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 2p1i_1_D DATA FIRST_RESID 47 DATA SEQUENCE MYPEVWNFYK KAEASFWTAE EIDLSSDLKD FEKLNVNEKH FIKHVLAFFA DATA SEQUENCE ASXXXXXENL ASKFLREVEI IEAKKFYSFQ IAVENIHSET YSLLIDNYIK DATA SEQUENCE DEKERLNLFH AIENIPAIKN KALWAAKWIN DTNSFAERIV ANACVEGILF DATA SEQUENCE SGSFCAIFWF KKQNKLHGLT FSNELISRDE GLHTDFNcLI YSLLENKLPE DATA SEQUENCE NVVQNIVKEA VEVERSFICE SLPCDLIGMN SRLMSQYIEF VADRLLEcLG DATA SEQUENCE CSKVFHSKNP FNW 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.306 176.300 0.009 0.000 1.140 47 M CA 0.000 55.358 55.300 0.096 0.000 0.988 47 M CB 0.000 32.612 32.600 0.020 0.000 1.302 48 Y N 0.631 120.938 120.300 0.011 0.000 2.958 48 Y HA 0.422 4.970 4.550 -0.002 0.000 0.336 48 Y C -1.937 174.041 175.900 0.131 0.000 1.160 48 Y CA -2.124 56.014 58.100 0.063 0.000 1.292 48 Y CB -0.278 38.227 38.460 0.074 0.000 1.306 48 Y HN 0.449 nan 8.280 nan 0.000 0.547 49 P HA -0.189 nan 4.420 nan 0.000 0.222 49 P C 1.186 178.676 177.300 0.316 0.000 1.147 49 P CA 1.325 64.572 63.100 0.245 0.000 0.790 49 P CB 0.657 32.438 31.700 0.135 0.000 0.780 50 E N -0.160 120.209 120.200 0.283 0.000 2.170 50 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 50 E C 1.867 178.774 176.600 0.511 0.000 0.981 50 E CA 0.601 57.198 56.400 0.328 0.000 0.830 50 E CB 0.029 29.891 29.700 0.269 0.000 0.775 50 E HN 0.025 nan 8.360 nan 0.000 0.470 51 V N 0.929 121.114 119.914 0.451 0.000 2.515 51 V HA -0.213 3.906 4.120 -0.001 0.000 0.250 51 V C 2.024 178.488 176.094 0.618 0.000 1.058 51 V CA 1.290 63.874 62.300 0.473 0.000 1.064 51 V CB -0.732 31.272 31.823 0.302 0.000 0.675 51 V HN 0.500 nan 8.190 nan 0.000 0.461 52 W N 1.370 122.865 121.300 0.326 0.000 2.350 52 W HA -0.185 4.477 4.660 0.004 0.000 0.289 52 W C 2.209 178.921 176.519 0.321 0.000 1.215 52 W CA 1.634 59.158 57.345 0.298 0.000 1.236 52 W CB -0.123 29.460 29.460 0.206 0.000 1.130 52 W HN 0.394 nan 8.180 nan 0.000 0.541 53 N N -0.249 118.653 118.700 0.336 0.000 2.244 53 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 53 N C 1.414 176.928 175.510 0.006 0.000 1.016 53 N CA 1.354 54.453 53.050 0.082 0.000 0.866 53 N CB -0.625 37.870 38.487 0.012 0.000 0.980 53 N HN 0.082 nan 8.380 nan 0.000 0.430 54 F N 0.027 120.092 119.950 0.191 0.000 2.293 54 F HA -0.057 4.469 4.527 -0.001 0.000 0.297 54 F C 2.277 178.273 175.800 0.326 0.000 1.089 54 F CA 0.453 58.620 58.000 0.280 0.000 1.377 54 F CB -0.720 38.483 39.000 0.339 0.000 1.051 54 F HN 0.053 nan 8.300 nan 0.000 0.511 55 Y N 1.015 121.495 120.300 0.299 0.000 2.114 55 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 55 Y C 2.341 178.021 175.900 -0.367 0.000 1.143 55 Y CA 1.602 59.648 58.100 -0.089 0.000 1.135 55 Y CB -0.143 38.145 38.460 -0.287 0.000 0.980 55 Y HN -0.182 nan 8.280 nan 0.000 0.499 56 K N 0.407 120.510 120.400 -0.495 0.000 2.362 56 K HA -0.140 4.180 4.320 -0.001 0.000 0.200 56 K C 1.806 178.186 176.600 -0.367 0.000 1.046 56 K CA 1.109 57.060 56.287 -0.560 0.000 0.952 56 K CB -0.005 32.232 32.500 -0.438 0.000 0.753 56 K HN 0.172 nan 8.250 nan 0.000 0.466 57 K N -0.423 119.837 120.400 -0.233 0.000 2.242 57 K HA 0.184 4.504 4.320 -0.001 0.000 0.200 57 K C 1.674 178.222 176.600 -0.087 0.000 1.050 57 K CA 0.924 57.140 56.287 -0.119 0.000 0.981 57 K CB -0.098 32.361 32.500 -0.069 0.000 0.795 57 K HN 0.025 nan 8.250 nan 0.000 0.477 58 A N 1.096 123.836 122.820 -0.133 0.000 1.858 58 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 58 A C 2.143 179.540 177.584 -0.311 0.000 1.190 58 A CA 1.900 53.847 52.037 -0.149 0.000 0.617 58 A CB -0.770 18.046 19.000 -0.306 0.000 0.827 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 E N -0.549 119.144 120.200 -0.845 0.000 2.058 59 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 59 E C 1.962 178.403 176.600 -0.265 0.000 0.997 59 E CA 1.043 56.904 56.400 -0.899 0.000 0.801 59 E CB -0.216 28.853 29.700 -1.052 0.000 0.746 59 E HN 0.554 nan 8.360 nan 0.000 0.450 60 A N -0.183 122.498 122.820 -0.233 0.000 2.235 60 A HA 0.016 4.336 4.320 -0.001 0.000 0.208 60 A C 1.751 179.357 177.584 0.036 0.000 1.172 60 A CA 0.767 52.755 52.037 -0.080 0.000 0.786 60 A CB 0.085 19.023 19.000 -0.103 0.000 0.804 60 A HN 0.121 nan 8.150 nan 0.000 0.479 61 S N -1.436 114.321 115.700 0.095 0.000 2.730 61 S HA 0.305 4.774 4.470 -0.001 0.000 0.244 61 S C -0.009 174.807 174.600 0.360 0.000 1.022 61 S CA -0.725 57.584 58.200 0.181 0.000 1.014 61 S CB -0.481 62.804 63.200 0.141 0.000 0.963 61 S HN 0.445 nan 8.310 nan 0.000 0.540 62 F N 3.958 124.035 119.950 0.212 0.000 2.553 62 F HA 0.450 4.978 4.527 0.001 0.000 0.356 62 F C -0.142 175.843 175.800 0.308 0.000 1.142 62 F CA 0.295 58.455 58.000 0.267 0.000 1.322 62 F CB 0.462 39.611 39.000 0.249 0.000 1.126 62 F HN 0.355 nan 8.300 nan 0.000 0.599 63 W N 4.797 125.584 121.300 -0.855 0.000 3.275 63 W HA 0.487 5.147 4.660 -0.001 0.000 0.306 63 W C -2.086 173.933 176.519 -0.834 0.000 1.259 63 W CA -0.866 56.087 57.345 -0.653 0.000 1.194 63 W CB 0.675 29.951 29.460 -0.306 0.000 1.375 63 W HN 0.745 nan 8.180 nan 0.000 0.564 64 T N -0.264 114.101 114.554 -0.314 0.000 2.907 64 T HA 0.562 4.912 4.350 -0.001 0.000 0.290 64 T C 0.910 175.535 174.700 -0.125 0.000 1.066 64 T CA 0.349 62.206 62.100 -0.405 0.000 1.012 64 T CB 1.721 70.442 68.868 -0.246 0.000 1.184 64 T HN 0.789 nan 8.240 nan 0.000 0.522 65 A N 1.103 123.807 122.820 -0.193 0.000 2.125 65 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 65 A C 1.855 179.407 177.584 -0.054 0.000 1.156 65 A CA 1.199 53.182 52.037 -0.091 0.000 0.671 65 A CB -0.515 18.406 19.000 -0.131 0.000 0.794 65 A HN 0.824 nan 8.150 nan 0.000 0.459 66 E N 0.581 120.750 120.200 -0.051 0.000 2.268 66 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 66 E C 0.966 177.550 176.600 -0.026 0.000 0.995 66 E CA 0.956 57.334 56.400 -0.036 0.000 0.836 66 E CB -0.313 29.372 29.700 -0.024 0.000 0.763 66 E HN 0.820 nan 8.360 nan 0.000 0.491 67 E N 0.116 120.306 120.200 -0.017 0.000 2.445 67 E HA 0.034 4.383 4.350 -0.001 0.000 0.189 67 E C 1.063 177.601 176.600 -0.103 0.000 1.069 67 E CA -0.141 56.242 56.400 -0.029 0.000 0.871 67 E CB 0.303 29.996 29.700 -0.011 0.000 0.991 67 E HN 0.116 nan 8.360 nan 0.000 0.481 68 I N 0.262 120.766 120.570 -0.109 0.000 3.194 68 I HA -0.005 4.165 4.170 -0.001 0.000 0.271 68 I C -0.111 175.962 176.117 -0.072 0.000 1.150 68 I CA 0.254 61.461 61.300 -0.155 0.000 1.440 68 I CB -0.676 37.226 38.000 -0.163 0.000 1.276 68 I HN -0.049 nan 8.210 nan 0.000 0.457 69 D N 2.126 122.479 120.400 -0.079 0.000 3.478 69 D HA -0.186 4.453 4.640 -0.001 0.000 0.219 69 D C 0.796 177.015 176.300 -0.135 0.000 1.143 69 D CA 0.396 54.343 54.000 -0.088 0.000 1.047 69 D CB -0.779 39.989 40.800 -0.053 0.000 0.820 69 D HN 0.213 nan 8.370 nan 0.000 0.393 70 L N 0.968 122.058 121.223 -0.221 0.000 2.786 70 L HA -0.077 4.263 4.340 -0.001 0.000 0.250 70 L C 2.318 178.904 176.870 -0.473 0.000 1.151 70 L CA 0.730 55.303 54.840 -0.446 0.000 0.910 70 L CB -0.568 41.206 42.059 -0.475 0.000 1.082 70 L HN 0.411 nan 8.230 nan 0.000 0.433 71 S N -1.553 113.997 115.700 -0.250 0.000 2.419 71 S HA -0.169 4.301 4.470 -0.001 0.000 0.235 71 S C 1.829 176.344 174.600 -0.141 0.000 1.019 71 S CA 1.602 59.700 58.200 -0.170 0.000 0.982 71 S CB -0.084 63.057 63.200 -0.098 0.000 0.789 71 S HN 0.409 nan 8.310 nan 0.000 0.490 72 S N 0.759 116.384 115.700 -0.125 0.000 2.540 72 S HA 0.263 4.733 4.470 -0.001 0.000 0.218 72 S C -0.444 174.216 174.600 0.100 0.000 0.977 72 S CA -0.357 57.840 58.200 -0.005 0.000 0.918 72 S CB 0.218 63.432 63.200 0.023 0.000 0.806 72 S HN 0.530 nan 8.310 nan 0.000 0.496 73 D N 1.343 121.869 120.400 0.210 0.000 2.621 73 D HA 0.187 4.827 4.640 -0.001 0.000 0.274 73 D C -0.067 176.540 176.300 0.512 0.000 1.215 73 D CA -0.085 54.200 54.000 0.476 0.000 0.810 73 D CB 1.244 42.402 40.800 0.598 0.000 1.248 73 D HN 0.180 nan 8.370 nan 0.000 0.517 74 L N 0.071 121.448 121.223 0.256 0.000 2.664 74 L HA 0.217 4.556 4.340 -0.001 0.000 0.233 74 L C 1.630 178.648 176.870 0.248 0.000 1.113 74 L CA 0.793 55.801 54.840 0.280 0.000 0.896 74 L CB 0.238 42.334 42.059 0.063 0.000 1.163 74 L HN -0.151 nan 8.230 nan 0.000 0.497 75 K N -0.068 120.436 120.400 0.174 0.000 2.057 75 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 75 K C 1.354 178.039 176.600 0.143 0.000 1.049 75 K CA 1.753 58.119 56.287 0.133 0.000 0.931 75 K CB -0.391 32.164 32.500 0.092 0.000 0.714 75 K HN 0.301 nan 8.250 nan 0.000 0.440 76 D N 0.772 121.269 120.400 0.161 0.000 2.117 76 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 76 D C 1.696 178.056 176.300 0.099 0.000 0.987 76 D CA 0.878 54.941 54.000 0.105 0.000 0.829 76 D CB -0.397 40.441 40.800 0.063 0.000 0.961 76 D HN 0.078 nan 8.370 nan 0.000 0.460 77 F N 1.789 121.781 119.950 0.069 0.000 2.161 77 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 77 F C 2.024 177.857 175.800 0.055 0.000 1.089 77 F CA 1.373 59.407 58.000 0.056 0.000 1.282 77 F CB 0.217 39.337 39.000 0.201 0.000 1.010 77 F HN -0.113 nan 8.300 nan 0.000 0.485 78 E N -0.521 119.861 120.200 0.303 0.000 2.340 78 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 78 E C 2.027 178.687 176.600 0.099 0.000 0.996 78 E CA 0.133 56.662 56.400 0.216 0.000 0.869 78 E CB -0.123 29.707 29.700 0.217 0.000 0.835 78 E HN 0.429 nan 8.360 nan 0.000 0.493 79 K N 0.549 120.995 120.400 0.078 0.000 2.209 79 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 79 K C 1.065 177.671 176.600 0.011 0.000 1.048 79 K CA 0.233 56.544 56.287 0.039 0.000 0.940 79 K CB 0.001 32.523 32.500 0.037 0.000 0.729 79 K HN -0.057 nan 8.250 nan 0.000 0.451 80 L N 1.070 122.277 121.223 -0.028 0.000 2.371 80 L HA -0.108 4.231 4.340 -0.001 0.000 0.234 80 L C 0.561 177.414 176.870 -0.030 0.000 1.230 80 L CA 0.597 55.407 54.840 -0.050 0.000 0.825 80 L CB -0.009 41.945 42.059 -0.174 0.000 1.157 80 L HN 0.275 nan 8.230 nan 0.000 0.565 81 N N -2.216 116.476 118.700 -0.012 0.000 2.592 81 N HA 0.347 5.087 4.740 -0.001 0.000 0.292 81 N C 0.552 176.074 175.510 0.021 0.000 1.260 81 N CA -0.185 52.871 53.050 0.012 0.000 0.910 81 N CB 0.326 38.829 38.487 0.026 0.000 1.257 81 N HN 0.314 nan 8.380 nan 0.000 0.569 82 V N -1.880 118.065 119.914 0.052 0.000 2.295 82 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 82 V C 1.367 177.533 176.094 0.121 0.000 1.049 82 V CA 1.704 64.059 62.300 0.092 0.000 1.024 82 V CB -1.025 30.843 31.823 0.075 0.000 0.648 82 V HN 0.628 nan 8.190 nan 0.000 0.447 83 N N 0.712 119.468 118.700 0.094 0.000 2.223 83 N HA -0.157 4.582 4.740 -0.001 0.000 0.185 83 N C 1.868 177.474 175.510 0.161 0.000 1.016 83 N CA 2.008 55.126 53.050 0.114 0.000 0.863 83 N CB -0.213 38.314 38.487 0.067 0.000 0.983 83 N HN 0.718 nan 8.380 nan 0.000 0.429 84 E N 0.819 121.097 120.200 0.131 0.000 2.086 84 E HA -0.019 4.331 4.350 -0.001 0.000 0.190 84 E C 1.745 178.398 176.600 0.089 0.000 0.975 84 E CA 0.480 56.995 56.400 0.192 0.000 0.813 84 E CB 0.124 29.958 29.700 0.224 0.000 0.768 84 E HN 0.103 nan 8.360 nan 0.000 0.457 85 K N 0.310 120.666 120.400 -0.074 0.000 2.015 85 K HA -0.226 4.094 4.320 -0.001 0.000 0.220 85 K C 1.805 178.355 176.600 -0.083 0.000 1.055 85 K CA 1.842 57.984 56.287 -0.241 0.000 0.951 85 K CB -0.280 32.198 32.500 -0.037 0.000 0.725 85 K HN 0.168 nan 8.250 nan 0.000 0.449 86 H N -1.880 117.262 119.070 0.120 0.000 2.551 86 H HA 0.068 4.624 4.556 -0.001 0.000 0.266 86 H C 1.187 176.658 175.328 0.237 0.000 0.977 86 H CA 0.591 56.755 56.048 0.193 0.000 1.163 86 H CB 0.071 29.966 29.762 0.222 0.000 1.381 86 H HN 0.191 nan 8.280 nan 0.000 0.581 87 F N 0.594 120.635 119.950 0.152 0.000 2.060 87 F HA -0.134 4.393 4.527 -0.001 0.000 0.295 87 F C 1.857 177.719 175.800 0.103 0.000 1.120 87 F CA 1.273 59.349 58.000 0.126 0.000 1.205 87 F CB -0.522 38.548 39.000 0.117 0.000 0.986 87 F HN 0.013 nan 8.300 nan 0.000 0.470 88 I N 1.132 121.767 120.570 0.107 0.000 2.151 88 I HA -0.370 3.799 4.170 -0.001 0.000 0.243 88 I C 2.366 178.414 176.117 -0.116 0.000 1.080 88 I CA 1.894 63.157 61.300 -0.061 0.000 1.339 88 I CB -0.601 37.290 38.000 -0.181 0.000 1.039 88 I HN 0.125 nan 8.210 nan 0.000 0.409 89 K N -0.682 119.649 120.400 -0.114 0.000 2.147 89 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 89 K C 2.094 178.551 176.600 -0.238 0.000 1.049 89 K CA 1.115 57.293 56.287 -0.182 0.000 0.936 89 K CB -0.311 31.972 32.500 -0.363 0.000 0.722 89 K HN 0.496 nan 8.250 nan 0.000 0.446 90 H N -0.247 118.731 119.070 -0.155 0.000 2.436 90 H HA 0.006 4.562 4.556 -0.001 0.000 0.294 90 H C 2.206 177.399 175.328 -0.225 0.000 1.048 90 H CA 0.794 56.743 56.048 -0.164 0.000 1.353 90 H CB 0.223 29.900 29.762 -0.141 0.000 1.414 90 H HN -0.071 nan 8.280 nan 0.000 0.536 91 V N 1.216 120.962 119.914 -0.281 0.000 2.379 91 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 91 V C 2.623 178.648 176.094 -0.115 0.000 1.044 91 V CA 0.945 63.052 62.300 -0.321 0.000 1.036 91 V CB -0.393 31.139 31.823 -0.485 0.000 0.664 91 V HN 0.236 nan 8.190 nan 0.000 0.453 92 L N 0.111 121.358 121.223 0.040 0.000 2.079 92 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 92 L C 2.580 179.515 176.870 0.109 0.000 1.081 92 L CA 1.742 56.688 54.840 0.177 0.000 0.752 92 L CB -0.708 41.481 42.059 0.217 0.000 0.896 92 L HN 0.372 nan 8.230 nan 0.000 0.433 93 A N -1.124 121.715 122.820 0.032 0.000 2.067 93 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 93 A C 2.121 179.839 177.584 0.222 0.000 1.156 93 A CA 0.753 52.833 52.037 0.071 0.000 0.683 93 A CB -0.569 18.288 19.000 -0.238 0.000 0.808 93 A HN 0.408 nan 8.150 nan 0.000 0.455 94 F N -1.143 118.773 119.950 -0.056 0.000 2.234 94 F HA -0.013 4.513 4.527 -0.000 0.000 0.296 94 F C 1.732 177.517 175.800 -0.025 0.000 1.089 94 F CA 1.118 59.071 58.000 -0.079 0.000 1.343 94 F CB 0.000 38.863 39.000 -0.229 0.000 1.040 94 F HN 0.227 nan 8.300 nan 0.000 0.498 95 F N 0.731 120.586 119.950 -0.157 0.000 2.216 95 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 95 F C 1.857 177.416 175.800 -0.402 0.000 1.085 95 F CA 0.756 58.400 58.000 -0.592 0.000 1.326 95 F CB -1.015 37.243 39.000 -1.236 0.000 1.027 95 F HN -0.070 nan 8.300 nan 0.000 0.497 96 A N -0.724 122.095 122.820 -0.002 0.000 3.094 96 A HA 0.695 5.015 4.320 -0.001 0.000 0.288 96 A C 0.851 178.416 177.584 -0.031 0.000 1.519 96 A CA 0.585 52.638 52.037 0.028 0.000 1.227 96 A CB -0.800 18.291 19.000 0.152 0.000 1.175 96 A HN 0.284 nan 8.150 nan 0.000 0.568 97 A N 0.224 122.997 122.820 -0.079 0.000 1.626 97 A HA 0.400 4.720 4.320 -0.001 0.000 0.201 97 A C 1.092 178.623 177.584 -0.090 0.000 1.920 97 A CA 0.881 52.853 52.037 -0.108 0.000 1.499 97 A CB -0.547 18.375 19.000 -0.130 0.000 1.498 97 A HN 1.198 nan 8.150 nan 0.000 0.333 105 N N 2.916 121.627 118.700 0.018 0.000 2.392 105 N HA 0.349 5.089 4.740 -0.001 0.000 0.283 105 N C -0.262 175.244 175.510 -0.007 0.000 1.003 105 N CA -0.363 52.690 53.050 0.004 0.000 0.892 105 N CB 1.807 40.283 38.487 -0.020 0.000 1.193 105 N HN 0.325 nan 8.380 nan 0.000 0.487 106 L N 0.708 121.938 121.223 0.013 0.000 3.099 106 L HA 0.276 4.616 4.340 -0.001 0.000 0.165 106 L C 2.178 179.038 176.870 -0.016 0.000 1.151 106 L CA 0.493 55.341 54.840 0.013 0.000 0.878 106 L CB -1.697 40.466 42.059 0.174 0.000 1.615 106 L HN 0.511 nan 8.230 nan 0.000 0.545 107 A N -0.287 122.617 122.820 0.140 0.000 2.024 107 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 107 A C 2.456 180.038 177.584 -0.003 0.000 1.164 107 A CA 2.163 54.300 52.037 0.167 0.000 0.643 107 A CB -0.604 18.584 19.000 0.314 0.000 0.806 107 A HN 0.423 nan 8.150 nan 0.000 0.451 108 S N -0.751 114.942 115.700 -0.013 0.000 2.419 108 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 108 S C 1.940 176.477 174.600 -0.104 0.000 1.016 108 S CA 1.433 59.613 58.200 -0.033 0.000 0.974 108 S CB -0.254 62.929 63.200 -0.029 0.000 0.786 108 S HN 0.554 nan 8.310 nan 0.000 0.492 109 K N -0.136 120.134 120.400 -0.216 0.000 2.167 109 K HA 0.060 4.380 4.320 -0.001 0.000 0.203 109 K C 1.505 177.886 176.600 -0.366 0.000 1.052 109 K CA 0.830 56.929 56.287 -0.314 0.000 0.956 109 K CB -0.314 31.929 32.500 -0.428 0.000 0.735 109 K HN 0.515 nan 8.250 nan 0.000 0.451 110 F N 0.973 120.813 119.950 -0.183 0.000 2.335 110 F HA 0.011 4.538 4.527 -0.001 0.000 0.296 110 F C 2.253 177.897 175.800 -0.261 0.000 1.091 110 F CA 0.102 57.929 58.000 -0.288 0.000 1.399 110 F CB -0.342 38.247 39.000 -0.685 0.000 1.067 110 F HN -0.126 nan 8.300 nan 0.000 0.520 111 L N 0.217 121.407 121.223 -0.055 0.000 2.051 111 L HA -0.289 4.050 4.340 -0.001 0.000 0.214 111 L C 2.558 179.448 176.870 0.034 0.000 1.076 111 L CA 1.650 56.526 54.840 0.060 0.000 0.758 111 L CB -0.271 41.832 42.059 0.075 0.000 0.890 111 L HN 0.092 nan 8.230 nan 0.000 0.433 112 R N -0.963 119.526 120.500 -0.017 0.000 2.090 112 R HA -0.123 4.217 4.340 -0.001 0.000 0.228 112 R C 2.113 178.383 176.300 -0.050 0.000 1.110 112 R CA 1.242 57.323 56.100 -0.031 0.000 0.973 112 R CB -0.108 30.163 30.300 -0.048 0.000 0.869 112 R HN 0.435 nan 8.270 nan 0.000 0.440 113 E N 0.186 120.340 120.200 -0.075 0.000 2.005 113 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 113 E C 0.076 176.578 176.600 -0.162 0.000 0.987 113 E CA 0.667 56.975 56.400 -0.153 0.000 0.814 113 E CB 0.196 29.745 29.700 -0.253 0.000 0.772 113 E HN -0.051 nan 8.360 nan 0.000 0.453 114 V N 3.712 123.563 119.914 -0.105 0.000 2.416 114 V HA -0.064 4.056 4.120 -0.001 0.000 0.260 114 V C 0.311 176.395 176.094 -0.017 0.000 1.018 114 V CA 0.661 62.930 62.300 -0.051 0.000 1.120 114 V CB -0.121 31.789 31.823 0.145 0.000 1.081 114 V HN 0.214 nan 8.190 nan 0.000 0.474 115 E N 5.340 125.502 120.200 -0.063 0.000 2.424 115 E HA 0.163 4.512 4.350 -0.001 0.000 0.237 115 E C 0.112 176.667 176.600 -0.075 0.000 1.381 115 E CA 0.090 56.460 56.400 -0.050 0.000 1.587 115 E CB 0.044 29.715 29.700 -0.049 0.000 1.398 115 E HN 0.875 nan 8.360 nan 0.000 0.439 116 I N -2.419 118.093 120.570 -0.098 0.000 2.439 116 I HA 0.266 4.435 4.170 -0.001 0.000 0.285 116 I C 0.787 176.845 176.117 -0.098 0.000 1.021 116 I CA -0.867 60.311 61.300 -0.203 0.000 1.091 116 I CB 1.060 38.702 38.000 -0.597 0.000 1.242 116 I HN -0.265 nan 8.210 nan 0.000 0.439 117 I N 4.312 124.841 120.570 -0.067 0.000 2.113 117 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 117 I C 2.203 178.343 176.117 0.039 0.000 1.057 117 I CA 1.828 63.123 61.300 -0.008 0.000 1.314 117 I CB -0.792 37.196 38.000 -0.020 0.000 1.022 117 I HN 0.689 nan 8.210 nan 0.000 0.408 118 E N 0.751 120.982 120.200 0.052 0.000 2.171 118 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 118 E C 2.217 178.943 176.600 0.210 0.000 0.997 118 E CA 1.571 58.105 56.400 0.223 0.000 0.810 118 E CB -0.650 29.234 29.700 0.306 0.000 0.738 118 E HN 0.604 nan 8.360 nan 0.000 0.467 119 A N 1.062 123.970 122.820 0.147 0.000 1.887 119 A HA -0.074 4.245 4.320 -0.001 0.000 0.212 119 A C 1.840 179.601 177.584 0.294 0.000 1.198 119 A CA 0.958 53.150 52.037 0.259 0.000 0.628 119 A CB -0.132 19.009 19.000 0.234 0.000 0.847 119 A HN 0.090 nan 8.150 nan 0.000 0.449 120 K N 0.146 120.694 120.400 0.245 0.000 2.103 120 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 120 K C 1.996 178.699 176.600 0.173 0.000 1.048 120 K CA 1.668 58.108 56.287 0.255 0.000 0.930 120 K CB -0.180 32.413 32.500 0.154 0.000 0.716 120 K HN 0.345 nan 8.250 nan 0.000 0.444 121 K N 0.685 121.124 120.400 0.065 0.000 2.074 121 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 121 K C 1.861 178.423 176.600 -0.063 0.000 1.048 121 K CA 1.439 57.656 56.287 -0.117 0.000 0.926 121 K CB -0.246 32.034 32.500 -0.367 0.000 0.713 121 K HN 0.095 nan 8.250 nan 0.000 0.444 122 F N -0.440 119.436 119.950 -0.123 0.000 2.206 122 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 122 F C 1.467 177.160 175.800 -0.179 0.000 1.090 122 F CA 1.265 59.175 58.000 -0.149 0.000 1.323 122 F CB -0.164 38.502 39.000 -0.558 0.000 1.028 122 F HN 0.040 nan 8.300 nan 0.000 0.492 123 Y N 0.265 120.677 120.300 0.187 0.000 2.220 123 Y HA -0.161 4.388 4.550 -0.001 0.000 0.291 123 Y C 3.069 179.007 175.900 0.063 0.000 1.129 123 Y CA 1.467 59.647 58.100 0.135 0.000 1.161 123 Y CB -1.298 37.296 38.460 0.223 0.000 0.997 123 Y HN 0.198 nan 8.280 nan 0.000 0.522 124 S N -0.650 115.188 115.700 0.230 0.000 2.419 124 S HA -0.247 4.223 4.470 -0.001 0.000 0.233 124 S C 1.900 176.568 174.600 0.113 0.000 1.016 124 S CA 1.120 59.406 58.200 0.142 0.000 0.974 124 S CB -1.008 62.267 63.200 0.124 0.000 0.786 124 S HN 0.454 nan 8.310 nan 0.000 0.492 125 F N 1.575 121.509 119.950 -0.027 0.000 2.473 125 F HA 0.229 4.756 4.527 -0.001 0.000 0.294 125 F C 2.594 178.287 175.800 -0.178 0.000 1.103 125 F CA 0.703 58.660 58.000 -0.071 0.000 1.442 125 F CB -0.223 38.780 39.000 0.005 0.000 1.097 125 F HN 0.247 nan 8.300 nan 0.000 0.547 126 Q N 0.688 120.424 119.800 -0.107 0.000 2.096 126 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 126 Q C 2.082 177.979 176.000 -0.172 0.000 0.982 126 Q CA 2.476 58.133 55.803 -0.243 0.000 0.850 126 Q CB -0.226 28.382 28.738 -0.217 0.000 0.901 126 Q HN 0.567 nan 8.270 nan 0.000 0.422 127 I N 0.259 120.773 120.570 -0.092 0.000 2.353 127 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 127 I C 2.384 178.401 176.117 -0.166 0.000 1.119 127 I CA 0.781 62.035 61.300 -0.077 0.000 1.417 127 I CB -0.352 37.636 38.000 -0.020 0.000 1.078 127 I HN 0.244 nan 8.210 nan 0.000 0.421 128 A N 0.528 123.202 122.820 -0.243 0.000 1.858 128 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 128 A C 2.402 179.733 177.584 -0.422 0.000 1.190 128 A CA 1.741 53.586 52.037 -0.321 0.000 0.617 128 A CB -1.063 17.708 19.000 -0.382 0.000 0.827 128 A HN 0.207 nan 8.150 nan 0.000 0.443 129 V N 0.212 119.803 119.914 -0.540 0.000 2.720 129 V HA -0.238 3.882 4.120 -0.001 0.000 0.256 129 V C 2.280 177.869 176.094 -0.840 0.000 1.082 129 V CA 2.196 64.111 62.300 -0.643 0.000 1.101 129 V CB -0.761 30.814 31.823 -0.412 0.000 0.693 129 V HN 0.625 nan 8.190 nan 0.000 0.479 130 E N -0.312 119.602 120.200 -0.476 0.000 2.230 130 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 130 E C 1.975 178.459 176.600 -0.193 0.000 0.987 130 E CA 0.644 56.873 56.400 -0.285 0.000 0.841 130 E CB -0.102 29.606 29.700 0.012 0.000 0.783 130 E HN 0.713 nan 8.360 nan 0.000 0.481 131 N N 0.675 119.241 118.700 -0.224 0.000 2.120 131 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 131 N C 1.850 177.216 175.510 -0.240 0.000 1.024 131 N CA 0.780 53.722 53.050 -0.179 0.000 0.852 131 N CB 0.045 38.432 38.487 -0.166 0.000 1.003 131 N HN 0.097 nan 8.380 nan 0.000 0.424 132 I N 0.422 120.745 120.570 -0.413 0.000 2.315 132 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 132 I C 1.651 177.520 176.117 -0.414 0.000 1.117 132 I CA 1.248 62.242 61.300 -0.510 0.000 1.404 132 I CB -0.603 36.897 38.000 -0.833 0.000 1.071 132 I HN 0.296 nan 8.210 nan 0.000 0.419 133 H N -0.291 118.591 119.070 -0.312 0.000 2.319 133 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 133 H C 2.645 177.938 175.328 -0.058 0.000 1.092 133 H CA 1.462 57.411 56.048 -0.164 0.000 1.302 133 H CB -0.079 29.693 29.762 0.016 0.000 1.373 133 H HN 0.218 nan 8.280 nan 0.000 0.497 134 S N 0.386 116.158 115.700 0.120 0.000 2.353 134 S HA -0.269 4.200 4.470 -0.001 0.000 0.222 134 S C 2.158 176.815 174.600 0.096 0.000 1.035 134 S CA 1.799 60.089 58.200 0.149 0.000 1.025 134 S CB -0.241 62.993 63.200 0.057 0.000 0.902 134 S HN 0.604 nan 8.310 nan 0.000 0.440 135 E N -0.409 119.780 120.200 -0.018 0.000 2.160 135 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 135 E C 1.670 178.247 176.600 -0.038 0.000 0.991 135 E CA 1.724 58.098 56.400 -0.043 0.000 0.810 135 E CB -0.389 29.248 29.700 -0.105 0.000 0.742 135 E HN 0.660 nan 8.360 nan 0.000 0.466 136 T N -0.430 114.073 114.554 -0.084 0.000 2.951 136 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 136 T C 1.230 175.877 174.700 -0.088 0.000 1.073 136 T CA 0.960 62.987 62.100 -0.122 0.000 1.134 136 T CB -0.302 68.467 68.868 -0.164 0.000 0.884 136 T HN 0.241 nan 8.240 nan 0.000 0.479 137 Y N 1.271 121.587 120.300 0.026 0.000 2.243 137 Y HA 0.077 4.627 4.550 -0.001 0.000 0.293 137 Y C 3.048 178.996 175.900 0.081 0.000 1.124 137 Y CA 0.257 58.395 58.100 0.064 0.000 1.159 137 Y CB -0.795 37.705 38.460 0.066 0.000 1.008 137 Y HN 0.153 nan 8.280 nan 0.000 0.527 138 S N -0.077 115.755 115.700 0.219 0.000 2.365 138 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 138 S C 2.120 176.768 174.600 0.081 0.000 1.039 138 S CA 1.232 59.514 58.200 0.136 0.000 1.033 138 S CB -0.611 62.633 63.200 0.073 0.000 0.887 138 S HN 0.285 nan 8.310 nan 0.000 0.447 139 L N 1.157 122.401 121.223 0.034 0.000 2.042 139 L HA -0.005 4.335 4.340 -0.001 0.000 0.210 139 L C 2.056 178.908 176.870 -0.029 0.000 1.076 139 L CA 1.566 56.395 54.840 -0.018 0.000 0.749 139 L CB -1.233 40.795 42.059 -0.051 0.000 0.893 139 L HN 0.321 nan 8.230 nan 0.000 0.432 140 L N -0.950 120.294 121.223 0.036 0.000 2.027 140 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 140 L C 2.442 179.375 176.870 0.106 0.000 1.074 140 L CA 1.477 56.352 54.840 0.058 0.000 0.745 140 L CB -0.875 41.340 42.059 0.261 0.000 0.898 140 L HN 0.154 nan 8.230 nan 0.000 0.433 141 I N -0.202 120.473 120.570 0.176 0.000 2.399 141 I HA -0.331 3.839 4.170 -0.001 0.000 0.254 141 I C 2.059 178.190 176.117 0.023 0.000 1.146 141 I CA 1.458 62.830 61.300 0.119 0.000 1.412 141 I CB -0.299 37.792 38.000 0.152 0.000 1.076 141 I HN 0.316 nan 8.210 nan 0.000 0.432 142 D N 0.231 120.626 120.400 -0.008 0.000 2.234 142 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 142 D C 1.932 178.159 176.300 -0.122 0.000 0.962 142 D CA 1.113 55.082 54.000 -0.052 0.000 0.855 142 D CB 0.096 40.870 40.800 -0.044 0.000 0.951 142 D HN 0.256 nan 8.370 nan 0.000 0.500 143 N N -1.230 117.346 118.700 -0.208 0.000 2.349 143 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 143 N C 1.448 176.726 175.510 -0.386 0.000 1.024 143 N CA 0.398 53.252 53.050 -0.326 0.000 0.869 143 N CB -0.066 38.133 38.487 -0.479 0.000 1.022 143 N HN 0.295 nan 8.380 nan 0.000 0.433 144 Y N 0.862 121.003 120.300 -0.264 0.000 2.352 144 Y HA 0.088 4.638 4.550 -0.001 0.000 0.292 144 Y C 1.008 176.587 175.900 -0.535 0.000 1.136 144 Y CA 0.537 58.279 58.100 -0.596 0.000 1.227 144 Y CB 0.227 38.440 38.460 -0.411 0.000 0.991 144 Y HN -0.047 nan 8.280 nan 0.000 0.545 145 I N 0.611 121.092 120.570 -0.149 0.000 2.976 145 I HA 0.100 4.270 4.170 -0.001 0.000 0.328 145 I C 0.402 176.461 176.117 -0.096 0.000 1.396 145 I CA -0.347 60.881 61.300 -0.119 0.000 0.869 145 I CB 0.612 38.552 38.000 -0.100 0.000 2.156 145 I HN -0.026 nan 8.210 nan 0.000 0.595 146 K N -0.256 120.076 120.400 -0.115 0.000 2.063 146 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 146 K C 0.616 177.182 176.600 -0.056 0.000 1.048 146 K CA 1.069 57.300 56.287 -0.092 0.000 0.928 146 K CB -0.374 32.064 32.500 -0.103 0.000 0.713 146 K HN 0.192 nan 8.250 nan 0.000 0.442 147 D N 0.697 121.071 120.400 -0.044 0.000 2.312 147 D HA 0.022 4.661 4.640 -0.001 0.000 0.252 147 D C 0.757 177.046 176.300 -0.019 0.000 1.150 147 D CA -0.147 53.838 54.000 -0.025 0.000 0.870 147 D CB 1.165 41.956 40.800 -0.015 0.000 1.153 147 D HN 0.160 nan 8.370 nan 0.000 0.457 148 E N 3.567 123.760 120.200 -0.011 0.000 2.219 148 E HA -0.267 4.083 4.350 -0.001 0.000 0.198 148 E C 1.500 178.099 176.600 -0.002 0.000 0.998 148 E CA 1.198 57.596 56.400 -0.003 0.000 0.818 148 E CB 0.110 29.810 29.700 0.001 0.000 0.741 148 E HN 0.320 nan 8.360 nan 0.000 0.477 149 K N 0.661 121.060 120.400 -0.001 0.000 2.030 149 K HA -0.265 4.055 4.320 -0.001 0.000 0.222 149 K C 1.856 178.456 176.600 -0.000 0.000 1.056 149 K CA 2.250 58.540 56.287 0.005 0.000 0.957 149 K CB -0.396 32.109 32.500 0.009 0.000 0.727 149 K HN 0.148 nan 8.250 nan 0.000 0.452 150 E N 0.355 120.548 120.200 -0.011 0.000 2.318 150 E HA 0.021 4.371 4.350 -0.001 0.000 0.193 150 E C 2.006 178.556 176.600 -0.084 0.000 0.998 150 E CA 0.423 56.806 56.400 -0.029 0.000 0.859 150 E CB -0.071 29.622 29.700 -0.012 0.000 0.812 150 E HN 0.263 nan 8.360 nan 0.000 0.492 151 R N -0.284 120.175 120.500 -0.068 0.000 2.113 151 R HA -0.180 4.159 4.340 -0.001 0.000 0.244 151 R C 2.112 178.347 176.300 -0.108 0.000 1.142 151 R CA 1.687 57.730 56.100 -0.096 0.000 0.953 151 R CB -0.275 30.051 30.300 0.043 0.000 0.860 151 R HN 0.221 nan 8.270 nan 0.000 0.438 152 L N 0.548 121.756 121.223 -0.026 0.000 2.162 152 L HA -0.030 4.309 4.340 -0.001 0.000 0.205 152 L C 1.885 178.727 176.870 -0.046 0.000 1.086 152 L CA 1.065 55.894 54.840 -0.019 0.000 0.778 152 L CB -0.323 41.716 42.059 -0.033 0.000 0.928 152 L HN 0.166 nan 8.230 nan 0.000 0.446 153 N N -0.376 118.320 118.700 -0.007 0.000 2.609 153 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 153 N C 1.457 176.993 175.510 0.043 0.000 1.157 153 N CA 0.745 53.828 53.050 0.055 0.000 0.918 153 N CB 0.214 38.731 38.487 0.050 0.000 0.978 153 N HN 0.295 nan 8.380 nan 0.000 0.448 154 L N -1.209 119.968 121.223 -0.076 0.000 2.467 154 L HA 0.298 4.637 4.340 -0.001 0.000 0.213 154 L C 1.194 177.960 176.870 -0.174 0.000 1.053 154 L CA 0.568 55.284 54.840 -0.206 0.000 0.847 154 L CB -0.201 41.581 42.059 -0.462 0.000 1.075 154 L HN -0.040 nan 8.230 nan 0.000 0.479 155 F N -1.721 118.236 119.950 0.012 0.000 2.802 155 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 155 F C 1.852 177.739 175.800 0.145 0.000 1.168 155 F CA 0.629 58.652 58.000 0.038 0.000 1.433 155 F CB -0.084 38.896 39.000 -0.035 0.000 1.115 155 F HN 0.231 nan 8.300 nan 0.000 0.582 156 H N -1.909 117.264 119.070 0.171 0.000 2.885 156 H HA 0.261 4.816 4.556 -0.001 0.000 0.260 156 H C 2.057 177.447 175.328 0.105 0.000 0.985 156 H CA 0.289 56.412 56.048 0.124 0.000 1.210 156 H CB 0.574 30.394 29.762 0.096 0.000 1.466 156 H HN 0.235 nan 8.280 nan 0.000 0.493 157 A N 1.769 124.726 122.820 0.229 0.000 1.833 157 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 157 A C 2.038 179.738 177.584 0.194 0.000 1.275 157 A CA 0.735 52.889 52.037 0.195 0.000 0.602 157 A CB -0.674 18.492 19.000 0.277 0.000 0.929 157 A HN 0.192 nan 8.150 nan 0.000 0.462 158 I N 0.013 120.722 120.570 0.232 0.000 2.267 158 I HA -0.331 3.839 4.170 -0.001 0.000 0.239 158 I C 2.053 178.296 176.117 0.210 0.000 0.984 158 I CA 2.429 63.875 61.300 0.243 0.000 1.272 158 I CB -1.635 36.547 38.000 0.304 0.000 0.976 158 I HN 0.411 nan 8.210 nan 0.000 0.407 159 E N 0.844 121.172 120.200 0.214 0.000 2.526 159 E HA -0.169 4.181 4.350 -0.001 0.000 0.206 159 E C 1.124 177.792 176.600 0.113 0.000 1.139 159 E CA 0.883 57.383 56.400 0.166 0.000 0.913 159 E CB -0.641 29.177 29.700 0.196 0.000 0.868 159 E HN 0.833 nan 8.360 nan 0.000 0.564 160 N N -2.136 116.629 118.700 0.107 0.000 2.011 160 N HA 0.011 4.751 4.740 -0.001 0.000 0.228 160 N C -0.354 175.195 175.510 0.065 0.000 1.378 160 N CA -0.480 52.613 53.050 0.071 0.000 0.852 160 N CB 0.225 38.736 38.487 0.041 0.000 1.111 160 N HN -0.114 nan 8.380 nan 0.000 0.497 161 I N 2.925 123.542 120.570 0.078 0.000 3.163 161 I HA -0.063 4.107 4.170 -0.001 0.000 0.332 161 I C -1.246 174.911 176.117 0.065 0.000 1.205 161 I CA -1.396 59.938 61.300 0.056 0.000 1.473 161 I CB 0.344 38.379 38.000 0.058 0.000 1.300 161 I HN 0.170 nan 8.210 nan 0.000 0.532 162 P HA -0.192 nan 4.420 nan 0.000 0.217 162 P C 1.375 178.736 177.300 0.102 0.000 1.148 162 P CA 1.996 65.127 63.100 0.052 0.000 0.828 162 P CB 0.145 31.858 31.700 0.022 0.000 0.783 163 A N -0.900 122.001 122.820 0.135 0.000 1.978 163 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 163 A C 1.992 179.770 177.584 0.323 0.000 1.170 163 A CA 1.563 53.796 52.037 0.327 0.000 0.636 163 A CB -1.468 17.707 19.000 0.291 0.000 0.810 163 A HN 0.081 nan 8.150 nan 0.000 0.448 164 I N 0.540 121.240 120.570 0.218 0.000 2.353 164 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 164 I C 2.455 178.653 176.117 0.135 0.000 1.119 164 I CA 1.735 63.136 61.300 0.169 0.000 1.417 164 I CB -0.604 37.475 38.000 0.133 0.000 1.078 164 I HN 0.602 nan 8.210 nan 0.000 0.421 165 K N 0.324 120.793 120.400 0.115 0.000 2.057 165 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 165 K C 1.792 178.454 176.600 0.103 0.000 1.049 165 K CA 1.577 57.916 56.287 0.086 0.000 0.931 165 K CB -0.459 32.075 32.500 0.058 0.000 0.714 165 K HN 0.199 nan 8.250 nan 0.000 0.440 166 N N 1.708 120.483 118.700 0.126 0.000 2.013 166 N HA -0.194 4.546 4.740 -0.001 0.000 0.195 166 N C 1.743 177.364 175.510 0.184 0.000 1.051 166 N CA 1.683 54.809 53.050 0.126 0.000 0.851 166 N CB -0.371 38.180 38.487 0.107 0.000 1.044 166 N HN 0.340 nan 8.380 nan 0.000 0.422 167 K N 0.728 121.279 120.400 0.252 0.000 2.044 167 K HA -0.104 4.215 4.320 -0.001 0.000 0.210 167 K C 1.968 178.725 176.600 0.263 0.000 1.049 167 K CA 1.550 57.995 56.287 0.263 0.000 0.927 167 K CB -0.149 32.466 32.500 0.190 0.000 0.713 167 K HN 0.165 nan 8.250 nan 0.000 0.443 168 A N 1.158 124.083 122.820 0.176 0.000 1.855 168 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 168 A C 2.131 179.791 177.584 0.127 0.000 1.191 168 A CA 1.432 53.548 52.037 0.132 0.000 0.613 168 A CB -0.735 18.315 19.000 0.084 0.000 0.829 168 A HN 0.320 nan 8.150 nan 0.000 0.442 169 L N -2.373 118.919 121.223 0.115 0.000 2.079 169 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 169 L C 2.565 179.477 176.870 0.071 0.000 1.081 169 L CA 1.926 56.806 54.840 0.066 0.000 0.752 169 L CB -0.563 41.527 42.059 0.052 0.000 0.896 169 L HN 0.834 nan 8.230 nan 0.000 0.433 170 W N 0.651 121.921 121.300 -0.051 0.000 2.518 170 W HA -0.001 4.658 4.660 -0.001 0.000 0.273 170 W C 2.360 178.865 176.519 -0.024 0.000 1.247 170 W CA 0.938 58.237 57.345 -0.078 0.000 1.288 170 W CB 0.048 29.515 29.460 0.012 0.000 1.107 170 W HN 0.039 nan 8.180 nan 0.000 0.586 171 A N 0.817 123.752 122.820 0.192 0.000 2.015 171 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 171 A C 2.043 179.566 177.584 -0.102 0.000 1.163 171 A CA 1.845 53.881 52.037 -0.002 0.000 0.646 171 A CB -1.195 17.895 19.000 0.150 0.000 0.806 171 A HN 0.398 nan 8.150 nan 0.000 0.448 172 A N -0.213 122.556 122.820 -0.085 0.000 1.970 172 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 172 A C 2.080 179.548 177.584 -0.193 0.000 1.170 172 A CA 1.633 53.606 52.037 -0.107 0.000 0.645 172 A CB -0.270 18.687 19.000 -0.071 0.000 0.816 172 A HN 0.548 nan 8.150 nan 0.000 0.447 173 K N -1.571 118.623 120.400 -0.344 0.000 2.098 173 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 173 K C 1.747 178.037 176.600 -0.516 0.000 1.051 173 K CA 1.023 56.968 56.287 -0.571 0.000 0.957 173 K CB -0.200 31.747 32.500 -0.921 0.000 0.738 173 K HN 0.674 nan 8.250 nan 0.000 0.447 174 W N 1.028 122.100 121.300 -0.381 0.000 2.726 174 W HA 0.254 4.913 4.660 -0.001 0.000 0.285 174 W C 0.945 177.273 176.519 -0.317 0.000 1.110 174 W CA -0.919 56.179 57.345 -0.412 0.000 1.579 174 W CB 0.116 29.163 29.460 -0.687 0.000 1.118 174 W HN -0.127 nan 8.180 nan 0.000 0.556 175 I N 1.369 121.859 120.570 -0.134 0.000 3.562 175 I HA 0.022 4.192 4.170 -0.001 0.000 0.285 175 I C 0.270 176.352 176.117 -0.059 0.000 1.211 175 I CA -0.656 60.595 61.300 -0.081 0.000 0.887 175 I CB -0.161 37.792 38.000 -0.077 0.000 1.581 175 I HN 0.047 nan 8.210 nan 0.000 0.735 176 N N 1.966 120.630 118.700 -0.059 0.000 2.698 176 N HA -0.215 4.524 4.740 -0.001 0.000 0.258 176 N C -0.964 174.521 175.510 -0.041 0.000 0.978 176 N CA 0.866 53.883 53.050 -0.055 0.000 0.777 176 N CB -1.359 37.102 38.487 -0.042 0.000 0.907 176 N HN 0.585 nan 8.380 nan 0.000 0.543 177 D N -1.415 118.970 120.400 -0.025 0.000 2.533 177 D HA 0.554 5.194 4.640 -0.001 0.000 0.247 177 D C -0.451 175.857 176.300 0.013 0.000 1.056 177 D CA -0.292 53.706 54.000 -0.004 0.000 1.054 177 D CB 1.088 41.900 40.800 0.020 0.000 1.400 177 D HN 0.020 nan 8.370 nan 0.000 0.533 178 T N 0.604 115.170 114.554 0.021 0.000 3.504 178 T HA 0.369 4.719 4.350 -0.001 0.000 0.286 178 T C 0.302 175.027 174.700 0.042 0.000 1.530 178 T CA -0.560 61.557 62.100 0.028 0.000 1.652 178 T CB -0.108 68.768 68.868 0.012 0.000 0.895 178 T HN 0.437 nan 8.240 nan 0.000 0.674 179 N N 0.282 119.020 118.700 0.063 0.000 2.801 179 N HA 0.153 4.893 4.740 -0.001 0.000 0.280 179 N C -0.380 175.179 175.510 0.082 0.000 0.835 179 N CA -0.190 52.903 53.050 0.070 0.000 1.145 179 N CB 0.915 39.451 38.487 0.080 0.000 1.516 179 N HN 0.239 nan 8.380 nan 0.000 1.122 180 S N -0.385 115.369 115.700 0.090 0.000 2.571 180 S HA 0.314 4.784 4.470 -0.001 0.000 0.284 180 S C -0.163 174.513 174.600 0.126 0.000 1.128 180 S CA -0.640 57.619 58.200 0.099 0.000 0.970 180 S CB 0.965 64.201 63.200 0.059 0.000 1.039 180 S HN 0.332 nan 8.310 nan 0.000 0.485 181 F N 5.158 125.150 119.950 0.070 0.000 2.186 181 F HA 0.107 4.635 4.527 0.000 0.000 0.299 181 F C 2.105 177.980 175.800 0.125 0.000 1.090 181 F CA 1.873 59.937 58.000 0.107 0.000 1.307 181 F CB -0.545 38.522 39.000 0.111 0.000 1.019 181 F HN 0.727 nan 8.300 nan 0.000 0.489 182 A N 0.771 123.525 122.820 -0.110 0.000 1.892 182 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 182 A C 2.128 179.594 177.584 -0.197 0.000 1.188 182 A CA 2.156 54.128 52.037 -0.108 0.000 0.631 182 A CB -1.025 18.026 19.000 0.085 0.000 0.822 182 A HN 0.602 nan 8.150 nan 0.000 0.447 183 E N -0.279 119.825 120.200 -0.160 0.000 2.058 183 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 183 E C 2.259 178.721 176.600 -0.230 0.000 0.997 183 E CA 1.318 57.577 56.400 -0.235 0.000 0.801 183 E CB -0.350 29.241 29.700 -0.182 0.000 0.746 183 E HN 0.594 nan 8.360 nan 0.000 0.450 184 R N 0.578 120.984 120.500 -0.156 0.000 2.096 184 R HA -0.149 4.191 4.340 -0.001 0.000 0.240 184 R C 2.488 178.783 176.300 -0.007 0.000 1.139 184 R CA 1.305 57.392 56.100 -0.023 0.000 0.952 184 R CB -0.424 29.950 30.300 0.124 0.000 0.854 184 R HN 0.210 nan 8.270 nan 0.000 0.436 185 I N 0.740 121.126 120.570 -0.307 0.000 2.226 185 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 185 I C 2.454 178.408 176.117 -0.272 0.000 1.100 185 I CA 1.329 62.408 61.300 -0.367 0.000 1.374 185 I CB -0.692 37.024 38.000 -0.474 0.000 1.057 185 I HN 0.005 nan 8.210 nan 0.000 0.413 186 V N 1.379 121.082 119.914 -0.353 0.000 2.261 186 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 186 V C 2.849 178.848 176.094 -0.158 0.000 1.047 186 V CA 1.864 63.944 62.300 -0.367 0.000 1.015 186 V CB -1.188 30.344 31.823 -0.485 0.000 0.642 186 V HN 0.453 nan 8.190 nan 0.000 0.446 187 A N -0.057 122.679 122.820 -0.139 0.000 1.940 187 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 187 A C 2.200 179.909 177.584 0.208 0.000 1.176 187 A CA 2.160 54.205 52.037 0.014 0.000 0.631 187 A CB -0.897 17.991 19.000 -0.186 0.000 0.814 187 A HN 0.628 nan 8.150 nan 0.000 0.446 188 N N 0.102 118.904 118.700 0.169 0.000 2.120 188 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 188 N C 1.891 177.539 175.510 0.231 0.000 1.024 188 N CA 1.258 54.469 53.050 0.268 0.000 0.852 188 N CB -0.173 38.472 38.487 0.263 0.000 1.003 188 N HN 0.417 nan 8.380 nan 0.000 0.424 189 A N 0.249 123.135 122.820 0.111 0.000 2.015 189 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 189 A C 2.589 180.257 177.584 0.139 0.000 1.163 189 A CA 0.876 52.970 52.037 0.095 0.000 0.646 189 A CB -0.653 18.331 19.000 -0.027 0.000 0.806 189 A HN 0.543 nan 8.150 nan 0.000 0.448 190 C N -1.769 117.640 119.300 0.181 0.000 2.466 190 C HA -0.010 4.450 4.460 -0.001 0.000 0.278 190 C C 2.672 177.804 174.990 0.238 0.000 1.288 190 C CA 0.798 59.938 59.018 0.204 0.000 1.722 190 C CB -1.088 26.848 27.740 0.325 0.000 2.017 190 C HN 0.452 nan 8.230 nan 0.000 0.488 191 V N 0.682 120.817 119.914 0.369 0.000 2.332 191 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 191 V C 1.843 178.140 176.094 0.338 0.000 1.055 191 V CA 1.890 64.412 62.300 0.369 0.000 1.038 191 V CB -0.499 31.580 31.823 0.428 0.000 0.651 191 V HN 0.622 nan 8.190 nan 0.000 0.450 192 E N -1.274 119.130 120.200 0.340 0.000 2.496 192 E HA 0.276 4.625 4.350 -0.001 0.000 0.202 192 E C 1.262 178.059 176.600 0.329 0.000 1.021 192 E CA 0.455 57.083 56.400 0.379 0.000 1.015 192 E CB 0.651 30.599 29.700 0.414 0.000 1.102 192 E HN 0.597 nan 8.360 nan 0.000 0.452 193 G N -0.083 108.874 108.800 0.262 0.000 2.472 193 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 193 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 193 G C 1.149 176.140 174.900 0.151 0.000 1.484 193 G CA -0.081 45.138 45.100 0.199 0.000 0.542 193 G HN 0.062 nan 8.290 nan 0.000 1.118 194 I N 1.188 121.818 120.570 0.100 0.000 2.810 194 I HA 0.304 4.474 4.170 -0.001 0.000 0.262 194 I C 0.513 176.664 176.117 0.058 0.000 1.131 194 I CA 0.141 61.459 61.300 0.031 0.000 1.453 194 I CB 0.105 38.071 38.000 -0.057 0.000 1.161 194 I HN -0.079 nan 8.210 nan 0.000 0.444 195 L N 1.665 122.929 121.223 0.067 0.000 2.416 195 L HA 0.038 4.377 4.340 -0.001 0.000 0.272 195 L C 0.252 177.225 176.870 0.171 0.000 1.161 195 L CA 0.082 54.950 54.840 0.046 0.000 0.845 195 L CB 0.263 42.308 42.059 -0.023 0.000 1.119 195 L HN 0.211 nan 8.230 nan 0.000 0.464 196 F N 0.166 120.198 119.950 0.135 0.000 2.571 196 F HA -0.371 4.156 4.527 -0.001 0.000 0.515 196 F C 2.198 177.937 175.800 -0.101 0.000 0.532 196 F CA 1.204 59.160 58.000 -0.073 0.000 1.158 196 F CB -1.562 37.287 39.000 -0.251 0.000 1.848 196 F HN 0.605 nan 8.300 nan 0.000 0.266 197 S N 0.259 116.135 115.700 0.294 0.000 2.413 197 S HA -0.212 4.257 4.470 -0.001 0.000 0.237 197 S C 2.282 177.218 174.600 0.559 0.000 1.044 197 S CA 2.140 60.634 58.200 0.490 0.000 1.024 197 S CB -0.706 62.706 63.200 0.353 0.000 0.829 197 S HN 0.707 nan 8.310 nan 0.000 0.475 198 G N -0.335 108.704 108.800 0.398 0.000 2.404 198 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.215 198 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.215 198 G C 1.642 176.783 174.900 0.402 0.000 1.174 198 G CA 0.962 46.288 45.100 0.376 0.000 0.780 198 G HN 0.574 nan 8.290 nan 0.000 0.537 199 S N -0.100 115.834 115.700 0.390 0.000 2.428 199 S HA 0.115 4.585 4.470 -0.001 0.000 0.230 199 S C 1.899 176.907 174.600 0.680 0.000 1.014 199 S CA 0.261 58.714 58.200 0.422 0.000 0.957 199 S CB -0.296 63.006 63.200 0.170 0.000 0.784 199 S HN 0.442 nan 8.310 nan 0.000 0.499 200 F N 0.176 120.503 119.950 0.628 0.000 2.163 200 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 200 F C 2.877 179.030 175.800 0.587 0.000 1.094 200 F CA 0.469 58.836 58.000 0.612 0.000 1.290 200 F CB -0.224 39.120 39.000 0.572 0.000 1.017 200 F HN 0.325 nan 8.300 nan 0.000 0.483 201 C N 0.440 120.145 119.300 0.676 0.000 2.446 201 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 201 C C 3.059 178.316 174.990 0.446 0.000 1.275 201 C CA 1.185 60.456 59.018 0.422 0.000 1.727 201 C CB -1.334 26.390 27.740 -0.027 0.000 2.010 201 C HN 0.467 nan 8.230 nan 0.000 0.486 202 A N 0.356 123.412 122.820 0.393 0.000 1.986 202 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 202 A C 1.995 179.880 177.584 0.501 0.000 1.171 202 A CA 2.138 54.374 52.037 0.333 0.000 0.640 202 A CB -0.699 18.520 19.000 0.364 0.000 0.811 202 A HN 0.713 nan 8.150 nan 0.000 0.451 203 I N -2.413 118.510 120.570 0.588 0.000 2.617 203 I HA -0.122 4.047 4.170 -0.001 0.000 0.256 203 I C 1.967 178.288 176.117 0.339 0.000 1.167 203 I CA 0.632 62.247 61.300 0.525 0.000 1.469 203 I CB -0.258 37.998 38.000 0.427 0.000 1.098 203 I HN 0.278 nan 8.210 nan 0.000 0.436 204 F N 0.241 120.402 119.950 0.352 0.000 2.202 204 F HA -0.276 4.251 4.527 -0.001 0.000 0.301 204 F C 2.321 178.206 175.800 0.142 0.000 1.082 204 F CA 1.542 59.702 58.000 0.266 0.000 1.313 204 F CB -0.469 38.740 39.000 0.349 0.000 1.024 204 F HN 0.268 nan 8.300 nan 0.000 0.495 205 W N -0.130 121.211 121.300 0.068 0.000 2.331 205 W HA -0.295 4.365 4.660 -0.001 0.000 0.291 205 W C 1.490 177.773 176.519 -0.393 0.000 1.214 205 W CA 1.642 58.779 57.345 -0.347 0.000 1.228 205 W CB -0.548 28.659 29.460 -0.421 0.000 1.135 205 W HN 0.112 nan 8.180 nan 0.000 0.537 206 F N 0.320 120.259 119.950 -0.019 0.000 2.387 206 F HA -0.010 4.517 4.527 -0.001 0.000 0.294 206 F C 2.504 178.195 175.800 -0.182 0.000 1.093 206 F CA 1.290 59.208 58.000 -0.137 0.000 1.420 206 F CB -0.586 38.397 39.000 -0.028 0.000 1.086 206 F HN -0.319 nan 8.300 nan 0.000 0.531 207 K N 1.032 121.453 120.400 0.036 0.000 2.147 207 K HA -0.240 4.080 4.320 -0.001 0.000 0.205 207 K C 2.010 178.539 176.600 -0.118 0.000 1.049 207 K CA 1.355 57.614 56.287 -0.047 0.000 0.936 207 K CB -0.030 32.427 32.500 -0.071 0.000 0.722 207 K HN 0.000 nan 8.250 nan 0.000 0.446 208 K N 1.030 121.280 120.400 -0.250 0.000 2.439 208 K HA -0.072 4.247 4.320 -0.001 0.000 0.197 208 K C 1.021 177.372 176.600 -0.415 0.000 1.041 208 K CA 1.154 57.203 56.287 -0.397 0.000 0.970 208 K CB 0.258 32.332 32.500 -0.710 0.000 0.773 208 K HN 0.254 nan 8.250 nan 0.000 0.479 209 Q N 0.257 119.822 119.800 -0.392 0.000 2.220 209 Q HA 0.156 4.496 4.340 -0.001 0.000 0.205 209 Q C -0.803 175.092 176.000 -0.174 0.000 0.865 209 Q CA -0.023 55.587 55.803 -0.323 0.000 0.960 209 Q CB 0.070 28.579 28.738 -0.383 0.000 1.097 209 Q HN 0.356 nan 8.270 nan 0.000 0.493 210 N N 1.459 120.075 118.700 -0.139 0.000 2.714 210 N HA -0.215 4.525 4.740 -0.001 0.000 0.252 210 N C -1.271 174.206 175.510 -0.056 0.000 1.014 210 N CA 0.908 53.905 53.050 -0.088 0.000 0.735 210 N CB -0.889 37.547 38.487 -0.086 0.000 0.924 210 N HN 0.256 nan 8.380 nan 0.000 0.540 211 K N -0.039 120.337 120.400 -0.040 0.000 2.400 211 K HA 0.651 4.971 4.320 -0.001 0.000 0.246 211 K C 0.166 176.722 176.600 -0.074 0.000 0.995 211 K CA -1.193 55.079 56.287 -0.026 0.000 0.840 211 K CB 1.509 34.025 32.500 0.026 0.000 1.293 211 K HN 0.095 nan 8.250 nan 0.000 0.445 212 L N 3.154 124.267 121.223 -0.182 0.000 3.677 212 L HA -0.232 4.107 4.340 -0.001 0.000 0.464 212 L C 0.411 177.013 176.870 -0.446 0.000 1.278 212 L CA 0.477 55.012 54.840 -0.508 0.000 0.806 212 L CB -2.113 39.667 42.059 -0.464 0.000 1.610 212 L HN 0.934 nan 8.230 nan 0.000 0.867 213 H N -0.906 118.210 119.070 0.076 0.000 1.849 213 H HA -0.231 4.325 4.556 -0.001 0.000 0.334 213 H C 1.282 176.674 175.328 0.105 0.000 0.865 213 H CA 0.483 56.579 56.048 0.081 0.000 1.094 213 H CB -1.313 28.492 29.762 0.071 0.000 1.562 213 H HN 1.078 nan 8.280 nan 0.000 0.314 214 G N 0.218 109.180 108.800 0.270 0.000 2.176 214 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.253 214 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.253 214 G C 0.853 175.892 174.900 0.232 0.000 0.979 214 G CA 0.418 45.682 45.100 0.272 0.000 0.641 214 G HN 0.583 nan 8.290 nan 0.000 0.530 215 L N 1.578 122.972 121.223 0.285 0.000 2.046 215 L HA 0.102 4.442 4.340 -0.001 0.000 0.208 215 L C 2.926 179.824 176.870 0.046 0.000 1.077 215 L CA 3.676 58.620 54.840 0.173 0.000 0.747 215 L CB -0.709 41.393 42.059 0.072 0.000 0.896 215 L HN 0.685 nan 8.230 nan 0.000 0.432 216 T N -4.450 110.106 114.554 0.004 0.000 3.031 216 T HA -0.086 4.264 4.350 -0.001 0.000 0.254 216 T C 1.817 176.458 174.700 -0.099 0.000 1.060 216 T CA 0.413 62.450 62.100 -0.104 0.000 1.135 216 T CB -0.710 68.088 68.868 -0.116 0.000 0.896 216 T HN 0.199 nan 8.240 nan 0.000 0.472 217 F N 3.647 123.492 119.950 -0.174 0.000 2.206 217 F HA 0.088 4.615 4.527 -0.001 0.000 0.298 217 F C 2.386 178.022 175.800 -0.274 0.000 1.090 217 F CA 0.754 58.635 58.000 -0.198 0.000 1.323 217 F CB -0.751 38.171 39.000 -0.129 0.000 1.028 217 F HN 0.375 nan 8.300 nan 0.000 0.492 218 S N -0.094 115.471 115.700 -0.223 0.000 2.362 218 S HA -0.161 4.308 4.470 -0.001 0.000 0.221 218 S C 1.905 176.294 174.600 -0.351 0.000 1.032 218 S CA 0.881 58.824 58.200 -0.427 0.000 0.973 218 S CB -1.106 61.915 63.200 -0.297 0.000 0.849 218 S HN 0.440 nan 8.310 nan 0.000 0.465 219 N N 2.425 120.980 118.700 -0.241 0.000 2.133 219 N HA -0.272 4.468 4.740 -0.001 0.000 0.193 219 N C 1.658 176.960 175.510 -0.346 0.000 1.012 219 N CA 2.100 54.994 53.050 -0.259 0.000 0.871 219 N CB -0.497 37.877 38.487 -0.189 0.000 1.011 219 N HN 0.767 nan 8.380 nan 0.000 0.435 220 E N -0.533 119.497 120.200 -0.284 0.000 2.107 220 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 220 E C 1.892 178.386 176.600 -0.176 0.000 0.982 220 E CA 0.809 57.130 56.400 -0.132 0.000 0.809 220 E CB -0.078 29.618 29.700 -0.006 0.000 0.756 220 E HN 0.466 nan 8.360 nan 0.000 0.459 221 L N 0.469 121.469 121.223 -0.372 0.000 2.179 221 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 221 L C 2.391 179.052 176.870 -0.349 0.000 1.096 221 L CA 0.524 55.025 54.840 -0.565 0.000 0.779 221 L CB -0.272 40.957 42.059 -1.383 0.000 0.922 221 L HN 0.218 nan 8.230 nan 0.000 0.443 222 I N -0.132 120.215 120.570 -0.370 0.000 2.286 222 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 222 I C 2.771 178.598 176.117 -0.483 0.000 1.104 222 I CA 1.372 62.403 61.300 -0.448 0.000 1.397 222 I CB -0.349 37.352 38.000 -0.497 0.000 1.072 222 I HN 0.267 nan 8.210 nan 0.000 0.417 223 S N 1.098 116.415 115.700 -0.638 0.000 2.368 223 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 223 S C 2.108 176.622 174.600 -0.144 0.000 1.030 223 S CA 0.805 58.674 58.200 -0.551 0.000 0.999 223 S CB -0.562 62.383 63.200 -0.425 0.000 0.844 223 S HN 0.367 nan 8.310 nan 0.000 0.459 224 R N 1.251 121.694 120.500 -0.094 0.000 2.091 224 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 224 R C 1.825 178.122 176.300 -0.005 0.000 1.136 224 R CA 1.786 57.881 56.100 -0.009 0.000 0.959 224 R CB -0.480 29.810 30.300 -0.017 0.000 0.856 224 R HN 0.448 nan 8.270 nan 0.000 0.437 225 D N 0.211 120.591 120.400 -0.032 0.000 2.091 225 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 225 D C 1.804 177.918 176.300 -0.309 0.000 0.980 225 D CA 0.898 54.875 54.000 -0.038 0.000 0.831 225 D CB -0.163 40.774 40.800 0.229 0.000 0.987 225 D HN 0.018 nan 8.370 nan 0.000 0.460 226 E N 0.271 120.388 120.200 -0.138 0.000 2.273 226 E HA -0.105 4.245 4.350 -0.001 0.000 0.198 226 E C 2.067 178.723 176.600 0.094 0.000 1.002 226 E CA 0.829 57.249 56.400 0.033 0.000 0.828 226 E CB -0.479 29.435 29.700 0.357 0.000 0.747 226 E HN 0.359 nan 8.360 nan 0.000 0.491 227 G N 0.790 109.635 108.800 0.075 0.000 2.408 227 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 227 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 227 G C 1.603 176.611 174.900 0.180 0.000 1.150 227 G CA 0.479 45.666 45.100 0.144 0.000 0.776 227 G HN 0.273 nan 8.290 nan 0.000 0.542 228 L N 0.027 121.337 121.223 0.144 0.000 2.141 228 L HA 0.065 4.405 4.340 -0.001 0.000 0.209 228 L C 2.519 179.691 176.870 0.503 0.000 1.094 228 L CA 1.730 56.761 54.840 0.319 0.000 0.763 228 L CB -0.436 41.806 42.059 0.306 0.000 0.908 228 L HN 0.446 nan 8.230 nan 0.000 0.437 229 H N -2.581 116.736 119.070 0.411 0.000 2.448 229 H HA -0.010 4.545 4.556 -0.001 0.000 0.292 229 H C 1.849 177.383 175.328 0.344 0.000 1.035 229 H CA 0.963 57.270 56.048 0.432 0.000 1.349 229 H CB 0.040 30.050 29.762 0.413 0.000 1.425 229 H HN 0.290 nan 8.280 nan 0.000 0.539 230 T N 0.847 115.634 114.554 0.389 0.000 2.708 230 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 230 T C 1.303 176.120 174.700 0.195 0.000 1.037 230 T CA 1.661 63.918 62.100 0.263 0.000 1.146 230 T CB -0.338 68.659 68.868 0.215 0.000 0.865 230 T HN 0.324 nan 8.240 nan 0.000 0.435 231 D N 0.404 120.942 120.400 0.230 0.000 2.182 231 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 231 D C 1.544 177.858 176.300 0.024 0.000 0.986 231 D CA 0.554 54.675 54.000 0.202 0.000 0.847 231 D CB -0.382 40.640 40.800 0.371 0.000 0.942 231 D HN 0.302 nan 8.370 nan 0.000 0.467 232 F N 1.701 121.534 119.950 -0.195 0.000 2.051 232 F HA -0.148 4.378 4.527 -0.001 0.000 0.296 232 F C 1.880 177.447 175.800 -0.388 0.000 1.122 232 F CA 1.217 58.848 58.000 -0.615 0.000 1.201 232 F CB -0.278 38.293 39.000 -0.716 0.000 0.978 232 F HN -0.103 nan 8.300 nan 0.000 0.472 233 N N -0.043 118.602 118.700 -0.092 0.000 2.348 233 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 233 N C 1.995 177.400 175.510 -0.175 0.000 1.019 233 N CA 1.465 54.434 53.050 -0.135 0.000 0.880 233 N CB -0.974 37.519 38.487 0.011 0.000 0.965 233 N HN 0.362 nan 8.380 nan 0.000 0.437 234 c N 0.666 119.184 118.600 -0.136 0.000 2.462 234 c HA -0.035 4.534 4.570 -0.001 0.000 0.278 234 c C 2.796 176.822 174.090 -0.106 0.000 1.253 234 c CA 0.011 56.298 56.329 -0.071 0.000 1.713 234 c CB -1.182 41.316 42.510 -0.020 0.000 2.049 234 c HN 0.389 nan 8.230 nan 0.000 0.477 235 L N 0.871 121.932 121.223 -0.270 0.000 2.083 235 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 235 L C 2.023 178.736 176.870 -0.261 0.000 1.083 235 L CA 1.966 56.635 54.840 -0.285 0.000 0.752 235 L CB -0.524 41.249 42.059 -0.477 0.000 0.899 235 L HN 0.252 nan 8.230 nan 0.000 0.433 236 I N -1.727 118.624 120.570 -0.364 0.000 2.439 236 I HA -0.266 3.904 4.170 -0.001 0.000 0.251 236 I C 2.195 178.299 176.117 -0.022 0.000 1.139 236 I CA 1.321 62.499 61.300 -0.204 0.000 1.438 236 I CB -0.603 37.274 38.000 -0.205 0.000 1.085 236 I HN 0.273 nan 8.210 nan 0.000 0.427 237 Y N 0.091 120.295 120.300 -0.160 0.000 2.263 237 Y HA -0.253 4.297 4.550 -0.001 0.000 0.292 237 Y C 2.851 178.706 175.900 -0.074 0.000 1.130 237 Y CA 1.429 59.463 58.100 -0.109 0.000 1.179 237 Y CB 0.049 38.435 38.460 -0.124 0.000 0.998 237 Y HN 0.157 nan 8.280 nan 0.000 0.532 238 S N 0.068 115.761 115.700 -0.011 0.000 2.419 238 S HA -0.142 4.328 4.470 -0.001 0.000 0.233 238 S C 1.311 175.867 174.600 -0.074 0.000 1.016 238 S CA 1.289 59.454 58.200 -0.057 0.000 0.974 238 S CB -0.541 62.647 63.200 -0.021 0.000 0.786 238 S HN 0.492 nan 8.310 nan 0.000 0.492 239 L N 1.540 122.731 121.223 -0.054 0.000 2.688 239 L HA 0.405 4.744 4.340 -0.001 0.000 0.234 239 L C -0.130 176.727 176.870 -0.020 0.000 1.192 239 L CA -0.509 54.323 54.840 -0.013 0.000 0.984 239 L CB -0.179 41.916 42.059 0.061 0.000 1.232 239 L HN 0.209 nan 8.230 nan 0.000 0.465 240 L N 0.738 121.902 121.223 -0.098 0.000 2.380 240 L HA 0.102 4.441 4.340 -0.001 0.000 0.273 240 L C 1.575 178.396 176.870 -0.082 0.000 1.138 240 L CA 0.552 55.331 54.840 -0.102 0.000 0.832 240 L CB 0.600 42.498 42.059 -0.270 0.000 1.124 240 L HN 0.200 nan 8.230 nan 0.000 0.454 241 E N 2.560 122.750 120.200 -0.017 0.000 2.049 241 E HA -0.179 4.170 4.350 -0.001 0.000 0.198 241 E C -0.195 176.384 176.600 -0.034 0.000 1.007 241 E CA 1.397 57.793 56.400 -0.007 0.000 0.809 241 E CB 0.030 29.747 29.700 0.027 0.000 0.749 241 E HN 0.536 nan 8.360 nan 0.000 0.450 242 N N 0.905 119.579 118.700 -0.044 0.000 2.581 242 N HA 0.205 4.944 4.740 -0.001 0.000 0.279 242 N C -1.283 174.167 175.510 -0.099 0.000 1.124 242 N CA -0.254 52.763 53.050 -0.055 0.000 0.833 242 N CB 1.568 40.047 38.487 -0.015 0.000 1.338 242 N HN -0.097 nan 8.380 nan 0.000 0.533 243 K N 0.801 121.096 120.400 -0.175 0.000 2.168 243 K HA 0.394 4.714 4.320 -0.001 0.000 0.258 243 K C 0.354 176.906 176.600 -0.080 0.000 1.010 243 K CA -0.349 55.767 56.287 -0.286 0.000 0.929 243 K CB 1.096 33.343 32.500 -0.422 0.000 0.998 243 K HN 0.313 nan 8.250 nan 0.000 0.479 244 L N 2.733 123.994 121.223 0.063 0.000 2.472 244 L HA 0.248 4.587 4.340 -0.001 0.000 0.260 244 L C -1.864 175.040 176.870 0.056 0.000 1.209 244 L CA -1.842 53.056 54.840 0.096 0.000 0.817 244 L CB 0.345 42.489 42.059 0.142 0.000 1.106 244 L HN 0.510 nan 8.230 nan 0.000 0.479 245 P HA 0.097 nan 4.420 nan 0.000 0.285 245 P C -0.172 177.138 177.300 0.017 0.000 1.259 245 P CA -0.571 62.540 63.100 0.018 0.000 0.794 245 P CB 0.671 32.377 31.700 0.010 0.000 0.940 246 E N 2.007 122.220 120.200 0.021 0.000 2.331 246 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 246 E C 0.641 177.238 176.600 -0.004 0.000 1.008 246 E CA 1.281 57.688 56.400 0.012 0.000 0.843 246 E CB -0.640 29.070 29.700 0.018 0.000 0.761 246 E HN 0.421 nan 8.360 nan 0.000 0.507 247 N N 0.719 119.419 118.700 0.001 0.000 2.104 247 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 247 N C 1.833 177.336 175.510 -0.013 0.000 1.024 247 N CA 1.712 54.763 53.050 0.003 0.000 0.853 247 N CB -0.068 38.427 38.487 0.012 0.000 1.008 247 N HN 0.091 nan 8.380 nan 0.000 0.424 248 V N 1.189 121.081 119.914 -0.037 0.000 2.346 248 V HA -0.120 4.000 4.120 -0.001 0.000 0.244 248 V C 2.473 178.469 176.094 -0.163 0.000 1.037 248 V CA 0.969 63.214 62.300 -0.093 0.000 1.029 248 V CB -0.518 31.238 31.823 -0.111 0.000 0.663 248 V HN 0.085 nan 8.190 nan 0.000 0.454 249 V N 0.200 120.029 119.914 -0.140 0.000 2.370 249 V HA -0.385 3.735 4.120 -0.001 0.000 0.252 249 V C 2.470 178.489 176.094 -0.125 0.000 1.068 249 V CA 2.305 64.501 62.300 -0.173 0.000 1.061 249 V CB -0.990 30.753 31.823 -0.133 0.000 0.656 249 V HN 0.594 nan 8.190 nan 0.000 0.455 250 Q N -0.298 119.461 119.800 -0.068 0.000 2.230 250 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 250 Q C 2.131 178.130 176.000 -0.002 0.000 0.963 250 Q CA 1.248 57.031 55.803 -0.032 0.000 0.866 250 Q CB -0.187 28.545 28.738 -0.011 0.000 0.931 250 Q HN 0.663 nan 8.270 nan 0.000 0.452 251 N N 0.582 119.281 118.700 -0.001 0.000 2.135 251 N HA -0.058 4.682 4.740 -0.001 0.000 0.186 251 N C 1.695 177.301 175.510 0.160 0.000 1.027 251 N CA 0.965 54.070 53.050 0.092 0.000 0.849 251 N CB -0.093 38.476 38.487 0.137 0.000 1.002 251 N HN 0.212 nan 8.380 nan 0.000 0.425 252 I N 0.342 120.897 120.570 -0.025 0.000 2.127 252 I HA -0.237 3.933 4.170 -0.001 0.000 0.241 252 I C 1.974 178.228 176.117 0.228 0.000 1.075 252 I CA 0.964 62.255 61.300 -0.015 0.000 1.334 252 I CB -0.428 37.299 38.000 -0.454 0.000 1.040 252 I HN -0.069 nan 8.210 nan 0.000 0.405 253 V N 0.636 120.588 119.914 0.064 0.000 2.261 253 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 253 V C 2.552 178.662 176.094 0.026 0.000 1.047 253 V CA 1.601 63.925 62.300 0.039 0.000 1.015 253 V CB -0.753 31.051 31.823 -0.031 0.000 0.642 253 V HN 0.327 nan 8.190 nan 0.000 0.446 254 K N 0.116 120.536 120.400 0.032 0.000 2.049 254 K HA -0.306 4.014 4.320 -0.001 0.000 0.219 254 K C 2.186 178.789 176.600 0.005 0.000 1.056 254 K CA 2.339 58.633 56.287 0.011 0.000 0.946 254 K CB -0.513 32.016 32.500 0.048 0.000 0.723 254 K HN 0.585 nan 8.250 nan 0.000 0.453 255 E N -0.331 119.944 120.200 0.125 0.000 2.110 255 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 255 E C 1.883 178.367 176.600 -0.193 0.000 0.988 255 E CA 0.913 57.394 56.400 0.134 0.000 0.804 255 E CB -0.021 29.988 29.700 0.515 0.000 0.745 255 E HN 0.355 nan 8.360 nan 0.000 0.458 256 A N 0.362 123.037 122.820 -0.241 0.000 1.908 256 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 256 A C 2.386 179.702 177.584 -0.447 0.000 1.181 256 A CA 1.557 53.219 52.037 -0.625 0.000 0.627 256 A CB -0.725 18.083 19.000 -0.320 0.000 0.818 256 A HN 0.202 nan 8.150 nan 0.000 0.445 257 V N -0.229 119.523 119.914 -0.270 0.000 2.295 257 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 257 V C 2.636 178.550 176.094 -0.300 0.000 1.049 257 V CA 2.385 64.533 62.300 -0.252 0.000 1.024 257 V CB -0.726 30.984 31.823 -0.187 0.000 0.648 257 V HN 0.600 nan 8.190 nan 0.000 0.447 258 E N 0.144 120.186 120.200 -0.264 0.000 2.051 258 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 258 E C 2.139 178.523 176.600 -0.361 0.000 0.991 258 E CA 1.327 57.576 56.400 -0.251 0.000 0.799 258 E CB -0.565 29.040 29.700 -0.158 0.000 0.748 258 E HN 0.322 nan 8.360 nan 0.000 0.449 259 V N 0.642 120.296 119.914 -0.432 0.000 2.261 259 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 259 V C 2.384 177.820 176.094 -1.098 0.000 1.047 259 V CA 2.198 64.166 62.300 -0.553 0.000 1.015 259 V CB -0.505 31.014 31.823 -0.507 0.000 0.642 259 V HN 0.303 nan 8.190 nan 0.000 0.446 260 E N 0.433 120.064 120.200 -0.949 0.000 2.085 260 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 260 E C 2.240 178.263 176.600 -0.962 0.000 0.994 260 E CA 1.645 57.398 56.400 -1.078 0.000 0.801 260 E CB -0.273 29.181 29.700 -0.410 0.000 0.743 260 E HN 0.497 nan 8.360 nan 0.000 0.453 261 R N -0.146 119.996 120.500 -0.596 0.000 2.092 261 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 261 R C 2.492 178.580 176.300 -0.353 0.000 1.119 261 R CA 1.313 57.194 56.100 -0.365 0.000 0.970 261 R CB -0.409 29.734 30.300 -0.262 0.000 0.864 261 R HN 0.301 nan 8.270 nan 0.000 0.440 262 S N 0.028 115.448 115.700 -0.466 0.000 2.528 262 S HA -0.122 4.347 4.470 -0.001 0.000 0.244 262 S C 1.435 175.972 174.600 -0.105 0.000 0.982 262 S CA 0.829 58.864 58.200 -0.274 0.000 0.953 262 S CB -0.524 62.535 63.200 -0.234 0.000 0.754 262 S HN 0.293 nan 8.310 nan 0.000 0.529 263 F N 1.537 121.359 119.950 -0.213 0.000 2.213 263 F HA 0.197 4.723 4.527 -0.001 0.000 0.272 263 F C 2.148 177.820 175.800 -0.214 0.000 1.095 263 F CA -0.333 57.470 58.000 -0.327 0.000 1.128 263 F CB -0.493 38.248 39.000 -0.433 0.000 1.091 263 F HN 0.143 nan 8.300 nan 0.000 0.530 264 I N -0.405 120.215 120.570 0.084 0.000 2.614 264 I HA -0.111 4.058 4.170 -0.001 0.000 0.258 264 I C 1.473 177.614 176.117 0.040 0.000 1.189 264 I CA 0.151 61.508 61.300 0.095 0.000 1.462 264 I CB -1.838 36.251 38.000 0.147 0.000 1.092 264 I HN 0.206 nan 8.210 nan 0.000 0.442 265 C N -0.326 118.963 119.300 -0.019 0.000 3.070 265 C HA 0.323 4.782 4.460 -0.001 0.000 0.280 265 C C 2.128 177.092 174.990 -0.043 0.000 1.264 265 C CA 0.035 59.033 59.018 -0.034 0.000 1.690 265 C CB -0.509 27.201 27.740 -0.051 0.000 2.049 265 C HN 0.589 nan 8.230 nan 0.000 0.636 266 E N 0.899 121.070 120.200 -0.049 0.000 3.249 266 E HA 0.106 4.455 4.350 -0.001 0.000 0.184 266 E C 2.042 178.615 176.600 -0.045 0.000 1.163 266 E CA 0.861 57.231 56.400 -0.049 0.000 1.353 266 E CB -0.526 29.135 29.700 -0.064 0.000 1.466 266 E HN 0.092 nan 8.360 nan 0.000 0.502 267 S N -0.139 115.530 115.700 -0.051 0.000 2.348 267 S HA 0.008 4.478 4.470 -0.001 0.000 0.221 267 S C 0.365 174.904 174.600 -0.102 0.000 1.033 267 S CA 1.125 59.278 58.200 -0.080 0.000 1.010 267 S CB -0.080 63.056 63.200 -0.106 0.000 0.891 267 S HN 0.226 nan 8.310 nan 0.000 0.442 268 L N 2.561 123.730 121.223 -0.090 0.000 2.442 268 L HA 0.461 4.801 4.340 -0.001 0.000 0.261 268 L C -3.011 173.946 176.870 0.144 0.000 1.000 268 L CA -2.230 52.590 54.840 -0.032 0.000 0.882 268 L CB 1.539 43.499 42.059 -0.163 0.000 1.207 268 L HN -0.124 nan 8.230 nan 0.000 0.443 269 P HA 0.150 nan 4.420 nan 0.000 0.282 269 P C 0.935 178.268 177.300 0.055 0.000 1.262 269 P CA -0.438 62.706 63.100 0.073 0.000 0.773 269 P CB 0.737 32.440 31.700 0.004 0.000 0.879 270 C N 0.995 120.278 119.300 -0.027 0.000 2.422 270 C HA -0.088 4.371 4.460 -0.001 0.000 0.286 270 C C 1.763 176.521 174.990 -0.386 0.000 1.412 270 C CA 0.432 59.255 59.018 -0.324 0.000 1.786 270 C CB -1.783 25.820 27.740 -0.228 0.000 1.835 270 C HN 0.449 nan 8.230 nan 0.000 0.533 271 D N -0.145 120.126 120.400 -0.214 0.000 2.417 271 D HA 0.024 4.664 4.640 -0.001 0.000 0.240 271 D C 0.330 176.518 176.300 -0.186 0.000 1.062 271 D CA 0.697 54.583 54.000 -0.190 0.000 0.959 271 D CB -0.246 40.493 40.800 -0.102 0.000 0.877 271 D HN 0.579 nan 8.370 nan 0.000 0.528 272 L N 0.445 121.524 121.223 -0.240 0.000 2.376 272 L HA 0.164 4.504 4.340 -0.001 0.000 0.274 272 L C 0.183 176.926 176.870 -0.212 0.000 1.418 272 L CA -0.056 54.682 54.840 -0.170 0.000 0.658 272 L CB 0.164 42.181 42.059 -0.070 0.000 0.914 272 L HN 0.088 nan 8.230 nan 0.000 0.522 273 I N -3.051 117.266 120.570 -0.421 0.000 4.082 273 I HA 0.739 4.908 4.170 -0.001 0.000 0.337 273 I C 1.129 177.116 176.117 -0.217 0.000 1.352 273 I CA 0.603 61.692 61.300 -0.352 0.000 1.097 273 I CB 0.715 38.313 38.000 -0.671 0.000 1.048 273 I HN 0.380 nan 8.210 nan 0.000 0.393 274 G N 1.175 109.787 108.800 -0.314 0.000 2.318 274 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.172 274 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.172 274 G C 0.112 174.659 174.900 -0.588 0.000 1.002 274 G CA -0.361 44.676 45.100 -0.105 0.000 0.697 274 G HN 0.176 nan 8.290 nan 0.000 0.483 275 M N 0.556 119.550 119.600 -1.009 0.000 2.245 275 M HA 0.343 4.823 4.480 -0.001 0.000 0.292 275 M C 0.130 176.175 176.300 -0.426 0.000 1.176 275 M CA -0.530 54.171 55.300 -0.998 0.000 1.035 275 M CB 0.846 32.856 32.600 -0.983 0.000 1.440 275 M HN 0.183 nan 8.290 nan 0.000 0.494 276 N N 0.136 118.702 118.700 -0.223 0.000 2.408 276 N HA 0.129 4.868 4.740 -0.001 0.000 0.280 276 N C 0.099 175.588 175.510 -0.035 0.000 1.002 276 N CA 0.102 53.105 53.050 -0.077 0.000 0.907 276 N CB 1.753 40.246 38.487 0.011 0.000 1.161 276 N HN 0.571 nan 8.380 nan 0.000 0.488 277 S N 3.228 118.898 115.700 -0.051 0.000 2.383 277 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 277 S C 1.681 176.275 174.600 -0.010 0.000 1.030 277 S CA 1.112 59.292 58.200 -0.033 0.000 1.002 277 S CB 0.065 63.241 63.200 -0.040 0.000 0.829 277 S HN 0.580 nan 8.310 nan 0.000 0.467 278 R N 0.957 121.452 120.500 -0.009 0.000 2.073 278 R HA 0.134 4.474 4.340 -0.001 0.000 0.229 278 R C 2.309 178.610 176.300 0.002 0.000 1.120 278 R CA 0.689 56.784 56.100 -0.008 0.000 0.967 278 R CB -1.351 28.945 30.300 -0.008 0.000 0.862 278 R HN 0.415 nan 8.270 nan 0.000 0.436 279 L N 0.498 121.733 121.223 0.019 0.000 2.046 279 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 279 L C 2.533 179.440 176.870 0.062 0.000 1.077 279 L CA 1.232 56.061 54.840 -0.017 0.000 0.747 279 L CB -0.374 41.691 42.059 0.010 0.000 0.896 279 L HN 0.145 nan 8.230 nan 0.000 0.432 280 M N -0.248 119.466 119.600 0.190 0.000 2.082 280 M HA -0.263 4.216 4.480 -0.001 0.000 0.258 280 M C 2.561 178.950 176.300 0.149 0.000 1.071 280 M CA 2.252 57.690 55.300 0.231 0.000 1.103 280 M CB -0.562 32.114 32.600 0.127 0.000 1.307 280 M HN 0.111 nan 8.290 nan 0.000 0.409 281 S N -0.585 115.142 115.700 0.044 0.000 2.407 281 S HA -0.283 4.186 4.470 -0.001 0.000 0.235 281 S C 1.986 176.555 174.600 -0.053 0.000 1.036 281 S CA 2.037 60.218 58.200 -0.032 0.000 1.013 281 S CB -0.570 62.583 63.200 -0.078 0.000 0.820 281 S HN 0.767 nan 8.310 nan 0.000 0.476 282 Q N -1.201 118.596 119.800 -0.006 0.000 2.187 282 Q HA -0.151 4.189 4.340 -0.001 0.000 0.199 282 Q C 1.913 177.969 176.000 0.093 0.000 0.957 282 Q CA 1.248 57.065 55.803 0.023 0.000 0.857 282 Q CB -0.420 28.347 28.738 0.048 0.000 0.929 282 Q HN 0.774 nan 8.270 nan 0.000 0.453 283 Y N 1.454 121.762 120.300 0.013 0.000 2.128 283 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 283 Y C 1.883 177.881 175.900 0.163 0.000 1.154 283 Y CA 1.630 59.798 58.100 0.114 0.000 1.149 283 Y CB -0.222 38.347 38.460 0.182 0.000 0.976 283 Y HN 0.131 nan 8.280 nan 0.000 0.505 284 I N 0.965 121.558 120.570 0.038 0.000 2.091 284 I HA -0.329 3.841 4.170 -0.001 0.000 0.239 284 I C 2.325 178.353 176.117 -0.147 0.000 1.061 284 I CA 1.811 63.048 61.300 -0.105 0.000 1.317 284 I CB -1.696 36.248 38.000 -0.094 0.000 1.031 284 I HN 0.357 nan 8.210 nan 0.000 0.401 285 E N 0.557 120.685 120.200 -0.120 0.000 2.086 285 E HA -0.302 4.047 4.350 -0.001 0.000 0.205 285 E C 2.251 178.840 176.600 -0.019 0.000 1.027 285 E CA 1.934 58.278 56.400 -0.093 0.000 0.830 285 E CB -0.849 28.785 29.700 -0.110 0.000 0.751 285 E HN 0.554 nan 8.360 nan 0.000 0.456 286 F N 2.278 122.176 119.950 -0.087 0.000 2.095 286 F HA -0.232 4.294 4.527 -0.000 0.000 0.298 286 F C 2.303 177.998 175.800 -0.174 0.000 1.104 286 F CA 1.321 59.261 58.000 -0.100 0.000 1.232 286 F CB -0.374 38.577 39.000 -0.081 0.000 0.987 286 F HN -0.222 nan 8.300 nan 0.000 0.475 287 V N 1.246 120.854 119.914 -0.510 0.000 2.252 287 V HA -0.371 3.748 4.120 -0.001 0.000 0.249 287 V C 2.877 178.728 176.094 -0.406 0.000 1.056 287 V CA 2.202 64.156 62.300 -0.577 0.000 1.022 287 V CB -1.829 29.704 31.823 -0.484 0.000 0.641 287 V HN 0.559 nan 8.190 nan 0.000 0.445 288 A N -0.306 122.350 122.820 -0.273 0.000 1.902 288 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 288 A C 2.000 179.465 177.584 -0.198 0.000 1.181 288 A CA 2.025 53.946 52.037 -0.193 0.000 0.623 288 A CB -0.722 18.188 19.000 -0.151 0.000 0.818 288 A HN 0.560 nan 8.150 nan 0.000 0.443 289 D N -0.572 119.695 120.400 -0.221 0.000 2.106 289 D HA -0.186 4.454 4.640 -0.001 0.000 0.191 289 D C 2.060 178.213 176.300 -0.245 0.000 0.997 289 D CA 1.278 55.151 54.000 -0.211 0.000 0.834 289 D CB -0.386 40.306 40.800 -0.180 0.000 0.956 289 D HN 0.399 nan 8.370 nan 0.000 0.448 290 R N 0.229 120.487 120.500 -0.403 0.000 2.105 290 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 290 R C 2.433 178.619 176.300 -0.190 0.000 1.135 290 R CA 0.528 56.424 56.100 -0.340 0.000 0.967 290 R CB -0.419 29.582 30.300 -0.498 0.000 0.861 290 R HN 0.254 nan 8.270 nan 0.000 0.442 291 L N 0.377 121.492 121.223 -0.180 0.000 2.005 291 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 291 L C 2.100 178.916 176.870 -0.090 0.000 1.072 291 L CA 1.029 55.806 54.840 -0.106 0.000 0.744 291 L CB -0.279 41.724 42.059 -0.093 0.000 0.895 291 L HN 0.241 nan 8.230 nan 0.000 0.433 292 L N 0.177 121.339 121.223 -0.101 0.000 2.081 292 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 292 L C 2.738 179.579 176.870 -0.049 0.000 1.080 292 L CA 1.685 56.478 54.840 -0.078 0.000 0.754 292 L CB -1.409 40.602 42.059 -0.080 0.000 0.893 292 L HN 0.392 nan 8.230 nan 0.000 0.433 293 E N -1.458 118.709 120.200 -0.054 0.000 2.072 293 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 293 E C 2.384 178.979 176.600 -0.008 0.000 0.985 293 E CA 1.316 57.701 56.400 -0.024 0.000 0.801 293 E CB -1.008 28.676 29.700 -0.026 0.000 0.750 293 E HN 0.496 nan 8.360 nan 0.000 0.452 294 c N 1.013 119.602 118.600 -0.018 0.000 2.411 294 c HA -0.068 4.502 4.570 -0.001 0.000 0.279 294 c C 2.532 176.631 174.090 0.015 0.000 1.288 294 c CA 0.474 56.806 56.329 0.005 0.000 1.764 294 c CB -1.106 41.404 42.510 0.000 0.000 1.974 294 c HN 0.325 nan 8.230 nan 0.000 0.498 295 L N 0.382 121.605 121.223 -0.002 0.000 2.591 295 L HA 0.220 4.559 4.340 -0.001 0.000 0.228 295 L C 1.688 178.622 176.870 0.105 0.000 1.133 295 L CA 0.948 55.803 54.840 0.026 0.000 0.880 295 L CB -0.593 41.410 42.059 -0.092 0.000 1.033 295 L HN 0.561 nan 8.230 nan 0.000 0.450 296 G N -0.184 108.652 108.800 0.059 0.000 2.204 296 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 296 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 296 G C -0.181 174.752 174.900 0.055 0.000 1.062 296 G CA -0.114 45.022 45.100 0.060 0.000 0.798 296 G HN 0.306 nan 8.290 nan 0.000 0.496 297 C N -0.082 119.236 119.300 0.029 0.000 2.971 297 C HA 0.900 5.359 4.460 -0.001 0.000 0.310 297 C C 1.021 176.014 174.990 0.005 0.000 1.285 297 C CA -0.078 58.951 59.018 0.018 0.000 1.593 297 C CB 1.627 29.371 27.740 0.006 0.000 2.076 297 C HN 1.266 nan 8.230 nan 0.000 0.472 298 S N 1.465 117.172 115.700 0.011 0.000 2.593 298 S HA 0.325 4.795 4.470 -0.001 0.000 0.269 298 S C -0.199 174.393 174.600 -0.012 0.000 1.334 298 S CA -0.186 58.026 58.200 0.020 0.000 1.015 298 S CB 0.320 63.547 63.200 0.044 0.000 0.912 298 S HN 0.676 nan 8.310 nan 0.000 0.541 299 K N 0.272 120.654 120.400 -0.030 0.000 2.202 299 K HA 0.343 4.663 4.320 -0.001 0.000 0.238 299 K C 0.175 176.624 176.600 -0.250 0.000 1.070 299 K CA -0.367 55.812 56.287 -0.180 0.000 0.859 299 K CB 0.097 32.420 32.500 -0.295 0.000 1.140 299 K HN 0.492 nan 8.250 nan 0.000 0.515 300 V N -1.102 118.577 119.914 -0.392 0.000 3.188 300 V HA 0.019 4.139 4.120 -0.001 0.000 0.258 300 V C -0.210 175.821 176.094 -0.106 0.000 1.702 300 V CA 0.010 62.206 62.300 -0.173 0.000 1.020 300 V CB 0.362 32.159 31.823 -0.043 0.000 0.884 300 V HN 0.740 nan 8.190 nan 0.000 0.399 301 F N 0.715 120.450 119.950 -0.359 0.000 2.859 301 F HA 0.447 4.974 4.527 -0.001 0.000 0.324 301 F C 0.622 176.350 175.800 -0.121 0.000 1.158 301 F CA -0.556 57.352 58.000 -0.154 0.000 1.147 301 F CB 0.071 39.020 39.000 -0.085 0.000 1.137 301 F HN 0.315 nan 8.300 nan 0.000 0.516 302 H N 0.610 119.657 119.070 -0.038 0.000 1.613 302 H HA -0.077 4.479 4.556 -0.001 0.000 0.303 302 H C -0.271 175.004 175.328 -0.089 0.000 0.700 302 H CA 0.978 56.991 56.048 -0.058 0.000 1.155 302 H CB -1.104 28.601 29.762 -0.096 0.000 1.378 302 H HN 0.216 nan 8.280 nan 0.000 0.247 303 S N 2.645 118.422 115.700 0.128 0.000 2.575 303 S HA 0.468 4.937 4.470 -0.001 0.000 0.278 303 S C -0.167 174.538 174.600 0.174 0.000 1.139 303 S CA -1.497 56.791 58.200 0.147 0.000 0.954 303 S CB 2.589 65.977 63.200 0.313 0.000 1.054 303 S HN 0.265 nan 8.310 nan 0.000 0.483 304 K N 1.488 121.931 120.400 0.072 0.000 2.136 304 K HA 0.281 4.600 4.320 -0.001 0.000 0.237 304 K C 0.023 176.527 176.600 -0.161 0.000 1.048 304 K CA -0.573 55.717 56.287 0.005 0.000 0.880 304 K CB 0.205 32.687 32.500 -0.030 0.000 1.105 304 K HN 0.566 nan 8.250 nan 0.000 0.507 305 N N 3.247 121.740 118.700 -0.345 0.000 2.416 305 N HA -0.001 4.739 4.740 -0.001 0.000 0.271 305 N C -1.496 173.757 175.510 -0.428 0.000 1.245 305 N CA -0.892 51.800 53.050 -0.597 0.000 0.940 305 N CB 0.459 38.619 38.487 -0.545 0.000 1.175 305 N HN 0.267 nan 8.380 nan 0.000 0.483 306 P HA -0.046 nan 4.420 nan 0.000 0.219 306 P C -0.515 176.260 177.300 -0.875 0.000 1.150 306 P CA 1.070 63.756 63.100 -0.690 0.000 0.814 306 P CB 0.256 31.425 31.700 -0.884 0.000 0.787 307 F N 0.397 120.093 119.950 -0.423 0.000 2.507 307 F HA 0.287 4.813 4.527 -0.001 0.000 0.328 307 F C 1.349 176.742 175.800 -0.677 0.000 1.136 307 F CA -1.108 56.446 58.000 -0.743 0.000 0.930 307 F CB 0.801 38.773 39.000 -1.713 0.000 1.166 307 F HN -0.233 nan 8.300 nan 0.000 0.436 308 N N 2.258 120.832 118.700 -0.210 0.000 2.376 308 N HA -0.066 4.674 4.740 -0.001 0.000 0.177 308 N C 0.502 176.007 175.510 -0.007 0.000 1.024 308 N CA 0.052 53.054 53.050 -0.080 0.000 0.893 308 N CB -0.089 38.421 38.487 0.039 0.000 0.980 308 N HN 0.596 nan 8.380 nan 0.000 0.439 309 W N 0.000 121.322 121.300 0.036 0.000 2.388 309 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 309 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 309 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 309 W HN 0.000 nan 8.180 nan 0.000 0.535