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 1crx_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.557 174.600 -0.072 0.000 1.055 20 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 20 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 21 D N 2.177 122.547 120.400 -0.049 0.000 2.103 21 D HA -0.079 4.561 4.640 0.000 0.000 0.199 21 D C 1.916 178.200 176.300 -0.028 0.000 0.978 21 D CA 1.451 55.432 54.000 -0.032 0.000 0.829 21 D CB -0.110 40.677 40.800 -0.023 0.000 0.981 21 D HN 0.611 nan 8.370 nan 0.000 0.464 22 E N 0.702 120.883 120.200 -0.031 0.000 2.118 22 E HA -0.168 4.182 4.350 0.000 0.000 0.195 22 E C 2.163 178.749 176.600 -0.023 0.000 0.992 22 E CA 1.469 57.856 56.400 -0.022 0.000 0.804 22 E CB -0.026 29.659 29.700 -0.024 0.000 0.741 22 E HN 0.217 nan 8.360 nan 0.000 0.458 23 V N -0.135 119.748 119.914 -0.053 0.000 2.488 23 V HA -0.102 4.018 4.120 0.000 0.000 0.246 23 V C 2.595 178.683 176.094 -0.010 0.000 1.046 23 V CA 1.734 64.002 62.300 -0.053 0.000 1.053 23 V CB -0.619 31.102 31.823 -0.170 0.000 0.679 23 V HN 0.219 nan 8.190 nan 0.000 0.458 24 R N 1.001 121.488 120.500 -0.022 0.000 2.083 24 R HA -0.270 4.070 4.340 0.000 0.000 0.237 24 R C 2.437 178.750 176.300 0.023 0.000 1.137 24 R CA 2.464 58.566 56.100 0.003 0.000 0.951 24 R CB -0.385 29.909 30.300 -0.009 0.000 0.851 24 R HN 0.657 nan 8.270 nan 0.000 0.434 25 K N 0.555 120.965 120.400 0.017 0.000 2.057 25 K HA -0.087 4.233 4.320 0.000 0.000 0.206 25 K C 1.669 178.300 176.600 0.051 0.000 1.050 25 K CA 1.913 58.217 56.287 0.028 0.000 0.935 25 K CB -0.181 32.330 32.500 0.019 0.000 0.715 25 K HN 0.191 nan 8.250 nan 0.000 0.439 26 N N 0.353 119.085 118.700 0.053 0.000 2.309 26 N HA -0.100 4.640 4.740 0.000 0.000 0.182 26 N C 1.308 176.887 175.510 0.116 0.000 1.018 26 N CA 0.866 53.963 53.050 0.077 0.000 0.876 26 N CB -0.104 38.422 38.487 0.064 0.000 0.972 26 N HN 0.147 nan 8.380 nan 0.000 0.434 27 L N 0.703 121.996 121.223 0.116 0.000 2.109 27 L HA 0.085 4.425 4.340 0.000 0.000 0.207 27 L C 2.243 179.212 176.870 0.165 0.000 1.086 27 L CA 1.045 55.980 54.840 0.157 0.000 0.760 27 L CB -0.941 41.205 42.059 0.145 0.000 0.910 27 L HN 0.147 nan 8.230 nan 0.000 0.437 28 M N -0.880 118.788 119.600 0.113 0.000 2.159 28 M HA -0.210 4.271 4.480 0.000 0.000 0.263 28 M C 1.762 178.146 176.300 0.140 0.000 1.063 28 M CA 1.347 56.706 55.300 0.097 0.000 1.110 28 M CB -0.235 32.394 32.600 0.049 0.000 1.374 28 M HN 0.177 nan 8.290 nan 0.000 0.411 29 D N 0.107 120.588 120.400 0.135 0.000 2.087 29 D HA -0.211 4.429 4.640 0.000 0.000 0.192 29 D C 1.886 178.308 176.300 0.204 0.000 0.993 29 D CA 1.491 55.576 54.000 0.143 0.000 0.828 29 D CB -0.304 40.570 40.800 0.124 0.000 0.968 29 D HN 0.335 nan 8.370 nan 0.000 0.448 30 M N -0.540 119.213 119.600 0.255 0.000 2.088 30 M HA -0.228 4.252 4.480 0.000 0.000 0.256 30 M C 2.137 178.654 176.300 0.363 0.000 1.071 30 M CA 1.409 56.934 55.300 0.374 0.000 1.097 30 M CB -0.254 32.608 32.600 0.438 0.000 1.315 30 M HN -0.011 nan 8.290 nan 0.000 0.406 31 F N 0.314 120.336 119.950 0.120 0.000 2.269 31 F HA -0.175 4.352 4.527 0.000 0.000 0.301 31 F C 2.475 178.287 175.800 0.018 0.000 1.082 31 F CA 1.502 59.498 58.000 -0.006 0.000 1.360 31 F CB -0.359 38.619 39.000 -0.038 0.000 1.041 31 F HN 0.044 nan 8.300 nan 0.000 0.512 32 R N 0.102 120.804 120.500 0.337 0.000 2.066 32 R HA -0.112 4.228 4.340 0.000 0.000 0.232 32 R C 0.289 176.679 176.300 0.151 0.000 1.131 32 R CA 1.782 58.021 56.100 0.231 0.000 0.955 32 R CB -0.291 30.103 30.300 0.156 0.000 0.851 32 R HN 0.127 nan 8.270 nan 0.000 0.432 33 D N 0.451 120.944 120.400 0.155 0.000 3.058 33 D HA 0.028 4.668 4.640 0.000 0.000 0.272 33 D C 0.741 177.158 176.300 0.194 0.000 1.350 33 D CA -0.054 54.020 54.000 0.122 0.000 0.863 33 D CB 0.514 41.369 40.800 0.093 0.000 1.064 33 D HN 0.397 nan 8.370 nan 0.000 0.488 34 R N 0.042 120.634 120.500 0.153 0.000 2.241 34 R HA -0.071 4.269 4.340 0.000 0.000 0.224 34 R C 1.087 177.623 176.300 0.394 0.000 1.101 34 R CA 0.770 57.028 56.100 0.264 0.000 0.995 34 R CB -0.220 29.819 30.300 -0.435 0.000 0.870 34 R HN 0.134 nan 8.270 nan 0.000 0.463 35 Q N 0.579 120.470 119.800 0.152 0.000 2.515 35 Q HA 0.063 4.403 4.340 0.000 0.000 0.212 35 Q C 1.814 177.835 176.000 0.035 0.000 0.970 35 Q CA 0.810 56.676 55.803 0.105 0.000 0.941 35 Q CB 0.248 29.004 28.738 0.031 0.000 0.998 35 Q HN 0.540 nan 8.270 nan 0.000 0.518 36 A N 0.303 123.091 122.820 -0.052 0.000 2.125 36 A HA -0.031 4.289 4.320 0.000 0.000 0.219 36 A C 0.373 177.510 177.584 -0.746 0.000 1.156 36 A CA 0.941 52.709 52.037 -0.447 0.000 0.671 36 A CB 0.013 18.611 19.000 -0.670 0.000 0.794 36 A HN 0.184 nan 8.150 nan 0.000 0.459 37 F N -1.425 118.584 119.950 0.098 0.000 2.611 37 F HA 0.490 5.017 4.527 0.000 0.000 0.324 37 F C 0.691 176.554 175.800 0.105 0.000 1.061 37 F CA -0.711 57.282 58.000 -0.011 0.000 0.954 37 F CB 1.349 40.138 39.000 -0.353 0.000 1.301 37 F HN -0.038 nan 8.300 nan 0.000 0.482 38 S N -0.779 115.071 115.700 0.250 0.000 2.610 38 S HA 0.215 4.685 4.470 0.000 0.000 0.273 38 S C 0.802 175.556 174.600 0.257 0.000 1.274 38 S CA -0.329 57.976 58.200 0.176 0.000 1.023 38 S CB 1.148 64.404 63.200 0.093 0.000 0.962 38 S HN 0.828 nan 8.310 nan 0.000 0.523 39 E N 0.719 121.019 120.200 0.167 0.000 2.160 39 E HA -0.285 4.065 4.350 0.000 0.000 0.195 39 E C 1.363 178.097 176.600 0.224 0.000 0.991 39 E CA 1.612 58.129 56.400 0.195 0.000 0.810 39 E CB -0.752 28.979 29.700 0.051 0.000 0.742 39 E HN 0.907 nan 8.360 nan 0.000 0.466 40 H N 0.355 119.498 119.070 0.122 0.000 2.387 40 H HA -0.063 4.494 4.556 0.000 0.000 0.299 40 H C 1.862 177.225 175.328 0.058 0.000 1.090 40 H CA 1.487 57.581 56.048 0.077 0.000 1.332 40 H CB 0.213 30.007 29.762 0.053 0.000 1.386 40 H HN 0.214 nan 8.280 nan 0.000 0.516 41 T N -0.322 114.335 114.554 0.171 0.000 2.701 41 T HA -0.186 4.164 4.350 0.000 0.000 0.263 41 T C 1.540 176.204 174.700 -0.061 0.000 1.040 41 T CA 1.164 63.257 62.100 -0.012 0.000 1.147 41 T CB -0.503 68.289 68.868 -0.126 0.000 0.865 41 T HN 0.461 nan 8.240 nan 0.000 0.426 42 W N 1.832 123.126 121.300 -0.011 0.000 2.338 42 W HA -0.046 4.614 4.660 0.000 0.000 0.304 42 W C 2.626 179.132 176.519 -0.022 0.000 1.212 42 W CA 0.598 57.918 57.345 -0.042 0.000 1.264 42 W CB -0.078 29.370 29.460 -0.020 0.000 1.142 42 W HN 0.080 nan 8.180 nan 0.000 0.512 43 K N -0.611 119.944 120.400 0.258 0.000 2.103 43 K HA -0.199 4.121 4.320 0.000 0.000 0.207 43 K C 1.849 178.504 176.600 0.092 0.000 1.048 43 K CA 1.189 57.570 56.287 0.157 0.000 0.930 43 K CB -0.390 32.199 32.500 0.148 0.000 0.716 43 K HN 0.156 nan 8.250 nan 0.000 0.444 44 M N 0.357 119.990 119.600 0.055 0.000 2.254 44 M HA -0.095 4.385 4.480 0.000 0.000 0.265 44 M C 2.094 178.371 176.300 -0.038 0.000 1.066 44 M CA 0.831 56.127 55.300 -0.007 0.000 1.123 44 M CB -0.886 31.693 32.600 -0.035 0.000 1.388 44 M HN 0.078 nan 8.290 nan 0.000 0.425 45 L N 0.604 121.807 121.223 -0.034 0.000 2.005 45 L HA -0.107 4.233 4.340 0.000 0.000 0.207 45 L C 2.055 178.944 176.870 0.033 0.000 1.072 45 L CA 1.809 56.619 54.840 -0.049 0.000 0.744 45 L CB -1.056 40.951 42.059 -0.087 0.000 0.895 45 L HN 0.244 nan 8.230 nan 0.000 0.433 46 L N -1.022 120.263 121.223 0.105 0.000 2.127 46 L HA -0.199 4.141 4.340 0.000 0.000 0.211 46 L C 2.658 179.569 176.870 0.069 0.000 1.089 46 L CA 1.436 56.343 54.840 0.110 0.000 0.757 46 L CB -0.883 41.249 42.059 0.121 0.000 0.899 46 L HN 0.361 nan 8.230 nan 0.000 0.434 47 S N -0.427 115.297 115.700 0.041 0.000 2.383 47 S HA -0.108 4.362 4.470 0.000 0.000 0.227 47 S C 1.894 176.498 174.600 0.007 0.000 1.026 47 S CA 0.946 59.163 58.200 0.027 0.000 0.981 47 S CB 0.022 63.229 63.200 0.012 0.000 0.818 47 S HN 0.204 nan 8.310 nan 0.000 0.472 48 V N 0.629 120.505 119.914 -0.063 0.000 2.591 48 V HA -0.124 3.996 4.120 0.000 0.000 0.249 48 V C 2.461 178.613 176.094 0.097 0.000 1.053 48 V CA 1.348 63.578 62.300 -0.117 0.000 1.068 48 V CB -0.872 30.792 31.823 -0.265 0.000 0.689 48 V HN 0.615 nan 8.190 nan 0.000 0.462 49 C N -0.102 119.275 119.300 0.127 0.000 2.432 49 C HA -0.127 4.333 4.460 0.000 0.000 0.277 49 C C 2.900 177.986 174.990 0.159 0.000 1.249 49 C CA 0.790 59.966 59.018 0.264 0.000 1.725 49 C CB -1.115 26.791 27.740 0.278 0.000 2.028 49 C HN 0.485 nan 8.230 nan 0.000 0.477 50 R N 0.667 121.213 120.500 0.077 0.000 2.091 50 R HA -0.154 4.186 4.340 0.000 0.000 0.238 50 R C 2.533 178.888 176.300 0.092 0.000 1.136 50 R CA 1.759 57.870 56.100 0.019 0.000 0.959 50 R CB -0.623 29.696 30.300 0.033 0.000 0.856 50 R HN 0.580 nan 8.270 nan 0.000 0.437 51 S N 0.369 116.189 115.700 0.200 0.000 2.355 51 S HA -0.182 4.288 4.470 0.000 0.000 0.222 51 S C 1.650 176.500 174.600 0.416 0.000 1.031 51 S CA 0.952 59.365 58.200 0.355 0.000 0.993 51 S CB -0.353 63.147 63.200 0.501 0.000 0.859 51 S HN 0.585 nan 8.310 nan 0.000 0.453 52 W N 1.944 123.295 121.300 0.085 0.000 2.329 52 W HA -0.225 4.435 4.660 0.000 0.000 0.324 52 W C 2.427 178.974 176.519 0.047 0.000 1.222 52 W CA 1.456 58.726 57.345 -0.126 0.000 1.270 52 W CB -0.886 28.522 29.460 -0.087 0.000 1.167 52 W HN 0.459 nan 8.180 nan 0.000 0.467 53 A N 1.184 123.947 122.820 -0.095 0.000 1.927 53 A HA -0.233 4.087 4.320 0.000 0.000 0.220 53 A C 2.095 179.478 177.584 -0.335 0.000 1.185 53 A CA 3.179 54.922 52.037 -0.489 0.000 0.639 53 A CB -1.480 17.004 19.000 -0.859 0.000 0.820 53 A HN 0.475 nan 8.150 nan 0.000 0.451 54 A N -2.060 120.673 122.820 -0.145 0.000 1.930 54 A HA -0.120 4.200 4.320 0.000 0.000 0.217 54 A C 1.991 179.533 177.584 -0.069 0.000 1.175 54 A CA 1.495 53.480 52.037 -0.087 0.000 0.627 54 A CB -0.829 18.179 19.000 0.013 0.000 0.815 54 A HN 0.902 nan 8.150 nan 0.000 0.443 55 W N -0.287 120.926 121.300 -0.145 0.000 2.402 55 W HA -0.156 4.505 4.660 0.000 0.000 0.286 55 W C 2.160 178.500 176.519 -0.299 0.000 1.221 55 W CA 1.332 58.564 57.345 -0.187 0.000 1.257 55 W CB -0.443 29.008 29.460 -0.015 0.000 1.120 55 W HN 0.331 nan 8.180 nan 0.000 0.551 56 C N 1.408 120.500 119.300 -0.346 0.000 2.473 56 C HA -0.170 4.290 4.460 0.000 0.000 0.279 56 C C 2.794 177.497 174.990 -0.478 0.000 1.250 56 C CA 1.488 60.180 59.018 -0.544 0.000 1.713 56 C CB -1.002 26.395 27.740 -0.571 0.000 2.066 56 C HN 0.236 nan 8.230 nan 0.000 0.474 57 K N 0.824 121.011 120.400 -0.355 0.000 2.103 57 K HA -0.154 4.166 4.320 0.000 0.000 0.207 57 K C 1.764 178.189 176.600 -0.292 0.000 1.048 57 K CA 1.072 57.197 56.287 -0.271 0.000 0.930 57 K CB -1.061 31.304 32.500 -0.224 0.000 0.716 57 K HN 0.447 nan 8.250 nan 0.000 0.444 58 L N 1.981 122.994 121.223 -0.350 0.000 2.093 58 L HA -0.071 4.269 4.340 0.000 0.000 0.208 58 L C 1.321 177.930 176.870 -0.436 0.000 1.085 58 L CA 1.725 56.357 54.840 -0.346 0.000 0.755 58 L CB -0.284 41.572 42.059 -0.338 0.000 0.904 58 L HN 0.180 nan 8.230 nan 0.000 0.435 59 N N 0.284 118.580 118.700 -0.675 0.000 2.236 59 N HA 0.031 4.771 4.740 0.000 0.000 0.196 59 N C -0.595 174.648 175.510 -0.444 0.000 1.114 59 N CA 0.396 53.046 53.050 -0.668 0.000 0.859 59 N CB 0.117 37.881 38.487 -1.205 0.000 0.982 59 N HN 0.397 nan 8.380 nan 0.000 0.493 60 N N 1.900 120.381 118.700 -0.365 0.000 2.688 60 N HA -0.130 4.610 4.740 0.000 0.000 0.261 60 N C -1.128 174.273 175.510 -0.181 0.000 1.116 60 N CA 0.716 53.633 53.050 -0.223 0.000 0.689 60 N CB -0.961 37.433 38.487 -0.156 0.000 0.882 60 N HN 0.409 nan 8.380 nan 0.000 0.554 61 R N -0.089 120.294 120.500 -0.196 0.000 2.604 61 R HA 0.321 4.661 4.340 0.000 0.000 0.281 61 R C 0.068 176.347 176.300 -0.034 0.000 1.020 61 R CA -1.053 54.996 56.100 -0.085 0.000 0.899 61 R CB 1.352 31.618 30.300 -0.056 0.000 1.205 61 R HN 0.087 nan 8.270 nan 0.000 0.450 62 K N 2.773 123.211 120.400 0.064 0.000 2.416 62 K HA 0.018 4.338 4.320 0.000 0.000 0.283 62 K C 0.815 177.550 176.600 0.224 0.000 1.037 62 K CA -0.277 56.097 56.287 0.145 0.000 0.995 62 K CB 0.484 33.062 32.500 0.130 0.000 0.938 62 K HN 0.850 nan 8.250 nan 0.000 0.475 63 W N 3.599 124.907 121.300 0.014 0.000 3.256 63 W HA 0.261 4.921 4.660 0.000 0.000 0.269 63 W C -1.190 175.686 176.519 0.595 0.000 1.310 63 W CA -0.568 56.814 57.345 0.062 0.000 1.673 63 W CB -0.301 28.985 29.460 -0.290 0.000 1.115 63 W HN 0.308 nan 8.180 nan 0.000 0.686 64 F N 2.919 122.704 119.950 -0.274 0.000 2.881 64 F HA 0.410 4.937 4.527 0.000 0.000 0.348 64 F C -2.707 172.984 175.800 -0.182 0.000 1.240 64 F CA -3.369 54.392 58.000 -0.398 0.000 1.130 64 F CB 0.244 38.594 39.000 -1.083 0.000 1.417 64 F HN -0.314 nan 8.300 nan 0.000 0.585 65 P HA 0.558 nan 4.420 nan 0.000 0.280 65 P C -0.847 176.726 177.300 0.456 0.000 1.244 65 P CA -0.409 62.910 63.100 0.365 0.000 0.784 65 P CB 1.012 32.792 31.700 0.135 0.000 0.913 66 A N 2.476 125.677 122.820 0.636 0.000 2.477 66 A HA 0.176 4.496 4.320 0.000 0.000 0.246 66 A C 0.193 177.908 177.584 0.218 0.000 1.078 66 A CA -0.072 52.221 52.037 0.427 0.000 0.770 66 A CB -0.252 18.844 19.000 0.160 0.000 1.011 66 A HN 0.593 nan 8.150 nan 0.000 0.494 67 E N 2.729 123.080 120.200 0.253 0.000 2.231 67 E HA 0.346 4.696 4.350 0.000 0.000 0.277 67 E C -1.688 174.991 176.600 0.132 0.000 0.999 67 E CA -1.797 54.699 56.400 0.160 0.000 0.827 67 E CB 1.284 31.080 29.700 0.162 0.000 1.101 67 E HN 0.399 nan 8.360 nan 0.000 0.393 68 P HA -0.282 nan 4.420 nan 0.000 0.216 68 P C 0.751 178.101 177.300 0.083 0.000 1.167 68 P CA 1.434 64.562 63.100 0.047 0.000 0.933 68 P CB 0.296 32.018 31.700 0.036 0.000 0.793 69 E N -1.044 119.220 120.200 0.106 0.000 2.118 69 E HA -0.179 4.171 4.350 0.000 0.000 0.195 69 E C 1.731 178.450 176.600 0.199 0.000 0.992 69 E CA 1.382 57.859 56.400 0.128 0.000 0.804 69 E CB -0.659 29.111 29.700 0.117 0.000 0.741 69 E HN 0.234 nan 8.360 nan 0.000 0.458 70 D N -0.753 119.807 120.400 0.267 0.000 2.097 70 D HA -0.127 4.513 4.640 0.000 0.000 0.195 70 D C 1.975 178.540 176.300 0.443 0.000 0.989 70 D CA 1.093 55.359 54.000 0.444 0.000 0.827 70 D CB -0.290 40.818 40.800 0.513 0.000 0.966 70 D HN 0.091 nan 8.370 nan 0.000 0.456 71 V N 1.019 121.112 119.914 0.298 0.000 2.343 71 V HA -0.214 3.906 4.120 0.000 0.000 0.247 71 V C 2.546 178.686 176.094 0.078 0.000 1.051 71 V CA 1.602 63.955 62.300 0.088 0.000 1.036 71 V CB -0.534 31.223 31.823 -0.110 0.000 0.654 71 V HN 0.127 nan 8.190 nan 0.000 0.451 72 R N 0.312 120.858 120.500 0.077 0.000 2.083 72 R HA -0.211 4.129 4.340 0.000 0.000 0.237 72 R C 2.033 178.368 176.300 0.058 0.000 1.137 72 R CA 2.214 58.343 56.100 0.049 0.000 0.951 72 R CB -0.404 29.930 30.300 0.057 0.000 0.851 72 R HN 0.476 nan 8.270 nan 0.000 0.434 73 D N -0.610 119.863 120.400 0.122 0.000 2.178 73 D HA -0.187 4.453 4.640 0.000 0.000 0.201 73 D C 1.509 177.798 176.300 -0.019 0.000 0.980 73 D CA 1.054 55.149 54.000 0.158 0.000 0.842 73 D CB -0.301 40.722 40.800 0.373 0.000 0.948 73 D HN 0.334 nan 8.370 nan 0.000 0.472 74 Y N 1.146 121.170 120.300 -0.460 0.000 2.220 74 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 74 Y C 2.046 177.788 175.900 -0.265 0.000 1.129 74 Y CA 1.113 58.728 58.100 -0.809 0.000 1.161 74 Y CB -0.369 37.704 38.460 -0.646 0.000 0.997 74 Y HN -0.103 nan 8.280 nan 0.000 0.522 75 L N -0.403 120.697 121.223 -0.205 0.000 2.083 75 L HA -0.235 4.105 4.340 0.000 0.000 0.209 75 L C 2.387 179.122 176.870 -0.225 0.000 1.083 75 L CA 1.157 55.843 54.840 -0.257 0.000 0.752 75 L CB -0.597 41.392 42.059 -0.117 0.000 0.899 75 L HN 0.281 nan 8.230 nan 0.000 0.433 76 L N -1.480 119.673 121.223 -0.117 0.000 2.217 76 L HA -0.220 4.120 4.340 0.000 0.000 0.211 76 L C 2.577 179.410 176.870 -0.062 0.000 1.107 76 L CA 0.875 55.676 54.840 -0.065 0.000 0.783 76 L CB -0.426 41.638 42.059 0.009 0.000 0.919 76 L HN 0.282 nan 8.230 nan 0.000 0.442 77 Y N 0.358 120.533 120.300 -0.208 0.000 2.263 77 Y HA -0.155 4.395 4.550 0.000 0.000 0.292 77 Y C 2.147 177.893 175.900 -0.256 0.000 1.130 77 Y CA 1.265 59.263 58.100 -0.170 0.000 1.179 77 Y CB -0.165 38.194 38.460 -0.168 0.000 0.998 77 Y HN -0.007 nan 8.280 nan 0.000 0.532 78 L N 0.401 121.212 121.223 -0.686 0.000 2.093 78 L HA -0.197 4.143 4.340 0.000 0.000 0.208 78 L C 2.716 179.300 176.870 -0.478 0.000 1.085 78 L CA 1.718 56.104 54.840 -0.756 0.000 0.755 78 L CB -0.604 41.002 42.059 -0.755 0.000 0.904 78 L HN 0.346 nan 8.230 nan 0.000 0.435 79 Q N 0.311 119.912 119.800 -0.333 0.000 2.046 79 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 79 Q C 2.267 178.154 176.000 -0.188 0.000 0.975 79 Q CA 1.706 57.378 55.803 -0.218 0.000 0.836 79 Q CB -0.030 28.618 28.738 -0.149 0.000 0.896 79 Q HN 0.497 nan 8.270 nan 0.000 0.428 80 A N 0.889 123.602 122.820 -0.177 0.000 2.019 80 A HA -0.115 4.205 4.320 0.000 0.000 0.219 80 A C 1.961 179.443 177.584 -0.170 0.000 1.164 80 A CA 0.915 52.879 52.037 -0.122 0.000 0.644 80 A CB -0.399 18.571 19.000 -0.049 0.000 0.805 80 A HN 0.287 nan 8.150 nan 0.000 0.449 81 R N -1.168 119.148 120.500 -0.307 0.000 2.339 81 R HA 0.024 4.364 4.340 0.000 0.000 0.199 81 R C 1.265 177.437 176.300 -0.213 0.000 1.018 81 R CA 0.627 56.536 56.100 -0.318 0.000 1.036 81 R CB -0.352 29.619 30.300 -0.547 0.000 0.899 81 R HN 0.734 nan 8.270 nan 0.000 0.473 82 G N 0.917 109.607 108.800 -0.182 0.000 2.143 82 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 82 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 82 G C 0.099 174.916 174.900 -0.139 0.000 0.991 82 G CA -0.140 44.880 45.100 -0.134 0.000 0.689 82 G HN 0.188 nan 8.290 nan 0.000 0.522 83 L N 0.437 121.548 121.223 -0.186 0.000 2.417 83 L HA 0.601 4.941 4.340 0.000 0.000 0.268 83 L C 1.309 178.097 176.870 -0.138 0.000 1.158 83 L CA -0.208 54.527 54.840 -0.175 0.000 0.819 83 L CB 0.951 42.856 42.059 -0.256 0.000 1.112 83 L HN 0.345 nan 8.230 nan 0.000 0.458 84 A N 2.528 125.287 122.820 -0.101 0.000 2.406 84 A HA 0.246 4.566 4.320 0.000 0.000 0.243 84 A C 1.223 178.760 177.584 -0.079 0.000 1.082 84 A CA -0.496 51.497 52.037 -0.074 0.000 0.786 84 A CB 0.605 19.576 19.000 -0.048 0.000 1.029 84 A HN 0.608 nan 8.150 nan 0.000 0.495 85 V N 1.953 121.828 119.914 -0.064 0.000 2.380 85 V HA -0.234 3.886 4.120 0.000 0.000 0.251 85 V C 2.548 178.613 176.094 -0.049 0.000 1.063 85 V CA 2.322 64.586 62.300 -0.061 0.000 1.055 85 V CB -0.759 31.036 31.823 -0.047 0.000 0.657 85 V HN 0.934 nan 8.190 nan 0.000 0.455 86 K N -0.220 120.160 120.400 -0.034 0.000 2.097 86 K HA -0.143 4.177 4.320 0.000 0.000 0.205 86 K C 2.271 178.864 176.600 -0.012 0.000 1.050 86 K CA 1.778 58.053 56.287 -0.020 0.000 0.938 86 K CB -0.370 32.124 32.500 -0.011 0.000 0.718 86 K HN 0.521 nan 8.250 nan 0.000 0.442 87 T N 1.706 116.247 114.554 -0.022 0.000 2.708 87 T HA -0.085 4.265 4.350 0.000 0.000 0.266 87 T C 1.926 176.629 174.700 0.004 0.000 1.037 87 T CA 1.152 63.254 62.100 0.002 0.000 1.146 87 T CB -0.098 68.743 68.868 -0.045 0.000 0.865 87 T HN 0.170 nan 8.240 nan 0.000 0.435 88 I N 0.674 121.190 120.570 -0.090 0.000 2.394 88 I HA -0.172 3.998 4.170 0.000 0.000 0.251 88 I C 2.729 178.828 176.117 -0.030 0.000 1.136 88 I CA 1.196 62.419 61.300 -0.129 0.000 1.425 88 I CB -0.304 37.597 38.000 -0.166 0.000 1.079 88 I HN 0.229 nan 8.210 nan 0.000 0.425 89 Q N 0.412 120.200 119.800 -0.021 0.000 2.172 89 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 89 Q C 2.146 178.151 176.000 0.008 0.000 0.964 89 Q CA 1.483 57.278 55.803 -0.014 0.000 0.855 89 Q CB 0.011 28.736 28.738 -0.022 0.000 0.918 89 Q HN 0.499 nan 8.270 nan 0.000 0.444 90 Q N -1.013 118.809 119.800 0.036 0.000 2.224 90 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 90 Q C 1.353 177.379 176.000 0.043 0.000 0.970 90 Q CA 1.619 57.441 55.803 0.031 0.000 0.865 90 Q CB -0.165 28.599 28.738 0.044 0.000 0.922 90 Q HN 0.522 nan 8.270 nan 0.000 0.445 91 H N -0.308 118.745 119.070 -0.027 0.000 2.363 91 H HA 0.008 4.564 4.556 0.000 0.000 0.301 91 H C 1.905 177.215 175.328 -0.031 0.000 1.074 91 H CA 1.322 57.379 56.048 0.015 0.000 1.354 91 H CB 0.252 30.057 29.762 0.072 0.000 1.397 91 H HN 0.309 nan 8.280 nan 0.000 0.516 92 L N 0.458 121.719 121.223 0.063 0.000 2.156 92 L HA -0.040 4.300 4.340 0.000 0.000 0.208 92 L C 2.460 179.281 176.870 -0.082 0.000 1.095 92 L CA 0.925 55.738 54.840 -0.046 0.000 0.770 92 L CB -0.473 41.557 42.059 -0.049 0.000 0.914 92 L HN 0.243 nan 8.230 nan 0.000 0.439 93 G N -0.691 108.075 108.800 -0.057 0.000 2.552 93 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 93 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 93 G C 1.278 176.115 174.900 -0.105 0.000 1.240 93 G CA 0.349 45.404 45.100 -0.074 0.000 0.796 93 G HN 0.324 nan 8.290 nan 0.000 0.568 94 Q N -0.182 119.545 119.800 -0.122 0.000 2.077 94 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 94 Q C 2.670 178.584 176.000 -0.144 0.000 0.989 94 Q CA 0.871 56.581 55.803 -0.153 0.000 0.853 94 Q CB -0.761 27.880 28.738 -0.160 0.000 0.907 94 Q HN 0.339 nan 8.270 nan 0.000 0.418 95 L N 1.769 122.892 121.223 -0.166 0.000 2.081 95 L HA -0.187 4.153 4.340 0.000 0.000 0.212 95 L C 1.876 178.666 176.870 -0.132 0.000 1.080 95 L CA 1.588 56.295 54.840 -0.221 0.000 0.754 95 L CB -1.018 40.806 42.059 -0.391 0.000 0.893 95 L HN 0.235 nan 8.230 nan 0.000 0.433 96 N N -1.496 117.129 118.700 -0.125 0.000 2.171 96 N HA -0.138 4.602 4.740 0.000 0.000 0.184 96 N C 1.857 177.356 175.510 -0.017 0.000 1.021 96 N CA 0.950 53.955 53.050 -0.075 0.000 0.854 96 N CB -0.160 38.280 38.487 -0.080 0.000 0.994 96 N HN 0.330 nan 8.380 nan 0.000 0.426 97 M N 0.741 120.304 119.600 -0.061 0.000 2.180 97 M HA -0.217 4.263 4.480 0.000 0.000 0.260 97 M C 1.908 178.191 176.300 -0.029 0.000 1.071 97 M CA 1.566 56.823 55.300 -0.072 0.000 1.096 97 M CB -0.441 32.058 32.600 -0.168 0.000 1.276 97 M HN 0.034 nan 8.290 nan 0.000 0.426 98 L N -0.295 120.899 121.223 -0.048 0.000 2.030 98 L HA -0.343 3.997 4.340 0.000 0.000 0.222 98 L C 2.355 179.220 176.870 -0.007 0.000 1.082 98 L CA 2.225 57.032 54.840 -0.056 0.000 0.785 98 L CB -0.981 40.977 42.059 -0.168 0.000 0.895 98 L HN 0.420 nan 8.230 nan 0.000 0.439 99 H N -1.473 117.587 119.070 -0.016 0.000 2.326 99 H HA -0.124 4.433 4.556 0.000 0.000 0.301 99 H C 2.278 177.630 175.328 0.040 0.000 1.081 99 H CA 1.719 57.802 56.048 0.057 0.000 1.334 99 H CB -0.171 29.605 29.762 0.023 0.000 1.385 99 H HN 0.270 nan 8.280 nan 0.000 0.504 100 R N 1.038 121.616 120.500 0.129 0.000 2.091 100 R HA -0.102 4.238 4.340 0.000 0.000 0.238 100 R C 1.967 178.301 176.300 0.057 0.000 1.136 100 R CA 1.339 57.482 56.100 0.072 0.000 0.959 100 R CB -0.055 30.270 30.300 0.042 0.000 0.856 100 R HN 0.163 nan 8.270 nan 0.000 0.437 101 R N 1.119 121.651 120.500 0.053 0.000 2.070 101 R HA 0.014 4.354 4.340 0.000 0.000 0.232 101 R C 1.063 177.399 176.300 0.060 0.000 1.138 101 R CA 1.399 57.534 56.100 0.059 0.000 0.936 101 R CB -0.531 29.806 30.300 0.062 0.000 0.839 101 R HN 0.256 nan 8.270 nan 0.000 0.429 102 S N -0.653 115.083 115.700 0.060 0.000 2.612 102 S HA 0.102 4.572 4.470 0.000 0.000 0.253 102 S C 1.280 175.895 174.600 0.024 0.000 1.346 102 S CA 0.009 58.236 58.200 0.045 0.000 0.976 102 S CB 0.585 63.816 63.200 0.053 0.000 0.949 102 S HN 0.501 nan 8.310 nan 0.000 0.584 103 G N -0.357 108.442 108.800 -0.003 0.000 3.061 103 G HA2 0.250 4.210 3.960 0.000 0.000 0.208 103 G HA3 0.250 4.210 3.960 0.000 0.000 0.208 103 G C 0.016 174.918 174.900 0.003 0.000 1.175 103 G CA 0.082 45.181 45.100 -0.002 0.000 0.812 103 G HN 0.386 nan 8.290 nan 0.000 0.523 104 L N 0.680 121.912 121.223 0.014 0.000 2.360 104 L HA 0.449 4.789 4.340 0.000 0.000 0.271 104 L C -1.966 174.980 176.870 0.127 0.000 1.057 104 L CA -2.533 52.344 54.840 0.063 0.000 0.803 104 L CB 1.373 43.471 42.059 0.064 0.000 1.207 104 L HN -0.177 nan 8.230 nan 0.000 0.445 105 P HA 0.153 nan 4.420 nan 0.000 0.275 105 P C -1.310 176.046 177.300 0.094 0.000 1.228 105 P CA -0.501 62.652 63.100 0.089 0.000 0.786 105 P CB 0.515 32.248 31.700 0.055 0.000 0.927 106 R N 3.990 124.511 120.500 0.035 0.000 2.298 106 R HA 0.238 4.578 4.340 0.000 0.000 0.310 106 R C -1.441 174.801 176.300 -0.096 0.000 1.068 106 R CA -1.683 54.398 56.100 -0.031 0.000 0.957 106 R CB -0.241 30.046 30.300 -0.021 0.000 1.003 106 R HN 0.363 nan 8.270 nan 0.000 0.454 107 P HA -0.194 nan 4.420 nan 0.000 0.220 107 P C 0.658 177.895 177.300 -0.105 0.000 1.144 107 P CA 1.240 64.236 63.100 -0.174 0.000 0.800 107 P CB 0.234 31.770 31.700 -0.274 0.000 0.772 108 S N -0.118 115.525 115.700 -0.096 0.000 2.419 108 S HA -0.100 4.370 4.470 0.000 0.000 0.233 108 S C 1.184 175.759 174.600 -0.042 0.000 1.016 108 S CA 1.170 59.332 58.200 -0.064 0.000 0.974 108 S CB -0.733 62.432 63.200 -0.058 0.000 0.786 108 S HN 0.245 nan 8.310 nan 0.000 0.492 109 D N 1.685 122.064 120.400 -0.036 0.000 2.352 109 D HA 0.046 4.686 4.640 0.000 0.000 0.232 109 D C 0.611 176.901 176.300 -0.016 0.000 1.055 109 D CA 0.137 54.125 54.000 -0.020 0.000 0.891 109 D CB -0.106 40.687 40.800 -0.012 0.000 0.897 109 D HN 0.414 nan 8.370 nan 0.000 0.529 110 S N -0.161 115.526 115.700 -0.021 0.000 2.541 110 S HA 0.200 4.670 4.470 0.000 0.000 0.283 110 S C 1.042 175.637 174.600 -0.009 0.000 1.196 110 S CA -0.781 57.413 58.200 -0.011 0.000 1.062 110 S CB 2.433 65.626 63.200 -0.012 0.000 1.009 110 S HN -0.210 nan 8.310 nan 0.000 0.502 111 N N 2.585 121.284 118.700 -0.002 0.000 2.061 111 N HA -0.146 4.594 4.740 0.000 0.000 0.193 111 N C 1.913 177.423 175.510 0.000 0.000 1.030 111 N CA 2.120 55.170 53.050 -0.000 0.000 0.856 111 N CB -0.977 37.513 38.487 0.004 0.000 1.023 111 N HN 0.845 nan 8.380 nan 0.000 0.424 112 A N 0.091 122.914 122.820 0.006 0.000 1.865 112 A HA -0.104 4.216 4.320 0.000 0.000 0.217 112 A C 2.560 180.145 177.584 0.001 0.000 1.191 112 A CA 1.902 53.945 52.037 0.010 0.000 0.623 112 A CB -1.030 17.984 19.000 0.022 0.000 0.826 112 A HN 0.170 nan 8.150 nan 0.000 0.444 113 V N 0.187 120.097 119.914 -0.008 0.000 2.343 113 V HA -0.233 3.887 4.120 0.000 0.000 0.247 113 V C 2.814 178.893 176.094 -0.025 0.000 1.051 113 V CA 2.331 64.618 62.300 -0.022 0.000 1.036 113 V CB -0.843 30.954 31.823 -0.043 0.000 0.654 113 V HN 0.594 nan 8.190 nan 0.000 0.451 114 S N 0.190 115.877 115.700 -0.022 0.000 2.359 114 S HA -0.167 4.303 4.470 0.000 0.000 0.224 114 S C 1.916 176.506 174.600 -0.017 0.000 1.035 114 S CA 1.611 59.799 58.200 -0.021 0.000 1.018 114 S CB -0.404 62.786 63.200 -0.016 0.000 0.876 114 S HN 0.467 nan 8.310 nan 0.000 0.448 115 L N 1.519 122.734 121.223 -0.012 0.000 2.056 115 L HA -0.105 4.235 4.340 0.000 0.000 0.207 115 L C 2.532 179.395 176.870 -0.012 0.000 1.078 115 L CA 1.044 55.879 54.840 -0.009 0.000 0.749 115 L CB -0.910 41.147 42.059 -0.003 0.000 0.901 115 L HN 0.291 nan 8.230 nan 0.000 0.433 116 V N -3.722 116.185 119.914 -0.013 0.000 2.295 116 V HA -0.280 3.840 4.120 0.000 0.000 0.246 116 V C 2.550 178.626 176.094 -0.030 0.000 1.049 116 V CA 1.227 63.516 62.300 -0.018 0.000 1.024 116 V CB -0.741 31.071 31.823 -0.018 0.000 0.648 116 V HN 0.294 nan 8.190 nan 0.000 0.447 117 M N 0.061 119.641 119.600 -0.034 0.000 2.108 117 M HA -0.128 4.352 4.480 0.000 0.000 0.261 117 M C 2.359 178.639 176.300 -0.034 0.000 1.066 117 M CA 1.731 57.007 55.300 -0.040 0.000 1.107 117 M CB -1.341 31.235 32.600 -0.040 0.000 1.356 117 M HN 0.369 nan 8.290 nan 0.000 0.406 118 R N 0.047 120.531 120.500 -0.027 0.000 2.080 118 R HA -0.189 4.151 4.340 0.000 0.000 0.236 118 R C 2.327 178.614 176.300 -0.023 0.000 1.137 118 R CA 2.135 58.222 56.100 -0.023 0.000 0.943 118 R CB -0.214 30.075 30.300 -0.018 0.000 0.846 118 R HN 0.486 nan 8.270 nan 0.000 0.431 119 R N -0.057 120.430 120.500 -0.021 0.000 2.092 119 R HA -0.062 4.278 4.340 0.000 0.000 0.231 119 R C 2.166 178.450 176.300 -0.027 0.000 1.119 119 R CA 1.475 57.563 56.100 -0.021 0.000 0.970 119 R CB -0.651 29.640 30.300 -0.016 0.000 0.864 119 R HN 0.232 nan 8.270 nan 0.000 0.440 120 I N 1.096 121.645 120.570 -0.034 0.000 2.226 120 I HA -0.235 3.935 4.170 0.000 0.000 0.245 120 I C 3.021 179.111 176.117 -0.045 0.000 1.100 120 I CA 1.380 62.653 61.300 -0.046 0.000 1.374 120 I CB -0.242 37.722 38.000 -0.060 0.000 1.057 120 I HN 0.228 nan 8.210 nan 0.000 0.413 121 R N 1.518 121.994 120.500 -0.040 0.000 2.094 121 R HA -0.240 4.100 4.340 0.000 0.000 0.239 121 R C 2.282 178.563 176.300 -0.031 0.000 1.137 121 R CA 2.249 58.328 56.100 -0.036 0.000 0.943 121 R CB -0.124 30.157 30.300 -0.031 0.000 0.850 121 R HN 0.406 nan 8.270 nan 0.000 0.433 122 K N -0.509 119.875 120.400 -0.027 0.000 2.228 122 K HA -0.054 4.266 4.320 0.000 0.000 0.202 122 K C 1.758 178.344 176.600 -0.024 0.000 1.051 122 K CA 1.233 57.506 56.287 -0.023 0.000 0.960 122 K CB -0.020 32.468 32.500 -0.019 0.000 0.743 122 K HN 0.246 nan 8.250 nan 0.000 0.458 123 E N 1.252 121.436 120.200 -0.026 0.000 2.051 123 E HA -0.142 4.208 4.350 0.000 0.000 0.192 123 E C 1.641 178.223 176.600 -0.030 0.000 0.991 123 E CA 1.314 57.698 56.400 -0.026 0.000 0.799 123 E CB -0.020 29.663 29.700 -0.029 0.000 0.748 123 E HN 0.339 nan 8.360 nan 0.000 0.449 124 N N -0.123 118.555 118.700 -0.036 0.000 2.142 124 N HA -0.126 4.614 4.740 0.000 0.000 0.186 124 N C 1.739 177.230 175.510 -0.031 0.000 1.023 124 N CA 0.769 53.795 53.050 -0.039 0.000 0.852 124 N CB -0.145 38.313 38.487 -0.048 0.000 0.998 124 N HN -0.037 nan 8.380 nan 0.000 0.424 125 V N 0.938 120.835 119.914 -0.028 0.000 2.407 125 V HA -0.191 3.929 4.120 0.000 0.000 0.248 125 V C 1.536 177.618 176.094 -0.021 0.000 1.055 125 V CA 1.585 63.871 62.300 -0.023 0.000 1.049 125 V CB -0.517 31.293 31.823 -0.022 0.000 0.662 125 V HN 0.218 nan 8.190 nan 0.000 0.455 126 D N 0.669 121.057 120.400 -0.020 0.000 2.123 126 D HA -0.136 4.504 4.640 0.000 0.000 0.196 126 D C 2.176 178.465 176.300 -0.018 0.000 0.992 126 D CA 1.657 55.647 54.000 -0.018 0.000 0.833 126 D CB -0.358 40.431 40.800 -0.017 0.000 0.954 126 D HN 0.420 nan 8.370 nan 0.000 0.455 127 A N -0.450 122.358 122.820 -0.021 0.000 2.125 127 A HA 0.223 4.543 4.320 0.000 0.000 0.219 127 A C 1.646 179.218 177.584 -0.019 0.000 1.156 127 A CA 1.605 53.629 52.037 -0.021 0.000 0.671 127 A CB -0.402 18.582 19.000 -0.026 0.000 0.794 127 A HN 0.371 nan 8.150 nan 0.000 0.459 128 G N -0.764 108.025 108.800 -0.019 0.000 2.215 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.198 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.198 128 G C -0.260 174.630 174.900 -0.017 0.000 1.047 128 G CA 0.187 45.277 45.100 -0.016 0.000 0.747 128 G HN 0.718 nan 8.290 nan 0.000 0.495 129 E N 0.554 120.742 120.200 -0.020 0.000 2.289 129 E HA 0.528 4.878 4.350 0.000 0.000 0.278 129 E C 0.621 177.212 176.600 -0.014 0.000 1.032 129 E CA -0.503 55.885 56.400 -0.020 0.000 0.854 129 E CB 0.452 30.136 29.700 -0.027 0.000 1.046 129 E HN 0.521 nan 8.360 nan 0.000 0.409 130 R N 2.311 122.806 120.500 -0.008 0.000 2.725 130 R HA 0.569 4.909 4.340 0.000 0.000 0.277 130 R C -1.060 175.245 176.300 0.008 0.000 0.987 130 R CA -1.056 55.043 56.100 -0.003 0.000 0.901 130 R CB 1.638 31.936 30.300 -0.003 0.000 1.207 130 R HN 0.430 nan 8.270 nan 0.000 0.463 131 A N 3.036 125.862 122.820 0.009 0.000 2.409 131 A HA 0.321 4.641 4.320 0.000 0.000 0.262 131 A C 0.007 177.606 177.584 0.026 0.000 1.113 131 A CA -0.427 51.623 52.037 0.023 0.000 0.790 131 A CB 0.354 19.364 19.000 0.016 0.000 1.046 131 A HN 0.677 nan 8.150 nan 0.000 0.496 132 K N 1.571 122.007 120.400 0.059 0.000 2.416 132 K HA 0.658 4.978 4.320 0.000 0.000 0.244 132 K C -0.437 176.085 176.600 -0.130 0.000 1.044 132 K CA -0.719 55.577 56.287 0.016 0.000 0.972 132 K CB 0.793 33.392 32.500 0.165 0.000 1.286 132 K HN 0.895 nan 8.250 nan 0.000 0.500 133 Q N -1.359 118.145 119.800 -0.494 0.000 2.575 133 Q HA 0.536 4.876 4.340 0.000 0.000 0.290 133 Q C -1.370 173.859 176.000 -1.284 0.000 0.963 133 Q CA -1.126 54.243 55.803 -0.723 0.000 0.783 133 Q CB 1.324 29.922 28.738 -0.234 0.000 1.467 133 Q HN 0.620 nan 8.270 nan 0.000 0.402 134 A N 1.144 123.377 122.820 -0.978 0.000 2.561 134 A HA 0.229 4.549 4.320 0.000 0.000 0.234 134 A C -0.077 177.329 177.584 -0.296 0.000 1.055 134 A CA -0.287 51.426 52.037 -0.540 0.000 0.756 134 A CB -0.093 18.805 19.000 -0.170 0.000 0.986 134 A HN 0.603 nan 8.150 nan 0.000 0.505 135 L N 2.593 123.777 121.223 -0.065 0.000 2.455 135 L HA 0.429 4.769 4.340 0.000 0.000 0.272 135 L C 0.878 177.860 176.870 0.187 0.000 1.174 135 L CA 0.647 55.512 54.840 0.042 0.000 0.869 135 L CB 0.220 42.290 42.059 0.018 0.000 1.130 135 L HN 0.874 nan 8.230 nan 0.000 0.474 136 A N 5.302 128.200 122.820 0.131 0.000 2.520 136 A HA 0.167 4.487 4.320 0.000 0.000 0.245 136 A C -0.531 177.239 177.584 0.311 0.000 1.072 136 A CA 0.029 52.147 52.037 0.135 0.000 0.761 136 A CB -0.497 18.543 19.000 0.066 0.000 1.004 136 A HN 0.664 nan 8.150 nan 0.000 0.499 137 F N 2.608 122.531 119.950 -0.045 0.000 2.359 137 F HA 0.484 5.011 4.527 0.000 0.000 0.369 137 F C 0.135 175.885 175.800 -0.083 0.000 1.084 137 F CA -0.503 57.323 58.000 -0.290 0.000 1.096 137 F CB 0.745 39.398 39.000 -0.577 0.000 1.335 137 F HN 0.759 nan 8.300 nan 0.000 0.457 138 E N 2.216 122.175 120.200 -0.401 0.000 2.504 138 E HA 0.333 4.683 4.350 0.000 0.000 0.253 138 E C 0.986 177.210 176.600 -0.627 0.000 1.151 138 E CA -0.602 55.626 56.400 -0.288 0.000 0.972 138 E CB 0.865 30.518 29.700 -0.078 0.000 1.247 138 E HN 0.549 nan 8.360 nan 0.000 0.519 139 R N 0.052 120.314 120.500 -0.396 0.000 2.091 139 R HA -0.152 4.188 4.340 0.000 0.000 0.238 139 R C 1.847 177.992 176.300 -0.259 0.000 1.136 139 R CA 2.726 58.591 56.100 -0.392 0.000 0.959 139 R CB -1.098 29.161 30.300 -0.068 0.000 0.856 139 R HN 0.722 nan 8.270 nan 0.000 0.437 140 T N -1.589 112.861 114.554 -0.174 0.000 2.833 140 T HA -0.102 4.248 4.350 0.000 0.000 0.269 140 T C 1.314 175.935 174.700 -0.132 0.000 1.054 140 T CA 1.477 63.513 62.100 -0.107 0.000 1.135 140 T CB -0.349 68.496 68.868 -0.037 0.000 0.869 140 T HN 0.239 nan 8.240 nan 0.000 0.466 141 D N 0.381 120.630 120.400 -0.253 0.000 2.123 141 D HA 0.019 4.659 4.640 0.000 0.000 0.200 141 D C 1.716 177.819 176.300 -0.330 0.000 0.976 141 D CA 0.677 54.520 54.000 -0.262 0.000 0.831 141 D CB -0.395 40.073 40.800 -0.554 0.000 0.974 141 D HN 0.347 nan 8.370 nan 0.000 0.469 142 F N 2.563 122.023 119.950 -0.816 0.000 2.134 142 F HA -0.171 4.356 4.527 0.000 0.000 0.299 142 F C 1.772 177.443 175.800 -0.215 0.000 1.097 142 F CA 1.215 58.917 58.000 -0.496 0.000 1.264 142 F CB -0.283 38.309 39.000 -0.680 0.000 1.001 142 F HN -0.218 nan 8.300 nan 0.000 0.479 143 D N -0.045 120.180 120.400 -0.291 0.000 2.104 143 D HA -0.230 4.410 4.640 0.000 0.000 0.194 143 D C 2.284 178.466 176.300 -0.197 0.000 0.994 143 D CA 1.450 55.277 54.000 -0.288 0.000 0.830 143 D CB -0.587 40.114 40.800 -0.165 0.000 0.959 143 D HN 0.449 nan 8.370 nan 0.000 0.452 144 Q N 0.421 120.157 119.800 -0.106 0.000 2.002 144 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 144 Q C 2.247 178.231 176.000 -0.025 0.000 0.988 144 Q CA 1.581 57.360 55.803 -0.040 0.000 0.843 144 Q CB -0.089 28.664 28.738 0.024 0.000 0.908 144 Q HN 0.078 nan 8.270 nan 0.000 0.420 145 V N 0.980 120.912 119.914 0.029 0.000 2.231 145 V HA -0.339 3.781 4.120 0.000 0.000 0.248 145 V C 2.509 178.587 176.094 -0.027 0.000 1.054 145 V CA 2.345 64.691 62.300 0.077 0.000 1.015 145 V CB -0.727 31.232 31.823 0.226 0.000 0.638 145 V HN 0.406 nan 8.190 nan 0.000 0.444 146 R N 0.175 120.571 120.500 -0.174 0.000 2.119 146 R HA -0.238 4.102 4.340 0.000 0.000 0.246 146 R C 2.690 178.905 176.300 -0.142 0.000 1.146 146 R CA 2.121 58.068 56.100 -0.255 0.000 0.962 146 R CB -0.482 29.484 30.300 -0.556 0.000 0.863 146 R HN 0.729 nan 8.270 nan 0.000 0.442 147 S N 0.481 116.105 115.700 -0.126 0.000 2.343 147 S HA -0.144 4.326 4.470 0.000 0.000 0.219 147 S C 2.101 176.674 174.600 -0.044 0.000 1.033 147 S CA 1.081 59.234 58.200 -0.079 0.000 1.014 147 S CB -0.584 62.573 63.200 -0.071 0.000 0.915 147 S HN 0.321 nan 8.310 nan 0.000 0.435 148 L N 0.076 121.281 121.223 -0.030 0.000 2.081 148 L HA -0.051 4.289 4.340 0.000 0.000 0.212 148 L C 2.557 179.426 176.870 -0.002 0.000 1.080 148 L CA 1.440 56.274 54.840 -0.011 0.000 0.754 148 L CB -0.362 41.700 42.059 0.004 0.000 0.893 148 L HN 0.420 nan 8.230 nan 0.000 0.433 149 M N -2.126 117.474 119.600 0.001 0.000 2.337 149 M HA 0.021 4.501 4.480 0.000 0.000 0.256 149 M C 1.697 178.003 176.300 0.010 0.000 1.075 149 M CA 0.300 55.608 55.300 0.014 0.000 1.024 149 M CB 0.235 32.854 32.600 0.032 0.000 1.429 149 M HN 0.081 nan 8.290 nan 0.000 0.497 150 E N 2.289 122.483 120.200 -0.011 0.000 2.108 150 E HA -0.227 4.124 4.350 0.000 0.000 0.203 150 E C 0.872 177.478 176.600 0.009 0.000 1.022 150 E CA 2.017 58.411 56.400 -0.010 0.000 0.823 150 E CB -0.001 29.680 29.700 -0.032 0.000 0.744 150 E HN 0.533 nan 8.360 nan 0.000 0.456 151 N N -0.506 118.198 118.700 0.007 0.000 2.322 151 N HA 0.043 4.783 4.740 0.000 0.000 0.194 151 N C -0.565 174.957 175.510 0.021 0.000 1.126 151 N CA 0.094 53.152 53.050 0.013 0.000 0.845 151 N CB 0.731 39.222 38.487 0.006 0.000 0.976 151 N HN -0.044 nan 8.380 nan 0.000 0.475 152 S N -0.029 115.687 115.700 0.026 0.000 2.576 152 S HA 0.054 4.524 4.470 0.000 0.000 0.276 152 S C 0.472 175.098 174.600 0.043 0.000 1.339 152 S CA -0.263 57.956 58.200 0.032 0.000 1.039 152 S CB 0.673 63.895 63.200 0.036 0.000 0.902 152 S HN 0.153 nan 8.310 nan 0.000 0.516 153 D N 2.267 122.692 120.400 0.041 0.000 2.407 153 D HA 0.090 4.730 4.640 0.000 0.000 0.208 153 D C -0.057 176.277 176.300 0.058 0.000 1.083 153 D CA 0.073 54.102 54.000 0.047 0.000 0.844 153 D CB 0.310 41.131 40.800 0.035 0.000 0.967 153 D HN 0.535 nan 8.370 nan 0.000 0.506 154 R N 1.051 121.584 120.500 0.056 0.000 2.446 154 R HA 0.032 4.372 4.340 0.000 0.000 0.314 154 R C 1.351 177.706 176.300 0.092 0.000 1.003 154 R CA -0.319 55.818 56.100 0.062 0.000 1.018 154 R CB 0.632 30.961 30.300 0.049 0.000 0.945 154 R HN 0.056 nan 8.270 nan 0.000 0.419 155 C N 3.437 122.803 119.300 0.109 0.000 2.349 155 C HA -0.245 4.215 4.460 0.000 0.000 0.274 155 C C 2.917 178.028 174.990 0.202 0.000 1.178 155 C CA 1.909 61.032 59.018 0.176 0.000 1.769 155 C CB -0.657 27.183 27.740 0.167 0.000 2.047 155 C HN 0.920 nan 8.230 nan 0.000 0.448 156 Q N -0.320 119.557 119.800 0.128 0.000 2.234 156 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 156 Q C 1.424 177.438 176.000 0.022 0.000 0.980 156 Q CA 2.352 58.191 55.803 0.061 0.000 0.869 156 Q CB -0.757 27.995 28.738 0.023 0.000 0.912 156 Q HN 0.632 nan 8.270 nan 0.000 0.436 157 D N 1.186 121.617 120.400 0.053 0.000 2.123 157 D HA 0.007 4.647 4.640 0.000 0.000 0.200 157 D C 2.153 178.494 176.300 0.069 0.000 0.976 157 D CA 0.965 54.991 54.000 0.044 0.000 0.831 157 D CB -0.186 40.644 40.800 0.051 0.000 0.974 157 D HN 0.325 nan 8.370 nan 0.000 0.469 158 I N 0.631 121.278 120.570 0.129 0.000 2.208 158 I HA -0.253 3.917 4.170 0.000 0.000 0.245 158 I C 2.636 178.874 176.117 0.203 0.000 1.097 158 I CA 0.916 62.333 61.300 0.196 0.000 1.363 158 I CB -0.177 37.986 38.000 0.271 0.000 1.051 158 I HN -0.051 nan 8.210 nan 0.000 0.413 159 R N 1.139 121.710 120.500 0.119 0.000 2.070 159 R HA -0.181 4.159 4.340 0.000 0.000 0.233 159 R C 2.041 178.188 176.300 -0.256 0.000 1.137 159 R CA 1.957 57.864 56.100 -0.322 0.000 0.945 159 R CB -0.202 29.678 30.300 -0.700 0.000 0.845 159 R HN 0.348 nan 8.270 nan 0.000 0.430 160 N N 0.733 119.321 118.700 -0.186 0.000 2.364 160 N HA -0.150 4.590 4.740 0.000 0.000 0.183 160 N C 1.655 177.156 175.510 -0.016 0.000 1.022 160 N CA 0.755 53.710 53.050 -0.159 0.000 0.883 160 N CB -0.116 38.288 38.487 -0.139 0.000 0.965 160 N HN 0.291 nan 8.380 nan 0.000 0.438 161 L N 0.042 121.297 121.223 0.053 0.000 2.127 161 L HA 0.041 4.381 4.340 0.000 0.000 0.203 161 L C 2.121 179.105 176.870 0.189 0.000 1.080 161 L CA 0.639 55.561 54.840 0.137 0.000 0.768 161 L CB -0.288 41.850 42.059 0.131 0.000 0.924 161 L HN 0.101 nan 8.230 nan 0.000 0.444 162 A N -0.104 122.830 122.820 0.190 0.000 1.908 162 A HA -0.309 4.011 4.320 0.000 0.000 0.218 162 A C 2.100 179.843 177.584 0.266 0.000 1.181 162 A CA 1.808 54.000 52.037 0.258 0.000 0.627 162 A CB -0.923 18.273 19.000 0.327 0.000 0.818 162 A HN 0.482 nan 8.150 nan 0.000 0.445 163 F N 0.816 120.751 119.950 -0.024 0.000 2.069 163 F HA -0.166 4.361 4.527 0.000 0.000 0.298 163 F C 1.869 177.524 175.800 -0.241 0.000 1.113 163 F CA 1.939 59.758 58.000 -0.301 0.000 1.214 163 F CB -0.449 38.016 39.000 -0.892 0.000 0.978 163 F HN 0.133 nan 8.300 nan 0.000 0.474 164 L N 0.108 121.128 121.223 -0.338 0.000 2.187 164 L HA -0.156 4.184 4.340 0.000 0.000 0.213 164 L C 2.670 179.317 176.870 -0.373 0.000 1.100 164 L CA 1.109 55.661 54.840 -0.481 0.000 0.765 164 L CB -1.561 40.388 42.059 -0.183 0.000 0.904 164 L HN 0.434 nan 8.230 nan 0.000 0.437 165 G N 0.207 108.919 108.800 -0.147 0.000 2.404 165 G HA2 -0.138 3.822 3.960 0.000 0.000 0.213 165 G HA3 -0.138 3.822 3.960 0.000 0.000 0.213 165 G C 1.584 176.392 174.900 -0.153 0.000 1.189 165 G CA 0.283 45.287 45.100 -0.159 0.000 0.796 165 G HN 0.199 nan 8.290 nan 0.000 0.532 166 I N 1.499 122.024 120.570 -0.075 0.000 2.163 166 I HA -0.231 3.939 4.170 0.000 0.000 0.243 166 I C 3.316 179.334 176.117 -0.166 0.000 1.085 166 I CA 1.095 62.361 61.300 -0.057 0.000 1.347 166 I CB -0.200 37.842 38.000 0.070 0.000 1.044 166 I HN 0.258 nan 8.210 nan 0.000 0.408 167 A N -0.023 122.589 122.820 -0.346 0.000 1.908 167 A HA -0.301 4.019 4.320 0.000 0.000 0.218 167 A C 2.265 179.741 177.584 -0.180 0.000 1.181 167 A CA 1.820 53.644 52.037 -0.355 0.000 0.627 167 A CB -0.995 17.589 19.000 -0.694 0.000 0.818 167 A HN 0.579 nan 8.150 nan 0.000 0.445 168 Y N 0.260 120.387 120.300 -0.288 0.000 2.365 168 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 168 Y C 2.080 177.866 175.900 -0.190 0.000 1.119 168 Y CA 1.476 59.450 58.100 -0.210 0.000 1.203 168 Y CB -0.348 37.918 38.460 -0.323 0.000 1.026 168 Y HN 0.472 nan 8.280 nan 0.000 0.549 169 N N -1.047 117.534 118.700 -0.198 0.000 2.207 169 N HA -0.155 4.585 4.740 0.000 0.000 0.182 169 N C 1.641 177.041 175.510 -0.184 0.000 1.020 169 N CA 1.640 54.585 53.050 -0.176 0.000 0.858 169 N CB -0.058 38.402 38.487 -0.046 0.000 0.991 169 N HN 0.452 nan 8.380 nan 0.000 0.427 170 T N -1.898 112.563 114.554 -0.154 0.000 3.051 170 T HA 0.133 4.483 4.350 0.000 0.000 0.255 170 T C 1.118 175.717 174.700 -0.169 0.000 1.085 170 T CA 0.150 62.169 62.100 -0.134 0.000 1.109 170 T CB 0.092 68.905 68.868 -0.092 0.000 0.921 170 T HN 0.204 nan 8.240 nan 0.000 0.488 171 L N -0.538 120.568 121.223 -0.196 0.000 4.496 171 L HA -0.126 4.214 4.340 0.000 0.000 0.419 171 L C 0.303 177.047 176.870 -0.210 0.000 1.139 171 L CA 0.225 54.942 54.840 -0.205 0.000 0.975 171 L CB -1.787 40.140 42.059 -0.220 0.000 2.099 171 L HN 0.426 nan 8.230 nan 0.000 0.818 172 L N -0.178 120.950 121.223 -0.158 0.000 2.473 172 L HA 0.168 4.508 4.340 0.000 0.000 0.268 172 L C 1.318 178.131 176.870 -0.095 0.000 1.215 172 L CA 0.007 54.773 54.840 -0.122 0.000 0.823 172 L CB 0.306 42.327 42.059 -0.063 0.000 1.099 172 L HN 0.117 nan 8.230 nan 0.000 0.483 173 R N 1.183 121.654 120.500 -0.049 0.000 2.543 173 R HA 0.233 4.573 4.340 0.000 0.000 0.268 173 R C 1.349 177.716 176.300 0.110 0.000 1.067 173 R CA -0.535 55.585 56.100 0.035 0.000 1.142 173 R CB 0.709 31.062 30.300 0.089 0.000 1.110 173 R HN 0.624 nan 8.270 nan 0.000 0.549 174 I N -1.088 119.592 120.570 0.183 0.000 2.226 174 I HA -0.165 4.005 4.170 0.000 0.000 0.245 174 I C 1.969 178.182 176.117 0.160 0.000 1.100 174 I CA 1.724 63.148 61.300 0.207 0.000 1.374 174 I CB -0.613 37.522 38.000 0.225 0.000 1.057 174 I HN 0.591 nan 8.210 nan 0.000 0.413 175 A N 1.029 123.930 122.820 0.135 0.000 2.019 175 A HA -0.167 4.153 4.320 0.000 0.000 0.219 175 A C 2.202 179.849 177.584 0.105 0.000 1.164 175 A CA 1.704 53.808 52.037 0.113 0.000 0.644 175 A CB -0.599 18.470 19.000 0.116 0.000 0.805 175 A HN 0.613 nan 8.150 nan 0.000 0.449 176 E N -0.213 120.047 120.200 0.100 0.000 2.076 176 E HA -0.047 4.303 4.350 0.000 0.000 0.190 176 E C 1.800 178.472 176.600 0.119 0.000 0.979 176 E CA 0.986 57.435 56.400 0.081 0.000 0.807 176 E CB -0.169 29.553 29.700 0.037 0.000 0.761 176 E HN 0.669 nan 8.360 nan 0.000 0.454 177 I N 1.009 121.675 120.570 0.160 0.000 2.493 177 I HA -0.184 3.986 4.170 0.000 0.000 0.254 177 I C 2.461 178.763 176.117 0.307 0.000 1.160 177 I CA 0.748 62.201 61.300 0.254 0.000 1.445 177 I CB -0.609 37.592 38.000 0.336 0.000 1.086 177 I HN 0.056 nan 8.210 nan 0.000 0.433 178 A N 1.687 124.638 122.820 0.218 0.000 1.930 178 A HA -0.153 4.167 4.320 0.000 0.000 0.217 178 A C 2.368 180.048 177.584 0.162 0.000 1.175 178 A CA 1.210 53.340 52.037 0.155 0.000 0.627 178 A CB -0.473 18.564 19.000 0.062 0.000 0.815 178 A HN 0.382 nan 8.150 nan 0.000 0.443 179 R N -0.433 120.185 120.500 0.196 0.000 2.299 179 R HA 0.208 4.548 4.340 0.000 0.000 0.197 179 R C -0.214 176.291 176.300 0.342 0.000 0.971 179 R CA -0.027 56.256 56.100 0.304 0.000 1.030 179 R CB -0.306 30.109 30.300 0.192 0.000 0.932 179 R HN 0.465 nan 8.270 nan 0.000 0.477 180 I N 3.871 124.596 120.570 0.259 0.000 2.664 180 I HA -0.069 4.101 4.170 0.000 0.000 0.284 180 I C 0.701 176.905 176.117 0.145 0.000 1.154 180 I CA 0.461 61.857 61.300 0.160 0.000 1.402 180 I CB 0.076 38.145 38.000 0.116 0.000 1.395 180 I HN 0.042 nan 8.210 nan 0.000 0.545 181 R N 5.200 125.709 120.500 0.016 0.000 2.608 181 R HA 0.396 4.736 4.340 0.000 0.000 0.255 181 R C 0.835 177.110 176.300 -0.042 0.000 1.086 181 R CA -0.853 55.192 56.100 -0.092 0.000 1.125 181 R CB 0.547 30.708 30.300 -0.231 0.000 1.193 181 R HN 0.307 nan 8.270 nan 0.000 0.553 182 V N 1.279 121.160 119.914 -0.055 0.000 2.427 182 V HA -0.243 3.877 4.120 0.000 0.000 0.248 182 V C 2.035 178.110 176.094 -0.031 0.000 1.051 182 V CA 2.156 64.434 62.300 -0.038 0.000 1.048 182 V CB -0.766 31.030 31.823 -0.046 0.000 0.666 182 V HN 0.758 nan 8.190 nan 0.000 0.456 183 K N 0.198 120.575 120.400 -0.039 0.000 2.574 183 K HA -0.109 4.211 4.320 0.000 0.000 0.193 183 K C 0.857 177.457 176.600 0.001 0.000 1.035 183 K CA 1.445 57.718 56.287 -0.025 0.000 0.982 183 K CB -0.213 32.266 32.500 -0.034 0.000 0.795 183 K HN 0.371 nan 8.250 nan 0.000 0.491 184 D N 0.821 121.231 120.400 0.016 0.000 2.354 184 D HA 0.043 4.683 4.640 0.000 0.000 0.209 184 D C 0.090 176.421 176.300 0.051 0.000 1.015 184 D CA 0.188 54.225 54.000 0.061 0.000 0.867 184 D CB 0.247 41.089 40.800 0.070 0.000 0.933 184 D HN 0.187 nan 8.370 nan 0.000 0.520 185 I N 2.142 122.725 120.570 0.021 0.000 2.322 185 I HA 0.156 4.326 4.170 0.000 0.000 0.292 185 I C 0.772 176.896 176.117 0.012 0.000 1.060 185 I CA -0.602 60.709 61.300 0.017 0.000 1.309 185 I CB -0.027 37.976 38.000 0.005 0.000 1.415 185 I HN -0.215 nan 8.210 nan 0.000 0.492 186 S N 7.545 123.256 115.700 0.018 0.000 2.681 186 S HA 0.699 5.169 4.470 0.000 0.000 0.299 186 S C -0.048 174.559 174.600 0.011 0.000 1.113 186 S CA -1.066 57.140 58.200 0.009 0.000 1.013 186 S CB 2.541 65.746 63.200 0.009 0.000 1.076 186 S HN 0.461 nan 8.310 nan 0.000 0.534 187 R N 1.173 121.676 120.500 0.006 0.000 2.295 187 R HA 0.556 4.896 4.340 0.000 0.000 0.324 187 R C 0.186 176.491 176.300 0.008 0.000 0.968 187 R CA -0.321 55.784 56.100 0.008 0.000 0.837 187 R CB 1.284 31.588 30.300 0.005 0.000 1.133 187 R HN 0.861 nan 8.270 nan 0.000 0.450 188 T N -0.055 114.505 114.554 0.011 0.000 2.892 188 T HA 0.161 4.511 4.350 0.000 0.000 0.280 188 T C -0.533 174.174 174.700 0.010 0.000 1.004 188 T CA -0.667 61.439 62.100 0.010 0.000 0.950 188 T CB 0.636 69.512 68.868 0.013 0.000 1.309 188 T HN 0.662 nan 8.240 nan 0.000 0.592 189 D N -0.803 119.603 120.400 0.010 0.000 2.472 189 D HA 0.370 5.010 4.640 0.000 0.000 0.237 189 D C 1.246 177.554 176.300 0.013 0.000 1.141 189 D CA 0.800 54.806 54.000 0.010 0.000 0.875 189 D CB -0.251 40.555 40.800 0.009 0.000 1.192 189 D HN 0.973 nan 8.370 nan 0.000 0.450 190 G N 1.226 110.033 108.800 0.012 0.000 2.205 190 G HA2 -0.094 3.866 3.960 0.000 0.000 0.261 190 G HA3 -0.094 3.866 3.960 0.000 0.000 0.261 190 G C 1.159 176.068 174.900 0.016 0.000 0.980 190 G CA 0.527 45.636 45.100 0.014 0.000 0.632 190 G HN 1.922 nan 8.290 nan 0.000 0.533 191 G N -0.917 107.892 108.800 0.015 0.000 2.194 191 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 191 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 191 G C 0.526 175.439 174.900 0.021 0.000 0.987 191 G CA 1.006 46.115 45.100 0.016 0.000 0.635 191 G HN 1.007 nan 8.290 nan 0.000 0.520 192 R N -0.255 120.259 120.500 0.023 0.000 2.873 192 R HA 0.447 4.787 4.340 0.000 0.000 0.267 192 R C 0.887 177.203 176.300 0.026 0.000 1.009 192 R CA 0.377 56.495 56.100 0.029 0.000 1.152 192 R CB 0.202 30.519 30.300 0.029 0.000 1.047 192 R HN 0.359 nan 8.270 nan 0.000 0.470 193 M N 1.398 121.016 119.600 0.031 0.000 2.409 193 M HA 0.315 4.795 4.480 0.000 0.000 0.329 193 M C -0.957 175.359 176.300 0.025 0.000 1.180 193 M CA -0.833 54.483 55.300 0.028 0.000 1.053 193 M CB 1.305 33.925 32.600 0.033 0.000 1.586 193 M HN 0.250 nan 8.290 nan 0.000 0.461 194 L N 3.150 124.387 121.223 0.024 0.000 2.385 194 L HA 0.604 4.944 4.340 0.000 0.000 0.273 194 L C -1.429 175.461 176.870 0.034 0.000 0.990 194 L CA -0.093 54.763 54.840 0.026 0.000 0.821 194 L CB 1.883 43.958 42.059 0.026 0.000 1.279 194 L HN 0.559 nan 8.230 nan 0.000 0.412 195 I N 4.001 124.592 120.570 0.035 0.000 2.411 195 I HA 0.264 4.434 4.170 0.000 0.000 0.284 195 I C -0.359 175.792 176.117 0.057 0.000 1.012 195 I CA -0.558 60.766 61.300 0.040 0.000 1.119 195 I CB 1.165 39.176 38.000 0.018 0.000 1.261 195 I HN 0.548 nan 8.210 nan 0.000 0.448 196 H N 7.302 126.370 119.070 -0.005 0.000 2.955 196 H HA 0.344 4.900 4.556 0.000 0.000 0.290 196 H C -1.340 173.988 175.328 -0.000 0.000 1.047 196 H CA -0.022 56.023 56.048 -0.005 0.000 1.484 196 H CB 1.081 30.839 29.762 -0.007 0.000 1.501 196 H HN 0.486 nan 8.280 nan 0.000 0.521 197 I N 3.641 123.964 120.570 -0.412 0.000 3.042 197 I HA 0.451 4.621 4.170 0.000 0.000 0.310 197 I C -0.613 175.291 176.117 -0.355 0.000 1.117 197 I CA -0.588 60.513 61.300 -0.331 0.000 1.003 197 I CB 2.396 40.316 38.000 -0.135 0.000 1.228 197 I HN 0.674 nan 8.210 nan 0.000 0.443 198 G N 3.156 111.827 108.800 -0.215 0.000 2.533 198 G HA2 0.580 4.540 3.960 0.000 0.000 0.310 198 G HA3 0.580 4.540 3.960 0.000 0.000 0.310 198 G C -0.499 174.352 174.900 -0.081 0.000 1.266 198 G CA -0.607 44.410 45.100 -0.139 0.000 0.967 198 G HN 0.640 nan 8.290 nan 0.000 0.493 199 R N 0.653 121.106 120.500 -0.078 0.000 2.577 199 R HA 0.279 4.619 4.340 0.000 0.000 0.344 199 R C 0.572 176.838 176.300 -0.056 0.000 1.037 199 R CA -0.315 55.743 56.100 -0.070 0.000 1.102 199 R CB 0.312 30.550 30.300 -0.104 0.000 1.313 199 R HN 0.480 nan 8.270 nan 0.000 0.561 200 T N -1.547 112.984 114.554 -0.039 0.000 2.924 200 T HA 0.569 4.919 4.350 0.000 0.000 0.291 200 T C -0.090 174.604 174.700 -0.009 0.000 1.045 200 T CA -1.030 61.055 62.100 -0.024 0.000 1.015 200 T CB 2.135 70.990 68.868 -0.021 0.000 1.103 200 T HN 0.178 nan 8.240 nan 0.000 0.496 201 K N 0.233 120.632 120.400 -0.001 0.000 2.761 201 K HA 0.329 4.649 4.320 0.000 0.000 0.196 201 K C -0.079 176.524 176.600 0.005 0.000 1.134 201 K CA -0.632 55.658 56.287 0.005 0.000 1.082 201 K CB 0.744 33.253 32.500 0.014 0.000 0.768 201 K HN 0.839 nan 8.250 nan 0.000 0.475 202 T N -2.663 111.892 114.554 0.003 0.000 2.907 202 T HA 0.358 4.708 4.350 0.000 0.000 0.292 202 T C 0.655 175.356 174.700 0.001 0.000 1.043 202 T CA -1.009 61.092 62.100 0.002 0.000 1.003 202 T CB 1.734 70.604 68.868 0.004 0.000 1.084 202 T HN 0.005 nan 8.240 nan 0.000 0.483 203 L N 2.638 123.861 121.223 -0.001 0.000 1.989 203 L HA 0.106 4.446 4.340 0.000 0.000 0.211 203 L C 1.038 177.908 176.870 0.001 0.000 1.071 203 L CA 1.811 56.651 54.840 -0.000 0.000 0.749 203 L CB -0.321 41.736 42.059 -0.002 0.000 0.890 203 L HN 0.690 nan 8.230 nan 0.000 0.431 204 V N 1.394 121.308 119.914 0.001 0.000 2.276 204 V HA 0.428 4.548 4.120 0.000 0.000 0.249 204 V C 0.156 176.251 176.094 0.003 0.000 1.160 204 V CA 0.450 62.751 62.300 0.002 0.000 1.042 204 V CB -1.182 30.642 31.823 0.003 0.000 1.224 204 V HN 0.589 nan 8.190 nan 0.000 0.496 205 S N 2.226 117.927 115.700 0.002 0.000 2.655 205 S HA 0.462 4.932 4.470 0.000 0.000 0.266 205 S C -0.299 174.301 174.600 0.000 0.000 1.149 205 S CA -0.163 58.037 58.200 0.000 0.000 0.818 205 S CB 1.885 65.084 63.200 -0.002 0.000 1.130 205 S HN 0.759 nan 8.310 nan 0.000 0.476 206 T N -0.113 114.439 114.554 -0.003 0.000 2.749 206 T HA 0.630 4.980 4.350 0.000 0.000 0.295 206 T C 1.567 176.268 174.700 0.001 0.000 0.936 206 T CA -0.021 62.079 62.100 -0.000 0.000 1.060 206 T CB 0.671 69.536 68.868 -0.004 0.000 0.904 206 T HN 1.500 nan 8.240 nan 0.000 0.500 207 A N 4.074 126.902 122.820 0.013 0.000 1.948 207 A HA 0.400 4.720 4.320 0.000 0.000 0.220 207 A C 1.359 178.953 177.584 0.016 0.000 1.177 207 A CA 1.156 53.205 52.037 0.021 0.000 0.636 207 A CB -0.887 18.136 19.000 0.039 0.000 0.815 207 A HN 1.485 nan 8.150 nan 0.000 0.449 208 G N -3.728 105.087 108.800 0.025 0.000 2.623 208 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 208 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 208 G C -1.395 173.507 174.900 0.004 0.000 1.437 208 G CA 0.109 45.201 45.100 -0.014 0.000 0.798 208 G HN 0.610 nan 8.290 nan 0.000 0.488 209 V N -0.626 119.264 119.914 -0.041 0.000 3.160 209 V HA 0.693 4.813 4.120 0.000 0.000 0.310 209 V C -1.066 175.036 176.094 0.013 0.000 1.181 209 V CA -1.090 61.206 62.300 -0.007 0.000 1.047 209 V CB 2.273 34.071 31.823 -0.042 0.000 1.068 209 V HN 0.698 nan 8.190 nan 0.000 0.441 210 E N 1.738 121.956 120.200 0.031 0.000 2.176 210 E HA 0.459 4.809 4.350 0.000 0.000 0.267 210 E C -1.260 175.345 176.600 0.007 0.000 0.893 210 E CA -0.817 55.609 56.400 0.043 0.000 0.761 210 E CB 2.193 31.930 29.700 0.061 0.000 1.133 210 E HN 0.368 nan 8.360 nan 0.000 0.409 211 K N 1.234 121.633 120.400 -0.001 0.000 2.213 211 K HA 0.564 4.884 4.320 0.000 0.000 0.270 211 K C -0.468 176.132 176.600 -0.000 0.000 1.002 211 K CA -0.624 55.655 56.287 -0.014 0.000 0.868 211 K CB 1.939 34.420 32.500 -0.031 0.000 1.093 211 K HN 0.513 nan 8.250 nan 0.000 0.454 212 A N 4.306 127.124 122.820 -0.002 0.000 2.303 212 A HA 0.700 5.020 4.320 0.000 0.000 0.317 212 A C -0.424 177.166 177.584 0.010 0.000 1.149 212 A CA -0.684 51.358 52.037 0.008 0.000 0.822 212 A CB 0.478 19.484 19.000 0.009 0.000 1.131 212 A HN 0.641 nan 8.150 nan 0.000 0.493 213 L N 1.989 123.226 121.223 0.024 0.000 2.346 213 L HA 0.463 4.803 4.340 0.000 0.000 0.274 213 L C 0.987 177.886 176.870 0.050 0.000 1.007 213 L CA -0.754 54.109 54.840 0.038 0.000 0.818 213 L CB 1.912 44.001 42.059 0.049 0.000 1.284 213 L HN 0.934 nan 8.230 nan 0.000 0.424 214 S N 1.895 117.635 115.700 0.066 0.000 2.611 214 S HA 0.126 4.596 4.470 0.000 0.000 0.252 214 S C 1.151 175.793 174.600 0.071 0.000 1.369 214 S CA -0.331 57.912 58.200 0.072 0.000 0.975 214 S CB 0.494 63.754 63.200 0.100 0.000 0.937 214 S HN 0.589 nan 8.310 nan 0.000 0.584 215 L N 0.864 122.126 121.223 0.064 0.000 2.056 215 L HA 0.049 4.389 4.340 0.000 0.000 0.207 215 L C 2.939 179.850 176.870 0.068 0.000 1.078 215 L CA 1.515 56.389 54.840 0.056 0.000 0.749 215 L CB -1.436 40.650 42.059 0.045 0.000 0.901 215 L HN 0.975 nan 8.230 nan 0.000 0.433 216 G N -0.333 108.515 108.800 0.080 0.000 2.453 216 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 216 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 216 G C 1.568 176.542 174.900 0.123 0.000 1.201 216 G CA 0.903 46.057 45.100 0.089 0.000 0.784 216 G HN 0.168 nan 8.290 nan 0.000 0.545 217 V N 0.998 121.009 119.914 0.163 0.000 2.469 217 V HA -0.180 3.940 4.120 0.000 0.000 0.251 217 V C 3.110 179.290 176.094 0.143 0.000 1.064 217 V CA 2.264 64.679 62.300 0.191 0.000 1.066 217 V CB -0.817 31.119 31.823 0.188 0.000 0.667 217 V HN 0.382 nan 8.190 nan 0.000 0.461 218 T N -0.712 113.906 114.554 0.108 0.000 2.867 218 T HA -0.151 4.199 4.350 0.000 0.000 0.268 218 T C 1.947 176.702 174.700 0.091 0.000 1.057 218 T CA 1.220 63.373 62.100 0.088 0.000 1.136 218 T CB -0.129 68.777 68.868 0.064 0.000 0.874 218 T HN 0.492 nan 8.240 nan 0.000 0.466 219 K N 0.690 121.143 120.400 0.089 0.000 2.057 219 K HA 0.086 4.406 4.320 0.000 0.000 0.206 219 K C 2.233 178.897 176.600 0.107 0.000 1.050 219 K CA 0.873 57.209 56.287 0.081 0.000 0.935 219 K CB -0.300 32.240 32.500 0.067 0.000 0.715 219 K HN 0.268 nan 8.250 nan 0.000 0.439 220 L N 0.743 122.046 121.223 0.133 0.000 2.012 220 L HA -0.225 4.115 4.340 0.000 0.000 0.210 220 L C 2.325 179.325 176.870 0.217 0.000 1.073 220 L CA 1.166 56.107 54.840 0.169 0.000 0.748 220 L CB -0.509 41.669 42.059 0.198 0.000 0.891 220 L HN 0.019 nan 8.230 nan 0.000 0.431 221 V N -0.640 119.401 119.914 0.211 0.000 2.515 221 V HA -0.239 3.881 4.120 0.000 0.000 0.250 221 V C 2.311 178.531 176.094 0.210 0.000 1.058 221 V CA 1.478 63.932 62.300 0.257 0.000 1.064 221 V CB -0.421 31.509 31.823 0.180 0.000 0.675 221 V HN 0.427 nan 8.190 nan 0.000 0.461 222 E N 0.124 120.403 120.200 0.131 0.000 2.077 222 E HA -0.279 4.071 4.350 0.000 0.000 0.193 222 E C 2.393 179.031 176.600 0.064 0.000 0.989 222 E CA 1.522 57.966 56.400 0.073 0.000 0.800 222 E CB -0.085 29.648 29.700 0.056 0.000 0.746 222 E HN 0.468 nan 8.360 nan 0.000 0.452 223 R N 0.536 121.102 120.500 0.110 0.000 2.075 223 R HA -0.157 4.183 4.340 0.000 0.000 0.232 223 R C 2.237 178.617 176.300 0.134 0.000 1.126 223 R CA 1.659 57.822 56.100 0.105 0.000 0.963 223 R CB -0.657 29.719 30.300 0.126 0.000 0.858 223 R HN 0.429 nan 8.270 nan 0.000 0.435 224 W N 0.967 122.306 121.300 0.064 0.000 2.333 224 W HA -0.246 4.414 4.660 0.000 0.000 0.316 224 W C 1.395 177.942 176.519 0.047 0.000 1.215 224 W CA 1.497 58.889 57.345 0.078 0.000 1.278 224 W CB -0.378 29.159 29.460 0.128 0.000 1.154 224 W HN 0.143 nan 8.180 nan 0.000 0.486 225 I N 2.333 122.596 120.570 -0.511 0.000 2.286 225 I HA -0.353 3.817 4.170 0.000 0.000 0.248 225 I C 2.935 178.812 176.117 -0.399 0.000 1.115 225 I CA 2.109 63.037 61.300 -0.620 0.000 1.392 225 I CB -0.720 37.115 38.000 -0.276 0.000 1.065 225 I HN 0.058 nan 8.210 nan 0.000 0.418 226 S N -0.059 115.510 115.700 -0.218 0.000 2.402 226 S HA -0.057 4.413 4.470 0.000 0.000 0.229 226 S C 1.626 176.138 174.600 -0.147 0.000 1.021 226 S CA 0.976 59.093 58.200 -0.139 0.000 0.974 226 S CB -0.556 62.607 63.200 -0.062 0.000 0.800 226 S HN 0.244 nan 8.310 nan 0.000 0.484 227 V N 2.157 121.971 119.914 -0.166 0.000 3.596 227 V HA 0.245 4.365 4.120 0.000 0.000 0.289 227 V C 1.992 177.952 176.094 -0.224 0.000 1.336 227 V CA 0.738 62.968 62.300 -0.116 0.000 1.137 227 V CB -0.284 31.542 31.823 0.006 0.000 0.966 227 V HN 0.766 nan 8.190 nan 0.000 0.428 228 S N -0.899 114.519 115.700 -0.470 0.000 2.665 228 S HA 0.394 4.864 4.470 0.000 0.000 0.240 228 S C 1.677 176.066 174.600 -0.352 0.000 1.081 228 S CA 0.788 58.627 58.200 -0.601 0.000 0.887 228 S CB 0.856 63.094 63.200 -1.603 0.000 0.805 228 S HN 1.088 nan 8.310 nan 0.000 0.486 229 G N 1.452 110.055 108.800 -0.328 0.000 2.141 229 G HA2 -0.306 3.655 3.960 0.000 0.000 0.242 229 G HA3 -0.306 3.655 3.960 0.000 0.000 0.242 229 G C 0.870 175.669 174.900 -0.168 0.000 0.982 229 G CA 0.605 45.589 45.100 -0.193 0.000 0.662 229 G HN 1.429 nan 8.290 nan 0.000 0.527 230 V N -2.362 117.410 119.914 -0.237 0.000 2.720 230 V HA 0.243 4.363 4.120 0.000 0.000 0.256 230 V C 2.689 178.725 176.094 -0.097 0.000 1.082 230 V CA 2.240 64.462 62.300 -0.129 0.000 1.101 230 V CB -0.837 30.917 31.823 -0.115 0.000 0.693 230 V HN 1.412 nan 8.190 nan 0.000 0.479 231 A N 0.218 122.964 122.820 -0.124 0.000 2.119 231 A HA -0.066 4.254 4.320 0.000 0.000 0.216 231 A C 1.771 179.316 177.584 -0.066 0.000 1.152 231 A CA 1.129 53.112 52.037 -0.088 0.000 0.708 231 A CB -0.604 18.339 19.000 -0.095 0.000 0.805 231 A HN 0.515 nan 8.150 nan 0.000 0.460 232 D N 0.421 120.782 120.400 -0.065 0.000 2.228 232 D HA -0.096 4.544 4.640 0.000 0.000 0.203 232 D C 0.137 176.414 176.300 -0.037 0.000 0.988 232 D CA 1.433 55.405 54.000 -0.047 0.000 0.864 232 D CB 0.051 40.826 40.800 -0.042 0.000 0.928 232 D HN 0.476 nan 8.370 nan 0.000 0.469 233 D N -1.851 118.526 120.400 -0.038 0.000 2.575 233 D HA 0.150 4.790 4.640 0.000 0.000 0.250 233 D C -2.174 174.100 176.300 -0.045 0.000 1.279 233 D CA -2.130 51.849 54.000 -0.035 0.000 0.925 233 D CB 2.109 42.893 40.800 -0.026 0.000 1.261 233 D HN -0.264 nan 8.370 nan 0.000 0.567 234 P HA -0.111 nan 4.420 nan 0.000 0.217 234 P C 0.747 178.001 177.300 -0.076 0.000 1.148 234 P CA 0.931 63.999 63.100 -0.053 0.000 0.828 234 P CB 0.260 31.934 31.700 -0.044 0.000 0.783 235 N N -1.253 117.397 118.700 -0.084 0.000 2.571 235 N HA -0.028 4.712 4.740 0.000 0.000 0.189 235 N C 0.293 175.684 175.510 -0.198 0.000 1.154 235 N CA 0.511 53.480 53.050 -0.136 0.000 0.907 235 N CB -0.574 37.852 38.487 -0.102 0.000 0.977 235 N HN 0.226 nan 8.380 nan 0.000 0.449 236 N N 1.101 119.732 118.700 -0.115 0.000 2.520 236 N HA 0.051 4.791 4.740 0.000 0.000 0.273 236 N C -0.294 175.178 175.510 -0.063 0.000 1.155 236 N CA 0.006 53.024 53.050 -0.053 0.000 0.967 236 N CB 0.375 38.867 38.487 0.008 0.000 1.092 236 N HN 0.064 nan 8.380 nan 0.000 0.457 237 Y N 1.526 121.863 120.300 0.061 0.000 2.480 237 Y HA -0.009 4.541 4.550 0.000 0.000 0.338 237 Y C 1.923 177.876 175.900 0.088 0.000 1.220 237 Y CA -0.070 58.076 58.100 0.076 0.000 1.430 237 Y CB 0.702 39.225 38.460 0.105 0.000 1.311 237 Y HN 0.444 nan 8.280 nan 0.000 0.575 238 L N 1.389 122.716 121.223 0.174 0.000 1.990 238 L HA -0.217 4.123 4.340 0.000 0.000 0.213 238 L C 0.070 177.058 176.870 0.195 0.000 1.072 238 L CA 1.551 56.410 54.840 0.032 0.000 0.755 238 L CB -0.116 41.775 42.059 -0.281 0.000 0.889 238 L HN 0.449 nan 8.230 nan 0.000 0.432 239 F N -0.997 119.166 119.950 0.355 0.000 2.399 239 F HA 0.345 4.872 4.527 0.000 0.000 0.334 239 F C 0.651 176.589 175.800 0.230 0.000 1.097 239 F CA -1.107 57.024 58.000 0.218 0.000 1.076 239 F CB 0.909 39.888 39.000 -0.035 0.000 1.162 239 F HN 0.158 nan 8.300 nan 0.000 0.495 240 C N 1.276 120.860 119.300 0.473 0.000 3.335 240 C HA 0.674 5.134 4.460 0.000 0.000 0.356 240 C C -0.343 174.767 174.990 0.200 0.000 1.570 240 C CA -1.447 57.757 59.018 0.309 0.000 1.271 240 C CB 1.813 29.761 27.740 0.346 0.000 1.873 240 C HN 0.813 nan 8.230 nan 0.000 0.439 241 R N 0.266 120.852 120.500 0.143 0.000 2.543 241 R HA 0.601 4.941 4.340 0.000 0.000 0.277 241 R C -1.255 175.122 176.300 0.130 0.000 1.074 241 R CA 0.035 56.187 56.100 0.087 0.000 1.076 241 R CB 1.067 31.403 30.300 0.060 0.000 0.993 241 R HN 0.681 nan 8.270 nan 0.000 0.459 242 V N 4.742 124.710 119.914 0.089 0.000 2.447 242 V HA 0.288 4.408 4.120 0.000 0.000 0.292 242 V C -0.048 176.081 176.094 0.059 0.000 1.021 242 V CA -0.836 61.529 62.300 0.107 0.000 0.850 242 V CB 1.609 33.509 31.823 0.129 0.000 1.005 242 V HN 0.754 nan 8.190 nan 0.000 0.426 243 R N 2.585 123.118 120.500 0.055 0.000 2.738 243 R HA 0.221 4.561 4.340 0.000 0.000 0.275 243 R C 1.764 178.083 176.300 0.031 0.000 1.121 243 R CA -0.233 55.888 56.100 0.036 0.000 1.207 243 R CB 0.399 30.719 30.300 0.033 0.000 1.141 243 R HN 0.774 nan 8.270 nan 0.000 0.571 244 K N 0.676 121.089 120.400 0.023 0.000 2.360 244 K HA -0.224 4.096 4.320 0.000 0.000 0.201 244 K C 0.465 177.079 176.600 0.023 0.000 1.046 244 K CA 2.225 58.524 56.287 0.020 0.000 0.940 244 K CB -0.416 32.093 32.500 0.015 0.000 0.748 244 K HN 0.714 nan 8.250 nan 0.000 0.465 245 N N -0.038 118.678 118.700 0.027 0.000 2.461 245 N HA 0.035 4.775 4.740 0.000 0.000 0.188 245 N C 0.625 176.155 175.510 0.034 0.000 1.134 245 N CA 0.160 53.226 53.050 0.027 0.000 0.878 245 N CB 0.212 38.714 38.487 0.025 0.000 0.972 245 N HN 0.296 nan 8.380 nan 0.000 0.456 246 G N 0.235 109.061 108.800 0.043 0.000 2.225 246 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 246 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 246 G C -0.479 174.461 174.900 0.067 0.000 1.060 246 G CA 0.049 45.184 45.100 0.058 0.000 0.833 246 G HN 0.239 nan 8.290 nan 0.000 0.498 247 V N 0.578 120.531 119.914 0.065 0.000 2.376 247 V HA 0.754 4.874 4.120 0.000 0.000 0.287 247 V C 0.889 177.033 176.094 0.084 0.000 1.015 247 V CA -0.513 61.824 62.300 0.062 0.000 0.834 247 V CB 1.196 33.044 31.823 0.042 0.000 1.001 247 V HN 1.210 nan 8.190 nan 0.000 0.428 248 A N 3.999 126.883 122.820 0.106 0.000 2.492 248 A HA 0.627 4.947 4.320 0.000 0.000 0.236 248 A C 0.690 178.336 177.584 0.102 0.000 1.078 248 A CA 0.530 52.658 52.037 0.151 0.000 0.773 248 A CB 0.385 19.461 19.000 0.127 0.000 1.023 248 A HN 1.652 nan 8.150 nan 0.000 0.504 249 A N 2.685 125.584 122.820 0.131 0.000 3.258 249 A HA 0.612 4.932 4.320 0.000 0.000 0.318 249 A C -2.551 175.100 177.584 0.112 0.000 0.990 249 A CA -1.302 50.792 52.037 0.096 0.000 0.885 249 A CB -0.187 18.863 19.000 0.082 0.000 1.090 249 A HN 0.599 nan 8.150 nan 0.000 0.479 250 P HA 0.252 nan 4.420 nan 0.000 0.269 250 P C 0.123 177.488 177.300 0.109 0.000 1.205 250 P CA 0.561 63.724 63.100 0.105 0.000 0.780 250 P CB 0.701 32.426 31.700 0.041 0.000 0.858 251 S N -0.059 115.730 115.700 0.150 0.000 2.580 251 S HA 0.561 5.031 4.470 0.000 0.000 0.281 251 S C -0.305 174.435 174.600 0.235 0.000 1.129 251 S CA -0.038 58.258 58.200 0.159 0.000 0.862 251 S CB 0.537 63.829 63.200 0.155 0.000 1.090 251 S HN 0.345 nan 8.310 nan 0.000 0.451 252 A N 2.032 124.947 122.820 0.157 0.000 2.343 252 A HA 0.294 4.614 4.320 0.000 0.000 0.223 252 A C 1.663 179.373 177.584 0.211 0.000 1.214 252 A CA 1.163 53.243 52.037 0.073 0.000 0.900 252 A CB -0.455 18.531 19.000 -0.023 0.000 0.942 252 A HN 1.296 nan 8.150 nan 0.000 0.507 253 T N -3.996 110.711 114.554 0.254 0.000 3.042 253 T HA 0.227 4.577 4.350 0.000 0.000 0.245 253 T C 0.873 175.711 174.700 0.230 0.000 1.029 253 T CA 0.806 63.043 62.100 0.228 0.000 1.120 253 T CB -0.133 68.806 68.868 0.118 0.000 0.917 253 T HN 0.218 nan 8.240 nan 0.000 0.467 254 S N 1.603 117.403 115.700 0.167 0.000 2.482 254 S HA 0.538 5.008 4.470 0.000 0.000 0.303 254 S C -0.795 173.706 174.600 -0.166 0.000 1.091 254 S CA -0.889 57.316 58.200 0.008 0.000 1.057 254 S CB 1.227 64.439 63.200 0.018 0.000 1.031 254 S HN 0.649 nan 8.310 nan 0.000 0.485 255 Q N 3.277 122.837 119.800 -0.400 0.000 2.297 255 Q HA 0.582 4.922 4.340 0.000 0.000 0.269 255 Q C -0.658 175.207 176.000 -0.224 0.000 1.051 255 Q CA -1.073 54.392 55.803 -0.564 0.000 0.869 255 Q CB 1.090 29.234 28.738 -0.990 0.000 1.346 255 Q HN 0.590 nan 8.270 nan 0.000 0.457 256 L N 2.662 123.803 121.223 -0.136 0.000 2.513 256 L HA 0.051 4.391 4.340 0.000 0.000 0.272 256 L C 0.473 177.290 176.870 -0.089 0.000 1.187 256 L CA -0.074 54.717 54.840 -0.082 0.000 0.895 256 L CB 0.729 42.746 42.059 -0.069 0.000 1.147 256 L HN 0.914 nan 8.230 nan 0.000 0.483 257 S N 1.265 116.921 115.700 -0.073 0.000 2.580 257 S HA -0.001 4.469 4.470 0.000 0.000 0.266 257 S C 1.256 175.828 174.600 -0.046 0.000 1.354 257 S CA -0.082 58.089 58.200 -0.048 0.000 1.008 257 S CB 1.126 64.305 63.200 -0.034 0.000 0.898 257 S HN 0.759 nan 8.310 nan 0.000 0.555 258 T N -0.789 113.759 114.554 -0.009 0.000 3.055 258 T HA 0.011 4.361 4.350 0.000 0.000 0.265 258 T C 1.670 176.367 174.700 -0.005 0.000 1.111 258 T CA 0.706 62.812 62.100 0.010 0.000 1.118 258 T CB -0.311 68.589 68.868 0.052 0.000 0.909 258 T HN 0.655 nan 8.240 nan 0.000 0.501 259 R N 1.830 122.319 120.500 -0.017 0.000 2.092 259 R HA 0.238 4.578 4.340 0.000 0.000 0.231 259 R C 2.511 178.781 176.300 -0.049 0.000 1.119 259 R CA 1.355 57.442 56.100 -0.022 0.000 0.970 259 R CB -0.935 29.352 30.300 -0.021 0.000 0.864 259 R HN 0.433 nan 8.270 nan 0.000 0.440 260 A N 0.489 123.258 122.820 -0.085 0.000 1.873 260 A HA -0.066 4.254 4.320 0.000 0.000 0.215 260 A C 2.152 179.595 177.584 -0.236 0.000 1.186 260 A CA 1.278 53.230 52.037 -0.142 0.000 0.616 260 A CB -0.597 18.310 19.000 -0.155 0.000 0.823 260 A HN 0.342 nan 8.150 nan 0.000 0.442 261 L N -0.642 120.418 121.223 -0.272 0.000 2.127 261 L HA -0.221 4.119 4.340 0.000 0.000 0.211 261 L C 2.534 179.310 176.870 -0.155 0.000 1.089 261 L CA 1.628 56.192 54.840 -0.460 0.000 0.757 261 L CB -0.613 41.292 42.059 -0.257 0.000 0.899 261 L HN 0.498 nan 8.230 nan 0.000 0.434 262 E N -0.073 120.136 120.200 0.016 0.000 2.106 262 E HA -0.137 4.213 4.350 0.000 0.000 0.192 262 E C 2.244 178.909 176.600 0.108 0.000 0.984 262 E CA 0.869 57.358 56.400 0.148 0.000 0.806 262 E CB -0.222 29.527 29.700 0.082 0.000 0.750 262 E HN 0.547 nan 8.360 nan 0.000 0.458 263 G N 1.578 110.372 108.800 -0.010 0.000 2.418 263 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 263 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 263 G C 1.588 176.468 174.900 -0.033 0.000 1.158 263 G CA 0.606 45.693 45.100 -0.021 0.000 0.771 263 G HN 0.141 nan 8.290 nan 0.000 0.545 264 I N -0.464 120.005 120.570 -0.169 0.000 2.335 264 I HA -0.148 4.022 4.170 0.000 0.000 0.251 264 I C 2.398 178.464 176.117 -0.086 0.000 1.129 264 I CA 0.816 61.973 61.300 -0.239 0.000 1.402 264 I CB -0.270 37.370 38.000 -0.599 0.000 1.069 264 I HN 0.041 nan 8.210 nan 0.000 0.424 265 F N 1.441 121.415 119.950 0.039 0.000 2.128 265 F HA -0.128 4.399 4.527 0.000 0.000 0.295 265 F C 2.530 178.487 175.800 0.263 0.000 1.100 265 F CA 1.390 59.480 58.000 0.149 0.000 1.260 265 F CB -0.436 38.652 39.000 0.147 0.000 1.009 265 F HN 0.073 nan 8.300 nan 0.000 0.476 266 E N 0.069 120.482 120.200 0.355 0.000 2.028 266 E HA -0.178 4.172 4.350 0.000 0.000 0.191 266 E C 2.410 179.153 176.600 0.239 0.000 0.988 266 E CA 1.114 57.661 56.400 0.244 0.000 0.799 266 E CB -0.599 29.176 29.700 0.125 0.000 0.755 266 E HN 0.325 nan 8.360 nan 0.000 0.447 267 A N 1.441 124.359 122.820 0.163 0.000 1.892 267 A HA -0.234 4.086 4.320 0.000 0.000 0.218 267 A C 2.456 180.150 177.584 0.183 0.000 1.188 267 A CA 2.266 54.376 52.037 0.123 0.000 0.631 267 A CB -1.227 17.804 19.000 0.052 0.000 0.822 267 A HN 0.223 nan 8.150 nan 0.000 0.447 268 T N -1.471 113.228 114.554 0.242 0.000 2.833 268 T HA -0.161 4.189 4.350 0.000 0.000 0.269 268 T C 1.833 176.844 174.700 0.517 0.000 1.054 268 T CA 1.410 63.709 62.100 0.333 0.000 1.135 268 T CB -0.430 68.627 68.868 0.315 0.000 0.869 268 T HN 0.670 nan 8.240 nan 0.000 0.466 269 H N 0.845 120.175 119.070 0.434 0.000 2.395 269 H HA 0.111 4.667 4.556 0.000 0.000 0.299 269 H C 2.587 178.026 175.328 0.185 0.000 1.070 269 H CA 0.948 57.114 56.048 0.196 0.000 1.356 269 H CB 0.122 29.795 29.762 -0.148 0.000 1.401 269 H HN 0.209 nan 8.280 nan 0.000 0.524 270 R N 0.469 121.090 120.500 0.202 0.000 2.075 270 R HA -0.099 4.241 4.340 0.000 0.000 0.232 270 R C 2.593 178.923 176.300 0.049 0.000 1.126 270 R CA 0.689 56.852 56.100 0.104 0.000 0.963 270 R CB -0.329 30.029 30.300 0.097 0.000 0.858 270 R HN 0.318 nan 8.270 nan 0.000 0.435 271 L N 1.024 122.294 121.223 0.078 0.000 2.064 271 L HA -0.261 4.080 4.340 0.000 0.000 0.216 271 L C 1.948 178.799 176.870 -0.031 0.000 1.077 271 L CA 1.924 56.789 54.840 0.043 0.000 0.766 271 L CB -0.219 41.892 42.059 0.087 0.000 0.890 271 L HN 0.284 nan 8.230 nan 0.000 0.435 272 I N -2.449 118.074 120.570 -0.077 0.000 2.867 272 I HA -0.205 3.965 4.170 0.000 0.000 0.265 272 I C 1.242 176.961 176.117 -0.664 0.000 1.162 272 I CA 0.572 61.660 61.300 -0.352 0.000 1.471 272 I CB 0.012 37.772 38.000 -0.401 0.000 1.123 272 I HN 0.154 nan 8.210 nan 0.000 0.440 273 Y N 0.911 121.058 120.300 -0.255 0.000 2.500 273 Y HA 0.474 5.024 4.550 0.000 0.000 0.246 273 Y C 1.331 177.147 175.900 -0.140 0.000 1.146 273 Y CA -0.020 57.927 58.100 -0.255 0.000 1.230 273 Y CB 0.089 38.252 38.460 -0.496 0.000 1.214 273 Y HN 0.139 nan 8.280 nan 0.000 0.526 274 G N 1.371 110.170 108.800 -0.003 0.000 2.806 274 G HA2 -0.081 3.879 3.960 0.000 0.000 0.236 274 G HA3 -0.081 3.879 3.960 0.000 0.000 0.236 274 G C 0.290 175.219 174.900 0.048 0.000 1.387 274 G CA -0.739 44.372 45.100 0.018 0.000 0.884 274 G HN 0.734 nan 8.290 nan 0.000 0.560 275 A N -0.033 122.809 122.820 0.037 0.000 2.653 275 A HA 0.383 4.703 4.320 0.000 0.000 0.227 275 A C 1.027 178.641 177.584 0.049 0.000 1.066 275 A CA 2.043 54.104 52.037 0.039 0.000 0.771 275 A CB -0.031 18.983 19.000 0.023 0.000 0.980 275 A HN 1.690 nan 8.150 nan 0.000 0.507 276 K N 0.271 120.697 120.400 0.043 0.000 2.397 276 K HA 0.035 4.355 4.320 0.000 0.000 0.265 276 K C 0.026 176.636 176.600 0.017 0.000 0.982 276 K CA 0.556 56.863 56.287 0.033 0.000 0.931 276 K CB 0.313 32.816 32.500 0.005 0.000 0.943 276 K HN 0.643 nan 8.250 nan 0.000 0.501 277 D N 2.739 123.141 120.400 0.004 0.000 2.490 277 D HA -0.037 4.603 4.640 0.000 0.000 0.255 277 D C 0.256 176.549 176.300 -0.011 0.000 1.248 277 D CA 0.328 54.325 54.000 -0.004 0.000 0.887 277 D CB -0.684 40.106 40.800 -0.016 0.000 0.978 277 D HN 0.618 nan 8.370 nan 0.000 0.491 278 D N 0.507 120.901 120.400 -0.010 0.000 3.452 278 D HA -0.310 4.330 4.640 0.000 0.000 0.164 278 D C 0.120 176.407 176.300 -0.022 0.000 1.074 278 D CA 1.934 55.926 54.000 -0.013 0.000 1.069 278 D CB -0.831 39.963 40.800 -0.009 0.000 0.527 278 D HN 0.280 nan 8.370 nan 0.000 0.558 279 S N -2.564 113.124 115.700 -0.020 0.000 3.639 279 S HA -0.064 4.407 4.470 0.000 0.000 0.692 279 S C 1.045 175.626 174.600 -0.032 0.000 2.071 279 S CA 2.075 60.261 58.200 -0.025 0.000 2.168 279 S CB -1.091 62.094 63.200 -0.025 0.000 0.330 279 S HN 1.323 nan 8.310 nan 0.000 1.393 280 G N 0.744 109.523 108.800 -0.035 0.000 2.887 280 G HA2 0.184 4.144 3.960 0.000 0.000 0.211 280 G HA3 0.184 4.144 3.960 0.000 0.000 0.211 280 G C 0.433 175.298 174.900 -0.057 0.000 1.152 280 G CA 0.377 45.451 45.100 -0.044 0.000 0.769 280 G HN 0.800 nan 8.290 nan 0.000 0.541 281 Q N 0.199 119.968 119.800 -0.051 0.000 2.379 281 Q HA 0.086 4.426 4.340 0.000 0.000 0.320 281 Q C 0.176 176.121 176.000 -0.092 0.000 1.153 281 Q CA 0.537 56.307 55.803 -0.055 0.000 0.993 281 Q CB 0.559 29.277 28.738 -0.034 0.000 1.265 281 Q HN 0.226 nan 8.270 nan 0.000 0.423 282 R N 0.694 121.125 120.500 -0.115 0.000 2.643 282 R HA 0.151 4.491 4.340 0.000 0.000 0.272 282 R C -0.863 175.344 176.300 -0.155 0.000 0.995 282 R CA -0.407 55.528 56.100 -0.275 0.000 1.032 282 R CB 0.691 30.709 30.300 -0.470 0.000 1.126 282 R HN 0.676 nan 8.270 nan 0.000 0.505 283 Y N 0.321 120.566 120.300 -0.093 0.000 3.689 283 Y HA -0.241 4.309 4.550 0.000 0.000 0.221 283 Y C 0.638 176.435 175.900 -0.172 0.000 1.247 283 Y CA 0.117 58.145 58.100 -0.120 0.000 1.671 283 Y CB -2.084 36.322 38.460 -0.090 0.000 1.521 283 Y HN 0.607 nan 8.280 nan 0.000 0.632 284 L N -1.484 119.683 121.223 -0.094 0.000 2.418 284 L HA 0.294 4.634 4.340 0.000 0.000 0.218 284 L C 1.540 178.188 176.870 -0.370 0.000 1.125 284 L CA 0.878 55.624 54.840 -0.156 0.000 0.835 284 L CB -0.031 41.964 42.059 -0.108 0.000 0.953 284 L HN 0.442 nan 8.230 nan 0.000 0.454 285 A N -1.990 120.546 122.820 -0.474 0.000 2.504 285 A HA 0.519 4.839 4.320 0.000 0.000 0.285 285 A C -1.567 175.656 177.584 -0.602 0.000 1.261 285 A CA -0.605 50.812 52.037 -1.034 0.000 0.741 285 A CB 0.598 19.296 19.000 -0.502 0.000 1.327 285 A HN -0.007 nan 8.150 nan 0.000 0.441 286 W N 1.203 122.292 121.300 -0.351 0.000 2.170 286 W HA 0.498 5.159 4.660 0.000 0.000 0.336 286 W C 0.376 176.806 176.519 -0.148 0.000 1.283 286 W CA -0.031 57.222 57.345 -0.154 0.000 1.224 286 W CB 0.874 30.384 29.460 0.083 0.000 1.132 286 W HN 0.819 nan 8.180 nan 0.000 0.571 287 S N 0.035 115.689 115.700 -0.078 0.000 2.851 287 S HA 0.588 5.058 4.470 0.000 0.000 0.317 287 S C 0.928 175.278 174.600 -0.417 0.000 1.144 287 S CA -0.314 57.831 58.200 -0.092 0.000 0.862 287 S CB 1.173 64.407 63.200 0.056 0.000 1.259 287 S HN 0.520 nan 8.310 nan 0.000 0.564 288 G N -0.812 107.958 108.800 -0.050 0.000 2.470 288 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 288 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 288 G C 0.764 175.701 174.900 0.061 0.000 1.121 288 G CA 0.607 45.757 45.100 0.083 0.000 0.766 288 G HN 0.830 nan 8.290 nan 0.000 0.553 289 H N -0.412 118.562 119.070 -0.161 0.000 2.549 289 H HA 0.210 4.766 4.556 0.000 0.000 0.279 289 H C 1.949 177.144 175.328 -0.221 0.000 1.018 289 H CA 0.013 55.991 56.048 -0.116 0.000 1.175 289 H CB 0.716 30.468 29.762 -0.017 0.000 1.485 289 H HN 0.313 nan 8.280 nan 0.000 0.543 290 S N 0.618 116.129 115.700 -0.315 0.000 2.399 290 S HA -0.135 4.335 4.470 0.000 0.000 0.231 290 S C 2.340 176.870 174.600 -0.118 0.000 1.022 290 S CA 0.899 58.935 58.200 -0.273 0.000 0.983 290 S CB 0.083 63.034 63.200 -0.416 0.000 0.803 290 S HN 0.514 nan 8.310 nan 0.000 0.480 291 A N 1.369 124.136 122.820 -0.090 0.000 1.970 291 A HA 0.054 4.374 4.320 0.000 0.000 0.216 291 A C 2.101 179.699 177.584 0.023 0.000 1.170 291 A CA 0.844 52.974 52.037 0.155 0.000 0.645 291 A CB -0.308 18.812 19.000 0.201 0.000 0.816 291 A HN 0.341 nan 8.150 nan 0.000 0.447 292 R N -0.523 119.934 120.500 -0.071 0.000 2.070 292 R HA -0.096 4.244 4.340 0.000 0.000 0.233 292 R C 2.016 178.342 176.300 0.042 0.000 1.137 292 R CA 1.708 57.800 56.100 -0.013 0.000 0.945 292 R CB -0.482 29.786 30.300 -0.054 0.000 0.845 292 R HN 0.355 nan 8.270 nan 0.000 0.430 293 V N -0.169 119.609 119.914 -0.227 0.000 2.407 293 V HA -0.181 3.939 4.120 0.000 0.000 0.248 293 V C 2.232 178.261 176.094 -0.108 0.000 1.055 293 V CA 2.095 64.115 62.300 -0.466 0.000 1.049 293 V CB -0.902 30.517 31.823 -0.673 0.000 0.662 293 V HN 0.595 nan 8.190 nan 0.000 0.455 294 G N -0.463 108.334 108.800 -0.006 0.000 2.404 294 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 294 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 294 G C 1.792 176.773 174.900 0.136 0.000 1.189 294 G CA 0.891 46.050 45.100 0.099 0.000 0.789 294 G HN 0.584 nan 8.290 nan 0.000 0.533 295 A N 1.324 124.166 122.820 0.038 0.000 1.908 295 A HA 0.185 4.505 4.320 0.000 0.000 0.218 295 A C 2.807 180.377 177.584 -0.023 0.000 1.181 295 A CA 2.432 54.348 52.037 -0.202 0.000 0.627 295 A CB -0.867 17.857 19.000 -0.460 0.000 0.818 295 A HN 0.841 nan 8.150 nan 0.000 0.445 296 A N -0.363 122.507 122.820 0.082 0.000 1.940 296 A HA -0.174 4.146 4.320 0.000 0.000 0.219 296 A C 2.238 179.871 177.584 0.081 0.000 1.176 296 A CA 1.655 53.776 52.037 0.141 0.000 0.631 296 A CB -0.397 18.767 19.000 0.273 0.000 0.814 296 A HN 0.582 nan 8.150 nan 0.000 0.446 297 R N -0.699 119.845 120.500 0.074 0.000 2.161 297 R HA -0.011 4.329 4.340 0.000 0.000 0.213 297 R C 1.261 177.593 176.300 0.054 0.000 1.055 297 R CA 1.037 57.171 56.100 0.056 0.000 0.996 297 R CB -0.160 30.169 30.300 0.049 0.000 0.901 297 R HN 0.421 nan 8.270 nan 0.000 0.456 298 D N 0.597 121.040 120.400 0.072 0.000 2.149 298 D HA -0.109 4.531 4.640 0.000 0.000 0.201 298 D C 1.763 178.096 176.300 0.055 0.000 0.972 298 D CA 1.096 55.144 54.000 0.080 0.000 0.835 298 D CB 0.021 40.909 40.800 0.148 0.000 0.966 298 D HN 0.107 nan 8.370 nan 0.000 0.476 299 M N 0.598 120.222 119.600 0.040 0.000 2.117 299 M HA -0.152 4.328 4.480 0.000 0.000 0.262 299 M C 2.064 178.380 176.300 0.026 0.000 1.065 299 M CA 1.517 56.834 55.300 0.028 0.000 1.114 299 M CB 0.066 32.681 32.600 0.025 0.000 1.361 299 M HN -0.004 nan 8.290 nan 0.000 0.408 300 A N -0.301 122.534 122.820 0.025 0.000 1.898 300 A HA -0.149 4.171 4.320 0.000 0.000 0.216 300 A C 2.104 179.698 177.584 0.016 0.000 1.181 300 A CA 1.471 53.516 52.037 0.014 0.000 0.620 300 A CB -0.590 18.414 19.000 0.007 0.000 0.819 300 A HN 0.446 nan 8.150 nan 0.000 0.442 301 R N -0.698 119.816 120.500 0.024 0.000 2.096 301 R HA -0.076 4.264 4.340 0.000 0.000 0.235 301 R C 2.138 178.452 176.300 0.023 0.000 1.127 301 R CA 1.133 57.247 56.100 0.024 0.000 0.968 301 R CB -0.303 30.015 30.300 0.030 0.000 0.861 301 R HN 0.495 nan 8.270 nan 0.000 0.440 302 A N -0.235 122.601 122.820 0.027 0.000 2.235 302 A HA 0.152 4.472 4.320 0.000 0.000 0.208 302 A C 1.197 178.792 177.584 0.019 0.000 1.172 302 A CA 0.816 52.868 52.037 0.026 0.000 0.786 302 A CB -0.064 18.955 19.000 0.032 0.000 0.804 302 A HN 0.460 nan 8.150 nan 0.000 0.479 303 G N -0.860 107.950 108.800 0.016 0.000 2.182 303 G HA2 -0.170 3.791 3.960 0.000 0.000 0.248 303 G HA3 -0.170 3.791 3.960 0.000 0.000 0.248 303 G C 0.081 174.987 174.900 0.011 0.000 1.042 303 G CA 0.105 45.212 45.100 0.011 0.000 0.775 303 G HN 0.739 nan 8.290 nan 0.000 0.501 304 V N 1.024 120.947 119.914 0.014 0.000 2.715 304 V HA 0.469 4.589 4.120 0.000 0.000 0.299 304 V C 1.562 177.663 176.094 0.012 0.000 1.054 304 V CA 0.288 62.597 62.300 0.014 0.000 1.077 304 V CB 1.567 33.401 31.823 0.018 0.000 0.972 304 V HN 1.284 nan 8.190 nan 0.000 0.484 305 S N 5.005 120.712 115.700 0.012 0.000 2.596 305 S HA -0.035 4.435 4.470 0.000 0.000 0.298 305 S C 1.207 175.815 174.600 0.012 0.000 1.255 305 S CA 0.113 58.319 58.200 0.010 0.000 1.083 305 S CB -0.103 63.103 63.200 0.010 0.000 0.837 305 S HN 0.823 nan 8.310 nan 0.000 0.499 306 I N 5.401 125.973 120.570 0.004 0.000 2.147 306 I HA -0.139 4.031 4.170 0.000 0.000 0.245 306 I C -0.927 175.201 176.117 0.018 0.000 1.059 306 I CA 1.940 63.240 61.300 0.000 0.000 1.320 306 I CB -1.258 36.733 38.000 -0.016 0.000 1.021 306 I HN 0.595 nan 8.210 nan 0.000 0.415 307 P HA -0.203 nan 4.420 nan 0.000 0.216 307 P C 1.657 178.985 177.300 0.047 0.000 1.153 307 P CA 1.784 64.905 63.100 0.034 0.000 0.844 307 P CB -0.232 31.481 31.700 0.022 0.000 0.787 308 E N -0.371 119.850 120.200 0.035 0.000 2.209 308 E HA -0.140 4.210 4.350 0.000 0.000 0.196 308 E C 2.044 178.675 176.600 0.053 0.000 0.993 308 E CA 0.672 57.092 56.400 0.033 0.000 0.819 308 E CB -0.459 29.254 29.700 0.022 0.000 0.745 308 E HN 0.209 nan 8.360 nan 0.000 0.477 309 I N -0.155 120.460 120.570 0.074 0.000 2.406 309 I HA -0.217 3.953 4.170 0.000 0.000 0.249 309 I C 2.193 178.463 176.117 0.255 0.000 1.122 309 I CA 0.627 62.002 61.300 0.126 0.000 1.431 309 I CB -0.023 38.029 38.000 0.086 0.000 1.087 309 I HN 0.235 nan 8.210 nan 0.000 0.424 310 M N -0.322 119.413 119.600 0.225 0.000 2.175 310 M HA -0.212 4.268 4.480 0.000 0.000 0.264 310 M C 2.342 178.746 176.300 0.174 0.000 1.063 310 M CA 1.500 57.000 55.300 0.334 0.000 1.119 310 M CB -0.375 32.345 32.600 0.200 0.000 1.377 310 M HN 0.192 nan 8.290 nan 0.000 0.415 311 Q N 0.721 120.569 119.800 0.080 0.000 2.084 311 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 311 Q C 2.039 178.012 176.000 -0.046 0.000 0.978 311 Q CA 2.081 57.888 55.803 0.007 0.000 0.844 311 Q CB -0.255 28.487 28.738 0.007 0.000 0.898 311 Q HN 0.527 nan 8.270 nan 0.000 0.426 312 A N 0.086 122.895 122.820 -0.018 0.000 1.859 312 A HA -0.165 4.155 4.320 0.000 0.000 0.217 312 A C 2.208 179.663 177.584 -0.215 0.000 1.198 312 A CA 2.172 54.166 52.037 -0.071 0.000 0.629 312 A CB -1.198 17.799 19.000 -0.005 0.000 0.830 312 A HN 0.539 nan 8.150 nan 0.000 0.446 313 G N -2.683 105.892 108.800 -0.375 0.000 2.939 313 G HA2 0.385 4.345 3.960 0.000 0.000 0.210 313 G HA3 0.385 4.345 3.960 0.000 0.000 0.210 313 G C 1.111 175.402 174.900 -1.014 0.000 1.160 313 G CA 0.617 45.087 45.100 -1.049 0.000 0.770 313 G HN 1.783 nan 8.290 nan 0.000 0.543 314 G N -1.050 107.429 108.800 -0.535 0.000 2.149 314 G HA2 -0.227 3.733 3.960 0.000 0.000 0.235 314 G HA3 -0.227 3.733 3.960 0.000 0.000 0.235 314 G C 0.144 174.868 174.900 -0.293 0.000 1.018 314 G CA -0.190 44.698 45.100 -0.352 0.000 0.728 314 G HN 0.243 nan 8.290 nan 0.000 0.508 315 W N 0.198 121.476 121.300 -0.037 0.000 2.376 315 W HA 0.562 5.222 4.660 0.000 0.000 0.322 315 W C 1.341 177.839 176.519 -0.036 0.000 1.160 315 W CA 0.138 57.458 57.345 -0.043 0.000 1.218 315 W CB 1.225 30.646 29.460 -0.066 0.000 1.205 315 W HN 0.378 nan 8.180 nan 0.000 0.559 316 T N -0.800 113.867 114.554 0.188 0.000 3.069 316 T HA 0.069 4.419 4.350 0.000 0.000 0.252 316 T C -0.077 174.669 174.700 0.076 0.000 1.053 316 T CA -0.087 62.072 62.100 0.099 0.000 0.964 316 T CB -0.314 68.590 68.868 0.060 0.000 1.005 316 T HN 0.439 nan 8.240 nan 0.000 0.532 317 N N -0.396 118.357 118.700 0.088 0.000 2.825 317 N HA 0.343 5.083 4.740 0.000 0.000 0.253 317 N C 0.066 175.547 175.510 -0.050 0.000 1.426 317 N CA -0.481 52.577 53.050 0.014 0.000 0.851 317 N CB 1.435 39.921 38.487 -0.001 0.000 1.470 317 N HN 0.092 nan 8.380 nan 0.000 0.517 318 V N -1.932 117.919 119.914 -0.105 0.000 3.421 318 V HA 0.355 4.475 4.120 0.000 0.000 0.316 318 V C 0.495 176.427 176.094 -0.269 0.000 1.347 318 V CA 0.088 62.267 62.300 -0.202 0.000 1.183 318 V CB -1.051 30.686 31.823 -0.144 0.000 1.092 318 V HN 0.518 nan 8.190 nan 0.000 0.433 319 N N 1.479 120.039 118.700 -0.233 0.000 2.058 319 N HA -0.075 4.665 4.740 0.000 0.000 0.191 319 N C 1.566 176.866 175.510 -0.351 0.000 1.037 319 N CA 1.968 54.882 53.050 -0.226 0.000 0.848 319 N CB -0.262 38.139 38.487 -0.144 0.000 1.021 319 N HN 0.427 nan 8.380 nan 0.000 0.422 320 I N 0.316 120.570 120.570 -0.526 0.000 2.193 320 I HA -0.105 4.065 4.170 0.000 0.000 0.240 320 I C 2.369 177.814 176.117 -1.119 0.000 1.084 320 I CA 0.652 61.476 61.300 -0.793 0.000 1.365 320 I CB -1.338 36.173 38.000 -0.816 0.000 1.064 320 I HN -0.045 nan 8.210 nan 0.000 0.410 321 V N 0.553 119.730 119.914 -1.229 0.000 2.568 321 V HA -0.289 3.831 4.120 0.000 0.000 0.253 321 V C 2.395 178.212 176.094 -0.462 0.000 1.072 321 V CA 1.642 63.381 62.300 -0.935 0.000 1.084 321 V CB -0.286 31.053 31.823 -0.806 0.000 0.676 321 V HN 0.286 nan 8.190 nan 0.000 0.469 322 M N 0.201 119.571 119.600 -0.383 0.000 2.476 322 M HA 0.002 4.482 4.480 0.000 0.000 0.262 322 M C 1.677 177.885 176.300 -0.155 0.000 1.079 322 M CA 1.520 56.692 55.300 -0.214 0.000 1.104 322 M CB -0.827 31.667 32.600 -0.178 0.000 1.409 322 M HN 0.494 nan 8.290 nan 0.000 0.467 323 N N -1.829 116.751 118.700 -0.199 0.000 2.368 323 N HA -0.078 4.663 4.740 0.000 0.000 0.176 323 N C 0.915 176.487 175.510 0.103 0.000 1.021 323 N CA 0.523 53.533 53.050 -0.066 0.000 0.888 323 N CB 0.120 38.557 38.487 -0.083 0.000 0.995 323 N HN 0.250 nan 8.380 nan 0.000 0.437 324 Y N 1.329 121.544 120.300 -0.142 0.000 2.373 324 Y HA 0.055 4.605 4.550 0.000 0.000 0.293 324 Y C 1.923 177.772 175.900 -0.084 0.000 1.129 324 Y CA 0.266 58.300 58.100 -0.110 0.000 1.226 324 Y CB -0.330 38.051 38.460 -0.130 0.000 1.000 324 Y HN 0.157 nan 8.280 nan 0.000 0.549 325 I N -1.280 119.328 120.570 0.063 0.000 4.009 325 I HA 0.221 4.391 4.170 0.000 0.000 0.331 325 I C 1.565 177.680 176.117 -0.004 0.000 1.462 325 I CA -0.188 61.123 61.300 0.018 0.000 1.117 325 I CB 0.060 38.056 38.000 -0.006 0.000 1.091 325 I HN -0.109 nan 8.210 nan 0.000 0.410 326 R N 2.033 122.529 120.500 -0.006 0.000 2.139 326 R HA -0.163 4.177 4.340 0.000 0.000 0.243 326 R C 1.322 177.616 176.300 -0.011 0.000 1.145 326 R CA 2.168 58.258 56.100 -0.017 0.000 0.976 326 R CB -1.110 29.179 30.300 -0.017 0.000 0.866 326 R HN 0.564 nan 8.270 nan 0.000 0.449 327 N N 1.037 119.735 118.700 -0.003 0.000 2.280 327 N HA 0.040 4.780 4.740 0.000 0.000 0.192 327 N C -0.011 175.500 175.510 0.000 0.000 1.109 327 N CA 0.031 53.080 53.050 -0.002 0.000 0.855 327 N CB 0.180 38.667 38.487 -0.000 0.000 0.974 327 N HN 0.205 nan 8.380 nan 0.000 0.482 328 L N 0.946 122.169 121.223 0.000 0.000 2.426 328 L HA 0.086 4.426 4.340 0.000 0.000 0.271 328 L C 1.044 177.913 176.870 -0.001 0.000 1.169 328 L CA -0.068 54.773 54.840 0.003 0.000 0.836 328 L CB 0.678 42.739 42.059 0.003 0.000 1.112 328 L HN 0.035 nan 8.230 nan 0.000 0.465 329 D N 0.734 121.135 120.400 0.002 0.000 2.218 329 D HA -0.135 4.505 4.640 0.000 0.000 0.204 329 D C 1.897 178.196 176.300 -0.002 0.000 0.976 329 D CA 1.593 55.593 54.000 -0.000 0.000 0.853 329 D CB 0.367 41.168 40.800 0.002 0.000 0.939 329 D HN 0.693 nan 8.370 nan 0.000 0.481 330 S N 0.217 115.916 115.700 -0.002 0.000 2.555 330 S HA -0.070 4.401 4.470 0.000 0.000 0.230 330 S C 1.068 175.662 174.600 -0.009 0.000 0.978 330 S CA 0.535 58.733 58.200 -0.004 0.000 0.934 330 S CB 0.164 63.363 63.200 -0.002 0.000 0.766 330 S HN 0.091 nan 8.310 nan 0.000 0.533 331 E N 1.493 121.686 120.200 -0.011 0.000 2.685 331 E HA 0.136 4.486 4.350 0.000 0.000 0.208 331 E C 0.759 177.349 176.600 -0.015 0.000 0.996 331 E CA 0.374 56.763 56.400 -0.017 0.000 1.054 331 E CB 0.248 29.934 29.700 -0.022 0.000 1.075 331 E HN 0.760 nan 8.360 nan 0.000 0.460 332 T N -1.672 112.875 114.554 -0.011 0.000 3.023 332 T HA 0.243 4.593 4.350 0.000 0.000 0.266 332 T C 1.169 175.862 174.700 -0.012 0.000 1.093 332 T CA 0.487 62.581 62.100 -0.011 0.000 1.129 332 T CB 0.203 69.067 68.868 -0.007 0.000 0.899 332 T HN 0.330 nan 8.240 nan 0.000 0.491 333 G N 0.274 109.066 108.800 -0.012 0.000 2.592 333 G HA2 0.251 4.211 3.960 0.000 0.000 0.684 333 G HA3 0.251 4.211 3.960 0.000 0.000 0.684 333 G C 0.638 175.532 174.900 -0.010 0.000 1.291 333 G CA -0.362 44.730 45.100 -0.013 0.000 0.891 333 G HN 0.673 nan 8.290 nan 0.000 0.544 334 A N -0.709 122.105 122.820 -0.011 0.000 1.858 334 A HA 0.125 4.445 4.320 0.000 0.000 0.216 334 A C 2.662 180.241 177.584 -0.008 0.000 1.190 334 A CA 3.097 55.129 52.037 -0.009 0.000 0.617 334 A CB -0.440 18.555 19.000 -0.009 0.000 0.827 334 A HN 0.994 nan 8.150 nan 0.000 0.443 335 M N -0.329 119.267 119.600 -0.008 0.000 2.108 335 M HA -0.137 4.343 4.480 0.000 0.000 0.257 335 M C 2.175 178.471 176.300 -0.006 0.000 1.071 335 M CA 1.376 56.672 55.300 -0.007 0.000 1.093 335 M CB -1.446 31.149 32.600 -0.008 0.000 1.345 335 M HN 0.214 nan 8.290 nan 0.000 0.403 336 V N -0.910 119.000 119.914 -0.007 0.000 2.427 336 V HA -0.237 3.884 4.120 0.000 0.000 0.248 336 V C 2.536 178.627 176.094 -0.005 0.000 1.051 336 V CA 1.630 63.927 62.300 -0.005 0.000 1.048 336 V CB -0.555 31.265 31.823 -0.006 0.000 0.666 336 V HN 0.427 nan 8.190 nan 0.000 0.456 337 R N -0.810 119.686 120.500 -0.005 0.000 2.081 337 R HA -0.169 4.171 4.340 0.000 0.000 0.235 337 R C 2.192 178.490 176.300 -0.004 0.000 1.131 337 R CA 1.628 57.725 56.100 -0.005 0.000 0.960 337 R CB -0.274 30.023 30.300 -0.005 0.000 0.856 337 R HN 0.348 nan 8.270 nan 0.000 0.436 338 L N 0.393 121.613 121.223 -0.005 0.000 1.988 338 L HA -0.151 4.189 4.340 0.000 0.000 0.207 338 L C 2.178 179.046 176.870 -0.004 0.000 1.071 338 L CA 1.569 56.406 54.840 -0.004 0.000 0.744 338 L CB -0.473 41.583 42.059 -0.005 0.000 0.893 338 L HN 0.196 nan 8.230 nan 0.000 0.433 339 L N -0.985 120.236 121.223 -0.004 0.000 2.127 339 L HA -0.242 4.099 4.340 0.000 0.000 0.211 339 L C 2.039 178.907 176.870 -0.003 0.000 1.089 339 L CA 1.293 56.131 54.840 -0.003 0.000 0.757 339 L CB -0.377 41.680 42.059 -0.004 0.000 0.899 339 L HN 0.332 nan 8.230 nan 0.000 0.434 340 E N -0.868 119.330 120.200 -0.003 0.000 2.479 340 E HA -0.005 4.345 4.350 0.000 0.000 0.193 340 E C -0.464 176.135 176.600 -0.002 0.000 1.049 340 E CA -0.188 56.211 56.400 -0.002 0.000 0.870 340 E CB 0.264 29.963 29.700 -0.002 0.000 0.944 340 E HN 0.333 nan 8.360 nan 0.000 0.492 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683