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 3k55_1_B DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.279 176.300 -0.034 0.000 2.045 7 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 7 D CB 0.000 40.802 40.800 0.003 0.000 0.688 8 T N 0.464 115.011 114.554 -0.011 0.000 2.975 8 T HA 0.200 4.511 4.350 -0.066 0.000 0.257 8 T C -0.847 173.874 174.700 0.036 0.000 1.003 8 T CA 0.613 62.711 62.100 -0.005 0.000 0.932 8 T CB -0.127 68.757 68.868 0.026 0.000 1.087 8 T HN 0.326 nan 8.240 nan 0.000 0.512 9 D N 1.703 122.131 120.400 0.046 0.000 2.225 9 D HA 0.460 5.060 4.640 -0.066 0.000 0.248 9 D C 0.029 176.344 176.300 0.025 0.000 1.096 9 D CA -0.507 53.558 54.000 0.109 0.000 0.863 9 D CB 0.846 41.713 40.800 0.112 0.000 1.156 9 D HN 0.309 nan 8.370 nan 0.000 0.450 10 L N 0.731 121.947 121.223 -0.011 0.000 2.397 10 L HA 0.477 4.778 4.340 -0.066 0.000 0.266 10 L C 0.561 177.370 176.870 -0.101 0.000 1.040 10 L CA -1.232 53.525 54.840 -0.140 0.000 0.800 10 L CB 0.858 42.719 42.059 -0.330 0.000 1.324 10 L HN 0.277 nan 8.230 nan 0.000 0.469 11 K N 1.855 122.205 120.400 -0.083 0.000 2.478 11 K HA 0.473 4.754 4.320 -0.066 0.000 0.236 11 K C -1.266 175.288 176.600 -0.077 0.000 1.021 11 K CA -0.457 55.801 56.287 -0.048 0.000 1.010 11 K CB 0.901 33.408 32.500 0.011 0.000 1.331 11 K HN 0.236 nan 8.250 nan 0.000 0.470 12 L N 1.188 122.322 121.223 -0.147 0.000 2.456 12 L HA 0.387 4.688 4.340 -0.066 0.000 0.257 12 L C 0.020 176.824 176.870 -0.110 0.000 1.162 12 L CA -0.693 54.049 54.840 -0.164 0.000 0.808 12 L CB 0.808 42.727 42.059 -0.234 0.000 1.136 12 L HN 0.166 nan 8.230 nan 0.000 0.466 13 V N 0.310 120.138 119.914 -0.143 0.000 2.569 13 V HA 0.392 4.473 4.120 -0.066 0.000 0.301 13 V C -0.297 175.691 176.094 -0.177 0.000 1.044 13 V CA -0.510 61.715 62.300 -0.123 0.000 0.874 13 V CB 1.768 33.545 31.823 -0.076 0.000 1.002 13 V HN 0.795 nan 8.190 nan 0.000 0.424 14 S N 3.990 119.616 115.700 -0.123 0.000 2.617 14 S HA 0.671 5.102 4.470 -0.066 0.000 0.283 14 S C -0.736 173.847 174.600 -0.028 0.000 1.189 14 S CA -0.265 57.872 58.200 -0.104 0.000 1.036 14 S CB 0.830 64.008 63.200 -0.037 0.000 1.014 14 S HN 0.954 nan 8.310 nan 0.000 0.522 15 H N 2.791 121.774 119.070 -0.146 0.000 3.278 15 H HA 0.178 4.695 4.556 -0.066 0.000 0.326 15 H C -1.072 174.260 175.328 0.006 0.000 1.113 15 H CA -0.736 55.273 56.048 -0.066 0.000 1.553 15 H CB 0.412 30.169 29.762 -0.008 0.000 1.997 15 H HN 0.688 nan 8.280 nan 0.000 0.456 16 N N 3.892 122.642 118.700 0.083 0.000 2.440 16 N HA -0.041 4.660 4.740 -0.066 0.000 0.265 16 N C 0.817 176.191 175.510 -0.226 0.000 1.239 16 N CA 0.532 53.527 53.050 -0.092 0.000 0.909 16 N CB 1.178 39.615 38.487 -0.083 0.000 1.066 16 N HN 0.488 nan 8.380 nan 0.000 0.474 17 V N 2.668 122.438 119.914 -0.240 0.000 3.319 17 V HA 0.223 4.304 4.120 -0.066 0.000 0.317 17 V C 0.442 176.500 176.094 -0.060 0.000 1.411 17 V CA -0.536 61.596 62.300 -0.280 0.000 1.112 17 V CB -1.715 29.973 31.823 -0.226 0.000 1.031 17 V HN 0.685 nan 8.190 nan 0.000 0.448 18 Y N 1.813 121.999 120.300 -0.190 0.000 3.054 18 Y HA -0.273 4.238 4.550 -0.065 0.000 0.210 18 Y C 0.401 176.214 175.900 -0.145 0.000 1.212 18 Y CA 0.630 58.643 58.100 -0.145 0.000 1.118 18 Y CB -1.164 37.235 38.460 -0.101 0.000 1.292 18 Y HN 0.525 nan 8.280 nan 0.000 0.533 19 M N 2.981 122.427 119.600 -0.256 0.000 2.754 19 M HA 0.274 4.715 4.480 -0.066 0.000 0.327 19 M C -0.097 176.085 176.300 -0.197 0.000 1.288 19 M CA -0.169 54.976 55.300 -0.258 0.000 1.324 19 M CB 0.122 32.598 32.600 -0.207 0.000 1.169 19 M HN 0.169 nan 8.290 nan 0.000 0.494 20 L N 0.880 121.888 121.223 -0.358 0.000 2.453 20 L HA 0.187 4.488 4.340 -0.066 0.000 0.261 20 L C 1.202 178.052 176.870 -0.033 0.000 1.179 20 L CA -0.213 54.493 54.840 -0.222 0.000 0.813 20 L CB 0.981 42.622 42.059 -0.696 0.000 1.110 20 L HN 0.573 nan 8.230 nan 0.000 0.466 21 S N 0.118 115.878 115.700 0.100 0.000 2.629 21 S HA -0.062 4.369 4.470 -0.066 0.000 0.302 21 S C 1.427 176.120 174.600 0.155 0.000 1.244 21 S CA -0.035 58.240 58.200 0.125 0.000 1.098 21 S CB 0.296 63.570 63.200 0.123 0.000 0.858 21 S HN 0.798 nan 8.310 nan 0.000 0.502 22 T N 2.918 117.517 114.554 0.075 0.000 2.946 22 T HA -0.091 4.219 4.350 -0.066 0.000 0.271 22 T C 1.563 176.339 174.700 0.127 0.000 1.104 22 T CA 1.374 63.534 62.100 0.099 0.000 1.114 22 T CB -0.333 68.566 68.868 0.051 0.000 0.867 22 T HN 0.446 nan 8.240 nan 0.000 0.513 23 V N 0.787 120.758 119.914 0.095 0.000 2.346 23 V HA 0.049 4.130 4.120 -0.066 0.000 0.244 23 V C 2.410 178.507 176.094 0.005 0.000 1.037 23 V CA 1.138 63.472 62.300 0.056 0.000 1.029 23 V CB -0.471 31.374 31.823 0.036 0.000 0.663 23 V HN 0.383 nan 8.190 nan 0.000 0.454 24 L N -1.655 119.547 121.223 -0.035 0.000 2.375 24 L HA 0.125 4.425 4.340 -0.066 0.000 0.215 24 L C 0.057 176.644 176.870 -0.472 0.000 1.108 24 L CA 1.099 55.766 54.840 -0.288 0.000 0.830 24 L CB -0.403 41.387 42.059 -0.448 0.000 0.959 24 L HN 0.319 nan 8.230 nan 0.000 0.457 25 Y N -1.261 119.100 120.300 0.102 0.000 2.535 25 Y HA 0.354 4.864 4.550 -0.067 0.000 0.341 25 Y C -2.026 174.042 175.900 0.280 0.000 1.041 25 Y CA -1.622 56.607 58.100 0.214 0.000 1.307 25 Y CB 1.092 39.614 38.460 0.103 0.000 1.095 25 Y HN -0.098 nan 8.280 nan 0.000 0.534 26 P HA 0.095 nan 4.420 nan 0.000 0.244 26 P C 0.037 177.450 177.300 0.189 0.000 1.191 26 P CA 0.521 63.753 63.100 0.219 0.000 0.829 26 P CB 0.698 32.474 31.700 0.128 0.000 1.008 27 N N -0.332 118.441 118.700 0.122 0.000 3.025 27 N HA 0.131 4.832 4.740 -0.066 0.000 0.315 27 N C -0.763 174.561 175.510 -0.309 0.000 1.511 27 N CA -0.091 52.909 53.050 -0.084 0.000 1.097 27 N CB -0.487 37.896 38.487 -0.173 0.000 1.395 27 N HN 0.197 nan 8.380 nan 0.000 0.511 28 W N -0.871 120.461 121.300 0.053 0.000 2.499 28 W HA 0.303 4.923 4.660 -0.066 0.000 0.362 28 W C 1.226 177.767 176.519 0.037 0.000 0.945 28 W CA -0.744 56.623 57.345 0.038 0.000 1.721 28 W CB 0.280 29.758 29.460 0.029 0.000 1.156 28 W HN 0.270 nan 8.180 nan 0.000 0.547 29 G N 1.559 110.482 108.800 0.204 0.000 2.341 29 G HA2 -0.428 3.492 3.960 -0.066 0.000 0.292 29 G HA3 -0.428 3.492 3.960 -0.066 0.000 0.292 29 G C 0.922 175.909 174.900 0.146 0.000 1.021 29 G CA 0.913 46.120 45.100 0.177 0.000 0.905 29 G HN 0.304 nan 8.290 nan 0.000 0.508 30 Q N -1.380 118.460 119.800 0.067 0.000 2.112 30 Q HA -0.155 4.146 4.340 -0.066 0.000 0.206 30 Q C 2.152 178.084 176.000 -0.113 0.000 0.987 30 Q CA 2.405 58.155 55.803 -0.088 0.000 0.858 30 Q CB -0.290 28.282 28.738 -0.277 0.000 0.905 30 Q HN 0.791 nan 8.270 nan 0.000 0.420 31 Y N 0.534 120.872 120.300 0.063 0.000 2.070 31 Y HA -0.181 4.327 4.550 -0.070 0.000 0.279 31 Y C 2.050 177.981 175.900 0.051 0.000 1.134 31 Y CA 1.317 59.444 58.100 0.045 0.000 1.113 31 Y CB -0.353 38.134 38.460 0.044 0.000 0.981 31 Y HN -0.002 nan 8.280 nan 0.000 0.487 32 K N -0.047 120.498 120.400 0.241 0.000 2.113 32 K HA -0.223 4.057 4.320 -0.066 0.000 0.208 32 K C 2.141 178.822 176.600 0.134 0.000 1.047 32 K CA 1.717 58.103 56.287 0.165 0.000 0.928 32 K CB -0.259 32.329 32.500 0.148 0.000 0.716 32 K HN 0.297 nan 8.250 nan 0.000 0.446 33 R N 0.074 120.649 120.500 0.124 0.000 2.119 33 R HA 0.018 4.319 4.340 -0.066 0.000 0.222 33 R C 2.345 178.699 176.300 0.090 0.000 1.088 33 R CA 0.838 57.006 56.100 0.113 0.000 0.984 33 R CB -0.155 30.217 30.300 0.119 0.000 0.884 33 R HN 0.176 nan 8.270 nan 0.000 0.447 34 A N 1.385 124.240 122.820 0.058 0.000 1.972 34 A HA -0.180 4.101 4.320 -0.066 0.000 0.219 34 A C 1.379 178.993 177.584 0.051 0.000 1.169 34 A CA 1.633 53.684 52.037 0.024 0.000 0.635 34 A CB -0.223 18.770 19.000 -0.012 0.000 0.810 34 A HN 0.138 nan 8.150 nan 0.000 0.446 35 D N 0.043 120.490 120.400 0.078 0.000 2.103 35 D HA -0.079 4.521 4.640 -0.066 0.000 0.199 35 D C 1.960 178.307 176.300 0.078 0.000 0.978 35 D CA 0.831 54.875 54.000 0.073 0.000 0.829 35 D CB -0.410 40.439 40.800 0.081 0.000 0.981 35 D HN 0.409 nan 8.370 nan 0.000 0.464 36 L N 0.675 121.956 121.223 0.098 0.000 2.051 36 L HA -0.207 4.093 4.340 -0.066 0.000 0.214 36 L C 2.499 179.437 176.870 0.114 0.000 1.076 36 L CA 0.896 55.803 54.840 0.112 0.000 0.758 36 L CB -0.309 41.829 42.059 0.130 0.000 0.890 36 L HN 0.084 nan 8.230 nan 0.000 0.433 37 I N -0.550 120.093 120.570 0.122 0.000 2.179 37 I HA -0.216 3.915 4.170 -0.066 0.000 0.242 37 I C 2.614 178.751 176.117 0.034 0.000 1.088 37 I CA 1.468 62.843 61.300 0.126 0.000 1.357 37 I CB -1.006 37.106 38.000 0.185 0.000 1.051 37 I HN 0.308 nan 8.210 nan 0.000 0.409 38 G N 0.119 108.947 108.800 0.046 0.000 2.485 38 G HA2 -0.258 3.662 3.960 -0.066 0.000 0.221 38 G HA3 -0.258 3.662 3.960 -0.066 0.000 0.221 38 G C 1.529 176.439 174.900 0.017 0.000 1.115 38 G CA 0.605 45.726 45.100 0.035 0.000 0.751 38 G HN 0.481 nan 8.290 nan 0.000 0.567 39 Q N 0.171 119.986 119.800 0.026 0.000 2.396 39 Q HA 0.140 4.441 4.340 -0.066 0.000 0.209 39 Q C 1.718 177.728 176.000 0.017 0.000 0.906 39 Q CA 0.198 56.019 55.803 0.029 0.000 0.927 39 Q CB 0.364 29.134 28.738 0.054 0.000 1.069 39 Q HN 0.513 nan 8.270 nan 0.000 0.523 40 S N -0.490 115.203 115.700 -0.012 0.000 2.580 40 S HA 0.040 4.471 4.470 -0.066 0.000 0.261 40 S C 0.992 175.558 174.600 -0.056 0.000 1.366 40 S CA -0.059 58.130 58.200 -0.019 0.000 0.996 40 S CB 1.196 64.346 63.200 -0.083 0.000 0.902 40 S HN 0.079 nan 8.310 nan 0.000 0.566 41 S N 0.793 116.504 115.700 0.020 0.000 2.406 41 S HA 0.010 4.440 4.470 -0.066 0.000 0.224 41 S C 1.579 176.194 174.600 0.025 0.000 1.030 41 S CA 0.869 59.087 58.200 0.030 0.000 0.958 41 S CB -0.783 62.460 63.200 0.071 0.000 0.811 41 S HN 0.904 nan 8.310 nan 0.000 0.489 42 Y N 1.235 121.555 120.300 0.034 0.000 2.256 42 Y HA -0.014 4.497 4.550 -0.064 0.000 0.288 42 Y C 1.922 177.842 175.900 0.033 0.000 1.155 42 Y CA 0.742 58.850 58.100 0.013 0.000 1.203 42 Y CB -0.479 37.963 38.460 -0.029 0.000 0.980 42 Y HN 0.190 nan 8.280 nan 0.000 0.530 43 I N 0.965 121.181 120.570 -0.590 0.000 2.830 43 I HA -0.018 4.113 4.170 -0.066 0.000 0.263 43 I C 0.469 176.603 176.117 0.028 0.000 1.230 43 I CA 0.223 61.315 61.300 -0.346 0.000 1.480 43 I CB -0.498 37.250 38.000 -0.419 0.000 1.095 43 I HN 0.110 nan 8.210 nan 0.000 0.455 44 K N 1.309 121.725 120.400 0.026 0.000 2.118 44 K HA 0.235 4.516 4.320 -0.066 0.000 0.264 44 K C 0.299 176.963 176.600 0.107 0.000 1.000 44 K CA -0.350 55.986 56.287 0.081 0.000 0.929 44 K CB 0.384 32.898 32.500 0.024 0.000 1.021 44 K HN 0.032 nan 8.250 nan 0.000 0.463 45 N N 1.097 119.846 118.700 0.082 0.000 2.815 45 N HA -0.165 4.536 4.740 -0.066 0.000 0.249 45 N C -1.012 174.569 175.510 0.120 0.000 1.114 45 N CA 0.677 53.766 53.050 0.066 0.000 0.717 45 N CB -1.380 37.135 38.487 0.047 0.000 1.074 45 N HN 0.658 nan 8.380 nan 0.000 0.555 46 N N 0.117 118.958 118.700 0.235 0.000 2.671 46 N HA 0.323 5.024 4.740 -0.066 0.000 0.303 46 N C 0.606 176.314 175.510 0.330 0.000 1.277 46 N CA -0.397 52.792 53.050 0.232 0.000 0.933 46 N CB 0.887 39.477 38.487 0.173 0.000 1.190 46 N HN -0.102 nan 8.380 nan 0.000 0.600 47 D N -0.327 120.209 120.400 0.227 0.000 2.431 47 D HA 0.188 4.788 4.640 -0.066 0.000 0.227 47 D C -0.155 176.280 176.300 0.224 0.000 1.030 47 D CA 0.767 54.921 54.000 0.256 0.000 0.897 47 D CB 1.181 42.023 40.800 0.070 0.000 1.058 47 D HN 0.078 nan 8.370 nan 0.000 0.500 48 V N 1.018 120.949 119.914 0.029 0.000 2.932 48 V HA 0.370 4.451 4.120 -0.066 0.000 0.307 48 V C -0.658 175.283 176.094 -0.255 0.000 1.147 48 V CA -0.839 61.405 62.300 -0.092 0.000 0.951 48 V CB 3.139 34.886 31.823 -0.126 0.000 1.031 48 V HN -0.280 nan 8.190 nan 0.000 0.426 49 V N 5.025 124.712 119.914 -0.379 0.000 2.604 49 V HA 0.562 4.643 4.120 -0.066 0.000 0.305 49 V C -0.444 175.405 176.094 -0.408 0.000 1.043 49 V CA -0.478 61.529 62.300 -0.489 0.000 0.888 49 V CB 2.042 33.416 31.823 -0.749 0.000 0.995 49 V HN 0.690 nan 8.190 nan 0.000 0.429 50 I N 4.787 125.131 120.570 -0.377 0.000 2.336 50 I HA 0.455 4.586 4.170 -0.066 0.000 0.292 50 I C -0.795 175.123 176.117 -0.331 0.000 0.991 50 I CA -0.151 61.012 61.300 -0.228 0.000 1.227 50 I CB 1.117 39.066 38.000 -0.084 0.000 1.366 50 I HN 0.388 nan 8.210 nan 0.000 0.466 51 F N 4.513 124.460 119.950 -0.005 0.000 2.432 51 F HA 0.491 4.978 4.527 -0.067 0.000 0.329 51 F C 0.522 176.280 175.800 -0.071 0.000 1.076 51 F CA -0.452 57.526 58.000 -0.037 0.000 1.018 51 F CB 1.129 40.094 39.000 -0.058 0.000 1.201 51 F HN 0.422 nan 8.300 nan 0.000 0.489 52 N N -0.055 118.687 118.700 0.069 0.000 2.509 52 N HA 0.207 4.907 4.740 -0.066 0.000 0.280 52 N C -0.873 174.446 175.510 -0.319 0.000 1.306 52 N CA -0.732 52.234 53.050 -0.140 0.000 0.782 52 N CB 1.679 40.020 38.487 -0.242 0.000 1.493 52 N HN 0.596 nan 8.380 nan 0.000 0.498 53 E N -0.246 119.615 120.200 -0.565 0.000 2.257 53 E HA -0.241 4.070 4.350 -0.066 0.000 0.224 53 E C -0.638 175.465 176.600 -0.829 0.000 1.286 53 E CA 0.343 56.171 56.400 -0.953 0.000 0.716 53 E CB -1.005 28.464 29.700 -0.385 0.000 1.159 53 E HN 0.512 nan 8.360 nan 0.000 0.367 54 A N 0.357 122.787 122.820 -0.650 0.000 3.126 54 A HA 0.375 4.655 4.320 -0.066 0.000 0.268 54 A C 0.553 177.960 177.584 -0.295 0.000 1.605 54 A CA -0.390 51.420 52.037 -0.378 0.000 1.305 54 A CB -0.338 18.517 19.000 -0.241 0.000 1.160 54 A HN 0.227 nan 8.150 nan 0.000 0.609 55 F N 0.134 120.049 119.950 -0.059 0.000 2.147 55 F HA 0.031 4.518 4.527 -0.066 0.000 0.291 55 F C 1.198 176.974 175.800 -0.040 0.000 1.093 55 F CA 0.482 58.462 58.000 -0.034 0.000 1.263 55 F CB -0.489 38.486 39.000 -0.041 0.000 1.036 55 F HN 0.493 nan 8.300 nan 0.000 0.481 56 D N 0.605 121.066 120.400 0.101 0.000 2.450 56 D HA -0.027 4.574 4.640 -0.066 0.000 0.247 56 D C 1.100 177.407 176.300 0.011 0.000 1.162 56 D CA 0.158 54.176 54.000 0.031 0.000 0.879 56 D CB 0.458 41.218 40.800 -0.068 0.000 1.163 56 D HN -0.049 nan 8.370 nan 0.000 0.472 57 N N 3.184 121.910 118.700 0.044 0.000 2.069 57 N HA -0.133 4.568 4.740 -0.066 0.000 0.191 57 N C 1.806 177.344 175.510 0.047 0.000 1.031 57 N CA 1.317 54.396 53.050 0.048 0.000 0.852 57 N CB -0.730 37.793 38.487 0.060 0.000 1.018 57 N HN 0.594 nan 8.380 nan 0.000 0.423 58 G N 0.801 109.653 108.800 0.086 0.000 2.524 58 G HA2 -0.138 3.783 3.960 -0.066 0.000 0.215 58 G HA3 -0.138 3.783 3.960 -0.066 0.000 0.215 58 G C 1.665 176.659 174.900 0.156 0.000 1.239 58 G CA 1.636 46.855 45.100 0.198 0.000 0.798 58 G HN 0.466 nan 8.290 nan 0.000 0.557 59 A N 0.297 123.068 122.820 -0.081 0.000 1.986 59 A HA -0.050 4.231 4.320 -0.066 0.000 0.220 59 A C 2.653 180.167 177.584 -0.117 0.000 1.171 59 A CA 2.350 54.275 52.037 -0.187 0.000 0.640 59 A CB -0.780 17.953 19.000 -0.444 0.000 0.811 59 A HN 0.339 nan 8.150 nan 0.000 0.451 60 S N -0.557 115.078 115.700 -0.108 0.000 2.368 60 S HA -0.232 4.199 4.470 -0.066 0.000 0.226 60 S C 1.824 176.364 174.600 -0.101 0.000 1.044 60 S CA 1.915 60.043 58.200 -0.119 0.000 1.062 60 S CB -0.425 62.736 63.200 -0.064 0.000 0.931 60 S HN 0.717 nan 8.310 nan 0.000 0.440 61 D N 0.315 120.694 120.400 -0.034 0.000 2.097 61 D HA -0.054 4.547 4.640 -0.066 0.000 0.197 61 D C 2.011 178.299 176.300 -0.019 0.000 0.984 61 D CA 0.998 54.986 54.000 -0.020 0.000 0.826 61 D CB -0.150 40.659 40.800 0.015 0.000 0.973 61 D HN 0.087 nan 8.370 nan 0.000 0.460 62 K N 0.176 120.589 120.400 0.020 0.000 2.044 62 K HA -0.147 4.133 4.320 -0.066 0.000 0.210 62 K C 1.920 178.510 176.600 -0.017 0.000 1.049 62 K CA 0.902 57.213 56.287 0.040 0.000 0.927 62 K CB -0.777 31.804 32.500 0.136 0.000 0.713 62 K HN 0.162 nan 8.250 nan 0.000 0.443 63 L N 0.657 121.830 121.223 -0.083 0.000 1.937 63 L HA -0.081 4.220 4.340 -0.066 0.000 0.213 63 L C 1.997 178.764 176.870 -0.173 0.000 1.077 63 L CA 1.749 56.487 54.840 -0.170 0.000 0.758 63 L CB -0.967 40.887 42.059 -0.343 0.000 0.888 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 L N -0.577 120.515 121.223 -0.218 0.000 2.123 64 L HA -0.327 3.973 4.340 -0.066 0.000 0.217 64 L C 2.720 179.571 176.870 -0.031 0.000 1.081 64 L CA 1.665 56.437 54.840 -0.114 0.000 0.772 64 L CB -1.063 40.940 42.059 -0.094 0.000 0.890 64 L HN 0.502 nan 8.230 nan 0.000 0.437 65 S N 0.050 115.730 115.700 -0.032 0.000 2.338 65 S HA -0.159 4.271 4.470 -0.066 0.000 0.218 65 S C 1.780 176.385 174.600 0.009 0.000 1.032 65 S CA 1.575 59.770 58.200 -0.009 0.000 0.999 65 S CB -0.192 63.003 63.200 -0.008 0.000 0.905 65 S HN 0.459 nan 8.310 nan 0.000 0.439 66 N N 1.411 120.117 118.700 0.010 0.000 2.096 66 N HA -0.130 4.571 4.740 -0.066 0.000 0.195 66 N C 1.504 177.049 175.510 0.058 0.000 1.017 66 N CA 1.781 54.847 53.050 0.027 0.000 0.870 66 N CB -0.891 37.611 38.487 0.026 0.000 1.024 66 N HN 0.557 nan 8.380 nan 0.000 0.434 67 V N -1.895 118.076 119.914 0.095 0.000 3.499 67 V HA 0.250 4.330 4.120 -0.066 0.000 0.308 67 V C 1.646 177.862 176.094 0.204 0.000 1.319 67 V CA 0.259 62.678 62.300 0.198 0.000 1.194 67 V CB -0.413 31.586 31.823 0.294 0.000 1.072 67 V HN 0.065 nan 8.190 nan 0.000 0.426 68 K N 0.726 121.186 120.400 0.099 0.000 2.155 68 K HA -0.016 4.265 4.320 -0.066 0.000 0.203 68 K C 2.104 178.721 176.600 0.029 0.000 1.052 68 K CA 0.884 57.211 56.287 0.065 0.000 0.948 68 K CB 0.008 32.517 32.500 0.014 0.000 0.728 68 K HN 0.472 nan 8.250 nan 0.000 0.448 69 K N 0.560 120.965 120.400 0.008 0.000 2.009 69 K HA -0.231 4.049 4.320 -0.066 0.000 0.210 69 K C 2.057 178.610 176.600 -0.079 0.000 1.049 69 K CA 1.861 58.127 56.287 -0.035 0.000 0.929 69 K CB -0.058 32.422 32.500 -0.033 0.000 0.714 69 K HN 0.318 nan 8.250 nan 0.000 0.440 70 E N -0.422 119.701 120.200 -0.128 0.000 2.140 70 E HA -0.078 4.233 4.350 -0.066 0.000 0.191 70 E C -0.241 176.057 176.600 -0.502 0.000 0.973 70 E CA 0.415 56.600 56.400 -0.358 0.000 0.829 70 E CB 0.336 29.725 29.700 -0.518 0.000 0.781 70 E HN 0.225 nan 8.360 nan 0.000 0.466 71 Y N -0.283 120.048 120.300 0.052 0.000 2.915 71 Y HA 0.318 4.823 4.550 -0.074 0.000 0.350 71 Y C -2.142 173.818 175.900 0.099 0.000 1.061 71 Y CA -2.495 55.663 58.100 0.097 0.000 1.179 71 Y CB 1.287 39.808 38.460 0.102 0.000 1.180 71 Y HN 0.109 nan 8.280 nan 0.000 0.605 72 P HA -0.134 nan 4.420 nan 0.000 0.219 72 P C -0.517 176.717 177.300 -0.110 0.000 1.150 72 P CA 1.404 64.473 63.100 -0.051 0.000 0.814 72 P CB 0.128 31.677 31.700 -0.252 0.000 0.787 73 Y N 0.385 120.720 120.300 0.058 0.000 2.504 73 Y HA 0.291 4.822 4.550 -0.031 0.000 0.351 73 Y C 1.043 176.968 175.900 0.041 0.000 0.988 73 Y CA -0.342 57.781 58.100 0.039 0.000 1.239 73 Y CB 0.064 38.551 38.460 0.043 0.000 1.128 73 Y HN -0.026 nan 8.280 nan 0.000 0.525 74 Q N 1.153 121.009 119.800 0.094 0.000 2.445 74 Q HA 0.600 4.901 4.340 -0.066 0.000 0.281 74 Q C -0.485 175.495 176.000 -0.034 0.000 1.101 74 Q CA -1.234 54.600 55.803 0.051 0.000 0.833 74 Q CB 2.449 31.203 28.738 0.027 0.000 1.416 74 Q HN 0.665 nan 8.270 nan 0.000 0.451 75 T N -2.478 112.037 114.554 -0.066 0.000 2.942 75 T HA 0.656 4.967 4.350 -0.066 0.000 0.289 75 T C -2.531 171.978 174.700 -0.320 0.000 1.044 75 T CA -2.086 59.858 62.100 -0.260 0.000 1.023 75 T CB 1.299 70.083 68.868 -0.141 0.000 1.123 75 T HN 0.179 nan 8.240 nan 0.000 0.512 76 P HA 0.281 nan 4.420 nan 0.000 0.274 76 P C -0.658 176.672 177.300 0.050 0.000 1.264 76 P CA -0.659 62.227 63.100 -0.358 0.000 0.795 76 P CB 0.236 31.567 31.700 -0.615 0.000 1.064 77 V N 1.724 121.740 119.914 0.170 0.000 2.488 77 V HA 0.040 4.121 4.120 -0.066 0.000 0.277 77 V C 0.607 176.950 176.094 0.414 0.000 1.046 77 V CA -0.548 61.903 62.300 0.252 0.000 0.986 77 V CB 0.451 32.357 31.823 0.138 0.000 0.989 77 V HN 0.396 nan 8.190 nan 0.000 0.475 78 L N 6.053 127.508 121.223 0.387 0.000 2.653 78 L HA 0.274 4.575 4.340 -0.066 0.000 0.288 78 L C 1.291 178.252 176.870 0.152 0.000 1.243 78 L CA 1.706 56.666 54.840 0.200 0.000 0.906 78 L CB -0.310 41.784 42.059 0.059 0.000 1.154 78 L HN 1.045 nan 8.230 nan 0.000 0.498 79 G N 3.296 112.152 108.800 0.094 0.000 2.187 79 G HA2 -0.410 3.510 3.960 -0.066 0.000 0.261 79 G HA3 -0.410 3.510 3.960 -0.066 0.000 0.261 79 G C 1.122 176.162 174.900 0.233 0.000 1.000 79 G CA 0.923 46.131 45.100 0.179 0.000 0.718 79 G HN 0.910 nan 8.290 nan 0.000 0.519 80 R N 0.546 121.225 120.500 0.299 0.000 2.057 80 R HA 0.369 4.669 4.340 -0.066 0.000 0.224 80 R C 1.660 178.141 176.300 0.301 0.000 1.136 80 R CA 1.865 58.113 56.100 0.246 0.000 0.968 80 R CB 0.024 30.452 30.300 0.212 0.000 0.863 80 R HN 0.893 nan 8.270 nan 0.000 0.433 81 S N -1.897 114.023 115.700 0.366 0.000 2.638 81 S HA 0.181 4.612 4.470 -0.066 0.000 0.274 81 S C -0.198 174.544 174.600 0.237 0.000 1.157 81 S CA -0.929 57.455 58.200 0.308 0.000 0.826 81 S CB 1.663 64.977 63.200 0.190 0.000 1.139 81 S HN 0.271 nan 8.310 nan 0.000 0.474 82 Q N 0.711 120.531 119.800 0.033 0.000 2.403 82 Q HA 0.227 4.528 4.340 -0.066 0.000 0.203 82 Q C -0.063 176.021 176.000 0.141 0.000 0.932 82 Q CA 0.113 55.870 55.803 -0.076 0.000 0.945 82 Q CB 0.178 28.744 28.738 -0.287 0.000 1.045 82 Q HN 0.658 nan 8.270 nan 0.000 0.511 83 S N -0.213 115.568 115.700 0.135 0.000 2.586 83 S HA 0.522 4.953 4.470 -0.066 0.000 0.274 83 S C 1.035 175.623 174.600 -0.021 0.000 1.281 83 S CA -0.045 58.191 58.200 0.059 0.000 1.035 83 S CB 1.471 64.686 63.200 0.025 0.000 0.962 83 S HN 0.484 nan 8.310 nan 0.000 0.512 84 G N 0.502 109.257 108.800 -0.075 0.000 2.176 84 G HA2 -0.229 3.692 3.960 -0.066 0.000 0.253 84 G HA3 -0.229 3.692 3.960 -0.066 0.000 0.253 84 G C -0.392 174.311 174.900 -0.328 0.000 0.979 84 G CA -0.333 44.629 45.100 -0.230 0.000 0.641 84 G HN 0.635 nan 8.290 nan 0.000 0.530 85 W N 0.518 121.814 121.300 -0.007 0.000 2.520 85 W HA 0.644 5.290 4.660 -0.024 0.000 0.323 85 W C 0.707 177.232 176.519 0.011 0.000 1.062 85 W CA -0.758 56.588 57.345 0.001 0.000 1.215 85 W CB 1.202 30.642 29.460 -0.034 0.000 1.340 85 W HN -0.094 nan 8.180 nan 0.000 0.516 86 D N 1.189 121.773 120.400 0.306 0.000 2.219 86 D HA -0.076 4.525 4.640 -0.066 0.000 0.205 86 D C 0.206 176.611 176.300 0.175 0.000 0.970 86 D CA 1.460 55.583 54.000 0.203 0.000 0.851 86 D CB 0.369 41.291 40.800 0.203 0.000 0.943 86 D HN 0.230 nan 8.370 nan 0.000 0.488 87 K N -1.322 119.193 120.400 0.193 0.000 2.578 87 K HA 0.276 4.556 4.320 -0.066 0.000 0.269 87 K C -1.680 174.911 176.600 -0.015 0.000 0.941 87 K CA -0.431 55.911 56.287 0.092 0.000 0.847 87 K CB 2.048 34.619 32.500 0.118 0.000 1.397 87 K HN -0.285 nan 8.250 nan 0.000 0.422 88 T N 2.808 117.296 114.554 -0.110 0.000 3.008 88 T HA 0.246 4.556 4.350 -0.066 0.000 0.328 88 T C -1.165 173.392 174.700 -0.239 0.000 1.020 88 T CA -0.837 61.099 62.100 -0.273 0.000 1.043 88 T CB 0.691 69.335 68.868 -0.373 0.000 1.010 88 T HN 0.586 nan 8.240 nan 0.000 0.466 89 E N 1.921 121.948 120.200 -0.288 0.000 2.339 89 E HA 0.818 5.128 4.350 -0.066 0.000 0.262 89 E C 0.408 176.655 176.600 -0.588 0.000 0.934 89 E CA -1.333 54.889 56.400 -0.296 0.000 0.802 89 E CB 1.832 31.458 29.700 -0.122 0.000 1.275 89 E HN 0.732 nan 8.360 nan 0.000 0.427 90 G N 0.443 108.937 108.800 -0.510 0.000 2.615 90 G HA2 -0.242 3.678 3.960 -0.066 0.000 0.218 90 G HA3 -0.242 3.678 3.960 -0.066 0.000 0.218 90 G C -0.327 174.438 174.900 -0.224 0.000 1.339 90 G CA -0.204 44.577 45.100 -0.532 0.000 0.884 90 G HN 0.478 nan 8.290 nan 0.000 0.559 91 S N 0.545 116.166 115.700 -0.133 0.000 3.697 91 S HA 0.314 4.745 4.470 -0.066 0.000 0.207 91 S C 0.152 174.726 174.600 -0.043 0.000 1.459 91 S CA 0.047 58.218 58.200 -0.050 0.000 1.122 91 S CB -0.349 62.845 63.200 -0.010 0.000 1.311 91 S HN 0.741 nan 8.310 nan 0.000 0.487 92 Y N 2.465 122.665 120.300 -0.167 0.000 2.632 92 Y HA 0.206 4.716 4.550 -0.066 0.000 0.329 92 Y C 0.440 176.289 175.900 -0.085 0.000 1.174 92 Y CA 0.347 58.360 58.100 -0.145 0.000 1.469 92 Y CB 0.318 38.673 38.460 -0.175 0.000 1.242 92 Y HN 0.285 nan 8.280 nan 0.000 0.540 93 S N 3.544 118.840 115.700 -0.674 0.000 2.503 93 S HA 0.376 4.807 4.470 -0.066 0.000 0.301 93 S C 0.344 174.536 174.600 -0.679 0.000 1.087 93 S CA -0.548 57.358 58.200 -0.490 0.000 1.042 93 S CB 1.666 64.709 63.200 -0.261 0.000 1.043 93 S HN 0.833 nan 8.310 nan 0.000 0.489 94 S N 1.694 117.215 115.700 -0.298 0.000 2.458 94 S HA -0.010 4.420 4.470 -0.066 0.000 0.223 94 S C 1.700 176.228 174.600 -0.120 0.000 1.019 94 S CA 1.077 59.185 58.200 -0.155 0.000 0.937 94 S CB -0.060 63.166 63.200 0.044 0.000 0.788 94 S HN 0.942 nan 8.310 nan 0.000 0.511 95 T N 0.921 115.409 114.554 -0.111 0.000 3.272 95 T HA 0.271 4.582 4.350 -0.066 0.000 0.250 95 T C 0.392 175.036 174.700 -0.095 0.000 1.082 95 T CA -0.318 61.734 62.100 -0.079 0.000 0.968 95 T CB -0.804 68.030 68.868 -0.056 0.000 1.015 95 T HN 0.132 nan 8.240 nan 0.000 0.563 96 V N -1.973 117.865 119.914 -0.128 0.000 2.966 96 V HA 0.903 4.983 4.120 -0.066 0.000 0.317 96 V C 1.707 177.737 176.094 -0.107 0.000 1.070 96 V CA -0.717 61.510 62.300 -0.122 0.000 1.008 96 V CB 0.578 32.315 31.823 -0.143 0.000 1.070 96 V HN 0.179 nan 8.190 nan 0.000 0.457 97 A N 0.947 123.701 122.820 -0.110 0.000 1.841 97 A HA 0.041 4.322 4.320 -0.066 0.000 0.214 97 A C 1.187 178.713 177.584 -0.097 0.000 1.195 97 A CA 1.833 53.807 52.037 -0.106 0.000 0.611 97 A CB -0.456 18.464 19.000 -0.133 0.000 0.835 97 A HN 0.998 nan 8.150 nan 0.000 0.443 98 E N -0.719 119.405 120.200 -0.125 0.000 2.299 98 E HA 0.448 4.758 4.350 -0.066 0.000 0.260 98 E C -0.915 175.664 176.600 -0.035 0.000 0.944 98 E CA -0.365 55.967 56.400 -0.113 0.000 0.815 98 E CB 1.226 30.747 29.700 -0.298 0.000 1.252 98 E HN 0.499 nan 8.360 nan 0.000 0.418 99 D N -0.492 119.964 120.400 0.094 0.000 2.469 99 D HA 0.306 4.906 4.640 -0.066 0.000 0.278 99 D C 1.000 177.475 176.300 0.291 0.000 1.231 99 D CA -0.325 53.772 54.000 0.163 0.000 1.075 99 D CB 0.103 41.023 40.800 0.200 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.453 106.498 108.800 0.253 0.000 2.712 100 G HA2 0.289 4.209 3.960 -0.066 0.000 0.212 100 G HA3 0.289 4.209 3.960 -0.066 0.000 0.212 100 G C 1.203 176.310 174.900 0.344 0.000 1.142 100 G CA 0.017 45.285 45.100 0.279 0.000 0.789 100 G HN 1.092 nan 8.290 nan 0.000 0.535 101 G N -0.898 108.039 108.800 0.228 0.000 2.283 101 G HA2 -0.197 3.724 3.960 -0.066 0.000 0.280 101 G HA3 -0.197 3.724 3.960 -0.066 0.000 0.280 101 G C 0.015 174.860 174.900 -0.091 0.000 1.029 101 G CA 0.447 45.430 45.100 -0.194 0.000 0.840 101 G HN 0.765 nan 8.290 nan 0.000 0.505 102 V N -0.191 119.770 119.914 0.078 0.000 2.495 102 V HA 0.901 4.981 4.120 -0.066 0.000 0.298 102 V C 0.384 176.587 176.094 0.181 0.000 1.031 102 V CA -0.048 62.328 62.300 0.127 0.000 0.871 102 V CB 1.670 33.588 31.823 0.158 0.000 0.988 102 V HN 1.339 nan 8.190 nan 0.000 0.432 103 A N 5.359 128.302 122.820 0.206 0.000 2.572 103 A HA 0.923 5.204 4.320 -0.066 0.000 0.295 103 A C -1.318 176.407 177.584 0.236 0.000 1.072 103 A CA -0.539 51.638 52.037 0.232 0.000 0.691 103 A CB 1.544 20.650 19.000 0.178 0.000 1.291 103 A HN 0.700 nan 8.150 nan 0.000 0.404 104 I N 1.786 122.469 120.570 0.190 0.000 2.406 104 I HA 0.526 4.656 4.170 -0.066 0.000 0.290 104 I C -0.001 176.184 176.117 0.112 0.000 0.999 104 I CA -0.974 60.400 61.300 0.123 0.000 1.124 104 I CB 1.923 39.980 38.000 0.095 0.000 1.289 104 I HN 0.629 nan 8.210 nan 0.000 0.441 105 V N 2.439 122.405 119.914 0.087 0.000 3.093 105 V HA 0.890 4.970 4.120 -0.066 0.000 0.320 105 V C -0.313 175.826 176.094 0.076 0.000 1.093 105 V CA -0.391 61.971 62.300 0.104 0.000 1.016 105 V CB 1.900 33.807 31.823 0.139 0.000 1.096 105 V HN 0.777 nan 8.190 nan 0.000 0.452 106 S N 0.238 116.078 115.700 0.233 0.000 2.542 106 S HA 0.407 4.838 4.470 -0.066 0.000 0.276 106 S C 0.114 174.972 174.600 0.431 0.000 1.148 106 S CA -0.148 58.227 58.200 0.291 0.000 0.886 106 S CB 2.016 65.312 63.200 0.161 0.000 1.109 106 S HN 1.083 nan 8.310 nan 0.000 0.458 107 K N 2.304 122.965 120.400 0.435 0.000 2.103 107 K HA 0.142 4.423 4.320 -0.066 0.000 0.204 107 K C -0.289 176.283 176.600 -0.047 0.000 1.052 107 K CA 1.178 57.576 56.287 0.185 0.000 0.945 107 K CB -0.058 32.504 32.500 0.103 0.000 0.722 107 K HN 0.657 nan 8.250 nan 0.000 0.443 108 Y N 0.366 120.576 120.300 -0.150 0.000 2.488 108 Y HA 0.330 4.841 4.550 -0.066 0.000 0.325 108 Y C -2.125 173.251 175.900 -0.875 0.000 1.204 108 Y CA -3.356 54.494 58.100 -0.417 0.000 1.229 108 Y CB 0.815 39.133 38.460 -0.237 0.000 1.274 108 Y HN -0.085 nan 8.280 nan 0.000 0.493 109 P HA 0.018 nan 4.420 nan 0.000 0.265 109 P C -0.754 176.363 177.300 -0.306 0.000 1.193 109 P CA 0.555 63.062 63.100 -0.989 0.000 0.765 109 P CB 0.343 31.821 31.700 -0.370 0.000 0.823 110 I N 4.371 124.915 120.570 -0.043 0.000 2.291 110 I HA 0.105 4.236 4.170 -0.066 0.000 0.290 110 I C 1.537 177.676 176.117 0.036 0.000 1.050 110 I CA -0.437 60.869 61.300 0.011 0.000 1.245 110 I CB 0.963 39.010 38.000 0.078 0.000 1.405 110 I HN 0.257 nan 8.210 nan 0.000 0.478 111 K N 4.047 124.448 120.400 0.001 0.000 2.097 111 K HA -0.020 4.261 4.320 -0.066 0.000 0.205 111 K C 0.541 177.189 176.600 0.079 0.000 1.050 111 K CA 1.210 57.518 56.287 0.036 0.000 0.938 111 K CB 0.106 32.616 32.500 0.017 0.000 0.718 111 K HN 0.605 nan 8.250 nan 0.000 0.442 112 E N 0.538 120.793 120.200 0.091 0.000 2.308 112 E HA 0.170 4.481 4.350 -0.066 0.000 0.275 112 E C -1.579 175.133 176.600 0.187 0.000 0.890 112 E CA -0.593 55.911 56.400 0.172 0.000 0.754 112 E CB 1.490 31.353 29.700 0.272 0.000 1.207 112 E HN -0.041 nan 8.360 nan 0.000 0.426 113 K N 4.728 125.280 120.400 0.253 0.000 2.397 113 K HA 0.597 4.878 4.320 -0.066 0.000 0.253 113 K C -0.755 176.157 176.600 0.520 0.000 0.932 113 K CA -0.765 55.733 56.287 0.352 0.000 0.795 113 K CB 1.611 34.263 32.500 0.254 0.000 1.159 113 K HN 0.354 nan 8.250 nan 0.000 0.424 114 I N 2.926 123.822 120.570 0.542 0.000 2.533 114 I HA 0.166 4.297 4.170 -0.066 0.000 0.290 114 I C -0.502 175.551 176.117 -0.107 0.000 1.056 114 I CA -0.972 60.518 61.300 0.317 0.000 1.057 114 I CB 2.483 40.729 38.000 0.410 0.000 1.240 114 I HN 0.742 nan 8.210 nan 0.000 0.423 115 Q N 5.193 124.630 119.800 -0.605 0.000 2.248 115 Q HA 0.547 4.847 4.340 -0.066 0.000 0.263 115 Q C -1.141 174.420 176.000 -0.732 0.000 1.007 115 Q CA -0.744 54.490 55.803 -0.949 0.000 0.877 115 Q CB 2.840 30.629 28.738 -1.581 0.000 1.315 115 Q HN 0.562 nan 8.270 nan 0.000 0.454 116 H N 1.133 119.601 119.070 -1.004 0.000 3.018 116 H HA 0.349 4.865 4.556 -0.067 0.000 0.334 116 H C -1.872 172.936 175.328 -0.866 0.000 0.983 116 H CA -0.480 54.952 56.048 -1.026 0.000 1.363 116 H CB 1.734 30.407 29.762 -1.816 0.000 1.668 116 H HN 0.551 nan 8.280 nan 0.000 0.513 117 V N 6.644 126.233 119.914 -0.541 0.000 2.407 117 V HA 0.146 4.227 4.120 -0.066 0.000 0.278 117 V C 0.210 176.228 176.094 -0.128 0.000 1.037 117 V CA -0.521 61.589 62.300 -0.317 0.000 0.900 117 V CB 0.355 32.077 31.823 -0.168 0.000 0.983 117 V HN 0.476 nan 8.190 nan 0.000 0.459 118 F N 4.063 124.080 119.950 0.112 0.000 2.607 118 F HA 0.101 4.591 4.527 -0.062 0.000 0.374 118 F C 1.576 177.427 175.800 0.084 0.000 1.104 118 F CA 0.063 58.160 58.000 0.162 0.000 1.296 118 F CB 0.269 39.338 39.000 0.115 0.000 1.085 118 F HN 0.500 nan 8.300 nan 0.000 0.584 119 K N 0.723 121.312 120.400 0.314 0.000 2.167 119 K HA 0.020 4.301 4.320 -0.066 0.000 0.203 119 K C 0.437 177.111 176.600 0.124 0.000 1.052 119 K CA 0.764 57.148 56.287 0.161 0.000 0.956 119 K CB -0.006 32.577 32.500 0.138 0.000 0.735 119 K HN 0.495 nan 8.250 nan 0.000 0.451 120 S N 0.166 115.942 115.700 0.127 0.000 2.617 120 S HA 0.603 5.034 4.470 -0.066 0.000 0.283 120 S C 0.027 174.668 174.600 0.069 0.000 1.189 120 S CA -0.845 57.395 58.200 0.066 0.000 1.036 120 S CB 1.958 65.164 63.200 0.011 0.000 1.014 120 S HN 0.337 nan 8.310 nan 0.000 0.522 121 G N -0.103 108.732 108.800 0.059 0.000 2.715 121 G HA2 0.447 4.367 3.960 -0.066 0.000 0.297 121 G HA3 0.447 4.367 3.960 -0.066 0.000 0.297 121 G C -1.050 173.893 174.900 0.072 0.000 1.386 121 G CA -0.530 44.606 45.100 0.060 0.000 1.157 121 G HN 0.863 nan 8.290 nan 0.000 0.585 122 c N 1.403 120.047 118.600 0.074 0.000 2.382 122 c HA 0.841 5.372 4.570 -0.066 0.000 0.363 122 c C 1.593 175.738 174.090 0.091 0.000 1.213 122 c CA 0.602 56.990 56.329 0.099 0.000 2.363 122 c CB 0.290 42.864 42.510 0.108 0.000 2.397 122 c HN 1.206 nan 8.230 nan 0.000 0.573 123 G N 1.989 110.847 108.800 0.097 0.000 2.460 123 G HA2 0.212 4.133 3.960 -0.066 0.000 0.230 123 G HA3 0.212 4.133 3.960 -0.066 0.000 0.230 123 G C 0.294 175.357 174.900 0.271 0.000 1.248 123 G CA 0.787 45.978 45.100 0.151 0.000 0.863 123 G HN 1.107 nan 8.290 nan 0.000 0.549 124 F N -0.484 119.459 119.950 -0.012 0.000 2.574 124 F HA -0.274 4.213 4.527 -0.066 0.000 0.630 124 F C 1.710 177.489 175.800 -0.034 0.000 0.496 124 F CA 2.167 60.156 58.000 -0.017 0.000 0.836 124 F CB -0.733 38.265 39.000 -0.004 0.000 1.679 124 F HN 0.551 nan 8.300 nan 0.000 0.260 125 D N -0.361 120.129 120.400 0.151 0.000 2.367 125 D HA 0.039 4.640 4.640 -0.066 0.000 0.207 125 D C 1.696 178.012 176.300 0.027 0.000 1.034 125 D CA 1.076 55.114 54.000 0.063 0.000 0.861 125 D CB -0.197 40.638 40.800 0.059 0.000 0.943 125 D HN 0.512 nan 8.370 nan 0.000 0.515 126 N N -0.039 118.680 118.700 0.031 0.000 2.325 126 N HA -0.109 4.591 4.740 -0.066 0.000 0.182 126 N C 0.309 175.806 175.510 -0.022 0.000 1.088 126 N CA 0.187 53.248 53.050 0.019 0.000 0.879 126 N CB 0.016 38.525 38.487 0.037 0.000 0.983 126 N HN -0.152 nan 8.380 nan 0.000 0.471 127 D N 1.288 121.655 120.400 -0.054 0.000 2.948 127 D HA 0.059 4.659 4.640 -0.066 0.000 0.241 127 D C -0.597 175.639 176.300 -0.107 0.000 1.198 127 D CA 0.060 54.001 54.000 -0.098 0.000 0.926 127 D CB -0.557 40.151 40.800 -0.154 0.000 1.151 127 D HN 0.422 nan 8.370 nan 0.000 0.441 128 S N -0.615 115.037 115.700 -0.079 0.000 2.611 128 S HA 0.315 4.745 4.470 -0.066 0.000 0.268 128 S C -0.433 174.136 174.600 -0.051 0.000 1.156 128 S CA -1.052 57.101 58.200 -0.078 0.000 0.817 128 S CB 0.747 63.898 63.200 -0.082 0.000 1.122 128 S HN -0.033 nan 8.310 nan 0.000 0.466 129 N N 1.135 119.808 118.700 -0.046 0.000 2.758 129 N HA 0.273 4.973 4.740 -0.066 0.000 0.293 129 N C -0.741 174.771 175.510 0.003 0.000 1.273 129 N CA -0.153 52.860 53.050 -0.062 0.000 1.022 129 N CB 0.074 38.484 38.487 -0.128 0.000 1.334 129 N HN 0.480 nan 8.380 nan 0.000 0.519 130 K N -0.039 120.408 120.400 0.078 0.000 2.436 130 K HA 0.353 4.634 4.320 -0.066 0.000 0.275 130 K C 0.863 177.478 176.600 0.026 0.000 0.999 130 K CA 0.117 56.495 56.287 0.151 0.000 0.980 130 K CB 0.668 33.301 32.500 0.222 0.000 0.919 130 K HN 0.335 nan 8.250 nan 0.000 0.484 131 G N 1.539 110.195 108.800 -0.240 0.000 2.435 131 G HA2 0.398 4.318 3.960 -0.066 0.000 0.228 131 G HA3 0.398 4.318 3.960 -0.066 0.000 0.228 131 G C -1.826 172.689 174.900 -0.641 0.000 1.198 131 G CA -0.798 43.594 45.100 -1.180 0.000 0.948 131 G HN 0.547 nan 8.290 nan 0.000 0.487 132 F N -1.026 118.569 119.950 -0.592 0.000 2.626 132 F HA 0.845 5.333 4.527 -0.065 0.000 0.311 132 F C -1.015 174.653 175.800 -0.219 0.000 1.088 132 F CA -1.470 56.368 58.000 -0.270 0.000 0.949 132 F CB 1.935 40.813 39.000 -0.203 0.000 1.322 132 F HN 0.404 nan 8.300 nan 0.000 0.461 133 V N 2.787 122.772 119.914 0.119 0.000 2.417 133 V HA 0.337 4.418 4.120 -0.066 0.000 0.291 133 V C -1.282 174.987 176.094 0.291 0.000 1.024 133 V CA -0.750 61.612 62.300 0.102 0.000 0.861 133 V CB 1.284 33.238 31.823 0.219 0.000 0.985 133 V HN 0.835 nan 8.190 nan 0.000 0.436 134 Y N 4.302 124.697 120.300 0.159 0.000 2.341 134 Y HA 0.711 5.223 4.550 -0.064 0.000 0.337 134 Y C 0.217 176.283 175.900 0.276 0.000 1.014 134 Y CA -0.404 57.846 58.100 0.249 0.000 1.111 134 Y CB 1.870 40.516 38.460 0.309 0.000 1.194 134 Y HN 0.737 nan 8.280 nan 0.000 0.462 135 T N 4.053 118.233 114.554 -0.625 0.000 2.881 135 T HA 0.340 4.650 4.350 -0.066 0.000 0.290 135 T C -1.280 172.968 174.700 -0.753 0.000 1.000 135 T CA -1.165 60.623 62.100 -0.520 0.000 0.978 135 T CB 1.483 70.262 68.868 -0.149 0.000 0.997 135 T HN 0.758 nan 8.240 nan 0.000 0.443 136 K N 4.104 124.195 120.400 -0.515 0.000 2.234 136 K HA 0.576 4.857 4.320 -0.066 0.000 0.277 136 K C -1.009 175.446 176.600 -0.243 0.000 1.038 136 K CA -0.793 55.283 56.287 -0.351 0.000 0.888 136 K CB 0.586 33.048 32.500 -0.064 0.000 1.091 136 K HN 0.699 nan 8.250 nan 0.000 0.467 137 I N 3.049 123.450 120.570 -0.282 0.000 2.530 137 I HA 0.215 4.346 4.170 -0.066 0.000 0.297 137 I C -0.465 175.547 176.117 -0.175 0.000 1.011 137 I CA -0.846 60.343 61.300 -0.185 0.000 1.107 137 I CB 2.103 40.008 38.000 -0.160 0.000 1.285 137 I HN 0.688 nan 8.210 nan 0.000 0.436 138 E N 6.665 126.793 120.200 -0.121 0.000 2.114 138 E HA 0.292 4.603 4.350 -0.066 0.000 0.266 138 E C -1.002 175.566 176.600 -0.054 0.000 0.896 138 E CA -0.743 55.605 56.400 -0.086 0.000 0.750 138 E CB 1.207 30.880 29.700 -0.045 0.000 1.121 138 E HN 0.469 nan 8.360 nan 0.000 0.413 139 K N 4.522 124.853 120.400 -0.115 0.000 2.450 139 K HA 0.272 4.553 4.320 -0.066 0.000 0.257 139 K C -0.720 175.843 176.600 -0.063 0.000 0.953 139 K CA -0.395 55.782 56.287 -0.184 0.000 0.844 139 K CB 0.506 32.596 32.500 -0.684 0.000 1.103 139 K HN 0.733 nan 8.250 nan 0.000 0.429 140 N N 3.514 122.251 118.700 0.062 0.000 2.727 140 N HA -0.265 4.436 4.740 -0.066 0.000 0.249 140 N C 0.538 176.060 175.510 0.020 0.000 1.048 140 N CA 0.506 53.585 53.050 0.048 0.000 0.714 140 N CB -0.879 37.627 38.487 0.030 0.000 0.959 140 N HN 1.103 nan 8.380 nan 0.000 0.544 141 G N -0.915 107.897 108.800 0.020 0.000 2.396 141 G HA2 -0.389 3.532 3.960 -0.066 0.000 0.242 141 G HA3 -0.389 3.532 3.960 -0.066 0.000 0.242 141 G C 0.177 175.082 174.900 0.007 0.000 1.069 141 G CA 0.938 46.047 45.100 0.015 0.000 0.633 141 G HN 0.448 nan 8.290 nan 0.000 0.517 142 K N 0.787 121.185 120.400 -0.004 0.000 2.098 142 K HA 0.438 4.719 4.320 -0.066 0.000 0.257 142 K C -0.056 176.530 176.600 -0.024 0.000 0.999 142 K CA -0.474 55.811 56.287 -0.002 0.000 0.924 142 K CB 0.684 33.184 32.500 0.000 0.000 1.028 142 K HN 0.336 nan 8.250 nan 0.000 0.466 143 N N 0.404 119.102 118.700 -0.004 0.000 2.456 143 N HA 0.292 4.992 4.740 -0.066 0.000 0.288 143 N C -1.366 174.103 175.510 -0.068 0.000 1.059 143 N CA -0.481 52.533 53.050 -0.059 0.000 0.946 143 N CB 1.610 40.093 38.487 -0.006 0.000 1.150 143 N HN 0.099 nan 8.380 nan 0.000 0.479 144 V N 2.874 122.664 119.914 -0.208 0.000 3.074 144 V HA 0.452 4.532 4.120 -0.066 0.000 0.314 144 V C -1.341 174.551 176.094 -0.337 0.000 1.117 144 V CA -0.515 61.734 62.300 -0.085 0.000 1.014 144 V CB 2.004 33.829 31.823 0.003 0.000 1.057 144 V HN 0.730 nan 8.190 nan 0.000 0.438 145 H N 2.995 122.133 119.070 0.113 0.000 2.667 145 H HA 0.630 5.147 4.556 -0.064 0.000 0.353 145 H C -1.397 174.006 175.328 0.126 0.000 1.072 145 H CA -0.501 55.591 56.048 0.073 0.000 1.214 145 H CB 2.106 31.972 29.762 0.174 0.000 1.600 145 H HN 0.456 nan 8.280 nan 0.000 0.527 146 V N 4.929 124.896 119.914 0.089 0.000 2.588 146 V HA 0.357 4.437 4.120 -0.066 0.000 0.304 146 V C 0.073 176.244 176.094 0.128 0.000 1.042 146 V CA -0.603 61.770 62.300 0.121 0.000 0.877 146 V CB 2.289 34.114 31.823 0.004 0.000 0.996 146 V HN 0.593 nan 8.190 nan 0.000 0.425 147 I N 3.595 124.282 120.570 0.197 0.000 2.382 147 I HA 0.581 4.712 4.170 -0.066 0.000 0.286 147 I C 0.693 176.915 176.117 0.174 0.000 1.002 147 I CA -0.277 61.152 61.300 0.216 0.000 1.135 147 I CB 1.846 39.954 38.000 0.181 0.000 1.288 147 I HN 0.742 nan 8.210 nan 0.000 0.448 148 G N 3.218 112.129 108.800 0.185 0.000 2.367 148 G HA2 0.597 4.517 3.960 -0.066 0.000 0.314 148 G HA3 0.597 4.517 3.960 -0.066 0.000 0.314 148 G C -0.681 174.352 174.900 0.223 0.000 1.130 148 G CA -0.190 45.011 45.100 0.169 0.000 0.864 148 G HN 0.484 nan 8.290 nan 0.000 0.486 149 T N -1.079 113.614 114.554 0.232 0.000 2.821 149 T HA 0.534 4.844 4.350 -0.066 0.000 0.306 149 T C -1.675 173.236 174.700 0.352 0.000 1.313 149 T CA -0.737 61.548 62.100 0.309 0.000 1.012 149 T CB 1.684 70.773 68.868 0.369 0.000 1.298 149 T HN 0.695 nan 8.240 nan 0.000 0.502 150 H N 2.122 121.356 119.070 0.273 0.000 3.177 150 H HA 0.426 4.942 4.556 -0.066 0.000 0.314 150 H C 0.084 175.605 175.328 0.321 0.000 1.059 150 H CA -0.603 55.590 56.048 0.242 0.000 1.515 150 H CB 1.002 30.869 29.762 0.176 0.000 1.672 150 H HN 0.915 nan 8.280 nan 0.000 0.514 151 T N 1.094 115.772 114.554 0.207 0.000 2.732 151 T HA 0.040 4.351 4.350 -0.066 0.000 0.287 151 T C 0.605 175.234 174.700 -0.118 0.000 0.993 151 T CA -0.833 61.288 62.100 0.036 0.000 0.966 151 T CB 1.231 70.073 68.868 -0.043 0.000 1.047 151 T HN 0.588 nan 8.240 nan 0.000 0.527 152 Q N 0.749 120.468 119.800 -0.135 0.000 2.283 152 Q HA 0.201 4.501 4.340 -0.066 0.000 0.301 152 Q C -0.442 175.513 176.000 -0.075 0.000 1.063 152 Q CA 0.431 56.174 55.803 -0.100 0.000 0.952 152 Q CB -0.041 28.641 28.738 -0.094 0.000 1.166 152 Q HN 0.694 nan 8.270 nan 0.000 0.381 153 S N 3.414 119.077 115.700 -0.061 0.000 2.632 153 S HA 0.195 4.626 4.470 -0.066 0.000 0.271 153 S C -0.714 173.866 174.600 -0.032 0.000 1.260 153 S CA -0.767 57.416 58.200 -0.030 0.000 1.010 153 S CB 0.685 63.887 63.200 0.004 0.000 0.965 153 S HN 0.679 nan 8.310 nan 0.000 0.534 154 E N 1.931 122.097 120.200 -0.056 0.000 2.220 154 E HA 0.140 4.450 4.350 -0.066 0.000 0.272 154 E C -0.868 175.699 176.600 -0.055 0.000 1.099 154 E CA 0.037 56.402 56.400 -0.059 0.000 0.907 154 E CB 0.387 30.033 29.700 -0.089 0.000 1.022 154 E HN 0.294 nan 8.360 nan 0.000 0.428 155 D N 1.178 121.556 120.400 -0.036 0.000 2.481 155 D HA 0.187 4.788 4.640 -0.066 0.000 0.244 155 D C 0.376 176.637 176.300 -0.064 0.000 1.057 155 D CA -0.605 53.364 54.000 -0.051 0.000 0.848 155 D CB 1.888 42.671 40.800 -0.027 0.000 1.388 155 D HN 0.142 nan 8.370 nan 0.000 0.475 156 S N 2.068 117.707 115.700 -0.100 0.000 2.356 156 S HA -0.125 4.306 4.470 -0.066 0.000 0.223 156 S C 1.793 176.338 174.600 -0.092 0.000 1.032 156 S CA 0.647 58.794 58.200 -0.088 0.000 1.005 156 S CB 0.028 63.168 63.200 -0.101 0.000 0.867 156 S HN 0.473 nan 8.310 nan 0.000 0.449 157 R N 0.940 121.354 120.500 -0.144 0.000 2.113 157 R HA -0.051 4.249 4.340 -0.066 0.000 0.244 157 R C 1.119 177.395 176.300 -0.039 0.000 1.142 157 R CA 0.494 56.541 56.100 -0.089 0.000 0.953 157 R CB -1.791 28.470 30.300 -0.064 0.000 0.860 157 R HN 0.371 nan 8.270 nan 0.000 0.438 158 c N 1.635 120.220 118.600 -0.024 0.000 2.563 158 c HA 0.141 4.672 4.570 -0.066 0.000 0.411 158 c C 1.555 175.627 174.090 -0.030 0.000 1.386 158 c CA -0.783 55.541 56.329 -0.008 0.000 1.703 158 c CB -0.574 41.959 42.510 0.038 0.000 2.596 158 c HN 0.475 nan 8.230 nan 0.000 0.605 159 G N 3.032 111.773 108.800 -0.100 0.000 2.321 159 G HA2 0.386 4.307 3.960 -0.066 0.000 0.237 159 G HA3 0.386 4.307 3.960 -0.066 0.000 0.237 159 G C 0.374 175.275 174.900 0.002 0.000 1.282 159 G CA 0.126 45.162 45.100 -0.107 0.000 0.886 159 G HN 1.377 nan 8.290 nan 0.000 0.528 160 A N 1.521 124.345 122.820 0.007 0.000 2.540 160 A HA 0.507 4.787 4.320 -0.066 0.000 0.264 160 A C 1.707 179.328 177.584 0.062 0.000 1.080 160 A CA 1.212 53.266 52.037 0.028 0.000 0.776 160 A CB -0.581 18.427 19.000 0.015 0.000 1.011 160 A HN 2.611 nan 8.150 nan 0.000 0.514 161 G N 1.759 110.597 108.800 0.064 0.000 2.213 161 G HA2 -0.256 3.665 3.960 -0.066 0.000 0.226 161 G HA3 -0.256 3.665 3.960 -0.066 0.000 0.226 161 G C 0.793 175.737 174.900 0.074 0.000 0.992 161 G CA 0.834 45.968 45.100 0.057 0.000 0.632 161 G HN 0.904 nan 8.290 nan 0.000 0.511 162 H N 1.330 120.389 119.070 -0.018 0.000 2.457 162 H HA 0.078 4.594 4.556 -0.066 0.000 0.294 162 H C 2.300 177.611 175.328 -0.030 0.000 1.064 162 H CA 1.842 57.878 56.048 -0.021 0.000 1.330 162 H CB 0.171 29.924 29.762 -0.014 0.000 1.395 162 H HN 0.506 nan 8.280 nan 0.000 0.541 163 D N -0.169 120.266 120.400 0.059 0.000 2.123 163 D HA -0.169 4.432 4.640 -0.066 0.000 0.196 163 D C 2.148 178.420 176.300 -0.046 0.000 0.992 163 D CA 0.979 54.980 54.000 0.003 0.000 0.833 163 D CB -0.227 40.571 40.800 -0.003 0.000 0.954 163 D HN 0.353 nan 8.370 nan 0.000 0.455 164 R N 0.889 121.360 120.500 -0.048 0.000 2.075 164 R HA -0.011 4.290 4.340 -0.066 0.000 0.226 164 R C 2.035 178.271 176.300 -0.108 0.000 1.114 164 R CA 0.830 56.889 56.100 -0.067 0.000 0.972 164 R CB 0.143 30.416 30.300 -0.046 0.000 0.869 164 R HN 0.020 nan 8.270 nan 0.000 0.437 165 K N 0.263 120.577 120.400 -0.142 0.000 2.057 165 K HA -0.107 4.174 4.320 -0.066 0.000 0.207 165 K C 2.063 178.541 176.600 -0.204 0.000 1.049 165 K CA 1.570 57.741 56.287 -0.193 0.000 0.931 165 K CB -0.068 32.259 32.500 -0.288 0.000 0.714 165 K HN 0.251 nan 8.250 nan 0.000 0.440 166 I N 0.480 120.922 120.570 -0.215 0.000 2.233 166 I HA -0.233 3.898 4.170 -0.066 0.000 0.243 166 I C 2.350 178.353 176.117 -0.190 0.000 1.093 166 I CA 0.953 62.147 61.300 -0.178 0.000 1.380 166 I CB -0.218 37.708 38.000 -0.125 0.000 1.067 166 I HN 0.142 nan 8.210 nan 0.000 0.413 167 R N 0.801 121.197 120.500 -0.174 0.000 2.117 167 R HA -0.218 4.083 4.340 -0.066 0.000 0.243 167 R C 2.373 178.550 176.300 -0.204 0.000 1.143 167 R CA 1.676 57.656 56.100 -0.200 0.000 0.968 167 R CB -0.454 29.766 30.300 -0.135 0.000 0.863 167 R HN 0.399 nan 8.270 nan 0.000 0.444 168 A N 1.222 123.945 122.820 -0.163 0.000 1.873 168 A HA -0.173 4.108 4.320 -0.066 0.000 0.215 168 A C 1.914 179.413 177.584 -0.141 0.000 1.186 168 A CA 1.228 53.179 52.037 -0.144 0.000 0.616 168 A CB -0.316 18.612 19.000 -0.120 0.000 0.823 168 A HN 0.313 nan 8.150 nan 0.000 0.442 169 E N -0.251 119.866 120.200 -0.139 0.000 2.085 169 E HA -0.263 4.047 4.350 -0.066 0.000 0.194 169 E C 2.274 178.801 176.600 -0.122 0.000 0.994 169 E CA 1.539 57.876 56.400 -0.104 0.000 0.801 169 E CB -0.256 29.393 29.700 -0.085 0.000 0.743 169 E HN 0.739 nan 8.360 nan 0.000 0.453 170 Q N 0.016 119.663 119.800 -0.254 0.000 2.079 170 Q HA -0.108 4.192 4.340 -0.066 0.000 0.200 170 Q C 2.250 178.085 176.000 -0.274 0.000 0.974 170 Q CA 1.321 56.834 55.803 -0.483 0.000 0.840 170 Q CB -0.067 27.988 28.738 -1.139 0.000 0.898 170 Q HN 0.347 nan 8.270 nan 0.000 0.430 171 M N 0.293 119.756 119.600 -0.227 0.000 2.175 171 M HA -0.147 4.294 4.480 -0.066 0.000 0.264 171 M C 1.886 178.122 176.300 -0.107 0.000 1.063 171 M CA 1.406 56.618 55.300 -0.146 0.000 1.119 171 M CB -0.293 32.210 32.600 -0.162 0.000 1.377 171 M HN 0.028 nan 8.290 nan 0.000 0.415 172 K N 0.592 120.937 120.400 -0.091 0.000 2.152 172 K HA -0.157 4.123 4.320 -0.066 0.000 0.206 172 K C 1.794 178.384 176.600 -0.016 0.000 1.048 172 K CA 1.262 57.514 56.287 -0.057 0.000 0.933 172 K CB -0.178 32.293 32.500 -0.048 0.000 0.721 172 K HN 0.426 nan 8.250 nan 0.000 0.447 173 E N 0.655 120.870 120.200 0.026 0.000 2.110 173 E HA -0.172 4.139 4.350 -0.066 0.000 0.193 173 E C 1.990 178.594 176.600 0.007 0.000 0.988 173 E CA 0.976 57.435 56.400 0.100 0.000 0.804 173 E CB -0.050 29.810 29.700 0.267 0.000 0.745 173 E HN 0.320 nan 8.360 nan 0.000 0.458 174 I N 0.876 121.373 120.570 -0.121 0.000 2.162 174 I HA -0.238 3.892 4.170 -0.066 0.000 0.238 174 I C 2.696 178.688 176.117 -0.209 0.000 1.076 174 I CA 1.193 62.217 61.300 -0.461 0.000 1.353 174 I CB -0.421 37.263 38.000 -0.527 0.000 1.063 174 I HN 0.109 nan 8.210 nan 0.000 0.408 175 S N 0.029 115.650 115.700 -0.132 0.000 2.419 175 S HA -0.248 4.183 4.470 -0.066 0.000 0.235 175 S C 1.615 176.196 174.600 -0.032 0.000 1.019 175 S CA 1.673 59.825 58.200 -0.080 0.000 0.982 175 S CB -0.451 62.697 63.200 -0.086 0.000 0.789 175 S HN 0.406 nan 8.310 nan 0.000 0.490 176 D N 0.893 121.290 120.400 -0.005 0.000 2.123 176 D HA -0.024 4.576 4.640 -0.066 0.000 0.200 176 D C 1.527 177.855 176.300 0.048 0.000 0.976 176 D CA 0.789 54.803 54.000 0.023 0.000 0.831 176 D CB -0.490 40.339 40.800 0.049 0.000 0.974 176 D HN 0.423 nan 8.370 nan 0.000 0.469 177 F N 0.271 120.187 119.950 -0.058 0.000 2.202 177 F HA -0.184 4.304 4.527 -0.066 0.000 0.301 177 F C 1.848 177.591 175.800 -0.094 0.000 1.082 177 F CA 1.036 59.016 58.000 -0.032 0.000 1.313 177 F CB 0.019 39.046 39.000 0.044 0.000 1.024 177 F HN -0.119 nan 8.300 nan 0.000 0.495 178 V N 0.466 120.370 119.914 -0.017 0.000 2.407 178 V HA -0.214 3.866 4.120 -0.066 0.000 0.245 178 V C 2.260 178.262 176.094 -0.154 0.000 1.041 178 V CA 1.931 64.154 62.300 -0.128 0.000 1.040 178 V CB -0.524 31.262 31.823 -0.062 0.000 0.671 178 V HN 0.236 nan 8.190 nan 0.000 0.455 179 K N 0.520 120.872 120.400 -0.080 0.000 2.002 179 K HA -0.167 4.114 4.320 -0.066 0.000 0.209 179 K C 2.057 178.595 176.600 -0.103 0.000 1.048 179 K CA 1.468 57.726 56.287 -0.049 0.000 0.930 179 K CB -0.261 32.220 32.500 -0.032 0.000 0.714 179 K HN 0.351 nan 8.250 nan 0.000 0.438 180 K N 0.845 121.159 120.400 -0.143 0.000 2.515 180 K HA -0.100 4.180 4.320 -0.066 0.000 0.196 180 K C 1.705 178.166 176.600 -0.232 0.000 1.038 180 K CA 0.688 56.883 56.287 -0.153 0.000 0.967 180 K CB 0.099 32.526 32.500 -0.122 0.000 0.780 180 K HN -0.076 nan 8.250 nan 0.000 0.483 181 K N 0.958 121.153 120.400 -0.340 0.000 2.426 181 K HA -0.002 4.279 4.320 -0.066 0.000 0.193 181 K C 0.060 176.527 176.600 -0.222 0.000 1.028 181 K CA 0.266 56.300 56.287 -0.422 0.000 1.047 181 K CB 0.092 32.155 32.500 -0.729 0.000 0.821 181 K HN -0.038 nan 8.250 nan 0.000 0.513 182 N N 0.777 119.393 118.700 -0.140 0.000 2.758 182 N HA -0.195 4.505 4.740 -0.066 0.000 0.248 182 N C -1.156 174.336 175.510 -0.030 0.000 1.076 182 N CA 0.728 53.738 53.050 -0.067 0.000 0.696 182 N CB -1.289 37.161 38.487 -0.062 0.000 0.979 182 N HN 0.294 nan 8.380 nan 0.000 0.550 183 I N 0.824 121.391 120.570 -0.006 0.000 2.474 183 I HA 0.170 4.301 4.170 -0.066 0.000 0.287 183 I C -1.586 174.594 176.117 0.105 0.000 1.048 183 I CA -1.488 59.812 61.300 0.000 0.000 1.383 183 I CB 0.554 38.422 38.000 -0.219 0.000 1.412 183 I HN -0.075 nan 8.210 nan 0.000 0.531 184 P HA 0.080 nan 4.420 nan 0.000 0.268 184 P C 0.085 177.407 177.300 0.036 0.000 1.204 184 P CA -0.196 62.929 63.100 0.041 0.000 0.768 184 P CB 0.489 32.227 31.700 0.063 0.000 0.842 185 K N 1.786 122.134 120.400 -0.087 0.000 2.360 185 K HA -0.127 4.154 4.320 -0.066 0.000 0.201 185 K C 0.971 177.543 176.600 -0.046 0.000 1.046 185 K CA 1.228 57.399 56.287 -0.194 0.000 0.945 185 K CB -0.135 32.231 32.500 -0.222 0.000 0.750 185 K HN 0.622 nan 8.250 nan 0.000 0.464 186 D N 0.655 121.062 120.400 0.011 0.000 2.325 186 D HA -0.026 4.574 4.640 -0.066 0.000 0.225 186 D C -0.424 175.923 176.300 0.077 0.000 1.096 186 D CA 0.118 54.139 54.000 0.034 0.000 0.844 186 D CB 0.088 40.901 40.800 0.022 0.000 0.925 186 D HN 0.135 nan 8.370 nan 0.000 0.513 187 E N 0.029 120.307 120.200 0.130 0.000 2.199 187 E HA 0.329 4.640 4.350 -0.066 0.000 0.269 187 E C -0.593 176.115 176.600 0.180 0.000 0.899 187 E CA -0.769 55.736 56.400 0.177 0.000 0.772 187 E CB 1.730 31.590 29.700 0.267 0.000 1.155 187 E HN -0.082 nan 8.360 nan 0.000 0.408 188 T N 1.296 115.942 114.554 0.152 0.000 2.907 188 T HA 0.218 4.529 4.350 -0.066 0.000 0.298 188 T C -0.137 174.602 174.700 0.065 0.000 1.017 188 T CA -0.427 61.695 62.100 0.038 0.000 1.118 188 T CB 0.765 69.603 68.868 -0.049 0.000 0.948 188 T HN 0.103 nan 8.240 nan 0.000 0.531 189 V N 3.843 123.699 119.914 -0.098 0.000 2.376 189 V HA 0.323 4.403 4.120 -0.066 0.000 0.287 189 V C -0.990 175.067 176.094 -0.062 0.000 1.015 189 V CA -0.912 61.366 62.300 -0.037 0.000 0.834 189 V CB 0.370 32.042 31.823 -0.251 0.000 1.001 189 V HN 0.799 nan 8.190 nan 0.000 0.428 190 Y N 5.015 125.361 120.300 0.076 0.000 2.310 190 Y HA 0.653 5.165 4.550 -0.064 0.000 0.326 190 Y C 0.335 176.282 175.900 0.079 0.000 1.151 190 Y CA -0.432 57.709 58.100 0.068 0.000 1.195 190 Y CB 1.382 39.869 38.460 0.046 0.000 1.210 190 Y HN 0.431 nan 8.280 nan 0.000 0.483 191 I N 1.973 122.687 120.570 0.239 0.000 2.582 191 I HA 0.780 4.910 4.170 -0.066 0.000 0.292 191 I C 0.082 176.321 176.117 0.205 0.000 1.066 191 I CA -0.521 60.891 61.300 0.185 0.000 1.053 191 I CB 2.244 40.322 38.000 0.130 0.000 1.241 191 I HN 0.759 nan 8.210 nan 0.000 0.421 192 G N 2.715 111.616 108.800 0.169 0.000 2.506 192 G HA2 0.742 4.662 3.960 -0.066 0.000 0.292 192 G HA3 0.742 4.662 3.960 -0.066 0.000 0.292 192 G C -0.937 174.052 174.900 0.148 0.000 1.425 192 G CA -0.097 45.092 45.100 0.148 0.000 0.788 192 G HN 1.097 nan 8.290 nan 0.000 0.490 193 G N -0.780 108.107 108.800 0.145 0.000 2.347 193 G HA2 0.414 4.334 3.960 -0.066 0.000 0.341 193 G HA3 0.414 4.334 3.960 -0.066 0.000 0.341 193 G C -1.508 173.506 174.900 0.189 0.000 1.287 193 G CA 0.049 45.235 45.100 0.142 0.000 0.984 193 G HN 1.055 nan 8.290 nan 0.000 0.526 194 D N 0.639 121.134 120.400 0.158 0.000 2.349 194 D HA 0.267 4.868 4.640 -0.066 0.000 0.266 194 D C 1.629 178.132 176.300 0.337 0.000 1.293 194 D CA -0.128 53.996 54.000 0.206 0.000 0.926 194 D CB 0.269 41.105 40.800 0.059 0.000 1.090 194 D HN 0.378 nan 8.370 nan 0.000 0.502 195 L N 3.073 124.503 121.223 0.344 0.000 2.592 195 L HA 0.092 4.393 4.340 -0.066 0.000 0.227 195 L C 0.689 177.685 176.870 0.209 0.000 1.127 195 L CA -0.275 54.729 54.840 0.274 0.000 0.884 195 L CB -0.395 41.815 42.059 0.252 0.000 1.065 195 L HN 0.429 nan 8.230 nan 0.000 0.457 196 N N 1.082 119.919 118.700 0.229 0.000 2.714 196 N HA -0.157 4.544 4.740 -0.066 0.000 0.252 196 N C -0.842 174.742 175.510 0.124 0.000 1.014 196 N CA 0.486 53.620 53.050 0.141 0.000 0.735 196 N CB -0.922 37.610 38.487 0.076 0.000 0.924 196 N HN 0.080 nan 8.380 nan 0.000 0.540 197 V N 0.788 120.832 119.914 0.217 0.000 2.569 197 V HA 0.244 4.325 4.120 -0.066 0.000 0.301 197 V C 0.336 176.631 176.094 0.335 0.000 1.044 197 V CA -1.066 61.348 62.300 0.191 0.000 0.874 197 V CB 2.168 34.050 31.823 0.098 0.000 1.002 197 V HN 0.201 nan 8.190 nan 0.000 0.424 198 N N 3.519 122.367 118.700 0.246 0.000 2.518 198 N HA 0.148 4.849 4.740 -0.066 0.000 0.266 198 N C -0.082 175.606 175.510 0.297 0.000 1.196 198 N CA -0.021 53.182 53.050 0.255 0.000 0.947 198 N CB 1.021 39.594 38.487 0.144 0.000 1.098 198 N HN 0.711 nan 8.380 nan 0.000 0.450 199 K N 1.170 121.715 120.400 0.242 0.000 2.336 199 K HA 0.179 4.459 4.320 -0.066 0.000 0.262 199 K C 0.657 177.131 176.600 -0.210 0.000 0.992 199 K CA 0.712 56.959 56.287 -0.067 0.000 0.927 199 K CB 0.084 32.438 32.500 -0.244 0.000 0.956 199 K HN 0.710 nan 8.250 nan 0.000 0.495 200 G N 1.784 110.291 108.800 -0.488 0.000 2.356 200 G HA2 -0.275 3.645 3.960 -0.066 0.000 0.296 200 G HA3 -0.275 3.645 3.960 -0.066 0.000 0.296 200 G C 0.039 174.884 174.900 -0.092 0.000 1.022 200 G CA 0.999 45.936 45.100 -0.272 0.000 0.961 200 G HN 0.796 nan 8.290 nan 0.000 0.510 201 T N -4.148 110.403 114.554 -0.005 0.000 2.910 201 T HA 0.759 5.069 4.350 -0.066 0.000 0.287 201 T C -0.966 173.781 174.700 0.078 0.000 1.050 201 T CA -0.989 61.140 62.100 0.047 0.000 1.011 201 T CB 2.587 71.498 68.868 0.072 0.000 1.195 201 T HN -0.129 nan 8.240 nan 0.000 0.540 202 P HA -0.034 nan 4.420 nan 0.000 0.215 202 P C 1.356 178.689 177.300 0.056 0.000 1.153 202 P CA 1.069 64.195 63.100 0.043 0.000 0.853 202 P CB 0.079 31.792 31.700 0.022 0.000 0.788 203 E N -1.394 118.840 120.200 0.056 0.000 2.110 203 E HA -0.206 4.105 4.350 -0.066 0.000 0.193 203 E C 1.823 178.448 176.600 0.041 0.000 0.988 203 E CA 0.609 57.028 56.400 0.031 0.000 0.804 203 E CB -0.561 29.152 29.700 0.023 0.000 0.745 203 E HN 0.105 nan 8.360 nan 0.000 0.458 204 F N 1.771 121.695 119.950 -0.042 0.000 2.091 204 F HA -0.254 4.234 4.527 -0.066 0.000 0.299 204 F C 1.977 177.720 175.800 -0.094 0.000 1.103 204 F CA 1.923 59.884 58.000 -0.065 0.000 1.228 204 F CB 0.035 39.019 39.000 -0.027 0.000 0.984 204 F HN -0.087 nan 8.300 nan 0.000 0.477 205 K N -0.268 120.243 120.400 0.184 0.000 2.152 205 K HA -0.196 4.084 4.320 -0.066 0.000 0.206 205 K C 1.614 178.169 176.600 -0.076 0.000 1.048 205 K CA 1.666 57.997 56.287 0.074 0.000 0.933 205 K CB -0.327 32.216 32.500 0.072 0.000 0.721 205 K HN 0.302 nan 8.250 nan 0.000 0.447 206 D N 0.764 121.111 120.400 -0.090 0.000 2.103 206 D HA -0.123 4.478 4.640 -0.066 0.000 0.199 206 D C 1.771 177.948 176.300 -0.204 0.000 0.978 206 D CA 0.857 54.783 54.000 -0.123 0.000 0.829 206 D CB -0.141 40.603 40.800 -0.093 0.000 0.981 206 D HN 0.106 nan 8.370 nan 0.000 0.464 207 M N 0.354 119.789 119.600 -0.275 0.000 2.089 207 M HA -0.213 4.228 4.480 -0.066 0.000 0.257 207 M C 1.840 177.854 176.300 -0.477 0.000 1.071 207 M CA 1.433 56.505 55.300 -0.381 0.000 1.096 207 M CB -0.131 32.168 32.600 -0.502 0.000 1.330 207 M HN 0.002 nan 8.290 nan 0.000 0.403 208 L N 0.038 120.924 121.223 -0.562 0.000 2.043 208 L HA -0.285 4.016 4.340 -0.066 0.000 0.212 208 L C 2.497 179.169 176.870 -0.330 0.000 1.075 208 L CA 1.811 56.339 54.840 -0.520 0.000 0.752 208 L CB -0.871 40.948 42.059 -0.400 0.000 0.891 208 L HN 0.414 nan 8.230 nan 0.000 0.432 209 K N -0.415 119.844 120.400 -0.235 0.000 2.031 209 K HA -0.086 4.194 4.320 -0.066 0.000 0.205 209 K C 1.914 178.417 176.600 -0.162 0.000 1.049 209 K CA 1.101 57.290 56.287 -0.165 0.000 0.939 209 K CB -0.212 32.215 32.500 -0.120 0.000 0.717 209 K HN 0.246 nan 8.250 nan 0.000 0.438 210 N N 1.293 119.889 118.700 -0.173 0.000 2.166 210 N HA -0.124 4.576 4.740 -0.066 0.000 0.186 210 N C 1.729 177.141 175.510 -0.164 0.000 1.019 210 N CA 1.035 53.993 53.050 -0.154 0.000 0.856 210 N CB -0.130 38.263 38.487 -0.157 0.000 0.993 210 N HN 0.138 nan 8.380 nan 0.000 0.426 211 L N -0.261 120.832 121.223 -0.217 0.000 2.418 211 L HA 0.022 4.322 4.340 -0.066 0.000 0.218 211 L C 0.198 176.962 176.870 -0.176 0.000 1.125 211 L CA 0.152 54.869 54.840 -0.206 0.000 0.835 211 L CB -0.198 41.700 42.059 -0.267 0.000 0.953 211 L HN 0.187 nan 8.230 nan 0.000 0.454 212 N N -0.132 118.458 118.700 -0.183 0.000 2.783 212 N HA -0.153 4.547 4.740 -0.066 0.000 0.247 212 N C -0.622 174.800 175.510 -0.147 0.000 1.089 212 N CA 0.782 53.748 53.050 -0.139 0.000 0.690 212 N CB -1.099 37.337 38.487 -0.086 0.000 0.991 212 N HN 0.212 nan 8.380 nan 0.000 0.552 213 V N -2.972 116.798 119.914 -0.240 0.000 3.113 213 V HA 0.715 4.796 4.120 -0.066 0.000 0.316 213 V C 0.487 176.438 176.094 -0.238 0.000 1.125 213 V CA -1.097 61.064 62.300 -0.233 0.000 1.026 213 V CB 2.090 33.708 31.823 -0.341 0.000 1.080 213 V HN 0.253 nan 8.190 nan 0.000 0.444 214 N N 0.909 119.537 118.700 -0.119 0.000 2.466 214 N HA 0.391 5.091 4.740 -0.066 0.000 0.294 214 N C -0.789 174.737 175.510 0.027 0.000 1.129 214 N CA -0.644 52.371 53.050 -0.057 0.000 0.931 214 N CB 1.018 39.504 38.487 -0.001 0.000 1.193 214 N HN 0.906 nan 8.380 nan 0.000 0.500 215 D N 0.357 120.814 120.400 0.094 0.000 2.354 215 D HA 0.137 4.737 4.640 -0.066 0.000 0.238 215 D C -0.242 176.213 176.300 0.260 0.000 1.250 215 D CA -0.120 54.070 54.000 0.317 0.000 0.911 215 D CB 0.780 41.805 40.800 0.374 0.000 1.163 215 D HN 0.212 nan 8.370 nan 0.000 0.456 216 V N -1.256 118.783 119.914 0.208 0.000 3.139 216 V HA 0.581 4.661 4.120 -0.066 0.000 0.310 216 V C -0.190 175.787 176.094 -0.194 0.000 1.260 216 V CA -1.004 61.274 62.300 -0.036 0.000 1.064 216 V CB 0.905 32.636 31.823 -0.153 0.000 1.160 216 V HN 0.419 nan 8.190 nan 0.000 0.470 217 L N 0.789 121.880 121.223 -0.220 0.000 2.334 217 L HA 0.541 4.842 4.340 -0.066 0.000 0.277 217 L C -1.042 175.628 176.870 -0.332 0.000 1.075 217 L CA -0.340 54.407 54.840 -0.156 0.000 0.804 217 L CB 1.112 43.147 42.059 -0.039 0.000 1.174 217 L HN 0.666 nan 8.230 nan 0.000 0.438 218 Y N 1.066 121.399 120.300 0.055 0.000 2.487 218 Y HA 0.739 5.249 4.550 -0.066 0.000 0.337 218 Y C 0.261 176.188 175.900 0.045 0.000 1.076 218 Y CA -0.629 57.508 58.100 0.061 0.000 1.115 218 Y CB 2.085 40.588 38.460 0.071 0.000 1.235 218 Y HN 0.615 nan 8.280 nan 0.000 0.468 219 A N 0.771 123.707 122.820 0.192 0.000 2.587 219 A HA 0.797 5.078 4.320 -0.066 0.000 0.293 219 A C 0.161 177.798 177.584 0.089 0.000 1.087 219 A CA -0.184 51.917 52.037 0.107 0.000 0.692 219 A CB 0.960 19.996 19.000 0.060 0.000 1.291 219 A HN 1.475 nan 8.150 nan 0.000 0.407 220 G N 0.179 109.011 108.800 0.054 0.000 2.527 220 G HA2 -0.121 3.800 3.960 -0.066 0.000 0.268 220 G HA3 -0.121 3.800 3.960 -0.066 0.000 0.268 220 G C 0.203 175.126 174.900 0.039 0.000 1.175 220 G CA 0.682 45.808 45.100 0.043 0.000 0.962 220 G HN 1.966 nan 8.290 nan 0.000 0.560 221 H N 2.258 121.303 119.070 -0.042 0.000 2.790 221 H HA 0.419 4.936 4.556 -0.065 0.000 0.358 221 H C 1.699 176.988 175.328 -0.065 0.000 1.103 221 H CA 0.826 56.834 56.048 -0.067 0.000 1.426 221 H CB 0.658 30.354 29.762 -0.109 0.000 1.424 221 H HN 0.671 nan 8.280 nan 0.000 0.599 222 N N 1.124 119.682 118.700 -0.236 0.000 2.235 222 N HA 0.021 4.722 4.740 -0.066 0.000 0.209 222 N C -1.305 174.203 175.510 -0.003 0.000 1.122 222 N CA -0.067 52.943 53.050 -0.068 0.000 0.845 222 N CB 0.371 38.797 38.487 -0.102 0.000 1.004 222 N HN 0.371 nan 8.380 nan 0.000 0.499 223 S N -2.185 113.552 115.700 0.061 0.000 2.556 223 S HA 0.491 4.921 4.470 -0.066 0.000 0.271 223 S C 0.388 174.911 174.600 -0.127 0.000 1.135 223 S CA -0.248 57.938 58.200 -0.024 0.000 0.858 223 S CB 1.469 64.720 63.200 0.086 0.000 1.114 223 S HN 0.173 nan 8.310 nan 0.000 0.468 224 T N -3.180 111.246 114.554 -0.212 0.000 2.978 224 T HA 0.209 4.520 4.350 -0.066 0.000 0.248 224 T C -0.182 174.509 174.700 -0.014 0.000 1.018 224 T CA -0.098 61.885 62.100 -0.196 0.000 1.026 224 T CB -0.124 68.601 68.868 -0.238 0.000 1.032 224 T HN 0.656 nan 8.240 nan 0.000 0.485 225 W N 3.087 124.307 121.300 -0.133 0.000 2.322 225 W HA 0.617 5.237 4.660 -0.067 0.000 0.321 225 W C -1.636 174.837 176.519 -0.077 0.000 0.991 225 W CA -1.215 56.070 57.345 -0.099 0.000 1.448 225 W CB 0.899 30.313 29.460 -0.077 0.000 1.239 225 W HN 0.002 nan 8.180 nan 0.000 0.399 226 D N 7.354 127.488 120.400 -0.445 0.000 2.408 226 D HA 0.314 4.914 4.640 -0.066 0.000 0.261 226 D C -1.905 174.104 176.300 -0.484 0.000 1.190 226 D CA -2.363 51.419 54.000 -0.365 0.000 0.910 226 D CB 2.005 42.701 40.800 -0.173 0.000 1.097 226 D HN 0.077 nan 8.370 nan 0.000 0.522 227 P HA -0.057 nan 4.420 nan 0.000 0.228 227 P C 0.945 178.105 177.300 -0.233 0.000 1.151 227 P CA 1.042 63.851 63.100 -0.486 0.000 0.770 227 P CB 0.438 31.868 31.700 -0.449 0.000 0.786 228 Q N -1.268 118.425 119.800 -0.179 0.000 2.165 228 Q HA 0.006 4.306 4.340 -0.066 0.000 0.197 228 Q C 1.899 177.852 176.000 -0.079 0.000 0.952 228 Q CA 1.557 57.303 55.803 -0.095 0.000 0.848 228 Q CB -0.193 28.509 28.738 -0.059 0.000 0.931 228 Q HN 0.277 nan 8.270 nan 0.000 0.470 229 S N -0.277 115.366 115.700 -0.095 0.000 2.540 229 S HA 0.098 4.529 4.470 -0.066 0.000 0.218 229 S C 0.343 174.867 174.600 -0.127 0.000 0.977 229 S CA -0.417 57.732 58.200 -0.085 0.000 0.918 229 S CB 0.235 63.404 63.200 -0.052 0.000 0.806 229 S HN 0.063 nan 8.310 nan 0.000 0.496 230 N N 1.990 120.594 118.700 -0.160 0.000 2.524 230 N HA 0.264 4.964 4.740 -0.066 0.000 0.261 230 N C 0.950 176.392 175.510 -0.113 0.000 0.998 230 N CA 0.348 53.299 53.050 -0.166 0.000 0.915 230 N CB 2.013 40.348 38.487 -0.253 0.000 1.187 230 N HN 0.221 nan 8.380 nan 0.000 0.507 231 S N 3.780 119.447 115.700 -0.054 0.000 2.380 231 S HA -0.200 4.231 4.470 -0.066 0.000 0.229 231 S C 1.782 176.415 174.600 0.055 0.000 1.043 231 S CA 1.010 59.212 58.200 0.004 0.000 1.038 231 S CB -0.376 62.833 63.200 0.015 0.000 0.872 231 S HN 0.612 nan 8.310 nan 0.000 0.456 232 I N 2.327 122.922 120.570 0.042 0.000 2.277 232 I HA -0.003 4.128 4.170 -0.066 0.000 0.243 232 I C 3.115 179.276 176.117 0.073 0.000 1.094 232 I CA 0.854 62.219 61.300 0.108 0.000 1.393 232 I CB -0.812 37.228 38.000 0.066 0.000 1.078 232 I HN 0.407 nan 8.210 nan 0.000 0.417 233 A N 1.046 123.804 122.820 -0.103 0.000 1.903 233 A HA -0.342 3.939 4.320 -0.066 0.000 0.219 233 A C 2.359 179.888 177.584 -0.091 0.000 1.191 233 A CA 2.480 54.368 52.037 -0.248 0.000 0.638 233 A CB -0.740 17.788 19.000 -0.787 0.000 0.823 233 A HN 0.370 nan 8.150 nan 0.000 0.451 234 K N -1.970 118.384 120.400 -0.076 0.000 2.103 234 K HA -0.213 4.067 4.320 -0.066 0.000 0.207 234 K C 1.912 178.565 176.600 0.089 0.000 1.048 234 K CA 1.844 58.124 56.287 -0.011 0.000 0.930 234 K CB -0.379 32.110 32.500 -0.017 0.000 0.716 234 K HN 0.609 nan 8.250 nan 0.000 0.444 235 Y N 0.993 121.318 120.300 0.042 0.000 2.242 235 Y HA -0.161 4.350 4.550 -0.065 0.000 0.291 235 Y C 1.662 177.619 175.900 0.095 0.000 1.137 235 Y CA 1.564 59.711 58.100 0.078 0.000 1.181 235 Y CB 0.054 38.593 38.460 0.131 0.000 0.989 235 Y HN 0.185 nan 8.280 nan 0.000 0.527 236 N N -0.979 117.917 118.700 0.326 0.000 2.290 236 N HA -0.083 4.617 4.740 -0.066 0.000 0.179 236 N C -0.739 174.663 175.510 -0.179 0.000 1.016 236 N CA 1.162 54.315 53.050 0.172 0.000 0.871 236 N CB -0.018 38.693 38.487 0.374 0.000 0.987 236 N HN 0.349 nan 8.380 nan 0.000 0.431 237 Y N -0.710 119.663 120.300 0.122 0.000 2.513 237 Y HA 0.323 4.833 4.550 -0.066 0.000 0.341 237 Y C -1.837 174.077 175.900 0.023 0.000 1.075 237 Y CA -1.557 56.611 58.100 0.113 0.000 1.190 237 Y CB 1.912 40.535 38.460 0.273 0.000 1.111 237 Y HN -0.027 nan 8.280 nan 0.000 0.644 238 P HA -0.205 nan 4.420 nan 0.000 0.216 238 P C 0.113 177.432 177.300 0.031 0.000 1.157 238 P CA 1.846 64.956 63.100 0.018 0.000 0.880 238 P CB 0.203 31.890 31.700 -0.022 0.000 0.791 239 N N -1.423 117.314 118.700 0.062 0.000 2.458 239 N HA 0.249 4.950 4.740 -0.066 0.000 0.274 239 N C 0.399 175.960 175.510 0.085 0.000 1.242 239 N CA -0.421 52.661 53.050 0.054 0.000 0.904 239 N CB 0.485 38.997 38.487 0.043 0.000 1.206 239 N HN -0.023 nan 8.380 nan 0.000 0.510 240 G N 0.725 109.592 108.800 0.112 0.000 2.437 240 G HA2 0.296 4.217 3.960 -0.066 0.000 0.319 240 G HA3 0.296 4.217 3.960 -0.066 0.000 0.319 240 G C -0.527 174.425 174.900 0.087 0.000 1.158 240 G CA -0.647 44.544 45.100 0.150 0.000 0.899 240 G HN 0.146 nan 8.290 nan 0.000 0.502 241 K N 1.750 122.228 120.400 0.130 0.000 2.234 241 K HA 0.305 4.586 4.320 -0.066 0.000 0.282 241 K C -2.380 174.314 176.600 0.155 0.000 1.039 241 K CA -1.291 55.057 56.287 0.101 0.000 0.928 241 K CB 1.423 33.975 32.500 0.088 0.000 1.039 241 K HN 0.231 nan 8.250 nan 0.000 0.470 242 P HA -0.001 nan 4.420 nan 0.000 0.268 242 P C -1.008 176.407 177.300 0.193 0.000 1.205 242 P CA 0.128 63.292 63.100 0.107 0.000 0.771 242 P CB 0.619 32.341 31.700 0.036 0.000 0.858 243 E N 0.816 121.193 120.200 0.296 0.000 2.312 243 E HA 0.320 4.630 4.350 -0.066 0.000 0.267 243 E C -0.790 175.930 176.600 0.200 0.000 0.894 243 E CA -0.707 55.834 56.400 0.234 0.000 0.773 243 E CB 1.606 31.435 29.700 0.215 0.000 1.241 243 E HN 0.497 nan 8.360 nan 0.000 0.432 244 H N 2.780 121.896 119.070 0.077 0.000 2.673 244 H HA 0.284 4.800 4.556 -0.066 0.000 0.293 244 H C -0.231 175.098 175.328 0.001 0.000 1.065 244 H CA -0.199 55.841 56.048 -0.015 0.000 1.236 244 H CB 0.224 29.936 29.762 -0.083 0.000 1.389 244 H HN 0.519 nan 8.280 nan 0.000 0.481 245 L N 2.636 123.951 121.223 0.153 0.000 2.717 245 L HA 0.206 4.507 4.340 -0.066 0.000 0.239 245 L C -0.206 176.760 176.870 0.160 0.000 1.086 245 L CA 0.049 55.022 54.840 0.223 0.000 0.897 245 L CB 0.506 42.656 42.059 0.152 0.000 1.214 245 L HN 0.366 nan 8.230 nan 0.000 0.508 246 D N -0.112 120.245 120.400 -0.071 0.000 2.232 246 D HA 0.484 5.085 4.640 -0.066 0.000 0.242 246 D C -1.044 175.125 176.300 -0.219 0.000 1.093 246 D CA 0.214 54.189 54.000 -0.041 0.000 0.845 246 D CB 0.970 41.750 40.800 -0.034 0.000 1.124 246 D HN -0.095 nan 8.370 nan 0.000 0.467 247 Y N 0.505 120.837 120.300 0.054 0.000 2.609 247 Y HA 0.594 5.104 4.550 -0.066 0.000 0.342 247 Y C -0.274 175.473 175.900 -0.255 0.000 1.058 247 Y CA -1.227 56.774 58.100 -0.165 0.000 1.055 247 Y CB 1.937 40.135 38.460 -0.438 0.000 1.292 247 Y HN 0.122 nan 8.280 nan 0.000 0.476 248 I N 2.647 123.066 120.570 -0.251 0.000 2.517 248 I HA 0.273 4.404 4.170 -0.066 0.000 0.280 248 I C -1.425 174.547 176.117 -0.242 0.000 1.061 248 I CA -0.258 60.955 61.300 -0.145 0.000 1.091 248 I CB 0.735 38.723 38.000 -0.020 0.000 1.205 248 I HN 0.401 nan 8.210 nan 0.000 0.459 249 F N 2.855 122.879 119.950 0.123 0.000 2.452 249 F HA 0.658 5.146 4.527 -0.066 0.000 0.353 249 F C 0.875 176.675 175.800 0.001 0.000 1.089 249 F CA -0.635 57.391 58.000 0.043 0.000 1.080 249 F CB 1.343 40.331 39.000 -0.020 0.000 1.399 249 F HN 0.278 nan 8.300 nan 0.000 0.492 250 T N -2.318 112.315 114.554 0.133 0.000 2.921 250 T HA 0.308 4.619 4.350 -0.066 0.000 0.297 250 T C -1.171 173.504 174.700 -0.041 0.000 1.013 250 T CA -1.008 61.045 62.100 -0.078 0.000 0.990 250 T CB 1.370 70.074 68.868 -0.273 0.000 1.023 250 T HN 0.519 nan 8.240 nan 0.000 0.447 251 D N 2.066 122.432 120.400 -0.057 0.000 2.583 251 D HA 0.018 4.619 4.640 -0.066 0.000 0.232 251 D C 1.553 177.862 176.300 0.016 0.000 1.128 251 D CA 0.161 54.144 54.000 -0.028 0.000 0.859 251 D CB 0.886 41.654 40.800 -0.054 0.000 1.169 251 D HN 0.692 nan 8.370 nan 0.000 0.481 252 K N 2.018 122.417 120.400 -0.000 0.000 2.288 252 K HA -0.098 4.183 4.320 -0.066 0.000 0.201 252 K C 0.170 176.775 176.600 0.009 0.000 1.048 252 K CA 0.730 57.012 56.287 -0.008 0.000 0.956 252 K CB 0.302 32.779 32.500 -0.037 0.000 0.746 252 K HN 0.329 nan 8.250 nan 0.000 0.461 253 D N 0.563 120.995 120.400 0.054 0.000 2.325 253 D HA 0.107 4.707 4.640 -0.066 0.000 0.225 253 D C -0.394 175.806 176.300 -0.165 0.000 1.096 253 D CA 0.292 54.274 54.000 -0.030 0.000 0.844 253 D CB 0.135 40.903 40.800 -0.053 0.000 0.925 253 D HN 0.314 nan 8.370 nan 0.000 0.513 254 H N -0.756 118.277 119.070 -0.061 0.000 2.906 254 H HA 0.285 4.803 4.556 -0.065 0.000 0.337 254 H C -0.187 175.107 175.328 -0.057 0.000 1.257 254 H CA -0.877 55.136 56.048 -0.058 0.000 1.192 254 H CB 1.114 30.836 29.762 -0.067 0.000 1.912 254 H HN -0.304 nan 8.280 nan 0.000 0.573 255 K N 1.726 122.182 120.400 0.092 0.000 2.484 255 K HA -0.002 4.278 4.320 -0.066 0.000 0.280 255 K C -0.604 175.987 176.600 -0.015 0.000 1.013 255 K CA -0.184 56.119 56.287 0.025 0.000 1.029 255 K CB 0.357 32.877 32.500 0.032 0.000 0.902 255 K HN 0.386 nan 8.250 nan 0.000 0.481 256 Q N 4.273 124.058 119.800 -0.024 0.000 2.243 256 Q HA 0.283 4.584 4.340 -0.066 0.000 0.252 256 Q C -2.110 173.868 176.000 -0.037 0.000 0.909 256 Q CA -2.023 53.751 55.803 -0.048 0.000 0.922 256 Q CB 1.106 29.827 28.738 -0.028 0.000 1.215 256 Q HN 0.556 nan 8.270 nan 0.000 0.427 257 P HA 0.018 nan 4.420 nan 0.000 0.271 257 P C 0.669 177.977 177.300 0.014 0.000 1.244 257 P CA -0.280 62.823 63.100 0.005 0.000 0.793 257 P CB 0.903 32.631 31.700 0.046 0.000 0.984 258 K N 0.248 120.663 120.400 0.026 0.000 2.032 258 K HA -0.195 4.085 4.320 -0.066 0.000 0.209 258 K C 0.279 176.889 176.600 0.017 0.000 1.048 258 K CA 1.555 57.854 56.287 0.019 0.000 0.927 258 K CB 0.076 32.589 32.500 0.021 0.000 0.712 258 K HN 0.300 nan 8.250 nan 0.000 0.441 259 Q N 0.834 120.646 119.800 0.020 0.000 3.025 259 Q HA 0.216 4.517 4.340 -0.066 0.000 0.216 259 Q C -2.060 173.949 176.000 0.015 0.000 0.828 259 Q CA -0.215 55.596 55.803 0.015 0.000 0.806 259 Q CB 0.937 29.683 28.738 0.013 0.000 1.423 259 Q HN 0.212 nan 8.270 nan 0.000 0.455 260 L N 3.398 124.630 121.223 0.014 0.000 2.462 260 L HA 0.460 4.761 4.340 -0.066 0.000 0.272 260 L C -1.024 175.830 176.870 -0.027 0.000 1.166 260 L CA 0.390 55.241 54.840 0.018 0.000 0.880 260 L CB 0.781 42.858 42.059 0.030 0.000 1.142 260 L HN 0.467 nan 8.230 nan 0.000 0.473 261 V N 5.095 124.992 119.914 -0.028 0.000 2.628 261 V HA 0.498 4.579 4.120 -0.066 0.000 0.306 261 V C -0.364 175.674 176.094 -0.093 0.000 1.045 261 V CA -0.883 61.374 62.300 -0.072 0.000 0.905 261 V CB 2.096 33.902 31.823 -0.029 0.000 0.997 261 V HN 0.764 nan 8.190 nan 0.000 0.436 262 N N 2.898 121.501 118.700 -0.162 0.000 2.417 262 N HA 0.369 5.069 4.740 -0.066 0.000 0.274 262 N C -0.751 174.769 175.510 0.016 0.000 0.987 262 N CA -0.412 52.586 53.050 -0.086 0.000 0.912 262 N CB 1.740 40.163 38.487 -0.108 0.000 1.177 262 N HN 0.807 nan 8.380 nan 0.000 0.490 263 E N 2.437 122.644 120.200 0.011 0.000 2.129 263 E HA 0.298 4.609 4.350 -0.066 0.000 0.268 263 E C -1.030 175.565 176.600 -0.009 0.000 0.900 263 E CA -0.683 55.733 56.400 0.026 0.000 0.755 263 E CB 0.923 30.628 29.700 0.009 0.000 1.117 263 E HN 0.172 nan 8.360 nan 0.000 0.410 264 V N 5.023 124.939 119.914 0.002 0.000 2.470 264 V HA 0.100 4.181 4.120 -0.066 0.000 0.276 264 V C 0.075 176.111 176.094 -0.096 0.000 1.040 264 V CA -0.326 61.924 62.300 -0.083 0.000 1.008 264 V CB 1.137 32.907 31.823 -0.088 0.000 0.990 264 V HN 0.502 nan 8.190 nan 0.000 0.477 265 V N 4.940 124.737 119.914 -0.194 0.000 2.435 265 V HA 0.335 4.415 4.120 -0.066 0.000 0.290 265 V C 0.881 176.821 176.094 -0.257 0.000 1.030 265 V CA -0.060 62.122 62.300 -0.195 0.000 0.881 265 V CB 1.936 33.617 31.823 -0.237 0.000 0.983 265 V HN 1.018 nan 8.190 nan 0.000 0.445 266 T N 0.122 114.574 114.554 -0.171 0.000 3.243 266 T HA 0.237 4.548 4.350 -0.066 0.000 0.264 266 T C 0.298 174.919 174.700 -0.130 0.000 1.000 266 T CA -0.351 61.632 62.100 -0.196 0.000 0.901 266 T CB -0.211 68.547 68.868 -0.185 0.000 1.083 266 T HN 0.683 nan 8.240 nan 0.000 0.559 267 E N 1.942 122.077 120.200 -0.109 0.000 2.465 267 E HA 0.076 4.386 4.350 -0.066 0.000 0.260 267 E C -0.574 176.028 176.600 0.003 0.000 0.980 267 E CA 0.282 56.677 56.400 -0.007 0.000 0.927 267 E CB 0.420 30.184 29.700 0.107 0.000 0.934 267 E HN 0.439 nan 8.360 nan 0.000 0.459 268 K N 5.004 125.417 120.400 0.023 0.000 2.427 268 K HA 0.373 4.653 4.320 -0.066 0.000 0.252 268 K C -2.434 174.196 176.600 0.049 0.000 0.931 268 K CA -1.990 54.316 56.287 0.031 0.000 0.793 268 K CB 1.670 34.166 32.500 -0.007 0.000 1.211 268 K HN 0.440 nan 8.250 nan 0.000 0.426 269 P HA -0.034 nan 4.420 nan 0.000 0.266 269 P C -0.850 176.470 177.300 0.033 0.000 1.195 269 P CA -0.202 62.948 63.100 0.082 0.000 0.768 269 P CB 0.503 32.263 31.700 0.099 0.000 0.838 270 K N 3.809 124.229 120.400 0.033 0.000 2.339 270 K HA 0.198 4.479 4.320 -0.066 0.000 0.286 270 K C -2.185 174.300 176.600 -0.192 0.000 1.050 270 K CA -1.614 54.608 56.287 -0.109 0.000 0.956 270 K CB 0.033 32.450 32.500 -0.138 0.000 0.990 270 K HN 0.308 nan 8.250 nan 0.000 0.475 271 P HA 0.036 nan 4.420 nan 0.000 0.271 271 P C -1.416 175.639 177.300 -0.408 0.000 1.226 271 P CA -0.072 62.905 63.100 -0.205 0.000 0.765 271 P CB 0.280 31.876 31.700 -0.172 0.000 0.835 272 W N 2.645 123.924 121.300 -0.035 0.000 2.329 272 W HA 0.298 4.919 4.660 -0.066 0.000 0.312 272 W C 1.010 177.464 176.519 -0.109 0.000 1.054 272 W CA -0.366 56.942 57.345 -0.061 0.000 1.245 272 W CB 0.589 30.018 29.460 -0.052 0.000 1.255 272 W HN 0.292 nan 8.180 nan 0.000 0.436 273 N N 1.663 120.393 118.700 0.048 0.000 2.463 273 N HA -0.023 4.678 4.740 -0.066 0.000 0.181 273 N C -0.710 174.756 175.510 -0.073 0.000 1.078 273 N CA 0.769 53.802 53.050 -0.027 0.000 0.902 273 N CB 0.277 38.742 38.487 -0.038 0.000 0.970 273 N HN 0.510 nan 8.380 nan 0.000 0.451 274 D N -2.522 117.848 120.400 -0.050 0.000 2.570 274 D HA 0.268 4.868 4.640 -0.066 0.000 0.244 274 D C 0.100 176.283 176.300 -0.195 0.000 1.178 274 D CA -0.632 53.268 54.000 -0.166 0.000 0.881 274 D CB 1.202 41.977 40.800 -0.042 0.000 1.453 274 D HN -0.235 nan 8.370 nan 0.000 0.447 275 F N 0.150 120.138 119.950 0.063 0.000 2.293 275 F HA 0.213 4.700 4.527 -0.067 0.000 0.297 275 F C 1.272 177.051 175.800 -0.035 0.000 1.089 275 F CA 0.494 58.505 58.000 0.020 0.000 1.377 275 F CB 0.249 39.268 39.000 0.031 0.000 1.051 275 F HN 0.167 nan 8.300 nan 0.000 0.511 276 S N -1.126 114.648 115.700 0.125 0.000 2.636 276 S HA 0.189 4.620 4.470 -0.066 0.000 0.268 276 S C -0.195 174.400 174.600 -0.008 0.000 1.159 276 S CA -0.341 57.888 58.200 0.048 0.000 0.815 276 S CB 0.704 63.953 63.200 0.082 0.000 1.130 276 S HN 0.193 nan 8.310 nan 0.000 0.471 277 D N 0.262 120.669 120.400 0.012 0.000 2.347 277 D HA 0.052 4.652 4.640 -0.066 0.000 0.215 277 D C 0.305 176.508 176.300 -0.162 0.000 0.976 277 D CA 1.062 55.029 54.000 -0.055 0.000 0.884 277 D CB -0.408 40.386 40.800 -0.010 0.000 0.915 277 D HN 0.484 nan 8.370 nan 0.000 0.526 278 H N -1.206 117.784 119.070 -0.133 0.000 2.533 278 H HA 0.372 4.889 4.556 -0.066 0.000 0.343 278 H C -0.664 174.569 175.328 -0.158 0.000 1.160 278 H CA -0.655 55.319 56.048 -0.122 0.000 1.218 278 H CB 0.788 30.534 29.762 -0.027 0.000 1.566 278 H HN -0.161 nan 8.280 nan 0.000 0.522 279 Y N 1.262 121.657 120.300 0.158 0.000 2.300 279 Y HA 0.248 4.759 4.550 -0.066 0.000 0.328 279 Y C -1.577 174.392 175.900 0.115 0.000 1.270 279 Y CA -2.096 56.084 58.100 0.134 0.000 1.352 279 Y CB -0.149 38.366 38.460 0.092 0.000 1.286 279 Y HN 0.581 nan 8.280 nan 0.000 0.536 280 P HA 0.199 nan 4.420 nan 0.000 0.278 280 P C -1.087 176.272 177.300 0.098 0.000 1.238 280 P CA -0.193 62.983 63.100 0.126 0.000 0.794 280 P CB 0.597 32.335 31.700 0.063 0.000 0.955 281 I N 2.333 122.934 120.570 0.052 0.000 2.359 281 I HA 0.309 4.439 4.170 -0.066 0.000 0.294 281 I C 0.616 176.732 176.117 -0.002 0.000 0.987 281 I CA -0.813 60.499 61.300 0.020 0.000 1.225 281 I CB 0.893 38.897 38.000 0.006 0.000 1.366 281 I HN 0.284 nan 8.210 nan 0.000 0.466 282 K N 4.119 124.511 120.400 -0.013 0.000 2.159 282 K HA 0.783 5.064 4.320 -0.066 0.000 0.266 282 K C -0.763 175.757 176.600 -0.132 0.000 0.975 282 K CA -0.485 55.799 56.287 -0.005 0.000 0.865 282 K CB 1.748 34.305 32.500 0.096 0.000 1.087 282 K HN 0.773 nan 8.250 nan 0.000 0.446 283 A N 3.734 126.487 122.820 -0.112 0.000 2.356 283 A HA 0.658 4.938 4.320 -0.066 0.000 0.310 283 A C -1.583 175.907 177.584 -0.156 0.000 1.075 283 A CA -0.653 51.235 52.037 -0.249 0.000 0.746 283 A CB 0.422 19.342 19.000 -0.133 0.000 1.221 283 A HN 0.774 nan 8.150 nan 0.000 0.443 284 Y N -1.184 119.113 120.300 -0.005 0.000 2.705 284 Y HA 0.744 5.255 4.550 -0.066 0.000 0.332 284 Y C -0.257 175.641 175.900 -0.005 0.000 1.221 284 Y CA -1.206 56.891 58.100 -0.006 0.000 1.059 284 Y CB 1.285 39.741 38.460 -0.006 0.000 1.298 284 Y HN 0.315 nan 8.280 nan 0.000 0.459 285 S N 1.646 117.514 115.700 0.279 0.000 2.505 285 S HA 0.360 4.790 4.470 -0.066 0.000 0.280 285 S C -0.432 174.266 174.600 0.163 0.000 1.197 285 S CA -0.995 57.305 58.200 0.168 0.000 1.138 285 S CB 0.227 63.477 63.200 0.083 0.000 1.010 285 S HN 0.460 nan 8.310 nan 0.000 0.480 286 K N 0.000 120.525 120.400 0.209 0.000 2.780 286 K HA 0.000 4.281 4.320 -0.066 0.000 0.191 286 K CA 0.000 56.354 56.287 0.111 0.000 0.838 286 K CB 0.000 32.584 32.500 0.140 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543