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_E 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 0.000 176.280 176.300 -0.033 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 0.459 115.007 114.554 -0.011 0.000 2.959 8 T HA 0.195 4.545 4.350 -0.000 0.000 0.254 8 T C -0.815 173.907 174.700 0.037 0.000 1.003 8 T CA 0.635 62.733 62.100 -0.004 0.000 0.950 8 T CB -0.134 68.748 68.868 0.024 0.000 1.090 8 T HN 0.325 nan 8.240 nan 0.000 0.503 9 D N 1.766 122.195 120.400 0.048 0.000 2.256 9 D HA 0.454 5.094 4.640 -0.000 0.000 0.250 9 D C 0.052 176.370 176.300 0.029 0.000 1.093 9 D CA -0.486 53.581 54.000 0.112 0.000 0.882 9 D CB 0.815 41.683 40.800 0.113 0.000 1.185 9 D HN 0.319 nan 8.370 nan 0.000 0.437 10 L N 0.678 121.897 121.223 -0.006 0.000 2.397 10 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 10 L C 0.600 177.408 176.870 -0.104 0.000 1.040 10 L CA -1.228 53.527 54.840 -0.141 0.000 0.800 10 L CB 0.800 42.662 42.059 -0.328 0.000 1.324 10 L HN 0.263 nan 8.230 nan 0.000 0.469 11 K N 1.790 122.137 120.400 -0.088 0.000 2.484 11 K HA 0.473 4.792 4.320 -0.000 0.000 0.226 11 K C -1.270 175.283 176.600 -0.078 0.000 1.031 11 K CA -0.440 55.816 56.287 -0.051 0.000 1.026 11 K CB 0.865 33.370 32.500 0.009 0.000 1.412 11 K HN 0.239 nan 8.250 nan 0.000 0.492 12 L N 1.074 122.210 121.223 -0.146 0.000 2.468 12 L HA 0.425 4.765 4.340 -0.000 0.000 0.254 12 L C 0.008 176.812 176.870 -0.111 0.000 1.171 12 L CA -0.734 54.006 54.840 -0.166 0.000 0.809 12 L CB 0.868 42.783 42.059 -0.239 0.000 1.155 12 L HN 0.142 nan 8.230 nan 0.000 0.473 13 V N 0.190 120.019 119.914 -0.141 0.000 2.567 13 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 13 V C -0.413 175.582 176.094 -0.165 0.000 1.047 13 V CA -0.509 61.721 62.300 -0.116 0.000 0.880 13 V CB 1.799 33.582 31.823 -0.067 0.000 1.009 13 V HN 0.789 nan 8.190 nan 0.000 0.429 14 S N 4.102 119.735 115.700 -0.112 0.000 2.617 14 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 14 S C -0.747 173.849 174.600 -0.006 0.000 1.189 14 S CA -0.262 57.885 58.200 -0.089 0.000 1.036 14 S CB 0.906 64.086 63.200 -0.033 0.000 1.014 14 S HN 0.945 nan 8.310 nan 0.000 0.522 15 H N 2.949 121.949 119.070 -0.116 0.000 3.278 15 H HA 0.177 4.733 4.556 -0.000 0.000 0.326 15 H C -1.094 174.251 175.328 0.029 0.000 1.113 15 H CA -0.717 55.312 56.048 -0.032 0.000 1.553 15 H CB 0.443 30.234 29.762 0.049 0.000 1.997 15 H HN 0.693 nan 8.280 nan 0.000 0.456 16 N N 3.953 122.671 118.700 0.030 0.000 2.434 16 N HA -0.043 4.697 4.740 -0.000 0.000 0.268 16 N C 0.916 176.244 175.510 -0.303 0.000 1.256 16 N CA 0.454 53.418 53.050 -0.143 0.000 0.914 16 N CB 1.134 39.546 38.487 -0.125 0.000 1.088 16 N HN 0.497 nan 8.380 nan 0.000 0.478 17 V N 2.744 122.480 119.914 -0.296 0.000 3.483 17 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 17 V C 0.466 176.501 176.094 -0.099 0.000 1.389 17 V CA -0.435 61.672 62.300 -0.321 0.000 1.101 17 V CB -1.718 29.949 31.823 -0.261 0.000 0.971 17 V HN 0.687 nan 8.190 nan 0.000 0.434 18 Y N 1.618 121.779 120.300 -0.231 0.000 3.108 18 Y HA -0.268 4.282 4.550 0.000 0.000 0.208 18 Y C 0.360 176.157 175.900 -0.171 0.000 1.245 18 Y CA 0.581 58.575 58.100 -0.177 0.000 1.171 18 Y CB -1.289 37.095 38.460 -0.128 0.000 1.331 18 Y HN 0.517 nan 8.280 nan 0.000 0.534 19 M N 2.883 122.300 119.600 -0.305 0.000 2.628 19 M HA 0.280 4.760 4.480 -0.000 0.000 0.327 19 M C -0.076 176.102 176.300 -0.204 0.000 1.223 19 M CA -0.241 54.888 55.300 -0.286 0.000 1.221 19 M CB 0.105 32.567 32.600 -0.231 0.000 1.202 19 M HN 0.160 nan 8.290 nan 0.000 0.473 20 L N 0.832 121.841 121.223 -0.358 0.000 2.473 20 L HA 0.130 4.470 4.340 -0.000 0.000 0.268 20 L C 1.248 178.102 176.870 -0.028 0.000 1.215 20 L CA -0.098 54.620 54.840 -0.204 0.000 0.823 20 L CB 0.724 42.368 42.059 -0.692 0.000 1.099 20 L HN 0.562 nan 8.230 nan 0.000 0.483 21 S N 0.251 116.011 115.700 0.099 0.000 2.629 21 S HA -0.069 4.401 4.470 -0.000 0.000 0.302 21 S C 1.426 176.120 174.600 0.157 0.000 1.244 21 S CA -0.020 58.255 58.200 0.125 0.000 1.098 21 S CB 0.246 63.518 63.200 0.121 0.000 0.858 21 S HN 0.799 nan 8.310 nan 0.000 0.502 22 T N 2.848 117.448 114.554 0.078 0.000 3.025 22 T HA -0.077 4.272 4.350 -0.000 0.000 0.270 22 T C 1.564 176.341 174.700 0.127 0.000 1.126 22 T CA 1.258 63.419 62.100 0.102 0.000 1.105 22 T CB -0.304 68.595 68.868 0.052 0.000 0.884 22 T HN 0.450 nan 8.240 nan 0.000 0.522 23 V N 0.757 120.730 119.914 0.097 0.000 2.407 23 V HA 0.046 4.166 4.120 -0.000 0.000 0.245 23 V C 2.398 178.499 176.094 0.011 0.000 1.041 23 V CA 1.132 63.467 62.300 0.059 0.000 1.040 23 V CB -0.469 31.377 31.823 0.039 0.000 0.671 23 V HN 0.381 nan 8.190 nan 0.000 0.455 24 L N -1.715 119.497 121.223 -0.019 0.000 2.375 24 L HA 0.129 4.469 4.340 -0.000 0.000 0.215 24 L C 0.113 176.702 176.870 -0.469 0.000 1.108 24 L CA 1.119 55.797 54.840 -0.270 0.000 0.830 24 L CB -0.340 41.479 42.059 -0.399 0.000 0.959 24 L HN 0.316 nan 8.230 nan 0.000 0.457 25 Y N -1.255 119.110 120.300 0.109 0.000 2.594 25 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 25 Y C -2.000 174.073 175.900 0.289 0.000 1.019 25 Y CA -1.664 56.573 58.100 0.229 0.000 1.306 25 Y CB 1.017 39.555 38.460 0.130 0.000 1.094 25 Y HN -0.093 nan 8.280 nan 0.000 0.534 26 P HA 0.078 nan 4.420 nan 0.000 0.244 26 P C 0.061 177.472 177.300 0.184 0.000 1.191 26 P CA 0.592 63.821 63.100 0.215 0.000 0.829 26 P CB 0.667 32.441 31.700 0.124 0.000 1.008 27 N N -0.408 118.355 118.700 0.105 0.000 3.170 27 N HA 0.131 4.871 4.740 -0.000 0.000 0.305 27 N C -0.747 174.573 175.510 -0.317 0.000 1.499 27 N CA -0.087 52.909 53.050 -0.090 0.000 1.110 27 N CB -0.523 37.862 38.487 -0.171 0.000 1.390 27 N HN 0.201 nan 8.380 nan 0.000 0.508 28 W N -0.892 120.441 121.300 0.055 0.000 2.284 28 W HA 0.293 4.953 4.660 -0.001 0.000 0.334 28 W C 1.210 177.753 176.519 0.039 0.000 0.917 28 W CA -0.734 56.636 57.345 0.041 0.000 1.621 28 W CB 0.340 29.819 29.460 0.032 0.000 1.129 28 W HN 0.277 nan 8.180 nan 0.000 0.528 29 G N 1.622 110.546 108.800 0.206 0.000 2.341 29 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.292 29 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.292 29 G C 0.884 175.873 174.900 0.149 0.000 1.021 29 G CA 0.891 46.099 45.100 0.179 0.000 0.905 29 G HN 0.306 nan 8.290 nan 0.000 0.508 30 Q N -1.412 118.432 119.800 0.074 0.000 2.135 30 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 30 Q C 2.138 178.066 176.000 -0.120 0.000 0.981 30 Q CA 2.280 58.033 55.803 -0.083 0.000 0.856 30 Q CB -0.255 28.329 28.738 -0.257 0.000 0.902 30 Q HN 0.796 nan 8.270 nan 0.000 0.425 31 Y N 0.490 120.826 120.300 0.060 0.000 2.109 31 Y HA -0.148 4.402 4.550 -0.000 0.000 0.285 31 Y C 2.027 177.957 175.900 0.050 0.000 1.131 31 Y CA 1.202 59.327 58.100 0.042 0.000 1.121 31 Y CB -0.282 38.204 38.460 0.043 0.000 0.987 31 Y HN -0.020 nan 8.280 nan 0.000 0.495 32 K N -0.022 120.524 120.400 0.242 0.000 2.113 32 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 32 K C 2.152 178.833 176.600 0.136 0.000 1.047 32 K CA 1.712 58.100 56.287 0.169 0.000 0.928 32 K CB -0.251 32.342 32.500 0.154 0.000 0.716 32 K HN 0.285 nan 8.250 nan 0.000 0.446 33 R N 0.055 120.630 120.500 0.124 0.000 2.119 33 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 33 R C 2.345 178.695 176.300 0.084 0.000 1.088 33 R CA 0.839 57.006 56.100 0.110 0.000 0.984 33 R CB -0.156 30.213 30.300 0.115 0.000 0.884 33 R HN 0.178 nan 8.270 nan 0.000 0.447 34 A N 1.364 124.214 122.820 0.051 0.000 1.972 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 34 A C 1.402 179.013 177.584 0.045 0.000 1.169 34 A CA 1.660 53.706 52.037 0.015 0.000 0.635 34 A CB -0.228 18.762 19.000 -0.017 0.000 0.810 34 A HN 0.141 nan 8.150 nan 0.000 0.446 35 D N -0.057 120.388 120.400 0.076 0.000 2.103 35 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 35 D C 1.944 178.290 176.300 0.076 0.000 0.978 35 D CA 0.791 54.834 54.000 0.072 0.000 0.829 35 D CB -0.362 40.486 40.800 0.081 0.000 0.981 35 D HN 0.409 nan 8.370 nan 0.000 0.464 36 L N 0.647 121.928 121.223 0.097 0.000 2.081 36 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 36 L C 2.445 179.381 176.870 0.111 0.000 1.080 36 L CA 0.773 55.680 54.840 0.112 0.000 0.754 36 L CB -0.244 41.894 42.059 0.131 0.000 0.893 36 L HN 0.075 nan 8.230 nan 0.000 0.433 37 I N -0.614 120.025 120.570 0.115 0.000 2.252 37 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 37 I C 2.596 178.724 176.117 0.019 0.000 1.102 37 I CA 1.359 62.727 61.300 0.114 0.000 1.385 37 I CB -0.926 37.175 38.000 0.169 0.000 1.064 37 I HN 0.292 nan 8.210 nan 0.000 0.414 38 G N 0.189 109.011 108.800 0.036 0.000 2.462 38 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 38 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 38 G C 1.545 176.452 174.900 0.012 0.000 1.121 38 G CA 0.524 45.641 45.100 0.028 0.000 0.758 38 G HN 0.461 nan 8.290 nan 0.000 0.559 39 Q N 0.255 120.068 119.800 0.021 0.000 2.376 39 Q HA 0.137 4.477 4.340 -0.000 0.000 0.206 39 Q C 1.817 177.824 176.000 0.012 0.000 0.921 39 Q CA 0.235 56.054 55.803 0.027 0.000 0.911 39 Q CB 0.305 29.075 28.738 0.054 0.000 1.032 39 Q HN 0.512 nan 8.270 nan 0.000 0.510 40 S N -0.393 115.297 115.700 -0.017 0.000 2.572 40 S HA 0.018 4.488 4.470 -0.000 0.000 0.262 40 S C 1.000 175.563 174.600 -0.062 0.000 1.375 40 S CA 0.054 58.239 58.200 -0.024 0.000 0.996 40 S CB 1.058 64.204 63.200 -0.090 0.000 0.892 40 S HN 0.091 nan 8.310 nan 0.000 0.562 41 S N 0.657 116.364 115.700 0.010 0.000 2.404 41 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 41 S C 1.610 176.222 174.600 0.021 0.000 1.040 41 S CA 0.806 59.021 58.200 0.025 0.000 0.957 41 S CB -0.801 62.440 63.200 0.068 0.000 0.826 41 S HN 0.896 nan 8.310 nan 0.000 0.491 42 Y N 1.359 121.675 120.300 0.027 0.000 2.256 42 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 42 Y C 1.947 177.865 175.900 0.029 0.000 1.155 42 Y CA 0.801 58.906 58.100 0.008 0.000 1.203 42 Y CB -0.520 37.919 38.460 -0.036 0.000 0.980 42 Y HN 0.189 nan 8.280 nan 0.000 0.530 43 I N 0.986 121.206 120.570 -0.584 0.000 2.830 43 I HA -0.044 4.126 4.170 -0.000 0.000 0.263 43 I C 0.541 176.673 176.117 0.025 0.000 1.230 43 I CA 0.308 61.406 61.300 -0.337 0.000 1.480 43 I CB -0.503 37.252 38.000 -0.409 0.000 1.095 43 I HN 0.125 nan 8.210 nan 0.000 0.455 44 K N 1.339 121.753 120.400 0.023 0.000 2.154 44 K HA 0.218 4.538 4.320 -0.000 0.000 0.264 44 K C 0.298 176.959 176.600 0.101 0.000 1.008 44 K CA -0.329 56.004 56.287 0.078 0.000 0.937 44 K CB 0.355 32.868 32.500 0.023 0.000 1.002 44 K HN 0.042 nan 8.250 nan 0.000 0.469 45 N N 1.185 119.932 118.700 0.078 0.000 2.776 45 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 45 N C -1.006 174.571 175.510 0.112 0.000 1.111 45 N CA 0.681 53.768 53.050 0.062 0.000 0.711 45 N CB -1.363 37.151 38.487 0.044 0.000 1.065 45 N HN 0.654 nan 8.380 nan 0.000 0.556 46 N N 0.151 118.982 118.700 0.219 0.000 2.671 46 N HA 0.331 5.071 4.740 -0.000 0.000 0.303 46 N C 0.641 176.336 175.510 0.309 0.000 1.277 46 N CA -0.386 52.797 53.050 0.221 0.000 0.933 46 N CB 0.873 39.462 38.487 0.169 0.000 1.190 46 N HN -0.097 nan 8.380 nan 0.000 0.600 47 D N -0.359 120.174 120.400 0.222 0.000 2.470 47 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 47 D C -0.139 176.294 176.300 0.222 0.000 1.054 47 D CA 0.778 54.930 54.000 0.254 0.000 0.896 47 D CB 1.150 41.991 40.800 0.067 0.000 1.118 47 D HN 0.083 nan 8.370 nan 0.000 0.497 48 V N 1.148 121.079 119.914 0.028 0.000 2.808 48 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 48 V C -0.604 175.333 176.094 -0.260 0.000 1.099 48 V CA -0.846 61.395 62.300 -0.098 0.000 0.920 48 V CB 3.100 34.841 31.823 -0.137 0.000 1.014 48 V HN -0.268 nan 8.190 nan 0.000 0.425 49 V N 5.162 124.835 119.914 -0.402 0.000 2.604 49 V HA 0.564 4.684 4.120 -0.000 0.000 0.305 49 V C -0.427 175.382 176.094 -0.474 0.000 1.043 49 V CA -0.474 61.513 62.300 -0.522 0.000 0.888 49 V CB 2.046 33.398 31.823 -0.785 0.000 0.995 49 V HN 0.691 nan 8.190 nan 0.000 0.429 50 I N 4.655 124.965 120.570 -0.432 0.000 2.354 50 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 50 I C -0.867 175.017 176.117 -0.388 0.000 0.989 50 I CA -0.200 60.934 61.300 -0.276 0.000 1.188 50 I CB 1.328 39.265 38.000 -0.105 0.000 1.342 50 I HN 0.395 nan 8.210 nan 0.000 0.457 51 F N 4.428 124.373 119.950 -0.008 0.000 2.470 51 F HA 0.501 5.027 4.527 -0.000 0.000 0.329 51 F C 0.460 176.213 175.800 -0.078 0.000 1.072 51 F CA -0.523 57.452 58.000 -0.041 0.000 0.989 51 F CB 1.170 40.134 39.000 -0.060 0.000 1.193 51 F HN 0.403 nan 8.300 nan 0.000 0.481 52 N N -0.048 118.685 118.700 0.055 0.000 2.509 52 N HA 0.213 4.953 4.740 -0.000 0.000 0.280 52 N C -0.820 174.477 175.510 -0.354 0.000 1.306 52 N CA -0.724 52.231 53.050 -0.159 0.000 0.782 52 N CB 1.669 40.002 38.487 -0.257 0.000 1.493 52 N HN 0.598 nan 8.380 nan 0.000 0.498 53 E N -0.253 119.578 120.200 -0.614 0.000 2.325 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.232 53 E C -0.633 175.394 176.600 -0.955 0.000 1.276 53 E CA 0.345 56.096 56.400 -1.082 0.000 0.717 53 E CB -0.968 28.440 29.700 -0.486 0.000 1.192 53 E HN 0.521 nan 8.360 nan 0.000 0.380 54 A N 0.335 122.731 122.820 -0.707 0.000 3.168 54 A HA 0.350 4.670 4.320 -0.000 0.000 0.260 54 A C 0.574 177.979 177.584 -0.297 0.000 1.598 54 A CA -0.350 51.444 52.037 -0.404 0.000 1.285 54 A CB -0.363 18.488 19.000 -0.249 0.000 1.149 54 A HN 0.226 nan 8.150 nan 0.000 0.630 55 F N 0.096 120.005 119.950 -0.069 0.000 2.179 55 F HA 0.035 4.561 4.527 -0.000 0.000 0.292 55 F C 1.186 176.959 175.800 -0.045 0.000 1.089 55 F CA 0.393 58.368 58.000 -0.041 0.000 1.295 55 F CB -0.496 38.473 39.000 -0.051 0.000 1.041 55 F HN 0.481 nan 8.300 nan 0.000 0.487 56 D N 0.538 120.999 120.400 0.102 0.000 2.417 56 D HA -0.013 4.627 4.640 -0.000 0.000 0.250 56 D C 1.101 177.406 176.300 0.007 0.000 1.166 56 D CA 0.152 54.170 54.000 0.029 0.000 0.881 56 D CB 0.472 41.231 40.800 -0.069 0.000 1.164 56 D HN -0.065 nan 8.370 nan 0.000 0.467 57 N N 3.107 121.832 118.700 0.042 0.000 2.069 57 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 57 N C 1.799 177.337 175.510 0.047 0.000 1.031 57 N CA 1.308 54.386 53.050 0.047 0.000 0.852 57 N CB -0.704 37.819 38.487 0.061 0.000 1.018 57 N HN 0.593 nan 8.380 nan 0.000 0.423 58 G N 0.761 109.609 108.800 0.080 0.000 2.524 58 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 58 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 58 G C 1.655 176.643 174.900 0.147 0.000 1.239 58 G CA 1.610 46.826 45.100 0.193 0.000 0.798 58 G HN 0.467 nan 8.290 nan 0.000 0.557 59 A N 0.266 123.010 122.820 -0.126 0.000 1.978 59 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 59 A C 2.655 180.163 177.584 -0.125 0.000 1.170 59 A CA 2.291 54.198 52.037 -0.216 0.000 0.636 59 A CB -0.743 17.968 19.000 -0.481 0.000 0.810 59 A HN 0.334 nan 8.150 nan 0.000 0.448 60 S N -0.467 115.165 115.700 -0.112 0.000 2.368 60 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 60 S C 1.816 176.361 174.600 -0.091 0.000 1.044 60 S CA 1.937 60.069 58.200 -0.113 0.000 1.062 60 S CB -0.432 62.735 63.200 -0.055 0.000 0.931 60 S HN 0.717 nan 8.310 nan 0.000 0.440 61 D N 0.335 120.718 120.400 -0.028 0.000 2.097 61 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 61 D C 2.007 178.302 176.300 -0.008 0.000 0.984 61 D CA 1.066 55.059 54.000 -0.011 0.000 0.826 61 D CB -0.176 40.637 40.800 0.021 0.000 0.973 61 D HN 0.096 nan 8.370 nan 0.000 0.460 62 K N 0.125 120.544 120.400 0.031 0.000 2.089 62 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 62 K C 1.924 178.518 176.600 -0.009 0.000 1.048 62 K CA 0.978 57.294 56.287 0.048 0.000 0.926 62 K CB -0.724 31.862 32.500 0.143 0.000 0.714 62 K HN 0.169 nan 8.250 nan 0.000 0.448 63 L N 0.463 121.641 121.223 -0.076 0.000 1.961 63 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 63 L C 2.002 178.786 176.870 -0.143 0.000 1.075 63 L CA 1.662 56.407 54.840 -0.158 0.000 0.749 63 L CB -0.837 41.020 42.059 -0.336 0.000 0.890 63 L HN 0.283 nan 8.230 nan 0.000 0.433 64 L N -0.626 120.499 121.223 -0.164 0.000 2.137 64 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 64 L C 2.723 179.588 176.870 -0.009 0.000 1.085 64 L CA 1.611 56.408 54.840 -0.072 0.000 0.760 64 L CB -0.814 41.211 42.059 -0.057 0.000 0.893 64 L HN 0.490 nan 8.230 nan 0.000 0.434 65 S N 0.020 115.711 115.700 -0.016 0.000 2.345 65 S HA -0.142 4.327 4.470 -0.000 0.000 0.219 65 S C 1.760 176.369 174.600 0.016 0.000 1.031 65 S CA 1.425 59.626 58.200 0.001 0.000 0.984 65 S CB -0.149 63.051 63.200 -0.001 0.000 0.874 65 S HN 0.453 nan 8.310 nan 0.000 0.451 66 N N 1.507 120.217 118.700 0.016 0.000 2.091 66 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 66 N C 1.515 177.061 175.510 0.060 0.000 1.021 66 N CA 1.739 54.807 53.050 0.030 0.000 0.862 66 N CB -0.801 37.703 38.487 0.028 0.000 1.018 66 N HN 0.558 nan 8.380 nan 0.000 0.429 67 V N -1.976 117.996 119.914 0.097 0.000 3.499 67 V HA 0.256 4.376 4.120 -0.000 0.000 0.308 67 V C 1.670 177.888 176.094 0.206 0.000 1.319 67 V CA 0.230 62.648 62.300 0.197 0.000 1.194 67 V CB -0.391 31.604 31.823 0.286 0.000 1.072 67 V HN 0.047 nan 8.190 nan 0.000 0.426 68 K N 0.784 121.245 120.400 0.103 0.000 2.155 68 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 68 K C 2.121 178.740 176.600 0.032 0.000 1.052 68 K CA 0.954 57.282 56.287 0.068 0.000 0.948 68 K CB -0.007 32.503 32.500 0.017 0.000 0.728 68 K HN 0.464 nan 8.250 nan 0.000 0.448 69 K N 0.560 120.967 120.400 0.011 0.000 2.020 69 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 69 K C 2.063 178.617 176.600 -0.076 0.000 1.050 69 K CA 1.905 58.172 56.287 -0.032 0.000 0.929 69 K CB -0.074 32.408 32.500 -0.031 0.000 0.714 69 K HN 0.318 nan 8.250 nan 0.000 0.443 70 E N -0.507 119.620 120.200 -0.122 0.000 2.190 70 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 70 E C -0.270 176.024 176.600 -0.511 0.000 0.978 70 E CA 0.402 56.586 56.400 -0.360 0.000 0.839 70 E CB 0.356 29.748 29.700 -0.513 0.000 0.787 70 E HN 0.231 nan 8.360 nan 0.000 0.473 71 Y N -0.342 119.986 120.300 0.047 0.000 2.837 71 Y HA 0.311 4.861 4.550 -0.000 0.000 0.356 71 Y C -2.135 173.820 175.900 0.091 0.000 1.035 71 Y CA -2.469 55.685 58.100 0.089 0.000 1.165 71 Y CB 1.289 39.803 38.460 0.091 0.000 1.147 71 Y HN 0.096 nan 8.280 nan 0.000 0.628 72 P HA -0.156 nan 4.420 nan 0.000 0.217 72 P C -0.502 176.733 177.300 -0.109 0.000 1.150 72 P CA 1.498 64.570 63.100 -0.047 0.000 0.832 72 P CB 0.111 31.671 31.700 -0.233 0.000 0.787 73 Y N 0.224 120.555 120.300 0.052 0.000 2.425 73 Y HA 0.317 4.866 4.550 -0.000 0.000 0.347 73 Y C 1.090 177.012 175.900 0.038 0.000 0.976 73 Y CA -0.426 57.694 58.100 0.034 0.000 1.190 73 Y CB 0.247 38.730 38.460 0.037 0.000 1.136 73 Y HN -0.027 nan 8.280 nan 0.000 0.517 74 Q N 1.083 120.944 119.800 0.101 0.000 2.552 74 Q HA 0.600 4.939 4.340 -0.000 0.000 0.289 74 Q C -0.522 175.459 176.000 -0.031 0.000 1.097 74 Q CA -1.248 54.588 55.803 0.055 0.000 0.812 74 Q CB 2.436 31.194 28.738 0.034 0.000 1.460 74 Q HN 0.685 nan 8.270 nan 0.000 0.452 75 T N -2.593 111.921 114.554 -0.067 0.000 2.940 75 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 75 T C -2.513 171.988 174.700 -0.331 0.000 1.045 75 T CA -1.999 59.939 62.100 -0.269 0.000 1.018 75 T CB 1.254 70.019 68.868 -0.171 0.000 1.151 75 T HN 0.194 nan 8.240 nan 0.000 0.529 76 P HA 0.360 nan 4.420 nan 0.000 0.277 76 P C -0.724 176.612 177.300 0.060 0.000 1.276 76 P CA -0.715 62.174 63.100 -0.353 0.000 0.788 76 P CB 0.231 31.580 31.700 -0.586 0.000 1.114 77 V N 1.458 121.483 119.914 0.184 0.000 2.461 77 V HA 0.051 4.171 4.120 -0.000 0.000 0.275 77 V C 0.616 176.967 176.094 0.429 0.000 1.047 77 V CA -0.567 61.894 62.300 0.268 0.000 0.955 77 V CB 0.462 32.379 31.823 0.156 0.000 0.988 77 V HN 0.397 nan 8.190 nan 0.000 0.471 78 L N 5.969 127.429 121.223 0.395 0.000 2.653 78 L HA 0.311 4.650 4.340 -0.000 0.000 0.288 78 L C 1.259 178.221 176.870 0.153 0.000 1.243 78 L CA 1.723 56.676 54.840 0.189 0.000 0.906 78 L CB -0.260 41.821 42.059 0.037 0.000 1.154 78 L HN 1.042 nan 8.230 nan 0.000 0.498 79 G N 3.409 112.264 108.800 0.092 0.000 2.168 79 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 79 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 79 G C 1.171 176.238 174.900 0.279 0.000 0.997 79 G CA 0.867 46.096 45.100 0.215 0.000 0.708 79 G HN 0.904 nan 8.290 nan 0.000 0.520 80 R N 0.212 120.900 120.500 0.314 0.000 2.064 80 R HA 0.341 4.681 4.340 -0.000 0.000 0.221 80 R C 1.600 178.081 176.300 0.302 0.000 1.136 80 R CA 1.652 57.907 56.100 0.258 0.000 0.980 80 R CB 0.043 30.471 30.300 0.213 0.000 0.876 80 R HN 0.835 nan 8.270 nan 0.000 0.437 81 S N -1.777 114.129 115.700 0.343 0.000 2.685 81 S HA 0.163 4.633 4.470 -0.000 0.000 0.282 81 S C -0.121 174.593 174.600 0.190 0.000 1.159 81 S CA -0.950 57.418 58.200 0.280 0.000 0.833 81 S CB 1.844 65.152 63.200 0.180 0.000 1.151 81 S HN 0.265 nan 8.310 nan 0.000 0.485 82 Q N 0.705 120.514 119.800 0.015 0.000 2.403 82 Q HA 0.227 4.566 4.340 -0.000 0.000 0.203 82 Q C -0.108 175.974 176.000 0.136 0.000 0.932 82 Q CA 0.088 55.845 55.803 -0.077 0.000 0.945 82 Q CB 0.154 28.744 28.738 -0.247 0.000 1.045 82 Q HN 0.650 nan 8.270 nan 0.000 0.511 83 S N -0.112 115.668 115.700 0.134 0.000 2.562 83 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 83 S C 1.028 175.609 174.600 -0.032 0.000 1.281 83 S CA -0.042 58.192 58.200 0.057 0.000 1.045 83 S CB 1.467 64.681 63.200 0.024 0.000 0.962 83 S HN 0.491 nan 8.310 nan 0.000 0.503 84 G N 0.772 109.522 108.800 -0.083 0.000 2.175 84 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.244 84 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.244 84 G C -0.388 174.311 174.900 -0.336 0.000 0.982 84 G CA -0.431 44.524 45.100 -0.241 0.000 0.641 84 G HN 0.639 nan 8.290 nan 0.000 0.527 85 W N 0.603 121.895 121.300 -0.014 0.000 2.520 85 W HA 0.647 5.306 4.660 -0.000 0.000 0.323 85 W C 0.693 177.215 176.519 0.005 0.000 1.062 85 W CA -0.748 56.591 57.345 -0.008 0.000 1.215 85 W CB 1.191 30.621 29.460 -0.050 0.000 1.340 85 W HN -0.088 nan 8.180 nan 0.000 0.516 86 D N 1.205 121.784 120.400 0.299 0.000 2.264 86 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 86 D C 0.199 176.603 176.300 0.173 0.000 0.966 86 D CA 1.400 55.520 54.000 0.200 0.000 0.864 86 D CB 0.371 41.291 40.800 0.200 0.000 0.933 86 D HN 0.226 nan 8.370 nan 0.000 0.499 87 K N -1.285 119.229 120.400 0.190 0.000 2.578 87 K HA 0.270 4.590 4.320 -0.000 0.000 0.269 87 K C -1.686 174.904 176.600 -0.017 0.000 0.941 87 K CA -0.433 55.909 56.287 0.092 0.000 0.847 87 K CB 1.950 34.521 32.500 0.118 0.000 1.397 87 K HN -0.289 nan 8.250 nan 0.000 0.422 88 T N 2.912 117.403 114.554 -0.105 0.000 2.963 88 T HA 0.236 4.586 4.350 -0.000 0.000 0.328 88 T C -1.100 173.460 174.700 -0.234 0.000 1.048 88 T CA -0.813 61.126 62.100 -0.269 0.000 1.033 88 T CB 0.626 69.271 68.868 -0.370 0.000 1.010 88 T HN 0.578 nan 8.240 nan 0.000 0.469 89 E N 1.904 121.939 120.200 -0.275 0.000 2.299 89 E HA 0.813 5.162 4.350 -0.000 0.000 0.260 89 E C 0.422 176.668 176.600 -0.589 0.000 0.944 89 E CA -1.308 54.921 56.400 -0.284 0.000 0.815 89 E CB 1.770 31.405 29.700 -0.107 0.000 1.252 89 E HN 0.709 nan 8.360 nan 0.000 0.418 90 G N 0.399 108.884 108.800 -0.525 0.000 2.660 90 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 90 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 90 G C -0.325 174.434 174.900 -0.235 0.000 1.345 90 G CA -0.202 44.565 45.100 -0.556 0.000 0.877 90 G HN 0.474 nan 8.290 nan 0.000 0.549 91 S N 0.517 116.132 115.700 -0.142 0.000 3.697 91 S HA 0.308 4.778 4.470 -0.000 0.000 0.207 91 S C 0.145 174.714 174.600 -0.051 0.000 1.459 91 S CA 0.051 58.216 58.200 -0.058 0.000 1.122 91 S CB -0.337 62.852 63.200 -0.019 0.000 1.311 91 S HN 0.746 nan 8.310 nan 0.000 0.487 92 Y N 2.468 122.666 120.300 -0.170 0.000 2.632 92 Y HA 0.239 4.789 4.550 -0.000 0.000 0.329 92 Y C 0.424 176.269 175.900 -0.091 0.000 1.174 92 Y CA 0.268 58.278 58.100 -0.150 0.000 1.469 92 Y CB 0.325 38.676 38.460 -0.182 0.000 1.242 92 Y HN 0.278 nan 8.280 nan 0.000 0.540 93 S N 3.473 118.752 115.700 -0.703 0.000 2.503 93 S HA 0.377 4.846 4.470 -0.000 0.000 0.301 93 S C 0.363 174.550 174.600 -0.689 0.000 1.087 93 S CA -0.550 57.345 58.200 -0.507 0.000 1.042 93 S CB 1.641 64.679 63.200 -0.271 0.000 1.043 93 S HN 0.826 nan 8.310 nan 0.000 0.489 94 S N 1.664 117.171 115.700 -0.323 0.000 2.478 94 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 94 S C 1.634 176.156 174.600 -0.130 0.000 1.008 94 S CA 1.052 59.148 58.200 -0.173 0.000 0.928 94 S CB -0.036 63.169 63.200 0.009 0.000 0.781 94 S HN 0.936 nan 8.310 nan 0.000 0.518 95 T N 0.652 115.130 114.554 -0.126 0.000 3.235 95 T HA 0.301 4.651 4.350 -0.000 0.000 0.251 95 T C 0.378 175.017 174.700 -0.100 0.000 1.060 95 T CA -0.366 61.681 62.100 -0.087 0.000 0.949 95 T CB -0.688 68.141 68.868 -0.066 0.000 1.020 95 T HN 0.127 nan 8.240 nan 0.000 0.564 96 V N -1.690 118.145 119.914 -0.133 0.000 2.834 96 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 96 V C 1.718 177.748 176.094 -0.107 0.000 1.060 96 V CA -0.698 61.527 62.300 -0.124 0.000 0.989 96 V CB 0.573 32.309 31.823 -0.145 0.000 1.041 96 V HN 0.189 nan 8.190 nan 0.000 0.459 97 A N 1.182 123.936 122.820 -0.110 0.000 1.845 97 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 97 A C 1.164 178.689 177.584 -0.098 0.000 1.195 97 A CA 1.844 53.818 52.037 -0.105 0.000 0.616 97 A CB -0.443 18.477 19.000 -0.133 0.000 0.832 97 A HN 0.995 nan 8.150 nan 0.000 0.443 98 E N -0.733 119.391 120.200 -0.126 0.000 2.320 98 E HA 0.448 4.798 4.350 -0.000 0.000 0.264 98 E C -0.942 175.634 176.600 -0.041 0.000 0.923 98 E CA -0.395 55.934 56.400 -0.118 0.000 0.796 98 E CB 1.308 30.824 29.700 -0.307 0.000 1.262 98 E HN 0.492 nan 8.360 nan 0.000 0.428 99 D N -0.037 120.414 120.400 0.084 0.000 2.425 99 D HA 0.287 4.927 4.640 -0.000 0.000 0.274 99 D C 1.025 177.486 176.300 0.270 0.000 1.242 99 D CA -0.272 53.823 54.000 0.158 0.000 1.060 99 D CB 0.067 40.990 40.800 0.206 0.000 1.112 99 D HN 0.458 nan 8.370 nan 0.000 0.561 100 G N -2.537 106.413 108.800 0.251 0.000 2.777 100 G HA2 0.297 4.257 3.960 -0.000 0.000 0.211 100 G HA3 0.297 4.257 3.960 -0.000 0.000 0.211 100 G C 1.211 176.326 174.900 0.358 0.000 1.149 100 G CA 0.006 45.273 45.100 0.278 0.000 0.785 100 G HN 1.050 nan 8.290 nan 0.000 0.536 101 G N -0.892 108.072 108.800 0.272 0.000 2.258 101 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.274 101 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.274 101 G C 0.054 174.907 174.900 -0.078 0.000 1.021 101 G CA 0.502 45.516 45.100 -0.143 0.000 0.798 101 G HN 0.761 nan 8.290 nan 0.000 0.507 102 V N -0.169 119.797 119.914 0.086 0.000 2.495 102 V HA 0.901 5.021 4.120 -0.000 0.000 0.298 102 V C 0.384 176.586 176.094 0.180 0.000 1.031 102 V CA -0.039 62.337 62.300 0.127 0.000 0.871 102 V CB 1.648 33.564 31.823 0.155 0.000 0.988 102 V HN 1.321 nan 8.190 nan 0.000 0.432 103 A N 5.365 128.307 122.820 0.203 0.000 2.587 103 A HA 0.939 5.259 4.320 -0.000 0.000 0.293 103 A C -1.361 176.350 177.584 0.213 0.000 1.087 103 A CA -0.543 51.632 52.037 0.230 0.000 0.692 103 A CB 1.614 20.732 19.000 0.197 0.000 1.291 103 A HN 0.695 nan 8.150 nan 0.000 0.407 104 I N 1.576 122.247 120.570 0.169 0.000 2.466 104 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 104 I C -0.147 176.020 176.117 0.083 0.000 1.026 104 I CA -1.007 60.347 61.300 0.090 0.000 1.078 104 I CB 1.972 40.016 38.000 0.074 0.000 1.249 104 I HN 0.637 nan 8.210 nan 0.000 0.429 105 V N 2.271 122.210 119.914 0.041 0.000 3.096 105 V HA 0.905 5.024 4.120 -0.000 0.000 0.319 105 V C -0.359 175.766 176.094 0.053 0.000 1.103 105 V CA -0.430 61.917 62.300 0.078 0.000 1.016 105 V CB 1.940 33.831 31.823 0.113 0.000 1.090 105 V HN 0.780 nan 8.190 nan 0.000 0.449 106 S N 0.294 116.127 115.700 0.222 0.000 2.548 106 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 106 S C 0.105 174.952 174.600 0.413 0.000 1.150 106 S CA -0.138 58.230 58.200 0.282 0.000 0.907 106 S CB 1.998 65.288 63.200 0.150 0.000 1.108 106 S HN 1.095 nan 8.310 nan 0.000 0.459 107 K N 2.452 123.103 120.400 0.419 0.000 2.103 107 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 107 K C -0.294 176.272 176.600 -0.056 0.000 1.052 107 K CA 1.156 57.539 56.287 0.160 0.000 0.945 107 K CB -0.036 32.507 32.500 0.072 0.000 0.722 107 K HN 0.661 nan 8.250 nan 0.000 0.443 108 Y N 0.401 120.618 120.300 -0.137 0.000 2.488 108 Y HA 0.333 4.883 4.550 -0.000 0.000 0.325 108 Y C -2.139 173.302 175.900 -0.765 0.000 1.204 108 Y CA -3.383 54.495 58.100 -0.370 0.000 1.229 108 Y CB 0.825 39.155 38.460 -0.216 0.000 1.274 108 Y HN -0.071 nan 8.280 nan 0.000 0.493 109 P HA 0.052 nan 4.420 nan 0.000 0.268 109 P C -0.711 176.406 177.300 -0.305 0.000 1.204 109 P CA 0.407 62.919 63.100 -0.980 0.000 0.768 109 P CB 0.368 31.820 31.700 -0.413 0.000 0.842 110 I N 4.172 124.702 120.570 -0.067 0.000 2.291 110 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 110 I C 1.453 177.593 176.117 0.038 0.000 1.064 110 I CA -0.057 61.249 61.300 0.010 0.000 1.269 110 I CB 0.528 38.572 38.000 0.074 0.000 1.418 110 I HN 0.308 nan 8.210 nan 0.000 0.485 111 K N 4.081 124.486 120.400 0.008 0.000 2.296 111 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 111 K C 0.498 177.148 176.600 0.082 0.000 1.048 111 K CA 0.790 57.102 56.287 0.042 0.000 0.966 111 K CB 0.333 32.849 32.500 0.027 0.000 0.754 111 K HN 0.560 nan 8.250 nan 0.000 0.466 112 E N 0.959 121.215 120.200 0.094 0.000 2.335 112 E HA 0.130 4.480 4.350 -0.000 0.000 0.280 112 E C -1.837 174.876 176.600 0.188 0.000 0.918 112 E CA -0.753 55.751 56.400 0.174 0.000 0.765 112 E CB 1.391 31.254 29.700 0.271 0.000 1.218 112 E HN -0.042 nan 8.360 nan 0.000 0.425 113 K N 4.753 125.305 120.400 0.253 0.000 2.471 113 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 113 K C -0.844 176.068 176.600 0.521 0.000 0.938 113 K CA -0.750 55.746 56.287 0.348 0.000 0.796 113 K CB 1.557 34.200 32.500 0.238 0.000 1.161 113 K HN 0.351 nan 8.250 nan 0.000 0.425 114 I N 2.932 123.825 120.570 0.540 0.000 2.582 114 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 114 I C -0.508 175.546 176.117 -0.104 0.000 1.066 114 I CA -0.981 60.508 61.300 0.314 0.000 1.053 114 I CB 2.536 40.772 38.000 0.393 0.000 1.241 114 I HN 0.744 nan 8.210 nan 0.000 0.421 115 Q N 5.131 124.571 119.800 -0.600 0.000 2.248 115 Q HA 0.548 4.888 4.340 -0.000 0.000 0.263 115 Q C -1.128 174.427 176.000 -0.742 0.000 1.007 115 Q CA -0.741 54.482 55.803 -0.965 0.000 0.877 115 Q CB 2.825 30.550 28.738 -1.689 0.000 1.315 115 Q HN 0.564 nan 8.270 nan 0.000 0.454 116 H N 1.115 119.570 119.070 -1.025 0.000 3.096 116 H HA 0.322 4.878 4.556 -0.000 0.000 0.335 116 H C -1.852 172.955 175.328 -0.869 0.000 0.990 116 H CA -0.458 54.975 56.048 -1.025 0.000 1.393 116 H CB 1.682 30.373 29.762 -1.785 0.000 1.742 116 H HN 0.560 nan 8.280 nan 0.000 0.501 117 V N 6.688 126.282 119.914 -0.534 0.000 2.432 117 V HA 0.126 4.246 4.120 -0.000 0.000 0.275 117 V C 0.298 176.311 176.094 -0.135 0.000 1.043 117 V CA -0.443 61.665 62.300 -0.320 0.000 0.925 117 V CB 0.102 31.826 31.823 -0.166 0.000 0.985 117 V HN 0.456 nan 8.190 nan 0.000 0.466 118 F N 4.083 124.103 119.950 0.116 0.000 2.602 118 F HA 0.106 4.633 4.527 -0.000 0.000 0.367 118 F C 1.567 177.417 175.800 0.083 0.000 1.126 118 F CA 0.030 58.131 58.000 0.167 0.000 1.321 118 F CB 0.261 39.334 39.000 0.123 0.000 1.094 118 F HN 0.494 nan 8.300 nan 0.000 0.594 119 K N 0.655 121.242 120.400 0.312 0.000 2.167 119 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 119 K C 0.393 177.069 176.600 0.126 0.000 1.052 119 K CA 0.737 57.119 56.287 0.158 0.000 0.956 119 K CB -0.001 32.580 32.500 0.135 0.000 0.735 119 K HN 0.491 nan 8.250 nan 0.000 0.451 120 S N 0.251 116.032 115.700 0.134 0.000 2.578 120 S HA 0.597 5.066 4.470 -0.000 0.000 0.283 120 S C 0.019 174.668 174.600 0.082 0.000 1.195 120 S CA -0.866 57.379 58.200 0.075 0.000 1.050 120 S CB 1.966 65.177 63.200 0.019 0.000 1.012 120 S HN 0.332 nan 8.310 nan 0.000 0.511 121 G N -0.072 108.770 108.800 0.070 0.000 2.761 121 G HA2 0.463 4.422 3.960 -0.000 0.000 0.296 121 G HA3 0.463 4.422 3.960 -0.000 0.000 0.296 121 G C -1.080 173.867 174.900 0.078 0.000 1.416 121 G CA -0.507 44.635 45.100 0.070 0.000 1.105 121 G HN 0.857 nan 8.290 nan 0.000 0.565 122 c N 1.350 119.999 118.600 0.081 0.000 2.382 122 c HA 0.824 5.394 4.570 -0.000 0.000 0.363 122 c C 1.591 175.736 174.090 0.092 0.000 1.213 122 c CA 0.595 56.986 56.329 0.102 0.000 2.363 122 c CB 0.221 42.798 42.510 0.112 0.000 2.397 122 c HN 1.191 nan 8.230 nan 0.000 0.573 123 G N 2.202 111.060 108.800 0.096 0.000 2.460 123 G HA2 0.177 4.137 3.960 -0.000 0.000 0.230 123 G HA3 0.177 4.137 3.960 -0.000 0.000 0.230 123 G C 0.320 175.382 174.900 0.269 0.000 1.248 123 G CA 0.830 46.020 45.100 0.150 0.000 0.863 123 G HN 1.109 nan 8.290 nan 0.000 0.549 124 F N -0.460 119.483 119.950 -0.011 0.000 2.574 124 F HA -0.278 4.249 4.527 0.000 0.000 0.630 124 F C 1.716 177.497 175.800 -0.032 0.000 0.496 124 F CA 2.200 60.191 58.000 -0.015 0.000 0.836 124 F CB -0.751 38.248 39.000 -0.002 0.000 1.679 124 F HN 0.553 nan 8.300 nan 0.000 0.260 125 D N -0.358 120.134 120.400 0.154 0.000 2.367 125 D HA 0.042 4.682 4.640 -0.000 0.000 0.207 125 D C 1.671 177.989 176.300 0.031 0.000 1.034 125 D CA 1.045 55.084 54.000 0.066 0.000 0.861 125 D CB -0.195 40.643 40.800 0.064 0.000 0.943 125 D HN 0.511 nan 8.370 nan 0.000 0.515 126 N N -0.079 118.641 118.700 0.033 0.000 2.325 126 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 126 N C 0.295 175.792 175.510 -0.021 0.000 1.088 126 N CA 0.181 53.244 53.050 0.021 0.000 0.879 126 N CB 0.041 38.552 38.487 0.040 0.000 0.983 126 N HN -0.147 nan 8.380 nan 0.000 0.471 127 D N 1.264 121.631 120.400 -0.055 0.000 2.977 127 D HA 0.072 4.712 4.640 -0.000 0.000 0.241 127 D C -0.661 175.574 176.300 -0.109 0.000 1.206 127 D CA 0.028 53.969 54.000 -0.098 0.000 0.902 127 D CB -0.555 40.154 40.800 -0.152 0.000 1.131 127 D HN 0.404 nan 8.370 nan 0.000 0.447 128 S N -0.569 115.082 115.700 -0.081 0.000 2.595 128 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 128 S C -0.487 174.083 174.600 -0.049 0.000 1.145 128 S CA -1.070 57.083 58.200 -0.080 0.000 0.825 128 S CB 0.738 63.883 63.200 -0.091 0.000 1.107 128 S HN -0.034 nan 8.310 nan 0.000 0.461 129 N N 1.234 119.907 118.700 -0.045 0.000 2.758 129 N HA 0.263 5.002 4.740 -0.000 0.000 0.293 129 N C -0.724 174.787 175.510 0.002 0.000 1.273 129 N CA -0.138 52.880 53.050 -0.053 0.000 1.022 129 N CB 0.059 38.488 38.487 -0.096 0.000 1.334 129 N HN 0.485 nan 8.380 nan 0.000 0.519 130 K N -0.051 120.390 120.400 0.068 0.000 2.436 130 K HA 0.367 4.686 4.320 -0.000 0.000 0.275 130 K C 0.854 177.439 176.600 -0.025 0.000 0.999 130 K CA 0.070 56.436 56.287 0.132 0.000 0.980 130 K CB 0.712 33.343 32.500 0.218 0.000 0.919 130 K HN 0.346 nan 8.250 nan 0.000 0.484 131 G N 1.685 110.308 108.800 -0.296 0.000 2.435 131 G HA2 0.376 4.336 3.960 -0.000 0.000 0.228 131 G HA3 0.376 4.336 3.960 -0.000 0.000 0.228 131 G C -1.808 172.718 174.900 -0.622 0.000 1.198 131 G CA -0.763 43.565 45.100 -1.288 0.000 0.948 131 G HN 0.543 nan 8.290 nan 0.000 0.487 132 F N -0.946 118.650 119.950 -0.590 0.000 2.626 132 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 132 F C -1.011 174.658 175.800 -0.219 0.000 1.088 132 F CA -1.492 56.353 58.000 -0.259 0.000 0.949 132 F CB 1.936 40.825 39.000 -0.185 0.000 1.322 132 F HN 0.409 nan 8.300 nan 0.000 0.461 133 V N 2.636 122.624 119.914 0.123 0.000 2.448 133 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 133 V C -1.361 174.904 176.094 0.285 0.000 1.025 133 V CA -0.772 61.587 62.300 0.097 0.000 0.859 133 V CB 1.392 33.343 31.823 0.214 0.000 0.988 133 V HN 0.848 nan 8.190 nan 0.000 0.431 134 Y N 4.140 124.535 120.300 0.159 0.000 2.352 134 Y HA 0.717 5.267 4.550 -0.000 0.000 0.339 134 Y C 0.183 176.247 175.900 0.274 0.000 0.992 134 Y CA -0.383 57.866 58.100 0.248 0.000 1.100 134 Y CB 1.920 40.565 38.460 0.309 0.000 1.192 134 Y HN 0.736 nan 8.280 nan 0.000 0.458 135 T N 3.910 118.109 114.554 -0.591 0.000 2.881 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 135 T C -1.283 172.989 174.700 -0.713 0.000 1.000 135 T CA -1.155 60.650 62.100 -0.492 0.000 0.978 135 T CB 1.449 70.233 68.868 -0.140 0.000 0.997 135 T HN 0.760 nan 8.240 nan 0.000 0.443 136 K N 4.223 124.337 120.400 -0.478 0.000 2.253 136 K HA 0.568 4.887 4.320 -0.000 0.000 0.277 136 K C -0.969 175.495 176.600 -0.226 0.000 1.053 136 K CA -0.777 55.329 56.287 -0.303 0.000 0.892 136 K CB 0.494 33.007 32.500 0.022 0.000 1.102 136 K HN 0.692 nan 8.250 nan 0.000 0.469 137 I N 3.016 123.420 120.570 -0.276 0.000 2.530 137 I HA 0.216 4.386 4.170 -0.000 0.000 0.297 137 I C -0.422 175.590 176.117 -0.175 0.000 1.011 137 I CA -0.862 60.329 61.300 -0.181 0.000 1.107 137 I CB 2.083 39.989 38.000 -0.157 0.000 1.285 137 I HN 0.672 nan 8.210 nan 0.000 0.436 138 E N 6.495 126.622 120.200 -0.121 0.000 2.114 138 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 138 E C -0.961 175.603 176.600 -0.059 0.000 0.896 138 E CA -0.724 55.624 56.400 -0.088 0.000 0.750 138 E CB 1.101 30.772 29.700 -0.048 0.000 1.121 138 E HN 0.452 nan 8.360 nan 0.000 0.413 139 K N 4.507 124.833 120.400 -0.124 0.000 2.358 139 K HA 0.268 4.588 4.320 -0.000 0.000 0.260 139 K C -0.708 175.851 176.600 -0.070 0.000 0.956 139 K CA -0.399 55.776 56.287 -0.188 0.000 0.834 139 K CB 0.508 32.613 32.500 -0.659 0.000 1.102 139 K HN 0.721 nan 8.250 nan 0.000 0.431 140 N N 3.544 122.275 118.700 0.051 0.000 2.725 140 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 140 N C 0.519 176.038 175.510 0.016 0.000 1.031 140 N CA 0.476 53.551 53.050 0.043 0.000 0.720 140 N CB -0.886 37.618 38.487 0.028 0.000 0.930 140 N HN 1.101 nan 8.380 nan 0.000 0.543 141 G N -0.944 107.866 108.800 0.016 0.000 2.347 141 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.247 141 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.247 141 G C 0.172 175.075 174.900 0.004 0.000 1.037 141 G CA 0.966 46.073 45.100 0.012 0.000 0.622 141 G HN 0.457 nan 8.290 nan 0.000 0.521 142 K N 0.728 121.124 120.400 -0.007 0.000 2.118 142 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 142 K C -0.065 176.518 176.600 -0.030 0.000 1.000 142 K CA -0.513 55.770 56.287 -0.007 0.000 0.929 142 K CB 0.733 33.231 32.500 -0.004 0.000 1.021 142 K HN 0.323 nan 8.250 nan 0.000 0.463 143 N N 0.474 119.166 118.700 -0.013 0.000 2.456 143 N HA 0.306 5.046 4.740 -0.000 0.000 0.288 143 N C -1.374 174.078 175.510 -0.097 0.000 1.059 143 N CA -0.479 52.527 53.050 -0.074 0.000 0.946 143 N CB 1.600 40.078 38.487 -0.015 0.000 1.150 143 N HN 0.090 nan 8.380 nan 0.000 0.479 144 V N 2.820 122.582 119.914 -0.253 0.000 3.102 144 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 144 V C -1.429 174.432 176.094 -0.388 0.000 1.135 144 V CA -0.533 61.692 62.300 -0.125 0.000 1.022 144 V CB 2.114 33.935 31.823 -0.003 0.000 1.056 144 V HN 0.733 nan 8.190 nan 0.000 0.436 145 H N 3.014 122.151 119.070 0.112 0.000 2.782 145 H HA 0.583 5.138 4.556 -0.000 0.000 0.347 145 H C -1.400 174.005 175.328 0.128 0.000 1.038 145 H CA -0.480 55.610 56.048 0.069 0.000 1.255 145 H CB 2.052 31.910 29.762 0.161 0.000 1.623 145 H HN 0.434 nan 8.280 nan 0.000 0.525 146 V N 5.318 125.287 119.914 0.091 0.000 2.448 146 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 146 V C 0.219 176.384 176.094 0.119 0.000 1.025 146 V CA -0.557 61.812 62.300 0.115 0.000 0.859 146 V CB 1.944 33.766 31.823 -0.002 0.000 0.988 146 V HN 0.594 nan 8.190 nan 0.000 0.431 147 I N 4.137 124.823 120.570 0.194 0.000 2.355 147 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 147 I C 0.793 177.014 176.117 0.173 0.000 0.999 147 I CA -0.199 61.229 61.300 0.214 0.000 1.163 147 I CB 1.684 39.798 38.000 0.190 0.000 1.316 147 I HN 0.725 nan 8.210 nan 0.000 0.454 148 G N 3.310 112.219 108.800 0.181 0.000 2.367 148 G HA2 0.590 4.550 3.960 -0.000 0.000 0.314 148 G HA3 0.590 4.550 3.960 -0.000 0.000 0.314 148 G C -0.682 174.350 174.900 0.220 0.000 1.130 148 G CA -0.203 44.995 45.100 0.164 0.000 0.864 148 G HN 0.478 nan 8.290 nan 0.000 0.486 149 T N -1.007 113.686 114.554 0.231 0.000 2.853 149 T HA 0.508 4.858 4.350 -0.000 0.000 0.311 149 T C -1.678 173.235 174.700 0.356 0.000 1.307 149 T CA -0.737 61.550 62.100 0.311 0.000 1.019 149 T CB 1.651 70.743 68.868 0.373 0.000 1.264 149 T HN 0.696 nan 8.240 nan 0.000 0.497 150 H N 2.623 121.856 119.070 0.273 0.000 3.108 150 H HA 0.404 4.960 4.556 -0.000 0.000 0.301 150 H C 0.307 175.829 175.328 0.322 0.000 1.139 150 H CA -0.551 55.642 56.048 0.240 0.000 1.552 150 H CB 0.893 30.759 29.762 0.173 0.000 1.663 150 H HN 0.931 nan 8.280 nan 0.000 0.517 151 T N 1.051 115.722 114.554 0.194 0.000 2.652 151 T HA -0.030 4.320 4.350 -0.000 0.000 0.319 151 T C 0.670 175.294 174.700 -0.127 0.000 1.029 151 T CA -0.707 61.411 62.100 0.030 0.000 0.990 151 T CB 0.919 69.759 68.868 -0.048 0.000 1.098 151 T HN 0.587 nan 8.240 nan 0.000 0.520 152 Q N 0.777 120.500 119.800 -0.128 0.000 2.263 152 Q HA 0.197 4.537 4.340 -0.000 0.000 0.289 152 Q C -0.392 175.564 176.000 -0.074 0.000 1.061 152 Q CA 0.404 56.151 55.803 -0.093 0.000 0.927 152 Q CB -0.112 28.574 28.738 -0.086 0.000 1.154 152 Q HN 0.694 nan 8.270 nan 0.000 0.378 153 S N 3.567 119.230 115.700 -0.061 0.000 2.617 153 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 153 S C -0.609 173.974 174.600 -0.030 0.000 1.292 153 S CA -0.724 57.459 58.200 -0.028 0.000 1.010 153 S CB 0.579 63.784 63.200 0.008 0.000 0.944 153 S HN 0.672 nan 8.310 nan 0.000 0.536 154 E N 1.917 122.085 120.200 -0.053 0.000 2.220 154 E HA 0.119 4.469 4.350 -0.000 0.000 0.272 154 E C -0.847 175.721 176.600 -0.053 0.000 1.099 154 E CA 0.065 56.431 56.400 -0.056 0.000 0.907 154 E CB 0.337 29.985 29.700 -0.087 0.000 1.022 154 E HN 0.294 nan 8.360 nan 0.000 0.428 155 D N 1.214 121.594 120.400 -0.033 0.000 2.481 155 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 155 D C 0.409 176.673 176.300 -0.060 0.000 1.057 155 D CA -0.597 53.374 54.000 -0.047 0.000 0.848 155 D CB 1.873 42.659 40.800 -0.024 0.000 1.388 155 D HN 0.134 nan 8.370 nan 0.000 0.475 156 S N 2.180 117.823 115.700 -0.096 0.000 2.356 156 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 156 S C 1.797 176.343 174.600 -0.090 0.000 1.032 156 S CA 0.712 58.860 58.200 -0.085 0.000 1.005 156 S CB 0.025 63.166 63.200 -0.098 0.000 0.867 156 S HN 0.481 nan 8.310 nan 0.000 0.449 157 R N 0.862 121.276 120.500 -0.142 0.000 2.096 157 R HA -0.047 4.292 4.340 -0.000 0.000 0.240 157 R C 1.121 177.398 176.300 -0.039 0.000 1.139 157 R CA 0.482 56.529 56.100 -0.088 0.000 0.952 157 R CB -1.768 28.490 30.300 -0.069 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.436 158 c N 1.665 120.251 118.600 -0.023 0.000 2.563 158 c HA 0.145 4.715 4.570 -0.000 0.000 0.411 158 c C 1.563 175.636 174.090 -0.028 0.000 1.386 158 c CA -0.778 55.547 56.329 -0.007 0.000 1.703 158 c CB -0.538 41.995 42.510 0.039 0.000 2.596 158 c HN 0.475 nan 8.230 nan 0.000 0.605 159 G N 3.018 111.760 108.800 -0.098 0.000 2.368 159 G HA2 0.384 4.344 3.960 -0.000 0.000 0.233 159 G HA3 0.384 4.344 3.960 -0.000 0.000 0.233 159 G C 0.352 175.257 174.900 0.008 0.000 1.267 159 G CA 0.120 45.160 45.100 -0.101 0.000 0.873 159 G HN 1.368 nan 8.290 nan 0.000 0.539 160 A N 1.440 124.267 122.820 0.011 0.000 2.526 160 A HA 0.515 4.835 4.320 -0.000 0.000 0.267 160 A C 1.695 179.317 177.584 0.063 0.000 1.095 160 A CA 1.173 53.228 52.037 0.030 0.000 0.775 160 A CB -0.574 18.436 19.000 0.017 0.000 1.036 160 A HN 2.609 nan 8.150 nan 0.000 0.510 161 G N 1.768 110.607 108.800 0.064 0.000 2.213 161 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 161 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 161 G C 0.806 175.751 174.900 0.074 0.000 0.992 161 G CA 0.859 45.993 45.100 0.058 0.000 0.632 161 G HN 0.901 nan 8.290 nan 0.000 0.511 162 H N 1.014 120.074 119.070 -0.016 0.000 2.423 162 H HA 0.112 4.668 4.556 -0.000 0.000 0.297 162 H C 2.325 177.636 175.328 -0.027 0.000 1.075 162 H CA 1.880 57.916 56.048 -0.019 0.000 1.342 162 H CB 0.006 29.761 29.762 -0.012 0.000 1.395 162 H HN 0.497 nan 8.280 nan 0.000 0.530 163 D N 0.006 120.447 120.400 0.068 0.000 2.269 163 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 163 D C 2.210 178.484 176.300 -0.043 0.000 1.007 163 D CA 1.765 55.769 54.000 0.007 0.000 0.855 163 D CB -0.323 40.476 40.800 -0.002 0.000 0.979 163 D HN 0.279 nan 8.370 nan 0.000 0.452 164 R N 0.671 121.145 120.500 -0.044 0.000 2.081 164 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 164 R C 2.074 178.311 176.300 -0.105 0.000 1.131 164 R CA 1.380 57.441 56.100 -0.064 0.000 0.960 164 R CB 0.033 30.307 30.300 -0.043 0.000 0.856 164 R HN 0.106 nan 8.270 nan 0.000 0.436 165 K N 0.144 120.461 120.400 -0.139 0.000 2.063 165 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 165 K C 2.103 178.582 176.600 -0.201 0.000 1.048 165 K CA 1.699 57.872 56.287 -0.191 0.000 0.928 165 K CB -0.116 32.212 32.500 -0.288 0.000 0.713 165 K HN 0.264 nan 8.250 nan 0.000 0.442 166 I N 0.522 120.964 120.570 -0.212 0.000 2.202 166 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 166 I C 2.409 178.415 176.117 -0.185 0.000 1.091 166 I CA 1.032 62.229 61.300 -0.171 0.000 1.368 166 I CB -0.242 37.691 38.000 -0.113 0.000 1.058 166 I HN 0.157 nan 8.210 nan 0.000 0.410 167 R N 0.777 121.175 120.500 -0.170 0.000 2.103 167 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 167 R C 2.399 178.578 176.300 -0.201 0.000 1.142 167 R CA 1.719 57.701 56.100 -0.197 0.000 0.960 167 R CB -0.487 29.734 30.300 -0.131 0.000 0.858 167 R HN 0.401 nan 8.270 nan 0.000 0.439 168 A N 1.313 124.038 122.820 -0.159 0.000 1.858 168 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 168 A C 1.934 179.433 177.584 -0.142 0.000 1.190 168 A CA 1.388 53.340 52.037 -0.142 0.000 0.617 168 A CB -0.396 18.533 19.000 -0.118 0.000 0.827 168 A HN 0.334 nan 8.150 nan 0.000 0.443 169 E N -0.330 119.787 120.200 -0.138 0.000 2.085 169 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 169 E C 2.283 178.808 176.600 -0.124 0.000 0.994 169 E CA 1.570 57.907 56.400 -0.105 0.000 0.801 169 E CB -0.274 29.375 29.700 -0.084 0.000 0.743 169 E HN 0.743 nan 8.360 nan 0.000 0.453 170 Q N 0.012 119.657 119.800 -0.258 0.000 2.084 170 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 170 Q C 2.254 178.078 176.000 -0.294 0.000 0.978 170 Q CA 1.416 56.919 55.803 -0.499 0.000 0.844 170 Q CB -0.073 27.974 28.738 -1.151 0.000 0.898 170 Q HN 0.350 nan 8.270 nan 0.000 0.426 171 M N 0.219 119.676 119.600 -0.239 0.000 2.132 171 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 171 M C 1.931 178.163 176.300 -0.113 0.000 1.065 171 M CA 1.417 56.623 55.300 -0.156 0.000 1.122 171 M CB -0.264 32.239 32.600 -0.161 0.000 1.365 171 M HN 0.021 nan 8.290 nan 0.000 0.411 172 K N 0.578 120.920 120.400 -0.095 0.000 2.152 172 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 172 K C 1.779 178.369 176.600 -0.018 0.000 1.048 172 K CA 1.337 57.589 56.287 -0.059 0.000 0.933 172 K CB -0.213 32.258 32.500 -0.049 0.000 0.721 172 K HN 0.424 nan 8.250 nan 0.000 0.447 173 E N 0.595 120.809 120.200 0.023 0.000 2.153 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 173 E C 1.968 178.570 176.600 0.003 0.000 0.988 173 E CA 0.958 57.419 56.400 0.102 0.000 0.811 173 E CB -0.054 29.810 29.700 0.274 0.000 0.746 173 E HN 0.341 nan 8.360 nan 0.000 0.466 174 I N 0.754 121.245 120.570 -0.132 0.000 2.206 174 I HA -0.222 3.947 4.170 -0.000 0.000 0.239 174 I C 2.691 178.685 176.117 -0.205 0.000 1.078 174 I CA 1.121 62.145 61.300 -0.461 0.000 1.367 174 I CB -0.416 37.280 38.000 -0.507 0.000 1.078 174 I HN 0.103 nan 8.210 nan 0.000 0.413 175 S N 0.036 115.659 115.700 -0.128 0.000 2.419 175 S HA -0.240 4.229 4.470 -0.000 0.000 0.233 175 S C 1.597 176.175 174.600 -0.036 0.000 1.016 175 S CA 1.665 59.818 58.200 -0.078 0.000 0.974 175 S CB -0.424 62.727 63.200 -0.082 0.000 0.786 175 S HN 0.403 nan 8.310 nan 0.000 0.492 176 D N 0.834 121.228 120.400 -0.010 0.000 2.137 176 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 176 D C 1.532 177.854 176.300 0.037 0.000 0.970 176 D CA 0.784 54.794 54.000 0.017 0.000 0.837 176 D CB -0.474 40.352 40.800 0.044 0.000 0.981 176 D HN 0.419 nan 8.370 nan 0.000 0.475 177 F N 0.299 120.210 119.950 -0.065 0.000 2.202 177 F HA -0.178 4.348 4.527 -0.000 0.000 0.301 177 F C 1.822 177.562 175.800 -0.100 0.000 1.082 177 F CA 1.047 59.023 58.000 -0.040 0.000 1.313 177 F CB -0.016 39.000 39.000 0.028 0.000 1.024 177 F HN -0.117 nan 8.300 nan 0.000 0.495 178 V N 0.508 120.393 119.914 -0.049 0.000 2.407 178 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 178 V C 2.282 178.281 176.094 -0.158 0.000 1.041 178 V CA 1.918 64.131 62.300 -0.144 0.000 1.040 178 V CB -0.533 31.246 31.823 -0.074 0.000 0.671 178 V HN 0.244 nan 8.190 nan 0.000 0.455 179 K N 0.510 120.859 120.400 -0.086 0.000 1.985 179 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 179 K C 2.075 178.611 176.600 -0.105 0.000 1.047 179 K CA 1.486 57.741 56.287 -0.053 0.000 0.932 179 K CB -0.258 32.221 32.500 -0.035 0.000 0.716 179 K HN 0.357 nan 8.250 nan 0.000 0.439 180 K N 0.843 121.156 120.400 -0.145 0.000 2.515 180 K HA -0.103 4.217 4.320 -0.000 0.000 0.196 180 K C 1.740 178.194 176.600 -0.242 0.000 1.038 180 K CA 0.696 56.889 56.287 -0.156 0.000 0.967 180 K CB 0.090 32.517 32.500 -0.121 0.000 0.780 180 K HN -0.077 nan 8.250 nan 0.000 0.483 181 K N 1.029 121.208 120.400 -0.367 0.000 2.418 181 K HA -0.016 4.303 4.320 -0.000 0.000 0.195 181 K C 0.052 176.512 176.600 -0.233 0.000 1.035 181 K CA 0.300 56.324 56.287 -0.439 0.000 1.003 181 K CB 0.067 32.109 32.500 -0.763 0.000 0.793 181 K HN -0.027 nan 8.250 nan 0.000 0.494 182 N N 0.716 119.327 118.700 -0.148 0.000 2.758 182 N HA -0.189 4.550 4.740 -0.000 0.000 0.248 182 N C -1.200 174.289 175.510 -0.035 0.000 1.076 182 N CA 0.699 53.707 53.050 -0.070 0.000 0.696 182 N CB -1.294 37.154 38.487 -0.065 0.000 0.979 182 N HN 0.278 nan 8.380 nan 0.000 0.550 183 I N 0.845 121.407 120.570 -0.014 0.000 2.474 183 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 183 I C -1.593 174.590 176.117 0.111 0.000 1.048 183 I CA -1.512 59.783 61.300 -0.007 0.000 1.383 183 I CB 0.593 38.458 38.000 -0.225 0.000 1.412 183 I HN -0.078 nan 8.210 nan 0.000 0.531 184 P HA 0.055 nan 4.420 nan 0.000 0.264 184 P C 0.148 177.477 177.300 0.049 0.000 1.193 184 P CA -0.109 63.020 63.100 0.049 0.000 0.763 184 P CB 0.424 32.165 31.700 0.068 0.000 0.810 185 K N 1.969 122.321 120.400 -0.080 0.000 2.442 185 K HA -0.142 4.178 4.320 -0.000 0.000 0.199 185 K C 0.971 177.545 176.600 -0.043 0.000 1.044 185 K CA 1.263 57.438 56.287 -0.186 0.000 0.941 185 K CB -0.152 32.218 32.500 -0.216 0.000 0.759 185 K HN 0.623 nan 8.250 nan 0.000 0.472 186 D N 0.522 120.932 120.400 0.015 0.000 2.342 186 D HA -0.022 4.617 4.640 -0.000 0.000 0.221 186 D C -0.397 175.950 176.300 0.077 0.000 1.101 186 D CA 0.089 54.111 54.000 0.035 0.000 0.837 186 D CB 0.124 40.938 40.800 0.023 0.000 0.938 186 D HN 0.135 nan 8.370 nan 0.000 0.508 187 E N 0.113 120.391 120.200 0.131 0.000 2.212 187 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 187 E C -0.577 176.130 176.600 0.180 0.000 0.902 187 E CA -0.768 55.738 56.400 0.176 0.000 0.779 187 E CB 1.694 31.557 29.700 0.271 0.000 1.172 187 E HN -0.077 nan 8.360 nan 0.000 0.409 188 T N 1.285 115.925 114.554 0.143 0.000 2.907 188 T HA 0.200 4.550 4.350 -0.000 0.000 0.298 188 T C -0.105 174.629 174.700 0.056 0.000 1.017 188 T CA -0.421 61.695 62.100 0.027 0.000 1.118 188 T CB 0.696 69.517 68.868 -0.078 0.000 0.948 188 T HN 0.104 nan 8.240 nan 0.000 0.531 189 V N 3.993 123.847 119.914 -0.100 0.000 2.349 189 V HA 0.303 4.423 4.120 -0.000 0.000 0.284 189 V C -0.961 175.092 176.094 -0.068 0.000 1.014 189 V CA -0.927 61.347 62.300 -0.043 0.000 0.826 189 V CB 0.293 31.971 31.823 -0.241 0.000 1.009 189 V HN 0.799 nan 8.190 nan 0.000 0.431 190 Y N 5.107 125.453 120.300 0.076 0.000 2.304 190 Y HA 0.630 5.179 4.550 -0.000 0.000 0.328 190 Y C 0.345 176.293 175.900 0.080 0.000 1.123 190 Y CA -0.333 57.808 58.100 0.068 0.000 1.218 190 Y CB 1.234 39.720 38.460 0.044 0.000 1.207 190 Y HN 0.436 nan 8.280 nan 0.000 0.495 191 I N 2.213 122.925 120.570 0.237 0.000 2.582 191 I HA 0.779 4.949 4.170 -0.000 0.000 0.292 191 I C 0.093 176.330 176.117 0.199 0.000 1.066 191 I CA -0.539 60.872 61.300 0.186 0.000 1.053 191 I CB 2.258 40.340 38.000 0.136 0.000 1.241 191 I HN 0.749 nan 8.210 nan 0.000 0.421 192 G N 2.749 111.647 108.800 0.163 0.000 2.523 192 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 192 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 192 G C -0.957 174.026 174.900 0.139 0.000 1.450 192 G CA -0.134 45.046 45.100 0.133 0.000 0.790 192 G HN 1.082 nan 8.290 nan 0.000 0.496 193 G N -0.636 108.245 108.800 0.135 0.000 2.347 193 G HA2 0.415 4.375 3.960 -0.000 0.000 0.341 193 G HA3 0.415 4.375 3.960 -0.000 0.000 0.341 193 G C -1.469 173.540 174.900 0.182 0.000 1.287 193 G CA -0.019 45.162 45.100 0.135 0.000 0.984 193 G HN 1.028 nan 8.290 nan 0.000 0.526 194 D N 0.476 120.968 120.400 0.153 0.000 2.349 194 D HA 0.244 4.884 4.640 -0.000 0.000 0.266 194 D C 1.563 178.068 176.300 0.341 0.000 1.293 194 D CA -0.042 54.080 54.000 0.204 0.000 0.926 194 D CB 0.296 41.134 40.800 0.063 0.000 1.090 194 D HN 0.374 nan 8.370 nan 0.000 0.502 195 L N 3.188 124.618 121.223 0.345 0.000 2.607 195 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 195 L C 0.668 177.667 176.870 0.215 0.000 1.123 195 L CA -0.314 54.695 54.840 0.282 0.000 0.890 195 L CB -0.362 41.863 42.059 0.276 0.000 1.103 195 L HN 0.428 nan 8.230 nan 0.000 0.468 196 N N 1.145 119.983 118.700 0.231 0.000 2.714 196 N HA -0.157 4.583 4.740 -0.000 0.000 0.252 196 N C -0.838 174.750 175.510 0.129 0.000 1.014 196 N CA 0.501 53.637 53.050 0.143 0.000 0.735 196 N CB -0.901 37.632 38.487 0.076 0.000 0.924 196 N HN 0.075 nan 8.380 nan 0.000 0.540 197 V N 0.859 120.908 119.914 0.224 0.000 2.488 197 V HA 0.217 4.336 4.120 -0.000 0.000 0.293 197 V C 0.329 176.630 176.094 0.345 0.000 1.027 197 V CA -1.071 61.349 62.300 0.200 0.000 0.862 197 V CB 2.046 33.928 31.823 0.099 0.000 1.008 197 V HN 0.200 nan 8.190 nan 0.000 0.428 198 N N 3.602 122.455 118.700 0.255 0.000 2.492 198 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 198 N C -0.020 175.680 175.510 0.316 0.000 1.202 198 N CA 0.102 53.315 53.050 0.271 0.000 0.926 198 N CB 0.932 39.513 38.487 0.156 0.000 1.078 198 N HN 0.704 nan 8.380 nan 0.000 0.454 199 K N 1.373 121.940 120.400 0.278 0.000 2.380 199 K HA 0.164 4.483 4.320 -0.000 0.000 0.267 199 K C 0.634 177.126 176.600 -0.180 0.000 0.990 199 K CA 0.713 56.983 56.287 -0.029 0.000 0.946 199 K CB 0.089 32.455 32.500 -0.224 0.000 0.937 199 K HN 0.712 nan 8.250 nan 0.000 0.491 200 G N 1.928 110.453 108.800 -0.460 0.000 2.366 200 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.299 200 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.299 200 G C 0.009 174.859 174.900 -0.084 0.000 1.020 200 G CA 0.958 45.901 45.100 -0.262 0.000 1.026 200 G HN 0.810 nan 8.290 nan 0.000 0.512 201 T N -4.134 110.422 114.554 0.003 0.000 2.858 201 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 201 T C -1.150 173.595 174.700 0.076 0.000 1.052 201 T CA -0.837 61.292 62.100 0.049 0.000 1.009 201 T CB 2.491 71.405 68.868 0.076 0.000 1.241 201 T HN -0.128 nan 8.240 nan 0.000 0.542 202 P HA 0.020 nan 4.420 nan 0.000 0.216 202 P C 1.361 178.696 177.300 0.057 0.000 1.153 202 P CA 0.965 64.092 63.100 0.045 0.000 0.848 202 P CB 0.079 31.793 31.700 0.023 0.000 0.787 203 E N -1.256 118.979 120.200 0.058 0.000 2.110 203 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 203 E C 1.818 178.443 176.600 0.042 0.000 0.988 203 E CA 0.642 57.061 56.400 0.032 0.000 0.804 203 E CB -0.562 29.152 29.700 0.025 0.000 0.745 203 E HN 0.098 nan 8.360 nan 0.000 0.458 204 F N 1.750 121.676 119.950 -0.040 0.000 2.087 204 F HA -0.281 4.246 4.527 0.000 0.000 0.299 204 F C 2.007 177.749 175.800 -0.097 0.000 1.100 204 F CA 2.035 59.996 58.000 -0.065 0.000 1.226 204 F CB 0.011 38.994 39.000 -0.027 0.000 0.983 204 F HN -0.083 nan 8.300 nan 0.000 0.479 205 K N -0.248 120.264 120.400 0.187 0.000 2.103 205 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 205 K C 1.642 178.195 176.600 -0.078 0.000 1.048 205 K CA 1.720 58.049 56.287 0.071 0.000 0.930 205 K CB -0.374 32.168 32.500 0.070 0.000 0.716 205 K HN 0.308 nan 8.250 nan 0.000 0.444 206 D N 0.777 121.125 120.400 -0.088 0.000 2.097 206 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 206 D C 1.776 177.957 176.300 -0.198 0.000 0.984 206 D CA 0.952 54.880 54.000 -0.120 0.000 0.826 206 D CB -0.141 40.604 40.800 -0.092 0.000 0.973 206 D HN 0.142 nan 8.370 nan 0.000 0.460 207 M N 0.256 119.693 119.600 -0.273 0.000 2.106 207 M HA -0.185 4.294 4.480 -0.000 0.000 0.259 207 M C 1.838 177.863 176.300 -0.459 0.000 1.068 207 M CA 1.356 56.435 55.300 -0.368 0.000 1.100 207 M CB -0.087 32.224 32.600 -0.481 0.000 1.351 207 M HN -0.007 nan 8.290 nan 0.000 0.404 208 L N 0.148 121.043 121.223 -0.546 0.000 2.043 208 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 208 L C 2.513 179.190 176.870 -0.322 0.000 1.075 208 L CA 1.735 56.265 54.840 -0.517 0.000 0.752 208 L CB -0.867 40.941 42.059 -0.417 0.000 0.891 208 L HN 0.403 nan 8.230 nan 0.000 0.432 209 K N -0.320 119.943 120.400 -0.230 0.000 2.007 209 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 209 K C 1.918 178.424 176.600 -0.157 0.000 1.047 209 K CA 1.184 57.374 56.287 -0.162 0.000 0.937 209 K CB -0.225 32.203 32.500 -0.119 0.000 0.718 209 K HN 0.268 nan 8.250 nan 0.000 0.438 210 N N 1.275 119.874 118.700 -0.168 0.000 2.166 210 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 210 N C 1.775 177.192 175.510 -0.155 0.000 1.019 210 N CA 1.046 54.008 53.050 -0.148 0.000 0.856 210 N CB -0.161 38.236 38.487 -0.150 0.000 0.993 210 N HN 0.141 nan 8.380 nan 0.000 0.426 211 L N -0.214 120.889 121.223 -0.201 0.000 2.341 211 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 211 L C 0.212 176.985 176.870 -0.162 0.000 1.115 211 L CA 0.176 54.905 54.840 -0.185 0.000 0.820 211 L CB -0.233 41.688 42.059 -0.230 0.000 0.944 211 L HN 0.197 nan 8.230 nan 0.000 0.452 212 N N -0.137 118.458 118.700 -0.175 0.000 2.816 212 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 212 N C -0.590 174.835 175.510 -0.142 0.000 1.100 212 N CA 0.768 53.737 53.050 -0.135 0.000 0.687 212 N CB -1.159 37.279 38.487 -0.082 0.000 1.003 212 N HN 0.215 nan 8.380 nan 0.000 0.554 213 V N -2.898 116.877 119.914 -0.233 0.000 3.103 213 V HA 0.725 4.845 4.120 -0.000 0.000 0.318 213 V C 0.520 176.465 176.094 -0.248 0.000 1.114 213 V CA -1.048 61.115 62.300 -0.229 0.000 1.020 213 V CB 2.038 33.669 31.823 -0.321 0.000 1.085 213 V HN 0.262 nan 8.190 nan 0.000 0.446 214 N N 0.834 119.451 118.700 -0.139 0.000 2.466 214 N HA 0.390 5.130 4.740 -0.000 0.000 0.294 214 N C -0.825 174.673 175.510 -0.020 0.000 1.129 214 N CA -0.649 52.351 53.050 -0.082 0.000 0.931 214 N CB 1.020 39.498 38.487 -0.016 0.000 1.193 214 N HN 0.901 nan 8.380 nan 0.000 0.500 215 D N 0.425 120.853 120.400 0.047 0.000 2.364 215 D HA 0.118 4.758 4.640 -0.000 0.000 0.236 215 D C -0.251 176.185 176.300 0.227 0.000 1.221 215 D CA -0.073 54.082 54.000 0.259 0.000 0.891 215 D CB 0.775 41.778 40.800 0.338 0.000 1.190 215 D HN 0.216 nan 8.370 nan 0.000 0.449 216 V N -1.002 119.022 119.914 0.184 0.000 3.139 216 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 216 V C -0.242 175.716 176.094 -0.227 0.000 1.260 216 V CA -0.998 61.275 62.300 -0.046 0.000 1.064 216 V CB 1.017 32.762 31.823 -0.130 0.000 1.160 216 V HN 0.416 nan 8.190 nan 0.000 0.470 217 L N 0.893 121.979 121.223 -0.227 0.000 2.307 217 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 217 L C -1.103 175.594 176.870 -0.287 0.000 1.051 217 L CA -0.373 54.375 54.840 -0.154 0.000 0.804 217 L CB 1.233 43.272 42.059 -0.033 0.000 1.197 217 L HN 0.671 nan 8.230 nan 0.000 0.431 218 Y N 1.254 121.595 120.300 0.067 0.000 2.487 218 Y HA 0.745 5.295 4.550 0.000 0.000 0.337 218 Y C 0.291 176.224 175.900 0.054 0.000 1.076 218 Y CA -0.631 57.513 58.100 0.073 0.000 1.115 218 Y CB 2.042 40.553 38.460 0.086 0.000 1.235 218 Y HN 0.616 nan 8.280 nan 0.000 0.468 219 A N 0.811 123.759 122.820 0.214 0.000 2.594 219 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 219 A C 0.174 177.819 177.584 0.102 0.000 1.105 219 A CA -0.229 51.880 52.037 0.120 0.000 0.694 219 A CB 0.917 19.959 19.000 0.070 0.000 1.291 219 A HN 1.473 nan 8.150 nan 0.000 0.410 220 G N -0.056 108.782 108.800 0.062 0.000 2.528 220 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.262 220 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.262 220 G C 0.206 175.137 174.900 0.052 0.000 1.200 220 G CA 0.692 45.822 45.100 0.051 0.000 0.951 220 G HN 1.928 nan 8.290 nan 0.000 0.566 221 H N 2.015 121.064 119.070 -0.035 0.000 2.852 221 H HA 0.376 4.932 4.556 -0.000 0.000 0.362 221 H C 1.730 177.025 175.328 -0.055 0.000 1.122 221 H CA 0.984 56.998 56.048 -0.058 0.000 1.419 221 H CB 0.598 30.302 29.762 -0.097 0.000 1.401 221 H HN 0.687 nan 8.280 nan 0.000 0.609 222 N N 0.836 119.430 118.700 -0.176 0.000 2.214 222 N HA 0.027 4.767 4.740 -0.000 0.000 0.214 222 N C -1.334 174.190 175.510 0.023 0.000 1.132 222 N CA -0.075 52.950 53.050 -0.042 0.000 0.856 222 N CB 0.411 38.842 38.487 -0.094 0.000 1.020 222 N HN 0.367 nan 8.380 nan 0.000 0.509 223 S N -2.087 113.672 115.700 0.099 0.000 2.556 223 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 223 S C 0.428 174.941 174.600 -0.146 0.000 1.135 223 S CA -0.255 57.931 58.200 -0.024 0.000 0.858 223 S CB 1.461 64.712 63.200 0.085 0.000 1.114 223 S HN 0.170 nan 8.310 nan 0.000 0.468 224 T N -3.154 111.265 114.554 -0.224 0.000 2.990 224 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 224 T C -0.175 174.516 174.700 -0.015 0.000 1.039 224 T CA -0.084 61.899 62.100 -0.195 0.000 1.036 224 T CB -0.136 68.585 68.868 -0.244 0.000 0.994 224 T HN 0.660 nan 8.240 nan 0.000 0.489 225 W N 2.947 124.167 121.300 -0.135 0.000 2.363 225 W HA 0.618 5.277 4.660 -0.000 0.000 0.314 225 W C -1.700 174.771 176.519 -0.079 0.000 0.994 225 W CA -1.241 56.044 57.345 -0.101 0.000 1.449 225 W CB 1.004 30.416 29.460 -0.080 0.000 1.248 225 W HN -0.010 nan 8.180 nan 0.000 0.409 226 D N 7.682 127.789 120.400 -0.487 0.000 2.408 226 D HA 0.308 4.948 4.640 -0.000 0.000 0.261 226 D C -1.870 174.134 176.300 -0.494 0.000 1.190 226 D CA -2.310 51.451 54.000 -0.398 0.000 0.910 226 D CB 2.012 42.686 40.800 -0.209 0.000 1.097 226 D HN 0.071 nan 8.370 nan 0.000 0.522 227 P HA -0.096 nan 4.420 nan 0.000 0.221 227 P C 1.055 178.214 177.300 -0.234 0.000 1.145 227 P CA 1.144 63.957 63.100 -0.477 0.000 0.795 227 P CB 0.431 31.879 31.700 -0.419 0.000 0.775 228 Q N -1.102 118.589 119.800 -0.180 0.000 2.123 228 Q HA -0.025 4.315 4.340 -0.000 0.000 0.196 228 Q C 1.943 177.895 176.000 -0.080 0.000 0.958 228 Q CA 1.710 57.456 55.803 -0.095 0.000 0.841 228 Q CB -0.299 28.404 28.738 -0.060 0.000 0.915 228 Q HN 0.301 nan 8.270 nan 0.000 0.455 229 S N -0.389 115.252 115.700 -0.099 0.000 2.540 229 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 229 S C 0.343 174.867 174.600 -0.127 0.000 0.977 229 S CA -0.453 57.694 58.200 -0.089 0.000 0.918 229 S CB 0.255 63.414 63.200 -0.068 0.000 0.806 229 S HN 0.071 nan 8.310 nan 0.000 0.496 230 N N 2.033 120.637 118.700 -0.160 0.000 2.524 230 N HA 0.269 5.009 4.740 -0.000 0.000 0.261 230 N C 0.971 176.418 175.510 -0.105 0.000 0.998 230 N CA 0.361 53.315 53.050 -0.160 0.000 0.915 230 N CB 2.021 40.360 38.487 -0.246 0.000 1.187 230 N HN 0.230 nan 8.380 nan 0.000 0.507 231 S N 3.938 119.610 115.700 -0.046 0.000 2.372 231 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 231 S C 1.814 176.450 174.600 0.060 0.000 1.044 231 S CA 1.025 59.231 58.200 0.010 0.000 1.050 231 S CB -0.426 62.788 63.200 0.023 0.000 0.901 231 S HN 0.610 nan 8.310 nan 0.000 0.447 232 I N 2.501 123.100 120.570 0.049 0.000 2.233 232 I HA -0.038 4.132 4.170 -0.000 0.000 0.243 232 I C 3.134 179.302 176.117 0.086 0.000 1.093 232 I CA 0.937 62.304 61.300 0.112 0.000 1.380 232 I CB -0.831 37.217 38.000 0.079 0.000 1.067 232 I HN 0.417 nan 8.210 nan 0.000 0.413 233 A N 0.974 123.746 122.820 -0.079 0.000 1.903 233 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 233 A C 2.372 179.916 177.584 -0.066 0.000 1.191 233 A CA 2.402 54.316 52.037 -0.206 0.000 0.638 233 A CB -0.696 17.851 19.000 -0.754 0.000 0.823 233 A HN 0.378 nan 8.150 nan 0.000 0.451 234 K N -1.968 118.399 120.400 -0.056 0.000 2.097 234 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 234 K C 1.908 178.568 176.600 0.100 0.000 1.049 234 K CA 1.728 58.014 56.287 -0.001 0.000 0.933 234 K CB -0.369 32.125 32.500 -0.011 0.000 0.717 234 K HN 0.599 nan 8.250 nan 0.000 0.442 235 Y N 1.051 121.381 120.300 0.050 0.000 2.293 235 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 235 Y C 1.627 177.589 175.900 0.103 0.000 1.137 235 Y CA 1.579 59.730 58.100 0.085 0.000 1.202 235 Y CB 0.075 38.616 38.460 0.135 0.000 0.990 235 Y HN 0.189 nan 8.280 nan 0.000 0.537 236 N N -1.076 117.828 118.700 0.339 0.000 2.290 236 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 236 N C -0.755 174.657 175.510 -0.165 0.000 1.016 236 N CA 1.106 54.271 53.050 0.192 0.000 0.871 236 N CB 0.030 38.752 38.487 0.392 0.000 0.987 236 N HN 0.354 nan 8.380 nan 0.000 0.431 237 Y N -0.713 119.666 120.300 0.133 0.000 2.513 237 Y HA 0.320 4.869 4.550 -0.001 0.000 0.341 237 Y C -1.844 174.074 175.900 0.030 0.000 1.075 237 Y CA -1.538 56.633 58.100 0.119 0.000 1.190 237 Y CB 1.847 40.471 38.460 0.273 0.000 1.111 237 Y HN -0.033 nan 8.280 nan 0.000 0.644 238 P HA -0.215 nan 4.420 nan 0.000 0.216 238 P C 0.151 177.471 177.300 0.033 0.000 1.157 238 P CA 1.877 64.990 63.100 0.022 0.000 0.880 238 P CB 0.192 31.881 31.700 -0.018 0.000 0.791 239 N N -1.463 117.275 118.700 0.063 0.000 2.458 239 N HA 0.244 4.984 4.740 -0.000 0.000 0.274 239 N C 0.455 176.016 175.510 0.085 0.000 1.242 239 N CA -0.420 52.662 53.050 0.055 0.000 0.904 239 N CB 0.448 38.961 38.487 0.044 0.000 1.206 239 N HN -0.013 nan 8.380 nan 0.000 0.510 240 G N 0.712 109.580 108.800 0.113 0.000 2.437 240 G HA2 0.300 4.260 3.960 -0.000 0.000 0.319 240 G HA3 0.300 4.260 3.960 -0.000 0.000 0.319 240 G C -0.539 174.409 174.900 0.080 0.000 1.158 240 G CA -0.653 44.535 45.100 0.146 0.000 0.899 240 G HN 0.140 nan 8.290 nan 0.000 0.502 241 K N 1.494 121.969 120.400 0.124 0.000 2.205 241 K HA 0.312 4.632 4.320 -0.000 0.000 0.279 241 K C -2.406 174.280 176.600 0.143 0.000 1.027 241 K CA -1.294 55.051 56.287 0.096 0.000 0.932 241 K CB 1.466 34.019 32.500 0.088 0.000 1.032 241 K HN 0.222 nan 8.250 nan 0.000 0.466 242 P HA 0.016 nan 4.420 nan 0.000 0.268 242 P C -1.036 176.372 177.300 0.180 0.000 1.204 242 P CA 0.093 63.244 63.100 0.085 0.000 0.768 242 P CB 0.634 32.350 31.700 0.026 0.000 0.842 243 E N 0.832 121.201 120.200 0.282 0.000 2.312 243 E HA 0.306 4.656 4.350 -0.000 0.000 0.267 243 E C -0.772 175.947 176.600 0.199 0.000 0.894 243 E CA -0.718 55.824 56.400 0.237 0.000 0.773 243 E CB 1.577 31.417 29.700 0.233 0.000 1.241 243 E HN 0.497 nan 8.360 nan 0.000 0.432 244 H N 2.858 121.979 119.070 0.085 0.000 2.661 244 H HA 0.271 4.827 4.556 -0.000 0.000 0.290 244 H C -0.149 175.187 175.328 0.013 0.000 1.082 244 H CA -0.129 55.916 56.048 -0.005 0.000 1.234 244 H CB 0.213 29.936 29.762 -0.065 0.000 1.387 244 H HN 0.514 nan 8.280 nan 0.000 0.476 245 L N 2.708 124.014 121.223 0.139 0.000 2.717 245 L HA 0.211 4.551 4.340 -0.000 0.000 0.239 245 L C -0.200 176.743 176.870 0.123 0.000 1.086 245 L CA 0.060 55.027 54.840 0.211 0.000 0.897 245 L CB 0.516 42.664 42.059 0.148 0.000 1.214 245 L HN 0.362 nan 8.230 nan 0.000 0.508 246 D N -0.282 120.046 120.400 -0.120 0.000 2.193 246 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 246 D C -1.101 175.023 176.300 -0.293 0.000 1.064 246 D CA 0.181 54.135 54.000 -0.077 0.000 0.845 246 D CB 1.119 41.889 40.800 -0.050 0.000 1.148 246 D HN -0.119 nan 8.370 nan 0.000 0.464 247 Y N 0.460 120.780 120.300 0.034 0.000 2.615 247 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 247 Y C -0.366 175.351 175.900 -0.305 0.000 1.089 247 Y CA -1.153 56.825 58.100 -0.204 0.000 1.049 247 Y CB 1.842 39.983 38.460 -0.531 0.000 1.296 247 Y HN 0.143 nan 8.280 nan 0.000 0.470 248 I N 2.852 123.254 120.570 -0.281 0.000 2.517 248 I HA 0.292 4.462 4.170 -0.000 0.000 0.280 248 I C -1.374 174.605 176.117 -0.229 0.000 1.061 248 I CA -0.242 60.957 61.300 -0.169 0.000 1.091 248 I CB 0.634 38.620 38.000 -0.024 0.000 1.205 248 I HN 0.391 nan 8.210 nan 0.000 0.459 249 F N 2.810 122.838 119.950 0.130 0.000 2.452 249 F HA 0.663 5.189 4.527 -0.000 0.000 0.353 249 F C 0.849 176.656 175.800 0.012 0.000 1.089 249 F CA -0.663 57.366 58.000 0.049 0.000 1.080 249 F CB 1.333 40.323 39.000 -0.016 0.000 1.399 249 F HN 0.268 nan 8.300 nan 0.000 0.492 250 T N -2.382 112.261 114.554 0.149 0.000 2.921 250 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 250 T C -1.197 173.484 174.700 -0.031 0.000 1.013 250 T CA -0.996 61.067 62.100 -0.061 0.000 0.990 250 T CB 1.435 70.151 68.868 -0.252 0.000 1.023 250 T HN 0.497 nan 8.240 nan 0.000 0.447 251 D N 1.981 122.353 120.400 -0.047 0.000 2.531 251 D HA 0.033 4.672 4.640 -0.000 0.000 0.239 251 D C 1.565 177.878 176.300 0.021 0.000 1.144 251 D CA 0.113 54.102 54.000 -0.018 0.000 0.869 251 D CB 0.887 41.663 40.800 -0.039 0.000 1.160 251 D HN 0.688 nan 8.370 nan 0.000 0.484 252 K N 2.039 122.439 120.400 0.000 0.000 2.283 252 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 252 K C 0.116 176.719 176.600 0.005 0.000 1.048 252 K CA 0.773 57.054 56.287 -0.010 0.000 0.948 252 K CB 0.286 32.762 32.500 -0.040 0.000 0.742 252 K HN 0.327 nan 8.250 nan 0.000 0.458 253 D N 0.609 121.036 120.400 0.045 0.000 2.336 253 D HA 0.114 4.753 4.640 -0.000 0.000 0.228 253 D C -0.457 175.730 176.300 -0.188 0.000 1.120 253 D CA 0.247 54.222 54.000 -0.042 0.000 0.839 253 D CB 0.121 40.884 40.800 -0.062 0.000 0.932 253 D HN 0.317 nan 8.370 nan 0.000 0.509 254 H N -0.755 118.279 119.070 -0.060 0.000 2.908 254 H HA 0.280 4.836 4.556 -0.000 0.000 0.350 254 H C -0.149 175.145 175.328 -0.057 0.000 1.217 254 H CA -0.893 55.121 56.048 -0.056 0.000 1.168 254 H CB 1.151 30.875 29.762 -0.063 0.000 1.891 254 H HN -0.296 nan 8.280 nan 0.000 0.566 255 K N 1.617 122.068 120.400 0.085 0.000 2.524 255 K HA -0.025 4.295 4.320 -0.000 0.000 0.279 255 K C -0.592 175.997 176.600 -0.018 0.000 0.993 255 K CA -0.044 56.256 56.287 0.022 0.000 1.030 255 K CB 0.362 32.879 32.500 0.029 0.000 0.891 255 K HN 0.396 nan 8.250 nan 0.000 0.488 256 Q N 4.003 123.787 119.800 -0.026 0.000 2.241 256 Q HA 0.322 4.662 4.340 -0.000 0.000 0.254 256 Q C -2.144 173.834 176.000 -0.037 0.000 0.917 256 Q CA -2.067 53.707 55.803 -0.048 0.000 0.919 256 Q CB 1.274 29.996 28.738 -0.027 0.000 1.237 256 Q HN 0.556 nan 8.270 nan 0.000 0.434 257 P HA 0.089 nan 4.420 nan 0.000 0.273 257 P C 0.334 177.643 177.300 0.016 0.000 1.250 257 P CA -0.227 62.877 63.100 0.006 0.000 0.793 257 P CB 0.894 32.622 31.700 0.048 0.000 1.011 258 K N -0.141 120.276 120.400 0.027 0.000 2.032 258 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 258 K C 0.624 177.235 176.600 0.018 0.000 1.048 258 K CA 1.409 57.709 56.287 0.020 0.000 0.927 258 K CB -0.074 32.440 32.500 0.023 0.000 0.712 258 K HN 0.311 nan 8.250 nan 0.000 0.441 259 Q N 0.634 120.447 119.800 0.022 0.000 3.025 259 Q HA 0.210 4.550 4.340 -0.000 0.000 0.216 259 Q C -1.981 174.030 176.000 0.018 0.000 0.828 259 Q CA -0.188 55.625 55.803 0.017 0.000 0.806 259 Q CB 0.902 29.650 28.738 0.016 0.000 1.423 259 Q HN 0.055 nan 8.270 nan 0.000 0.455 260 L N 3.465 124.699 121.223 0.018 0.000 2.410 260 L HA 0.536 4.875 4.340 -0.000 0.000 0.273 260 L C -1.076 175.782 176.870 -0.019 0.000 1.152 260 L CA 0.296 55.150 54.840 0.023 0.000 0.855 260 L CB 0.949 43.031 42.059 0.039 0.000 1.129 260 L HN 0.484 nan 8.230 nan 0.000 0.463 261 V N 4.890 124.792 119.914 -0.020 0.000 2.604 261 V HA 0.483 4.602 4.120 -0.000 0.000 0.305 261 V C -0.510 175.540 176.094 -0.074 0.000 1.043 261 V CA -0.893 61.371 62.300 -0.060 0.000 0.888 261 V CB 2.134 33.945 31.823 -0.019 0.000 0.995 261 V HN 0.754 nan 8.190 nan 0.000 0.429 262 N N 3.075 121.694 118.700 -0.136 0.000 2.444 262 N HA 0.355 5.094 4.740 -0.000 0.000 0.262 262 N C -0.653 174.882 175.510 0.041 0.000 0.974 262 N CA -0.356 52.660 53.050 -0.056 0.000 0.933 262 N CB 1.604 40.057 38.487 -0.057 0.000 1.137 262 N HN 0.804 nan 8.380 nan 0.000 0.498 263 E N 2.357 122.573 120.200 0.027 0.000 2.129 263 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 263 E C -1.025 175.577 176.600 0.002 0.000 0.900 263 E CA -0.693 55.730 56.400 0.038 0.000 0.755 263 E CB 0.953 30.664 29.700 0.018 0.000 1.117 263 E HN 0.161 nan 8.360 nan 0.000 0.410 264 V N 5.146 125.069 119.914 0.014 0.000 2.455 264 V HA 0.124 4.244 4.120 -0.000 0.000 0.273 264 V C 0.015 176.060 176.094 -0.081 0.000 1.045 264 V CA -0.391 61.867 62.300 -0.069 0.000 0.976 264 V CB 1.163 32.941 31.823 -0.075 0.000 0.993 264 V HN 0.500 nan 8.190 nan 0.000 0.475 265 V N 4.824 124.632 119.914 -0.176 0.000 2.398 265 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 265 V C 0.932 176.879 176.094 -0.244 0.000 1.026 265 V CA 0.061 62.251 62.300 -0.183 0.000 0.868 265 V CB 1.900 33.588 31.823 -0.225 0.000 0.982 265 V HN 1.005 nan 8.190 nan 0.000 0.443 266 T N 0.444 114.900 114.554 -0.163 0.000 3.214 266 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 266 T C 0.394 175.021 174.700 -0.123 0.000 1.012 266 T CA -0.309 61.681 62.100 -0.183 0.000 0.901 266 T CB -0.185 68.584 68.868 -0.165 0.000 1.070 266 T HN 0.701 nan 8.240 nan 0.000 0.561 267 E N 1.662 121.803 120.200 -0.098 0.000 2.565 267 E HA 0.042 4.392 4.350 -0.000 0.000 0.268 267 E C -0.501 176.104 176.600 0.007 0.000 1.000 267 E CA 0.503 56.903 56.400 0.000 0.000 0.964 267 E CB 0.443 30.213 29.700 0.117 0.000 0.955 267 E HN 0.475 nan 8.360 nan 0.000 0.459 268 K N 3.498 123.916 120.400 0.029 0.000 2.435 268 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 268 K C -2.536 174.094 176.600 0.049 0.000 0.954 268 K CA -1.970 54.334 56.287 0.029 0.000 0.820 268 K CB 1.773 34.270 32.500 -0.004 0.000 1.292 268 K HN 0.384 nan 8.250 nan 0.000 0.436 269 P HA 0.177 nan 4.420 nan 0.000 0.282 269 P C -1.255 176.056 177.300 0.018 0.000 1.274 269 P CA -0.465 62.675 63.100 0.066 0.000 0.770 269 P CB 0.475 32.227 31.700 0.086 0.000 0.867 270 K N 5.094 125.495 120.400 0.002 0.000 2.351 270 K HA 0.118 4.438 4.320 -0.000 0.000 0.287 270 K C -2.005 174.503 176.600 -0.153 0.000 1.068 270 K CA -1.090 55.122 56.287 -0.126 0.000 0.998 270 K CB -0.242 32.151 32.500 -0.179 0.000 0.968 270 K HN 0.376 nan 8.250 nan 0.000 0.464 271 P HA 0.028 nan 4.420 nan 0.000 0.280 271 P C -1.171 176.040 177.300 -0.148 0.000 1.300 271 P CA -0.366 62.689 63.100 -0.076 0.000 0.785 271 P CB 0.341 32.002 31.700 -0.065 0.000 0.874 272 W N 3.131 124.410 121.300 -0.036 0.000 2.388 272 W HA 0.177 4.837 4.660 0.000 0.000 0.308 272 W C 1.206 177.656 176.519 -0.116 0.000 1.263 272 W CA -0.187 57.121 57.345 -0.061 0.000 1.286 272 W CB 0.313 29.744 29.460 -0.047 0.000 1.294 272 W HN 0.333 nan 8.180 nan 0.000 0.493 273 N N 1.869 120.613 118.700 0.074 0.000 2.446 273 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 273 N C -0.650 174.816 175.510 -0.073 0.000 1.054 273 N CA 0.875 53.913 53.050 -0.019 0.000 0.905 273 N CB 0.237 38.703 38.487 -0.036 0.000 0.973 273 N HN 0.482 nan 8.380 nan 0.000 0.448 274 D N -2.430 117.947 120.400 -0.038 0.000 2.570 274 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 274 D C 0.122 176.312 176.300 -0.183 0.000 1.178 274 D CA -0.630 53.272 54.000 -0.163 0.000 0.881 274 D CB 1.316 42.086 40.800 -0.050 0.000 1.453 274 D HN -0.230 nan 8.370 nan 0.000 0.447 275 F N 0.156 120.139 119.950 0.055 0.000 2.234 275 F HA 0.184 4.711 4.527 0.000 0.000 0.296 275 F C 1.286 177.059 175.800 -0.046 0.000 1.089 275 F CA 0.514 58.518 58.000 0.007 0.000 1.343 275 F CB 0.187 39.199 39.000 0.020 0.000 1.040 275 F HN 0.159 nan 8.300 nan 0.000 0.498 276 S N -1.150 114.623 115.700 0.122 0.000 2.643 276 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 276 S C -0.087 174.507 174.600 -0.010 0.000 1.166 276 S CA -0.361 57.870 58.200 0.051 0.000 0.815 276 S CB 0.781 64.032 63.200 0.084 0.000 1.139 276 S HN 0.193 nan 8.310 nan 0.000 0.472 277 D N 0.388 120.795 120.400 0.012 0.000 2.312 277 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 277 D C 0.335 176.527 176.300 -0.180 0.000 0.964 277 D CA 1.167 55.130 54.000 -0.062 0.000 0.877 277 D CB -0.442 40.350 40.800 -0.014 0.000 0.924 277 D HN 0.502 nan 8.370 nan 0.000 0.515 278 H N -1.231 117.763 119.070 -0.127 0.000 2.502 278 H HA 0.377 4.933 4.556 -0.000 0.000 0.338 278 H C -0.671 174.564 175.328 -0.154 0.000 1.155 278 H CA -0.566 55.412 56.048 -0.117 0.000 1.237 278 H CB 0.728 30.475 29.762 -0.025 0.000 1.534 278 H HN -0.141 nan 8.280 nan 0.000 0.523 279 Y N 1.104 121.501 120.300 0.162 0.000 2.316 279 Y HA 0.283 4.833 4.550 -0.000 0.000 0.324 279 Y C -1.621 174.348 175.900 0.115 0.000 1.267 279 Y CA -2.200 55.980 58.100 0.134 0.000 1.311 279 Y CB 0.009 38.524 38.460 0.091 0.000 1.267 279 Y HN 0.586 nan 8.280 nan 0.000 0.516 280 P HA 0.240 nan 4.420 nan 0.000 0.278 280 P C -1.138 176.223 177.300 0.102 0.000 1.238 280 P CA -0.247 62.929 63.100 0.128 0.000 0.794 280 P CB 0.677 32.417 31.700 0.068 0.000 0.955 281 I N 2.227 122.829 120.570 0.054 0.000 2.359 281 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 281 I C 0.537 176.653 176.117 -0.002 0.000 0.987 281 I CA -0.795 60.517 61.300 0.021 0.000 1.225 281 I CB 0.987 38.991 38.000 0.007 0.000 1.366 281 I HN 0.284 nan 8.210 nan 0.000 0.466 282 K N 4.183 124.574 120.400 -0.015 0.000 2.182 282 K HA 0.795 5.115 4.320 -0.000 0.000 0.262 282 K C -0.851 175.667 176.600 -0.137 0.000 0.957 282 K CA -0.508 55.776 56.287 -0.006 0.000 0.842 282 K CB 1.860 34.418 32.500 0.096 0.000 1.099 282 K HN 0.769 nan 8.250 nan 0.000 0.438 283 A N 3.828 126.579 122.820 -0.116 0.000 2.356 283 A HA 0.677 4.996 4.320 -0.000 0.000 0.310 283 A C -1.611 175.893 177.584 -0.134 0.000 1.075 283 A CA -0.647 51.246 52.037 -0.241 0.000 0.746 283 A CB 0.425 19.348 19.000 -0.129 0.000 1.221 283 A HN 0.779 nan 8.150 nan 0.000 0.443 284 Y N -1.297 118.999 120.300 -0.005 0.000 2.689 284 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 284 Y C -0.332 175.565 175.900 -0.005 0.000 1.208 284 Y CA -1.141 56.956 58.100 -0.006 0.000 1.055 284 Y CB 1.230 39.686 38.460 -0.007 0.000 1.304 284 Y HN 0.309 nan 8.280 nan 0.000 0.455 285 S N 2.321 118.184 115.700 0.273 0.000 2.475 285 S HA 0.430 4.900 4.470 -0.000 0.000 0.249 285 S C -0.642 174.055 174.600 0.161 0.000 1.298 285 S CA -0.780 57.519 58.200 0.164 0.000 1.125 285 S CB 0.213 63.462 63.200 0.082 0.000 1.054 285 S HN 0.554 nan 8.310 nan 0.000 0.484 286 K N 0.000 120.529 120.400 0.214 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 286 K CA 0.000 56.353 56.287 0.111 0.000 0.838 286 K CB 0.000 32.522 32.500 0.037 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543