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 3gn6_1_A DATA FIRST_RESID 21 DATA SEQUENCE FNPWTDAALD TIXXVNQALT LYAEXRVVPA HHDAFLAAID TVSAKLRVLP DATA SEQUENCE GFLSLALKQX SGDSTXVKNY PETYKGVLAT AYLDGVAAGT QPYFYNLFVR DATA SEQUENCE FADGRAARAA GFEALFETHI HPLLHAXAXX XXDGPELLAY RAVLQSVVAG DATA SEQUENCE DRHAIYRGAE EIRSFLRRPV ELPERETVTV ENHVXVPEDK HAAWEPQVAI DATA SEQUENCE LLQVAQDTFE PQDEPSGVGL PGARDNRYYR KALSTEILRN AHADGGLRAY DATA SEQUENCE IXHGVWESVW DHENSHLDPR FLAAAGPVGA AAVVGPVEPF YLTRRLVVAD 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.677 175.800 -0.205 0.000 0.967 21 F CA 0.000 57.910 58.000 -0.150 0.000 1.383 21 F CB 0.000 38.920 39.000 -0.134 0.000 1.145 22 N N 3.690 122.327 118.700 -0.104 0.000 2.439 22 N HA 0.355 5.095 4.740 0.000 0.000 0.249 22 N C -1.697 173.711 175.510 -0.169 0.000 1.003 22 N CA -2.312 50.623 53.050 -0.191 0.000 0.942 22 N CB 1.505 39.902 38.487 -0.150 0.000 1.115 22 N HN -0.042 nan 8.380 nan 0.000 0.505 23 P HA 0.089 nan 4.420 nan 0.000 0.245 23 P C 0.201 177.607 177.300 0.176 0.000 1.212 23 P CA 0.427 63.493 63.100 -0.057 0.000 0.774 23 P CB 0.051 31.739 31.700 -0.021 0.000 0.999 24 W N 0.924 122.218 121.300 -0.009 0.000 3.220 24 W HA 0.168 4.828 4.660 -0.000 0.000 0.328 24 W C 0.930 177.459 176.519 0.018 0.000 1.205 24 W CA -0.225 57.135 57.345 0.025 0.000 1.773 24 W CB -1.230 28.256 29.460 0.043 0.000 1.086 24 W HN -0.077 nan 8.180 nan 0.000 0.622 25 T N -1.745 112.917 114.554 0.180 0.000 2.856 25 T HA 0.028 4.378 4.350 0.000 0.000 0.306 25 T C 1.065 175.814 174.700 0.081 0.000 1.062 25 T CA -0.041 62.120 62.100 0.102 0.000 1.083 25 T CB 1.512 70.402 68.868 0.036 0.000 0.984 25 T HN -0.189 nan 8.240 nan 0.000 0.542 26 D N 1.698 122.130 120.400 0.054 0.000 2.154 26 D HA -0.166 4.474 4.640 0.000 0.000 0.190 26 D C 2.349 178.666 176.300 0.028 0.000 1.003 26 D CA 2.200 56.221 54.000 0.033 0.000 0.849 26 D CB -0.921 39.891 40.800 0.020 0.000 0.942 26 D HN 0.782 nan 8.370 nan 0.000 0.446 27 A N 0.695 123.525 122.820 0.017 0.000 1.877 27 A HA -0.029 4.291 4.320 0.000 0.000 0.216 27 A C 2.307 179.898 177.584 0.013 0.000 1.186 27 A CA 2.550 54.590 52.037 0.006 0.000 0.620 27 A CB -0.952 18.040 19.000 -0.015 0.000 0.822 27 A HN 0.254 nan 8.150 nan 0.000 0.443 28 A N -0.280 122.549 122.820 0.014 0.000 1.883 28 A HA -0.080 4.240 4.320 0.000 0.000 0.217 28 A C 2.180 179.824 177.584 0.100 0.000 1.186 28 A CA 1.585 53.637 52.037 0.025 0.000 0.624 28 A CB -0.652 18.359 19.000 0.018 0.000 0.822 28 A HN 0.475 nan 8.150 nan 0.000 0.444 29 L N -0.513 120.768 121.223 0.097 0.000 2.141 29 L HA -0.164 4.176 4.340 0.000 0.000 0.209 29 L C 1.850 178.757 176.870 0.060 0.000 1.094 29 L CA 1.167 56.061 54.840 0.090 0.000 0.763 29 L CB -0.641 41.454 42.059 0.060 0.000 0.908 29 L HN 0.340 nan 8.230 nan 0.000 0.437 30 D N -0.407 120.020 120.400 0.045 0.000 2.218 30 D HA -0.161 4.479 4.640 0.000 0.000 0.204 30 D C 2.086 178.413 176.300 0.045 0.000 0.976 30 D CA 1.882 55.902 54.000 0.033 0.000 0.853 30 D CB -0.131 40.682 40.800 0.021 0.000 0.939 30 D HN 0.396 nan 8.370 nan 0.000 0.481 31 T N -1.437 113.158 114.554 0.069 0.000 3.160 31 T HA 0.042 4.392 4.350 0.000 0.000 0.257 31 T C 1.284 176.043 174.700 0.098 0.000 1.147 31 T CA -0.095 62.056 62.100 0.085 0.000 1.064 31 T CB -0.058 68.877 68.868 0.110 0.000 0.949 31 T HN -0.020 nan 8.240 nan 0.000 0.526 36 N N 1.770 120.481 118.700 0.019 0.000 2.802 36 N HA 0.460 5.200 4.740 0.000 0.000 0.288 36 N C -0.215 175.309 175.510 0.024 0.000 1.268 36 N CA 0.506 53.568 53.050 0.021 0.000 1.035 36 N CB -0.096 38.402 38.487 0.019 0.000 1.353 36 N HN 0.809 nan 8.380 nan 0.000 0.522 37 Q N -0.899 118.918 119.800 0.027 0.000 2.575 37 Q HA 0.584 4.924 4.340 0.000 0.000 0.290 37 Q C -1.244 174.778 176.000 0.037 0.000 0.963 37 Q CA -0.883 54.938 55.803 0.029 0.000 0.783 37 Q CB 1.556 30.310 28.738 0.026 0.000 1.467 37 Q HN 0.280 nan 8.270 nan 0.000 0.402 38 A N 1.487 124.330 122.820 0.038 0.000 2.520 38 A HA 0.412 4.732 4.320 0.000 0.000 0.245 38 A C -0.872 176.743 177.584 0.052 0.000 1.072 38 A CA 0.436 52.500 52.037 0.045 0.000 0.761 38 A CB -0.178 18.845 19.000 0.037 0.000 1.004 38 A HN 0.523 nan 8.150 nan 0.000 0.499 39 L N 2.237 123.506 121.223 0.077 0.000 2.365 39 L HA 0.474 4.814 4.340 0.000 0.000 0.273 39 L C -0.179 176.755 176.870 0.107 0.000 1.000 39 L CA -0.422 54.467 54.840 0.081 0.000 0.819 39 L CB 2.546 44.652 42.059 0.079 0.000 1.284 39 L HN 0.672 nan 8.230 nan 0.000 0.418 40 T N 3.978 118.581 114.554 0.082 0.000 2.770 40 T HA 0.505 4.855 4.350 0.000 0.000 0.283 40 T C -0.123 174.629 174.700 0.087 0.000 0.988 40 T CA -0.467 61.679 62.100 0.076 0.000 0.957 40 T CB 0.858 69.789 68.868 0.104 0.000 0.930 40 T HN 0.263 nan 8.240 nan 0.000 0.443 41 L N 4.027 125.249 121.223 -0.001 0.000 2.331 41 L HA 0.492 4.832 4.340 0.000 0.000 0.278 41 L C -0.638 176.245 176.870 0.021 0.000 1.106 41 L CA -0.733 54.051 54.840 -0.093 0.000 0.824 41 L CB 0.213 41.865 42.059 -0.678 0.000 1.142 41 L HN 0.633 nan 8.230 nan 0.000 0.443 42 Y N 2.986 123.373 120.300 0.145 0.000 2.421 42 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 42 Y C -0.900 175.173 175.900 0.288 0.000 0.996 42 Y CA -0.769 57.364 58.100 0.055 0.000 1.046 42 Y CB 1.849 40.273 38.460 -0.060 0.000 1.226 42 Y HN 0.620 nan 8.280 nan 0.000 0.445 43 A N 5.277 127.841 122.820 -0.427 0.000 2.449 43 A HA 0.751 5.071 4.320 0.000 0.000 0.302 43 A C -1.291 176.057 177.584 -0.394 0.000 1.048 43 A CA -0.781 51.167 52.037 -0.148 0.000 0.708 43 A CB 1.608 20.797 19.000 0.315 0.000 1.274 43 A HN 0.816 nan 8.150 nan 0.000 0.410 47 V N 3.072 122.896 119.914 -0.150 0.000 2.525 47 V HA 0.410 4.530 4.120 0.000 0.000 0.299 47 V C 0.152 176.287 176.094 0.069 0.000 1.034 47 V CA -0.922 61.321 62.300 -0.094 0.000 0.863 47 V CB 1.853 33.488 31.823 -0.313 0.000 0.999 47 V HN 0.585 nan 8.190 nan 0.000 0.423 48 V N 3.410 123.386 119.914 0.102 0.000 2.834 48 V HA 0.404 4.524 4.120 0.000 0.000 0.301 48 V C -1.584 174.618 176.094 0.179 0.000 1.066 48 V CA -1.175 61.194 62.300 0.115 0.000 1.052 48 V CB 0.960 32.826 31.823 0.072 0.000 1.021 48 V HN 0.627 nan 8.190 nan 0.000 0.480 49 P HA -0.125 nan 4.420 nan 0.000 0.216 49 P C 1.614 178.994 177.300 0.133 0.000 1.150 49 P CA 2.396 65.634 63.100 0.229 0.000 0.843 49 P CB 0.012 31.809 31.700 0.160 0.000 0.787 50 A N -1.139 121.683 122.820 0.004 0.000 2.070 50 A HA -0.204 4.116 4.320 0.000 0.000 0.220 50 A C 1.633 179.129 177.584 -0.147 0.000 1.159 50 A CA 1.539 53.502 52.037 -0.123 0.000 0.656 50 A CB -1.222 17.610 19.000 -0.280 0.000 0.800 50 A HN 0.273 nan 8.150 nan 0.000 0.453 51 H N -2.697 116.440 119.070 0.112 0.000 2.652 51 H HA 0.108 4.664 4.556 0.000 0.000 0.274 51 H C 1.469 176.879 175.328 0.137 0.000 1.021 51 H CA 0.296 56.409 56.048 0.108 0.000 1.187 51 H CB -0.262 29.561 29.762 0.102 0.000 1.505 51 H HN 0.765 nan 8.280 nan 0.000 0.530 52 H N 1.213 120.347 119.070 0.107 0.000 2.321 52 H HA -0.110 4.446 4.556 0.000 0.000 0.300 52 H C 0.818 176.181 175.328 0.058 0.000 1.087 52 H CA 1.336 57.384 56.048 0.000 0.000 1.319 52 H CB 0.628 30.264 29.762 -0.210 0.000 1.379 52 H HN 0.237 nan 8.280 nan 0.000 0.501 53 D N 0.508 120.891 120.400 -0.029 0.000 2.117 53 D HA -0.095 4.545 4.640 0.000 0.000 0.197 53 D C 2.260 178.522 176.300 -0.065 0.000 0.987 53 D CA 1.128 55.069 54.000 -0.098 0.000 0.829 53 D CB -0.513 40.282 40.800 -0.008 0.000 0.961 53 D HN 0.463 nan 8.370 nan 0.000 0.460 54 A N 0.552 123.388 122.820 0.027 0.000 1.908 54 A HA -0.185 4.135 4.320 0.000 0.000 0.218 54 A C 2.113 179.700 177.584 0.005 0.000 1.181 54 A CA 1.108 53.164 52.037 0.031 0.000 0.627 54 A CB -1.012 18.046 19.000 0.097 0.000 0.818 54 A HN 0.264 nan 8.150 nan 0.000 0.445 55 F N 0.564 120.447 119.950 -0.110 0.000 2.102 55 F HA -0.140 4.387 4.527 0.000 0.000 0.298 55 F C 1.886 177.544 175.800 -0.237 0.000 1.105 55 F CA 1.824 59.729 58.000 -0.158 0.000 1.239 55 F CB -0.278 38.641 39.000 -0.135 0.000 0.991 55 F HN 0.140 nan 8.300 nan 0.000 0.474 56 L N -0.063 120.979 121.223 -0.302 0.000 2.083 56 L HA -0.178 4.162 4.340 0.000 0.000 0.209 56 L C 2.803 179.483 176.870 -0.317 0.000 1.083 56 L CA 1.062 55.662 54.840 -0.401 0.000 0.752 56 L CB -1.186 40.681 42.059 -0.320 0.000 0.899 56 L HN 0.277 nan 8.230 nan 0.000 0.433 57 A N 0.104 122.789 122.820 -0.224 0.000 1.902 57 A HA -0.170 4.150 4.320 0.000 0.000 0.217 57 A C 2.543 180.000 177.584 -0.212 0.000 1.181 57 A CA 1.724 53.657 52.037 -0.172 0.000 0.623 57 A CB -0.660 18.276 19.000 -0.107 0.000 0.818 57 A HN 0.396 nan 8.150 nan 0.000 0.443 58 A N -0.019 122.652 122.820 -0.247 0.000 1.902 58 A HA -0.058 4.262 4.320 0.000 0.000 0.217 58 A C 1.992 179.365 177.584 -0.352 0.000 1.181 58 A CA 1.588 53.469 52.037 -0.260 0.000 0.623 58 A CB -0.482 18.387 19.000 -0.218 0.000 0.818 58 A HN 0.405 nan 8.150 nan 0.000 0.443 59 I N 0.619 120.899 120.570 -0.482 0.000 2.286 59 I HA -0.194 3.976 4.170 0.000 0.000 0.248 59 I C 1.658 177.618 176.117 -0.262 0.000 1.115 59 I CA 1.545 62.599 61.300 -0.410 0.000 1.392 59 I CB -1.435 36.248 38.000 -0.529 0.000 1.065 59 I HN 0.291 nan 8.210 nan 0.000 0.418 60 D N 0.403 120.657 120.400 -0.244 0.000 2.117 60 D HA -0.110 4.530 4.640 0.000 0.000 0.198 60 D C 2.188 178.373 176.300 -0.192 0.000 0.982 60 D CA 1.356 55.249 54.000 -0.179 0.000 0.828 60 D CB -0.226 40.486 40.800 -0.148 0.000 0.967 60 D HN 0.242 nan 8.370 nan 0.000 0.464 61 T N 0.732 115.145 114.554 -0.236 0.000 2.652 61 T HA -0.109 4.241 4.350 0.000 0.000 0.267 61 T C 2.260 176.760 174.700 -0.334 0.000 1.039 61 T CA 0.961 62.887 62.100 -0.290 0.000 1.153 61 T CB -0.397 68.244 68.868 -0.378 0.000 0.863 61 T HN -0.034 nan 8.240 nan 0.000 0.428 62 V N 2.183 121.883 119.914 -0.357 0.000 2.343 62 V HA -0.181 3.939 4.120 0.000 0.000 0.247 62 V C 2.817 178.823 176.094 -0.147 0.000 1.051 62 V CA 2.073 64.223 62.300 -0.250 0.000 1.036 62 V CB -0.932 30.794 31.823 -0.162 0.000 0.654 62 V HN 0.681 nan 8.190 nan 0.000 0.451 63 S N 0.781 116.395 115.700 -0.145 0.000 2.406 63 S HA -0.048 4.422 4.470 0.000 0.000 0.228 63 S C 2.092 176.560 174.600 -0.219 0.000 1.020 63 S CA 1.085 59.196 58.200 -0.147 0.000 0.965 63 S CB -0.373 62.773 63.200 -0.090 0.000 0.798 63 S HN 0.542 nan 8.310 nan 0.000 0.488 64 A N 2.338 125.049 122.820 -0.183 0.000 1.902 64 A HA -0.058 4.262 4.320 0.000 0.000 0.217 64 A C 2.266 179.740 177.584 -0.183 0.000 1.181 64 A CA 1.601 53.536 52.037 -0.170 0.000 0.623 64 A CB -0.553 18.365 19.000 -0.136 0.000 0.818 64 A HN 0.607 nan 8.150 nan 0.000 0.443 65 K N -0.541 119.756 120.400 -0.172 0.000 2.062 65 K HA 0.061 4.381 4.320 0.000 0.000 0.205 65 K C 1.818 178.321 176.600 -0.161 0.000 1.051 65 K CA 1.216 57.422 56.287 -0.134 0.000 0.941 65 K CB -0.323 32.119 32.500 -0.097 0.000 0.719 65 K HN 0.436 nan 8.250 nan 0.000 0.440 66 L N 1.200 122.290 121.223 -0.222 0.000 2.141 66 L HA -0.133 4.207 4.340 0.000 0.000 0.209 66 L C 2.527 178.907 176.870 -0.817 0.000 1.094 66 L CA 1.082 55.722 54.840 -0.333 0.000 0.763 66 L CB -0.409 41.485 42.059 -0.275 0.000 0.908 66 L HN 0.207 nan 8.230 nan 0.000 0.437 67 R N 0.699 120.655 120.500 -0.907 0.000 2.235 67 R HA -0.069 4.271 4.340 0.000 0.000 0.213 67 R C 1.725 177.781 176.300 -0.406 0.000 1.059 67 R CA 1.426 56.898 56.100 -1.046 0.000 0.997 67 R CB -0.592 29.369 30.300 -0.565 0.000 0.884 67 R HN 0.386 nan 8.270 nan 0.000 0.462 68 V N -1.023 118.738 119.914 -0.254 0.000 3.649 68 V HA 0.268 4.388 4.120 0.000 0.000 0.275 68 V C 0.888 176.961 176.094 -0.036 0.000 1.281 68 V CA -0.115 62.124 62.300 -0.102 0.000 1.143 68 V CB -0.397 31.378 31.823 -0.079 0.000 0.892 68 V HN 0.073 nan 8.190 nan 0.000 0.441 69 L N 1.781 122.989 121.223 -0.025 0.000 2.397 69 L HA 0.387 4.727 4.340 0.000 0.000 0.271 69 L C -1.992 174.967 176.870 0.148 0.000 1.148 69 L CA -1.736 53.153 54.840 0.082 0.000 0.825 69 L CB 0.161 42.317 42.059 0.162 0.000 1.117 69 L HN 0.102 nan 8.230 nan 0.000 0.456 70 P HA 0.018 nan 4.420 nan 0.000 0.261 70 P C 0.739 178.157 177.300 0.197 0.000 1.183 70 P CA 0.681 63.856 63.100 0.125 0.000 0.761 70 P CB 0.564 32.312 31.700 0.080 0.000 0.785 71 G N 2.425 111.339 108.800 0.190 0.000 2.179 71 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 71 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 71 G C -0.005 175.069 174.900 0.291 0.000 0.977 71 G CA -0.350 44.874 45.100 0.207 0.000 0.641 71 G HN 0.564 nan 8.290 nan 0.000 0.533 72 F N 1.452 121.484 119.950 0.138 0.000 2.495 72 F HA 0.597 5.124 4.527 0.000 0.000 0.365 72 F C 1.324 177.047 175.800 -0.129 0.000 1.090 72 F CA -0.157 57.792 58.000 -0.086 0.000 1.235 72 F CB 0.418 39.371 39.000 -0.078 0.000 1.119 72 F HN -0.038 nan 8.300 nan 0.000 0.562 73 L N 3.556 124.206 121.223 -0.955 0.000 2.347 73 L HA 0.258 4.598 4.340 0.000 0.000 0.196 73 L C 0.365 176.693 176.870 -0.904 0.000 1.072 73 L CA 0.533 54.970 54.840 -0.671 0.000 0.817 73 L CB -0.266 41.539 42.059 -0.423 0.000 1.029 73 L HN 0.719 nan 8.230 nan 0.000 0.478 74 S N -0.927 113.986 115.700 -1.312 0.000 2.595 74 S HA 0.549 5.019 4.470 0.000 0.000 0.270 74 S C -1.357 172.892 174.600 -0.584 0.000 1.145 74 S CA -0.806 56.929 58.200 -0.775 0.000 0.825 74 S CB 2.054 65.036 63.200 -0.363 0.000 1.107 74 S HN 0.105 nan 8.310 nan 0.000 0.461 75 L N 1.197 122.381 121.223 -0.066 0.000 2.410 75 L HA 0.928 5.268 4.340 0.000 0.000 0.270 75 L C -0.963 175.949 176.870 0.071 0.000 0.983 75 L CA -0.604 54.277 54.840 0.068 0.000 0.822 75 L CB 1.743 43.950 42.059 0.246 0.000 1.285 75 L HN 1.246 nan 8.230 nan 0.000 0.409 76 A N 4.801 127.690 122.820 0.114 0.000 2.356 76 A HA 0.726 5.046 4.320 0.000 0.000 0.310 76 A C -1.748 175.991 177.584 0.258 0.000 1.075 76 A CA -0.492 51.620 52.037 0.125 0.000 0.746 76 A CB 1.651 20.638 19.000 -0.022 0.000 1.221 76 A HN 0.661 nan 8.150 nan 0.000 0.443 77 L N 2.243 123.605 121.223 0.232 0.000 2.298 77 L HA 0.585 4.925 4.340 0.000 0.000 0.284 77 L C -0.546 176.557 176.870 0.388 0.000 1.013 77 L CA 0.034 55.059 54.840 0.308 0.000 0.824 77 L CB 1.109 43.289 42.059 0.202 0.000 1.221 77 L HN 0.635 nan 8.230 nan 0.000 0.418 78 K N 4.752 125.438 120.400 0.478 0.000 2.376 78 K HA 0.394 4.714 4.320 0.000 0.000 0.257 78 K C -1.004 175.905 176.600 0.514 0.000 0.939 78 K CA -0.685 55.870 56.287 0.447 0.000 0.809 78 K CB 2.576 35.287 32.500 0.351 0.000 1.121 78 K HN 0.643 nan 8.250 nan 0.000 0.425 82 G N 0.394 109.343 108.800 0.248 0.000 2.561 82 G HA2 0.539 4.499 3.960 0.000 0.000 0.310 82 G HA3 0.539 4.499 3.960 0.000 0.000 0.310 82 G C -2.612 172.436 174.900 0.246 0.000 1.292 82 G CA 0.008 45.293 45.100 0.308 0.000 0.811 82 G HN 0.196 nan 8.290 nan 0.000 0.482 83 D N -0.579 119.907 120.400 0.142 0.000 2.896 83 D HA 0.566 5.206 4.640 0.000 0.000 0.241 83 D C -0.166 175.989 176.300 -0.243 0.000 1.188 83 D CA -0.227 53.699 54.000 -0.124 0.000 0.879 83 D CB 2.231 43.003 40.800 -0.047 0.000 1.553 83 D HN 0.384 nan 8.370 nan 0.000 0.515 84 S N 2.053 117.370 115.700 -0.639 0.000 2.533 84 S HA 0.432 4.902 4.470 0.000 0.000 0.282 84 S C 0.337 174.866 174.600 -0.119 0.000 1.304 84 S CA -0.245 57.706 58.200 -0.414 0.000 1.063 84 S CB 0.003 62.926 63.200 -0.462 0.000 0.881 84 S HN 0.471 nan 8.310 nan 0.000 0.493 88 K N 0.927 121.123 120.400 -0.339 0.000 2.426 88 K HA 0.259 4.579 4.320 0.000 0.000 0.193 88 K C 0.561 176.922 176.600 -0.398 0.000 1.028 88 K CA 0.583 56.587 56.287 -0.473 0.000 1.047 88 K CB -0.180 31.706 32.500 -1.022 0.000 0.821 88 K HN 0.601 nan 8.250 nan 0.000 0.513 89 N N 0.831 119.393 118.700 -0.230 0.000 2.747 89 N HA -0.184 4.556 4.740 0.000 0.000 0.249 89 N C -0.709 174.774 175.510 -0.045 0.000 1.107 89 N CA 0.710 53.713 53.050 -0.079 0.000 0.707 89 N CB -1.974 36.502 38.487 -0.018 0.000 1.054 89 N HN 0.223 nan 8.380 nan 0.000 0.555 90 Y N 0.307 120.590 120.300 -0.028 0.000 2.511 90 Y HA 0.171 4.721 4.550 0.000 0.000 0.347 90 Y C -1.111 174.841 175.900 0.086 0.000 1.257 90 Y CA -1.261 56.815 58.100 -0.039 0.000 1.469 90 Y CB -0.590 37.767 38.460 -0.172 0.000 1.353 90 Y HN 0.038 nan 8.280 nan 0.000 0.617 91 P HA -0.055 nan 4.420 nan 0.000 0.267 91 P C 0.657 178.127 177.300 0.283 0.000 1.201 91 P CA 0.072 63.340 63.100 0.280 0.000 0.775 91 P CB 0.517 32.383 31.700 0.277 0.000 0.854 92 E N 0.753 121.050 120.200 0.161 0.000 2.273 92 E HA -0.243 4.107 4.350 0.000 0.000 0.198 92 E C 1.530 178.182 176.600 0.086 0.000 1.002 92 E CA 1.333 57.806 56.400 0.121 0.000 0.828 92 E CB -0.092 29.650 29.700 0.070 0.000 0.747 92 E HN 0.438 nan 8.360 nan 0.000 0.491 93 T N -0.967 113.599 114.554 0.020 0.000 2.849 93 T HA -0.182 4.168 4.350 0.000 0.000 0.270 93 T C 0.849 175.419 174.700 -0.216 0.000 1.066 93 T CA 1.210 63.222 62.100 -0.145 0.000 1.130 93 T CB -0.221 68.468 68.868 -0.298 0.000 0.864 93 T HN 0.340 nan 8.240 nan 0.000 0.481 94 Y N 0.968 121.296 120.300 0.047 0.000 2.466 94 Y HA 0.381 4.931 4.550 0.000 0.000 0.272 94 Y C 1.062 177.024 175.900 0.104 0.000 1.169 94 Y CA -0.329 57.797 58.100 0.044 0.000 1.285 94 Y CB 0.066 38.529 38.460 0.004 0.000 1.078 94 Y HN 0.046 nan 8.280 nan 0.000 0.523 95 K N 0.959 121.505 120.400 0.243 0.000 2.466 95 K HA 0.060 4.380 4.320 0.000 0.000 0.278 95 K C 1.198 177.993 176.600 0.326 0.000 1.048 95 K CA 1.067 57.516 56.287 0.270 0.000 1.088 95 K CB -0.151 32.515 32.500 0.277 0.000 0.884 95 K HN 0.582 nan 8.250 nan 0.000 0.478 96 G N 2.611 111.519 108.800 0.179 0.000 2.166 96 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 96 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 96 G C 0.600 175.518 174.900 0.030 0.000 0.986 96 G CA 0.607 45.667 45.100 -0.066 0.000 0.683 96 G HN 0.762 nan 8.290 nan 0.000 0.527 97 V N -2.178 117.810 119.914 0.124 0.000 2.759 97 V HA 0.228 4.348 4.120 0.000 0.000 0.256 97 V C 2.001 178.120 176.094 0.041 0.000 1.080 97 V CA 2.076 64.434 62.300 0.096 0.000 1.101 97 V CB -0.296 31.591 31.823 0.106 0.000 0.698 97 V HN 0.445 nan 8.190 nan 0.000 0.477 98 L N 0.259 121.505 121.223 0.038 0.000 2.965 98 L HA 0.534 4.874 4.340 0.000 0.000 0.254 98 L C 2.387 179.279 176.870 0.036 0.000 1.220 98 L CA 0.349 55.191 54.840 0.003 0.000 1.023 98 L CB -0.191 41.855 42.059 -0.021 0.000 1.355 98 L HN 0.257 nan 8.230 nan 0.000 0.545 99 A N 0.615 123.423 122.820 -0.021 0.000 1.948 99 A HA -0.211 4.109 4.320 0.000 0.000 0.220 99 A C 1.988 179.509 177.584 -0.105 0.000 1.177 99 A CA 2.497 54.440 52.037 -0.158 0.000 0.636 99 A CB -0.506 18.216 19.000 -0.463 0.000 0.815 99 A HN 0.473 nan 8.150 nan 0.000 0.449 100 T N -4.790 109.723 114.554 -0.069 0.000 3.252 100 T HA 0.629 4.979 4.350 0.000 0.000 0.286 100 T C 1.108 175.789 174.700 -0.031 0.000 1.013 100 T CA 0.634 62.712 62.100 -0.038 0.000 0.914 100 T CB 0.474 69.317 68.868 -0.041 0.000 1.131 100 T HN 0.474 nan 8.240 nan 0.000 0.529 101 A N 0.481 123.260 122.820 -0.070 0.000 1.968 101 A HA 0.140 4.460 4.320 0.000 0.000 0.217 101 A C 1.728 179.180 177.584 -0.220 0.000 1.169 101 A CA 0.800 52.734 52.037 -0.171 0.000 0.638 101 A CB -0.785 18.061 19.000 -0.257 0.000 0.812 101 A HN 0.567 nan 8.150 nan 0.000 0.446 102 Y N 0.086 120.347 120.300 -0.064 0.000 2.263 102 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 102 Y C 2.156 178.021 175.900 -0.058 0.000 1.130 102 Y CA 1.131 59.194 58.100 -0.061 0.000 1.179 102 Y CB -0.394 38.011 38.460 -0.093 0.000 0.998 102 Y HN 0.162 nan 8.280 nan 0.000 0.532 103 L N -0.327 120.948 121.223 0.086 0.000 2.042 103 L HA -0.261 4.079 4.340 0.000 0.000 0.210 103 L C 1.855 178.714 176.870 -0.018 0.000 1.076 103 L CA 1.438 56.290 54.840 0.021 0.000 0.749 103 L CB -0.550 41.525 42.059 0.025 0.000 0.893 103 L HN 0.195 nan 8.230 nan 0.000 0.432 104 D N 0.214 120.599 120.400 -0.025 0.000 2.144 104 D HA -0.137 4.503 4.640 0.000 0.000 0.199 104 D C 2.142 178.412 176.300 -0.051 0.000 0.984 104 D CA 1.505 55.481 54.000 -0.039 0.000 0.834 104 D CB -0.362 40.410 40.800 -0.047 0.000 0.955 104 D HN 0.360 nan 8.370 nan 0.000 0.465 105 G N 0.703 109.471 108.800 -0.053 0.000 2.418 105 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 105 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 105 G C 1.869 176.723 174.900 -0.076 0.000 1.158 105 G CA 0.734 45.808 45.100 -0.044 0.000 0.771 105 G HN 0.241 nan 8.290 nan 0.000 0.545 106 V N 1.533 121.371 119.914 -0.126 0.000 2.343 106 V HA -0.122 3.998 4.120 0.000 0.000 0.247 106 V C 3.298 179.296 176.094 -0.160 0.000 1.051 106 V CA 1.961 64.101 62.300 -0.267 0.000 1.036 106 V CB -0.820 30.715 31.823 -0.481 0.000 0.654 106 V HN 0.460 nan 8.190 nan 0.000 0.451 107 A N -0.364 122.400 122.820 -0.093 0.000 2.067 107 A HA 0.052 4.372 4.320 0.000 0.000 0.219 107 A C 2.188 179.749 177.584 -0.039 0.000 1.158 107 A CA 1.732 53.740 52.037 -0.048 0.000 0.661 107 A CB -0.421 18.564 19.000 -0.025 0.000 0.801 107 A HN 0.585 nan 8.150 nan 0.000 0.452 108 A N -2.003 120.789 122.820 -0.046 0.000 2.267 108 A HA 0.434 4.754 4.320 0.000 0.000 0.213 108 A C 1.814 179.376 177.584 -0.037 0.000 1.192 108 A CA 1.104 53.120 52.037 -0.035 0.000 0.851 108 A CB -0.711 18.268 19.000 -0.035 0.000 0.881 108 A HN 1.760 nan 8.150 nan 0.000 0.494 109 G N -0.243 108.523 108.800 -0.056 0.000 2.187 109 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 109 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 109 G C 0.937 175.810 174.900 -0.044 0.000 1.000 109 G CA 1.639 46.706 45.100 -0.055 0.000 0.718 109 G HN 1.247 nan 8.290 nan 0.000 0.519 110 T N -3.484 111.047 114.554 -0.039 0.000 3.081 110 T HA 0.417 4.767 4.350 0.000 0.000 0.255 110 T C 0.777 175.475 174.700 -0.003 0.000 1.113 110 T CA 1.156 63.245 62.100 -0.019 0.000 1.082 110 T CB 0.456 69.313 68.868 -0.019 0.000 0.939 110 T HN 0.569 nan 8.240 nan 0.000 0.506 111 Q N 1.439 121.230 119.800 -0.015 0.000 2.389 111 Q HA 0.485 4.825 4.340 0.000 0.000 0.277 111 Q C -2.806 173.132 176.000 -0.102 0.000 1.082 111 Q CA -2.546 53.271 55.803 0.022 0.000 0.810 111 Q CB 2.709 31.555 28.738 0.179 0.000 1.374 111 Q HN 0.148 nan 8.270 nan 0.000 0.422 112 P HA 0.021 nan 4.420 nan 0.000 0.277 112 P C -1.079 176.005 177.300 -0.360 0.000 1.276 112 P CA -0.176 62.764 63.100 -0.265 0.000 0.788 112 P CB 0.535 32.034 31.700 -0.336 0.000 1.114 113 Y N -0.870 119.262 120.300 -0.281 0.000 2.425 113 Y HA 0.220 4.770 4.550 0.000 0.000 0.331 113 Y C 0.515 176.176 175.900 -0.400 0.000 1.157 113 Y CA 0.587 58.520 58.100 -0.278 0.000 1.372 113 Y CB -0.024 38.321 38.460 -0.193 0.000 1.253 113 Y HN 0.109 nan 8.280 nan 0.000 0.536 114 F N 3.032 122.915 119.950 -0.112 0.000 2.402 114 F HA 0.402 4.929 4.527 0.000 0.000 0.355 114 F C -0.939 174.785 175.800 -0.127 0.000 1.123 114 F CA -0.924 57.019 58.000 -0.096 0.000 1.021 114 F CB 0.683 39.563 39.000 -0.201 0.000 1.160 114 F HN 0.325 nan 8.300 nan 0.000 0.451 115 Y N 2.189 122.638 120.300 0.249 0.000 2.391 115 Y HA 0.426 4.976 4.550 -0.000 0.000 0.341 115 Y C -0.333 175.710 175.900 0.237 0.000 0.965 115 Y CA -1.167 57.099 58.100 0.276 0.000 1.067 115 Y CB 1.601 40.221 38.460 0.267 0.000 1.199 115 Y HN 0.445 nan 8.280 nan 0.000 0.450 116 N N 2.720 121.654 118.700 0.391 0.000 2.405 116 N HA 0.538 5.278 4.740 0.000 0.000 0.299 116 N C -1.767 173.847 175.510 0.173 0.000 1.075 116 N CA -0.669 52.455 53.050 0.124 0.000 0.884 116 N CB 2.181 40.657 38.487 -0.018 0.000 1.194 116 N HN 0.505 nan 8.380 nan 0.000 0.491 117 L N 1.904 123.101 121.223 -0.043 0.000 2.385 117 L HA 0.629 4.969 4.340 0.000 0.000 0.273 117 L C -1.759 175.076 176.870 -0.059 0.000 0.990 117 L CA -0.469 54.435 54.840 0.107 0.000 0.821 117 L CB 0.746 42.924 42.059 0.198 0.000 1.279 117 L HN 0.341 nan 8.230 nan 0.000 0.412 118 F N 4.881 124.869 119.950 0.063 0.000 2.449 118 F HA 0.628 5.155 4.527 -0.000 0.000 0.342 118 F C -0.275 175.479 175.800 -0.077 0.000 1.127 118 F CA -0.784 57.249 58.000 0.056 0.000 0.975 118 F CB 1.983 41.002 39.000 0.031 0.000 1.146 118 F HN 0.099 nan 8.300 nan 0.000 0.444 119 V N 4.175 124.062 119.914 -0.045 0.000 2.349 119 V HA 0.519 4.639 4.120 0.000 0.000 0.284 119 V C -0.366 175.505 176.094 -0.372 0.000 1.014 119 V CA -0.867 61.273 62.300 -0.268 0.000 0.826 119 V CB 1.229 32.770 31.823 -0.470 0.000 1.009 119 V HN 0.506 nan 8.190 nan 0.000 0.431 120 R N 3.710 123.896 120.500 -0.524 0.000 2.312 120 R HA 0.746 5.086 4.340 0.000 0.000 0.311 120 R C -1.034 174.810 176.300 -0.762 0.000 1.004 120 R CA -0.162 55.672 56.100 -0.442 0.000 0.902 120 R CB 0.772 30.866 30.300 -0.344 0.000 1.073 120 R HN 0.518 nan 8.270 nan 0.000 0.457 121 F N -0.275 119.584 119.950 -0.153 0.000 2.579 121 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 121 F C 1.221 176.979 175.800 -0.069 0.000 1.058 121 F CA -0.948 56.990 58.000 -0.103 0.000 0.944 121 F CB 1.764 40.734 39.000 -0.051 0.000 1.245 121 F HN 0.579 nan 8.300 nan 0.000 0.477 122 A N 0.500 123.415 122.820 0.159 0.000 1.972 122 A HA 0.050 4.370 4.320 0.000 0.000 0.219 122 A C -0.144 177.486 177.584 0.076 0.000 1.169 122 A CA 2.123 54.206 52.037 0.078 0.000 0.635 122 A CB -0.926 18.116 19.000 0.070 0.000 0.810 122 A HN 0.853 nan 8.150 nan 0.000 0.446 123 D N -6.206 114.251 120.400 0.095 0.000 2.725 123 D HA 0.395 5.035 4.640 0.000 0.000 0.292 123 D C 0.788 177.111 176.300 0.039 0.000 1.288 123 D CA -0.015 54.019 54.000 0.056 0.000 0.784 123 D CB 0.249 41.072 40.800 0.039 0.000 1.308 123 D HN -0.015 nan 8.370 nan 0.000 0.429 124 G N -1.108 107.702 108.800 0.017 0.000 2.432 124 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 124 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 124 G C 1.641 176.520 174.900 -0.035 0.000 1.135 124 G CA 1.845 46.941 45.100 -0.007 0.000 0.767 124 G HN 0.722 nan 8.290 nan 0.000 0.550 125 R N 0.642 121.131 120.500 -0.019 0.000 2.066 125 R HA 0.335 4.675 4.340 0.000 0.000 0.232 125 R C 2.908 179.173 176.300 -0.059 0.000 1.131 125 R CA 2.024 58.108 56.100 -0.027 0.000 0.955 125 R CB -1.366 28.931 30.300 -0.005 0.000 0.851 125 R HN 0.583 nan 8.270 nan 0.000 0.432 126 A N 0.931 123.727 122.820 -0.041 0.000 1.883 126 A HA 0.134 4.454 4.320 0.000 0.000 0.217 126 A C 2.830 180.190 177.584 -0.374 0.000 1.186 126 A CA 2.375 54.375 52.037 -0.062 0.000 0.624 126 A CB -0.972 18.095 19.000 0.112 0.000 0.822 126 A HN 1.014 nan 8.150 nan 0.000 0.444 127 A N -0.392 122.154 122.820 -0.458 0.000 1.877 127 A HA -0.147 4.173 4.320 0.000 0.000 0.216 127 A C 2.185 179.477 177.584 -0.487 0.000 1.186 127 A CA 2.172 53.721 52.037 -0.813 0.000 0.620 127 A CB -0.472 18.314 19.000 -0.357 0.000 0.822 127 A HN 0.472 nan 8.150 nan 0.000 0.443 128 R N 0.259 120.617 120.500 -0.236 0.000 2.105 128 R HA -0.049 4.291 4.340 0.000 0.000 0.239 128 R C 1.970 178.201 176.300 -0.116 0.000 1.135 128 R CA 1.950 57.975 56.100 -0.125 0.000 0.967 128 R CB -0.780 29.482 30.300 -0.063 0.000 0.861 128 R HN 0.400 nan 8.270 nan 0.000 0.442 129 A N -0.328 122.413 122.820 -0.133 0.000 2.119 129 A HA 0.182 4.502 4.320 0.000 0.000 0.216 129 A C 2.167 179.705 177.584 -0.078 0.000 1.152 129 A CA 1.083 53.072 52.037 -0.080 0.000 0.708 129 A CB -0.563 18.408 19.000 -0.049 0.000 0.805 129 A HN 0.442 nan 8.150 nan 0.000 0.460 130 A N -0.975 121.745 122.820 -0.167 0.000 2.066 130 A HA 0.339 4.660 4.320 0.000 0.000 0.218 130 A C 1.914 179.513 177.584 0.025 0.000 1.157 130 A CA 1.286 53.273 52.037 -0.085 0.000 0.670 130 A CB -1.072 17.755 19.000 -0.288 0.000 0.804 130 A HN 1.830 nan 8.150 nan 0.000 0.453 131 G N -1.627 107.177 108.800 0.008 0.000 2.273 131 G HA2 -0.337 3.623 3.960 0.000 0.000 0.280 131 G HA3 -0.337 3.623 3.960 0.000 0.000 0.280 131 G C 0.424 175.382 174.900 0.097 0.000 1.047 131 G CA 0.565 45.693 45.100 0.048 0.000 0.869 131 G HN 0.730 nan 8.290 nan 0.000 0.502 132 F N 0.867 120.788 119.950 -0.048 0.000 2.134 132 F HA -0.022 4.505 4.527 0.000 0.000 0.299 132 F C 2.357 178.159 175.800 0.003 0.000 1.097 132 F CA 2.225 60.195 58.000 -0.050 0.000 1.264 132 F CB -0.066 38.824 39.000 -0.183 0.000 1.001 132 F HN 0.396 nan 8.300 nan 0.000 0.479 133 E N 0.805 121.008 120.200 0.006 0.000 2.097 133 E HA -0.222 4.128 4.350 0.000 0.000 0.196 133 E C 2.135 178.772 176.600 0.061 0.000 1.000 133 E CA 1.768 58.218 56.400 0.083 0.000 0.804 133 E CB -0.721 29.109 29.700 0.217 0.000 0.740 133 E HN 0.384 nan 8.360 nan 0.000 0.454 134 A N 0.616 123.459 122.820 0.037 0.000 1.883 134 A HA -0.149 4.171 4.320 0.000 0.000 0.217 134 A C 2.415 180.000 177.584 0.002 0.000 1.186 134 A CA 1.667 53.721 52.037 0.029 0.000 0.624 134 A CB -0.920 18.094 19.000 0.024 0.000 0.822 134 A HN 0.366 nan 8.150 nan 0.000 0.444 135 L N -2.207 119.002 121.223 -0.022 0.000 2.042 135 L HA -0.186 4.154 4.340 0.000 0.000 0.210 135 L C 2.494 179.351 176.870 -0.021 0.000 1.076 135 L CA 1.764 56.623 54.840 0.032 0.000 0.749 135 L CB -0.486 41.578 42.059 0.007 0.000 0.893 135 L HN 0.536 nan 8.230 nan 0.000 0.432 136 F N 0.975 120.702 119.950 -0.372 0.000 2.146 136 F HA -0.228 4.299 4.527 0.000 0.000 0.298 136 F C 2.540 178.312 175.800 -0.046 0.000 1.096 136 F CA 1.746 59.565 58.000 -0.301 0.000 1.275 136 F CB 0.016 38.746 39.000 -0.449 0.000 1.008 136 F HN 0.007 nan 8.300 nan 0.000 0.480 137 E N -0.204 120.110 120.200 0.190 0.000 2.110 137 E HA -0.140 4.210 4.350 0.000 0.000 0.193 137 E C 2.030 178.625 176.600 -0.009 0.000 0.988 137 E CA 2.071 58.580 56.400 0.182 0.000 0.804 137 E CB -0.555 29.254 29.700 0.182 0.000 0.745 137 E HN 0.365 nan 8.360 nan 0.000 0.458 138 T N -0.424 114.058 114.554 -0.120 0.000 2.851 138 T HA -0.025 4.325 4.350 0.000 0.000 0.262 138 T C 1.287 175.763 174.700 -0.374 0.000 1.043 138 T CA 1.232 63.151 62.100 -0.302 0.000 1.140 138 T CB -0.195 68.363 68.868 -0.518 0.000 0.872 138 T HN 0.290 nan 8.240 nan 0.000 0.446 139 H N -0.595 118.393 119.070 -0.137 0.000 2.506 139 H HA 0.369 4.925 4.556 0.000 0.000 0.289 139 H C 1.997 177.197 175.328 -0.214 0.000 1.009 139 H CA 0.625 56.576 56.048 -0.162 0.000 1.303 139 H CB 0.521 30.184 29.762 -0.166 0.000 1.453 139 H HN 0.308 nan 8.280 nan 0.000 0.526 140 I N -0.689 119.746 120.570 -0.226 0.000 2.899 140 I HA -0.080 4.090 4.170 0.000 0.000 0.257 140 I C 2.417 178.343 176.117 -0.318 0.000 1.115 140 I CA 0.237 61.325 61.300 -0.354 0.000 1.451 140 I CB -0.252 37.351 38.000 -0.662 0.000 1.251 140 I HN 0.156 nan 8.210 nan 0.000 0.456 141 H N 2.328 121.031 119.070 -0.611 0.000 2.357 141 H HA -0.172 4.384 4.556 0.000 0.000 0.296 141 H C -0.771 174.527 175.328 -0.050 0.000 1.108 141 H CA 1.815 57.696 56.048 -0.280 0.000 1.273 141 H CB -0.532 29.188 29.762 -0.070 0.000 1.367 141 H HN 0.152 nan 8.280 nan 0.000 0.498 142 P HA -0.096 nan 4.420 nan 0.000 0.226 142 P C 0.886 178.185 177.300 -0.002 0.000 1.153 142 P CA 1.042 64.140 63.100 -0.005 0.000 0.777 142 P CB 0.017 31.661 31.700 -0.093 0.000 0.794 143 L N -1.681 119.518 121.223 -0.041 0.000 2.558 143 L HA 0.088 4.428 4.340 0.000 0.000 0.225 143 L C 1.081 177.917 176.870 -0.056 0.000 1.128 143 L CA 0.183 54.916 54.840 -0.177 0.000 0.868 143 L CB -0.371 41.671 42.059 -0.028 0.000 1.006 143 L HN -0.070 nan 8.230 nan 0.000 0.454 144 L N 0.333 121.585 121.223 0.048 0.000 2.934 144 L HA 0.201 4.541 4.340 0.000 0.000 0.233 144 L C -0.589 176.145 176.870 -0.226 0.000 1.358 144 L CA -0.150 54.671 54.840 -0.033 0.000 1.233 144 L CB -0.881 41.180 42.059 0.004 0.000 1.594 144 L HN 0.215 nan 8.230 nan 0.000 0.439 145 H N -0.604 118.497 119.070 0.051 0.000 2.690 145 H HA 0.670 5.226 4.556 0.000 0.000 0.368 145 H C 0.074 175.485 175.328 0.139 0.000 1.150 145 H CA -0.416 55.680 56.048 0.081 0.000 1.174 145 H CB 1.631 31.426 29.762 0.056 0.000 1.684 145 H HN 0.275 nan 8.280 nan 0.000 0.538 154 G N 0.470 109.321 108.800 0.085 0.000 2.531 154 G HA2 0.590 4.550 3.960 0.000 0.000 0.281 154 G HA3 0.590 4.550 3.960 0.000 0.000 0.281 154 G C -2.322 172.662 174.900 0.139 0.000 1.382 154 G CA -0.015 45.141 45.100 0.093 0.000 1.045 154 G HN 0.471 nan 8.290 nan 0.000 0.533 155 P HA 0.075 nan 4.420 nan 0.000 0.267 155 P C -0.274 177.105 177.300 0.133 0.000 1.200 155 P CA 0.047 63.215 63.100 0.113 0.000 0.772 155 P CB 0.721 32.462 31.700 0.068 0.000 0.855 156 E N 2.224 122.491 120.200 0.111 0.000 2.344 156 E HA 0.122 4.472 4.350 0.000 0.000 0.270 156 E C -0.543 176.014 176.600 -0.071 0.000 1.021 156 E CA -0.407 55.928 56.400 -0.108 0.000 0.887 156 E CB 0.143 29.776 29.700 -0.111 0.000 0.997 156 E HN 0.372 nan 8.360 nan 0.000 0.429 157 L N 6.595 127.751 121.223 -0.110 0.000 2.295 157 L HA 0.229 4.569 4.340 0.000 0.000 0.288 157 L C 0.016 176.872 176.870 -0.022 0.000 1.079 157 L CA -0.442 54.374 54.840 -0.040 0.000 0.830 157 L CB 0.195 42.231 42.059 -0.037 0.000 1.200 157 L HN 0.477 nan 8.230 nan 0.000 0.438 158 L N 3.297 124.525 121.223 0.007 0.000 2.416 158 L HA 0.354 4.694 4.340 0.000 0.000 0.272 158 L C 0.729 177.624 176.870 0.041 0.000 1.161 158 L CA -0.101 54.750 54.840 0.019 0.000 0.845 158 L CB 0.800 42.871 42.059 0.021 0.000 1.119 158 L HN 0.650 nan 8.230 nan 0.000 0.464 159 A N 3.299 126.138 122.820 0.031 0.000 2.303 159 A HA 0.372 4.692 4.320 0.000 0.000 0.317 159 A C -1.007 176.592 177.584 0.026 0.000 1.149 159 A CA -0.427 51.649 52.037 0.065 0.000 0.822 159 A CB 0.582 19.646 19.000 0.106 0.000 1.131 159 A HN 0.599 nan 8.150 nan 0.000 0.493 160 Y N 1.789 122.066 120.300 -0.040 0.000 2.377 160 Y HA 0.486 5.036 4.550 -0.000 0.000 0.330 160 Y C 0.351 176.176 175.900 -0.125 0.000 1.108 160 Y CA 0.443 58.507 58.100 -0.059 0.000 1.308 160 Y CB 0.496 38.968 38.460 0.021 0.000 1.216 160 Y HN 0.662 nan 8.280 nan 0.000 0.518 161 R N 4.425 124.476 120.500 -0.749 0.000 2.621 161 R HA 0.867 5.207 4.340 0.000 0.000 0.292 161 R C -1.317 174.544 176.300 -0.732 0.000 0.969 161 R CA -0.865 54.775 56.100 -0.766 0.000 0.887 161 R CB 1.882 31.411 30.300 -1.285 0.000 1.180 161 R HN 0.736 nan 8.270 nan 0.000 0.450 162 A N 1.798 124.504 122.820 -0.189 0.000 2.566 162 A HA 0.710 5.030 4.320 0.000 0.000 0.292 162 A C -1.341 176.421 177.584 0.297 0.000 1.112 162 A CA -0.679 51.356 52.037 -0.003 0.000 0.707 162 A CB 1.867 20.933 19.000 0.111 0.000 1.302 162 A HN 0.369 nan 8.150 nan 0.000 0.409 163 V N 1.340 121.377 119.914 0.205 0.000 2.417 163 V HA 0.512 4.632 4.120 0.000 0.000 0.291 163 V C -0.575 175.545 176.094 0.045 0.000 1.024 163 V CA -0.214 62.194 62.300 0.179 0.000 0.861 163 V CB 1.070 32.994 31.823 0.170 0.000 0.985 163 V HN 0.674 nan 8.190 nan 0.000 0.436 164 L N 4.878 126.120 121.223 0.031 0.000 2.362 164 L HA 0.608 4.948 4.340 0.000 0.000 0.271 164 L C -0.381 176.482 176.870 -0.013 0.000 1.002 164 L CA -0.639 54.180 54.840 -0.035 0.000 0.818 164 L CB 2.196 44.206 42.059 -0.082 0.000 1.298 164 L HN 0.578 nan 8.230 nan 0.000 0.420 165 Q N 1.064 120.846 119.800 -0.029 0.000 2.245 165 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 165 Q C -0.758 175.262 176.000 0.033 0.000 0.942 165 Q CA -0.597 55.208 55.803 0.004 0.000 0.896 165 Q CB 2.210 30.945 28.738 -0.006 0.000 1.272 165 Q HN 0.506 nan 8.270 nan 0.000 0.442 166 S N 1.818 117.547 115.700 0.049 0.000 2.411 166 S HA 0.067 4.537 4.470 0.000 0.000 0.304 166 S C 1.137 175.765 174.600 0.047 0.000 1.098 166 S CA -0.414 57.823 58.200 0.062 0.000 1.068 166 S CB 0.611 63.856 63.200 0.075 0.000 1.032 166 S HN 0.465 nan 8.310 nan 0.000 0.511 167 V N 3.580 123.531 119.914 0.062 0.000 2.358 167 V HA 0.028 4.148 4.120 0.000 0.000 0.246 167 V C 0.896 176.996 176.094 0.009 0.000 1.047 167 V CA 1.033 63.367 62.300 0.056 0.000 1.035 167 V CB -0.242 31.645 31.823 0.107 0.000 0.658 167 V HN 0.622 nan 8.190 nan 0.000 0.452 168 V N -2.005 117.897 119.914 -0.021 0.000 3.177 168 V HA 0.802 4.922 4.120 0.000 0.000 0.287 168 V C -1.582 174.429 176.094 -0.139 0.000 1.465 168 V CA 0.070 62.327 62.300 -0.073 0.000 1.020 168 V CB 1.969 33.745 31.823 -0.080 0.000 1.152 168 V HN 0.422 nan 8.190 nan 0.000 0.448 169 A N 2.776 125.454 122.820 -0.237 0.000 2.593 169 A HA 1.092 5.412 4.320 0.000 0.000 0.290 169 A C -0.233 177.113 177.584 -0.396 0.000 1.126 169 A CA -0.174 51.573 52.037 -0.483 0.000 0.695 169 A CB 1.862 20.187 19.000 -1.125 0.000 1.290 169 A HN 2.401 nan 8.150 nan 0.000 0.414 170 G N -0.507 108.056 108.800 -0.396 0.000 2.547 170 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 170 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 170 G C -1.700 173.230 174.900 0.051 0.000 1.471 170 G CA 0.255 45.228 45.100 -0.212 0.000 0.798 170 G HN 1.266 nan 8.290 nan 0.000 0.504 171 D N -1.674 118.756 120.400 0.049 0.000 3.076 171 D HA 0.333 4.973 4.640 0.000 0.000 0.301 171 D C 0.959 177.185 176.300 -0.124 0.000 1.260 171 D CA -0.826 53.206 54.000 0.053 0.000 1.027 171 D CB 0.613 41.543 40.800 0.217 0.000 1.370 171 D HN 0.315 nan 8.370 nan 0.000 0.602 172 R N -1.280 119.046 120.500 -0.290 0.000 2.307 172 R HA 0.084 4.424 4.340 0.000 0.000 0.199 172 R C 0.747 176.794 176.300 -0.421 0.000 1.000 172 R CA 0.776 56.624 56.100 -0.420 0.000 1.023 172 R CB -0.144 29.791 30.300 -0.608 0.000 0.908 172 R HN 0.442 nan 8.270 nan 0.000 0.473 173 H N -1.887 117.181 119.070 -0.004 0.000 3.058 173 H HA 0.448 5.004 4.556 0.000 0.000 0.258 173 H C 0.212 175.503 175.328 -0.062 0.000 1.015 173 H CA 0.481 56.524 56.048 -0.010 0.000 1.210 173 H CB 1.161 30.941 29.762 0.029 0.000 1.481 173 H HN 0.141 nan 8.280 nan 0.000 0.492 174 A N 0.746 123.522 122.820 -0.074 0.000 2.586 174 A HA 0.567 4.887 4.320 0.000 0.000 0.291 174 A C -1.530 175.674 177.584 -0.634 0.000 1.062 174 A CA -0.618 51.240 52.037 -0.299 0.000 0.666 174 A CB 0.898 19.735 19.000 -0.273 0.000 1.281 174 A HN 0.067 nan 8.150 nan 0.000 0.421 175 I N 0.867 121.064 120.570 -0.622 0.000 2.404 175 I HA 0.435 4.605 4.170 0.000 0.000 0.293 175 I C -1.446 174.272 176.117 -0.665 0.000 0.992 175 I CA -0.538 60.397 61.300 -0.609 0.000 1.149 175 I CB 1.654 39.476 38.000 -0.296 0.000 1.315 175 I HN 0.596 nan 8.210 nan 0.000 0.446 176 Y N 5.631 125.843 120.300 -0.146 0.000 2.342 176 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 176 Y C 0.873 176.696 175.900 -0.128 0.000 0.965 176 Y CA -0.788 57.233 58.100 -0.131 0.000 1.159 176 Y CB 1.061 39.411 38.460 -0.182 0.000 1.157 176 Y HN 0.451 nan 8.280 nan 0.000 0.486 177 R N 1.599 122.124 120.500 0.041 0.000 2.310 177 R HA 0.224 4.564 4.340 0.000 0.000 0.199 177 R C 1.004 177.315 176.300 0.018 0.000 0.891 177 R CA 0.194 56.294 56.100 0.001 0.000 1.060 177 R CB 0.508 30.794 30.300 -0.024 0.000 1.188 177 R HN 0.754 nan 8.270 nan 0.000 0.607 178 G N 0.185 109.007 108.800 0.037 0.000 2.539 178 G HA2 0.330 4.290 3.960 0.000 0.000 0.258 178 G HA3 0.330 4.290 3.960 0.000 0.000 0.258 178 G C 0.932 175.851 174.900 0.032 0.000 1.202 178 G CA 0.130 45.248 45.100 0.031 0.000 0.851 178 G HN 0.177 nan 8.290 nan 0.000 0.556 179 A N 0.423 123.258 122.820 0.025 0.000 1.892 179 A HA -0.119 4.201 4.320 0.000 0.000 0.218 179 A C 2.162 179.760 177.584 0.023 0.000 1.188 179 A CA 2.350 54.402 52.037 0.024 0.000 0.631 179 A CB -0.476 18.537 19.000 0.022 0.000 0.822 179 A HN 0.649 nan 8.150 nan 0.000 0.447 180 E N 0.063 120.276 120.200 0.022 0.000 2.072 180 E HA -0.127 4.223 4.350 0.000 0.000 0.190 180 E C 1.922 178.529 176.600 0.011 0.000 0.982 180 E CA 1.542 57.951 56.400 0.016 0.000 0.803 180 E CB -0.315 29.394 29.700 0.015 0.000 0.755 180 E HN 0.705 nan 8.360 nan 0.000 0.453 181 E N -0.190 120.027 120.200 0.029 0.000 2.085 181 E HA -0.177 4.173 4.350 0.000 0.000 0.194 181 E C 2.161 178.747 176.600 -0.023 0.000 0.994 181 E CA 1.301 57.721 56.400 0.033 0.000 0.801 181 E CB -0.159 29.627 29.700 0.145 0.000 0.743 181 E HN 0.366 nan 8.360 nan 0.000 0.453 182 I N 0.449 121.033 120.570 0.022 0.000 2.286 182 I HA -0.224 3.946 4.170 0.000 0.000 0.245 182 I C 2.522 178.679 176.117 0.067 0.000 1.104 182 I CA 0.789 62.108 61.300 0.031 0.000 1.397 182 I CB -0.174 37.840 38.000 0.024 0.000 1.072 182 I HN 0.000 nan 8.210 nan 0.000 0.417 183 R N 0.168 120.684 120.500 0.027 0.000 2.096 183 R HA -0.219 4.121 4.340 0.000 0.000 0.240 183 R C 2.580 178.865 176.300 -0.024 0.000 1.139 183 R CA 2.013 58.115 56.100 0.004 0.000 0.952 183 R CB -0.520 29.777 30.300 -0.005 0.000 0.854 183 R HN 0.269 nan 8.270 nan 0.000 0.436 184 S N 0.133 115.808 115.700 -0.042 0.000 2.368 184 S HA -0.186 4.284 4.470 0.000 0.000 0.225 184 S C 1.719 176.249 174.600 -0.116 0.000 1.030 184 S CA 1.287 59.437 58.200 -0.082 0.000 0.999 184 S CB -0.339 62.805 63.200 -0.094 0.000 0.844 184 S HN 0.389 nan 8.310 nan 0.000 0.459 185 F N 2.190 121.941 119.950 -0.332 0.000 2.091 185 F HA -0.105 4.422 4.527 0.000 0.000 0.299 185 F C 1.756 177.438 175.800 -0.197 0.000 1.103 185 F CA 1.777 59.565 58.000 -0.354 0.000 1.228 185 F CB -0.403 38.338 39.000 -0.431 0.000 0.984 185 F HN 0.206 nan 8.300 nan 0.000 0.477 186 L N 0.015 121.194 121.223 -0.073 0.000 2.275 186 L HA -0.129 4.211 4.340 0.000 0.000 0.215 186 L C 2.408 179.134 176.870 -0.240 0.000 1.119 186 L CA 0.953 55.685 54.840 -0.179 0.000 0.790 186 L CB -0.596 41.440 42.059 -0.039 0.000 0.919 186 L HN 0.129 nan 8.230 nan 0.000 0.443 187 R N 0.652 121.033 120.500 -0.197 0.000 2.236 187 R HA -0.016 4.324 4.340 0.000 0.000 0.208 187 R C 0.804 176.996 176.300 -0.179 0.000 1.036 187 R CA 0.453 56.449 56.100 -0.175 0.000 1.001 187 R CB 0.051 30.279 30.300 -0.119 0.000 0.896 187 R HN 0.404 nan 8.270 nan 0.000 0.464 188 R N 0.687 121.047 120.500 -0.233 0.000 2.983 188 R HA 0.336 4.676 4.340 0.000 0.000 0.300 188 R C -2.748 173.378 176.300 -0.290 0.000 1.367 188 R CA -1.674 54.298 56.100 -0.213 0.000 1.564 188 R CB 0.319 30.518 30.300 -0.167 0.000 1.314 188 R HN -0.151 nan 8.270 nan 0.000 0.622 189 P HA -0.053 nan 4.420 nan 0.000 0.268 189 P C 1.240 178.411 177.300 -0.216 0.000 1.205 189 P CA -0.339 62.571 63.100 -0.316 0.000 0.771 189 P CB 1.235 32.787 31.700 -0.246 0.000 0.858 190 V N 0.143 119.928 119.914 -0.214 0.000 3.129 190 V HA -0.050 4.070 4.120 0.000 0.000 0.259 190 V C 1.064 177.108 176.094 -0.082 0.000 1.116 190 V CA 0.950 63.173 62.300 -0.128 0.000 1.127 190 V CB -1.148 30.604 31.823 -0.118 0.000 0.742 190 V HN 0.564 nan 8.190 nan 0.000 0.474 191 E N 1.998 122.146 120.200 -0.087 0.000 2.452 191 E HA 0.182 4.532 4.350 0.000 0.000 0.293 191 E C -0.030 176.565 176.600 -0.007 0.000 1.535 191 E CA -0.438 55.942 56.400 -0.033 0.000 1.816 191 E CB -0.464 29.220 29.700 -0.027 0.000 1.494 191 E HN 0.631 nan 8.360 nan 0.000 0.464 192 L N 1.556 122.772 121.223 -0.010 0.000 2.513 192 L HA 0.035 4.375 4.340 0.000 0.000 0.272 192 L C -1.282 175.607 176.870 0.032 0.000 1.187 192 L CA -1.301 53.542 54.840 0.006 0.000 0.895 192 L CB 0.167 42.226 42.059 -0.001 0.000 1.147 192 L HN -0.036 nan 8.230 nan 0.000 0.483 193 P HA -0.245 nan 4.420 nan 0.000 0.216 193 P C 1.266 178.603 177.300 0.062 0.000 1.154 193 P CA 1.426 64.567 63.100 0.069 0.000 0.865 193 P CB 0.112 31.857 31.700 0.075 0.000 0.789 194 E N -0.087 120.142 120.200 0.047 0.000 2.333 194 E HA -0.169 4.181 4.350 0.000 0.000 0.198 194 E C 1.713 178.339 176.600 0.043 0.000 1.007 194 E CA 0.762 57.189 56.400 0.044 0.000 0.845 194 E CB -0.538 29.183 29.700 0.034 0.000 0.766 194 E HN 0.220 nan 8.360 nan 0.000 0.507 195 R N 0.717 121.241 120.500 0.040 0.000 2.307 195 R HA 0.023 4.363 4.340 0.000 0.000 0.199 195 R C -0.015 176.317 176.300 0.052 0.000 1.000 195 R CA 0.687 56.811 56.100 0.040 0.000 1.023 195 R CB -0.137 30.181 30.300 0.030 0.000 0.908 195 R HN 0.252 nan 8.270 nan 0.000 0.473 196 E N 1.021 121.258 120.200 0.062 0.000 2.360 196 E HA -0.193 4.157 4.350 0.000 0.000 0.238 196 E C -0.220 176.426 176.600 0.077 0.000 1.186 196 E CA 0.844 57.287 56.400 0.071 0.000 0.719 196 E CB -1.613 28.126 29.700 0.064 0.000 1.236 196 E HN 0.496 nan 8.360 nan 0.000 0.386 197 T N -2.903 111.700 114.554 0.081 0.000 2.856 197 T HA 0.354 4.704 4.350 0.000 0.000 0.306 197 T C 0.450 175.227 174.700 0.128 0.000 1.062 197 T CA -0.675 61.486 62.100 0.101 0.000 1.083 197 T CB 1.616 70.532 68.868 0.082 0.000 0.984 197 T HN 0.051 nan 8.240 nan 0.000 0.542 198 V N 2.729 122.744 119.914 0.167 0.000 2.357 198 V HA 0.371 4.491 4.120 0.000 0.000 0.284 198 V C 0.583 176.863 176.094 0.311 0.000 1.018 198 V CA -0.812 61.608 62.300 0.200 0.000 0.841 198 V CB 1.325 33.201 31.823 0.088 0.000 0.991 198 V HN 1.138 nan 8.190 nan 0.000 0.437 199 T N 4.909 119.668 114.554 0.341 0.000 2.889 199 T HA 0.543 4.893 4.350 0.000 0.000 0.291 199 T C -0.068 174.936 174.700 0.506 0.000 0.995 199 T CA -0.287 62.043 62.100 0.384 0.000 1.092 199 T CB 1.485 70.564 68.868 0.351 0.000 0.954 199 T HN 0.681 nan 8.240 nan 0.000 0.506 200 V N 0.769 120.939 119.914 0.428 0.000 2.628 200 V HA 0.691 4.811 4.120 0.000 0.000 0.306 200 V C -0.552 175.785 176.094 0.405 0.000 1.045 200 V CA -0.961 61.530 62.300 0.319 0.000 0.905 200 V CB 1.858 33.684 31.823 0.005 0.000 0.997 200 V HN 0.873 nan 8.190 nan 0.000 0.436 201 E N 2.734 123.195 120.200 0.436 0.000 2.267 201 E HA 0.308 4.658 4.350 0.000 0.000 0.248 201 E C -1.196 175.560 176.600 0.260 0.000 0.899 201 E CA -0.514 56.074 56.400 0.313 0.000 0.764 201 E CB 1.459 31.325 29.700 0.277 0.000 1.227 201 E HN 0.746 nan 8.360 nan 0.000 0.421 202 N N 2.540 121.354 118.700 0.191 0.000 2.415 202 N HA 0.069 4.809 4.740 0.000 0.000 0.246 202 N C -1.336 174.263 175.510 0.148 0.000 1.078 202 N CA -0.166 53.011 53.050 0.212 0.000 0.942 202 N CB 0.215 38.850 38.487 0.247 0.000 1.140 202 N HN 0.377 nan 8.380 nan 0.000 0.501 203 H N 1.322 120.452 119.070 0.100 0.000 2.517 203 H HA 0.449 5.005 4.556 0.000 0.000 0.317 203 H C 0.336 175.702 175.328 0.063 0.000 1.080 203 H CA -0.522 55.567 56.048 0.069 0.000 1.301 203 H CB 0.860 30.628 29.762 0.010 0.000 1.425 203 H HN 0.296 nan 8.280 nan 0.000 0.471 207 P HA 0.220 nan 4.420 nan 0.000 0.265 207 P C 0.588 177.922 177.300 0.056 0.000 1.193 207 P CA 0.415 63.503 63.100 -0.020 0.000 0.765 207 P CB 0.848 32.534 31.700 -0.024 0.000 0.823 208 E N 3.644 123.889 120.200 0.075 0.000 2.118 208 E HA -0.258 4.092 4.350 0.000 0.000 0.195 208 E C 1.160 177.918 176.600 0.264 0.000 0.992 208 E CA 1.946 58.445 56.400 0.165 0.000 0.804 208 E CB -0.553 29.195 29.700 0.080 0.000 0.741 208 E HN 0.491 nan 8.360 nan 0.000 0.458 209 D N -0.820 119.658 120.400 0.130 0.000 2.363 209 D HA -0.122 4.518 4.640 0.000 0.000 0.220 209 D C 0.987 177.325 176.300 0.063 0.000 0.994 209 D CA 0.536 54.590 54.000 0.089 0.000 0.890 209 D CB 0.090 40.920 40.800 0.050 0.000 0.906 209 D HN 0.110 nan 8.370 nan 0.000 0.530 210 K N 0.318 120.766 120.400 0.080 0.000 2.360 210 K HA -0.001 4.319 4.320 0.000 0.000 0.196 210 K C 2.015 178.678 176.600 0.106 0.000 1.049 210 K CA 0.110 56.433 56.287 0.059 0.000 1.049 210 K CB -0.262 32.251 32.500 0.020 0.000 0.881 210 K HN 0.482 nan 8.250 nan 0.000 0.542 211 H N 0.567 119.710 119.070 0.122 0.000 2.387 211 H HA 0.046 4.602 4.556 0.000 0.000 0.299 211 H C 1.561 177.063 175.328 0.290 0.000 1.090 211 H CA 1.462 57.659 56.048 0.249 0.000 1.332 211 H CB -0.007 29.942 29.762 0.313 0.000 1.386 211 H HN 0.011 nan 8.280 nan 0.000 0.516 212 A N 1.873 124.373 122.820 -0.534 0.000 1.877 212 A HA 0.015 4.335 4.320 0.000 0.000 0.216 212 A C 2.788 180.339 177.584 -0.055 0.000 1.186 212 A CA 1.999 53.853 52.037 -0.306 0.000 0.620 212 A CB -1.114 17.704 19.000 -0.303 0.000 0.822 212 A HN 0.634 nan 8.150 nan 0.000 0.443 213 A N -2.167 120.645 122.820 -0.014 0.000 2.015 213 A HA -0.091 4.229 4.320 0.000 0.000 0.219 213 A C 1.914 179.548 177.584 0.084 0.000 1.163 213 A CA 1.391 53.445 52.037 0.028 0.000 0.646 213 A CB -0.709 18.310 19.000 0.031 0.000 0.806 213 A HN 0.851 nan 8.150 nan 0.000 0.448 214 W N 0.938 122.198 121.300 -0.068 0.000 2.453 214 W HA -0.033 4.627 4.660 0.000 0.000 0.289 214 W C 1.810 178.269 176.519 -0.101 0.000 1.215 214 W CA 1.435 58.733 57.345 -0.080 0.000 1.297 214 W CB -0.025 29.387 29.460 -0.080 0.000 1.113 214 W HN 0.454 nan 8.180 nan 0.000 0.551 215 E N 0.085 120.242 120.200 -0.073 0.000 2.097 215 E HA -0.249 4.101 4.350 0.000 0.000 0.196 215 E C -0.381 176.027 176.600 -0.320 0.000 1.000 215 E CA 1.831 58.077 56.400 -0.258 0.000 0.804 215 E CB -1.467 28.240 29.700 0.011 0.000 0.740 215 E HN 0.251 nan 8.360 nan 0.000 0.454 216 P HA -0.141 nan 4.420 nan 0.000 0.220 216 P C 0.997 178.149 177.300 -0.246 0.000 1.148 216 P CA 1.229 64.217 63.100 -0.186 0.000 0.803 216 P CB 0.042 31.673 31.700 -0.116 0.000 0.782 217 Q N -0.759 118.841 119.800 -0.333 0.000 2.079 217 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 217 Q C 2.005 177.737 176.000 -0.447 0.000 0.974 217 Q CA 1.164 56.755 55.803 -0.353 0.000 0.840 217 Q CB -0.636 27.896 28.738 -0.343 0.000 0.898 217 Q HN 0.106 nan 8.270 nan 0.000 0.430 218 V N 1.063 120.560 119.914 -0.695 0.000 2.594 218 V HA -0.262 3.858 4.120 0.000 0.000 0.253 218 V C 2.202 178.085 176.094 -0.351 0.000 1.069 218 V CA 1.670 63.588 62.300 -0.637 0.000 1.082 218 V CB -0.932 30.348 31.823 -0.904 0.000 0.680 218 V HN 0.366 nan 8.190 nan 0.000 0.469 219 A N -0.132 122.512 122.820 -0.293 0.000 2.015 219 A HA -0.134 4.186 4.320 0.000 0.000 0.219 219 A C 2.246 179.736 177.584 -0.157 0.000 1.163 219 A CA 1.356 53.277 52.037 -0.192 0.000 0.646 219 A CB -0.486 18.417 19.000 -0.161 0.000 0.806 219 A HN 0.423 nan 8.150 nan 0.000 0.448 220 I N 0.206 120.677 120.570 -0.165 0.000 2.335 220 I HA -0.220 3.950 4.170 0.000 0.000 0.251 220 I C 1.959 178.008 176.117 -0.113 0.000 1.129 220 I CA 1.420 62.641 61.300 -0.132 0.000 1.402 220 I CB -0.472 37.446 38.000 -0.138 0.000 1.069 220 I HN 0.355 nan 8.210 nan 0.000 0.424 221 L N -0.028 121.117 121.223 -0.129 0.000 2.187 221 L HA -0.246 4.094 4.340 0.000 0.000 0.213 221 L C 2.461 179.324 176.870 -0.012 0.000 1.100 221 L CA 0.745 55.545 54.840 -0.065 0.000 0.765 221 L CB -0.551 41.473 42.059 -0.058 0.000 0.904 221 L HN 0.275 nan 8.230 nan 0.000 0.437 222 L N -0.655 120.534 121.223 -0.057 0.000 2.109 222 L HA -0.174 4.166 4.340 0.000 0.000 0.207 222 L C 2.507 179.342 176.870 -0.058 0.000 1.086 222 L CA 1.386 56.188 54.840 -0.063 0.000 0.760 222 L CB -0.988 41.005 42.059 -0.109 0.000 0.910 222 L HN 0.325 nan 8.230 nan 0.000 0.437 223 Q N 0.244 120.009 119.800 -0.060 0.000 2.046 223 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 223 Q C 2.249 178.248 176.000 -0.002 0.000 0.975 223 Q CA 1.528 57.304 55.803 -0.044 0.000 0.836 223 Q CB -0.257 28.450 28.738 -0.052 0.000 0.896 223 Q HN 0.241 nan 8.270 nan 0.000 0.428 224 V N 0.796 120.721 119.914 0.018 0.000 2.282 224 V HA -0.329 3.791 4.120 0.000 0.000 0.249 224 V C 2.283 178.458 176.094 0.136 0.000 1.057 224 V CA 1.999 64.350 62.300 0.086 0.000 1.032 224 V CB -1.374 30.516 31.823 0.112 0.000 0.645 224 V HN 0.525 nan 8.190 nan 0.000 0.447 225 A N -1.008 121.879 122.820 0.112 0.000 1.933 225 A HA -0.304 4.016 4.320 0.000 0.000 0.218 225 A C 2.269 179.870 177.584 0.029 0.000 1.175 225 A CA 2.072 54.159 52.037 0.083 0.000 0.628 225 A CB -0.553 18.458 19.000 0.019 0.000 0.814 225 A HN 0.617 nan 8.150 nan 0.000 0.444 226 Q N -0.979 118.821 119.800 -0.001 0.000 2.124 226 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 226 Q C 0.745 176.772 176.000 0.044 0.000 0.977 226 Q CA 1.814 57.603 55.803 -0.023 0.000 0.850 226 Q CB -0.011 28.697 28.738 -0.050 0.000 0.901 226 Q HN 0.601 nan 8.270 nan 0.000 0.429 227 D N -0.362 120.089 120.400 0.085 0.000 2.423 227 D HA 0.017 4.657 4.640 0.000 0.000 0.212 227 D C 0.210 176.609 176.300 0.165 0.000 1.060 227 D CA 0.701 54.772 54.000 0.118 0.000 0.872 227 D CB 0.463 41.295 40.800 0.053 0.000 1.012 227 D HN 0.274 nan 8.370 nan 0.000 0.503 228 T N -0.459 114.210 114.554 0.191 0.000 2.837 228 T HA 0.604 4.954 4.350 0.000 0.000 0.285 228 T C -0.174 174.682 174.700 0.261 0.000 0.984 228 T CA -0.764 61.423 62.100 0.146 0.000 1.049 228 T CB 0.814 69.829 68.868 0.245 0.000 0.947 228 T HN 0.060 nan 8.240 nan 0.000 0.472 229 F N -1.028 118.820 119.950 -0.171 0.000 2.773 229 F HA 0.830 5.357 4.527 -0.000 0.000 0.314 229 F C -1.290 174.157 175.800 -0.589 0.000 1.160 229 F CA -1.207 56.406 58.000 -0.645 0.000 0.920 229 F CB 1.322 40.122 39.000 -0.334 0.000 1.323 229 F HN 0.409 nan 8.300 nan 0.000 0.457 230 E N 1.691 121.582 120.200 -0.516 0.000 2.292 230 E HA 0.405 4.755 4.350 0.000 0.000 0.272 230 E C -2.970 173.594 176.600 -0.061 0.000 0.881 230 E CA -2.001 54.299 56.400 -0.166 0.000 0.754 230 E CB 2.877 32.593 29.700 0.026 0.000 1.201 230 E HN 0.330 nan 8.360 nan 0.000 0.425 231 P HA 0.125 nan 4.420 nan 0.000 0.274 231 P C 0.161 177.432 177.300 -0.049 0.000 1.231 231 P CA 0.037 63.094 63.100 -0.072 0.000 0.790 231 P CB 0.981 32.599 31.700 -0.138 0.000 0.951 232 Q N 0.818 120.523 119.800 -0.158 0.000 2.297 232 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 232 Q C 0.797 176.740 176.000 -0.095 0.000 0.962 232 Q CA 1.360 56.946 55.803 -0.362 0.000 0.879 232 Q CB -0.200 28.342 28.738 -0.326 0.000 0.947 232 Q HN 0.591 nan 8.270 nan 0.000 0.462 233 D N -0.072 120.331 120.400 0.004 0.000 2.342 233 D HA -0.055 4.585 4.640 0.000 0.000 0.221 233 D C 0.243 176.594 176.300 0.085 0.000 1.101 233 D CA -0.061 53.970 54.000 0.052 0.000 0.837 233 D CB -0.126 40.682 40.800 0.012 0.000 0.938 233 D HN -0.042 nan 8.370 nan 0.000 0.508 234 E N 1.918 122.202 120.200 0.140 0.000 2.558 234 E HA -0.044 4.306 4.350 0.000 0.000 0.255 234 E C -1.370 175.246 176.600 0.027 0.000 0.968 234 E CA -1.033 55.395 56.400 0.048 0.000 0.939 234 E CB 1.341 31.053 29.700 0.019 0.000 0.921 234 E HN 0.013 nan 8.360 nan 0.000 0.477 235 P HA -0.125 nan 4.420 nan 0.000 0.218 235 P C 1.171 178.452 177.300 -0.031 0.000 1.149 235 P CA 1.163 64.257 63.100 -0.010 0.000 0.817 235 P CB 0.039 31.730 31.700 -0.015 0.000 0.785 236 S N -1.304 114.356 115.700 -0.067 0.000 2.561 236 S HA 0.184 4.654 4.470 0.000 0.000 0.225 236 S C 1.623 176.135 174.600 -0.146 0.000 0.977 236 S CA 0.599 58.746 58.200 -0.088 0.000 0.926 236 S CB -1.483 61.664 63.200 -0.087 0.000 0.769 236 S HN 0.306 nan 8.310 nan 0.000 0.533 237 G N 0.278 108.953 108.800 -0.208 0.000 2.160 237 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 237 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 237 G C 0.596 174.967 174.900 -0.882 0.000 1.008 237 G CA 0.672 45.555 45.100 -0.362 0.000 0.724 237 G HN 1.535 nan 8.290 nan 0.000 0.514 238 V N -3.897 115.486 119.914 -0.886 0.000 3.539 238 V HA 0.739 4.859 4.120 0.000 0.000 0.262 238 V C 1.332 176.954 176.094 -0.787 0.000 1.381 238 V CA 1.112 62.906 62.300 -0.843 0.000 1.060 238 V CB 0.417 32.029 31.823 -0.351 0.000 0.842 238 V HN 2.320 nan 8.190 nan 0.000 0.445 239 G N 0.464 108.933 108.800 -0.552 0.000 2.541 239 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 239 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 239 G C -1.111 173.729 174.900 -0.099 0.000 1.286 239 G CA -0.396 44.633 45.100 -0.117 0.000 0.894 239 G HN 0.508 nan 8.290 nan 0.000 0.575 240 L N 0.910 122.075 121.223 -0.097 0.000 2.360 240 L HA 0.496 4.836 4.340 0.000 0.000 0.271 240 L C -1.944 174.994 176.870 0.113 0.000 1.057 240 L CA -2.062 52.737 54.840 -0.068 0.000 0.803 240 L CB 1.965 43.853 42.059 -0.285 0.000 1.207 240 L HN 0.304 nan 8.230 nan 0.000 0.445 241 P HA 0.014 nan 4.420 nan 0.000 0.267 241 P C -0.075 177.383 177.300 0.262 0.000 1.205 241 P CA -0.034 63.185 63.100 0.198 0.000 0.765 241 P CB 0.551 32.342 31.700 0.150 0.000 0.828 242 G N 2.220 111.204 108.800 0.307 0.000 2.594 242 G HA2 0.490 4.450 3.960 0.000 0.000 0.243 242 G HA3 0.490 4.450 3.960 0.000 0.000 0.243 242 G C -0.705 174.286 174.900 0.152 0.000 1.229 242 G CA 0.046 45.325 45.100 0.297 0.000 0.843 242 G HN 0.639 nan 8.290 nan 0.000 0.578 243 A N 1.301 124.078 122.820 -0.071 0.000 2.594 243 A HA 0.672 4.992 4.320 0.000 0.000 0.291 243 A C 1.125 178.279 177.584 -0.717 0.000 1.105 243 A CA -0.537 51.185 52.037 -0.525 0.000 0.694 243 A CB 1.212 20.012 19.000 -0.334 0.000 1.291 243 A HN 0.719 nan 8.150 nan 0.000 0.410 244 R N 0.038 119.744 120.500 -1.322 0.000 2.119 244 R HA -0.210 4.130 4.340 0.000 0.000 0.246 244 R C 0.691 176.753 176.300 -0.397 0.000 1.146 244 R CA 2.392 57.931 56.100 -0.935 0.000 0.962 244 R CB -0.061 29.730 30.300 -0.849 0.000 0.863 244 R HN 0.860 nan 8.270 nan 0.000 0.442 245 D N -0.343 119.848 120.400 -0.348 0.000 2.336 245 D HA -0.016 4.624 4.640 0.000 0.000 0.228 245 D C -0.571 175.600 176.300 -0.216 0.000 1.120 245 D CA -0.289 53.576 54.000 -0.225 0.000 0.839 245 D CB -0.366 40.319 40.800 -0.192 0.000 0.932 245 D HN 0.289 nan 8.370 nan 0.000 0.509 246 N N -1.008 117.552 118.700 -0.233 0.000 2.831 246 N HA 0.349 5.089 4.740 0.000 0.000 0.276 246 N C -0.139 175.266 175.510 -0.175 0.000 1.416 246 N CA -0.945 51.928 53.050 -0.296 0.000 0.799 246 N CB 1.001 39.184 38.487 -0.506 0.000 1.554 246 N HN -0.166 nan 8.380 nan 0.000 0.541 247 R N -1.159 119.231 120.500 -0.184 0.000 2.577 247 R HA 0.226 4.566 4.340 0.000 0.000 0.344 247 R C -0.478 175.971 176.300 0.249 0.000 1.037 247 R CA -0.386 55.737 56.100 0.038 0.000 1.102 247 R CB -0.065 30.265 30.300 0.049 0.000 1.313 247 R HN 0.432 nan 8.270 nan 0.000 0.561 248 Y N 1.141 121.540 120.300 0.166 0.000 2.357 248 Y HA 0.112 4.662 4.550 0.000 0.000 0.340 248 Y C 0.371 176.474 175.900 0.338 0.000 1.260 248 Y CA -0.930 57.277 58.100 0.177 0.000 1.425 248 Y CB 0.116 38.637 38.460 0.102 0.000 1.326 248 Y HN 0.057 nan 8.280 nan 0.000 0.580 249 Y N -2.020 118.471 120.300 0.319 0.000 2.521 249 Y HA 0.632 5.182 4.550 -0.000 0.000 0.328 249 Y C -1.020 175.049 175.900 0.282 0.000 1.151 249 Y CA -2.049 56.218 58.100 0.279 0.000 1.054 249 Y CB 0.808 39.417 38.460 0.249 0.000 1.338 249 Y HN 0.481 nan 8.280 nan 0.000 0.453 250 R N 2.550 123.240 120.500 0.317 0.000 2.594 250 R HA 0.310 4.650 4.340 0.000 0.000 0.272 250 R C -0.382 176.140 176.300 0.370 0.000 1.074 250 R CA -0.834 55.385 56.100 0.199 0.000 1.105 250 R CB 0.696 31.086 30.300 0.151 0.000 1.008 250 R HN 0.656 nan 8.270 nan 0.000 0.472 251 K N 1.296 121.799 120.400 0.172 0.000 2.494 251 K HA 0.006 4.326 4.320 0.000 0.000 0.273 251 K C 0.273 176.854 176.600 -0.032 0.000 0.970 251 K CA -0.039 56.346 56.287 0.165 0.000 0.963 251 K CB 0.330 32.826 32.500 -0.007 0.000 0.913 251 K HN 0.638 nan 8.250 nan 0.000 0.502 252 A N 2.440 124.964 122.820 -0.493 0.000 2.583 252 A HA -0.064 4.256 4.320 0.000 0.000 0.231 252 A C 1.171 178.463 177.584 -0.487 0.000 1.065 252 A CA 0.210 51.566 52.037 -1.134 0.000 0.760 252 A CB 0.004 18.207 19.000 -1.327 0.000 1.001 252 A HN 0.777 nan 8.150 nan 0.000 0.509 253 L N 0.966 121.932 121.223 -0.427 0.000 2.162 253 L HA 0.085 4.425 4.340 0.000 0.000 0.205 253 L C 1.049 177.811 176.870 -0.180 0.000 1.086 253 L CA 1.375 56.080 54.840 -0.224 0.000 0.778 253 L CB -0.212 41.762 42.059 -0.142 0.000 0.928 253 L HN 0.927 nan 8.230 nan 0.000 0.446 254 S N -2.088 113.481 115.700 -0.219 0.000 2.552 254 S HA 0.553 5.023 4.470 0.000 0.000 0.272 254 S C -0.688 173.858 174.600 -0.091 0.000 1.150 254 S CA -0.768 57.409 58.200 -0.039 0.000 0.849 254 S CB 2.182 65.407 63.200 0.043 0.000 1.113 254 S HN -0.076 nan 8.310 nan 0.000 0.458 255 T N 1.573 116.138 114.554 0.018 0.000 2.916 255 T HA 0.692 5.042 4.350 0.000 0.000 0.298 255 T C -1.536 173.167 174.700 0.004 0.000 1.031 255 T CA -0.586 61.508 62.100 -0.011 0.000 0.993 255 T CB 1.753 70.604 68.868 -0.029 0.000 1.045 255 T HN 0.788 nan 8.240 nan 0.000 0.454 256 E N 2.769 123.001 120.200 0.054 0.000 2.278 256 E HA 0.379 4.729 4.350 0.000 0.000 0.272 256 E C -1.223 175.451 176.600 0.123 0.000 0.890 256 E CA -0.748 55.696 56.400 0.073 0.000 0.770 256 E CB 1.053 30.906 29.700 0.254 0.000 1.212 256 E HN 0.362 nan 8.360 nan 0.000 0.415 257 I N 5.643 126.257 120.570 0.074 0.000 2.297 257 I HA 0.271 4.441 4.170 0.000 0.000 0.291 257 I C -0.165 176.043 176.117 0.152 0.000 1.033 257 I CA -0.484 60.888 61.300 0.119 0.000 1.253 257 I CB 0.425 38.463 38.000 0.063 0.000 1.396 257 I HN 0.520 nan 8.210 nan 0.000 0.476 258 L N 6.836 128.163 121.223 0.173 0.000 2.296 258 L HA 0.502 4.842 4.340 0.000 0.000 0.286 258 L C 0.467 177.390 176.870 0.087 0.000 1.023 258 L CA -0.419 54.481 54.840 0.101 0.000 0.812 258 L CB 1.340 43.409 42.059 0.017 0.000 1.223 258 L HN 0.525 nan 8.230 nan 0.000 0.421 259 R N 2.866 123.360 120.500 -0.011 0.000 2.460 259 R HA 0.263 4.603 4.340 0.000 0.000 0.303 259 R C -0.465 175.665 176.300 -0.282 0.000 0.968 259 R CA -0.772 55.145 56.100 -0.304 0.000 0.889 259 R CB 1.254 31.457 30.300 -0.161 0.000 1.123 259 R HN 0.577 nan 8.270 nan 0.000 0.455 260 N N 2.599 121.077 118.700 -0.369 0.000 2.468 260 N HA -0.030 4.710 4.740 0.000 0.000 0.265 260 N C 0.463 175.827 175.510 -0.244 0.000 1.199 260 N CA 0.497 53.414 53.050 -0.220 0.000 0.928 260 N CB 1.538 39.937 38.487 -0.147 0.000 1.059 260 N HN 0.702 nan 8.380 nan 0.000 0.467 261 A N 4.223 126.892 122.820 -0.252 0.000 2.121 261 A HA -0.073 4.247 4.320 0.000 0.000 0.218 261 A C 0.207 177.479 177.584 -0.520 0.000 1.154 261 A CA 1.023 52.825 52.037 -0.391 0.000 0.679 261 A CB -0.207 18.507 19.000 -0.477 0.000 0.795 261 A HN 0.746 nan 8.150 nan 0.000 0.458 262 H N -1.053 117.973 119.070 -0.072 0.000 2.589 262 H HA 0.565 5.121 4.556 0.000 0.000 0.351 262 H C -0.024 175.248 175.328 -0.094 0.000 1.074 262 H CA -0.570 55.441 56.048 -0.061 0.000 1.203 262 H CB 1.376 31.118 29.762 -0.033 0.000 1.558 262 H HN 0.245 nan 8.280 nan 0.000 0.522 263 A N 2.431 125.262 122.820 0.017 0.000 2.445 263 A HA 0.089 4.409 4.320 0.000 0.000 0.242 263 A C 0.125 177.709 177.584 -0.000 0.000 1.075 263 A CA -0.321 51.692 52.037 -0.040 0.000 0.777 263 A CB 0.107 19.081 19.000 -0.043 0.000 1.013 263 A HN 0.650 nan 8.150 nan 0.000 0.493 264 D N 2.191 122.578 120.400 -0.021 0.000 2.564 264 D HA 0.403 5.043 4.640 0.000 0.000 0.226 264 D C 1.359 177.643 176.300 -0.027 0.000 1.149 264 D CA 1.366 55.351 54.000 -0.024 0.000 0.994 264 D CB 0.196 40.983 40.800 -0.022 0.000 1.029 264 D HN 0.952 nan 8.370 nan 0.000 0.517 265 G N 2.526 111.317 108.800 -0.015 0.000 2.602 265 G HA2 -0.351 3.609 3.960 0.000 0.000 0.310 265 G HA3 -0.351 3.609 3.960 0.000 0.000 0.310 265 G C 1.032 175.931 174.900 -0.001 0.000 1.183 265 G CA 0.097 45.193 45.100 -0.007 0.000 0.979 265 G HN 0.550 nan 8.290 nan 0.000 0.545 266 G N 0.087 108.885 108.800 -0.003 0.000 3.181 266 G HA2 0.499 4.459 3.960 0.000 0.000 0.219 266 G HA3 0.499 4.459 3.960 0.000 0.000 0.219 266 G C 0.372 175.271 174.900 -0.002 0.000 1.182 266 G CA 0.525 45.628 45.100 0.004 0.000 0.791 266 G HN 0.643 nan 8.290 nan 0.000 0.537 267 L N -0.160 121.054 121.223 -0.015 0.000 2.362 267 L HA 0.652 4.992 4.340 0.000 0.000 0.271 267 L C -0.253 176.591 176.870 -0.044 0.000 1.002 267 L CA -1.332 53.494 54.840 -0.024 0.000 0.818 267 L CB 2.416 44.459 42.059 -0.025 0.000 1.298 267 L HN -0.107 nan 8.230 nan 0.000 0.420 268 R N 2.353 122.821 120.500 -0.053 0.000 2.393 268 R HA 0.698 5.038 4.340 0.000 0.000 0.315 268 R C -0.865 175.375 176.300 -0.100 0.000 0.952 268 R CA -0.276 55.745 56.100 -0.133 0.000 0.842 268 R CB 1.573 31.753 30.300 -0.200 0.000 1.163 268 R HN 0.683 nan 8.270 nan 0.000 0.450 269 A N 4.381 127.105 122.820 -0.160 0.000 2.331 269 A HA 0.543 4.863 4.320 0.000 0.000 0.283 269 A C -1.204 176.209 177.584 -0.285 0.000 1.142 269 A CA -0.107 51.873 52.037 -0.095 0.000 0.812 269 A CB 0.183 19.180 19.000 -0.005 0.000 1.074 269 A HN 0.711 nan 8.150 nan 0.000 0.497 270 Y N 0.642 120.949 120.300 0.012 0.000 2.536 270 Y HA 0.683 5.233 4.550 -0.000 0.000 0.347 270 Y C 0.190 176.078 175.900 -0.020 0.000 1.000 270 Y CA -0.518 57.611 58.100 0.047 0.000 1.051 270 Y CB 1.938 40.513 38.460 0.191 0.000 1.259 270 Y HN 0.577 nan 8.280 nan 0.000 0.468 274 G N 2.670 111.500 108.800 0.049 0.000 2.481 274 G HA2 0.566 4.526 3.960 0.000 0.000 0.315 274 G HA3 0.566 4.526 3.960 0.000 0.000 0.315 274 G C -1.185 173.701 174.900 -0.023 0.000 1.231 274 G CA -0.502 44.612 45.100 0.022 0.000 0.968 274 G HN 0.329 nan 8.290 nan 0.000 0.482 275 V N 0.593 120.394 119.914 -0.189 0.000 2.588 275 V HA 0.665 4.785 4.120 0.000 0.000 0.304 275 V C -1.122 174.841 176.094 -0.218 0.000 1.042 275 V CA -0.623 61.630 62.300 -0.079 0.000 0.877 275 V CB 1.487 33.235 31.823 -0.125 0.000 0.996 275 V HN 0.792 nan 8.190 nan 0.000 0.425 276 W N 1.239 122.583 121.300 0.073 0.000 2.975 276 W HA 0.558 5.218 4.660 0.000 0.000 0.342 276 W C 1.158 177.721 176.519 0.074 0.000 1.168 276 W CA -0.655 56.748 57.345 0.098 0.000 1.141 276 W CB 1.557 31.107 29.460 0.151 0.000 1.445 276 W HN 0.544 nan 8.180 nan 0.000 0.560 277 E N 0.498 120.900 120.200 0.336 0.000 2.274 277 E HA -0.032 4.318 4.350 0.000 0.000 0.194 277 E C 0.445 177.156 176.600 0.185 0.000 0.996 277 E CA 1.035 57.561 56.400 0.210 0.000 0.840 277 E CB 0.313 30.117 29.700 0.174 0.000 0.772 277 E HN 0.324 nan 8.360 nan 0.000 0.491 278 S N -1.758 114.070 115.700 0.213 0.000 2.588 278 S HA 0.194 4.664 4.470 0.000 0.000 0.269 278 S C 0.661 175.214 174.600 -0.078 0.000 1.157 278 S CA -0.804 57.438 58.200 0.071 0.000 0.824 278 S CB 1.513 64.791 63.200 0.130 0.000 1.126 278 S HN -0.153 nan 8.310 nan 0.000 0.464 279 V N 0.409 120.079 119.914 -0.407 0.000 2.332 279 V HA -0.164 3.956 4.120 0.000 0.000 0.248 279 V C 1.986 177.760 176.094 -0.532 0.000 1.055 279 V CA 2.316 64.118 62.300 -0.831 0.000 1.038 279 V CB -1.101 29.903 31.823 -1.366 0.000 0.651 279 V HN 0.879 nan 8.190 nan 0.000 0.450 280 W N -0.041 121.197 121.300 -0.105 0.000 2.388 280 W HA -0.102 4.558 4.660 -0.000 0.000 0.294 280 W C 2.299 178.808 176.519 -0.017 0.000 1.212 280 W CA 0.804 58.125 57.345 -0.040 0.000 1.271 280 W CB -0.508 28.952 29.460 -0.000 0.000 1.126 280 W HN 0.235 nan 8.180 nan 0.000 0.535 281 D N -1.112 119.419 120.400 0.218 0.000 2.104 281 D HA -0.250 4.390 4.640 0.000 0.000 0.194 281 D C 1.929 178.081 176.300 -0.247 0.000 0.994 281 D CA 1.678 55.811 54.000 0.221 0.000 0.830 281 D CB -0.973 40.097 40.800 0.450 0.000 0.959 281 D HN 0.275 nan 8.370 nan 0.000 0.452 282 H N 1.171 119.853 119.070 -0.646 0.000 2.290 282 H HA -0.102 4.454 4.556 0.000 0.000 0.298 282 H C 1.645 176.637 175.328 -0.560 0.000 1.087 282 H CA 1.446 56.776 56.048 -1.196 0.000 1.291 282 H CB 0.389 29.621 29.762 -0.884 0.000 1.369 282 H HN 0.039 nan 8.280 nan 0.000 0.492 283 E N 0.671 120.695 120.200 -0.293 0.000 2.085 283 E HA -0.143 4.207 4.350 0.000 0.000 0.194 283 E C 2.050 178.525 176.600 -0.207 0.000 0.994 283 E CA 0.666 56.952 56.400 -0.190 0.000 0.801 283 E CB -0.316 29.417 29.700 0.056 0.000 0.743 283 E HN 0.527 nan 8.360 nan 0.000 0.453 284 N N 0.729 119.339 118.700 -0.150 0.000 2.244 284 N HA -0.110 4.630 4.740 0.000 0.000 0.183 284 N C 1.885 177.101 175.510 -0.490 0.000 1.016 284 N CA 1.314 54.287 53.050 -0.128 0.000 0.866 284 N CB -0.390 38.168 38.487 0.118 0.000 0.980 284 N HN 0.174 nan 8.380 nan 0.000 0.430 285 S N 0.142 115.247 115.700 -0.993 0.000 2.400 285 S HA -0.166 4.304 4.470 0.000 0.000 0.232 285 S C 1.657 175.703 174.600 -0.924 0.000 1.025 285 S CA 0.931 58.291 58.200 -1.400 0.000 0.993 285 S CB -0.599 61.908 63.200 -1.155 0.000 0.808 285 S HN 0.403 nan 8.310 nan 0.000 0.478 286 H N 0.774 119.339 119.070 -0.843 0.000 2.524 286 H HA 0.207 4.763 4.556 0.000 0.000 0.282 286 H C 1.617 176.826 175.328 -0.199 0.000 1.016 286 H CA 1.220 56.886 56.048 -0.636 0.000 1.270 286 H CB 0.039 29.476 29.762 -0.542 0.000 1.394 286 H HN 0.439 nan 8.280 nan 0.000 0.568 287 L N 0.032 121.213 121.223 -0.071 0.000 2.529 287 L HA 0.024 4.364 4.340 0.000 0.000 0.223 287 L C 0.754 177.666 176.870 0.070 0.000 1.113 287 L CA -0.043 54.816 54.840 0.032 0.000 0.861 287 L CB 0.203 42.282 42.059 0.034 0.000 1.012 287 L HN 0.001 nan 8.230 nan 0.000 0.461 288 D N 1.220 121.658 120.400 0.064 0.000 2.401 288 D HA 0.032 4.672 4.640 0.000 0.000 0.254 288 D C -1.581 174.812 176.300 0.154 0.000 1.192 288 D CA -1.628 52.462 54.000 0.151 0.000 0.885 288 D CB 1.748 42.690 40.800 0.237 0.000 1.147 288 D HN -0.098 nan 8.370 nan 0.000 0.478 289 P HA -0.146 nan 4.420 nan 0.000 0.217 289 P C 1.131 178.479 177.300 0.080 0.000 1.148 289 P CA 1.202 64.355 63.100 0.088 0.000 0.834 289 P CB 0.244 31.980 31.700 0.061 0.000 0.783 290 R N -2.016 118.543 120.500 0.099 0.000 2.081 290 R HA -0.112 4.228 4.340 0.000 0.000 0.235 290 R C 2.242 178.592 176.300 0.083 0.000 1.131 290 R CA 1.230 57.377 56.100 0.078 0.000 0.960 290 R CB -0.993 29.358 30.300 0.085 0.000 0.856 290 R HN 0.228 nan 8.270 nan 0.000 0.436 291 F N 1.441 121.391 119.950 0.000 0.000 2.128 291 F HA -0.087 4.440 4.527 0.000 0.000 0.295 291 F C 1.888 177.664 175.800 -0.041 0.000 1.100 291 F CA 1.266 59.242 58.000 -0.040 0.000 1.260 291 F CB -0.186 38.748 39.000 -0.109 0.000 1.009 291 F HN -0.138 nan 8.300 nan 0.000 0.476 292 L N 0.202 121.484 121.223 0.099 0.000 2.043 292 L HA -0.264 4.076 4.340 0.000 0.000 0.212 292 L C 2.811 179.625 176.870 -0.092 0.000 1.075 292 L CA 1.361 56.212 54.840 0.019 0.000 0.752 292 L CB -1.288 40.826 42.059 0.092 0.000 0.891 292 L HN 0.273 nan 8.230 nan 0.000 0.432 293 A N -0.184 122.596 122.820 -0.067 0.000 1.902 293 A HA -0.166 4.154 4.320 0.000 0.000 0.217 293 A C 2.485 179.993 177.584 -0.127 0.000 1.181 293 A CA 1.873 53.867 52.037 -0.072 0.000 0.623 293 A CB -0.690 18.285 19.000 -0.042 0.000 0.818 293 A HN 0.422 nan 8.150 nan 0.000 0.443 294 A N -0.630 122.072 122.820 -0.197 0.000 1.930 294 A HA 0.348 4.668 4.320 0.000 0.000 0.215 294 A C 2.370 179.769 177.584 -0.310 0.000 1.176 294 A CA 1.573 53.468 52.037 -0.237 0.000 0.632 294 A CB -0.708 18.145 19.000 -0.244 0.000 0.819 294 A HN 0.983 nan 8.150 nan 0.000 0.445 295 A N -0.461 122.076 122.820 -0.473 0.000 2.067 295 A HA 0.288 4.608 4.320 0.000 0.000 0.217 295 A C 2.240 179.719 177.584 -0.176 0.000 1.156 295 A CA 1.399 53.175 52.037 -0.435 0.000 0.683 295 A CB -1.052 17.514 19.000 -0.724 0.000 0.808 295 A HN 0.600 nan 8.150 nan 0.000 0.455 296 G N 0.984 109.703 108.800 -0.135 0.000 2.480 296 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 296 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 296 G C -0.183 174.705 174.900 -0.021 0.000 1.200 296 G CA 1.350 46.419 45.100 -0.052 0.000 0.782 296 G HN 0.502 nan 8.290 nan 0.000 0.554 297 P HA -0.017 nan 4.420 nan 0.000 0.216 297 P C 2.061 179.398 177.300 0.063 0.000 1.150 297 P CA 0.631 63.732 63.100 0.002 0.000 0.837 297 P CB -0.060 31.620 31.700 -0.034 0.000 0.786 298 V N -0.062 119.873 119.914 0.035 0.000 2.307 298 V HA -0.127 3.993 4.120 0.000 0.000 0.245 298 V C 2.564 178.863 176.094 0.342 0.000 1.045 298 V CA 2.455 64.859 62.300 0.174 0.000 1.024 298 V CB -1.816 29.993 31.823 -0.024 0.000 0.651 298 V HN 0.164 nan 8.190 nan 0.000 0.449 299 G N -0.504 108.389 108.800 0.155 0.000 2.471 299 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 299 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 299 G C 1.697 176.640 174.900 0.072 0.000 1.125 299 G CA 0.858 46.028 45.100 0.117 0.000 0.775 299 G HN 0.591 nan 8.290 nan 0.000 0.548 300 A N 0.864 123.730 122.820 0.077 0.000 2.024 300 A HA 0.280 4.600 4.320 0.000 0.000 0.220 300 A C 2.564 180.152 177.584 0.007 0.000 1.164 300 A CA 2.066 54.127 52.037 0.039 0.000 0.643 300 A CB -0.355 18.672 19.000 0.045 0.000 0.806 300 A HN 0.734 nan 8.150 nan 0.000 0.451 301 A N -1.097 121.720 122.820 -0.005 0.000 2.238 301 A HA 0.621 4.941 4.320 0.000 0.000 0.210 301 A C 1.223 178.638 177.584 -0.281 0.000 1.179 301 A CA 0.628 52.566 52.037 -0.165 0.000 0.827 301 A CB -0.495 18.317 19.000 -0.314 0.000 0.856 301 A HN 0.921 nan 8.150 nan 0.000 0.488 302 A N 0.481 123.180 122.820 -0.201 0.000 2.404 302 A HA 0.461 4.781 4.320 0.000 0.000 0.273 302 A C 1.047 178.563 177.584 -0.113 0.000 1.144 302 A CA 0.313 52.237 52.037 -0.188 0.000 0.806 302 A CB 0.152 19.098 19.000 -0.090 0.000 1.080 302 A HN 1.108 nan 8.150 nan 0.000 0.509 303 V N 1.442 121.290 119.914 -0.111 0.000 3.661 303 V HA 0.299 4.419 4.120 0.000 0.000 0.271 303 V C 0.257 176.320 176.094 -0.052 0.000 1.315 303 V CA 0.202 62.460 62.300 -0.070 0.000 1.072 303 V CB -0.655 31.128 31.823 -0.066 0.000 0.830 303 V HN 0.433 nan 8.190 nan 0.000 0.443 304 V N 1.122 121.006 119.914 -0.051 0.000 2.735 304 V HA 0.940 5.060 4.120 0.000 0.000 0.310 304 V C 0.648 176.731 176.094 -0.020 0.000 1.061 304 V CA -0.034 62.246 62.300 -0.033 0.000 0.913 304 V CB 0.510 32.316 31.823 -0.027 0.000 1.005 304 V HN 0.930 nan 8.190 nan 0.000 0.428 305 G N 4.876 113.667 108.800 -0.015 0.000 2.681 305 G HA2 -0.079 3.881 3.960 0.000 0.000 0.220 305 G HA3 -0.079 3.881 3.960 0.000 0.000 0.220 305 G C -2.726 172.170 174.900 -0.005 0.000 1.353 305 G CA -0.346 44.754 45.100 -0.000 0.000 0.872 305 G HN 0.797 nan 8.290 nan 0.000 0.557 306 P HA 0.574 nan 4.420 nan 0.000 0.280 306 P C -0.660 176.645 177.300 0.008 0.000 1.244 306 P CA -0.287 62.839 63.100 0.043 0.000 0.784 306 P CB 1.648 33.391 31.700 0.071 0.000 0.913 307 V N 3.201 123.136 119.914 0.035 0.000 2.483 307 V HA 0.316 4.436 4.120 0.000 0.000 0.297 307 V C 0.126 176.255 176.094 0.059 0.000 1.027 307 V CA -0.301 61.990 62.300 -0.014 0.000 0.855 307 V CB 1.581 33.355 31.823 -0.082 0.000 0.995 307 V HN 0.637 nan 8.190 nan 0.000 0.424 308 E N 6.372 126.558 120.200 -0.024 0.000 2.675 308 E HA 0.415 4.765 4.350 0.000 0.000 0.236 308 E C -2.805 173.638 176.600 -0.262 0.000 1.059 308 E CA -1.740 54.641 56.400 -0.031 0.000 0.775 308 E CB 2.039 31.712 29.700 -0.046 0.000 1.356 308 E HN 0.447 nan 8.360 nan 0.000 0.403 309 P HA 0.174 nan 4.420 nan 0.000 0.274 309 P C -0.904 176.069 177.300 -0.545 0.000 1.246 309 P CA -0.214 62.626 63.100 -0.433 0.000 0.795 309 P CB 0.510 31.920 31.700 -0.482 0.000 1.006 310 F N 0.351 120.101 119.950 -0.333 0.000 2.397 310 F HA 0.464 4.991 4.527 -0.000 0.000 0.331 310 F C 0.135 175.679 175.800 -0.427 0.000 1.090 310 F CA 0.283 58.144 58.000 -0.231 0.000 1.065 310 F CB 0.533 39.432 39.000 -0.168 0.000 1.184 310 F HN 0.226 nan 8.300 nan 0.000 0.499 311 Y N 1.630 122.090 120.300 0.268 0.000 2.524 311 Y HA 0.617 5.167 4.550 0.000 0.000 0.347 311 Y C -0.743 175.269 175.900 0.187 0.000 1.005 311 Y CA -1.211 57.011 58.100 0.203 0.000 1.025 311 Y CB 1.463 40.059 38.460 0.228 0.000 1.275 311 Y HN 0.275 nan 8.280 nan 0.000 0.460 312 L N 1.963 123.374 121.223 0.313 0.000 2.322 312 L HA 0.553 4.893 4.340 0.000 0.000 0.279 312 L C -0.234 176.798 176.870 0.269 0.000 1.036 312 L CA -0.759 54.226 54.840 0.242 0.000 0.807 312 L CB 1.756 43.923 42.059 0.181 0.000 1.226 312 L HN 0.654 nan 8.230 nan 0.000 0.433 313 T N 2.924 117.608 114.554 0.217 0.000 2.723 313 T HA 0.220 4.570 4.350 0.000 0.000 0.297 313 T C 0.961 175.780 174.700 0.199 0.000 0.925 313 T CA -0.580 61.641 62.100 0.202 0.000 1.030 313 T CB 0.812 69.760 68.868 0.134 0.000 0.905 313 T HN 0.422 nan 8.240 nan 0.000 0.502 314 R N 2.099 122.751 120.500 0.254 0.000 2.189 314 R HA 0.239 4.579 4.340 0.000 0.000 0.203 314 R C 0.491 176.889 176.300 0.164 0.000 1.012 314 R CA 0.443 56.691 56.100 0.247 0.000 1.015 314 R CB 0.234 30.768 30.300 0.390 0.000 0.938 314 R HN 0.372 nan 8.270 nan 0.000 0.472 315 R N 0.322 120.909 120.500 0.146 0.000 2.651 315 R HA 0.411 4.752 4.340 0.000 0.000 0.278 315 R C -1.278 175.069 176.300 0.080 0.000 1.010 315 R CA -0.828 55.323 56.100 0.085 0.000 0.896 315 R CB 2.146 32.476 30.300 0.050 0.000 1.211 315 R HN -0.079 nan 8.270 nan 0.000 0.456 316 L N 2.770 124.023 121.223 0.052 0.000 2.476 316 L HA 0.521 4.861 4.340 0.000 0.000 0.269 316 L C -1.498 175.393 176.870 0.035 0.000 0.965 316 L CA -0.646 54.215 54.840 0.035 0.000 0.845 316 L CB 2.126 44.192 42.059 0.011 0.000 1.259 316 L HN 0.314 nan 8.230 nan 0.000 0.403 317 V N 5.445 125.396 119.914 0.063 0.000 2.531 317 V HA 0.566 4.686 4.120 0.000 0.000 0.301 317 V C 0.118 176.316 176.094 0.174 0.000 1.034 317 V CA -0.691 61.669 62.300 0.101 0.000 0.865 317 V CB 2.271 34.159 31.823 0.108 0.000 0.995 317 V HN 0.572 nan 8.190 nan 0.000 0.424 318 V N 2.109 122.110 119.914 0.145 0.000 3.193 318 V HA 1.005 5.125 4.120 0.000 0.000 0.320 318 V C 0.528 176.799 176.094 0.295 0.000 1.112 318 V CA -0.755 61.642 62.300 0.161 0.000 1.026 318 V CB 1.700 33.539 31.823 0.026 0.000 1.128 318 V HN 1.097 nan 8.190 nan 0.000 0.452 319 A N 1.799 124.790 122.820 0.285 0.000 2.445 319 A HA 0.447 4.767 4.320 0.000 0.000 0.242 319 A C 0.373 178.021 177.584 0.105 0.000 1.075 319 A CA 0.235 52.444 52.037 0.286 0.000 0.777 319 A CB -0.395 18.755 19.000 0.250 0.000 1.013 319 A HN 1.230 nan 8.150 nan 0.000 0.493 320 D N 0.000 120.430 120.400 0.050 0.000 6.856 320 D HA 0.000 4.640 4.640 0.000 0.000 0.175 320 D CA 0.000 54.009 54.000 0.015 0.000 0.868 320 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683