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 2rag_1_B DATA FIRST_RESID 37 DATA SEQUENCE SKADKALHDK FLTLDTHLDT PAHFGRPGWD IADHHEVEHD FSQVDLPRMN DATA SEQUENCE QGGLDGGFFV VYIGQGELTE KGYTYARDYA LHRTIEIREM LAANPDTFEM DATA SEQUENCE ALTSDDARRI AKAGKKFAFV SMENSWPVGE DLSLVETFYK EGLRMAGPVH DATA SEQUENCE FRNNQLADSS TDPKGKIWNG YSPLGLRWLA EANRLGIVID VSHASDDVVD DATA SEQUENCE QSVALSKAPI IASHSGPKAV YDHPRNLDDA RLKKIADAGG AIcINSIYLT DATA SEQUENCE DTTPSPEXXX XXXXXXXAPD MKTATPEAVK AYADKRAAID KAHPAARGDF DATA SEQUENCE DLYMKSMLHV LKVAGPKGVc VGADWDGGGG MDGFEDITDL PKITARLKAE DATA SEQUENCE GYSDADIEAI WSGNVLRIVD AAQAYAKSV 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.608 174.600 0.013 0.000 1.055 37 S CA 0.000 58.203 58.200 0.006 0.000 1.107 37 S CB 0.000 63.208 63.200 0.014 0.000 0.593 38 K N 2.458 122.866 120.400 0.013 0.000 2.209 38 K HA -0.063 4.258 4.320 0.002 0.000 0.204 38 K C 2.146 178.763 176.600 0.028 0.000 1.048 38 K CA 1.401 57.698 56.287 0.016 0.000 0.940 38 K CB -0.176 32.330 32.500 0.010 0.000 0.729 38 K HN 0.644 nan 8.250 nan 0.000 0.451 39 A N 1.810 124.650 122.820 0.033 0.000 1.898 39 A HA -0.174 4.147 4.320 0.002 0.000 0.216 39 A C 1.599 179.223 177.584 0.066 0.000 1.181 39 A CA 1.595 53.659 52.037 0.044 0.000 0.620 39 A CB -0.229 18.797 19.000 0.044 0.000 0.819 39 A HN 0.151 nan 8.150 nan 0.000 0.442 40 D N 0.077 120.516 120.400 0.066 0.000 2.097 40 D HA -0.115 4.526 4.640 0.002 0.000 0.197 40 D C 1.874 178.246 176.300 0.120 0.000 0.984 40 D CA 1.358 55.414 54.000 0.093 0.000 0.826 40 D CB -0.312 40.523 40.800 0.059 0.000 0.973 40 D HN 0.478 nan 8.370 nan 0.000 0.460 41 K N 0.845 121.294 120.400 0.082 0.000 2.103 41 K HA -0.069 4.252 4.320 0.002 0.000 0.207 41 K C 2.139 178.803 176.600 0.106 0.000 1.048 41 K CA 1.091 57.439 56.287 0.102 0.000 0.930 41 K CB -0.053 32.478 32.500 0.052 0.000 0.716 41 K HN 0.024 nan 8.250 nan 0.000 0.444 42 A N 1.541 124.403 122.820 0.070 0.000 1.877 42 A HA -0.159 4.162 4.320 0.002 0.000 0.216 42 A C 2.129 179.737 177.584 0.040 0.000 1.186 42 A CA 1.198 53.258 52.037 0.039 0.000 0.620 42 A CB -0.538 18.479 19.000 0.028 0.000 0.822 42 A HN 0.239 nan 8.150 nan 0.000 0.443 43 L N -0.848 120.433 121.223 0.096 0.000 1.976 43 L HA -0.158 4.184 4.340 0.002 0.000 0.209 43 L C 2.359 179.337 176.870 0.180 0.000 1.071 43 L CA 2.977 57.893 54.840 0.128 0.000 0.746 43 L CB -1.061 41.132 42.059 0.224 0.000 0.890 43 L HN 0.598 nan 8.230 nan 0.000 0.432 44 H N -0.536 118.642 119.070 0.179 0.000 2.353 44 H HA -0.246 4.312 4.556 0.002 0.000 0.298 44 H C 1.884 177.258 175.328 0.077 0.000 1.103 44 H CA 2.227 58.401 56.048 0.212 0.000 1.293 44 H CB -0.456 29.373 29.762 0.112 0.000 1.372 44 H HN 0.611 nan 8.280 nan 0.000 0.501 45 D N -0.356 120.034 120.400 -0.017 0.000 2.311 45 D HA -0.147 4.495 4.640 0.002 0.000 0.212 45 D C 2.036 178.222 176.300 -0.190 0.000 0.972 45 D CA 1.015 54.942 54.000 -0.121 0.000 0.887 45 D CB -0.169 40.602 40.800 -0.048 0.000 0.915 45 D HN 0.435 nan 8.370 nan 0.000 0.497 46 K N -1.147 119.079 120.400 -0.291 0.000 2.366 46 K HA -0.018 4.304 4.320 0.002 0.000 0.198 46 K C -0.362 175.915 176.600 -0.538 0.000 1.044 46 K CA 0.241 56.253 56.287 -0.457 0.000 0.973 46 K CB 0.075 32.189 32.500 -0.643 0.000 0.767 46 K HN 0.045 nan 8.250 nan 0.000 0.475 47 F N 0.733 120.615 119.950 -0.114 0.000 2.432 47 F HA 0.273 4.801 4.527 0.002 0.000 0.329 47 F C -0.063 175.655 175.800 -0.136 0.000 1.076 47 F CA -1.463 56.485 58.000 -0.087 0.000 1.018 47 F CB 0.862 39.830 39.000 -0.054 0.000 1.201 47 F HN -0.226 nan 8.300 nan 0.000 0.489 48 L N 3.078 124.420 121.223 0.198 0.000 2.283 48 L HA 0.414 4.755 4.340 0.002 0.000 0.287 48 L C 0.146 177.139 176.870 0.206 0.000 1.073 48 L CA 0.041 54.985 54.840 0.173 0.000 0.822 48 L CB -0.141 42.046 42.059 0.214 0.000 1.186 48 L HN 0.737 nan 8.230 nan 0.000 0.436 49 T N 3.569 118.166 114.554 0.071 0.000 2.895 49 T HA 0.788 5.139 4.350 0.002 0.000 0.283 49 T C -0.583 174.293 174.700 0.293 0.000 1.014 49 T CA -0.792 61.344 62.100 0.059 0.000 1.037 49 T CB 1.626 70.125 68.868 -0.615 0.000 1.006 49 T HN 0.717 nan 8.240 nan 0.000 0.468 50 L N -1.034 120.504 121.223 0.526 0.000 2.556 50 L HA 0.782 5.124 4.340 0.002 0.000 0.257 50 L C -1.689 175.516 176.870 0.557 0.000 0.955 50 L CA -0.803 54.339 54.840 0.503 0.000 0.850 50 L CB 2.144 44.626 42.059 0.705 0.000 1.398 50 L HN 0.754 nan 8.230 nan 0.000 0.412 51 D N 0.915 121.583 120.400 0.448 0.000 2.362 51 D HA 0.359 5.000 4.640 0.002 0.000 0.247 51 D C 0.264 176.786 176.300 0.370 0.000 1.050 51 D CA 0.197 54.443 54.000 0.409 0.000 0.839 51 D CB 2.521 43.567 40.800 0.410 0.000 1.283 51 D HN 0.898 nan 8.370 nan 0.000 0.477 52 T N 0.489 115.219 114.554 0.292 0.000 3.169 52 T HA 0.034 4.385 4.350 0.002 0.000 0.250 52 T C 0.552 175.384 174.700 0.221 0.000 1.111 52 T CA 0.268 62.497 62.100 0.215 0.000 1.010 52 T CB -0.289 68.579 68.868 -0.000 0.000 0.984 52 T HN 0.460 nan 8.240 nan 0.000 0.537 53 H N 0.254 119.361 119.070 0.062 0.000 2.803 53 H HA 0.416 4.974 4.556 0.002 0.000 0.219 53 H C -1.109 174.166 175.328 -0.088 0.000 1.379 53 H CA -0.658 55.352 56.048 -0.064 0.000 1.415 53 H CB -0.401 29.194 29.762 -0.279 0.000 1.943 53 H HN 0.218 nan 8.280 nan 0.000 0.569 54 L N 2.183 123.270 121.223 -0.228 0.000 2.295 54 L HA 0.187 4.528 4.340 0.002 0.000 0.288 54 L C 0.550 177.206 176.870 -0.356 0.000 1.079 54 L CA -0.197 54.480 54.840 -0.271 0.000 0.830 54 L CB 0.797 42.529 42.059 -0.546 0.000 1.200 54 L HN 0.526 nan 8.230 nan 0.000 0.438 55 D N 1.235 121.444 120.400 -0.318 0.000 2.352 55 D HA -0.054 4.587 4.640 0.002 0.000 0.232 55 D C 1.676 177.736 176.300 -0.400 0.000 1.055 55 D CA 0.382 54.171 54.000 -0.352 0.000 0.891 55 D CB 0.370 40.992 40.800 -0.296 0.000 0.897 55 D HN 0.560 nan 8.370 nan 0.000 0.529 56 T N 1.002 115.349 114.554 -0.344 0.000 2.760 56 T HA -0.160 4.191 4.350 0.002 0.000 0.269 56 T C -0.852 173.315 174.700 -0.888 0.000 1.047 56 T CA 0.855 62.697 62.100 -0.430 0.000 1.139 56 T CB -1.112 67.761 68.868 0.009 0.000 0.855 56 T HN 0.260 nan 8.240 nan 0.000 0.471 57 P HA -0.031 nan 4.420 nan 0.000 0.220 57 P C 1.361 178.134 177.300 -0.878 0.000 1.144 57 P CA 1.084 63.302 63.100 -1.470 0.000 0.800 57 P CB -0.232 31.093 31.700 -0.627 0.000 0.772 58 A N -1.331 121.104 122.820 -0.642 0.000 2.125 58 A HA -0.211 4.111 4.320 0.002 0.000 0.219 58 A C 1.642 178.989 177.584 -0.396 0.000 1.156 58 A CA 1.420 53.208 52.037 -0.414 0.000 0.671 58 A CB -1.483 17.305 19.000 -0.353 0.000 0.794 58 A HN 0.369 nan 8.150 nan 0.000 0.459 59 H N -2.719 116.025 119.070 -0.542 0.000 2.562 59 H HA 0.118 4.675 4.556 0.002 0.000 0.267 59 H C 1.345 176.426 175.328 -0.411 0.000 0.959 59 H CA 0.075 55.692 56.048 -0.718 0.000 1.204 59 H CB 0.084 28.950 29.762 -1.494 0.000 1.430 59 H HN 0.450 nan 8.280 nan 0.000 0.545 60 F N 0.712 120.527 119.950 -0.225 0.000 2.161 60 F HA -0.088 4.440 4.527 0.002 0.000 0.300 60 F C 2.497 178.314 175.800 0.028 0.000 1.089 60 F CA 1.354 59.343 58.000 -0.018 0.000 1.282 60 F CB -1.050 37.927 39.000 -0.038 0.000 1.010 60 F HN 0.193 nan 8.300 nan 0.000 0.485 61 G N -0.567 108.333 108.800 0.168 0.000 2.920 61 G HA2 -0.082 3.879 3.960 0.002 0.000 0.208 61 G HA3 -0.082 3.879 3.960 0.002 0.000 0.208 61 G C 0.909 175.881 174.900 0.122 0.000 1.159 61 G CA -0.383 44.792 45.100 0.126 0.000 0.784 61 G HN 0.135 nan 8.290 nan 0.000 0.535 62 R N 1.101 121.676 120.500 0.125 0.000 2.442 62 R HA 0.194 4.535 4.340 0.002 0.000 0.291 62 R C -2.391 174.026 176.300 0.195 0.000 1.069 62 R CA -1.459 54.720 56.100 0.131 0.000 1.022 62 R CB 0.360 30.710 30.300 0.083 0.000 0.976 62 R HN -0.068 nan 8.270 nan 0.000 0.443 63 P HA -0.047 nan 4.420 nan 0.000 0.256 63 P C 0.263 177.660 177.300 0.162 0.000 1.173 63 P CA 1.293 64.473 63.100 0.134 0.000 0.768 63 P CB 0.549 32.309 31.700 0.100 0.000 0.758 64 G N 1.975 110.863 108.800 0.147 0.000 2.212 64 G HA2 -0.281 3.680 3.960 0.002 0.000 0.266 64 G HA3 -0.281 3.680 3.960 0.002 0.000 0.266 64 G C 0.027 175.029 174.900 0.170 0.000 0.978 64 G CA -0.351 44.825 45.100 0.127 0.000 0.632 64 G HN 0.510 nan 8.290 nan 0.000 0.537 65 W N 2.004 123.348 121.300 0.073 0.000 2.264 65 W HA 0.520 5.181 4.660 0.002 0.000 0.331 65 W C -0.080 176.490 176.519 0.085 0.000 1.364 65 W CA 0.755 58.156 57.345 0.094 0.000 1.253 65 W CB 0.680 30.188 29.460 0.080 0.000 1.215 65 W HN 0.107 nan 8.180 nan 0.000 0.561 66 D N 5.975 126.138 120.400 -0.396 0.000 2.788 66 D HA 0.072 4.713 4.640 0.002 0.000 0.247 66 D C 0.532 176.457 176.300 -0.626 0.000 1.236 66 D CA -0.496 53.311 54.000 -0.321 0.000 0.898 66 D CB 1.524 42.205 40.800 -0.199 0.000 1.401 66 D HN 0.559 nan 8.370 nan 0.000 0.549 67 I N 2.930 123.262 120.570 -0.397 0.000 2.700 67 I HA -0.194 3.977 4.170 0.002 0.000 0.261 67 I C 1.786 177.846 176.117 -0.094 0.000 1.219 67 I CA 1.020 62.188 61.300 -0.221 0.000 1.463 67 I CB 0.316 38.307 38.000 -0.015 0.000 1.092 67 I HN 0.466 nan 8.210 nan 0.000 0.452 68 A N -0.302 122.447 122.820 -0.118 0.000 2.014 68 A HA -0.074 4.247 4.320 0.002 0.000 0.218 68 A C 0.880 178.395 177.584 -0.115 0.000 1.163 68 A CA 0.651 52.656 52.037 -0.053 0.000 0.652 68 A CB -0.337 18.631 19.000 -0.053 0.000 0.808 68 A HN 0.341 nan 8.150 nan 0.000 0.449 69 D N -0.355 119.904 120.400 -0.235 0.000 2.344 69 D HA 0.162 4.803 4.640 0.002 0.000 0.244 69 D C -0.138 175.886 176.300 -0.460 0.000 1.134 69 D CA 0.071 53.854 54.000 -0.362 0.000 0.930 69 D CB 0.255 40.730 40.800 -0.541 0.000 1.175 69 D HN 0.365 nan 8.370 nan 0.000 0.437 70 H N 1.637 120.418 119.070 -0.481 0.000 2.527 70 H HA 0.199 4.756 4.556 0.002 0.000 0.321 70 H C -0.527 174.486 175.328 -0.525 0.000 1.087 70 H CA 0.019 55.856 56.048 -0.350 0.000 1.337 70 H CB 0.438 30.083 29.762 -0.196 0.000 1.440 70 H HN 0.429 nan 8.280 nan 0.000 0.490 71 H N 2.647 121.558 119.070 -0.264 0.000 2.771 71 H HA 0.277 4.834 4.556 0.002 0.000 0.367 71 H C -0.345 174.910 175.328 -0.122 0.000 1.172 71 H CA -0.894 55.103 56.048 -0.085 0.000 1.186 71 H CB 1.994 31.739 29.762 -0.029 0.000 1.790 71 H HN 0.581 nan 8.280 nan 0.000 0.556 72 E N 1.576 121.812 120.200 0.060 0.000 2.165 72 E HA 0.067 4.418 4.350 0.002 0.000 0.266 72 E C 0.779 177.313 176.600 -0.110 0.000 0.889 72 E CA -0.478 55.863 56.400 -0.099 0.000 0.756 72 E CB 3.235 32.728 29.700 -0.345 0.000 1.131 72 E HN 0.349 nan 8.360 nan 0.000 0.411 73 V N 3.694 123.552 119.914 -0.093 0.000 2.380 73 V HA -0.283 3.838 4.120 0.002 0.000 0.251 73 V C 1.982 178.004 176.094 -0.121 0.000 1.063 73 V CA 2.705 64.973 62.300 -0.053 0.000 1.055 73 V CB -0.035 31.779 31.823 -0.014 0.000 0.657 73 V HN 0.755 nan 8.190 nan 0.000 0.455 74 E N -1.376 118.721 120.200 -0.172 0.000 2.150 74 E HA -0.233 4.119 4.350 0.002 0.000 0.193 74 E C 1.851 178.385 176.600 -0.110 0.000 0.985 74 E CA 1.785 58.097 56.400 -0.145 0.000 0.814 74 E CB -0.154 29.465 29.700 -0.135 0.000 0.752 74 E HN 0.916 nan 8.360 nan 0.000 0.466 75 H N -2.085 116.849 119.070 -0.227 0.000 2.615 75 H HA 0.092 4.649 4.556 0.002 0.000 0.275 75 H C 1.002 176.149 175.328 -0.301 0.000 0.981 75 H CA 0.624 56.531 56.048 -0.236 0.000 1.252 75 H CB 0.541 30.254 29.762 -0.082 0.000 1.447 75 H HN 0.072 nan 8.280 nan 0.000 0.498 76 D N -1.018 119.317 120.400 -0.107 0.000 2.417 76 D HA 0.007 4.648 4.640 0.002 0.000 0.207 76 D C -0.051 176.248 176.300 -0.002 0.000 1.075 76 D CA -0.062 53.928 54.000 -0.016 0.000 0.851 76 D CB 0.288 41.179 40.800 0.152 0.000 0.976 76 D HN 0.106 nan 8.370 nan 0.000 0.505 77 F N -0.409 119.562 119.950 0.034 0.000 2.705 77 F HA -0.285 4.244 4.527 0.002 0.000 0.413 77 F C 0.655 176.450 175.800 -0.009 0.000 0.588 77 F CA 0.820 58.830 58.000 0.017 0.000 1.187 77 F CB -2.324 36.683 39.000 0.013 0.000 1.737 77 F HN 0.027 nan 8.300 nan 0.000 0.285 78 S N 0.279 116.008 115.700 0.049 0.000 2.586 78 S HA 0.567 5.038 4.470 0.002 0.000 0.274 78 S C 0.568 175.238 174.600 0.116 0.000 1.281 78 S CA -0.357 57.876 58.200 0.054 0.000 1.035 78 S CB 2.010 65.171 63.200 -0.065 0.000 0.962 78 S HN 0.400 nan 8.310 nan 0.000 0.512 79 Q N 0.331 120.218 119.800 0.145 0.000 2.164 79 Q HA 0.360 4.701 4.340 0.002 0.000 0.226 79 Q C -0.947 174.983 176.000 -0.115 0.000 0.813 79 Q CA -0.051 55.740 55.803 -0.020 0.000 0.978 79 Q CB 1.241 29.998 28.738 0.032 0.000 1.149 79 Q HN 0.571 nan 8.270 nan 0.000 0.489 80 V N 1.821 121.780 119.914 0.075 0.000 2.733 80 V HA 0.420 4.541 4.120 0.002 0.000 0.306 80 V C -1.365 174.915 176.094 0.309 0.000 1.084 80 V CA -0.855 61.509 62.300 0.106 0.000 0.905 80 V CB 2.078 33.981 31.823 0.133 0.000 1.010 80 V HN 0.327 nan 8.190 nan 0.000 0.424 81 D N 2.555 123.093 120.400 0.230 0.000 2.710 81 D HA 0.302 4.943 4.640 0.002 0.000 0.276 81 D C 0.287 176.703 176.300 0.194 0.000 1.267 81 D CA -0.808 53.356 54.000 0.274 0.000 0.772 81 D CB 1.283 42.226 40.800 0.238 0.000 1.299 81 D HN 0.286 nan 8.370 nan 0.000 0.421 82 L N 0.422 121.777 121.223 0.219 0.000 1.989 82 L HA 0.094 4.435 4.340 0.002 0.000 0.211 82 L C -1.058 175.838 176.870 0.044 0.000 1.071 82 L CA 2.144 57.082 54.840 0.165 0.000 0.749 82 L CB -1.610 40.559 42.059 0.183 0.000 0.890 82 L HN 0.464 nan 8.230 nan 0.000 0.431 83 P HA -0.176 nan 4.420 nan 0.000 0.215 83 P C 1.463 178.770 177.300 0.011 0.000 1.157 83 P CA 1.791 64.911 63.100 0.034 0.000 0.874 83 P CB -0.103 31.661 31.700 0.107 0.000 0.790 84 R N -1.544 118.920 120.500 -0.060 0.000 2.148 84 R HA 0.077 4.418 4.340 0.002 0.000 0.223 84 R C 2.324 178.579 176.300 -0.076 0.000 1.088 84 R CA 1.038 57.080 56.100 -0.097 0.000 0.985 84 R CB -0.526 29.657 30.300 -0.195 0.000 0.880 84 R HN 0.265 nan 8.270 nan 0.000 0.451 85 M N 0.012 119.590 119.600 -0.036 0.000 2.175 85 M HA -0.140 4.341 4.480 0.002 0.000 0.264 85 M C 1.492 177.762 176.300 -0.050 0.000 1.063 85 M CA 1.704 56.982 55.300 -0.036 0.000 1.119 85 M CB -0.225 32.379 32.600 0.006 0.000 1.377 85 M HN 0.231 nan 8.290 nan 0.000 0.415 86 N N -0.350 118.324 118.700 -0.044 0.000 2.135 86 N HA -0.193 4.548 4.740 0.002 0.000 0.186 86 N C 1.764 177.259 175.510 -0.025 0.000 1.027 86 N CA 0.882 53.907 53.050 -0.043 0.000 0.849 86 N CB -0.076 38.387 38.487 -0.039 0.000 1.002 86 N HN 0.380 nan 8.380 nan 0.000 0.425 87 Q N 0.349 120.138 119.800 -0.020 0.000 2.124 87 Q HA -0.078 4.264 4.340 0.002 0.000 0.202 87 Q C 1.738 177.723 176.000 -0.025 0.000 0.977 87 Q CA 1.400 57.194 55.803 -0.016 0.000 0.850 87 Q CB -0.012 28.723 28.738 -0.004 0.000 0.901 87 Q HN 0.383 nan 8.270 nan 0.000 0.429 88 G N -1.115 107.658 108.800 -0.045 0.000 2.985 88 G HA2 0.180 4.141 3.960 0.002 0.000 0.209 88 G HA3 0.180 4.141 3.960 0.002 0.000 0.209 88 G C 0.762 175.690 174.900 0.047 0.000 1.165 88 G CA 0.271 45.338 45.100 -0.054 0.000 0.776 88 G HN 0.548 nan 8.290 nan 0.000 0.541 89 G N -0.495 108.336 108.800 0.051 0.000 2.246 89 G HA2 -0.205 3.756 3.960 0.002 0.000 0.273 89 G HA3 -0.205 3.756 3.960 0.002 0.000 0.273 89 G C 0.066 174.938 174.900 -0.046 0.000 1.055 89 G CA 0.273 45.407 45.100 0.057 0.000 0.851 89 G HN 0.745 nan 8.290 nan 0.000 0.500 90 L N 0.313 121.503 121.223 -0.055 0.000 2.260 90 L HA 0.565 4.906 4.340 0.002 0.000 0.289 90 L C 0.836 177.629 176.870 -0.129 0.000 1.057 90 L CA -0.373 54.413 54.840 -0.089 0.000 0.811 90 L CB 0.862 42.901 42.059 -0.033 0.000 1.184 90 L HN 0.126 nan 8.230 nan 0.000 0.429 91 D N 3.583 123.888 120.400 -0.158 0.000 2.289 91 D HA 0.221 4.862 4.640 0.002 0.000 0.207 91 D C 0.772 176.710 176.300 -0.604 0.000 0.966 91 D CA 1.083 54.961 54.000 -0.203 0.000 0.868 91 D CB 0.737 41.545 40.800 0.014 0.000 0.943 91 D HN 0.700 nan 8.370 nan 0.000 0.514 92 G N -1.369 107.006 108.800 -0.708 0.000 2.325 92 G HA2 0.487 4.448 3.960 0.002 0.000 0.295 92 G HA3 0.487 4.448 3.960 0.002 0.000 0.295 92 G C -0.851 173.844 174.900 -0.342 0.000 1.274 92 G CA -0.110 44.347 45.100 -1.071 0.000 0.857 92 G HN 0.394 nan 8.290 nan 0.000 0.499 93 G N -1.994 106.791 108.800 -0.024 0.000 2.315 93 G HA2 0.532 4.493 3.960 0.002 0.000 0.294 93 G HA3 0.532 4.493 3.960 0.002 0.000 0.294 93 G C -1.900 173.184 174.900 0.307 0.000 1.300 93 G CA -0.804 44.450 45.100 0.257 0.000 0.843 93 G HN 0.790 nan 8.290 nan 0.000 0.527 94 F N 0.641 120.713 119.950 0.205 0.000 2.371 94 F HA 0.545 5.073 4.527 0.002 0.000 0.363 94 F C 0.024 175.839 175.800 0.024 0.000 1.122 94 F CA -0.285 57.870 58.000 0.259 0.000 1.129 94 F CB 1.056 40.176 39.000 0.201 0.000 1.173 94 F HN 0.181 nan 8.300 nan 0.000 0.489 95 F N 3.478 123.565 119.950 0.229 0.000 2.421 95 F HA 0.321 4.849 4.527 0.002 0.000 0.358 95 F C 0.153 175.992 175.800 0.064 0.000 1.115 95 F CA -0.734 57.328 58.000 0.104 0.000 1.160 95 F CB 0.569 39.634 39.000 0.108 0.000 1.123 95 F HN 0.026 nan 8.300 nan 0.000 0.508 96 V N 4.921 124.846 119.914 0.018 0.000 2.614 96 V HA 0.133 4.255 4.120 0.002 0.000 0.291 96 V C 0.048 176.154 176.094 0.021 0.000 1.049 96 V CA -0.640 61.644 62.300 -0.027 0.000 1.038 96 V CB 1.222 32.865 31.823 -0.299 0.000 0.980 96 V HN 0.412 nan 8.190 nan 0.000 0.481 97 V N 6.159 126.119 119.914 0.077 0.000 2.294 97 V HA 0.312 4.433 4.120 0.002 0.000 0.272 97 V C -0.604 175.556 176.094 0.109 0.000 1.027 97 V CA -0.466 61.873 62.300 0.065 0.000 0.823 97 V CB 0.459 32.300 31.823 0.030 0.000 1.030 97 V HN 0.776 nan 8.190 nan 0.000 0.457 98 Y N 5.968 126.268 120.300 0.001 0.000 2.429 98 Y HA 0.814 5.365 4.550 0.003 0.000 0.342 98 Y C -0.837 175.092 175.900 0.049 0.000 1.004 98 Y CA -1.401 56.696 58.100 -0.004 0.000 1.075 98 Y CB 1.671 40.097 38.460 -0.057 0.000 1.214 98 Y HN 0.543 nan 8.280 nan 0.000 0.455 99 I N 4.645 124.601 120.570 -1.024 0.000 2.644 99 I HA 0.580 4.751 4.170 0.002 0.000 0.291 99 I C -0.219 175.300 176.117 -0.997 0.000 1.180 99 I CA -0.777 59.949 61.300 -0.956 0.000 1.040 99 I CB 1.621 39.415 38.000 -0.343 0.000 1.255 99 I HN 0.920 nan 8.210 nan 0.000 0.422 100 G N 4.197 112.516 108.800 -0.803 0.000 2.544 100 G HA2 0.203 4.164 3.960 0.002 0.000 0.242 100 G HA3 0.203 4.164 3.960 0.002 0.000 0.242 100 G C -0.471 174.296 174.900 -0.222 0.000 1.247 100 G CA -0.173 44.727 45.100 -0.334 0.000 0.840 100 G HN 0.630 nan 8.290 nan 0.000 0.578 101 Q N 0.094 119.778 119.800 -0.194 0.000 2.286 101 Q HA 0.486 4.827 4.340 0.002 0.000 0.267 101 Q C 0.589 176.158 176.000 -0.718 0.000 1.028 101 Q CA 0.699 56.194 55.803 -0.513 0.000 0.901 101 Q CB 0.764 29.335 28.738 -0.277 0.000 1.183 101 Q HN 0.613 nan 8.270 nan 0.000 0.392 102 G N 2.899 110.765 108.800 -1.557 0.000 3.008 102 G HA2 0.357 4.319 3.960 0.002 0.000 0.181 102 G HA3 0.357 4.319 3.960 0.002 0.000 0.181 102 G C -0.806 173.713 174.900 -0.634 0.000 1.309 102 G CA -0.618 43.947 45.100 -0.891 0.000 1.009 102 G HN 0.575 nan 8.290 nan 0.000 0.584 103 E N 0.271 120.389 120.200 -0.137 0.000 2.373 103 E HA 0.138 4.490 4.350 0.002 0.000 0.267 103 E C -0.116 176.491 176.600 0.012 0.000 1.032 103 E CA -0.022 56.344 56.400 -0.057 0.000 0.889 103 E CB 1.540 31.229 29.700 -0.018 0.000 0.984 103 E HN 0.216 nan 8.360 nan 0.000 0.425 104 L N 3.268 124.454 121.223 -0.062 0.000 2.512 104 L HA 0.163 4.504 4.340 0.002 0.000 0.247 104 L C 0.398 177.105 176.870 -0.273 0.000 1.204 104 L CA -0.255 54.537 54.840 -0.081 0.000 1.153 104 L CB -0.552 41.591 42.059 0.141 0.000 1.415 104 L HN 0.469 nan 8.230 nan 0.000 0.406 105 T N -4.854 109.363 114.554 -0.562 0.000 2.864 105 T HA 0.201 4.552 4.350 0.002 0.000 0.299 105 T C 0.662 175.103 174.700 -0.432 0.000 1.166 105 T CA -0.771 61.127 62.100 -0.337 0.000 1.007 105 T CB 2.327 71.117 68.868 -0.131 0.000 1.219 105 T HN 0.305 nan 8.240 nan 0.000 0.506 106 E N 0.591 120.743 120.200 -0.081 0.000 2.085 106 E HA -0.188 4.163 4.350 0.002 0.000 0.194 106 E C 1.722 178.345 176.600 0.037 0.000 0.994 106 E CA 1.423 57.868 56.400 0.074 0.000 0.801 106 E CB -0.055 29.703 29.700 0.096 0.000 0.743 106 E HN 0.633 nan 8.360 nan 0.000 0.453 107 K N -0.552 119.849 120.400 0.001 0.000 2.057 107 K HA -0.105 4.217 4.320 0.002 0.000 0.207 107 K C 2.171 178.801 176.600 0.051 0.000 1.049 107 K CA 1.074 57.378 56.287 0.028 0.000 0.931 107 K CB -0.264 32.243 32.500 0.012 0.000 0.714 107 K HN 0.218 nan 8.250 nan 0.000 0.440 108 G N 0.446 109.251 108.800 0.008 0.000 2.418 108 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 108 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 108 G C 1.138 176.041 174.900 0.005 0.000 1.158 108 G CA 0.704 45.900 45.100 0.160 0.000 0.771 108 G HN 0.176 nan 8.290 nan 0.000 0.545 109 Y N 1.853 122.154 120.300 0.001 0.000 2.181 109 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 109 Y C 3.315 179.105 175.900 -0.184 0.000 1.146 109 Y CA 1.232 59.209 58.100 -0.204 0.000 1.164 109 Y CB -1.274 37.158 38.460 -0.047 0.000 0.982 109 Y HN 0.335 nan 8.280 nan 0.000 0.515 110 T N -2.307 112.305 114.554 0.097 0.000 2.777 110 T HA -0.285 4.067 4.350 0.002 0.000 0.266 110 T C 1.856 176.569 174.700 0.022 0.000 1.040 110 T CA 1.425 63.559 62.100 0.056 0.000 1.141 110 T CB -1.187 67.726 68.868 0.075 0.000 0.868 110 T HN 0.401 nan 8.240 nan 0.000 0.444 111 Y N 2.724 122.980 120.300 -0.072 0.000 2.128 111 Y HA 0.044 4.595 4.550 0.002 0.000 0.284 111 Y C 2.758 178.575 175.900 -0.139 0.000 1.154 111 Y CA 1.156 59.216 58.100 -0.067 0.000 1.149 111 Y CB -1.017 37.417 38.460 -0.043 0.000 0.976 111 Y HN 0.296 nan 8.280 nan 0.000 0.505 112 A N 1.031 123.534 122.820 -0.528 0.000 1.902 112 A HA -0.201 4.121 4.320 0.002 0.000 0.217 112 A C 2.444 179.815 177.584 -0.355 0.000 1.181 112 A CA 1.786 53.354 52.037 -0.783 0.000 0.623 112 A CB -0.915 17.136 19.000 -1.582 0.000 0.818 112 A HN 0.589 nan 8.150 nan 0.000 0.443 113 R N -0.237 120.142 120.500 -0.202 0.000 2.080 113 R HA -0.202 4.139 4.340 0.002 0.000 0.236 113 R C 1.497 177.819 176.300 0.036 0.000 1.137 113 R CA 2.143 58.245 56.100 0.003 0.000 0.943 113 R CB -0.503 29.801 30.300 0.006 0.000 0.846 113 R HN 0.426 nan 8.270 nan 0.000 0.431 114 D N -0.497 119.878 120.400 -0.042 0.000 2.117 114 D HA -0.196 4.446 4.640 0.002 0.000 0.197 114 D C 1.628 177.918 176.300 -0.017 0.000 0.987 114 D CA 1.240 55.224 54.000 -0.027 0.000 0.829 114 D CB -0.486 40.289 40.800 -0.042 0.000 0.961 114 D HN 0.342 nan 8.370 nan 0.000 0.460 115 Y N 1.360 121.493 120.300 -0.277 0.000 2.145 115 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 115 Y C 2.333 178.190 175.900 -0.071 0.000 1.145 115 Y CA 2.005 59.949 58.100 -0.260 0.000 1.148 115 Y CB -0.222 37.895 38.460 -0.571 0.000 0.981 115 Y HN -0.039 nan 8.280 nan 0.000 0.507 116 A N 0.123 123.056 122.820 0.187 0.000 1.933 116 A HA -0.150 4.171 4.320 0.002 0.000 0.218 116 A C 2.250 180.010 177.584 0.294 0.000 1.175 116 A CA 1.687 53.833 52.037 0.182 0.000 0.628 116 A CB -1.101 17.937 19.000 0.063 0.000 0.814 116 A HN 0.573 nan 8.150 nan 0.000 0.444 117 L N -1.650 119.770 121.223 0.329 0.000 2.046 117 L HA -0.222 4.120 4.340 0.002 0.000 0.208 117 L C 2.662 179.603 176.870 0.118 0.000 1.077 117 L CA 1.848 56.823 54.840 0.225 0.000 0.747 117 L CB -0.589 41.503 42.059 0.055 0.000 0.896 117 L HN 0.606 nan 8.230 nan 0.000 0.432 118 H N -0.148 118.900 119.070 -0.036 0.000 2.389 118 H HA -0.175 4.382 4.556 0.002 0.000 0.299 118 H C 2.277 177.545 175.328 -0.099 0.000 1.081 118 H CA 1.558 57.550 56.048 -0.094 0.000 1.345 118 H CB 0.125 29.780 29.762 -0.178 0.000 1.393 118 H HN -0.019 nan 8.280 nan 0.000 0.520 119 R N -0.104 120.297 120.500 -0.165 0.000 2.092 119 R HA -0.061 4.280 4.340 0.002 0.000 0.231 119 R C 2.140 178.399 176.300 -0.068 0.000 1.119 119 R CA 2.045 58.042 56.100 -0.171 0.000 0.970 119 R CB -0.940 29.284 30.300 -0.126 0.000 0.864 119 R HN 0.349 nan 8.270 nan 0.000 0.440 120 T N 0.837 115.407 114.554 0.026 0.000 2.746 120 T HA -0.062 4.289 4.350 0.002 0.000 0.267 120 T C 1.814 176.524 174.700 0.017 0.000 1.039 120 T CA 1.642 63.794 62.100 0.087 0.000 1.142 120 T CB -0.185 68.817 68.868 0.222 0.000 0.866 120 T HN 0.173 nan 8.240 nan 0.000 0.444 121 I N 0.922 121.463 120.570 -0.049 0.000 2.286 121 I HA -0.157 4.014 4.170 0.002 0.000 0.248 121 I C 2.594 178.635 176.117 -0.127 0.000 1.115 121 I CA 1.325 62.570 61.300 -0.093 0.000 1.392 121 I CB -0.385 37.543 38.000 -0.120 0.000 1.065 121 I HN 0.347 nan 8.210 nan 0.000 0.418 122 E N 0.891 120.978 120.200 -0.189 0.000 2.110 122 E HA -0.216 4.135 4.350 0.002 0.000 0.193 122 E C 2.287 178.926 176.600 0.066 0.000 0.988 122 E CA 1.280 57.627 56.400 -0.089 0.000 0.804 122 E CB -0.089 29.573 29.700 -0.065 0.000 0.745 122 E HN 0.514 nan 8.360 nan 0.000 0.458 123 I N 0.796 121.441 120.570 0.123 0.000 2.179 123 I HA -0.270 3.901 4.170 0.002 0.000 0.242 123 I C 2.472 178.560 176.117 -0.047 0.000 1.088 123 I CA 1.143 62.538 61.300 0.158 0.000 1.357 123 I CB -0.223 37.863 38.000 0.144 0.000 1.051 123 I HN 0.025 nan 8.210 nan 0.000 0.409 124 R N 0.584 121.057 120.500 -0.045 0.000 2.152 124 R HA -0.152 4.189 4.340 0.002 0.000 0.232 124 R C 2.063 178.298 176.300 -0.108 0.000 1.117 124 R CA 1.161 57.217 56.100 -0.074 0.000 0.981 124 R CB -0.220 30.052 30.300 -0.046 0.000 0.870 124 R HN 0.500 nan 8.270 nan 0.000 0.451 125 E N 0.378 120.509 120.200 -0.115 0.000 2.072 125 E HA -0.154 4.198 4.350 0.002 0.000 0.190 125 E C 2.025 178.506 176.600 -0.199 0.000 0.982 125 E CA 0.743 57.067 56.400 -0.127 0.000 0.803 125 E CB -0.072 29.565 29.700 -0.105 0.000 0.755 125 E HN 0.178 nan 8.360 nan 0.000 0.453 126 M N 1.127 120.537 119.600 -0.316 0.000 2.080 126 M HA -0.175 4.306 4.480 0.002 0.000 0.260 126 M C 2.067 178.120 176.300 -0.411 0.000 1.068 126 M CA 1.604 56.596 55.300 -0.512 0.000 1.109 126 M CB -0.388 31.606 32.600 -1.010 0.000 1.342 126 M HN 0.143 nan 8.290 nan 0.000 0.405 127 L N 0.242 121.261 121.223 -0.340 0.000 2.083 127 L HA -0.163 4.178 4.340 0.002 0.000 0.209 127 L C 2.693 179.482 176.870 -0.135 0.000 1.083 127 L CA 1.217 55.919 54.840 -0.229 0.000 0.752 127 L CB -1.024 40.933 42.059 -0.171 0.000 0.899 127 L HN 0.380 nan 8.230 nan 0.000 0.433 128 A N -0.189 122.556 122.820 -0.126 0.000 2.014 128 A HA -0.012 4.309 4.320 0.002 0.000 0.218 128 A C 2.388 179.923 177.584 -0.081 0.000 1.163 128 A CA 1.405 53.391 52.037 -0.085 0.000 0.652 128 A CB -0.453 18.503 19.000 -0.075 0.000 0.808 128 A HN 0.382 nan 8.150 nan 0.000 0.449 129 A N -0.746 122.006 122.820 -0.113 0.000 2.169 129 A HA 0.095 4.417 4.320 0.002 0.000 0.212 129 A C 0.832 178.368 177.584 -0.080 0.000 1.153 129 A CA 0.433 52.412 52.037 -0.098 0.000 0.756 129 A CB -0.079 18.848 19.000 -0.122 0.000 0.813 129 A HN 0.472 nan 8.150 nan 0.000 0.471 130 N N -0.019 118.637 118.700 -0.074 0.000 2.679 130 N HA 0.127 4.868 4.740 0.002 0.000 0.302 130 N C -2.376 173.167 175.510 0.055 0.000 1.941 130 N CA -0.813 52.240 53.050 0.005 0.000 0.875 130 N CB 1.116 39.631 38.487 0.046 0.000 1.278 130 N HN 0.267 nan 8.380 nan 0.000 0.490 131 P HA -0.076 nan 4.420 nan 0.000 0.220 131 P C 0.365 177.674 177.300 0.015 0.000 1.148 131 P CA 1.168 64.275 63.100 0.012 0.000 0.803 131 P CB 0.527 32.222 31.700 -0.009 0.000 0.782 132 D N -0.661 119.746 120.400 0.012 0.000 2.333 132 D HA -0.021 4.620 4.640 0.002 0.000 0.208 132 D C 1.692 177.979 176.300 -0.021 0.000 0.984 132 D CA 1.426 55.422 54.000 -0.006 0.000 0.873 132 D CB -0.032 40.761 40.800 -0.012 0.000 0.935 132 D HN 0.357 nan 8.370 nan 0.000 0.521 133 T N -3.205 111.350 114.554 0.002 0.000 2.959 133 T HA 0.224 4.576 4.350 0.002 0.000 0.254 133 T C 0.386 174.918 174.700 -0.280 0.000 1.003 133 T CA -0.269 61.767 62.100 -0.106 0.000 0.950 133 T CB 0.365 69.194 68.868 -0.066 0.000 1.090 133 T HN -0.155 nan 8.240 nan 0.000 0.503 134 F N 0.642 120.553 119.950 -0.066 0.000 2.603 134 F HA 0.775 5.303 4.527 0.002 0.000 0.317 134 F C -0.295 175.459 175.800 -0.078 0.000 1.066 134 F CA -1.018 56.934 58.000 -0.081 0.000 0.941 134 F CB 2.362 41.282 39.000 -0.135 0.000 1.291 134 F HN 0.027 nan 8.300 nan 0.000 0.472 135 E N 1.986 122.273 120.200 0.145 0.000 2.381 135 E HA 0.265 4.616 4.350 0.002 0.000 0.286 135 E C -1.520 175.086 176.600 0.009 0.000 0.960 135 E CA -0.768 55.659 56.400 0.044 0.000 0.793 135 E CB 2.137 31.845 29.700 0.013 0.000 1.225 135 E HN 0.714 nan 8.360 nan 0.000 0.420 136 M N 2.930 122.503 119.600 -0.045 0.000 2.238 136 M HA 0.452 4.933 4.480 0.002 0.000 0.347 136 M C -0.885 175.310 176.300 -0.175 0.000 1.173 136 M CA 0.125 55.367 55.300 -0.097 0.000 1.147 136 M CB 0.611 33.160 32.600 -0.085 0.000 1.547 136 M HN 0.584 nan 8.290 nan 0.000 0.455 137 A N 5.469 128.070 122.820 -0.365 0.000 2.342 137 A HA 0.609 4.931 4.320 0.002 0.000 0.323 137 A C -0.226 177.010 177.584 -0.579 0.000 1.125 137 A CA -0.767 50.896 52.037 -0.622 0.000 0.785 137 A CB 0.968 19.249 19.000 -1.199 0.000 1.221 137 A HN 1.062 nan 8.150 nan 0.000 0.463 138 L N 1.016 122.099 121.223 -0.235 0.000 2.609 138 L HA 0.194 4.535 4.340 0.002 0.000 0.230 138 L C 1.136 178.158 176.870 0.253 0.000 1.064 138 L CA 0.908 55.767 54.840 0.031 0.000 0.873 138 L CB 0.298 42.347 42.059 -0.017 0.000 1.139 138 L HN 0.874 nan 8.230 nan 0.000 0.490 139 T N -4.428 110.230 114.554 0.172 0.000 2.907 139 T HA 0.242 4.594 4.350 0.002 0.000 0.290 139 T C 0.992 175.847 174.700 0.259 0.000 1.066 139 T CA 0.053 62.293 62.100 0.235 0.000 1.012 139 T CB 1.772 70.710 68.868 0.115 0.000 1.184 139 T HN 0.049 nan 8.240 nan 0.000 0.522 140 S N 0.119 115.950 115.700 0.219 0.000 2.383 140 S HA -0.125 4.347 4.470 0.002 0.000 0.227 140 S C 1.276 175.899 174.600 0.039 0.000 1.026 140 S CA 1.185 59.478 58.200 0.155 0.000 0.981 140 S CB -0.791 62.473 63.200 0.107 0.000 0.818 140 S HN 0.720 nan 8.310 nan 0.000 0.472 141 D N 2.077 122.498 120.400 0.035 0.000 2.144 141 D HA -0.066 4.575 4.640 0.002 0.000 0.199 141 D C 1.566 177.843 176.300 -0.038 0.000 0.984 141 D CA 1.187 55.188 54.000 0.001 0.000 0.834 141 D CB -0.491 40.317 40.800 0.013 0.000 0.955 141 D HN 0.395 nan 8.370 nan 0.000 0.465 142 D N 0.450 120.817 120.400 -0.056 0.000 2.097 142 D HA -0.109 4.533 4.640 0.002 0.000 0.195 142 D C 2.038 178.228 176.300 -0.184 0.000 0.989 142 D CA 1.260 55.192 54.000 -0.113 0.000 0.827 142 D CB -0.270 40.436 40.800 -0.158 0.000 0.966 142 D HN 0.128 nan 8.370 nan 0.000 0.456 143 A N 1.329 123.968 122.820 -0.301 0.000 1.865 143 A HA -0.227 4.094 4.320 0.002 0.000 0.217 143 A C 2.221 179.598 177.584 -0.344 0.000 1.191 143 A CA 1.576 53.245 52.037 -0.613 0.000 0.623 143 A CB -0.538 17.940 19.000 -0.870 0.000 0.826 143 A HN 0.137 nan 8.150 nan 0.000 0.444 144 R N -1.200 119.190 120.500 -0.184 0.000 2.081 144 R HA -0.111 4.231 4.340 0.002 0.000 0.235 144 R C 2.582 178.863 176.300 -0.032 0.000 1.131 144 R CA 1.479 57.538 56.100 -0.068 0.000 0.960 144 R CB -0.338 29.945 30.300 -0.029 0.000 0.856 144 R HN 0.594 nan 8.270 nan 0.000 0.436 145 R N 1.142 121.618 120.500 -0.040 0.000 2.073 145 R HA -0.123 4.218 4.340 0.002 0.000 0.234 145 R C 2.178 178.472 176.300 -0.010 0.000 1.134 145 R CA 1.523 57.610 56.100 -0.022 0.000 0.952 145 R CB -0.256 30.028 30.300 -0.026 0.000 0.850 145 R HN 0.181 nan 8.270 nan 0.000 0.433 146 I N 0.829 121.393 120.570 -0.011 0.000 2.226 146 I HA -0.248 3.923 4.170 0.002 0.000 0.245 146 I C 2.628 178.781 176.117 0.061 0.000 1.100 146 I CA 1.278 62.594 61.300 0.027 0.000 1.374 146 I CB -0.426 37.611 38.000 0.061 0.000 1.057 146 I HN 0.305 nan 8.210 nan 0.000 0.413 147 A N 0.910 123.792 122.820 0.104 0.000 1.877 147 A HA -0.231 4.090 4.320 0.002 0.000 0.216 147 A C 2.322 179.933 177.584 0.044 0.000 1.186 147 A CA 1.670 53.779 52.037 0.120 0.000 0.620 147 A CB -0.488 18.610 19.000 0.164 0.000 0.822 147 A HN 0.315 nan 8.150 nan 0.000 0.443 148 K N -0.410 120.005 120.400 0.026 0.000 2.152 148 K HA -0.066 4.255 4.320 0.002 0.000 0.206 148 K C 1.908 178.507 176.600 -0.002 0.000 1.048 148 K CA 1.055 57.346 56.287 0.008 0.000 0.933 148 K CB -0.277 32.225 32.500 0.003 0.000 0.721 148 K HN 0.450 nan 8.250 nan 0.000 0.447 149 A N 0.389 123.208 122.820 -0.002 0.000 2.235 149 A HA 0.144 4.465 4.320 0.002 0.000 0.208 149 A C 1.318 178.889 177.584 -0.022 0.000 1.172 149 A CA 0.863 52.893 52.037 -0.012 0.000 0.786 149 A CB -0.361 18.631 19.000 -0.012 0.000 0.804 149 A HN 0.424 nan 8.150 nan 0.000 0.479 150 G N -0.792 107.995 108.800 -0.021 0.000 2.136 150 G HA2 -0.242 3.719 3.960 0.002 0.000 0.242 150 G HA3 -0.242 3.719 3.960 0.002 0.000 0.242 150 G C 0.077 174.935 174.900 -0.071 0.000 0.989 150 G CA 0.610 45.685 45.100 -0.041 0.000 0.682 150 G HN 0.601 nan 8.290 nan 0.000 0.522 151 K N -0.219 120.143 120.400 -0.064 0.000 2.221 151 K HA 0.586 4.908 4.320 0.002 0.000 0.243 151 K C -0.018 176.495 176.600 -0.145 0.000 0.968 151 K CA -1.074 55.139 56.287 -0.125 0.000 0.846 151 K CB 1.142 33.595 32.500 -0.078 0.000 1.141 151 K HN -0.081 nan 8.250 nan 0.000 0.434 152 K N 2.058 122.248 120.400 -0.350 0.000 2.205 152 K HA 0.221 4.542 4.320 0.002 0.000 0.279 152 K C -0.225 176.302 176.600 -0.120 0.000 1.027 152 K CA -0.236 55.825 56.287 -0.378 0.000 0.932 152 K CB 0.213 32.239 32.500 -0.789 0.000 1.032 152 K HN 0.455 nan 8.250 nan 0.000 0.466 153 F N -0.326 119.631 119.950 0.012 0.000 2.399 153 F HA 0.666 5.195 4.527 0.002 0.000 0.334 153 F C -0.130 175.744 175.800 0.123 0.000 1.097 153 F CA -1.379 56.620 58.000 -0.003 0.000 1.076 153 F CB 1.142 40.087 39.000 -0.091 0.000 1.162 153 F HN 0.375 nan 8.300 nan 0.000 0.495 154 A N 4.378 127.323 122.820 0.208 0.000 2.340 154 A HA 0.678 4.999 4.320 0.002 0.000 0.297 154 A C -1.377 176.249 177.584 0.070 0.000 1.195 154 A CA -0.482 51.704 52.037 0.249 0.000 0.769 154 A CB -0.054 18.895 19.000 -0.085 0.000 1.163 154 A HN 0.705 nan 8.150 nan 0.000 0.472 155 F N 1.246 121.254 119.950 0.096 0.000 2.380 155 F HA 0.561 5.090 4.527 0.002 0.000 0.321 155 F C 0.472 176.286 175.800 0.023 0.000 1.103 155 F CA -0.237 57.637 58.000 -0.209 0.000 1.067 155 F CB 1.791 40.080 39.000 -1.186 0.000 1.265 155 F HN 0.282 nan 8.300 nan 0.000 0.517 156 V N 1.423 121.528 119.914 0.319 0.000 2.448 156 V HA 0.547 4.668 4.120 0.002 0.000 0.295 156 V C -0.554 175.799 176.094 0.432 0.000 1.025 156 V CA -0.653 61.849 62.300 0.337 0.000 0.859 156 V CB 1.495 33.457 31.823 0.231 0.000 0.988 156 V HN 0.815 nan 8.190 nan 0.000 0.431 157 S N 4.798 120.746 115.700 0.413 0.000 2.634 157 S HA 0.887 5.358 4.470 0.002 0.000 0.296 157 S C -0.756 173.985 174.600 0.236 0.000 1.104 157 S CA -0.825 57.602 58.200 0.377 0.000 0.920 157 S CB 2.257 65.703 63.200 0.410 0.000 1.111 157 S HN 0.734 nan 8.310 nan 0.000 0.493 158 M N 1.564 121.293 119.600 0.215 0.000 2.321 158 M HA 0.509 4.990 4.480 0.002 0.000 0.315 158 M C -1.314 175.114 176.300 0.213 0.000 1.052 158 M CA -0.194 55.194 55.300 0.147 0.000 0.936 158 M CB 1.847 34.486 32.600 0.065 0.000 1.639 158 M HN 0.958 nan 8.290 nan 0.000 0.433 159 E N 4.479 124.816 120.200 0.229 0.000 2.145 159 E HA 0.301 4.652 4.350 0.002 0.000 0.262 159 E C -1.294 175.443 176.600 0.228 0.000 0.883 159 E CA -0.436 56.158 56.400 0.324 0.000 0.748 159 E CB 0.780 30.773 29.700 0.488 0.000 1.140 159 E HN 0.813 nan 8.360 nan 0.000 0.417 160 N N 2.853 121.660 118.700 0.178 0.000 3.925 160 N HA -0.141 4.600 4.740 0.002 0.000 0.278 160 N C -1.098 174.454 175.510 0.071 0.000 2.104 160 N CA 0.694 53.816 53.050 0.120 0.000 2.544 160 N CB -0.828 37.726 38.487 0.112 0.000 0.490 160 N HN 0.354 nan 8.380 nan 0.000 0.551 161 S N 2.792 118.490 115.700 -0.002 0.000 2.614 161 S HA 0.024 4.495 4.470 0.002 0.000 0.230 161 S C 1.300 175.921 174.600 0.034 0.000 0.952 161 S CA 0.062 58.237 58.200 -0.042 0.000 0.949 161 S CB -0.273 62.791 63.200 -0.228 0.000 0.786 161 S HN 0.655 nan 8.310 nan 0.000 0.478 162 W N 3.781 125.038 121.300 -0.071 0.000 2.313 162 W HA -0.113 4.549 4.660 0.002 0.000 0.293 162 W C -2.023 174.530 176.519 0.056 0.000 1.216 162 W CA 1.009 58.363 57.345 0.014 0.000 1.223 162 W CB -1.578 27.912 29.460 0.049 0.000 1.138 162 W HN 0.258 nan 8.180 nan 0.000 0.535 163 P HA -0.193 nan 4.420 nan 0.000 0.223 163 P C 1.691 178.977 177.300 -0.023 0.000 1.144 163 P CA 2.407 65.403 63.100 -0.173 0.000 0.783 163 P CB -0.451 31.188 31.700 -0.102 0.000 0.771 164 V N -4.910 115.017 119.914 0.022 0.000 3.217 164 V HA 0.189 4.311 4.120 0.002 0.000 0.264 164 V C 1.484 177.525 176.094 -0.088 0.000 1.135 164 V CA 0.875 63.219 62.300 0.073 0.000 1.142 164 V CB -1.550 30.373 31.823 0.166 0.000 0.754 164 V HN 0.301 nan 8.190 nan 0.000 0.484 165 G N 1.411 110.046 108.800 -0.274 0.000 2.622 165 G HA2 -0.386 3.575 3.960 0.002 0.000 0.307 165 G HA3 -0.386 3.575 3.960 0.002 0.000 0.307 165 G C 0.468 175.009 174.900 -0.598 0.000 1.226 165 G CA 0.843 45.486 45.100 -0.762 0.000 0.997 165 G HN 0.580 nan 8.290 nan 0.000 0.551 166 E N 0.660 120.601 120.200 -0.433 0.000 2.501 166 E HA 0.225 4.576 4.350 0.002 0.000 0.201 166 E C -0.306 176.244 176.600 -0.082 0.000 1.016 166 E CA 0.187 56.467 56.400 -0.201 0.000 0.920 166 E CB 0.531 30.164 29.700 -0.112 0.000 1.023 166 E HN 0.322 nan 8.360 nan 0.000 0.474 167 D N 0.947 121.307 120.400 -0.068 0.000 2.485 167 D HA 0.111 4.752 4.640 0.002 0.000 0.229 167 D C 0.786 177.105 176.300 0.031 0.000 1.101 167 D CA -0.218 53.776 54.000 -0.010 0.000 0.906 167 D CB 0.558 41.355 40.800 -0.004 0.000 1.019 167 D HN 0.052 nan 8.370 nan 0.000 0.516 168 L N 2.055 123.304 121.223 0.043 0.000 2.456 168 L HA -0.117 4.225 4.340 0.002 0.000 0.224 168 L C 2.239 179.150 176.870 0.069 0.000 1.148 168 L CA 0.823 55.714 54.840 0.085 0.000 0.825 168 L CB -0.424 41.676 42.059 0.069 0.000 0.937 168 L HN 0.364 nan 8.230 nan 0.000 0.450 169 S N -0.200 115.524 115.700 0.040 0.000 2.474 169 S HA -0.117 4.354 4.470 0.002 0.000 0.235 169 S C 1.811 176.440 174.600 0.048 0.000 0.997 169 S CA 0.623 58.839 58.200 0.028 0.000 0.949 169 S CB -0.410 62.795 63.200 0.009 0.000 0.766 169 S HN 0.446 nan 8.310 nan 0.000 0.517 170 L N 0.944 122.215 121.223 0.079 0.000 2.275 170 L HA -0.011 4.331 4.340 0.002 0.000 0.215 170 L C 2.501 179.521 176.870 0.250 0.000 1.119 170 L CA 0.491 55.395 54.840 0.106 0.000 0.790 170 L CB -0.535 41.616 42.059 0.153 0.000 0.919 170 L HN 0.247 nan 8.230 nan 0.000 0.443 171 V N 0.060 120.128 119.914 0.256 0.000 2.287 171 V HA -0.330 3.791 4.120 0.002 0.000 0.248 171 V C 2.438 178.690 176.094 0.263 0.000 1.053 171 V CA 2.199 64.680 62.300 0.302 0.000 1.027 171 V CB -0.442 31.471 31.823 0.151 0.000 0.646 171 V HN 0.523 nan 8.190 nan 0.000 0.447 172 E N -0.171 120.115 120.200 0.143 0.000 2.150 172 E HA -0.186 4.166 4.350 0.002 0.000 0.193 172 E C 2.163 178.860 176.600 0.163 0.000 0.985 172 E CA 1.540 58.020 56.400 0.134 0.000 0.814 172 E CB -0.108 29.611 29.700 0.033 0.000 0.752 172 E HN 0.632 nan 8.360 nan 0.000 0.466 173 T N 0.249 114.841 114.554 0.064 0.000 2.684 173 T HA -0.165 4.187 4.350 0.002 0.000 0.267 173 T C 1.287 175.938 174.700 -0.081 0.000 1.036 173 T CA 1.506 63.562 62.100 -0.074 0.000 1.148 173 T CB -0.398 68.320 68.868 -0.250 0.000 0.863 173 T HN 0.183 nan 8.240 nan 0.000 0.436 174 F N -0.011 120.015 119.950 0.126 0.000 2.186 174 F HA 0.054 4.582 4.527 0.002 0.000 0.299 174 F C 2.171 178.059 175.800 0.147 0.000 1.090 174 F CA 0.305 58.382 58.000 0.128 0.000 1.307 174 F CB -0.774 38.315 39.000 0.147 0.000 1.019 174 F HN 0.164 nan 8.300 nan 0.000 0.489 175 Y N 1.300 121.742 120.300 0.236 0.000 2.128 175 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 175 Y C 2.215 178.184 175.900 0.116 0.000 1.154 175 Y CA 1.811 60.010 58.100 0.165 0.000 1.149 175 Y CB -0.417 38.112 38.460 0.116 0.000 0.976 175 Y HN -0.073 nan 8.280 nan 0.000 0.505 176 K N -0.245 120.278 120.400 0.206 0.000 2.280 176 K HA -0.148 4.174 4.320 0.002 0.000 0.202 176 K C 1.224 177.825 176.600 0.001 0.000 1.047 176 K CA 1.301 57.642 56.287 0.089 0.000 0.942 176 K CB -0.013 32.541 32.500 0.090 0.000 0.739 176 K HN 0.300 nan 8.250 nan 0.000 0.457 177 E N -0.807 119.405 120.200 0.021 0.000 2.463 177 E HA 0.072 4.423 4.350 0.002 0.000 0.193 177 E C 0.936 177.549 176.600 0.022 0.000 1.041 177 E CA 0.332 56.743 56.400 0.019 0.000 0.879 177 E CB 1.177 30.901 29.700 0.040 0.000 0.997 177 E HN 0.475 nan 8.360 nan 0.000 0.478 178 G N 0.867 109.649 108.800 -0.029 0.000 2.296 178 G HA2 -0.226 3.735 3.960 0.002 0.000 0.188 178 G HA3 -0.226 3.735 3.960 0.002 0.000 0.188 178 G C 0.086 175.007 174.900 0.035 0.000 1.000 178 G CA -0.131 44.952 45.100 -0.028 0.000 0.672 178 G HN 0.229 nan 8.290 nan 0.000 0.483 179 L N 1.559 122.848 121.223 0.110 0.000 2.559 179 L HA 0.551 4.892 4.340 0.002 0.000 0.274 179 L C 1.229 178.227 176.870 0.212 0.000 1.205 179 L CA 0.657 55.625 54.840 0.214 0.000 0.907 179 L CB 0.416 42.657 42.059 0.303 0.000 1.153 179 L HN 0.185 nan 8.230 nan 0.000 0.490 180 R N 4.760 125.449 120.500 0.314 0.000 2.541 180 R HA 0.322 4.663 4.340 0.002 0.000 0.332 180 R C -0.660 175.856 176.300 0.360 0.000 0.951 180 R CA 0.032 56.344 56.100 0.354 0.000 1.136 180 R CB 0.095 30.639 30.300 0.406 0.000 1.449 180 R HN 0.743 nan 8.270 nan 0.000 0.531 181 M N 0.138 119.948 119.600 0.350 0.000 2.322 181 M HA 0.629 5.111 4.480 0.002 0.000 0.285 181 M C -2.104 174.348 176.300 0.252 0.000 1.119 181 M CA -0.578 54.857 55.300 0.226 0.000 0.953 181 M CB 2.555 35.182 32.600 0.046 0.000 1.701 181 M HN -0.005 nan 8.290 nan 0.000 0.479 182 A N 2.859 125.838 122.820 0.265 0.000 2.517 182 A HA 0.835 5.156 4.320 0.002 0.000 0.297 182 A C -0.794 177.043 177.584 0.422 0.000 1.050 182 A CA -0.400 51.847 52.037 0.350 0.000 0.694 182 A CB 1.677 20.942 19.000 0.440 0.000 1.277 182 A HN 0.995 nan 8.150 nan 0.000 0.400 183 G N 1.547 110.539 108.800 0.321 0.000 2.371 183 G HA2 0.609 4.571 3.960 0.002 0.000 0.326 183 G HA3 0.609 4.571 3.960 0.002 0.000 0.326 183 G C -1.525 173.401 174.900 0.044 0.000 1.127 183 G CA -1.565 43.679 45.100 0.241 0.000 0.885 183 G HN 0.405 nan 8.290 nan 0.000 0.477 184 P HA -0.008 nan 4.420 nan 0.000 0.222 184 P C 0.540 177.684 177.300 -0.260 0.000 1.153 184 P CA 0.613 63.344 63.100 -0.614 0.000 0.798 184 P CB 0.738 32.011 31.700 -0.711 0.000 0.796 185 V N -1.530 118.331 119.914 -0.089 0.000 3.159 185 V HA 0.383 4.505 4.120 0.002 0.000 0.308 185 V C -0.156 175.991 176.094 0.088 0.000 1.190 185 V CA -0.956 61.339 62.300 -0.008 0.000 1.037 185 V CB 2.564 34.357 31.823 -0.050 0.000 1.060 185 V HN 0.056 nan 8.190 nan 0.000 0.437 186 H N 1.562 120.605 119.070 -0.045 0.000 3.892 186 H HA 0.283 4.840 4.556 0.002 0.000 0.288 186 H C 0.664 175.962 175.328 -0.050 0.000 1.526 186 H CA 0.492 56.445 56.048 -0.158 0.000 1.387 186 H CB 1.039 30.764 29.762 -0.063 0.000 0.780 186 H HN 0.616 nan 8.280 nan 0.000 0.713 187 F N 1.123 120.767 119.950 -0.510 0.000 2.293 187 F HA 0.082 4.610 4.527 0.002 0.000 0.300 187 F C 0.639 176.379 175.800 -0.101 0.000 1.086 187 F CA 1.045 58.882 58.000 -0.272 0.000 1.375 187 F CB 0.139 39.035 39.000 -0.173 0.000 1.045 187 F HN 0.141 nan 8.300 nan 0.000 0.516 188 R N 0.092 120.571 120.500 -0.035 0.000 2.854 188 R HA 0.245 4.587 4.340 0.002 0.000 0.271 188 R C -0.455 175.788 176.300 -0.096 0.000 0.996 188 R CA -1.152 54.878 56.100 -0.117 0.000 0.961 188 R CB 0.796 31.078 30.300 -0.031 0.000 1.182 188 R HN -0.049 nan 8.270 nan 0.000 0.479 189 N N 1.663 120.303 118.700 -0.099 0.000 2.416 189 N HA -0.006 4.735 4.740 0.002 0.000 0.246 189 N C -0.354 175.164 175.510 0.013 0.000 1.260 189 N CA 0.340 53.373 53.050 -0.027 0.000 0.897 189 N CB 0.274 38.735 38.487 -0.044 0.000 1.110 189 N HN 0.598 nan 8.380 nan 0.000 0.439 190 N N -1.157 117.615 118.700 0.121 0.000 3.439 190 N HA 0.050 4.791 4.740 0.002 0.000 0.343 190 N C 0.476 176.197 175.510 0.351 0.000 1.597 190 N CA -0.558 52.583 53.050 0.151 0.000 0.733 190 N CB 0.187 38.728 38.487 0.091 0.000 1.973 190 N HN 0.388 nan 8.380 nan 0.000 0.646 191 Q N -0.428 119.572 119.800 0.332 0.000 2.436 191 Q HA 0.081 4.422 4.340 0.002 0.000 0.209 191 Q C 0.714 176.692 176.000 -0.036 0.000 0.965 191 Q CA 1.201 57.180 55.803 0.294 0.000 0.910 191 Q CB -0.292 28.607 28.738 0.268 0.000 0.980 191 Q HN 0.743 nan 8.270 nan 0.000 0.491 192 L N -0.456 120.732 121.223 -0.058 0.000 2.388 192 L HA 0.471 4.812 4.340 0.002 0.000 0.209 192 L C 1.076 177.833 176.870 -0.189 0.000 1.061 192 L CA 0.580 55.308 54.840 -0.187 0.000 0.834 192 L CB 0.248 42.157 42.059 -0.249 0.000 1.029 192 L HN 0.226 nan 8.230 nan 0.000 0.473 193 A N -1.292 121.485 122.820 -0.072 0.000 2.564 193 A HA 0.474 4.795 4.320 0.002 0.000 0.291 193 A C -1.789 175.889 177.584 0.156 0.000 1.102 193 A CA -0.732 51.292 52.037 -0.022 0.000 0.660 193 A CB 0.842 19.668 19.000 -0.291 0.000 1.283 193 A HN -0.074 nan 8.150 nan 0.000 0.430 194 D N 1.069 121.531 120.400 0.104 0.000 2.304 194 D HA 0.483 5.124 4.640 0.002 0.000 0.247 194 D C 0.185 176.439 176.300 -0.077 0.000 1.089 194 D CA 0.467 54.485 54.000 0.030 0.000 0.910 194 D CB 1.729 42.524 40.800 -0.008 0.000 1.199 194 D HN 0.447 nan 8.370 nan 0.000 0.426 195 S N -0.395 115.240 115.700 -0.107 0.000 2.654 195 S HA 0.220 4.692 4.470 0.002 0.000 0.283 195 S C 1.261 175.747 174.600 -0.190 0.000 1.180 195 S CA -0.454 57.655 58.200 -0.151 0.000 1.021 195 S CB 0.945 64.025 63.200 -0.200 0.000 1.018 195 S HN 0.385 nan 8.310 nan 0.000 0.532 196 S N 0.995 116.574 115.700 -0.202 0.000 2.496 196 S HA -0.013 4.458 4.470 0.002 0.000 0.224 196 S C 1.176 175.607 174.600 -0.281 0.000 0.996 196 S CA 0.873 58.943 58.200 -0.217 0.000 0.927 196 S CB -0.573 62.503 63.200 -0.206 0.000 0.774 196 S HN 0.887 nan 8.310 nan 0.000 0.524 197 T N -1.654 112.667 114.554 -0.389 0.000 3.132 197 T HA 0.236 4.587 4.350 0.002 0.000 0.274 197 T C -0.130 174.128 174.700 -0.737 0.000 1.011 197 T CA -0.503 61.253 62.100 -0.573 0.000 0.899 197 T CB -0.118 68.297 68.868 -0.755 0.000 1.089 197 T HN 0.174 nan 8.240 nan 0.000 0.543 198 D N 2.962 123.061 120.400 -0.501 0.000 2.371 198 D HA 0.153 4.795 4.640 0.002 0.000 0.256 198 D C -1.466 174.680 176.300 -0.257 0.000 1.193 198 D CA -1.688 52.080 54.000 -0.386 0.000 0.881 198 D CB 1.872 42.520 40.800 -0.252 0.000 1.143 198 D HN 0.052 nan 8.370 nan 0.000 0.473 199 P HA -0.098 nan 4.420 nan 0.000 0.221 199 P C 0.872 178.115 177.300 -0.095 0.000 1.145 199 P CA 0.840 63.881 63.100 -0.100 0.000 0.795 199 P CB 0.366 32.053 31.700 -0.022 0.000 0.775 200 K N -0.962 119.375 120.400 -0.107 0.000 2.444 200 K HA 0.244 4.566 4.320 0.002 0.000 0.193 200 K C 1.274 177.803 176.600 -0.118 0.000 1.024 200 K CA 0.683 56.909 56.287 -0.102 0.000 1.077 200 K CB -0.312 32.126 32.500 -0.103 0.000 0.833 200 K HN 0.213 nan 8.250 nan 0.000 0.517 201 G N 1.664 110.383 108.800 -0.134 0.000 2.627 201 G HA2 -0.250 3.711 3.960 0.002 0.000 0.214 201 G HA3 -0.250 3.711 3.960 0.002 0.000 0.214 201 G C -1.058 173.754 174.900 -0.148 0.000 1.331 201 G CA -0.746 44.273 45.100 -0.134 0.000 0.891 201 G HN 0.169 nan 8.290 nan 0.000 0.539 202 K N -0.067 120.251 120.400 -0.137 0.000 2.126 202 K HA 0.649 4.970 4.320 0.002 0.000 0.257 202 K C 1.374 177.857 176.600 -0.195 0.000 1.007 202 K CA 0.174 56.377 56.287 -0.140 0.000 0.928 202 K CB 1.293 33.733 32.500 -0.098 0.000 1.013 202 K HN 0.744 nan 8.250 nan 0.000 0.473 203 I N -4.049 116.354 120.570 -0.278 0.000 4.770 203 I HA 0.200 4.372 4.170 0.002 0.000 0.327 203 I C 0.661 176.461 176.117 -0.529 0.000 1.271 203 I CA -0.377 60.626 61.300 -0.494 0.000 1.320 203 I CB 0.277 37.819 38.000 -0.762 0.000 1.319 203 I HN 0.567 nan 8.210 nan 0.000 0.462 204 W N 1.617 122.899 121.300 -0.029 0.000 2.993 204 W HA 0.365 5.026 4.660 0.002 0.000 0.290 204 W C 0.262 176.773 176.519 -0.013 0.000 1.203 204 W CA -0.351 56.989 57.345 -0.009 0.000 1.582 204 W CB 0.364 29.826 29.460 0.002 0.000 1.033 204 W HN -0.023 nan 8.180 nan 0.000 0.594 205 N N 1.000 119.784 118.700 0.140 0.000 2.756 205 N HA -0.129 4.612 4.740 0.002 0.000 0.248 205 N C 0.229 175.791 175.510 0.088 0.000 1.062 205 N CA 1.670 54.763 53.050 0.073 0.000 0.696 205 N CB -1.397 37.126 38.487 0.061 0.000 0.946 205 N HN 0.484 nan 8.380 nan 0.000 0.548 206 G N -1.132 107.717 108.800 0.083 0.000 2.390 206 G HA2 -0.159 3.803 3.960 0.002 0.000 0.202 206 G HA3 -0.159 3.803 3.960 0.002 0.000 0.202 206 G C -1.053 173.851 174.900 0.005 0.000 1.210 206 G CA -0.434 44.669 45.100 0.005 0.000 1.271 206 G HN 0.119 nan 8.290 nan 0.000 0.543 207 Y N 2.212 122.538 120.300 0.042 0.000 2.301 207 Y HA 0.563 5.115 4.550 0.002 0.000 0.325 207 Y C 1.437 177.236 175.900 -0.169 0.000 1.203 207 Y CA 0.301 58.365 58.100 -0.060 0.000 1.255 207 Y CB 1.580 40.020 38.460 -0.032 0.000 1.232 207 Y HN 0.798 nan 8.280 nan 0.000 0.501 208 S N 2.128 117.588 115.700 -0.399 0.000 2.655 208 S HA 0.279 4.750 4.470 0.002 0.000 0.265 208 S C -2.069 172.305 174.600 -0.376 0.000 1.240 208 S CA -1.124 56.544 58.200 -0.885 0.000 0.986 208 S CB 1.272 63.211 63.200 -2.101 0.000 0.985 208 S HN 0.420 nan 8.310 nan 0.000 0.562 209 P HA -0.059 nan 4.420 nan 0.000 0.216 209 P C 1.640 178.855 177.300 -0.142 0.000 1.150 209 P CA 0.491 63.507 63.100 -0.140 0.000 0.837 209 P CB -0.043 31.608 31.700 -0.082 0.000 0.786 210 L N -0.389 120.712 121.223 -0.204 0.000 2.083 210 L HA -0.004 4.337 4.340 0.002 0.000 0.209 210 L C 2.180 179.013 176.870 -0.061 0.000 1.083 210 L CA 2.245 57.012 54.840 -0.122 0.000 0.752 210 L CB -1.581 40.392 42.059 -0.143 0.000 0.899 210 L HN -0.064 nan 8.230 nan 0.000 0.433 211 G N -0.485 108.249 108.800 -0.109 0.000 2.432 211 G HA2 -0.204 3.757 3.960 0.002 0.000 0.219 211 G HA3 -0.204 3.757 3.960 0.002 0.000 0.219 211 G C 1.574 176.437 174.900 -0.061 0.000 1.135 211 G CA 0.985 46.117 45.100 0.053 0.000 0.767 211 G HN 0.442 nan 8.290 nan 0.000 0.550 212 L N -0.415 120.719 121.223 -0.148 0.000 2.093 212 L HA -0.016 4.325 4.340 0.002 0.000 0.208 212 L C 3.128 179.907 176.870 -0.152 0.000 1.085 212 L CA 0.889 55.584 54.840 -0.241 0.000 0.755 212 L CB -0.314 41.668 42.059 -0.129 0.000 0.904 212 L HN 0.143 nan 8.230 nan 0.000 0.435 213 R N -1.050 119.410 120.500 -0.067 0.000 2.115 213 R HA -0.203 4.139 4.340 0.002 0.000 0.230 213 R C 2.100 178.389 176.300 -0.017 0.000 1.111 213 R CA 1.660 57.734 56.100 -0.043 0.000 0.976 213 R CB -0.371 29.917 30.300 -0.020 0.000 0.870 213 R HN 0.430 nan 8.270 nan 0.000 0.445 214 W N 1.471 122.691 121.300 -0.134 0.000 2.381 214 W HA -0.166 4.495 4.660 0.002 0.000 0.301 214 W C 1.814 178.267 176.519 -0.110 0.000 1.205 214 W CA 1.120 58.413 57.345 -0.087 0.000 1.285 214 W CB -0.320 29.112 29.460 -0.046 0.000 1.133 214 W HN 0.025 nan 8.180 nan 0.000 0.521 215 L N 1.201 122.351 121.223 -0.122 0.000 2.046 215 L HA -0.138 4.203 4.340 0.002 0.000 0.208 215 L C 2.451 179.102 176.870 -0.365 0.000 1.077 215 L CA 2.330 56.949 54.840 -0.368 0.000 0.747 215 L CB -0.932 40.893 42.059 -0.390 0.000 0.896 215 L HN 0.077 nan 8.230 nan 0.000 0.432 216 A N -0.418 122.252 122.820 -0.250 0.000 1.933 216 A HA -0.267 4.054 4.320 0.002 0.000 0.218 216 A C 2.131 179.603 177.584 -0.187 0.000 1.175 216 A CA 1.839 53.769 52.037 -0.179 0.000 0.628 216 A CB -0.609 18.320 19.000 -0.118 0.000 0.814 216 A HN 0.579 nan 8.150 nan 0.000 0.444 217 E N 0.124 120.178 120.200 -0.244 0.000 2.107 217 E HA 0.017 4.368 4.350 0.002 0.000 0.191 217 E C 2.001 178.417 176.600 -0.307 0.000 0.982 217 E CA 1.358 57.617 56.400 -0.235 0.000 0.809 217 E CB -0.428 29.148 29.700 -0.207 0.000 0.756 217 E HN 0.456 nan 8.360 nan 0.000 0.459 218 A N 0.749 123.260 122.820 -0.514 0.000 1.902 218 A HA -0.207 4.115 4.320 0.002 0.000 0.217 218 A C 2.028 179.471 177.584 -0.236 0.000 1.181 218 A CA 1.734 53.488 52.037 -0.472 0.000 0.623 218 A CB -0.736 17.778 19.000 -0.810 0.000 0.818 218 A HN 0.251 nan 8.150 nan 0.000 0.443 219 N N -0.416 118.160 118.700 -0.206 0.000 2.084 219 N HA -0.164 4.578 4.740 0.002 0.000 0.190 219 N C 1.853 177.430 175.510 0.112 0.000 1.030 219 N CA 1.510 54.528 53.050 -0.054 0.000 0.849 219 N CB -0.494 37.921 38.487 -0.120 0.000 1.012 219 N HN 0.612 nan 8.380 nan 0.000 0.423 220 R N 0.683 121.200 120.500 0.029 0.000 2.091 220 R HA -0.011 4.331 4.340 0.002 0.000 0.238 220 R C 1.998 178.230 176.300 -0.112 0.000 1.136 220 R CA 0.995 57.091 56.100 -0.008 0.000 0.959 220 R CB -0.225 30.036 30.300 -0.065 0.000 0.856 220 R HN 0.195 nan 8.270 nan 0.000 0.437 221 L N -1.023 120.087 121.223 -0.187 0.000 2.240 221 L HA 0.105 4.446 4.340 0.002 0.000 0.211 221 L C 1.223 177.944 176.870 -0.248 0.000 1.106 221 L CA 0.838 55.452 54.840 -0.377 0.000 0.793 221 L CB 0.105 41.856 42.059 -0.514 0.000 0.927 221 L HN 0.645 nan 8.230 nan 0.000 0.446 222 G N 0.539 109.315 108.800 -0.040 0.000 2.141 222 G HA2 -0.214 3.747 3.960 0.002 0.000 0.195 222 G HA3 -0.214 3.747 3.960 0.002 0.000 0.195 222 G C 0.014 175.015 174.900 0.168 0.000 1.012 222 G CA -0.518 44.639 45.100 0.096 0.000 0.696 222 G HN 0.194 nan 8.290 nan 0.000 0.508 223 I N 1.051 121.690 120.570 0.115 0.000 2.365 223 I HA 0.312 4.483 4.170 0.002 0.000 0.291 223 I C 1.021 177.188 176.117 0.085 0.000 1.004 223 I CA -0.990 60.405 61.300 0.157 0.000 1.311 223 I CB 1.607 39.690 38.000 0.138 0.000 1.401 223 I HN -0.108 nan 8.210 nan 0.000 0.491 224 V N 7.656 127.636 119.914 0.109 0.000 2.521 224 V HA 0.089 4.210 4.120 0.002 0.000 0.286 224 V C 0.514 176.654 176.094 0.077 0.000 1.034 224 V CA -0.055 62.280 62.300 0.058 0.000 1.045 224 V CB 0.564 32.395 31.823 0.013 0.000 0.974 224 V HN 0.430 nan 8.190 nan 0.000 0.480 225 I N 4.442 125.056 120.570 0.072 0.000 2.471 225 I HA 0.177 4.348 4.170 0.002 0.000 0.286 225 I C 0.112 176.323 176.117 0.157 0.000 1.079 225 I CA 0.081 61.480 61.300 0.164 0.000 1.398 225 I CB 0.789 38.886 38.000 0.162 0.000 1.403 225 I HN 0.595 nan 8.210 nan 0.000 0.530 226 D N 6.210 126.737 120.400 0.213 0.000 2.392 226 D HA 0.202 4.843 4.640 0.002 0.000 0.228 226 D C 0.593 176.975 176.300 0.136 0.000 1.074 226 D CA -0.596 53.491 54.000 0.145 0.000 0.838 226 D CB 1.703 42.599 40.800 0.161 0.000 1.067 226 D HN 0.311 nan 8.370 nan 0.000 0.511 227 V N 1.276 121.230 119.914 0.067 0.000 3.623 227 V HA 0.225 4.346 4.120 0.002 0.000 0.271 227 V C 0.695 176.759 176.094 -0.050 0.000 1.248 227 V CA -0.295 62.016 62.300 0.019 0.000 1.156 227 V CB -0.655 31.167 31.823 -0.002 0.000 0.870 227 V HN 0.351 nan 8.190 nan 0.000 0.453 228 S N 1.549 117.202 115.700 -0.078 0.000 2.525 228 S HA 0.263 4.734 4.470 0.002 0.000 0.285 228 S C 0.833 175.340 174.600 -0.155 0.000 1.283 228 S CA 0.596 58.640 58.200 -0.260 0.000 1.072 228 S CB -0.373 62.544 63.200 -0.473 0.000 0.867 228 S HN 0.820 nan 8.310 nan 0.000 0.492 229 H N -1.658 117.273 119.070 -0.232 0.000 4.370 229 H HA -0.167 4.390 4.556 0.002 0.000 0.114 229 H C 0.529 175.750 175.328 -0.179 0.000 0.638 229 H CA 0.941 56.868 56.048 -0.201 0.000 1.203 229 H CB -1.556 28.136 29.762 -0.118 0.000 0.562 229 H HN 0.725 nan 8.280 nan 0.000 0.652 230 A N 1.861 124.646 122.820 -0.057 0.000 2.332 230 A HA 0.507 4.829 4.320 0.002 0.000 0.258 230 A C 1.099 178.597 177.584 -0.144 0.000 1.087 230 A CA 0.480 52.450 52.037 -0.113 0.000 0.802 230 A CB 0.431 19.349 19.000 -0.137 0.000 1.042 230 A HN 0.526 nan 8.150 nan 0.000 0.489 231 S N 0.497 116.105 115.700 -0.154 0.000 2.608 231 S HA 0.095 4.567 4.470 0.002 0.000 0.261 231 S C 0.317 174.840 174.600 -0.128 0.000 1.314 231 S CA 0.162 58.276 58.200 -0.143 0.000 0.992 231 S CB 0.476 63.599 63.200 -0.128 0.000 0.935 231 S HN 0.604 nan 8.310 nan 0.000 0.564 232 D N 0.772 121.105 120.400 -0.111 0.000 2.178 232 D HA -0.093 4.548 4.640 0.002 0.000 0.201 232 D C 1.295 177.552 176.300 -0.072 0.000 0.980 232 D CA 1.210 55.157 54.000 -0.089 0.000 0.842 232 D CB -0.406 40.346 40.800 -0.081 0.000 0.948 232 D HN 0.602 nan 8.370 nan 0.000 0.472 233 D N 0.206 120.562 120.400 -0.072 0.000 2.144 233 D HA -0.098 4.543 4.640 0.002 0.000 0.199 233 D C 2.284 178.546 176.300 -0.064 0.000 0.984 233 D CA 0.421 54.392 54.000 -0.048 0.000 0.834 233 D CB -0.100 40.680 40.800 -0.034 0.000 0.955 233 D HN 0.098 nan 8.370 nan 0.000 0.465 234 V N 0.763 120.588 119.914 -0.149 0.000 2.358 234 V HA -0.189 3.932 4.120 0.002 0.000 0.246 234 V C 2.681 178.714 176.094 -0.101 0.000 1.047 234 V CA 0.892 63.023 62.300 -0.281 0.000 1.035 234 V CB -0.383 31.166 31.823 -0.457 0.000 0.658 234 V HN 0.045 nan 8.190 nan 0.000 0.452 235 V N 0.368 120.238 119.914 -0.072 0.000 2.295 235 V HA -0.270 3.851 4.120 0.002 0.000 0.246 235 V C 2.321 178.422 176.094 0.012 0.000 1.049 235 V CA 2.294 64.580 62.300 -0.023 0.000 1.024 235 V CB -0.725 31.071 31.823 -0.045 0.000 0.648 235 V HN 0.560 nan 8.190 nan 0.000 0.447 236 D N -0.328 120.073 120.400 0.002 0.000 2.123 236 D HA -0.193 4.448 4.640 0.002 0.000 0.196 236 D C 2.324 178.654 176.300 0.050 0.000 0.992 236 D CA 1.341 55.350 54.000 0.016 0.000 0.833 236 D CB -0.277 40.526 40.800 0.005 0.000 0.954 236 D HN 0.547 nan 8.370 nan 0.000 0.455 237 Q N 0.248 120.102 119.800 0.090 0.000 2.172 237 Q HA -0.026 4.316 4.340 0.002 0.000 0.200 237 Q C 2.296 178.408 176.000 0.187 0.000 0.964 237 Q CA 0.886 56.782 55.803 0.154 0.000 0.855 237 Q CB 0.043 28.938 28.738 0.262 0.000 0.918 237 Q HN 0.102 nan 8.270 nan 0.000 0.444 238 S N 0.339 116.180 115.700 0.236 0.000 2.356 238 S HA -0.114 4.358 4.470 0.002 0.000 0.223 238 S C 2.136 176.786 174.600 0.084 0.000 1.032 238 S CA 1.124 59.453 58.200 0.214 0.000 1.005 238 S CB -0.169 63.171 63.200 0.233 0.000 0.867 238 S HN 0.144 nan 8.310 nan 0.000 0.449 239 V N 1.936 121.883 119.914 0.056 0.000 2.358 239 V HA -0.156 3.965 4.120 0.002 0.000 0.246 239 V C 2.613 178.710 176.094 0.005 0.000 1.047 239 V CA 1.661 63.972 62.300 0.018 0.000 1.035 239 V CB -1.145 30.683 31.823 0.009 0.000 0.658 239 V HN 0.534 nan 8.190 nan 0.000 0.452 240 A N -0.550 122.280 122.820 0.017 0.000 1.930 240 A HA -0.054 4.267 4.320 0.002 0.000 0.217 240 A C 2.132 179.709 177.584 -0.011 0.000 1.175 240 A CA 1.630 53.669 52.037 0.004 0.000 0.627 240 A CB -0.299 18.710 19.000 0.016 0.000 0.815 240 A HN 0.527 nan 8.150 nan 0.000 0.443 241 L N -1.397 119.820 121.223 -0.009 0.000 2.470 241 L HA 0.132 4.474 4.340 0.002 0.000 0.219 241 L C 1.358 178.176 176.870 -0.088 0.000 1.071 241 L CA 0.116 54.929 54.840 -0.045 0.000 0.850 241 L CB -0.107 41.924 42.059 -0.046 0.000 1.040 241 L HN 0.278 nan 8.230 nan 0.000 0.475 242 S N 0.555 116.209 115.700 -0.077 0.000 2.549 242 S HA 0.007 4.479 4.470 0.002 0.000 0.286 242 S C 1.169 175.651 174.600 -0.198 0.000 1.314 242 S CA -0.302 57.821 58.200 -0.129 0.000 1.062 242 S CB 0.546 63.700 63.200 -0.077 0.000 0.865 242 S HN 0.095 nan 8.310 nan 0.000 0.498 243 K N 2.295 122.487 120.400 -0.348 0.000 2.459 243 K HA 0.266 4.588 4.320 0.002 0.000 0.193 243 K C 0.496 176.818 176.600 -0.464 0.000 1.030 243 K CA 0.363 56.313 56.287 -0.560 0.000 1.026 243 K CB -0.174 31.561 32.500 -1.276 0.000 0.809 243 K HN 0.594 nan 8.250 nan 0.000 0.504 244 A N 1.424 124.077 122.820 -0.279 0.000 2.527 244 A HA 0.624 4.945 4.320 0.002 0.000 0.293 244 A C -2.817 174.724 177.584 -0.072 0.000 1.117 244 A CA -1.616 50.340 52.037 -0.136 0.000 0.723 244 A CB 1.179 20.134 19.000 -0.075 0.000 1.313 244 A HN -0.174 nan 8.150 nan 0.000 0.411 245 P HA 0.350 nan 4.420 nan 0.000 0.269 245 P C -0.398 176.895 177.300 -0.012 0.000 1.209 245 P CA 0.142 63.231 63.100 -0.019 0.000 0.776 245 P CB 0.346 32.041 31.700 -0.008 0.000 0.876 246 I N 0.111 120.678 120.570 -0.006 0.000 3.217 246 I HA 0.705 4.876 4.170 0.002 0.000 0.308 246 I C -0.500 175.614 176.117 -0.004 0.000 1.091 246 I CA -1.178 60.127 61.300 0.008 0.000 1.013 246 I CB 1.928 39.948 38.000 0.032 0.000 1.250 246 I HN 0.213 nan 8.210 nan 0.000 0.496 247 I N 0.786 121.355 120.570 -0.001 0.000 3.095 247 I HA 0.685 4.857 4.170 0.002 0.000 0.310 247 I C -1.286 174.821 176.117 -0.016 0.000 1.196 247 I CA -0.969 60.317 61.300 -0.023 0.000 0.985 247 I CB 2.344 40.310 38.000 -0.055 0.000 1.250 247 I HN 0.845 nan 8.210 nan 0.000 0.446 248 A N 2.711 125.510 122.820 -0.036 0.000 2.431 248 A HA 0.402 4.724 4.320 0.002 0.000 0.318 248 A C 0.650 178.215 177.584 -0.032 0.000 1.330 248 A CA 0.071 52.077 52.037 -0.053 0.000 0.804 248 A CB 0.532 19.481 19.000 -0.085 0.000 1.135 248 A HN 0.827 nan 8.150 nan 0.000 0.483 249 S N 1.381 117.097 115.700 0.027 0.000 2.440 249 S HA -0.131 4.340 4.470 0.002 0.000 0.238 249 S C 0.740 175.456 174.600 0.193 0.000 1.010 249 S CA 1.569 59.835 58.200 0.110 0.000 0.972 249 S CB -0.442 62.883 63.200 0.209 0.000 0.774 249 S HN 1.225 nan 8.310 nan 0.000 0.501 250 H N -1.311 117.676 119.070 -0.139 0.000 3.124 250 H HA 0.688 5.246 4.556 0.002 0.000 0.328 250 H C -1.343 173.892 175.328 -0.155 0.000 1.478 250 H CA -0.740 55.220 56.048 -0.148 0.000 1.627 250 H CB -0.310 29.318 29.762 -0.223 0.000 2.050 250 H HN 0.109 nan 8.280 nan 0.000 0.641 251 S N 0.616 116.228 115.700 -0.147 0.000 2.720 251 S HA 0.933 5.405 4.470 0.002 0.000 0.287 251 S C 0.187 174.722 174.600 -0.109 0.000 1.168 251 S CA -0.285 57.805 58.200 -0.183 0.000 0.832 251 S CB 2.447 65.520 63.200 -0.211 0.000 1.166 251 S HN 0.922 nan 8.310 nan 0.000 0.493 252 G N 0.541 109.280 108.800 -0.102 0.000 2.866 252 G HA2 0.757 4.718 3.960 0.002 0.000 0.289 252 G HA3 0.757 4.718 3.960 0.002 0.000 0.289 252 G C -3.376 171.481 174.900 -0.072 0.000 1.396 252 G CA -1.430 43.621 45.100 -0.082 0.000 0.848 252 G HN 0.450 nan 8.290 nan 0.000 0.515 253 P HA 0.318 nan 4.420 nan 0.000 0.296 253 P C 0.049 177.284 177.300 -0.108 0.000 1.306 253 P CA -0.441 62.609 63.100 -0.082 0.000 0.818 253 P CB 2.702 34.351 31.700 -0.086 0.000 0.969 254 K N 2.434 122.775 120.400 -0.098 0.000 2.209 254 K HA -0.116 4.205 4.320 0.002 0.000 0.204 254 K C 1.931 178.444 176.600 -0.145 0.000 1.048 254 K CA 1.585 57.810 56.287 -0.104 0.000 0.940 254 K CB -0.401 32.038 32.500 -0.101 0.000 0.729 254 K HN 0.493 nan 8.250 nan 0.000 0.451 255 A N 0.804 123.490 122.820 -0.224 0.000 1.978 255 A HA -0.135 4.187 4.320 0.002 0.000 0.220 255 A C 2.236 179.647 177.584 -0.287 0.000 1.170 255 A CA 1.494 53.344 52.037 -0.311 0.000 0.636 255 A CB -0.336 18.288 19.000 -0.627 0.000 0.810 255 A HN 0.089 nan 8.150 nan 0.000 0.448 256 V N -3.070 116.682 119.914 -0.270 0.000 2.500 256 V HA 0.069 4.190 4.120 0.002 0.000 0.243 256 V C 0.610 176.732 176.094 0.046 0.000 1.039 256 V CA 1.171 63.393 62.300 -0.130 0.000 1.053 256 V CB -0.331 31.412 31.823 -0.133 0.000 0.695 256 V HN 0.574 nan 8.190 nan 0.000 0.463 257 Y N 0.438 120.677 120.300 -0.102 0.000 2.330 257 Y HA 0.463 5.014 4.550 0.002 0.000 0.324 257 Y C -1.005 174.885 175.900 -0.017 0.000 1.093 257 Y CA -1.974 56.101 58.100 -0.041 0.000 1.103 257 Y CB 1.307 39.759 38.460 -0.013 0.000 1.183 257 Y HN 0.105 nan 8.280 nan 0.000 0.433 258 D N 4.875 124.987 120.400 -0.479 0.000 2.383 258 D HA 0.132 4.773 4.640 0.002 0.000 0.245 258 D C -0.960 175.101 176.300 -0.398 0.000 1.263 258 D CA 0.919 54.704 54.000 -0.359 0.000 0.936 258 D CB -0.125 40.503 40.800 -0.285 0.000 1.053 258 D HN 0.583 nan 8.370 nan 0.000 0.507 259 H N 3.172 122.065 119.070 -0.294 0.000 2.894 259 H HA 0.261 4.818 4.556 0.002 0.000 0.367 259 H C -2.225 172.991 175.328 -0.186 0.000 1.144 259 H CA -1.792 54.140 56.048 -0.192 0.000 1.180 259 H CB 2.384 32.149 29.762 0.006 0.000 1.758 259 H HN 0.096 nan 8.280 nan 0.000 0.541 260 P HA -0.120 nan 4.420 nan 0.000 0.220 260 P C 1.267 178.481 177.300 -0.143 0.000 1.144 260 P CA 1.032 63.985 63.100 -0.244 0.000 0.800 260 P CB 0.248 31.744 31.700 -0.340 0.000 0.772 261 R N -1.008 119.515 120.500 0.038 0.000 2.307 261 R HA 0.073 4.414 4.340 0.002 0.000 0.199 261 R C 0.338 176.485 176.300 -0.255 0.000 1.000 261 R CA 0.500 56.427 56.100 -0.289 0.000 1.023 261 R CB -0.529 29.224 30.300 -0.911 0.000 0.908 261 R HN 0.165 nan 8.270 nan 0.000 0.473 262 N N -0.662 117.969 118.700 -0.115 0.000 2.471 262 N HA 0.334 5.075 4.740 0.002 0.000 0.288 262 N C -1.024 174.424 175.510 -0.104 0.000 1.220 262 N CA -0.532 52.458 53.050 -0.099 0.000 0.893 262 N CB 1.330 39.798 38.487 -0.032 0.000 1.256 262 N HN -0.050 nan 8.380 nan 0.000 0.534 263 L N 0.594 121.763 121.223 -0.091 0.000 2.334 263 L HA 0.370 4.712 4.340 0.002 0.000 0.273 263 L C 0.371 177.205 176.870 -0.059 0.000 1.013 263 L CA -1.070 53.722 54.840 -0.079 0.000 0.816 263 L CB 1.416 43.431 42.059 -0.074 0.000 1.278 263 L HN 0.546 nan 8.230 nan 0.000 0.431 264 D N 0.164 120.531 120.400 -0.055 0.000 2.360 264 D HA -0.014 4.627 4.640 0.002 0.000 0.242 264 D C -0.133 176.160 176.300 -0.010 0.000 1.184 264 D CA -0.485 53.492 54.000 -0.039 0.000 0.930 264 D CB 1.328 42.102 40.800 -0.044 0.000 1.161 264 D HN 0.445 nan 8.370 nan 0.000 0.447 265 D N 0.739 121.151 120.400 0.020 0.000 2.123 265 D HA -0.155 4.486 4.640 0.002 0.000 0.196 265 D C 2.014 178.315 176.300 0.002 0.000 0.992 265 D CA 1.968 55.991 54.000 0.040 0.000 0.833 265 D CB -0.549 40.289 40.800 0.062 0.000 0.954 265 D HN 0.605 nan 8.370 nan 0.000 0.455 266 A N 1.015 123.830 122.820 -0.008 0.000 1.908 266 A HA -0.210 4.112 4.320 0.002 0.000 0.218 266 A C 2.182 179.754 177.584 -0.020 0.000 1.181 266 A CA 1.412 53.439 52.037 -0.016 0.000 0.627 266 A CB -0.419 18.570 19.000 -0.019 0.000 0.818 266 A HN 0.142 nan 8.150 nan 0.000 0.445 267 R N -0.756 119.729 120.500 -0.025 0.000 2.115 267 R HA 0.068 4.409 4.340 0.002 0.000 0.226 267 R C 2.053 178.335 176.300 -0.029 0.000 1.100 267 R CA 1.005 57.088 56.100 -0.029 0.000 0.980 267 R CB -0.457 29.819 30.300 -0.039 0.000 0.875 267 R HN 0.508 nan 8.270 nan 0.000 0.445 268 L N 0.907 122.114 121.223 -0.026 0.000 2.017 268 L HA -0.210 4.131 4.340 0.002 0.000 0.208 268 L C 2.678 179.530 176.870 -0.030 0.000 1.073 268 L CA 1.527 56.350 54.840 -0.028 0.000 0.745 268 L CB -0.417 41.633 42.059 -0.015 0.000 0.894 268 L HN 0.146 nan 8.230 nan 0.000 0.432 269 K N 0.531 120.915 120.400 -0.027 0.000 2.057 269 K HA -0.235 4.086 4.320 0.002 0.000 0.206 269 K C 2.254 178.840 176.600 -0.023 0.000 1.050 269 K CA 1.382 57.652 56.287 -0.027 0.000 0.935 269 K CB 0.015 32.499 32.500 -0.026 0.000 0.715 269 K HN 0.090 nan 8.250 nan 0.000 0.439 270 K N 0.829 121.216 120.400 -0.021 0.000 2.032 270 K HA -0.157 4.164 4.320 0.002 0.000 0.209 270 K C 2.042 178.631 176.600 -0.018 0.000 1.048 270 K CA 1.725 58.001 56.287 -0.018 0.000 0.927 270 K CB -0.144 32.346 32.500 -0.017 0.000 0.712 270 K HN 0.170 nan 8.250 nan 0.000 0.441 271 I N 0.869 121.426 120.570 -0.021 0.000 2.179 271 I HA -0.270 3.902 4.170 0.002 0.000 0.242 271 I C 2.525 178.630 176.117 -0.021 0.000 1.088 271 I CA 1.258 62.546 61.300 -0.020 0.000 1.357 271 I CB -0.372 37.612 38.000 -0.026 0.000 1.051 271 I HN 0.267 nan 8.210 nan 0.000 0.409 272 A N 0.418 123.223 122.820 -0.025 0.000 1.902 272 A HA -0.228 4.093 4.320 0.002 0.000 0.217 272 A C 1.907 179.480 177.584 -0.018 0.000 1.181 272 A CA 1.963 53.985 52.037 -0.025 0.000 0.623 272 A CB -0.595 18.387 19.000 -0.030 0.000 0.818 272 A HN 0.343 nan 8.150 nan 0.000 0.443 273 D N 0.002 120.391 120.400 -0.018 0.000 2.309 273 D HA 0.012 4.653 4.640 0.002 0.000 0.212 273 D C 1.602 177.895 176.300 -0.012 0.000 0.968 273 D CA 1.215 55.207 54.000 -0.014 0.000 0.882 273 D CB -0.163 40.629 40.800 -0.014 0.000 0.918 273 D HN 0.451 nan 8.370 nan 0.000 0.503 274 A N -0.633 122.178 122.820 -0.014 0.000 2.379 274 A HA 0.493 4.814 4.320 0.002 0.000 0.236 274 A C 1.676 179.252 177.584 -0.013 0.000 1.272 274 A CA 0.708 52.737 52.037 -0.014 0.000 0.886 274 A CB 0.005 18.996 19.000 -0.016 0.000 0.962 274 A HN 0.189 nan 8.150 nan 0.000 0.504 275 G N -1.836 106.958 108.800 -0.010 0.000 2.175 275 G HA2 -0.068 3.894 3.960 0.002 0.000 0.244 275 G HA3 -0.068 3.894 3.960 0.002 0.000 0.244 275 G C 0.777 175.672 174.900 -0.008 0.000 0.982 275 G CA 0.298 45.394 45.100 -0.006 0.000 0.641 275 G HN 1.305 nan 8.290 nan 0.000 0.527 276 G N -0.572 108.220 108.800 -0.014 0.000 2.510 276 G HA2 0.929 4.891 3.960 0.002 0.000 0.280 276 G HA3 0.929 4.891 3.960 0.002 0.000 0.280 276 G C 0.031 174.917 174.900 -0.024 0.000 1.386 276 G CA 0.482 45.571 45.100 -0.017 0.000 1.047 276 G HN 1.726 nan 8.290 nan 0.000 0.527 277 A N -1.670 121.131 122.820 -0.031 0.000 2.610 277 A HA 0.653 4.975 4.320 0.002 0.000 0.291 277 A C -1.739 175.816 177.584 -0.048 0.000 1.086 277 A CA -0.520 51.493 52.037 -0.040 0.000 0.677 277 A CB 1.377 20.354 19.000 -0.038 0.000 1.278 277 A HN 0.557 nan 8.150 nan 0.000 0.414 278 I N 0.564 121.098 120.570 -0.060 0.000 2.389 278 I HA 0.393 4.565 4.170 0.002 0.000 0.288 278 I C -0.511 175.562 176.117 -0.072 0.000 0.999 278 I CA -0.109 61.151 61.300 -0.067 0.000 1.129 278 I CB 1.418 39.374 38.000 -0.074 0.000 1.288 278 I HN 0.560 nan 8.210 nan 0.000 0.444 279 c N 6.777 125.346 118.600 -0.052 0.000 2.325 279 c HA 0.437 5.008 4.570 0.002 0.000 0.347 279 c C 0.563 174.633 174.090 -0.033 0.000 1.263 279 c CA -0.887 55.423 56.329 -0.032 0.000 1.806 279 c CB -0.550 41.970 42.510 0.018 0.000 2.405 279 c HN 0.425 nan 8.230 nan 0.000 0.537 280 I N 4.524 125.052 120.570 -0.070 0.000 2.664 280 I HA 0.037 4.208 4.170 0.002 0.000 0.284 280 I C 0.609 176.761 176.117 0.058 0.000 1.154 280 I CA 0.608 61.842 61.300 -0.110 0.000 1.402 280 I CB -0.794 36.990 38.000 -0.360 0.000 1.395 280 I HN 0.675 nan 8.210 nan 0.000 0.545 281 N N 4.093 122.816 118.700 0.039 0.000 2.493 281 N HA 0.138 4.879 4.740 0.002 0.000 0.275 281 N C 0.805 176.437 175.510 0.203 0.000 1.186 281 N CA -0.098 53.015 53.050 0.105 0.000 0.978 281 N CB 1.273 39.795 38.487 0.058 0.000 1.184 281 N HN 0.575 nan 8.380 nan 0.000 0.487 282 S N 0.409 116.184 115.700 0.125 0.000 2.540 282 S HA 0.218 4.689 4.470 0.002 0.000 0.218 282 S C 0.922 175.515 174.600 -0.011 0.000 0.977 282 S CA -0.417 57.868 58.200 0.140 0.000 0.918 282 S CB -0.621 62.569 63.200 -0.016 0.000 0.806 282 S HN 0.555 nan 8.310 nan 0.000 0.496 283 I N -4.213 116.299 120.570 -0.097 0.000 3.264 283 I HA 0.649 4.820 4.170 0.002 0.000 0.309 283 I C -0.499 175.469 176.117 -0.248 0.000 1.099 283 I CA -1.728 59.403 61.300 -0.282 0.000 0.989 283 I CB 0.400 38.091 38.000 -0.514 0.000 1.250 283 I HN 0.039 nan 8.210 nan 0.000 0.478 284 Y N 0.484 120.657 120.300 -0.211 0.000 3.689 284 Y HA -0.154 4.397 4.550 0.002 0.000 0.221 284 Y C 0.435 176.231 175.900 -0.173 0.000 1.247 284 Y CA 0.369 58.320 58.100 -0.247 0.000 1.671 284 Y CB -1.984 36.288 38.460 -0.313 0.000 1.521 284 Y HN 0.466 nan 8.280 nan 0.000 0.632 285 L N -1.849 119.183 121.223 -0.317 0.000 2.920 285 L HA 0.307 4.649 4.340 0.002 0.000 0.257 285 L C 0.915 177.336 176.870 -0.748 0.000 1.150 285 L CA 0.858 55.493 54.840 -0.341 0.000 0.959 285 L CB 1.324 43.282 42.059 -0.168 0.000 1.321 285 L HN 0.335 nan 8.230 nan 0.000 0.555 286 T N -1.736 112.135 114.554 -1.139 0.000 2.749 286 T HA 0.118 4.469 4.350 0.002 0.000 0.310 286 T C -1.902 172.377 174.700 -0.701 0.000 1.496 286 T CA -0.581 60.971 62.100 -0.914 0.000 1.006 286 T CB 1.924 70.586 68.868 -0.344 0.000 1.457 286 T HN -0.105 nan 8.240 nan 0.000 0.497 287 D N 1.557 121.832 120.400 -0.208 0.000 2.346 287 D HA 0.163 4.805 4.640 0.002 0.000 0.260 287 D C 1.365 177.651 176.300 -0.024 0.000 1.252 287 D CA 0.234 54.257 54.000 0.037 0.000 0.895 287 D CB 1.332 42.206 40.800 0.124 0.000 1.097 287 D HN 0.653 nan 8.370 nan 0.000 0.489 288 T N -0.092 114.453 114.554 -0.015 0.000 3.144 288 T HA 0.037 4.388 4.350 0.002 0.000 0.249 288 T C 0.771 175.477 174.700 0.010 0.000 1.089 288 T CA -0.378 61.706 62.100 -0.026 0.000 0.989 288 T CB -0.286 68.548 68.868 -0.057 0.000 0.992 288 T HN 0.220 nan 8.240 nan 0.000 0.540 289 T N 5.869 120.444 114.554 0.035 0.000 2.800 289 T HA 0.171 4.523 4.350 0.002 0.000 0.283 289 T C -1.975 172.740 174.700 0.026 0.000 0.999 289 T CA -0.546 61.576 62.100 0.037 0.000 1.176 289 T CB 0.345 69.240 68.868 0.045 0.000 0.973 289 T HN 0.419 nan 8.240 nan 0.000 0.519 290 P HA 0.210 nan 4.420 nan 0.000 0.278 290 P C -0.050 177.261 177.300 0.017 0.000 1.238 290 P CA -0.638 62.474 63.100 0.020 0.000 0.794 290 P CB 0.696 32.405 31.700 0.015 0.000 0.955 291 S N 2.181 117.894 115.700 0.022 0.000 2.589 291 S HA 0.127 4.599 4.470 0.002 0.000 0.265 291 S C -1.485 173.110 174.600 -0.009 0.000 1.342 291 S CA -0.712 57.499 58.200 0.018 0.000 1.005 291 S CB -0.579 62.646 63.200 0.042 0.000 0.909 291 S HN 0.285 nan 8.310 nan 0.000 0.555 292 P HA -0.123 nan 4.420 nan 0.000 0.217 292 P C 0.090 177.345 177.300 -0.075 0.000 1.151 292 P CA 1.443 64.525 63.100 -0.031 0.000 0.849 292 P CB -0.083 31.606 31.700 -0.019 0.000 0.787 305 P HA 0.335 nan 4.420 nan 0.000 0.276 305 P C -1.066 176.096 177.300 -0.230 0.000 1.261 305 P CA -0.227 62.599 63.100 -0.456 0.000 0.800 305 P CB 0.714 32.098 31.700 -0.527 0.000 1.066 306 D N 1.905 122.230 120.400 -0.125 0.000 2.342 306 D HA 0.014 4.655 4.640 0.002 0.000 0.260 306 D C 1.338 177.614 176.300 -0.041 0.000 1.278 306 D CA -0.161 53.803 54.000 -0.060 0.000 0.910 306 D CB 0.548 41.335 40.800 -0.022 0.000 1.079 306 D HN 0.085 nan 8.370 nan 0.000 0.496 307 M N 3.154 122.732 119.600 -0.036 0.000 2.435 307 M HA -0.145 4.337 4.480 0.002 0.000 0.262 307 M C 1.341 177.659 176.300 0.029 0.000 1.065 307 M CA 1.054 56.353 55.300 -0.002 0.000 1.076 307 M CB -0.466 32.134 32.600 -0.000 0.000 1.403 307 M HN 0.255 nan 8.290 nan 0.000 0.454 308 K N -1.368 119.050 120.400 0.030 0.000 2.393 308 K HA 0.115 4.436 4.320 0.002 0.000 0.193 308 K C 1.691 178.319 176.600 0.046 0.000 1.026 308 K CA 0.634 56.950 56.287 0.048 0.000 1.064 308 K CB 0.116 32.647 32.500 0.053 0.000 0.833 308 K HN 0.291 nan 8.250 nan 0.000 0.521 309 T N -1.183 113.391 114.554 0.033 0.000 3.046 309 T HA 0.303 4.655 4.350 0.002 0.000 0.270 309 T C 0.030 174.747 174.700 0.028 0.000 0.920 309 T CA -0.027 62.092 62.100 0.032 0.000 0.874 309 T CB 0.218 69.102 68.868 0.026 0.000 1.214 309 T HN 0.099 nan 8.240 nan 0.000 0.536 310 A N 2.094 124.925 122.820 0.020 0.000 2.386 310 A HA 0.561 4.882 4.320 0.002 0.000 0.248 310 A C 0.808 178.419 177.584 0.044 0.000 1.082 310 A CA 0.100 52.149 52.037 0.019 0.000 0.789 310 A CB 0.015 19.006 19.000 -0.015 0.000 1.025 310 A HN 0.589 nan 8.150 nan 0.000 0.490 311 T N 0.070 114.655 114.554 0.051 0.000 2.918 311 T HA 0.335 4.687 4.350 0.002 0.000 0.302 311 T C -1.870 172.874 174.700 0.072 0.000 1.045 311 T CA -1.126 61.009 62.100 0.059 0.000 1.114 311 T CB 0.718 69.620 68.868 0.056 0.000 0.965 311 T HN 0.346 nan 8.240 nan 0.000 0.540 312 P HA -0.113 nan 4.420 nan 0.000 0.217 312 P C 1.158 178.506 177.300 0.080 0.000 1.148 312 P CA 1.100 64.250 63.100 0.083 0.000 0.834 312 P CB 0.102 31.846 31.700 0.072 0.000 0.783 313 E N -0.583 119.659 120.200 0.070 0.000 2.046 313 E HA -0.084 4.268 4.350 0.002 0.000 0.190 313 E C 2.167 178.827 176.600 0.100 0.000 0.982 313 E CA 1.362 57.802 56.400 0.068 0.000 0.800 313 E CB -1.237 28.496 29.700 0.054 0.000 0.756 313 E HN 0.114 nan 8.360 nan 0.000 0.449 314 A N 0.671 123.559 122.820 0.113 0.000 1.908 314 A HA -0.188 4.134 4.320 0.002 0.000 0.218 314 A C 2.478 180.195 177.584 0.222 0.000 1.181 314 A CA 1.645 53.783 52.037 0.168 0.000 0.627 314 A CB -0.867 18.207 19.000 0.124 0.000 0.818 314 A HN 0.151 nan 8.150 nan 0.000 0.445 315 V N 0.338 120.345 119.914 0.156 0.000 2.343 315 V HA -0.283 3.839 4.120 0.002 0.000 0.247 315 V C 2.543 178.774 176.094 0.228 0.000 1.051 315 V CA 2.402 64.816 62.300 0.190 0.000 1.036 315 V CB -0.708 31.213 31.823 0.163 0.000 0.654 315 V HN 0.718 nan 8.190 nan 0.000 0.451 316 K N 0.390 120.877 120.400 0.146 0.000 2.057 316 K HA -0.191 4.130 4.320 0.002 0.000 0.207 316 K C 2.213 178.875 176.600 0.104 0.000 1.049 316 K CA 1.536 57.872 56.287 0.081 0.000 0.931 316 K CB -0.358 32.161 32.500 0.031 0.000 0.714 316 K HN 0.407 nan 8.250 nan 0.000 0.440 317 A N 0.669 123.578 122.820 0.149 0.000 1.859 317 A HA -0.209 4.112 4.320 0.002 0.000 0.217 317 A C 2.009 179.684 177.584 0.151 0.000 1.198 317 A CA 1.713 53.827 52.037 0.129 0.000 0.629 317 A CB -1.121 17.969 19.000 0.150 0.000 0.830 317 A HN 0.457 nan 8.150 nan 0.000 0.446 318 Y N -0.205 120.164 120.300 0.115 0.000 2.181 318 Y HA -0.079 4.472 4.550 0.002 0.000 0.288 318 Y C 2.979 179.017 175.900 0.230 0.000 1.146 318 Y CA 0.858 59.057 58.100 0.165 0.000 1.164 318 Y CB -0.759 37.815 38.460 0.190 0.000 0.982 318 Y HN 0.338 nan 8.280 nan 0.000 0.515 319 A N 0.116 123.170 122.820 0.390 0.000 1.908 319 A HA -0.220 4.101 4.320 0.002 0.000 0.218 319 A C 1.994 179.621 177.584 0.072 0.000 1.181 319 A CA 2.151 54.267 52.037 0.130 0.000 0.627 319 A CB -0.729 18.161 19.000 -0.183 0.000 0.818 319 A HN 0.411 nan 8.150 nan 0.000 0.445 320 D N -0.246 120.184 120.400 0.051 0.000 2.097 320 D HA -0.118 4.523 4.640 0.002 0.000 0.197 320 D C 1.959 178.282 176.300 0.038 0.000 0.984 320 D CA 1.457 55.466 54.000 0.015 0.000 0.826 320 D CB -0.297 40.493 40.800 -0.016 0.000 0.973 320 D HN 0.509 nan 8.370 nan 0.000 0.460 321 K N 0.542 120.965 120.400 0.038 0.000 2.026 321 K HA -0.149 4.172 4.320 0.002 0.000 0.208 321 K C 2.239 178.881 176.600 0.069 0.000 1.048 321 K CA 0.854 57.153 56.287 0.020 0.000 0.929 321 K CB -0.051 32.417 32.500 -0.052 0.000 0.713 321 K HN -0.105 nan 8.250 nan 0.000 0.439 322 R N 1.309 121.890 120.500 0.134 0.000 2.083 322 R HA -0.138 4.204 4.340 0.002 0.000 0.237 322 R C 2.093 178.482 176.300 0.148 0.000 1.137 322 R CA 1.798 58.009 56.100 0.185 0.000 0.951 322 R CB -0.709 29.799 30.300 0.348 0.000 0.851 322 R HN 0.242 nan 8.270 nan 0.000 0.434 323 A N 0.245 123.137 122.820 0.121 0.000 1.883 323 A HA -0.125 4.196 4.320 0.002 0.000 0.217 323 A C 2.412 180.040 177.584 0.074 0.000 1.186 323 A CA 2.048 54.139 52.037 0.090 0.000 0.624 323 A CB -1.241 17.803 19.000 0.074 0.000 0.822 323 A HN 0.524 nan 8.150 nan 0.000 0.444 324 A N -0.081 122.777 122.820 0.063 0.000 1.883 324 A HA -0.124 4.198 4.320 0.002 0.000 0.217 324 A C 2.145 179.769 177.584 0.068 0.000 1.186 324 A CA 1.639 53.706 52.037 0.050 0.000 0.624 324 A CB -0.661 18.363 19.000 0.040 0.000 0.822 324 A HN 0.527 nan 8.150 nan 0.000 0.444 325 I N -0.121 120.506 120.570 0.096 0.000 2.179 325 I HA -0.236 3.936 4.170 0.002 0.000 0.242 325 I C 1.728 177.930 176.117 0.142 0.000 1.088 325 I CA 1.536 62.922 61.300 0.144 0.000 1.357 325 I CB -0.547 37.528 38.000 0.125 0.000 1.051 325 I HN 0.264 nan 8.210 nan 0.000 0.409 326 D N 0.774 121.241 120.400 0.111 0.000 2.218 326 D HA -0.191 4.450 4.640 0.002 0.000 0.204 326 D C 2.057 178.395 176.300 0.063 0.000 0.976 326 D CA 1.135 55.194 54.000 0.097 0.000 0.853 326 D CB -0.082 40.778 40.800 0.100 0.000 0.939 326 D HN 0.365 nan 8.370 nan 0.000 0.481 327 K N 0.503 120.929 120.400 0.043 0.000 2.098 327 K HA 0.050 4.371 4.320 0.002 0.000 0.203 327 K C 2.015 178.584 176.600 -0.053 0.000 1.051 327 K CA 0.769 57.059 56.287 0.006 0.000 0.957 327 K CB 0.147 32.652 32.500 0.008 0.000 0.738 327 K HN -0.038 nan 8.250 nan 0.000 0.447 328 A N 0.604 123.369 122.820 -0.091 0.000 1.898 328 A HA -0.093 4.228 4.320 0.002 0.000 0.216 328 A C 0.158 177.366 177.584 -0.626 0.000 1.181 328 A CA 1.221 53.054 52.037 -0.339 0.000 0.620 328 A CB -0.367 18.448 19.000 -0.308 0.000 0.819 328 A HN 0.487 nan 8.150 nan 0.000 0.442 329 H N -1.119 117.966 119.070 0.026 0.000 2.488 329 H HA 0.399 4.956 4.556 0.002 0.000 0.237 329 H C -2.880 172.465 175.328 0.029 0.000 1.395 329 H CA -2.037 54.026 56.048 0.025 0.000 1.491 329 H CB -0.106 29.669 29.762 0.023 0.000 1.567 329 H HN 0.188 nan 8.280 nan 0.000 0.508 330 P HA 0.005 nan 4.420 nan 0.000 0.264 330 P C -0.032 177.312 177.300 0.073 0.000 1.179 330 P CA 0.151 63.292 63.100 0.068 0.000 0.763 330 P CB 0.734 32.460 31.700 0.044 0.000 0.806 331 A N 2.867 125.725 122.820 0.063 0.000 2.322 331 A HA 0.556 4.878 4.320 0.002 0.000 0.269 331 A C 0.258 177.860 177.584 0.031 0.000 1.094 331 A CA -0.215 51.850 52.037 0.047 0.000 0.807 331 A CB 0.145 19.170 19.000 0.041 0.000 1.047 331 A HN 0.551 nan 8.150 nan 0.000 0.487 332 A N 1.691 124.521 122.820 0.016 0.000 2.437 332 A HA 0.490 4.811 4.320 0.002 0.000 0.303 332 A C 0.814 178.383 177.584 -0.025 0.000 1.324 332 A CA -0.380 51.657 52.037 0.000 0.000 0.983 332 A CB -0.287 18.711 19.000 -0.003 0.000 1.142 332 A HN 0.837 nan 8.150 nan 0.000 0.541 333 R N 2.344 122.834 120.500 -0.016 0.000 2.521 333 R HA 0.381 4.723 4.340 0.002 0.000 0.289 333 R C 0.941 177.222 176.300 -0.031 0.000 0.936 333 R CA 0.349 56.430 56.100 -0.031 0.000 1.089 333 R CB 0.629 30.933 30.300 0.007 0.000 1.348 333 R HN 1.236 nan 8.270 nan 0.000 0.536 334 G N 2.221 111.010 108.800 -0.019 0.000 2.725 334 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 334 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 334 G C -1.128 173.793 174.900 0.035 0.000 1.357 334 G CA -0.100 44.992 45.100 -0.013 0.000 0.866 334 G HN 0.352 nan 8.290 nan 0.000 0.548 335 D N -2.691 117.737 120.400 0.046 0.000 2.781 335 D HA 0.620 5.262 4.640 0.002 0.000 0.295 335 D C 0.960 177.330 176.300 0.117 0.000 1.143 335 D CA -0.334 53.730 54.000 0.106 0.000 1.076 335 D CB 0.048 40.912 40.800 0.106 0.000 1.444 335 D HN 0.601 nan 8.370 nan 0.000 0.567 336 F N 0.756 120.717 119.950 0.018 0.000 2.161 336 F HA -0.135 4.393 4.527 0.002 0.000 0.300 336 F C 1.467 177.248 175.800 -0.032 0.000 1.089 336 F CA 1.744 59.711 58.000 -0.055 0.000 1.282 336 F CB -0.218 38.771 39.000 -0.018 0.000 1.010 336 F HN 0.206 nan 8.300 nan 0.000 0.485 337 D N 0.229 120.589 120.400 -0.068 0.000 2.149 337 D HA -0.179 4.462 4.640 0.002 0.000 0.198 337 D C 2.294 178.474 176.300 -0.199 0.000 0.990 337 D CA 1.233 55.139 54.000 -0.156 0.000 0.839 337 D CB -0.529 40.257 40.800 -0.023 0.000 0.948 337 D HN 0.328 nan 8.370 nan 0.000 0.460 338 L N 0.039 121.184 121.223 -0.130 0.000 2.093 338 L HA -0.166 4.176 4.340 0.002 0.000 0.208 338 L C 2.161 178.922 176.870 -0.182 0.000 1.085 338 L CA 1.452 56.218 54.840 -0.122 0.000 0.755 338 L CB -0.896 41.118 42.059 -0.074 0.000 0.904 338 L HN -0.002 nan 8.230 nan 0.000 0.435 339 Y N -0.710 119.366 120.300 -0.372 0.000 2.145 339 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 339 Y C 2.357 177.973 175.900 -0.473 0.000 1.145 339 Y CA 2.012 59.841 58.100 -0.451 0.000 1.148 339 Y CB -0.125 37.917 38.460 -0.697 0.000 0.981 339 Y HN 0.155 nan 8.280 nan 0.000 0.507 340 M N 0.290 119.538 119.600 -0.587 0.000 2.296 340 M HA -0.151 4.331 4.480 0.002 0.000 0.265 340 M C 2.146 178.248 176.300 -0.331 0.000 1.064 340 M CA 1.398 56.392 55.300 -0.509 0.000 1.109 340 M CB -1.053 31.247 32.600 -0.501 0.000 1.396 340 M HN 0.261 nan 8.290 nan 0.000 0.430 341 K N -0.292 119.950 120.400 -0.263 0.000 2.057 341 K HA -0.151 4.171 4.320 0.002 0.000 0.207 341 K C 2.336 178.843 176.600 -0.155 0.000 1.049 341 K CA 1.728 57.921 56.287 -0.157 0.000 0.931 341 K CB 0.004 32.431 32.500 -0.121 0.000 0.714 341 K HN 0.200 nan 8.250 nan 0.000 0.440 342 S N 0.670 116.226 115.700 -0.239 0.000 2.345 342 S HA -0.193 4.279 4.470 0.002 0.000 0.220 342 S C 2.030 176.485 174.600 -0.242 0.000 1.031 342 S CA 1.536 59.598 58.200 -0.230 0.000 0.996 342 S CB -0.239 62.782 63.200 -0.300 0.000 0.882 342 S HN 0.438 nan 8.310 nan 0.000 0.445 343 M N 0.702 120.059 119.600 -0.405 0.000 2.080 343 M HA -0.084 4.397 4.480 0.002 0.000 0.260 343 M C 1.920 178.082 176.300 -0.229 0.000 1.068 343 M CA 1.637 56.714 55.300 -0.372 0.000 1.109 343 M CB -0.311 31.991 32.600 -0.496 0.000 1.342 343 M HN 0.394 nan 8.290 nan 0.000 0.405 344 L N -1.073 120.045 121.223 -0.174 0.000 2.046 344 L HA -0.274 4.068 4.340 0.002 0.000 0.208 344 L C 2.855 179.701 176.870 -0.042 0.000 1.077 344 L CA 1.416 56.210 54.840 -0.076 0.000 0.747 344 L CB -1.291 40.749 42.059 -0.031 0.000 0.896 344 L HN 0.518 nan 8.230 nan 0.000 0.432 345 H N -0.011 118.996 119.070 -0.106 0.000 2.357 345 H HA -0.106 4.451 4.556 0.002 0.000 0.301 345 H C 2.162 177.440 175.328 -0.083 0.000 1.082 345 H CA 1.812 57.813 56.048 -0.080 0.000 1.342 345 H CB 0.272 29.985 29.762 -0.081 0.000 1.389 345 H HN 0.116 nan 8.280 nan 0.000 0.511 346 V N 1.381 121.294 119.914 -0.002 0.000 2.427 346 V HA -0.225 3.897 4.120 0.002 0.000 0.248 346 V C 3.029 179.050 176.094 -0.122 0.000 1.051 346 V CA 1.211 63.481 62.300 -0.050 0.000 1.048 346 V CB -0.584 31.198 31.823 -0.069 0.000 0.666 346 V HN 0.306 nan 8.190 nan 0.000 0.456 347 L N -0.085 121.058 121.223 -0.133 0.000 2.083 347 L HA -0.216 4.126 4.340 0.002 0.000 0.209 347 L C 2.607 179.433 176.870 -0.073 0.000 1.083 347 L CA 1.886 56.655 54.840 -0.118 0.000 0.752 347 L CB -0.520 41.451 42.059 -0.147 0.000 0.899 347 L HN 0.325 nan 8.230 nan 0.000 0.433 348 K N -0.201 120.131 120.400 -0.114 0.000 2.097 348 K HA -0.144 4.178 4.320 0.002 0.000 0.205 348 K C 1.871 178.377 176.600 -0.156 0.000 1.050 348 K CA 1.384 57.594 56.287 -0.130 0.000 0.938 348 K CB 0.158 32.535 32.500 -0.206 0.000 0.718 348 K HN 0.121 nan 8.250 nan 0.000 0.442 349 V N 0.427 120.211 119.914 -0.215 0.000 2.379 349 V HA -0.037 4.085 4.120 0.002 0.000 0.243 349 V C 2.181 178.222 176.094 -0.089 0.000 1.035 349 V CA 1.737 63.943 62.300 -0.157 0.000 1.035 349 V CB -0.001 31.721 31.823 -0.167 0.000 0.673 349 V HN 0.431 nan 8.190 nan 0.000 0.457 350 A N -0.932 121.838 122.820 -0.083 0.000 2.147 350 A HA 0.530 4.851 4.320 0.002 0.000 0.211 350 A C 1.320 178.874 177.584 -0.050 0.000 1.160 350 A CA 0.939 52.940 52.037 -0.060 0.000 0.781 350 A CB -0.354 18.609 19.000 -0.062 0.000 0.842 350 A HN 1.178 nan 8.150 nan 0.000 0.475 351 G N -0.616 108.155 108.800 -0.049 0.000 2.730 351 G HA2 -0.123 3.838 3.960 0.002 0.000 0.686 351 G HA3 -0.123 3.838 3.960 0.002 0.000 0.686 351 G C -1.437 173.440 174.900 -0.038 0.000 1.343 351 G CA -0.233 44.853 45.100 -0.023 0.000 0.826 351 G HN 0.132 nan 8.290 nan 0.000 0.582 352 P HA -0.034 nan 4.420 nan 0.000 0.228 352 P C 1.047 178.316 177.300 -0.052 0.000 1.151 352 P CA 1.225 64.291 63.100 -0.056 0.000 0.770 352 P CB 0.078 31.791 31.700 0.022 0.000 0.786 353 K N -0.796 119.588 120.400 -0.027 0.000 2.367 353 K HA 0.187 4.508 4.320 0.002 0.000 0.194 353 K C 1.661 178.244 176.600 -0.028 0.000 1.027 353 K CA 0.496 56.772 56.287 -0.018 0.000 1.075 353 K CB 0.219 32.718 32.500 -0.001 0.000 0.845 353 K HN 0.103 nan 8.250 nan 0.000 0.529 354 G N 1.161 109.934 108.800 -0.045 0.000 3.899 354 G HA2 0.262 4.223 3.960 0.002 0.000 0.293 354 G HA3 0.262 4.223 3.960 0.002 0.000 0.293 354 G C -0.391 174.466 174.900 -0.071 0.000 1.054 354 G CA -0.107 44.964 45.100 -0.049 0.000 0.846 354 G HN -0.069 nan 8.290 nan 0.000 0.525 355 V N 0.257 120.117 119.914 -0.091 0.000 2.789 355 V HA 0.662 4.783 4.120 0.002 0.000 0.311 355 V C 0.051 176.070 176.094 -0.125 0.000 1.073 355 V CA -0.812 61.413 62.300 -0.125 0.000 0.921 355 V CB 1.454 33.170 31.823 -0.179 0.000 1.009 355 V HN 0.508 nan 8.190 nan 0.000 0.426 356 c N 1.824 120.351 118.600 -0.121 0.000 3.311 356 c HA 0.896 5.467 4.570 0.002 0.000 0.366 356 c C -0.689 173.336 174.090 -0.107 0.000 1.694 356 c CA -0.861 55.409 56.329 -0.098 0.000 1.244 356 c CB 1.395 43.893 42.510 -0.020 0.000 2.038 356 c HN 0.560 nan 8.230 nan 0.000 0.436 357 V N 1.057 120.948 119.914 -0.038 0.000 2.409 357 V HA 0.777 4.898 4.120 0.002 0.000 0.291 357 V C 0.415 176.598 176.094 0.149 0.000 1.020 357 V CA 0.442 62.759 62.300 0.028 0.000 0.848 357 V CB 1.132 32.920 31.823 -0.059 0.000 0.990 357 V HN 1.420 nan 8.190 nan 0.000 0.430 358 G N 2.628 111.511 108.800 0.138 0.000 3.582 358 G HA2 0.501 4.463 3.960 0.002 0.000 0.302 358 G HA3 0.501 4.463 3.960 0.002 0.000 0.302 358 G C 0.498 175.429 174.900 0.050 0.000 1.418 358 G CA 0.395 45.570 45.100 0.126 0.000 0.718 358 G HN 0.936 nan 8.290 nan 0.000 0.479 359 A N 1.056 123.802 122.820 -0.122 0.000 2.172 359 A HA 0.303 4.624 4.320 0.002 0.000 0.216 359 A C 1.393 178.655 177.584 -0.537 0.000 1.154 359 A CA 1.178 52.951 52.037 -0.441 0.000 0.701 359 A CB -0.100 18.226 19.000 -1.123 0.000 0.789 359 A HN 0.797 nan 8.150 nan 0.000 0.465 360 D N -3.122 117.081 120.400 -0.329 0.000 2.914 360 D HA -0.123 4.518 4.640 0.002 0.000 0.226 360 D C -0.694 175.523 176.300 -0.137 0.000 1.112 360 D CA 0.488 54.402 54.000 -0.144 0.000 0.778 360 D CB -2.017 38.744 40.800 -0.066 0.000 1.095 360 D HN 0.622 nan 8.370 nan 0.000 0.436 361 W N 0.778 122.075 121.300 -0.005 0.000 2.264 361 W HA 0.183 4.845 4.660 0.002 0.000 0.331 361 W C 1.539 178.014 176.519 -0.073 0.000 1.364 361 W CA -0.012 57.304 57.345 -0.047 0.000 1.253 361 W CB 0.405 29.829 29.460 -0.059 0.000 1.215 361 W HN 0.064 nan 8.180 nan 0.000 0.561 362 D N 1.238 121.774 120.400 0.226 0.000 3.046 362 D HA -0.166 4.475 4.640 0.002 0.000 0.210 362 D C 0.992 177.263 176.300 -0.048 0.000 1.124 362 D CA 1.720 55.758 54.000 0.064 0.000 0.986 362 D CB -1.443 39.306 40.800 -0.085 0.000 1.118 362 D HN 0.716 nan 8.370 nan 0.000 0.416 363 G N -1.044 107.748 108.800 -0.014 0.000 3.596 363 G HA2 0.469 4.431 3.960 0.002 0.000 0.274 363 G HA3 0.469 4.431 3.960 0.002 0.000 0.274 363 G C 1.095 175.979 174.900 -0.026 0.000 1.007 363 G CA 0.686 45.752 45.100 -0.057 0.000 0.825 363 G HN 0.782 nan 8.290 nan 0.000 0.508 364 G N -1.044 107.753 108.800 -0.005 0.000 2.192 364 G HA2 0.051 4.012 3.960 0.002 0.000 0.193 364 G HA3 0.051 4.012 3.960 0.002 0.000 0.193 364 G C 0.776 175.650 174.900 -0.043 0.000 0.999 364 G CA 0.073 45.159 45.100 -0.023 0.000 0.659 364 G HN 0.986 nan 8.290 nan 0.000 0.503 365 G N -0.469 108.302 108.800 -0.050 0.000 2.651 365 G HA2 0.762 4.724 3.960 0.002 0.000 0.260 365 G HA3 0.762 4.724 3.960 0.002 0.000 0.260 365 G C 0.654 175.536 174.900 -0.030 0.000 1.216 365 G CA 0.698 45.714 45.100 -0.140 0.000 0.913 365 G HN 1.929 nan 8.290 nan 0.000 0.535 366 G N -1.316 107.450 108.800 -0.057 0.000 2.627 366 G HA2 0.403 4.364 3.960 0.002 0.000 0.680 366 G HA3 0.403 4.364 3.960 0.002 0.000 0.680 366 G C -0.730 174.261 174.900 0.151 0.000 1.341 366 G CA -0.273 44.914 45.100 0.144 0.000 0.835 366 G HN 0.819 nan 8.290 nan 0.000 0.643 367 M N 0.646 120.396 119.600 0.250 0.000 2.755 367 M HA 0.444 4.926 4.480 0.002 0.000 0.273 367 M C -1.072 175.357 176.300 0.216 0.000 1.278 367 M CA -1.164 54.258 55.300 0.202 0.000 0.819 367 M CB 1.545 34.272 32.600 0.212 0.000 1.694 367 M HN 0.413 nan 8.290 nan 0.000 0.460 368 D N 1.363 121.859 120.400 0.160 0.000 2.450 368 D HA 0.290 4.932 4.640 0.002 0.000 0.247 368 D C 1.109 177.526 176.300 0.196 0.000 1.162 368 D CA 1.556 55.642 54.000 0.143 0.000 0.879 368 D CB 0.796 41.658 40.800 0.102 0.000 1.163 368 D HN 0.918 nan 8.370 nan 0.000 0.472 369 G N 1.956 110.858 108.800 0.170 0.000 2.148 369 G HA2 -0.303 3.658 3.960 0.002 0.000 0.254 369 G HA3 -0.303 3.658 3.960 0.002 0.000 0.254 369 G C 0.218 175.284 174.900 0.278 0.000 0.981 369 G CA -0.044 45.156 45.100 0.166 0.000 0.670 369 G HN 0.468 nan 8.290 nan 0.000 0.528 370 F N 0.721 120.737 119.950 0.109 0.000 2.599 370 F HA 0.414 4.943 4.527 0.002 0.000 0.367 370 F C 0.963 176.908 175.800 0.241 0.000 1.517 370 F CA -0.814 57.291 58.000 0.175 0.000 1.090 370 F CB 0.278 39.422 39.000 0.239 0.000 1.758 370 F HN -0.012 nan 8.300 nan 0.000 0.550 371 E N 0.617 120.879 120.200 0.103 0.000 2.107 371 E HA 0.002 4.353 4.350 0.002 0.000 0.191 371 E C 0.335 176.905 176.600 -0.050 0.000 0.982 371 E CA 1.338 57.773 56.400 0.058 0.000 0.809 371 E CB 0.165 29.872 29.700 0.010 0.000 0.756 371 E HN 0.692 nan 8.360 nan 0.000 0.459 372 D N -2.003 118.169 120.400 -0.380 0.000 2.946 372 D HA 0.034 4.675 4.640 0.002 0.000 0.337 372 D C 1.004 176.551 176.300 -1.255 0.000 1.332 372 D CA -0.574 52.882 54.000 -0.906 0.000 0.935 372 D CB -0.230 40.276 40.800 -0.490 0.000 1.440 372 D HN -0.039 nan 8.370 nan 0.000 0.540 373 I N -1.962 117.854 120.570 -1.258 0.000 2.916 373 I HA -0.069 4.102 4.170 0.002 0.000 0.267 373 I C 1.472 177.347 176.117 -0.404 0.000 1.263 373 I CA 1.483 62.273 61.300 -0.850 0.000 1.471 373 I CB -0.945 36.667 38.000 -0.646 0.000 1.089 373 I HN 0.479 nan 8.210 nan 0.000 0.468 374 T N -2.373 111.977 114.554 -0.340 0.000 3.007 374 T HA -0.091 4.261 4.350 0.002 0.000 0.270 374 T C 1.272 175.875 174.700 -0.160 0.000 1.107 374 T CA 1.094 63.079 62.100 -0.192 0.000 1.118 374 T CB -0.461 68.323 68.868 -0.140 0.000 0.889 374 T HN 0.400 nan 8.240 nan 0.000 0.506 375 D N 0.754 121.044 120.400 -0.184 0.000 2.340 375 D HA 0.224 4.866 4.640 0.002 0.000 0.220 375 D C 1.893 178.219 176.300 0.044 0.000 1.039 375 D CA 0.025 53.977 54.000 -0.080 0.000 0.866 375 D CB 0.047 40.844 40.800 -0.005 0.000 0.913 375 D HN 0.405 nan 8.370 nan 0.000 0.523 376 L N 0.863 122.109 121.223 0.038 0.000 2.127 376 L HA -0.138 4.203 4.340 0.002 0.000 0.211 376 L C -0.505 176.361 176.870 -0.007 0.000 1.089 376 L CA 1.303 56.288 54.840 0.240 0.000 0.757 376 L CB -1.605 40.599 42.059 0.241 0.000 0.899 376 L HN -0.004 nan 8.230 nan 0.000 0.434 377 P HA -0.181 nan 4.420 nan 0.000 0.219 377 P C 1.199 178.466 177.300 -0.055 0.000 1.146 377 P CA 1.274 64.048 63.100 -0.543 0.000 0.808 377 P CB -0.000 31.493 31.700 -0.345 0.000 0.779 378 K N -0.825 119.551 120.400 -0.040 0.000 2.209 378 K HA -0.076 4.246 4.320 0.002 0.000 0.204 378 K C 1.944 178.720 176.600 0.295 0.000 1.048 378 K CA 1.021 57.268 56.287 -0.068 0.000 0.940 378 K CB -0.489 31.626 32.500 -0.642 0.000 0.729 378 K HN 0.212 nan 8.250 nan 0.000 0.451 379 I N 0.847 121.707 120.570 0.483 0.000 2.202 379 I HA -0.252 3.919 4.170 0.002 0.000 0.242 379 I C 2.040 178.412 176.117 0.425 0.000 1.091 379 I CA 1.274 62.919 61.300 0.576 0.000 1.368 379 I CB -0.468 37.870 38.000 0.563 0.000 1.058 379 I HN 0.157 nan 8.210 nan 0.000 0.410 380 T N 0.828 115.695 114.554 0.520 0.000 2.788 380 T HA -0.131 4.220 4.350 0.002 0.000 0.268 380 T C 2.052 176.953 174.700 0.336 0.000 1.044 380 T CA 1.362 63.756 62.100 0.489 0.000 1.139 380 T CB -0.287 68.990 68.868 0.683 0.000 0.867 380 T HN 0.464 nan 8.240 nan 0.000 0.454 381 A N 1.862 124.857 122.820 0.292 0.000 1.877 381 A HA -0.096 4.226 4.320 0.002 0.000 0.216 381 A C 2.281 179.998 177.584 0.222 0.000 1.186 381 A CA 1.878 54.052 52.037 0.229 0.000 0.620 381 A CB -0.545 18.560 19.000 0.174 0.000 0.822 381 A HN 0.312 nan 8.150 nan 0.000 0.443 382 R N 0.058 120.713 120.500 0.258 0.000 2.096 382 R HA 0.002 4.343 4.340 0.002 0.000 0.235 382 R C 1.874 178.288 176.300 0.190 0.000 1.127 382 R CA 1.482 57.717 56.100 0.224 0.000 0.968 382 R CB -0.843 29.610 30.300 0.255 0.000 0.861 382 R HN 0.537 nan 8.270 nan 0.000 0.440 383 L N 0.193 121.530 121.223 0.191 0.000 2.046 383 L HA -0.191 4.150 4.340 0.002 0.000 0.208 383 L C 2.334 179.367 176.870 0.271 0.000 1.077 383 L CA 1.347 56.310 54.840 0.206 0.000 0.747 383 L CB -0.459 41.646 42.059 0.077 0.000 0.896 383 L HN 0.127 nan 8.230 nan 0.000 0.432 384 K N 0.266 120.798 120.400 0.220 0.000 2.001 384 K HA -0.083 4.238 4.320 0.002 0.000 0.208 384 K C 2.160 178.848 176.600 0.147 0.000 1.048 384 K CA 1.485 57.888 56.287 0.195 0.000 0.932 384 K CB -0.524 32.096 32.500 0.200 0.000 0.715 384 K HN 0.244 nan 8.250 nan 0.000 0.437 385 A N 1.680 124.585 122.820 0.142 0.000 2.076 385 A HA -0.161 4.160 4.320 0.002 0.000 0.220 385 A C 1.683 179.316 177.584 0.082 0.000 1.160 385 A CA 1.447 53.548 52.037 0.106 0.000 0.653 385 A CB -0.175 18.893 19.000 0.113 0.000 0.801 385 A HN 0.229 nan 8.150 nan 0.000 0.455 386 E N -1.754 118.510 120.200 0.106 0.000 2.474 386 E HA 0.201 4.552 4.350 0.002 0.000 0.194 386 E C 1.214 177.770 176.600 -0.074 0.000 1.041 386 E CA 0.704 57.138 56.400 0.058 0.000 0.874 386 E CB 0.137 29.937 29.700 0.167 0.000 0.914 386 E HN 0.793 nan 8.360 nan 0.000 0.498 387 G N 0.943 109.721 108.800 -0.036 0.000 2.159 387 G HA2 -0.259 3.702 3.960 0.002 0.000 0.227 387 G HA3 -0.259 3.702 3.960 0.002 0.000 0.227 387 G C -0.216 174.580 174.900 -0.173 0.000 0.986 387 G CA -0.287 44.744 45.100 -0.115 0.000 0.651 387 G HN 0.173 nan 8.290 nan 0.000 0.523 388 Y N 2.473 122.791 120.300 0.030 0.000 2.359 388 Y HA 0.476 5.028 4.550 0.002 0.000 0.330 388 Y C 1.522 177.453 175.900 0.052 0.000 1.143 388 Y CA 0.166 58.281 58.100 0.025 0.000 1.318 388 Y CB 1.020 39.480 38.460 0.001 0.000 1.234 388 Y HN 0.392 nan 8.280 nan 0.000 0.522 389 S N 0.808 116.627 115.700 0.199 0.000 2.606 389 S HA 0.024 4.496 4.470 0.002 0.000 0.257 389 S C 0.632 175.356 174.600 0.207 0.000 1.327 389 S CA -0.520 57.782 58.200 0.170 0.000 0.984 389 S CB 0.717 63.997 63.200 0.133 0.000 0.941 389 S HN 0.665 nan 8.310 nan 0.000 0.576 390 D N 0.953 121.503 120.400 0.250 0.000 2.144 390 D HA 0.010 4.651 4.640 0.002 0.000 0.200 390 D C 2.233 178.723 176.300 0.318 0.000 0.978 390 D CA 1.521 55.763 54.000 0.403 0.000 0.833 390 D CB -0.930 40.135 40.800 0.440 0.000 0.961 390 D HN 0.662 nan 8.370 nan 0.000 0.470 391 A N 1.562 124.512 122.820 0.217 0.000 1.883 391 A HA -0.217 4.104 4.320 0.002 0.000 0.217 391 A C 1.835 179.491 177.584 0.120 0.000 1.186 391 A CA 1.874 54.010 52.037 0.166 0.000 0.624 391 A CB -0.457 18.618 19.000 0.125 0.000 0.822 391 A HN 0.038 nan 8.150 nan 0.000 0.444 392 D N -0.078 120.385 120.400 0.106 0.000 2.144 392 D HA -0.094 4.547 4.640 0.002 0.000 0.200 392 D C 1.874 178.146 176.300 -0.047 0.000 0.978 392 D CA 1.092 55.124 54.000 0.054 0.000 0.833 392 D CB -0.372 40.511 40.800 0.140 0.000 0.961 392 D HN 0.539 nan 8.370 nan 0.000 0.470 393 I N 0.685 121.205 120.570 -0.082 0.000 2.226 393 I HA -0.243 3.929 4.170 0.002 0.000 0.245 393 I C 2.388 178.353 176.117 -0.254 0.000 1.100 393 I CA 0.961 62.093 61.300 -0.280 0.000 1.374 393 I CB -0.114 37.559 38.000 -0.545 0.000 1.057 393 I HN -0.071 nan 8.210 nan 0.000 0.413 394 E N 1.552 121.691 120.200 -0.101 0.000 2.077 394 E HA -0.197 4.154 4.350 0.002 0.000 0.193 394 E C 2.116 178.804 176.600 0.146 0.000 0.989 394 E CA 1.642 58.137 56.400 0.158 0.000 0.800 394 E CB -0.117 29.775 29.700 0.320 0.000 0.746 394 E HN 0.409 nan 8.360 nan 0.000 0.452 395 A N 0.519 123.385 122.820 0.077 0.000 1.902 395 A HA -0.130 4.191 4.320 0.002 0.000 0.217 395 A C 2.337 179.937 177.584 0.026 0.000 1.181 395 A CA 1.556 53.628 52.037 0.058 0.000 0.623 395 A CB -0.698 18.319 19.000 0.028 0.000 0.818 395 A HN 0.365 nan 8.150 nan 0.000 0.443 396 I N -2.824 117.711 120.570 -0.057 0.000 2.315 396 I HA -0.265 3.906 4.170 0.002 0.000 0.248 396 I C 2.361 178.415 176.117 -0.105 0.000 1.117 396 I CA 1.166 62.373 61.300 -0.154 0.000 1.404 396 I CB -0.267 37.538 38.000 -0.324 0.000 1.071 396 I HN 0.536 nan 8.210 nan 0.000 0.419 397 W N 0.345 121.651 121.300 0.010 0.000 2.584 397 W HA -0.134 4.527 4.660 0.002 0.000 0.264 397 W C 2.350 178.964 176.519 0.158 0.000 1.264 397 W CA 0.944 58.344 57.345 0.091 0.000 1.306 397 W CB 0.341 29.843 29.460 0.071 0.000 1.110 397 W HN 0.295 nan 8.180 nan 0.000 0.606 398 S N -4.347 111.574 115.700 0.368 0.000 2.323 398 S HA 0.069 4.540 4.470 0.002 0.000 0.233 398 S C 1.602 176.329 174.600 0.212 0.000 0.898 398 S CA 0.282 58.678 58.200 0.325 0.000 1.321 398 S CB -0.984 62.439 63.200 0.371 0.000 0.921 398 S HN 0.101 nan 8.310 nan 0.000 0.398 399 G N 3.239 112.146 108.800 0.178 0.000 2.513 399 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 399 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 399 G C 1.352 176.307 174.900 0.091 0.000 1.160 399 G CA 1.603 46.778 45.100 0.125 0.000 0.767 399 G HN 0.545 nan 8.290 nan 0.000 0.571 400 N N 0.327 119.071 118.700 0.073 0.000 2.142 400 N HA -0.092 4.649 4.740 0.002 0.000 0.186 400 N C 2.368 177.904 175.510 0.043 0.000 1.023 400 N CA 1.281 54.356 53.050 0.042 0.000 0.852 400 N CB -0.643 37.851 38.487 0.012 0.000 0.998 400 N HN 0.229 nan 8.380 nan 0.000 0.424 401 V N 2.097 122.050 119.914 0.065 0.000 2.295 401 V HA -0.158 3.963 4.120 0.002 0.000 0.246 401 V C 2.438 178.566 176.094 0.057 0.000 1.049 401 V CA 1.194 63.525 62.300 0.052 0.000 1.024 401 V CB -0.574 31.314 31.823 0.108 0.000 0.648 401 V HN 0.231 nan 8.190 nan 0.000 0.447 402 L N -0.245 121.033 121.223 0.091 0.000 2.131 402 L HA -0.192 4.150 4.340 0.002 0.000 0.210 402 L C 2.706 179.615 176.870 0.065 0.000 1.092 402 L CA 1.794 56.682 54.840 0.079 0.000 0.759 402 L CB -0.643 41.474 42.059 0.096 0.000 0.903 402 L HN 0.322 nan 8.230 nan 0.000 0.435 403 R N 0.948 121.483 120.500 0.059 0.000 2.075 403 R HA -0.139 4.203 4.340 0.002 0.000 0.232 403 R C 2.265 178.591 176.300 0.042 0.000 1.126 403 R CA 1.327 57.458 56.100 0.050 0.000 0.963 403 R CB -0.165 30.162 30.300 0.044 0.000 0.858 403 R HN 0.290 nan 8.270 nan 0.000 0.435 404 I N 0.389 120.978 120.570 0.031 0.000 2.252 404 I HA -0.240 3.931 4.170 0.002 0.000 0.245 404 I C 2.245 178.382 176.117 0.034 0.000 1.102 404 I CA 0.905 62.217 61.300 0.020 0.000 1.385 404 I CB -0.151 37.846 38.000 -0.005 0.000 1.064 404 I HN 0.040 nan 8.210 nan 0.000 0.414 405 V N 0.906 120.842 119.914 0.038 0.000 2.295 405 V HA -0.306 3.815 4.120 0.002 0.000 0.246 405 V C 2.123 178.270 176.094 0.089 0.000 1.049 405 V CA 2.042 64.381 62.300 0.064 0.000 1.024 405 V CB -0.680 31.171 31.823 0.047 0.000 0.648 405 V HN 0.406 nan 8.190 nan 0.000 0.447 406 D N 0.500 120.949 120.400 0.081 0.000 2.104 406 D HA -0.169 4.473 4.640 0.002 0.000 0.194 406 D C 2.239 178.587 176.300 0.081 0.000 0.994 406 D CA 1.812 55.862 54.000 0.083 0.000 0.830 406 D CB -0.425 40.417 40.800 0.070 0.000 0.959 406 D HN 0.451 nan 8.370 nan 0.000 0.452 407 A N 1.114 123.977 122.820 0.071 0.000 1.902 407 A HA -0.075 4.246 4.320 0.002 0.000 0.217 407 A C 2.338 179.982 177.584 0.100 0.000 1.181 407 A CA 2.427 54.508 52.037 0.074 0.000 0.623 407 A CB -0.744 18.287 19.000 0.051 0.000 0.818 407 A HN 0.251 nan 8.150 nan 0.000 0.443 408 A N -0.662 122.214 122.820 0.093 0.000 1.877 408 A HA -0.221 4.101 4.320 0.002 0.000 0.216 408 A C 2.115 179.788 177.584 0.148 0.000 1.186 408 A CA 1.661 53.767 52.037 0.114 0.000 0.620 408 A CB -0.607 18.449 19.000 0.093 0.000 0.822 408 A HN 0.651 nan 8.150 nan 0.000 0.443 409 Q N -0.817 119.063 119.800 0.133 0.000 2.297 409 Q HA 0.023 4.364 4.340 0.002 0.000 0.204 409 Q C 2.297 178.349 176.000 0.088 0.000 0.962 409 Q CA 0.907 56.785 55.803 0.126 0.000 0.879 409 Q CB -0.286 28.538 28.738 0.144 0.000 0.947 409 Q HN 0.694 nan 8.270 nan 0.000 0.462 410 A N 0.336 123.211 122.820 0.092 0.000 1.897 410 A HA -0.197 4.124 4.320 0.002 0.000 0.215 410 A C 1.873 179.487 177.584 0.050 0.000 1.181 410 A CA 1.050 53.126 52.037 0.066 0.000 0.620 410 A CB -0.710 18.334 19.000 0.074 0.000 0.821 410 A HN 0.475 nan 8.150 nan 0.000 0.443 411 Y N 0.866 121.170 120.300 0.007 0.000 2.145 411 Y HA -0.096 4.455 4.550 0.002 0.000 0.286 411 Y C 2.613 178.503 175.900 -0.017 0.000 1.145 411 Y CA 1.227 59.322 58.100 -0.008 0.000 1.148 411 Y CB -0.660 37.791 38.460 -0.015 0.000 0.981 411 Y HN 0.301 nan 8.280 nan 0.000 0.507 412 A N 0.614 123.351 122.820 -0.139 0.000 1.892 412 A HA -0.280 4.042 4.320 0.002 0.000 0.218 412 A C 2.356 179.804 177.584 -0.226 0.000 1.188 412 A CA 2.185 54.100 52.037 -0.204 0.000 0.631 412 A CB -0.887 18.083 19.000 -0.051 0.000 0.822 412 A HN 0.543 nan 8.150 nan 0.000 0.447 413 K N 0.209 120.532 120.400 -0.129 0.000 2.097 413 K HA -0.151 4.170 4.320 0.002 0.000 0.206 413 K C 2.205 178.721 176.600 -0.141 0.000 1.049 413 K CA 1.672 57.901 56.287 -0.097 0.000 0.933 413 K CB -0.210 32.268 32.500 -0.037 0.000 0.717 413 K HN 0.621 nan 8.250 nan 0.000 0.442 414 S N 0.058 115.640 115.700 -0.196 0.000 2.469 414 S HA -0.066 4.405 4.470 0.002 0.000 0.238 414 S C 0.939 175.400 174.600 -0.233 0.000 0.998 414 S CA 0.594 58.679 58.200 -0.192 0.000 0.957 414 S CB -0.725 62.367 63.200 -0.180 0.000 0.764 414 S HN 0.199 nan 8.310 nan 0.000 0.514 415 V N 0.000 119.724 119.914 -0.317 0.000 2.409 415 V HA 0.000 4.121 4.120 0.002 0.000 0.244 415 V CA 0.000 62.148 62.300 -0.253 0.000 1.235 415 V CB 0.000 31.617 31.823 -0.343 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556