.100 -0.040 0.000 0.975 190 R CB -0.018 30.218 30.300 -0.106 0.000 0.866 190 R HN 0.176 nan 8.270 nan 0.000 0.446 191 V N -2.357 117.547 119.914 -0.016 0.000 3.499 191 V HA 0.400 4.510 4.120 -0.017 0.000 0.308 191 V C 0.819 176.915 176.094 0.003 0.000 1.319 191 V CA 0.375 62.677 62.300 0.004 0.000 1.194 191 V CB -0.131 31.704 31.823 0.020 0.000 1.072 191 V HN 0.422 nan 8.190 nan 0.000 0.426 192 G N 0.170 108.967 108.800 -0.005 0.000 2.143 192 G HA2 -0.330 3.620 3.960 -0.017 0.000 0.248 192 G HA3 -0.330 3.620 3.960 -0.017 0.000 0.248 192 G C 0.056 174.945 174.900 -0.018 0.000 0.991 192 G CA 0.463 45.560 45.100 -0.003 0.000 0.689 192 G HN 0.664 nan 8.290 nan 0.000 0.522 193 M N 0.917 120.491 119.600 -0.044 0.000 2.248 193 M HA 0.239 4.708 4.480 -0.017 0.000 0.345 193 M C -0.067 176.197 176.300 -0.060 0.000 1.243 193 M CA 0.095 55.360 55.300 -0.059 0.000 1.090 193 M CB 0.364 32.880 32.600 -0.141 0.000 1.683 193 M HN 0.149 nan 8.290 nan 0.000 0.450 194 D N 4.581 124.960 120.400 -0.035 0.000 2.380 194 D HA 0.097 4.727 4.640 -0.017 0.000 0.230 194 D C 0.582 176.857 176.300 -0.042 0.000 1.154 194 D CA -0.275 53.696 54.000 -0.049 0.000 0.859 194 D CB 0.737 41.496 40.800 -0.069 0.000 1.045 194 D HN 0.604 nan 8.370 nan 0.000 0.495 195 L N 4.604 125.801 121.223 -0.044 0.000 2.191 195 L HA -0.023 4.307 4.340 -0.017 0.000 0.212 195 L C 2.033 178.925 176.870 0.037 0.000 1.103 195 L CA 1.723 56.562 54.840 -0.001 0.000 0.769 195 L CB -0.508 41.502 42.059 -0.082 0.000 0.908 195 L HN 0.527 nan 8.230 nan 0.000 0.438 196 A N -0.827 121.975 122.820 -0.030 0.000 2.125 196 A HA -0.179 4.131 4.320 -0.017 0.000 0.219 196 A C 2.302 179.800 177.584 -0.144 0.000 1.156 196 A CA 1.159 53.169 52.037 -0.045 0.000 0.671 196 A CB -0.559 18.419 19.000 -0.037 0.000 0.794 196 A HN 0.487 nan 8.150 nan 0.000 0.459 197 R N -1.701 118.599 120.500 -0.333 0.000 2.241 197 R HA -0.065 4.264 4.340 -0.017 0.000 0.224 197 R C -0.643 175.184 176.300 -0.789 0.000 1.101 197 R CA 0.709 56.397 56.100 -0.687 0.000 0.995 197 R CB -0.147 29.481 30.300 -1.119 0.000 0.870 197 R HN 0.519 nan 8.270 nan 0.000 0.463 198 F N 0.334 120.291 119.950 0.012 0.000 2.564 198 F HA 0.303 4.821 4.527 -0.016 0.000 0.361 198 F C -1.693 174.139 175.800 0.053 0.000 1.161 198 F CA -2.849 55.181 58.000 0.049 0.000 1.198 198 F CB 1.528 40.586 39.000 0.097 0.000 1.424 198 F HN -0.192 nan 8.300 nan 0.000 0.517 199 P HA -0.100 nan 4.420 nan 0.000 0.219 199 P C 1.618 178.989 177.300 0.118 0.000 1.150 199 P CA 1.409 64.570 63.100 0.101 0.000 0.814 199 P CB 0.722 32.454 31.700 0.053 0.000 0.787 200 I N -0.502 120.147 120.570 0.130 0.000 2.333 200 I HA -0.142 4.018 4.170 -0.017 0.000 0.246 200 I C 2.272 178.471 176.117 0.136 0.000 1.106 200 I CA 1.385 62.751 61.300 0.110 0.000 1.411 200 I CB -1.156 36.900 38.000 0.093 0.000 1.082 200 I HN -0.056 nan 8.210 nan 0.000 0.420 201 T N 0.737 115.398 114.554 0.179 0.000 2.720 201 T HA -0.272 4.068 4.350 -0.017 0.000 0.268 201 T C 1.914 176.752 174.700 0.230 0.000 1.037 201 T CA 1.700 63.923 62.100 0.205 0.000 1.144 201 T CB -0.214 68.816 68.868 0.269 0.000 0.864 201 T HN 0.283 nan 8.240 nan 0.000 0.444 202 K N 0.922 121.452 120.400 0.216 0.000 2.026 202 K HA -0.096 4.214 4.320 -0.017 0.000 0.208 202 K C 2.526 179.269 176.600 0.239 0.000 1.048 202 K CA 1.224 57.647 56.287 0.227 0.000 0.929 202 K CB -0.113 32.488 32.500 0.168 0.000 0.713 202 K HN 0.173 nan 8.250 nan 0.000 0.439 203 R N 0.346 120.940 120.500 0.156 0.000 2.091 203 R HA -0.134 4.196 4.340 -0.017 0.000 0.238 203 R C 1.952 178.311 176.300 0.098 0.000 1.136 203 R CA 1.792 57.954 56.100 0.102 0.000 0.959 203 R CB -0.300 30.032 30.300 0.054 0.000 0.856 203 R HN 0.103 nan 8.270 nan 0.000 0.437 204 V N 0.866 120.856 119.914 0.128 0.000 2.358 204 V HA -0.213 3.897 4.120 -0.017 0.000 0.246 204 V C 2.064 178.286 176.094 0.213 0.000 1.047 204 V CA 1.853 64.238 62.300 0.142 0.000 1.035 204 V CB -0.755 31.165 31.823 0.162 0.000 0.658 204 V HN 0.345 nan 8.190 nan 0.000 0.452 205 F N 1.576 121.579 119.950 0.090 0.000 2.065 205 F HA -0.241 4.276 4.527 -0.018 0.000 0.298 205 F C 2.378 178.238 175.800 0.100 0.000 1.112 205 F CA 2.321 60.367 58.000 0.076 0.000 1.212 205 F CB -0.325 38.718 39.000 0.072 0.000 0.975 205 F HN 0.236 nan 8.300 nan 0.000 0.476 206 E N -0.510 119.713 120.200 0.039 0.000 2.106 206 E HA -0.243 4.096 4.350 -0.017 0.000 0.192 206 E C 2.034 178.600 176.600 -0.056 0.000 0.984 206 E CA 1.218 57.574 56.400 -0.073 0.000 0.806 206 E CB -0.240 29.498 29.700 0.064 0.000 0.750 206 E HN 0.437 nan 8.360 nan 0.000 0.458 207 E N 0.572 120.772 120.200 -0.000 0.000 2.110 207 E HA -0.161 4.179 4.350 -0.017 0.000 0.193 207 E C 1.903 178.587 176.600 0.140 0.000 0.988 207 E CA 1.080 57.490 56.400 0.016 0.000 0.804 207 E CB 0.073 29.704 29.700 -0.115 0.000 0.745 207 E HN 0.094 nan 8.360 nan 0.000 0.458 208 M N -0.154 119.534 119.600 0.147 0.000 2.175 208 M HA -0.086 4.384 4.480 -0.017 0.000 0.264 208 M C 2.113 178.413 176.300 -0.001 0.000 1.063 208 M CA 1.116 56.485 55.300 0.115 0.000 1.119 208 M CB -0.626 32.008 32.600 0.057 0.000 1.377 208 M HN 0.234 nan 8.290 nan 0.000 0.415 209 L N -0.478 120.670 121.223 -0.125 0.000 2.456 209 L HA -0.183 4.147 4.340 -0.017 0.000 0.224 209 L C 2.101 178.973 176.870 0.004 0.000 1.148 209 L CA 0.770 55.565 54.840 -0.074 0.000 0.825 209 L CB -0.506 41.449 42.059 -0.174 0.000 0.937 209 L HN 0.309 nan 8.230 nan 0.000 0.450 210 K N -0.273 120.136 120.400 0.016 0.000 2.288 210 K HA -0.024 4.286 4.320 -0.017 0.000 0.201 210 K C 0.344 176.973 176.600 0.048 0.000 1.048 210 K CA 0.278 56.584 56.287 0.033 0.000 0.956 210 K CB 0.162 32.687 32.500 0.041 0.000 0.746 210 K HN 0.183 nan 8.250 nan 0.000 0.461 211 E N 1.019 121.256 120.200 0.062 0.000 2.324 211 E HA -0.041 4.298 4.350 -0.017 0.000 0.271 211 E C 1.186 177.812 176.600 0.044 0.000 1.028 211 E CA 0.374 56.808 56.400 0.057 0.000 0.890 211 E CB 0.968 30.698 29.700 0.050 0.000 1.004 211 E HN 0.334 nan 8.360 nan 0.000 0.431 212 E N 3.530 123.749 120.200 0.031 0.000 2.118 212 E HA -0.219 4.120 4.350 -0.017 0.000 0.195 212 E C 1.908 178.508 176.600 0.001 0.000 0.992 212 E CA 1.769 58.177 56.400 0.013 0.000 0.804 212 E CB -0.373 29.332 29.700 0.009 0.000 0.741 212 E HN 0.570 nan 8.360 nan 0.000 0.458 213 A N 0.166 123.002 122.820 0.027 0.000 1.969 213 A HA 0.080 4.389 4.320 -0.017 0.000 0.218 213 A C 2.685 180.303 177.584 0.056 0.000 1.169 213 A CA 1.644 53.709 52.037 0.047 0.000 0.635 213 A CB -0.265 18.805 19.000 0.116 0.000 0.810 213 A HN 0.465 nan 8.150 nan 0.000 0.445 214 V N -0.264 119.701 119.914 0.085 0.000 2.488 214 V HA -0.192 3.918 4.120 -0.017 0.000 0.246 214 V C 2.664 178.885 176.094 0.211 0.000 1.046 214 V CA 1.709 64.103 62.300 0.156 0.000 1.053 214 V CB -0.658 31.238 31.823 0.122 0.000 0.679 214 V HN 0.499 nan 8.190 nan 0.000 0.458 215 Q N 0.487 120.366 119.800 0.132 0.000 2.061 215 Q HA -0.204 4.125 4.340 -0.017 0.000 0.204 215 Q C 2.274 178.297 176.000 0.039 0.000 0.984 215 Q CA 1.553 57.421 55.803 0.108 0.000 0.846 215 Q CB -0.403 28.350 28.738 0.025 0.000 0.902 215 Q HN 0.591 nan 8.270 nan 0.000 0.421 216 K N 0.186 120.529 120.400 -0.095 0.000 2.209 216 K HA -0.043 4.267 4.320 -0.017 0.000 0.204 216 K C 1.739 178.244 176.600 -0.158 0.000 1.048 216 K CA 1.072 57.203 56.287 -0.260 0.000 0.940 216 K CB -0.017 32.090 32.500 -0.654 0.000 0.729 216 K HN 0.107 nan 8.250 nan 0.000 0.451 217 A N 0.791 123.624 122.820 0.021 0.000 2.251 217 A HA -0.044 4.265 4.320 -0.017 0.000 0.209 217 A C 0.424 178.197 177.584 0.315 0.000 1.187 217 A CA -0.063 52.144 52.037 0.284 0.000 0.823 217 A CB -0.379 18.854 19.000 0.389 0.000 0.846 217 A HN 0.233 nan 8.150 nan 0.000 0.486 218 H N 0.415 119.569 119.070 0.139 0.000 3.001 218 H HA -0.057 4.489 4.556 -0.016 0.000 0.334 218 H C 1.267 176.491 175.328 -0.174 0.000 1.034 218 H CA 0.504 56.524 56.048 -0.046 0.000 1.420 218 H CB 0.298 29.960 29.762 -0.166 0.000 1.405 218 H HN 0.684 nan 8.280 nan 0.000 0.593 219 W N 4.681 125.613 121.300 -0.613 0.000 2.421 219 W HA -0.109 4.543 4.660 -0.014 0.000 0.270 219 W C 0.421 176.995 176.519 0.091 0.000 1.233 219 W CA 0.462 57.673 57.345 -0.224 0.000 1.226 219 W CB -0.289 28.905 29.460 -0.442 0.000 1.121 219 W HN 0.593 nan 8.180 nan 0.000 0.579 220 Q N 0.716 120.207 119.800 -0.515 0.000 2.360 220 Q HA 0.057 4.387 4.340 -0.017 0.000 0.202 220 Q C 0.960 176.758 176.000 -0.337 0.000 0.915 220 Q CA 0.549 55.973 55.803 -0.631 0.000 0.943 220 Q CB 0.150 28.296 28.738 -0.986 0.000 1.064 220 Q HN 0.314 nan 8.270 nan 0.000 0.511 221 K N 0.184 120.482 120.400 -0.170 0.000 2.676 221 K HA 0.172 4.482 4.320 -0.017 0.000 0.205 221 K C -0.359 176.214 176.600 -0.044 0.000 1.084 221 K CA -0.071 56.140 56.287 -0.127 0.000 1.057 221 K CB 0.946 33.373 32.500 -0.121 0.000 0.791 221 K HN 0.000 nan 8.250 nan 0.000 0.484 222 Q N 0.171 119.963 119.800 -0.013 0.000 2.215 222 Q HA 0.175 4.505 4.340 -0.017 0.000 0.256 222 Q C 1.379 177.364 176.000 -0.024 0.000 0.972 222 Q CA 0.148 55.971 55.803 0.034 0.000 0.889 222 Q CB 0.896 29.714 28.738 0.134 0.000 1.281 222 Q HN 0.306 nan 8.270 nan 0.000 0.456 223 E N 1.703 121.901 120.200 -0.004 0.000 2.114 223 E HA -0.236 4.103 4.350 -0.017 0.000 0.199 223 E C 0.847 177.422 176.600 -0.043 0.000 1.008 223 E CA 2.081 58.466 56.400 -0.024 0.000 0.810 223 E CB -0.583 29.114 29.700 -0.004 0.000 0.739 223 E HN 0.744 nan 8.360 nan 0.000 0.456 224 D N -0.558 119.830 120.400 -0.020 0.000 2.339 224 D HA 0.017 4.647 4.640 -0.017 0.000 0.217 224 D C 0.038 176.127 176.300 -0.351 0.000 1.050 224 D CA 0.363 54.331 54.000 -0.054 0.000 0.856 224 D CB -0.578 40.294 40.800 0.119 0.000 0.922 224 D HN 0.209 nan 8.370 nan 0.000 0.518 225 T N 3.573 117.868 114.554 -0.432 0.000 2.829 225 T HA 0.171 4.510 4.350 -0.017 0.000 0.293 225 T C -2.341 172.017 174.700 -0.570 0.000 0.970 225 T CA -0.659 60.962 62.100 -0.799 0.000 1.168 225 T CB 0.972 69.596 68.868 -0.406 0.000 0.911 225 T HN 0.129 nan 8.240 nan 0.000 0.535 226 P HA 0.297 nan 4.420 nan 0.000 0.271 226 P C 1.068 178.250 177.300 -0.197 0.000 1.218 226 P CA -0.105 62.823 63.100 -0.286 0.000 0.780 226 P CB 0.374 31.963 31.700 -0.185 0.000 0.901 227 E N 1.518 121.642 120.200 -0.127 0.000 2.097 227 E HA -0.270 4.069 4.350 -0.017 0.000 0.196 227 E C 1.861 178.410 176.600 -0.084 0.000 1.000 227 E CA 2.488 58.828 56.400 -0.100 0.000 0.804 227 E CB -2.106 27.553 29.700 -0.069 0.000 0.740 227 E HN 0.663 nan 8.360 nan 0.000 0.454 228 D N -0.088 120.279 120.400 -0.056 0.000 2.228 228 D HA 0.094 4.723 4.640 -0.017 0.000 0.203 228 D C 1.979 178.262 176.300 -0.028 0.000 0.988 228 D CA 1.376 55.361 54.000 -0.026 0.000 0.864 228 D CB -0.337 40.467 40.800 0.008 0.000 0.928 228 D HN 0.450 nan 8.370 nan 0.000 0.469 229 L N -1.457 119.729 121.223 -0.061 0.000 2.664 229 L HA 0.223 4.552 4.340 -0.017 0.000 0.233 229 L C 1.235 177.978 176.870 -0.211 0.000 1.113 229 L CA -0.336 54.467 54.840 -0.061 0.000 0.896 229 L CB 0.430 42.534 42.059 0.074 0.000 1.163 229 L HN 0.049 nan 8.230 nan 0.000 0.497 230 R N 1.004 121.382 120.500 -0.203 0.000 2.679 230 R HA 0.433 4.762 4.340 -0.017 0.000 0.268 230 R C -0.093 176.053 176.300 -0.256 0.000 1.044 230 R CA 0.296 56.251 56.100 -0.242 0.000 1.105 230 R CB 0.758 30.947 30.300 -0.186 0.000 0.989 230 R HN 0.129 nan 8.270 nan 0.000 0.447 231 A N 0.000 122.633 122.820 -0.312 0.000 2.254 231 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 231 A CA 0.000 51.860 52.037 -0.296 0.000 0.836 231 A CB 0.000 18.759 19.000 -0.402 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486