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 1qd5_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LQEHDNPFTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DSNGRSDPTS RSWNRLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.628 177.584 0.073 0.000 1.274 13 A CA 0.000 52.075 52.037 0.063 0.000 0.836 13 A CB 0.000 19.033 19.000 0.055 0.000 0.831 14 V N 2.010 121.963 119.914 0.065 0.000 3.865 14 V HA -0.183 3.938 4.120 0.002 0.000 0.463 14 V C 0.267 176.427 176.094 0.110 0.000 0.682 14 V CA 1.023 63.373 62.300 0.082 0.000 1.913 14 V CB -1.652 30.223 31.823 0.085 0.000 2.326 14 V HN 0.773 nan 8.190 nan 0.000 0.496 15 R N 3.502 124.077 120.500 0.126 0.000 2.537 15 R HA 0.338 4.679 4.340 0.002 0.000 0.281 15 R C 1.549 178.008 176.300 0.264 0.000 0.988 15 R CA 1.149 57.369 56.100 0.200 0.000 1.077 15 R CB 0.032 30.470 30.300 0.230 0.000 0.932 15 R HN 1.694 nan 8.270 nan 0.000 0.409 16 G N 1.814 110.761 108.800 0.245 0.000 2.186 16 G HA2 -0.363 3.598 3.960 0.002 0.000 0.266 16 G HA3 -0.363 3.598 3.960 0.002 0.000 0.266 16 G C 0.244 175.201 174.900 0.095 0.000 0.982 16 G CA 0.648 45.854 45.100 0.177 0.000 0.670 16 G HN 0.603 nan 8.290 nan 0.000 0.533 17 S N 0.131 115.895 115.700 0.106 0.000 2.494 17 S HA 0.498 4.969 4.470 0.002 0.000 0.312 17 S C 1.934 176.582 174.600 0.079 0.000 1.121 17 S CA -0.189 58.062 58.200 0.085 0.000 1.068 17 S CB -0.139 63.119 63.200 0.096 0.000 1.141 17 S HN 0.302 nan 8.310 nan 0.000 0.527 18 I N 4.999 125.596 120.570 0.045 0.000 2.142 18 I HA -0.184 3.987 4.170 0.002 0.000 0.240 18 I C 1.843 178.017 176.117 0.094 0.000 1.078 18 I CA 0.951 62.282 61.300 0.052 0.000 1.343 18 I CB -0.198 37.772 38.000 -0.051 0.000 1.046 18 I HN 0.611 nan 8.210 nan 0.000 0.405 19 I N 1.178 121.803 120.570 0.091 0.000 2.226 19 I HA -0.244 3.927 4.170 0.002 0.000 0.245 19 I C 2.855 179.014 176.117 0.069 0.000 1.100 19 I CA 1.708 63.068 61.300 0.100 0.000 1.374 19 I CB -1.681 36.388 38.000 0.114 0.000 1.057 19 I HN 0.182 nan 8.210 nan 0.000 0.413 20 A N 0.848 123.715 122.820 0.078 0.000 1.972 20 A HA -0.248 4.073 4.320 0.002 0.000 0.219 20 A C 2.149 179.780 177.584 0.078 0.000 1.169 20 A CA 2.063 54.143 52.037 0.072 0.000 0.635 20 A CB -0.918 18.130 19.000 0.080 0.000 0.810 20 A HN 0.479 nan 8.150 nan 0.000 0.446 21 N N -0.464 118.298 118.700 0.104 0.000 2.188 21 N HA -0.080 4.661 4.740 0.002 0.000 0.184 21 N C 1.690 177.290 175.510 0.150 0.000 1.018 21 N CA 1.803 54.950 53.050 0.163 0.000 0.858 21 N CB -0.334 38.276 38.487 0.205 0.000 0.989 21 N HN 0.498 nan 8.380 nan 0.000 0.426 22 M N -0.386 119.194 119.600 -0.033 0.000 2.296 22 M HA -0.053 4.428 4.480 0.002 0.000 0.265 22 M C 1.572 177.675 176.300 -0.328 0.000 1.064 22 M CA 0.894 55.925 55.300 -0.448 0.000 1.109 22 M CB -0.099 32.315 32.600 -0.311 0.000 1.396 22 M HN 0.196 nan 8.290 nan 0.000 0.430 23 L N -0.593 120.571 121.223 -0.098 0.000 2.217 23 L HA -0.089 4.252 4.340 0.002 0.000 0.211 23 L C 1.280 178.151 176.870 0.001 0.000 1.107 23 L CA 0.316 55.130 54.840 -0.044 0.000 0.783 23 L CB -0.362 41.696 42.059 -0.001 0.000 0.919 23 L HN 0.248 nan 8.230 nan 0.000 0.442 24 Q N 1.657 121.485 119.800 0.046 0.000 2.286 24 Q HA -0.002 4.339 4.340 0.002 0.000 0.265 24 Q C -0.014 176.029 176.000 0.071 0.000 1.080 24 Q CA 0.198 56.052 55.803 0.086 0.000 0.906 24 Q CB 0.405 29.224 28.738 0.134 0.000 1.227 24 Q HN 0.098 nan 8.270 nan 0.000 0.409 25 E N 3.164 123.407 120.200 0.071 0.000 2.360 25 E HA 0.017 4.367 4.350 0.002 0.000 0.269 25 E C -0.955 175.732 176.600 0.145 0.000 1.022 25 E CA -0.103 56.346 56.400 0.082 0.000 0.887 25 E CB 0.532 30.279 29.700 0.077 0.000 0.990 25 E HN 0.660 nan 8.360 nan 0.000 0.426 26 H N 2.945 122.094 119.070 0.132 0.000 2.473 26 H HA 0.036 4.593 4.556 0.002 0.000 0.327 26 H C 0.016 175.365 175.328 0.034 0.000 1.105 26 H CA -0.748 55.318 56.048 0.030 0.000 1.280 26 H CB 1.633 31.347 29.762 -0.080 0.000 1.450 26 H HN 0.665 nan 8.280 nan 0.000 0.492 27 D N 1.049 121.537 120.400 0.147 0.000 2.117 27 D HA -0.156 4.485 4.640 0.002 0.000 0.198 27 D C 0.397 176.744 176.300 0.080 0.000 0.982 27 D CA 0.803 54.856 54.000 0.089 0.000 0.828 27 D CB 0.261 41.096 40.800 0.058 0.000 0.967 27 D HN 0.350 nan 8.370 nan 0.000 0.464 28 N N -0.433 118.310 118.700 0.072 0.000 2.414 28 N HA 0.132 4.873 4.740 0.002 0.000 0.256 28 N C -2.133 173.431 175.510 0.091 0.000 1.029 28 N CA -1.840 51.262 53.050 0.087 0.000 0.948 28 N CB 1.604 40.134 38.487 0.072 0.000 1.102 28 N HN -0.107 nan 8.380 nan 0.000 0.496 29 P HA -0.024 nan 4.420 nan 0.000 0.223 29 P C 0.286 177.469 177.300 -0.195 0.000 1.144 29 P CA 1.046 64.096 63.100 -0.083 0.000 0.783 29 P CB 0.024 31.601 31.700 -0.205 0.000 0.771 30 F N -2.003 117.979 119.950 0.052 0.000 2.765 30 F HA 0.093 4.621 4.527 0.002 0.000 0.302 30 F C 0.826 176.632 175.800 0.011 0.000 1.111 30 F CA 0.436 58.462 58.000 0.043 0.000 1.359 30 F CB -0.630 38.382 39.000 0.021 0.000 1.097 30 F HN -0.324 nan 8.300 nan 0.000 0.577 31 T N 3.373 117.981 114.554 0.091 0.000 2.782 31 T HA 0.352 4.703 4.350 0.002 0.000 0.298 31 T C 0.463 175.131 174.700 -0.053 0.000 0.944 31 T CA -0.147 61.911 62.100 -0.069 0.000 1.001 31 T CB 0.052 68.741 68.868 -0.299 0.000 0.932 31 T HN -0.048 nan 8.240 nan 0.000 0.524 32 L N 2.580 123.784 121.223 -0.032 0.000 2.490 32 L HA 0.471 4.812 4.340 0.002 0.000 0.245 32 L C -0.382 176.411 176.870 -0.128 0.000 1.185 32 L CA -0.937 53.895 54.840 -0.015 0.000 0.813 32 L CB 0.393 42.453 42.059 0.003 0.000 1.233 32 L HN 0.510 nan 8.230 nan 0.000 0.489 33 Y N -0.075 120.243 120.300 0.030 0.000 2.409 33 Y HA 0.390 4.941 4.550 0.001 0.000 0.339 33 Y C -2.135 173.783 175.900 0.031 0.000 1.033 33 Y CA -2.692 55.454 58.100 0.077 0.000 1.094 33 Y CB 0.861 39.352 38.460 0.052 0.000 1.210 33 Y HN 0.275 nan 8.280 nan 0.000 0.456 34 P HA 0.088 nan 4.420 nan 0.000 0.285 34 P C -0.730 176.693 177.300 0.205 0.000 1.259 34 P CA 0.006 63.199 63.100 0.156 0.000 0.794 34 P CB 1.899 33.667 31.700 0.113 0.000 0.940 35 Y N 2.894 123.234 120.300 0.066 0.000 2.435 35 Y HA 0.207 4.758 4.550 0.001 0.000 0.251 35 Y C 1.039 176.968 175.900 0.050 0.000 1.077 35 Y CA 0.837 58.976 58.100 0.065 0.000 1.243 35 Y CB -0.232 38.270 38.460 0.071 0.000 1.107 35 Y HN 0.245 nan 8.280 nan 0.000 0.496 36 D N -0.221 120.246 120.400 0.112 0.000 2.469 36 D HA 0.151 4.792 4.640 0.002 0.000 0.278 36 D C -0.428 175.905 176.300 0.054 0.000 1.231 36 D CA 0.551 54.563 54.000 0.019 0.000 1.075 36 D CB 1.082 41.954 40.800 0.120 0.000 1.121 36 D HN 0.340 nan 8.370 nan 0.000 0.571 37 T N -0.922 113.673 114.554 0.068 0.000 2.868 37 T HA 0.347 4.698 4.350 0.002 0.000 0.292 37 T C 0.054 174.789 174.700 0.059 0.000 1.028 37 T CA -0.721 61.428 62.100 0.080 0.000 1.059 37 T CB 0.588 69.521 68.868 0.108 0.000 0.991 37 T HN 0.236 nan 8.240 nan 0.000 0.531 38 N N 1.950 120.685 118.700 0.058 0.000 2.442 38 N HA 0.430 5.171 4.740 0.002 0.000 0.274 38 N C -1.510 174.050 175.510 0.082 0.000 1.002 38 N CA -0.468 52.583 53.050 0.001 0.000 0.910 38 N CB 1.895 40.393 38.487 0.018 0.000 1.244 38 N HN 0.856 nan 8.380 nan 0.000 0.492 39 Y N 0.171 120.493 120.300 0.037 0.000 2.670 39 Y HA 0.733 5.284 4.550 0.002 0.000 0.334 39 Y C -1.825 174.149 175.900 0.123 0.000 1.185 39 Y CA -1.358 56.784 58.100 0.069 0.000 1.053 39 Y CB 1.222 39.727 38.460 0.076 0.000 1.298 39 Y HN 0.220 nan 8.280 nan 0.000 0.459 40 L N 3.909 125.363 121.223 0.386 0.000 2.568 40 L HA 0.638 4.979 4.340 0.002 0.000 0.262 40 L C -1.512 175.489 176.870 0.219 0.000 0.980 40 L CA -0.804 54.186 54.840 0.249 0.000 0.882 40 L CB 1.182 43.290 42.059 0.081 0.000 1.198 40 L HN 0.771 nan 8.230 nan 0.000 0.425 41 I N 0.204 120.907 120.570 0.221 0.000 2.646 41 I HA 0.546 4.717 4.170 0.002 0.000 0.299 41 I C -1.233 174.865 176.117 -0.031 0.000 1.036 41 I CA -0.922 60.450 61.300 0.119 0.000 1.074 41 I CB 1.885 39.961 38.000 0.128 0.000 1.258 41 I HN 0.440 nan 8.210 nan 0.000 0.430 42 Y N 3.235 123.578 120.300 0.072 0.000 2.365 42 Y HA 0.422 4.973 4.550 0.002 0.000 0.340 42 Y C 1.079 176.999 175.900 0.034 0.000 1.016 42 Y CA -0.058 58.064 58.100 0.038 0.000 1.196 42 Y CB 1.381 39.847 38.460 0.009 0.000 1.167 42 Y HN 0.720 nan 8.280 nan 0.000 0.509 43 T N 0.296 114.942 114.554 0.154 0.000 2.927 43 T HA 0.680 5.031 4.350 0.002 0.000 0.286 43 T C -0.902 173.869 174.700 0.119 0.000 1.040 43 T CA -0.978 61.197 62.100 0.126 0.000 1.010 43 T CB 2.111 71.060 68.868 0.135 0.000 1.177 43 T HN 0.410 nan 8.240 nan 0.000 0.546 44 Q N 0.388 120.250 119.800 0.104 0.000 2.296 44 Q HA 0.472 4.813 4.340 0.002 0.000 0.254 44 Q C -0.980 175.076 176.000 0.092 0.000 0.936 44 Q CA -0.305 55.551 55.803 0.088 0.000 0.834 44 Q CB 2.045 30.820 28.738 0.061 0.000 1.340 44 Q HN 0.964 nan 8.270 nan 0.000 0.428 45 T N 0.933 115.548 114.554 0.102 0.000 2.928 45 T HA 0.428 4.779 4.350 0.002 0.000 0.284 45 T C 1.096 175.841 174.700 0.076 0.000 1.008 45 T CA 0.395 62.556 62.100 0.102 0.000 1.057 45 T CB 0.892 69.835 68.868 0.126 0.000 1.018 45 T HN 0.742 nan 8.240 nan 0.000 0.493 46 S N 2.315 118.049 115.700 0.058 0.000 2.387 46 S HA 0.052 4.523 4.470 0.002 0.000 0.226 46 S C 0.379 175.008 174.600 0.048 0.000 1.026 46 S CA 0.533 58.753 58.200 0.032 0.000 0.972 46 S CB -0.053 63.143 63.200 -0.006 0.000 0.814 46 S HN 0.741 nan 8.310 nan 0.000 0.477 47 D N -0.331 120.123 120.400 0.089 0.000 2.990 47 D HA 0.536 5.177 4.640 0.002 0.000 0.227 47 D C -1.909 174.585 176.300 0.323 0.000 1.249 47 D CA -0.542 53.564 54.000 0.177 0.000 0.891 47 D CB 1.858 42.745 40.800 0.146 0.000 1.647 47 D HN 0.187 nan 8.370 nan 0.000 0.530 48 L N 3.562 124.901 121.223 0.193 0.000 2.282 48 L HA 0.478 4.819 4.340 0.002 0.000 0.288 48 L C -0.342 176.384 176.870 -0.240 0.000 1.033 48 L CA -0.537 54.324 54.840 0.035 0.000 0.807 48 L CB 1.132 43.208 42.059 0.028 0.000 1.209 48 L HN 0.314 nan 8.230 nan 0.000 0.423 49 N N 4.085 122.331 118.700 -0.756 0.000 2.434 49 N HA 0.048 4.789 4.740 0.002 0.000 0.273 49 N C 0.509 175.691 175.510 -0.547 0.000 1.210 49 N CA 0.411 52.778 53.050 -1.138 0.000 0.992 49 N CB 0.319 37.829 38.487 -1.628 0.000 1.355 49 N HN 0.637 nan 8.380 nan 0.000 0.495 50 K N 1.591 121.770 120.400 -0.367 0.000 2.262 50 K HA -0.062 4.259 4.320 0.002 0.000 0.200 50 K C 1.173 177.599 176.600 -0.289 0.000 1.049 50 K CA 0.355 56.475 56.287 -0.277 0.000 0.979 50 K CB 0.318 32.713 32.500 -0.176 0.000 0.773 50 K HN 0.352 nan 8.250 nan 0.000 0.474 51 E N 1.698 121.733 120.200 -0.275 0.000 2.085 51 E HA -0.188 4.163 4.350 0.002 0.000 0.194 51 E C 1.697 178.139 176.600 -0.264 0.000 0.994 51 E CA 1.698 57.961 56.400 -0.228 0.000 0.801 51 E CB -0.084 29.508 29.700 -0.180 0.000 0.743 51 E HN 0.288 nan 8.360 nan 0.000 0.453 52 A N 0.552 123.175 122.820 -0.328 0.000 1.930 52 A HA 0.016 4.337 4.320 0.002 0.000 0.215 52 A C 2.051 179.396 177.584 -0.399 0.000 1.176 52 A CA 1.134 52.978 52.037 -0.321 0.000 0.632 52 A CB -0.576 18.228 19.000 -0.326 0.000 0.819 52 A HN 0.466 nan 8.150 nan 0.000 0.445 53 I N -3.857 116.429 120.570 -0.474 0.000 3.858 53 I HA 0.483 4.654 4.170 0.002 0.000 0.325 53 I C 1.554 177.264 176.117 -0.680 0.000 1.403 53 I CA 0.413 61.269 61.300 -0.740 0.000 1.169 53 I CB 0.018 37.645 38.000 -0.621 0.000 1.077 53 I HN 0.088 nan 8.210 nan 0.000 0.403 54 A N 1.965 124.517 122.820 -0.448 0.000 2.024 54 A HA -0.197 4.124 4.320 0.002 0.000 0.220 54 A C 2.537 179.945 177.584 -0.293 0.000 1.164 54 A CA 2.107 53.953 52.037 -0.319 0.000 0.643 54 A CB -0.734 18.132 19.000 -0.224 0.000 0.806 54 A HN 0.708 nan 8.150 nan 0.000 0.451 55 S N -1.462 114.025 115.700 -0.355 0.000 2.474 55 S HA -0.030 4.441 4.470 0.002 0.000 0.235 55 S C 0.457 174.994 174.600 -0.104 0.000 0.997 55 S CA 0.138 58.203 58.200 -0.224 0.000 0.949 55 S CB -0.540 62.534 63.200 -0.210 0.000 0.766 55 S HN 0.404 nan 8.310 nan 0.000 0.517 56 Y N 3.556 123.698 120.300 -0.265 0.000 2.346 56 Y HA 0.233 4.784 4.550 0.002 0.000 0.330 56 Y C 1.506 177.220 175.900 -0.309 0.000 1.178 56 Y CA -1.675 56.215 58.100 -0.349 0.000 1.331 56 Y CB 0.258 38.250 38.460 -0.780 0.000 1.253 56 Y HN 0.244 nan 8.280 nan 0.000 0.529 57 D N 1.123 121.547 120.400 0.039 0.000 2.312 57 D HA -0.167 4.474 4.640 0.002 0.000 0.211 57 D C 1.204 177.574 176.300 0.115 0.000 0.964 57 D CA 0.856 54.901 54.000 0.074 0.000 0.877 57 D CB -0.323 40.557 40.800 0.134 0.000 0.924 57 D HN 0.812 nan 8.370 nan 0.000 0.515 58 W N -0.333 121.031 121.300 0.107 0.000 3.220 58 W HA 0.633 5.294 4.660 0.002 0.000 0.328 58 W C 1.309 177.881 176.519 0.088 0.000 1.205 58 W CA -0.032 57.362 57.345 0.083 0.000 1.773 58 W CB -0.463 29.040 29.460 0.072 0.000 1.086 58 W HN -0.014 nan 8.180 nan 0.000 0.622 59 A N 2.048 124.643 122.820 -0.374 0.000 1.927 59 A HA -0.275 4.046 4.320 0.002 0.000 0.220 59 A C 2.020 179.532 177.584 -0.120 0.000 1.185 59 A CA 2.220 54.019 52.037 -0.396 0.000 0.639 59 A CB -0.622 18.149 19.000 -0.382 0.000 0.820 59 A HN 0.170 nan 8.150 nan 0.000 0.451 60 E N 0.104 120.280 120.200 -0.039 0.000 2.152 60 E HA -0.101 4.250 4.350 0.002 0.000 0.192 60 E C 0.630 177.266 176.600 0.060 0.000 0.983 60 E CA 0.912 57.313 56.400 0.002 0.000 0.818 60 E CB -0.416 29.286 29.700 0.004 0.000 0.758 60 E HN 0.637 nan 8.360 nan 0.000 0.467 61 N N 0.594 119.370 118.700 0.126 0.000 2.322 61 N HA 0.107 4.848 4.740 0.002 0.000 0.216 61 N C -0.475 175.162 175.510 0.212 0.000 1.144 61 N CA 0.093 53.233 53.050 0.151 0.000 0.830 61 N CB 0.330 38.911 38.487 0.157 0.000 1.034 61 N HN 0.008 nan 8.380 nan 0.000 0.484 62 A N 0.991 123.952 122.820 0.236 0.000 2.451 62 A HA 0.204 4.525 4.320 0.002 0.000 0.266 62 A C 0.587 178.273 177.584 0.171 0.000 1.119 62 A CA -0.268 51.950 52.037 0.302 0.000 0.786 62 A CB 0.320 19.480 19.000 0.267 0.000 1.061 62 A HN 0.113 nan 8.150 nan 0.000 0.503 63 R N 2.191 122.781 120.500 0.150 0.000 2.459 63 R HA 0.193 4.534 4.340 0.002 0.000 0.281 63 R C 0.298 176.655 176.300 0.094 0.000 1.050 63 R CA -0.402 55.753 56.100 0.091 0.000 1.055 63 R CB 1.077 31.409 30.300 0.053 0.000 1.045 63 R HN 0.738 nan 8.270 nan 0.000 0.495 64 K N 1.037 121.482 120.400 0.076 0.000 2.487 64 K HA -0.031 4.290 4.320 0.002 0.000 0.192 64 K C 0.081 176.733 176.600 0.087 0.000 1.027 64 K CA 0.573 56.910 56.287 0.082 0.000 1.054 64 K CB 0.147 32.689 32.500 0.070 0.000 0.824 64 K HN 0.579 nan 8.250 nan 0.000 0.510 65 D N 1.366 121.810 120.400 0.073 0.000 2.303 65 D HA 0.195 4.836 4.640 0.002 0.000 0.236 65 D C -0.628 175.714 176.300 0.070 0.000 1.068 65 D CA -0.288 53.755 54.000 0.073 0.000 0.830 65 D CB 1.447 42.277 40.800 0.050 0.000 1.109 65 D HN -0.036 nan 8.370 nan 0.000 0.496 66 E N 0.762 121.021 120.200 0.098 0.000 2.367 66 E HA 0.359 4.710 4.350 0.002 0.000 0.273 66 E C -0.897 175.729 176.600 0.044 0.000 0.903 66 E CA -1.251 55.194 56.400 0.076 0.000 0.764 66 E CB 2.765 32.571 29.700 0.177 0.000 1.252 66 E HN 0.190 nan 8.360 nan 0.000 0.446 67 V N 2.444 122.331 119.914 -0.045 0.000 2.408 67 V HA 0.165 4.286 4.120 0.002 0.000 0.267 67 V C 0.039 176.126 176.094 -0.011 0.000 1.047 67 V CA -0.115 62.112 62.300 -0.122 0.000 0.937 67 V CB 0.589 32.280 31.823 -0.220 0.000 0.999 67 V HN 0.474 nan 8.190 nan 0.000 0.472 68 K N 6.049 126.409 120.400 -0.066 0.000 2.206 68 K HA 0.672 4.993 4.320 0.002 0.000 0.264 68 K C -1.180 175.386 176.600 -0.057 0.000 0.967 68 K CA -0.506 55.630 56.287 -0.252 0.000 0.844 68 K CB 1.402 33.730 32.500 -0.286 0.000 1.099 68 K HN 0.566 nan 8.250 nan 0.000 0.441 69 F N 0.358 120.117 119.950 -0.319 0.000 2.626 69 F HA 0.447 4.975 4.527 0.002 0.000 0.311 69 F C -1.430 174.040 175.800 -0.550 0.000 1.088 69 F CA -0.964 56.834 58.000 -0.337 0.000 0.949 69 F CB 1.614 40.511 39.000 -0.172 0.000 1.322 69 F HN 0.474 nan 8.300 nan 0.000 0.461 70 Q N 2.672 122.178 119.800 -0.490 0.000 2.304 70 Q HA 0.640 4.981 4.340 0.002 0.000 0.270 70 Q C -2.337 173.536 176.000 -0.212 0.000 1.035 70 Q CA -1.058 54.450 55.803 -0.493 0.000 0.781 70 Q CB 2.623 30.873 28.738 -0.814 0.000 1.261 70 Q HN 0.939 nan 8.270 nan 0.000 0.444 71 L N 2.396 123.579 121.223 -0.067 0.000 2.341 71 L HA 0.739 5.080 4.340 0.002 0.000 0.278 71 L C -1.469 175.388 176.870 -0.020 0.000 1.005 71 L CA 0.118 54.964 54.840 0.009 0.000 0.818 71 L CB 2.229 44.358 42.059 0.117 0.000 1.259 71 L HN 0.527 nan 8.230 nan 0.000 0.418 72 S N 5.273 120.994 115.700 0.035 0.000 2.720 72 S HA 0.776 5.247 4.470 0.002 0.000 0.278 72 S C -1.310 173.363 174.600 0.122 0.000 1.172 72 S CA -0.492 57.756 58.200 0.080 0.000 1.019 72 S CB 0.447 63.715 63.200 0.114 0.000 1.049 72 S HN 0.610 nan 8.310 nan 0.000 0.483 73 L N 3.031 124.324 121.223 0.117 0.000 2.371 73 L HA 0.955 5.296 4.340 0.002 0.000 0.262 73 L C -0.230 176.557 176.870 -0.137 0.000 1.006 73 L CA -0.928 53.890 54.840 -0.037 0.000 0.818 73 L CB 2.140 44.087 42.059 -0.186 0.000 1.354 73 L HN 0.683 nan 8.230 nan 0.000 0.415 74 A N 1.442 124.136 122.820 -0.211 0.000 2.365 74 A HA 0.886 5.206 4.320 0.002 0.000 0.318 74 A C -1.467 175.910 177.584 -0.344 0.000 1.091 74 A CA -0.310 51.680 52.037 -0.078 0.000 0.763 74 A CB 0.847 20.007 19.000 0.267 0.000 1.248 74 A HN 0.474 nan 8.150 nan 0.000 0.442 75 F N 2.828 122.846 119.950 0.113 0.000 2.500 75 F HA 0.402 4.929 4.527 0.001 0.000 0.349 75 F C -2.267 173.486 175.800 -0.079 0.000 1.127 75 F CA -2.348 55.682 58.000 0.049 0.000 0.998 75 F CB 2.172 41.195 39.000 0.038 0.000 1.237 75 F HN 0.302 nan 8.300 nan 0.000 0.439 76 P HA 0.149 nan 4.420 nan 0.000 0.275 76 P C 0.352 177.650 177.300 -0.003 0.000 1.276 76 P CA 0.093 63.135 63.100 -0.097 0.000 0.782 76 P CB 1.172 32.727 31.700 -0.243 0.000 0.851 77 L N 1.508 122.728 121.223 -0.005 0.000 2.307 77 L HA 0.227 4.568 4.340 0.002 0.000 0.211 77 L C 0.628 177.579 176.870 0.135 0.000 1.099 77 L CA 0.764 55.626 54.840 0.036 0.000 0.816 77 L CB -0.043 42.021 42.059 0.008 0.000 0.952 77 L HN 0.444 nan 8.230 nan 0.000 0.455 78 W N 1.456 122.690 121.300 -0.109 0.000 3.028 78 W HA 0.310 4.971 4.660 0.001 0.000 0.315 78 W C -0.873 175.586 176.519 -0.100 0.000 1.062 78 W CA -1.481 55.808 57.345 -0.092 0.000 1.226 78 W CB 0.594 30.002 29.460 -0.088 0.000 1.100 78 W HN -0.158 nan 8.180 nan 0.000 0.364 79 R N 2.049 122.726 120.500 0.294 0.000 2.539 79 R HA 0.467 4.808 4.340 0.002 0.000 0.275 79 R C 1.232 177.621 176.300 0.148 0.000 1.077 79 R CA 0.657 56.831 56.100 0.124 0.000 1.097 79 R CB 0.667 31.007 30.300 0.068 0.000 1.018 79 R HN 0.813 nan 8.270 nan 0.000 0.483 80 G N 2.154 110.956 108.800 0.002 0.000 2.203 80 G HA2 -0.304 3.657 3.960 0.002 0.000 0.263 80 G HA3 -0.304 3.657 3.960 0.002 0.000 0.263 80 G C 0.651 175.487 174.900 -0.107 0.000 1.012 80 G CA 0.554 45.647 45.100 -0.011 0.000 0.749 80 G HN 0.759 nan 8.290 nan 0.000 0.512 81 I N -0.967 119.376 120.570 -0.378 0.000 2.264 81 I HA 0.009 4.180 4.170 0.002 0.000 0.248 81 I C 1.330 177.192 176.117 -0.426 0.000 1.111 81 I CA 1.398 62.219 61.300 -0.798 0.000 1.382 81 I CB 0.064 37.314 38.000 -1.250 0.000 1.060 81 I HN 0.262 nan 8.210 nan 0.000 0.418 82 L N 1.408 122.475 121.223 -0.260 0.000 2.892 82 L HA 0.438 4.779 4.340 0.002 0.000 0.251 82 L C 0.165 177.064 176.870 0.048 0.000 1.339 82 L CA -0.151 54.650 54.840 -0.064 0.000 0.900 82 L CB 0.305 42.401 42.059 0.063 0.000 1.246 82 L HN 0.428 nan 8.230 nan 0.000 0.524 83 G N 1.035 109.841 108.800 0.009 0.000 2.757 83 G HA2 -0.175 3.786 3.960 0.002 0.000 0.638 83 G HA3 -0.175 3.786 3.960 0.002 0.000 0.638 83 G C -3.012 171.913 174.900 0.043 0.000 1.344 83 G CA -1.241 43.887 45.100 0.047 0.000 0.855 83 G HN 0.175 nan 8.290 nan 0.000 0.537 84 P HA 0.245 nan 4.420 nan 0.000 0.269 84 P C 0.472 177.808 177.300 0.061 0.000 1.215 84 P CA 0.411 63.538 63.100 0.046 0.000 0.780 84 P CB 0.260 31.986 31.700 0.044 0.000 0.898 85 N N -1.752 116.974 118.700 0.043 0.000 2.782 85 N HA -0.129 4.612 4.740 0.002 0.000 0.251 85 N C -0.340 175.193 175.510 0.038 0.000 1.101 85 N CA 1.332 54.415 53.050 0.055 0.000 0.764 85 N CB -1.639 36.898 38.487 0.083 0.000 1.122 85 N HN 0.607 nan 8.380 nan 0.000 0.561 86 S N -1.592 114.070 115.700 -0.064 0.000 2.638 86 S HA 0.854 5.325 4.470 0.002 0.000 0.302 86 S C -0.347 174.086 174.600 -0.279 0.000 1.096 86 S CA -0.516 57.491 58.200 -0.322 0.000 0.953 86 S CB 3.587 66.527 63.200 -0.432 0.000 1.107 86 S HN 0.280 nan 8.310 nan 0.000 0.503 87 V N 1.545 121.238 119.914 -0.369 0.000 3.023 87 V HA 0.457 4.578 4.120 0.002 0.000 0.294 87 V C -1.785 174.155 176.094 -0.256 0.000 1.324 87 V CA -0.896 61.266 62.300 -0.231 0.000 0.979 87 V CB 2.028 33.781 31.823 -0.117 0.000 1.093 87 V HN 1.052 nan 8.190 nan 0.000 0.434 88 L N 6.109 127.196 121.223 -0.227 0.000 2.259 88 L HA 0.821 5.162 4.340 0.002 0.000 0.288 88 L C 0.288 176.992 176.870 -0.276 0.000 1.051 88 L CA 0.496 55.192 54.840 -0.239 0.000 0.824 88 L CB 0.452 42.413 42.059 -0.163 0.000 1.206 88 L HN 0.907 nan 8.230 nan 0.000 0.429 89 G N 3.332 111.772 108.800 -0.600 0.000 2.685 89 G HA2 0.818 4.779 3.960 0.002 0.000 0.298 89 G HA3 0.818 4.779 3.960 0.002 0.000 0.298 89 G C -1.560 172.737 174.900 -1.005 0.000 1.277 89 G CA -0.322 44.308 45.100 -0.783 0.000 0.986 89 G HN 0.805 nan 8.290 nan 0.000 0.487 90 A N -0.537 121.993 122.820 -0.483 0.000 2.539 90 A HA 0.917 5.238 4.320 0.002 0.000 0.296 90 A C -0.241 177.504 177.584 0.268 0.000 1.073 90 A CA 0.012 51.986 52.037 -0.105 0.000 0.700 90 A CB 1.739 20.751 19.000 0.020 0.000 1.296 90 A HN 2.043 nan 8.150 nan 0.000 0.405 91 S N -0.140 115.754 115.700 0.324 0.000 2.579 91 S HA 0.743 5.214 4.470 0.002 0.000 0.272 91 S C -1.504 173.298 174.600 0.336 0.000 1.141 91 S CA -0.566 57.782 58.200 0.247 0.000 0.843 91 S CB 1.533 64.545 63.200 -0.313 0.000 1.122 91 S HN 1.591 nan 8.310 nan 0.000 0.468 92 Y N 0.882 121.311 120.300 0.216 0.000 2.354 92 Y HA 0.626 5.177 4.550 0.002 0.000 0.330 92 Y C -1.073 174.916 175.900 0.148 0.000 1.011 92 Y CA -0.236 57.994 58.100 0.216 0.000 1.099 92 Y CB 2.056 40.713 38.460 0.329 0.000 1.179 92 Y HN 0.890 nan 8.280 nan 0.000 0.442 93 T N 6.621 120.863 114.554 -0.520 0.000 2.812 93 T HA 0.361 4.712 4.350 0.002 0.000 0.282 93 T C -1.324 172.993 174.700 -0.638 0.000 0.990 93 T CA -0.679 61.174 62.100 -0.413 0.000 0.960 93 T CB 1.395 70.184 68.868 -0.132 0.000 0.948 93 T HN 0.637 nan 8.240 nan 0.000 0.438 94 Q N 2.530 122.033 119.800 -0.496 0.000 2.304 94 Q HA 0.435 4.776 4.340 0.002 0.000 0.270 94 Q C -1.403 174.392 176.000 -0.342 0.000 1.035 94 Q CA -0.776 54.785 55.803 -0.403 0.000 0.781 94 Q CB 1.226 29.820 28.738 -0.239 0.000 1.261 94 Q HN 0.492 nan 8.270 nan 0.000 0.444 95 K N 2.004 122.175 120.400 -0.380 0.000 2.323 95 K HA 0.548 4.869 4.320 0.002 0.000 0.259 95 K C -1.255 174.923 176.600 -0.703 0.000 0.947 95 K CA -0.543 55.409 56.287 -0.559 0.000 0.819 95 K CB 2.113 34.405 32.500 -0.346 0.000 1.109 95 K HN 0.436 nan 8.250 nan 0.000 0.429 96 S N 1.852 116.858 115.700 -1.157 0.000 2.538 96 S HA 0.453 4.924 4.470 0.002 0.000 0.288 96 S C -1.234 172.890 174.600 -0.793 0.000 1.108 96 S CA -0.884 56.815 58.200 -0.835 0.000 0.971 96 S CB 1.062 63.674 63.200 -0.980 0.000 1.041 96 S HN 0.433 nan 8.310 nan 0.000 0.483 97 W N 2.645 123.895 121.300 -0.082 0.000 2.376 97 W HA 0.359 5.020 4.660 0.002 0.000 0.312 97 W C -1.199 175.344 176.519 0.040 0.000 1.060 97 W CA -0.669 56.676 57.345 0.000 0.000 1.221 97 W CB 1.460 30.936 29.460 0.027 0.000 1.281 97 W HN 0.620 nan 8.180 nan 0.000 0.456 98 W N 4.768 125.956 121.300 -0.187 0.000 2.600 98 W HA 0.303 4.964 4.660 0.002 0.000 0.325 98 W C -0.041 176.293 176.519 -0.309 0.000 1.034 98 W CA -1.275 55.745 57.345 -0.543 0.000 1.226 98 W CB 1.335 30.274 29.460 -0.868 0.000 1.379 98 W HN 0.256 nan 8.180 nan 0.000 0.466 99 Q N 6.636 126.371 119.800 -0.109 0.000 3.247 99 Q HA -0.012 4.329 4.340 0.002 0.000 0.326 99 Q C 1.510 177.236 176.000 -0.456 0.000 1.402 99 Q CA -0.150 55.519 55.803 -0.223 0.000 0.994 99 Q CB 0.323 28.917 28.738 -0.240 0.000 1.647 99 Q HN 0.615 nan 8.270 nan 0.000 0.523 100 L N 1.218 121.953 121.223 -0.814 0.000 2.017 100 L HA -0.195 4.146 4.340 0.002 0.000 0.208 100 L C 2.020 178.600 176.870 -0.483 0.000 1.073 100 L CA 2.481 56.689 54.840 -1.053 0.000 0.745 100 L CB -0.737 40.521 42.059 -1.334 0.000 0.894 100 L HN 0.403 nan 8.230 nan 0.000 0.432 101 S N -0.280 115.240 115.700 -0.300 0.000 2.447 101 S HA -0.157 4.314 4.470 0.002 0.000 0.233 101 S C 1.274 175.795 174.600 -0.132 0.000 1.006 101 S CA 0.466 58.565 58.200 -0.167 0.000 0.957 101 S CB -0.804 62.337 63.200 -0.098 0.000 0.773 101 S HN 0.491 nan 8.310 nan 0.000 0.507 102 N N 2.412 121.024 118.700 -0.146 0.000 2.892 102 N HA 0.173 4.914 4.740 0.002 0.000 0.300 102 N C 0.821 176.273 175.510 -0.097 0.000 1.211 102 N CA 0.151 53.142 53.050 -0.099 0.000 1.158 102 N CB -0.321 38.105 38.487 -0.102 0.000 1.455 102 N HN 0.385 nan 8.380 nan 0.000 0.524 103 S N 1.213 116.868 115.700 -0.074 0.000 2.447 103 S HA -0.044 4.427 4.470 0.002 0.000 0.233 103 S C 1.418 176.001 174.600 -0.028 0.000 1.006 103 S CA 0.738 58.906 58.200 -0.054 0.000 0.957 103 S CB 0.084 63.258 63.200 -0.045 0.000 0.773 103 S HN 0.467 nan 8.310 nan 0.000 0.507 104 E N 1.078 121.268 120.200 -0.017 0.000 2.153 104 E HA -0.056 4.295 4.350 0.002 0.000 0.194 104 E C 1.096 177.706 176.600 0.015 0.000 0.988 104 E CA 0.838 57.241 56.400 0.006 0.000 0.811 104 E CB -0.172 29.540 29.700 0.020 0.000 0.746 104 E HN 0.565 nan 8.360 nan 0.000 0.466 105 E N 0.202 120.401 120.200 -0.002 0.000 2.437 105 E HA 0.153 4.504 4.350 0.002 0.000 0.195 105 E C -0.243 176.320 176.600 -0.061 0.000 1.029 105 E CA -0.333 56.064 56.400 -0.005 0.000 0.948 105 E CB 0.477 30.183 29.700 0.010 0.000 1.082 105 E HN -0.054 nan 8.360 nan 0.000 0.456 106 S N 0.277 115.956 115.700 -0.036 0.000 3.672 106 S HA -0.186 4.285 4.470 0.002 0.000 0.319 106 S C 0.088 174.676 174.600 -0.020 0.000 1.151 106 S CA 0.767 58.956 58.200 -0.018 0.000 0.911 106 S CB -1.752 61.450 63.200 0.002 0.000 0.939 106 S HN 0.346 nan 8.310 nan 0.000 0.524 107 S N 0.088 115.745 115.700 -0.072 0.000 3.436 107 S HA -0.150 4.321 4.470 0.002 0.000 0.393 107 S C -1.247 173.382 174.600 0.048 0.000 0.914 107 S CA 0.946 59.103 58.200 -0.072 0.000 1.317 107 S CB -0.940 62.240 63.200 -0.035 0.000 0.920 107 S HN 0.700 nan 8.310 nan 0.000 0.564 108 P HA 0.485 nan 4.420 nan 0.000 0.278 108 P C -0.328 176.882 177.300 -0.151 0.000 1.258 108 P CA -0.633 62.295 63.100 -0.285 0.000 0.811 108 P CB 0.559 31.682 31.700 -0.962 0.000 1.063 109 F N 0.930 120.818 119.950 -0.103 0.000 2.410 109 F HA 0.353 4.881 4.527 0.002 0.000 0.349 109 F C 2.128 177.995 175.800 0.111 0.000 1.117 109 F CA -0.198 57.814 58.000 0.021 0.000 1.104 109 F CB 1.392 40.347 39.000 -0.076 0.000 1.122 109 F HN 0.313 nan 8.300 nan 0.000 0.483 110 R N 1.656 122.385 120.500 0.382 0.000 2.100 110 R HA 0.050 4.391 4.340 0.002 0.000 0.220 110 R C -0.289 176.290 176.300 0.465 0.000 1.091 110 R CA 1.046 57.507 56.100 0.602 0.000 0.986 110 R CB 0.319 30.965 30.300 0.575 0.000 0.888 110 R HN 0.719 nan 8.270 nan 0.000 0.444 111 E N -0.858 119.591 120.200 0.414 0.000 2.378 111 E HA 0.245 4.596 4.350 0.002 0.000 0.283 111 E C -1.927 174.878 176.600 0.341 0.000 0.979 111 E CA -0.562 56.028 56.400 0.318 0.000 0.795 111 E CB 2.205 31.996 29.700 0.151 0.000 1.221 111 E HN 0.009 nan 8.360 nan 0.000 0.428 112 T N 3.320 117.955 114.554 0.135 0.000 2.921 112 T HA 0.495 4.846 4.350 0.002 0.000 0.297 112 T C -1.111 173.417 174.700 -0.286 0.000 1.013 112 T CA -0.822 61.191 62.100 -0.144 0.000 0.990 112 T CB 0.817 69.447 68.868 -0.397 0.000 1.023 112 T HN 0.453 nan 8.240 nan 0.000 0.447 113 N N 2.285 120.819 118.700 -0.277 0.000 2.518 113 N HA 0.339 5.080 4.740 0.002 0.000 0.254 113 N C -1.349 173.979 175.510 -0.302 0.000 0.979 113 N CA -0.544 52.397 53.050 -0.181 0.000 0.930 113 N CB 1.222 39.729 38.487 0.033 0.000 1.152 113 N HN 0.499 nan 8.380 nan 0.000 0.505 114 Y N 1.079 121.405 120.300 0.044 0.000 2.365 114 Y HA 0.171 4.721 4.550 0.002 0.000 0.340 114 Y C 0.634 176.549 175.900 0.025 0.000 1.016 114 Y CA -0.466 57.686 58.100 0.086 0.000 1.196 114 Y CB 0.718 39.324 38.460 0.243 0.000 1.167 114 Y HN 0.432 nan 8.280 nan 0.000 0.509 115 E N 6.442 126.660 120.200 0.030 0.000 3.108 115 E HA 0.265 4.616 4.350 0.002 0.000 0.228 115 E C -2.892 173.754 176.600 0.077 0.000 1.176 115 E CA -2.241 54.164 56.400 0.008 0.000 0.881 115 E CB 0.976 30.629 29.700 -0.078 0.000 1.354 115 E HN 0.341 nan 8.360 nan 0.000 0.400 116 P HA 0.166 nan 4.420 nan 0.000 0.282 116 P C -0.856 176.593 177.300 0.249 0.000 1.249 116 P CA -0.376 62.924 63.100 0.333 0.000 0.806 116 P CB 1.624 33.554 31.700 0.383 0.000 0.984 117 Q N 0.597 120.545 119.800 0.247 0.000 2.456 117 Q HA 0.651 4.992 4.340 0.002 0.000 0.283 117 Q C -1.415 174.772 176.000 0.311 0.000 1.084 117 Q CA -1.007 54.987 55.803 0.318 0.000 0.801 117 Q CB 2.484 31.421 28.738 0.332 0.000 1.434 117 Q HN 0.262 nan 8.270 nan 0.000 0.419 118 L N 2.831 124.258 121.223 0.340 0.000 2.404 118 L HA 0.634 4.975 4.340 0.002 0.000 0.272 118 L C -1.758 175.238 176.870 0.209 0.000 0.980 118 L CA -0.320 54.596 54.840 0.126 0.000 0.836 118 L CB 1.043 43.149 42.059 0.079 0.000 1.238 118 L HN 0.633 nan 8.230 nan 0.000 0.408 119 F N 3.667 123.667 119.950 0.083 0.000 2.692 119 F HA 0.813 5.341 4.527 0.002 0.000 0.320 119 F C -1.820 173.974 175.800 -0.009 0.000 1.123 119 F CA -1.318 56.707 58.000 0.042 0.000 0.961 119 F CB 1.248 40.314 39.000 0.110 0.000 1.383 119 F HN 0.209 nan 8.300 nan 0.000 0.483 120 L N 1.740 123.113 121.223 0.249 0.000 2.342 120 L HA 0.795 5.136 4.340 0.002 0.000 0.276 120 L C -0.178 176.772 176.870 0.134 0.000 0.997 120 L CA -0.413 54.454 54.840 0.044 0.000 0.838 120 L CB 1.118 43.190 42.059 0.021 0.000 1.224 120 L HN 0.984 nan 8.230 nan 0.000 0.416 121 G N 2.761 111.584 108.800 0.039 0.000 2.453 121 G HA2 0.702 4.663 3.960 0.002 0.000 0.323 121 G HA3 0.702 4.663 3.960 0.002 0.000 0.323 121 G C -1.566 173.165 174.900 -0.282 0.000 1.198 121 G CA -0.306 44.845 45.100 0.084 0.000 0.959 121 G HN 0.245 nan 8.290 nan 0.000 0.482 122 F N 0.050 120.068 119.950 0.114 0.000 2.569 122 F HA 0.624 5.152 4.527 0.001 0.000 0.312 122 F C 0.377 176.225 175.800 0.081 0.000 1.109 122 F CA -0.952 57.098 58.000 0.083 0.000 0.919 122 F CB 2.663 41.712 39.000 0.081 0.000 1.211 122 F HN 0.624 nan 8.300 nan 0.000 0.446 123 A N 2.115 125.068 122.820 0.221 0.000 2.260 123 A HA 0.668 4.989 4.320 0.002 0.000 0.312 123 A C 0.025 177.684 177.584 0.124 0.000 1.321 123 A CA -0.305 51.821 52.037 0.147 0.000 0.928 123 A CB -0.088 18.971 19.000 0.098 0.000 1.158 123 A HN 0.777 nan 8.150 nan 0.000 0.542 124 T N -1.356 113.262 114.554 0.107 0.000 2.919 124 T HA 0.652 5.003 4.350 0.002 0.000 0.282 124 T C -0.449 174.229 174.700 -0.037 0.000 1.020 124 T CA -0.396 61.702 62.100 -0.004 0.000 0.994 124 T CB 1.825 70.715 68.868 0.037 0.000 1.180 124 T HN 0.279 nan 8.240 nan 0.000 0.566 125 D N -0.468 119.812 120.400 -0.200 0.000 2.865 125 D HA 0.211 4.852 4.640 0.002 0.000 0.347 125 D C -1.232 175.022 176.300 -0.077 0.000 1.498 125 D CA -0.470 53.476 54.000 -0.090 0.000 0.787 125 D CB -0.254 40.497 40.800 -0.083 0.000 1.190 125 D HN 0.537 nan 8.370 nan 0.000 0.445 126 Y N 1.099 121.493 120.300 0.158 0.000 2.377 126 Y HA 0.266 4.817 4.550 0.002 0.000 0.330 126 Y C 1.245 177.284 175.900 0.231 0.000 1.108 126 Y CA -0.432 57.766 58.100 0.163 0.000 1.308 126 Y CB 0.677 39.286 38.460 0.249 0.000 1.216 126 Y HN -0.315 nan 8.280 nan 0.000 0.518 127 R N 3.646 124.288 120.500 0.237 0.000 2.308 127 R HA 0.223 4.564 4.340 0.002 0.000 0.305 127 R C -1.255 175.083 176.300 0.063 0.000 1.053 127 R CA -0.554 55.663 56.100 0.195 0.000 0.957 127 R CB 0.114 30.473 30.300 0.099 0.000 1.022 127 R HN 0.652 nan 8.270 nan 0.000 0.461 128 F N 0.906 120.967 119.950 0.185 0.000 2.597 128 F HA 0.285 4.813 4.527 0.002 0.000 0.336 128 F C 0.405 176.336 175.800 0.219 0.000 1.432 128 F CA -0.510 57.586 58.000 0.160 0.000 1.120 128 F CB 0.511 39.586 39.000 0.125 0.000 1.253 128 F HN 0.777 nan 8.300 nan 0.000 0.546 129 A N 0.373 123.344 122.820 0.252 0.000 2.475 129 A HA 0.161 4.482 4.320 0.002 0.000 0.295 129 A C 1.540 179.276 177.584 0.255 0.000 1.457 129 A CA 1.165 53.330 52.037 0.213 0.000 0.734 129 A CB -1.664 17.451 19.000 0.192 0.000 1.118 129 A HN 1.788 nan 8.150 nan 0.000 0.400 130 G N -2.207 106.708 108.800 0.192 0.000 2.345 130 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 130 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 130 G C 0.244 175.188 174.900 0.074 0.000 1.058 130 G CA 0.449 45.602 45.100 0.087 0.000 0.632 130 G HN 1.542 nan 8.290 nan 0.000 0.508 131 W N 1.438 122.828 121.300 0.149 0.000 2.183 131 W HA 0.644 5.305 4.660 0.001 0.000 0.348 131 W C 0.333 176.977 176.519 0.208 0.000 1.257 131 W CA 0.669 58.108 57.345 0.157 0.000 1.324 131 W CB 1.034 30.569 29.460 0.125 0.000 1.144 131 W HN 0.099 nan 8.180 nan 0.000 0.622 132 T N 2.913 117.734 114.554 0.446 0.000 2.949 132 T HA 0.217 4.568 4.350 0.002 0.000 0.300 132 T C -1.256 173.632 174.700 0.313 0.000 0.988 132 T CA -0.735 61.578 62.100 0.355 0.000 0.993 132 T CB 0.760 69.764 68.868 0.226 0.000 0.984 132 T HN 0.202 nan 8.240 nan 0.000 0.442 133 L N 4.810 126.246 121.223 0.355 0.000 2.485 133 L HA 0.334 4.675 4.340 0.002 0.000 0.279 133 L C 1.314 178.322 176.870 0.231 0.000 1.124 133 L CA 0.317 55.302 54.840 0.242 0.000 0.888 133 L CB 0.019 42.279 42.059 0.336 0.000 1.217 133 L HN 0.470 nan 8.230 nan 0.000 0.464 134 R N 2.028 122.628 120.500 0.166 0.000 2.128 134 R HA 0.222 4.563 4.340 0.002 0.000 0.211 134 R C -0.359 176.022 176.300 0.135 0.000 1.067 134 R CA 0.369 56.552 56.100 0.138 0.000 1.010 134 R CB 0.028 30.401 30.300 0.122 0.000 0.922 134 R HN 0.595 nan 8.270 nan 0.000 0.457 135 D N -0.389 120.088 120.400 0.128 0.000 2.646 135 D HA 0.352 4.993 4.640 0.002 0.000 0.245 135 D C -1.207 175.183 176.300 0.150 0.000 1.099 135 D CA -0.385 53.695 54.000 0.133 0.000 0.849 135 D CB 3.011 43.863 40.800 0.088 0.000 1.448 135 D HN -0.321 nan 8.370 nan 0.000 0.489 136 V N 2.073 122.110 119.914 0.204 0.000 2.462 136 V HA 0.354 4.475 4.120 0.002 0.000 0.288 136 V C -0.530 175.733 176.094 0.282 0.000 1.020 136 V CA -0.694 61.732 62.300 0.210 0.000 0.857 136 V CB 1.689 33.634 31.823 0.203 0.000 1.013 136 V HN 0.476 nan 8.190 nan 0.000 0.431 137 E N 5.138 125.462 120.200 0.206 0.000 2.248 137 E HA 0.746 5.097 4.350 0.002 0.000 0.267 137 E C -1.510 175.168 176.600 0.130 0.000 0.877 137 E CA -0.817 55.700 56.400 0.194 0.000 0.759 137 E CB 2.377 32.123 29.700 0.077 0.000 1.182 137 E HN 0.651 nan 8.360 nan 0.000 0.418 138 M N 3.613 123.271 119.600 0.097 0.000 2.267 138 M HA 0.612 5.093 4.480 0.002 0.000 0.289 138 M C -0.929 175.272 176.300 -0.167 0.000 1.043 138 M CA -0.341 54.902 55.300 -0.096 0.000 0.928 138 M CB 1.949 34.563 32.600 0.024 0.000 1.613 138 M HN 0.724 nan 8.290 nan 0.000 0.450 139 G N 2.043 110.480 108.800 -0.605 0.000 2.570 139 G HA2 0.366 4.327 3.960 0.002 0.000 0.310 139 G HA3 0.366 4.327 3.960 0.002 0.000 0.310 139 G C -2.750 172.047 174.900 -0.172 0.000 1.266 139 G CA -0.488 44.455 45.100 -0.261 0.000 0.825 139 G HN 0.606 nan 8.290 nan 0.000 0.483 140 Y N 1.406 121.751 120.300 0.075 0.000 2.377 140 Y HA 0.689 5.240 4.550 0.002 0.000 0.339 140 Y C -0.398 175.692 175.900 0.317 0.000 1.011 140 Y CA -1.000 57.203 58.100 0.171 0.000 1.093 140 Y CB 1.875 40.394 38.460 0.098 0.000 1.201 140 Y HN 0.544 nan 8.280 nan 0.000 0.455 141 N N 4.050 122.664 118.700 -0.143 0.000 2.346 141 N HA 0.159 4.900 4.740 0.002 0.000 0.289 141 N C -2.166 173.159 175.510 -0.308 0.000 1.027 141 N CA -0.413 52.571 53.050 -0.111 0.000 0.864 141 N CB 1.132 39.492 38.487 -0.211 0.000 1.370 141 N HN 0.910 nan 8.380 nan 0.000 0.481 142 H N 1.520 120.524 119.070 -0.110 0.000 2.466 142 H HA 0.478 5.035 4.556 0.002 0.000 0.338 142 H C -1.617 173.701 175.328 -0.017 0.000 1.091 142 H CA -0.332 55.690 56.048 -0.045 0.000 1.207 142 H CB 1.159 31.015 29.762 0.156 0.000 1.466 142 H HN 0.466 nan 8.280 nan 0.000 0.493 143 D N 2.909 122.950 120.400 -0.598 0.000 2.602 143 D HA 0.304 4.945 4.640 0.002 0.000 0.245 143 D C -1.353 174.801 176.300 -0.243 0.000 1.325 143 D CA -0.281 53.530 54.000 -0.315 0.000 0.952 143 D CB 1.027 41.773 40.800 -0.091 0.000 1.317 143 D HN 0.610 nan 8.370 nan 0.000 0.577 144 S N 2.213 117.803 115.700 -0.183 0.000 2.627 144 S HA 0.478 4.949 4.470 0.002 0.000 0.283 144 S C 0.307 175.023 174.600 0.195 0.000 1.127 144 S CA -0.876 57.333 58.200 0.016 0.000 0.863 144 S CB 1.400 64.638 63.200 0.063 0.000 1.121 144 S HN 0.289 nan 8.310 nan 0.000 0.479 145 N N 0.214 119.026 118.700 0.188 0.000 2.270 145 N HA 0.203 4.944 4.740 0.002 0.000 0.198 145 N C 1.169 176.910 175.510 0.385 0.000 1.117 145 N CA 0.368 53.560 53.050 0.236 0.000 0.845 145 N CB -0.448 38.116 38.487 0.129 0.000 0.980 145 N HN 1.615 nan 8.380 nan 0.000 0.486 146 G N 0.658 109.661 108.800 0.338 0.000 2.258 146 G HA2 -0.311 3.650 3.960 0.002 0.000 0.274 146 G HA3 -0.311 3.650 3.960 0.002 0.000 0.274 146 G C -0.245 174.757 174.900 0.171 0.000 1.021 146 G CA 0.140 45.366 45.100 0.210 0.000 0.798 146 G HN 0.355 nan 8.290 nan 0.000 0.507 147 R N -0.262 120.337 120.500 0.165 0.000 2.643 147 R HA 0.670 5.011 4.340 0.002 0.000 0.272 147 R C 0.265 176.632 176.300 0.112 0.000 0.995 147 R CA -0.474 55.717 56.100 0.153 0.000 1.032 147 R CB 1.295 31.706 30.300 0.185 0.000 1.126 147 R HN 0.196 nan 8.270 nan 0.000 0.505 148 S N 0.726 116.492 115.700 0.111 0.000 2.616 148 S HA 0.212 4.683 4.470 0.002 0.000 0.277 148 S C -0.360 174.283 174.600 0.071 0.000 1.234 148 S CA -0.860 57.388 58.200 0.081 0.000 1.028 148 S CB 0.940 64.185 63.200 0.076 0.000 0.988 148 S HN 0.333 nan 8.310 nan 0.000 0.522 149 D N 3.016 123.443 120.400 0.045 0.000 2.478 149 D HA 0.049 4.689 4.640 0.002 0.000 0.234 149 D C -1.198 175.112 176.300 0.016 0.000 1.154 149 D CA -0.562 53.452 54.000 0.024 0.000 0.874 149 D CB 0.333 41.142 40.800 0.016 0.000 1.198 149 D HN 0.344 nan 8.370 nan 0.000 0.455 150 P HA -0.037 nan 4.420 nan 0.000 0.251 150 P C 0.760 178.029 177.300 -0.051 0.000 1.223 150 P CA 0.534 63.612 63.100 -0.037 0.000 0.796 150 P CB 0.109 31.772 31.700 -0.062 0.000 1.068 151 T N -3.301 111.221 114.554 -0.053 0.000 3.317 151 T HA 0.103 4.454 4.350 0.002 0.000 0.250 151 T C 0.751 175.464 174.700 0.021 0.000 1.106 151 T CA -0.279 61.786 62.100 -0.059 0.000 0.986 151 T CB -0.796 68.016 68.868 -0.093 0.000 1.010 151 T HN -0.039 nan 8.240 nan 0.000 0.560 152 S N 1.116 116.831 115.700 0.025 0.000 2.465 152 S HA 0.598 5.069 4.470 0.002 0.000 0.279 152 S C -0.334 174.274 174.600 0.012 0.000 1.201 152 S CA -0.830 57.395 58.200 0.042 0.000 1.053 152 S CB 0.245 63.473 63.200 0.047 0.000 0.953 152 S HN 0.430 nan 8.310 nan 0.000 0.488 153 R N 2.169 122.675 120.500 0.011 0.000 2.599 153 R HA 0.741 5.082 4.340 0.002 0.000 0.295 153 R C -1.163 175.123 176.300 -0.024 0.000 0.963 153 R CA -0.352 55.716 56.100 -0.054 0.000 0.883 153 R CB 2.010 32.259 30.300 -0.084 0.000 1.171 153 R HN 0.596 nan 8.270 nan 0.000 0.450 154 S N 2.697 118.369 115.700 -0.048 0.000 2.556 154 S HA 0.750 5.221 4.470 0.002 0.000 0.280 154 S C -2.218 172.473 174.600 0.152 0.000 1.141 154 S CA -0.760 57.474 58.200 0.058 0.000 0.883 154 S CB 0.582 63.844 63.200 0.103 0.000 1.103 154 S HN 0.571 nan 8.310 nan 0.000 0.453 155 W N 3.216 124.429 121.300 -0.144 0.000 3.275 155 W HA 0.592 5.253 4.660 0.002 0.000 0.306 155 W C -2.194 174.249 176.519 -0.127 0.000 1.259 155 W CA -0.871 56.396 57.345 -0.130 0.000 1.194 155 W CB -0.130 29.215 29.460 -0.191 0.000 1.375 155 W HN 0.579 nan 8.180 nan 0.000 0.564 156 N N 2.461 121.099 118.700 -0.104 0.000 2.314 156 N HA 0.660 5.401 4.740 0.002 0.000 0.304 156 N C -0.893 174.328 175.510 -0.483 0.000 1.073 156 N CA -0.701 52.157 53.050 -0.321 0.000 0.822 156 N CB 2.600 41.044 38.487 -0.072 0.000 1.280 156 N HN 0.399 nan 8.380 nan 0.000 0.489 157 R N 0.512 120.619 120.500 -0.655 0.000 2.698 157 R HA 0.497 4.838 4.340 0.002 0.000 0.275 157 R C -1.247 174.915 176.300 -0.230 0.000 1.001 157 R CA -0.872 54.965 56.100 -0.438 0.000 0.896 157 R CB 1.957 31.831 30.300 -0.710 0.000 1.218 157 R HN 0.261 nan 8.270 nan 0.000 0.462 158 L N 3.294 124.552 121.223 0.057 0.000 2.307 158 L HA 0.516 4.857 4.340 0.002 0.000 0.284 158 L C -1.163 175.869 176.870 0.269 0.000 1.023 158 L CA -0.348 54.573 54.840 0.136 0.000 0.810 158 L CB 0.972 43.124 42.059 0.156 0.000 1.231 158 L HN 0.615 nan 8.230 nan 0.000 0.423 159 Y N 0.823 121.220 120.300 0.162 0.000 2.818 159 Y HA 0.895 5.446 4.550 0.002 0.000 0.322 159 Y C -1.065 174.942 175.900 0.179 0.000 1.323 159 Y CA -1.148 57.084 58.100 0.220 0.000 1.090 159 Y CB 1.549 40.155 38.460 0.244 0.000 1.328 159 Y HN 0.389 nan 8.280 nan 0.000 0.482 160 T N 1.907 116.658 114.554 0.328 0.000 2.971 160 T HA 0.449 4.799 4.350 0.002 0.000 0.304 160 T C -1.573 173.338 174.700 0.352 0.000 1.038 160 T CA -0.771 61.452 62.100 0.204 0.000 1.007 160 T CB 1.537 70.475 68.868 0.116 0.000 1.055 160 T HN 0.753 nan 8.240 nan 0.000 0.451 161 R N 3.392 124.078 120.500 0.309 0.000 2.409 161 R HA 0.659 5.000 4.340 0.002 0.000 0.313 161 R C -1.425 174.951 176.300 0.127 0.000 0.953 161 R CA -0.666 55.574 56.100 0.234 0.000 0.849 161 R CB 0.594 31.042 30.300 0.246 0.000 1.171 161 R HN 0.548 nan 8.270 nan 0.000 0.458 162 L N 4.887 126.154 121.223 0.073 0.000 2.322 162 L HA 0.564 4.905 4.340 0.002 0.000 0.281 162 L C -0.238 176.633 176.870 0.001 0.000 1.014 162 L CA -0.610 54.245 54.840 0.026 0.000 0.815 162 L CB 1.960 44.000 42.059 -0.033 0.000 1.247 162 L HN 0.500 nan 8.230 nan 0.000 0.421 163 M N 3.530 123.139 119.600 0.015 0.000 2.259 163 M HA 0.746 5.227 4.480 0.002 0.000 0.304 163 M C -1.623 174.702 176.300 0.042 0.000 1.019 163 M CA -0.308 55.001 55.300 0.015 0.000 0.922 163 M CB 1.922 34.533 32.600 0.019 0.000 1.600 163 M HN 0.718 nan 8.290 nan 0.000 0.433 164 A N 4.318 127.174 122.820 0.059 0.000 2.435 164 A HA 0.821 5.142 4.320 0.002 0.000 0.304 164 A C -1.309 176.500 177.584 0.376 0.000 1.064 164 A CA -0.623 51.516 52.037 0.171 0.000 0.727 164 A CB 1.583 20.608 19.000 0.042 0.000 1.284 164 A HN 0.834 nan 8.150 nan 0.000 0.415 165 E N 0.285 120.721 120.200 0.393 0.000 2.336 165 E HA 0.651 5.002 4.350 0.002 0.000 0.267 165 E C -0.849 175.805 176.600 0.089 0.000 0.906 165 E CA -0.907 55.671 56.400 0.296 0.000 0.781 165 E CB 1.635 31.449 29.700 0.190 0.000 1.261 165 E HN 0.534 nan 8.360 nan 0.000 0.436 166 N N 0.967 119.521 118.700 -0.244 0.000 2.701 166 N HA 0.344 5.085 4.740 0.002 0.000 0.258 166 N C 0.159 175.568 175.510 -0.168 0.000 1.262 166 N CA 0.256 53.003 53.050 -0.506 0.000 0.780 166 N CB 0.509 38.011 38.487 -1.641 0.000 1.380 166 N HN 0.907 nan 8.380 nan 0.000 0.548 167 G N 2.888 111.657 108.800 -0.051 0.000 2.620 167 G HA2 -0.427 3.534 3.960 0.002 0.000 0.315 167 G HA3 -0.427 3.534 3.960 0.002 0.000 0.315 167 G C 0.447 175.354 174.900 0.012 0.000 1.179 167 G CA 0.760 45.855 45.100 -0.008 0.000 0.971 167 G HN 0.656 nan 8.290 nan 0.000 0.544 168 N N 0.415 119.086 118.700 -0.048 0.000 2.398 168 N HA 0.254 4.995 4.740 0.002 0.000 0.188 168 N C 0.052 175.498 175.510 -0.107 0.000 1.122 168 N CA -0.078 52.834 53.050 -0.231 0.000 0.866 168 N CB 0.195 38.282 38.487 -0.668 0.000 0.970 168 N HN 0.466 nan 8.380 nan 0.000 0.462 169 W N 1.089 122.471 121.300 0.137 0.000 2.509 169 W HA 0.628 5.289 4.660 0.001 0.000 0.351 169 W C -0.345 176.227 176.519 0.090 0.000 1.107 169 W CA -0.718 56.737 57.345 0.185 0.000 1.264 169 W CB 1.109 30.603 29.460 0.056 0.000 1.312 169 W HN -0.229 nan 8.180 nan 0.000 0.608 170 L N 2.266 123.684 121.223 0.325 0.000 2.493 170 L HA 0.732 5.073 4.340 0.002 0.000 0.265 170 L C -1.712 175.281 176.870 0.204 0.000 0.954 170 L CA -0.738 54.130 54.840 0.045 0.000 0.844 170 L CB 1.617 43.230 42.059 -0.743 0.000 1.302 170 L HN 0.217 nan 8.230 nan 0.000 0.405 171 V N 3.781 123.822 119.914 0.212 0.000 2.709 171 V HA 0.543 4.664 4.120 0.002 0.000 0.308 171 V C -0.902 175.192 176.094 0.000 0.000 1.062 171 V CA -0.509 61.838 62.300 0.079 0.000 0.901 171 V CB 2.018 33.791 31.823 -0.084 0.000 1.003 171 V HN 0.777 nan 8.190 nan 0.000 0.425 172 E N 3.174 123.376 120.200 0.004 0.000 2.260 172 E HA 0.637 4.988 4.350 0.002 0.000 0.266 172 E C -1.889 174.731 176.600 0.033 0.000 0.887 172 E CA -0.390 56.012 56.400 0.004 0.000 0.777 172 E CB 2.273 31.977 29.700 0.008 0.000 1.205 172 E HN 0.467 nan 8.360 nan 0.000 0.414 173 V N 4.329 124.252 119.914 0.014 0.000 2.547 173 V HA 0.431 4.552 4.120 0.002 0.000 0.299 173 V C -0.111 176.044 176.094 0.102 0.000 1.040 173 V CA -0.653 61.675 62.300 0.047 0.000 0.913 173 V CB 1.701 33.492 31.823 -0.054 0.000 0.992 173 V HN 0.619 nan 8.190 nan 0.000 0.449 174 K N 5.478 125.984 120.400 0.177 0.000 2.895 174 K HA 0.372 4.693 4.320 0.002 0.000 0.191 174 K C -2.827 173.927 176.600 0.257 0.000 1.117 174 K CA -1.415 55.022 56.287 0.250 0.000 0.988 174 K CB 1.708 34.379 32.500 0.284 0.000 1.181 174 K HN 0.461 nan 8.250 nan 0.000 0.598 175 P HA 0.207 nan 4.420 nan 0.000 0.274 175 P C -1.107 176.347 177.300 0.257 0.000 1.231 175 P CA -0.168 62.964 63.100 0.053 0.000 0.790 175 P CB 0.397 32.112 31.700 0.025 0.000 0.951 176 W N 1.525 122.995 121.300 0.282 0.000 3.018 176 W HA 0.675 5.336 4.660 0.001 0.000 0.352 176 W C -2.499 174.192 176.519 0.288 0.000 1.230 176 W CA -1.215 56.280 57.345 0.249 0.000 1.162 176 W CB 0.403 29.948 29.460 0.141 0.000 1.483 176 W HN 0.286 nan 8.180 nan 0.000 0.584 177 Y N 1.458 122.045 120.300 0.479 0.000 2.354 177 Y HA 0.573 5.124 4.550 0.002 0.000 0.330 177 Y C -0.732 175.321 175.900 0.255 0.000 1.011 177 Y CA -1.543 56.768 58.100 0.352 0.000 1.099 177 Y CB 1.790 40.382 38.460 0.220 0.000 1.179 177 Y HN 0.471 nan 8.280 nan 0.000 0.442 178 V N 6.880 126.929 119.914 0.224 0.000 2.572 178 V HA 0.380 4.501 4.120 0.002 0.000 0.291 178 V C -0.197 176.050 176.094 0.256 0.000 1.039 178 V CA -0.215 62.178 62.300 0.156 0.000 1.055 178 V CB 0.479 32.399 31.823 0.162 0.000 0.969 178 V HN 0.588 nan 8.190 nan 0.000 0.482 179 V N 2.216 122.238 119.914 0.180 0.000 2.709 179 V HA 1.099 5.220 4.120 0.002 0.000 0.308 179 V C 0.237 176.434 176.094 0.171 0.000 1.062 179 V CA 0.225 62.654 62.300 0.215 0.000 0.901 179 V CB 0.863 32.828 31.823 0.236 0.000 1.003 179 V HN 1.640 nan 8.190 nan 0.000 0.425 180 G N 2.738 111.640 108.800 0.169 0.000 2.512 180 G HA2 -0.195 3.766 3.960 0.002 0.000 0.210 180 G HA3 -0.195 3.766 3.960 0.002 0.000 0.210 180 G C -0.353 174.623 174.900 0.126 0.000 1.295 180 G CA -0.021 45.168 45.100 0.148 0.000 0.934 180 G HN 1.361 nan 8.290 nan 0.000 0.554 181 N N 1.004 119.775 118.700 0.118 0.000 2.470 181 N HA 0.343 5.084 4.740 0.002 0.000 0.268 181 N C 1.076 176.647 175.510 0.101 0.000 1.136 181 N CA 1.031 54.140 53.050 0.098 0.000 0.961 181 N CB 0.586 39.125 38.487 0.087 0.000 1.067 181 N HN 1.068 nan 8.380 nan 0.000 0.468 182 T N -0.556 114.044 114.554 0.077 0.000 3.288 182 T HA 0.153 4.504 4.350 0.002 0.000 0.293 182 T C 0.379 175.087 174.700 0.013 0.000 1.008 182 T CA -0.495 61.638 62.100 0.054 0.000 0.929 182 T CB 0.219 69.123 68.868 0.059 0.000 1.152 182 T HN 0.279 nan 8.240 nan 0.000 0.517 183 D N 2.387 122.802 120.400 0.025 0.000 2.221 183 D HA -0.096 4.545 4.640 0.002 0.000 0.204 183 D C 1.449 177.747 176.300 -0.004 0.000 0.982 183 D CA 0.932 54.941 54.000 0.014 0.000 0.857 183 D CB -0.055 40.759 40.800 0.024 0.000 0.934 183 D HN 0.409 nan 8.370 nan 0.000 0.475 184 D N 0.514 120.906 120.400 -0.014 0.000 2.264 184 D HA -0.049 4.592 4.640 0.002 0.000 0.208 184 D C 0.277 176.528 176.300 -0.082 0.000 0.966 184 D CA 0.710 54.690 54.000 -0.033 0.000 0.864 184 D CB 0.027 40.810 40.800 -0.027 0.000 0.933 184 D HN 0.484 nan 8.370 nan 0.000 0.499 185 N N -0.836 117.784 118.700 -0.134 0.000 3.111 185 N HA 0.040 4.781 4.740 0.002 0.000 0.200 185 N C -2.549 172.856 175.510 -0.176 0.000 1.464 185 N CA -0.729 52.181 53.050 -0.233 0.000 0.758 185 N CB 1.446 39.486 38.487 -0.745 0.000 1.548 185 N HN -0.121 nan 8.380 nan 0.000 0.595 186 P HA -0.173 nan 4.420 nan 0.000 0.217 186 P C 0.270 177.563 177.300 -0.012 0.000 1.148 186 P CA 1.580 64.670 63.100 -0.017 0.000 0.828 186 P CB 0.111 31.816 31.700 0.010 0.000 0.783 187 D N -0.982 119.433 120.400 0.024 0.000 2.525 187 D HA 0.037 4.678 4.640 0.002 0.000 0.229 187 D C 1.556 177.918 176.300 0.102 0.000 1.202 187 D CA -0.669 53.362 54.000 0.052 0.000 0.828 187 D CB -1.086 39.767 40.800 0.089 0.000 1.008 187 D HN 0.191 nan 8.370 nan 0.000 0.493 188 I N 0.231 120.736 120.570 -0.107 0.000 2.454 188 I HA -0.237 3.934 4.170 0.002 0.000 0.254 188 I C 1.918 177.912 176.117 -0.205 0.000 1.156 188 I CA 1.213 62.320 61.300 -0.320 0.000 1.433 188 I CB 0.141 37.588 38.000 -0.922 0.000 1.082 188 I HN 0.056 nan 8.210 nan 0.000 0.432 189 T N -0.081 114.394 114.554 -0.132 0.000 3.035 189 T HA -0.198 4.153 4.350 0.002 0.000 0.268 189 T C 1.912 176.492 174.700 -0.201 0.000 1.109 189 T CA 1.420 63.447 62.100 -0.121 0.000 1.119 189 T CB -0.239 68.554 68.868 -0.124 0.000 0.900 189 T HN 0.417 nan 8.240 nan 0.000 0.503 190 K N -0.887 119.387 120.400 -0.211 0.000 2.148 190 K HA -0.077 4.244 4.320 0.002 0.000 0.204 190 K C 1.308 177.570 176.600 -0.563 0.000 1.050 190 K CA 1.348 57.383 56.287 -0.419 0.000 0.942 190 K CB -0.108 32.018 32.500 -0.623 0.000 0.724 190 K HN 0.526 nan 8.250 nan 0.000 0.446 191 Y N -1.081 119.098 120.300 -0.202 0.000 2.507 191 Y HA 0.132 4.683 4.550 0.002 0.000 0.263 191 Y C 1.994 177.873 175.900 -0.036 0.000 1.093 191 Y CA -0.101 57.898 58.100 -0.169 0.000 1.285 191 Y CB 0.370 38.722 38.460 -0.181 0.000 1.115 191 Y HN -0.044 nan 8.280 nan 0.000 0.533 192 M N -0.561 119.099 119.600 0.100 0.000 2.486 192 M HA 0.311 4.792 4.480 0.002 0.000 0.264 192 M C 1.303 177.718 176.300 0.192 0.000 1.125 192 M CA 1.078 56.490 55.300 0.187 0.000 1.144 192 M CB -0.814 31.890 32.600 0.174 0.000 1.353 192 M HN 0.343 nan 8.290 nan 0.000 0.466 193 G N 0.332 109.116 108.800 -0.027 0.000 2.584 193 G HA2 -0.289 3.672 3.960 0.002 0.000 0.229 193 G HA3 -0.289 3.672 3.960 0.002 0.000 0.229 193 G C -0.374 174.339 174.900 -0.312 0.000 1.320 193 G CA -0.081 44.906 45.100 -0.189 0.000 0.891 193 G HN 0.414 nan 8.290 nan 0.000 0.573 194 Y N 0.145 120.358 120.300 -0.146 0.000 2.557 194 Y HA 0.535 5.086 4.550 0.002 0.000 0.247 194 Y C 0.657 175.935 175.900 -1.037 0.000 1.164 194 Y CA 0.417 58.263 58.100 -0.424 0.000 1.218 194 Y CB 0.388 38.792 38.460 -0.093 0.000 1.210 194 Y HN 0.927 nan 8.280 nan 0.000 0.529 195 Y N -2.027 117.640 120.300 -1.056 0.000 2.750 195 Y HA 0.583 5.134 4.550 0.002 0.000 0.335 195 Y C -1.627 173.986 175.900 -0.478 0.000 1.252 195 Y CA -2.001 55.505 58.100 -0.990 0.000 1.064 195 Y CB 1.177 39.432 38.460 -0.341 0.000 1.321 195 Y HN -0.185 nan 8.280 nan 0.000 0.451 196 Q N 2.185 122.011 119.800 0.042 0.000 2.274 196 Q HA 0.591 4.932 4.340 0.002 0.000 0.268 196 Q C -2.409 173.768 176.000 0.295 0.000 1.015 196 Q CA -1.000 54.930 55.803 0.212 0.000 0.775 196 Q CB 2.355 31.343 28.738 0.418 0.000 1.256 196 Q HN 0.846 nan 8.270 nan 0.000 0.442 197 L N 3.626 125.007 121.223 0.264 0.000 2.317 197 L HA 0.600 4.941 4.340 0.002 0.000 0.281 197 L C -1.375 175.594 176.870 0.166 0.000 1.024 197 L CA 0.044 55.027 54.840 0.240 0.000 0.810 197 L CB 1.488 43.720 42.059 0.288 0.000 1.240 197 L HN 0.600 nan 8.230 nan 0.000 0.427 198 K N 5.426 125.904 120.400 0.129 0.000 2.443 198 K HA 0.670 4.991 4.320 0.002 0.000 0.252 198 K C -1.728 174.934 176.600 0.104 0.000 0.933 198 K CA -0.525 55.829 56.287 0.112 0.000 0.792 198 K CB 1.340 33.893 32.500 0.088 0.000 1.185 198 K HN 0.678 nan 8.250 nan 0.000 0.425 199 I N 2.178 122.828 120.570 0.133 0.000 2.582 199 I HA 0.469 4.640 4.170 0.002 0.000 0.292 199 I C -0.214 176.018 176.117 0.191 0.000 1.066 199 I CA -1.029 60.386 61.300 0.192 0.000 1.053 199 I CB 2.400 40.559 38.000 0.266 0.000 1.241 199 I HN 0.750 nan 8.210 nan 0.000 0.421 200 G N 4.163 113.066 108.800 0.172 0.000 2.687 200 G HA2 0.560 4.521 3.960 0.002 0.000 0.301 200 G HA3 0.560 4.521 3.960 0.002 0.000 0.301 200 G C -2.281 172.821 174.900 0.337 0.000 1.416 200 G CA -0.396 44.804 45.100 0.167 0.000 1.005 200 G HN 0.466 nan 8.290 nan 0.000 0.509 201 Y N 2.133 122.544 120.300 0.186 0.000 2.376 201 Y HA 0.517 5.068 4.550 0.002 0.000 0.340 201 Y C -0.484 175.412 175.900 -0.007 0.000 0.965 201 Y CA -0.984 57.081 58.100 -0.059 0.000 1.078 201 Y CB 1.743 39.910 38.460 -0.488 0.000 1.193 201 Y HN 0.505 nan 8.280 nan 0.000 0.452 202 H N 7.316 125.904 119.070 -0.804 0.000 2.641 202 H HA 0.261 4.818 4.556 0.002 0.000 0.295 202 H C -1.275 173.610 175.328 -0.740 0.000 1.070 202 H CA -0.293 55.328 56.048 -0.712 0.000 1.257 202 H CB 1.411 30.701 29.762 -0.788 0.000 1.393 202 H HN 0.659 nan 8.280 nan 0.000 0.464 203 L N 5.295 126.395 121.223 -0.204 0.000 2.417 203 L HA 0.289 4.630 4.340 0.002 0.000 0.258 203 L C 0.963 177.850 176.870 0.028 0.000 1.088 203 L CA 0.712 55.538 54.840 -0.024 0.000 0.975 203 L CB -0.162 41.977 42.059 0.133 0.000 1.341 203 L HN 0.969 nan 8.230 nan 0.000 0.431 204 G N 3.160 111.954 108.800 -0.010 0.000 2.565 204 G HA2 -0.349 3.612 3.960 0.002 0.000 0.295 204 G HA3 -0.349 3.612 3.960 0.002 0.000 0.295 204 G C 0.639 175.573 174.900 0.057 0.000 1.165 204 G CA 0.417 45.523 45.100 0.011 0.000 0.977 204 G HN 0.460 nan 8.290 nan 0.000 0.546 205 D N 2.115 122.550 120.400 0.057 0.000 2.350 205 D HA 0.434 5.075 4.640 0.002 0.000 0.213 205 D C 1.381 177.643 176.300 -0.064 0.000 1.031 205 D CA 0.924 54.890 54.000 -0.057 0.000 0.861 205 D CB 0.128 40.748 40.800 -0.299 0.000 0.926 205 D HN 0.781 nan 8.370 nan 0.000 0.520 206 A N 0.738 123.637 122.820 0.132 0.000 2.363 206 A HA 0.435 4.756 4.320 0.002 0.000 0.270 206 A C -0.040 177.489 177.584 -0.091 0.000 1.121 206 A CA -0.209 51.927 52.037 0.165 0.000 0.800 206 A CB 0.944 20.085 19.000 0.235 0.000 1.052 206 A HN -0.047 nan 8.150 nan 0.000 0.493 207 V N 3.982 123.827 119.914 -0.114 0.000 2.407 207 V HA 0.330 4.451 4.120 0.002 0.000 0.291 207 V C -0.552 175.552 176.094 0.017 0.000 1.018 207 V CA -0.446 61.729 62.300 -0.207 0.000 0.842 207 V CB 1.135 32.769 31.823 -0.314 0.000 0.996 207 V HN 0.824 nan 8.190 nan 0.000 0.426 208 L N 5.565 126.837 121.223 0.083 0.000 2.325 208 L HA 0.865 5.206 4.340 0.002 0.000 0.279 208 L C 0.238 177.214 176.870 0.176 0.000 1.054 208 L CA 0.657 55.581 54.840 0.139 0.000 0.804 208 L CB 1.851 43.999 42.059 0.148 0.000 1.200 208 L HN 0.850 nan 8.230 nan 0.000 0.436 209 S N 3.216 119.017 115.700 0.169 0.000 2.564 209 S HA 0.985 5.456 4.470 0.002 0.000 0.274 209 S C -0.998 173.695 174.600 0.154 0.000 1.124 209 S CA -0.372 57.931 58.200 0.173 0.000 0.869 209 S CB 1.669 64.968 63.200 0.166 0.000 1.105 209 S HN 1.062 nan 8.310 nan 0.000 0.472 210 A N 1.241 124.151 122.820 0.150 0.000 2.422 210 A HA 0.873 5.194 4.320 0.002 0.000 0.302 210 A C -0.876 176.784 177.584 0.127 0.000 1.041 210 A CA -0.763 51.349 52.037 0.126 0.000 0.708 210 A CB 1.671 20.745 19.000 0.124 0.000 1.257 210 A HN 0.923 nan 8.150 nan 0.000 0.414 211 K N 1.887 122.357 120.400 0.117 0.000 2.581 211 K HA 0.596 4.917 4.320 0.002 0.000 0.249 211 K C -0.533 176.137 176.600 0.117 0.000 0.966 211 K CA -0.085 56.285 56.287 0.138 0.000 0.811 211 K CB 1.800 34.406 32.500 0.176 0.000 1.223 211 K HN 1.325 nan 8.250 nan 0.000 0.438 212 G N 2.199 111.068 108.800 0.115 0.000 2.660 212 G HA2 0.429 4.390 3.960 0.002 0.000 0.290 212 G HA3 0.429 4.390 3.960 0.002 0.000 0.290 212 G C -1.992 172.959 174.900 0.084 0.000 1.432 212 G CA -0.606 44.544 45.100 0.083 0.000 0.807 212 G HN 0.451 nan 8.290 nan 0.000 0.485 213 Q N -0.641 119.202 119.800 0.071 0.000 2.359 213 Q HA 0.631 4.972 4.340 0.002 0.000 0.274 213 Q C -2.341 173.663 176.000 0.007 0.000 1.074 213 Q CA -1.164 54.633 55.803 -0.009 0.000 0.810 213 Q CB 2.819 31.661 28.738 0.173 0.000 1.342 213 Q HN 0.717 nan 8.270 nan 0.000 0.427 214 Y N 1.673 121.773 120.300 -0.333 0.000 2.399 214 Y HA 0.348 4.899 4.550 0.002 0.000 0.327 214 Y C -1.540 174.159 175.900 -0.334 0.000 1.111 214 Y CA -0.846 57.041 58.100 -0.357 0.000 1.047 214 Y CB 1.984 40.110 38.460 -0.557 0.000 1.259 214 Y HN 0.802 nan 8.280 nan 0.000 0.434 215 N N 5.084 123.326 118.700 -0.764 0.000 2.469 215 N HA 0.055 4.796 4.740 0.002 0.000 0.239 215 N C -0.039 175.046 175.510 -0.709 0.000 1.053 215 N CA -0.193 52.583 53.050 -0.457 0.000 0.937 215 N CB 0.288 38.602 38.487 -0.288 0.000 1.163 215 N HN 0.878 nan 8.380 nan 0.000 0.509 216 W N 2.713 123.862 121.300 -0.251 0.000 2.538 216 W HA -0.019 4.642 4.660 0.002 0.000 0.254 216 W C 1.395 177.878 176.519 -0.060 0.000 1.249 216 W CA 0.249 57.551 57.345 -0.071 0.000 1.253 216 W CB -0.178 29.362 29.460 0.134 0.000 1.130 216 W HN 0.601 nan 8.180 nan 0.000 0.618 217 N N -1.147 117.619 118.700 0.109 0.000 2.305 217 N HA -0.095 4.645 4.740 0.002 0.000 0.179 217 N C 1.875 177.379 175.510 -0.011 0.000 1.019 217 N CA 1.826 54.920 53.050 0.074 0.000 0.869 217 N CB -0.478 38.071 38.487 0.102 0.000 1.000 217 N HN 0.055 nan 8.380 nan 0.000 0.431 218 T N -3.695 110.808 114.554 -0.084 0.000 3.040 218 T HA 0.306 4.657 4.350 0.002 0.000 0.252 218 T C 1.623 176.187 174.700 -0.227 0.000 1.064 218 T CA 0.600 62.650 62.100 -0.083 0.000 1.110 218 T CB 0.325 69.195 68.868 0.003 0.000 0.921 218 T HN 0.264 nan 8.240 nan 0.000 0.480 219 G N 0.326 108.898 108.800 -0.380 0.000 2.175 219 G HA2 -0.215 3.746 3.960 0.002 0.000 0.244 219 G HA3 -0.215 3.746 3.960 0.002 0.000 0.244 219 G C -0.128 174.481 174.900 -0.485 0.000 0.982 219 G CA 0.035 44.887 45.100 -0.413 0.000 0.641 219 G HN 0.631 nan 8.290 nan 0.000 0.527 220 Y N 0.450 120.496 120.300 -0.422 0.000 2.335 220 Y HA 0.579 5.130 4.550 0.002 0.000 0.323 220 Y C 1.095 176.866 175.900 -0.214 0.000 1.224 220 Y CA 0.685 58.590 58.100 -0.325 0.000 1.241 220 Y CB 1.900 40.035 38.460 -0.542 0.000 1.235 220 Y HN 0.699 nan 8.280 nan 0.000 0.492 221 G N -0.579 108.384 108.800 0.272 0.000 2.324 221 G HA2 0.464 4.425 3.960 0.002 0.000 0.293 221 G HA3 0.464 4.425 3.960 0.002 0.000 0.293 221 G C -1.320 173.777 174.900 0.329 0.000 1.297 221 G CA -0.189 45.080 45.100 0.281 0.000 0.853 221 G HN 0.927 nan 8.290 nan 0.000 0.535 222 G N -1.620 107.298 108.800 0.197 0.000 2.692 222 G HA2 1.045 5.006 3.960 0.002 0.000 0.291 222 G HA3 1.045 5.006 3.960 0.002 0.000 0.291 222 G C -0.785 174.016 174.900 -0.164 0.000 1.423 222 G CA 0.421 45.534 45.100 0.022 0.000 0.843 222 G HN 2.045 nan 8.290 nan 0.000 0.486 223 A N -0.202 122.333 122.820 -0.475 0.000 2.566 223 A HA 0.899 5.220 4.320 0.002 0.000 0.292 223 A C -1.115 176.148 177.584 -0.535 0.000 1.112 223 A CA -0.590 51.234 52.037 -0.354 0.000 0.707 223 A CB 2.192 21.075 19.000 -0.195 0.000 1.302 223 A HN 0.803 nan 8.150 nan 0.000 0.409 224 E N 1.278 121.367 120.200 -0.184 0.000 2.274 224 E HA 0.510 4.861 4.350 0.002 0.000 0.269 224 E C -1.907 174.719 176.600 0.044 0.000 0.891 224 E CA -0.549 55.838 56.400 -0.022 0.000 0.784 224 E CB 1.186 31.013 29.700 0.211 0.000 1.225 224 E HN 0.506 nan 8.360 nan 0.000 0.412 225 L N 3.169 124.413 121.223 0.034 0.000 2.329 225 L HA 0.761 5.102 4.340 0.002 0.000 0.279 225 L C 0.319 177.219 176.870 0.050 0.000 1.014 225 L CA -0.354 54.514 54.840 0.047 0.000 0.814 225 L CB 1.393 43.462 42.059 0.017 0.000 1.257 225 L HN 0.762 nan 8.230 nan 0.000 0.424 226 G N 2.609 111.471 108.800 0.103 0.000 2.660 226 G HA2 0.661 4.622 3.960 0.002 0.000 0.294 226 G HA3 0.661 4.622 3.960 0.002 0.000 0.294 226 G C -2.223 172.779 174.900 0.169 0.000 1.369 226 G CA -0.362 44.822 45.100 0.140 0.000 0.912 226 G HN 0.356 nan 8.290 nan 0.000 0.479 227 L N 1.275 122.598 121.223 0.166 0.000 2.505 227 L HA 0.773 5.114 4.340 0.002 0.000 0.266 227 L C -0.154 176.861 176.870 0.241 0.000 0.954 227 L CA -0.518 54.418 54.840 0.160 0.000 0.852 227 L CB 1.921 44.025 42.059 0.075 0.000 1.282 227 L HN 0.927 nan 8.230 nan 0.000 0.403 228 S N 3.482 119.315 115.700 0.220 0.000 2.632 228 S HA 0.875 5.346 4.470 0.002 0.000 0.289 228 S C -1.365 173.355 174.600 0.199 0.000 1.115 228 S CA -0.611 57.720 58.200 0.218 0.000 0.889 228 S CB 2.051 65.341 63.200 0.149 0.000 1.116 228 S HN 0.701 nan 8.310 nan 0.000 0.486 229 Y N 0.991 121.313 120.300 0.038 0.000 2.480 229 Y HA 0.514 5.065 4.550 0.002 0.000 0.329 229 Y C -2.898 173.013 175.900 0.018 0.000 1.127 229 Y CA -1.666 56.441 58.100 0.012 0.000 1.037 229 Y CB 2.301 40.769 38.460 0.014 0.000 1.320 229 Y HN 0.639 nan 8.280 nan 0.000 0.446 230 P HA 0.187 nan 4.420 nan 0.000 0.271 230 P C 0.325 177.584 177.300 -0.068 0.000 1.220 230 P CA 0.468 63.431 63.100 -0.228 0.000 0.768 230 P CB 1.501 33.008 31.700 -0.321 0.000 0.848 231 I N 1.600 122.174 120.570 0.007 0.000 2.628 231 I HA -0.020 4.151 4.170 0.002 0.000 0.255 231 I C 1.516 177.639 176.117 0.010 0.000 1.119 231 I CA 1.313 62.642 61.300 0.048 0.000 1.448 231 I CB 0.028 38.065 38.000 0.062 0.000 1.133 231 I HN 0.484 nan 8.210 nan 0.000 0.438 232 T N -2.697 111.845 114.554 -0.020 0.000 2.618 232 T HA 0.249 4.600 4.350 0.002 0.000 0.286 232 T C 0.597 175.229 174.700 -0.114 0.000 1.027 232 T CA -0.759 61.311 62.100 -0.050 0.000 1.063 232 T CB 1.236 70.092 68.868 -0.020 0.000 1.440 232 T HN 0.100 nan 8.240 nan 0.000 0.505 233 K N -0.090 120.191 120.400 -0.198 0.000 2.283 233 K HA -0.022 4.299 4.320 0.002 0.000 0.202 233 K C 1.297 177.637 176.600 -0.433 0.000 1.048 233 K CA 1.479 57.556 56.287 -0.349 0.000 0.948 233 K CB -0.397 31.814 32.500 -0.482 0.000 0.742 233 K HN 0.745 nan 8.250 nan 0.000 0.458 234 H N -0.337 118.720 119.070 -0.022 0.000 2.800 234 H HA 0.223 4.780 4.556 0.002 0.000 0.257 234 H C -0.082 175.242 175.328 -0.007 0.000 0.967 234 H CA -0.425 55.614 56.048 -0.015 0.000 1.192 234 H CB 1.050 30.804 29.762 -0.013 0.000 1.441 234 H HN -0.129 nan 8.280 nan 0.000 0.461 235 V N 1.574 121.547 119.914 0.099 0.000 2.713 235 V HA 0.465 4.586 4.120 0.002 0.000 0.307 235 V C -0.053 176.068 176.094 0.045 0.000 1.052 235 V CA -0.793 61.551 62.300 0.075 0.000 0.967 235 V CB 2.086 33.956 31.823 0.078 0.000 1.019 235 V HN 0.262 nan 8.190 nan 0.000 0.459 236 R N 1.592 122.129 120.500 0.062 0.000 2.774 236 R HA 0.623 4.964 4.340 0.002 0.000 0.272 236 R C -1.689 174.684 176.300 0.122 0.000 1.000 236 R CA -1.010 55.130 56.100 0.067 0.000 0.906 236 R CB 2.044 32.366 30.300 0.036 0.000 1.227 236 R HN 0.514 nan 8.270 nan 0.000 0.468 237 L N 1.935 123.248 121.223 0.149 0.000 2.276 237 L HA 0.371 4.712 4.340 0.002 0.000 0.286 237 L C -1.390 175.617 176.870 0.228 0.000 1.061 237 L CA -0.145 54.797 54.840 0.170 0.000 0.807 237 L CB 0.549 42.696 42.059 0.148 0.000 1.177 237 L HN 0.520 nan 8.230 nan 0.000 0.429 238 Y N 3.422 123.751 120.300 0.048 0.000 2.391 238 Y HA 0.646 5.197 4.550 0.002 0.000 0.341 238 Y C -0.864 175.032 175.900 -0.007 0.000 0.965 238 Y CA -0.907 57.197 58.100 0.007 0.000 1.067 238 Y CB 1.905 40.346 38.460 -0.031 0.000 1.199 238 Y HN 0.653 nan 8.280 nan 0.000 0.450 239 T N 6.580 120.884 114.554 -0.416 0.000 2.812 239 T HA 0.371 4.722 4.350 0.002 0.000 0.282 239 T C -1.179 173.108 174.700 -0.689 0.000 0.990 239 T CA -0.681 61.162 62.100 -0.427 0.000 0.960 239 T CB 1.363 70.133 68.868 -0.164 0.000 0.948 239 T HN 0.658 nan 8.240 nan 0.000 0.438 240 Q N 2.185 121.626 119.800 -0.599 0.000 2.394 240 Q HA 0.724 5.065 4.340 0.002 0.000 0.273 240 Q C -1.843 174.070 176.000 -0.146 0.000 1.089 240 Q CA -0.814 54.727 55.803 -0.437 0.000 0.812 240 Q CB 1.945 30.379 28.738 -0.507 0.000 1.353 240 Q HN 0.483 nan 8.270 nan 0.000 0.438 241 V N 3.960 123.846 119.914 -0.047 0.000 2.498 241 V HA 0.247 4.368 4.120 0.002 0.000 0.283 241 V C -1.314 174.825 176.094 0.074 0.000 1.015 241 V CA -0.719 61.592 62.300 0.017 0.000 0.867 241 V CB 0.912 32.728 31.823 -0.012 0.000 1.025 241 V HN 0.737 nan 8.190 nan 0.000 0.441 242 Y N 2.878 123.195 120.300 0.028 0.000 2.376 242 Y HA 0.745 5.296 4.550 0.002 0.000 0.325 242 Y C 0.406 176.320 175.900 0.023 0.000 1.199 242 Y CA 0.078 58.211 58.100 0.055 0.000 1.206 242 Y CB 1.920 40.444 38.460 0.107 0.000 1.229 242 Y HN 0.588 nan 8.280 nan 0.000 0.480 243 S N 3.108 118.628 115.700 -0.300 0.000 2.626 243 S HA 0.675 5.146 4.470 0.002 0.000 0.275 243 S C -0.671 173.796 174.600 -0.221 0.000 1.175 243 S CA 0.254 58.375 58.200 -0.131 0.000 0.982 243 S CB 0.365 63.495 63.200 -0.117 0.000 1.093 243 S HN 1.619 nan 8.310 nan 0.000 0.472 244 G N 3.085 111.836 108.800 -0.081 0.000 2.316 244 G HA2 0.089 4.050 3.960 0.002 0.000 0.349 244 G HA3 0.089 4.050 3.960 0.002 0.000 0.349 244 G C -1.857 173.048 174.900 0.008 0.000 1.274 244 G CA -0.774 44.287 45.100 -0.065 0.000 1.018 244 G HN 0.700 nan 8.290 nan 0.000 0.486 245 Y N 0.330 120.734 120.300 0.173 0.000 2.326 245 Y HA 0.466 5.017 4.550 0.002 0.000 0.324 245 Y C 1.522 177.560 175.900 0.229 0.000 1.291 245 Y CA 0.929 59.122 58.100 0.155 0.000 1.348 245 Y CB 1.412 39.979 38.460 0.179 0.000 1.294 245 Y HN 2.107 nan 8.280 nan 0.000 0.525 246 G N 0.837 109.802 108.800 0.275 0.000 2.182 246 G HA2 -0.301 3.660 3.960 0.002 0.000 0.248 246 G HA3 -0.301 3.660 3.960 0.002 0.000 0.248 246 G C 0.882 175.848 174.900 0.109 0.000 1.042 246 G CA 0.453 45.672 45.100 0.198 0.000 0.775 246 G HN 0.763 nan 8.290 nan 0.000 0.501 247 E N -0.157 119.968 120.200 -0.126 0.000 2.072 247 E HA 0.034 4.385 4.350 0.002 0.000 0.191 247 E C 1.516 177.943 176.600 -0.289 0.000 0.985 247 E CA 1.426 57.491 56.400 -0.559 0.000 0.801 247 E CB 0.014 29.274 29.700 -0.733 0.000 0.750 247 E HN 0.874 nan 8.360 nan 0.000 0.452 248 S N -1.798 113.676 115.700 -0.376 0.000 2.667 248 S HA 0.299 4.770 4.470 0.002 0.000 0.292 248 S C 0.918 175.395 174.600 -0.206 0.000 1.126 248 S CA -0.879 57.062 58.200 -0.432 0.000 0.881 248 S CB 1.023 63.542 63.200 -1.136 0.000 1.132 248 S HN 0.148 nan 8.310 nan 0.000 0.492 249 L N 0.365 121.508 121.223 -0.133 0.000 2.046 249 L HA -0.037 4.304 4.340 0.002 0.000 0.208 249 L C 2.350 179.208 176.870 -0.021 0.000 1.077 249 L CA 1.178 55.965 54.840 -0.088 0.000 0.747 249 L CB -0.496 41.518 42.059 -0.075 0.000 0.896 249 L HN 0.737 nan 8.230 nan 0.000 0.432 250 I N -0.095 120.420 120.570 -0.091 0.000 2.493 250 I HA -0.230 3.941 4.170 0.002 0.000 0.254 250 I C 0.977 177.002 176.117 -0.154 0.000 1.160 250 I CA 1.574 62.816 61.300 -0.095 0.000 1.445 250 I CB -0.227 37.694 38.000 -0.131 0.000 1.086 250 I HN 0.174 nan 8.210 nan 0.000 0.433 251 D N -1.438 118.852 120.400 -0.183 0.000 2.525 251 D HA 0.019 4.660 4.640 0.002 0.000 0.229 251 D C 1.500 177.734 176.300 -0.109 0.000 1.202 251 D CA 0.004 53.916 54.000 -0.147 0.000 0.828 251 D CB -0.239 40.486 40.800 -0.125 0.000 1.008 251 D HN 0.490 nan 8.370 nan 0.000 0.493 252 Y N 1.376 121.549 120.300 -0.211 0.000 2.256 252 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 252 Y C 0.951 176.632 175.900 -0.365 0.000 1.155 252 Y CA 1.344 59.299 58.100 -0.241 0.000 1.203 252 Y CB -0.821 37.440 38.460 -0.332 0.000 0.980 252 Y HN -0.008 nan 8.280 nan 0.000 0.530 253 N N -1.428 116.509 118.700 -1.271 0.000 2.328 253 N HA 0.126 4.867 4.740 0.002 0.000 0.247 253 N C -0.905 174.356 175.510 -0.416 0.000 1.165 253 N CA -0.508 51.641 53.050 -1.502 0.000 0.873 253 N CB 0.008 37.222 38.487 -2.122 0.000 1.125 253 N HN 0.219 nan 8.380 nan 0.000 0.513 254 F N 1.526 121.307 119.950 -0.282 0.000 2.520 254 F HA 0.479 5.007 4.527 0.002 0.000 0.322 254 F C -0.907 174.746 175.800 -0.245 0.000 1.103 254 F CA -1.293 56.597 58.000 -0.183 0.000 0.926 254 F CB 1.541 40.397 39.000 -0.240 0.000 1.154 254 F HN -0.092 nan 8.300 nan 0.000 0.453 255 N N 4.837 122.855 118.700 -1.137 0.000 2.456 255 N HA 0.430 5.171 4.740 0.002 0.000 0.288 255 N C -1.600 173.295 175.510 -1.024 0.000 1.059 255 N CA -0.134 52.197 53.050 -1.198 0.000 0.946 255 N CB 1.230 38.951 38.487 -1.276 0.000 1.150 255 N HN 0.789 nan 8.380 nan 0.000 0.479 256 Q N 0.171 119.661 119.800 -0.517 0.000 2.647 256 Q HA 0.387 4.728 4.340 0.002 0.000 0.283 256 Q C -1.699 174.263 176.000 -0.063 0.000 0.943 256 Q CA -0.919 54.725 55.803 -0.264 0.000 0.813 256 Q CB 0.648 29.330 28.738 -0.093 0.000 1.477 256 Q HN 0.345 nan 8.270 nan 0.000 0.393 257 T N 1.608 116.151 114.554 -0.018 0.000 2.809 257 T HA 0.555 4.906 4.350 0.002 0.000 0.284 257 T C -0.998 173.749 174.700 0.078 0.000 0.992 257 T CA -0.578 61.543 62.100 0.036 0.000 0.957 257 T CB 1.115 69.977 68.868 -0.011 0.000 0.942 257 T HN 0.468 nan 8.240 nan 0.000 0.439 258 R N 2.271 122.856 120.500 0.141 0.000 2.562 258 R HA 0.774 5.115 4.340 0.002 0.000 0.298 258 R C -1.514 174.852 176.300 0.110 0.000 0.961 258 R CA -0.653 55.531 56.100 0.140 0.000 0.881 258 R CB 1.619 32.036 30.300 0.194 0.000 1.159 258 R HN 0.458 nan 8.270 nan 0.000 0.450 259 V N 3.514 123.473 119.914 0.074 0.000 2.656 259 V HA 0.904 5.025 4.120 0.002 0.000 0.307 259 V C -0.788 175.326 176.094 0.032 0.000 1.051 259 V CA -0.150 62.170 62.300 0.033 0.000 0.893 259 V CB 1.768 33.600 31.823 0.016 0.000 0.999 259 V HN 0.937 nan 8.190 nan 0.000 0.426 260 G N 4.262 113.054 108.800 -0.013 0.000 2.704 260 G HA2 0.676 4.637 3.960 0.002 0.000 0.293 260 G HA3 0.676 4.637 3.960 0.002 0.000 0.293 260 G C -2.017 172.851 174.900 -0.055 0.000 1.421 260 G CA -0.513 44.589 45.100 0.002 0.000 0.870 260 G HN 0.929 nan 8.290 nan 0.000 0.492 261 V N 0.048 119.976 119.914 0.024 0.000 2.760 261 V HA 0.988 5.109 4.120 0.002 0.000 0.309 261 V C 0.567 176.740 176.094 0.132 0.000 1.077 261 V CA 0.440 62.755 62.300 0.025 0.000 0.910 261 V CB 1.322 33.165 31.823 0.033 0.000 1.008 261 V HN 1.627 nan 8.190 nan 0.000 0.424 262 G N 2.250 111.133 108.800 0.139 0.000 2.510 262 G HA2 0.622 4.583 3.960 0.002 0.000 0.277 262 G HA3 0.622 4.583 3.960 0.002 0.000 0.277 262 G C -1.033 173.996 174.900 0.215 0.000 1.223 262 G CA 0.201 45.427 45.100 0.209 0.000 0.887 262 G HN 1.273 nan 8.290 nan 0.000 0.485 263 V N -1.803 118.242 119.914 0.217 0.000 2.834 263 V HA 0.909 5.030 4.120 0.002 0.000 0.313 263 V C -0.006 176.222 176.094 0.223 0.000 1.060 263 V CA -0.748 61.668 62.300 0.193 0.000 0.989 263 V CB 1.636 33.545 31.823 0.143 0.000 1.041 263 V HN 1.145 nan 8.190 nan 0.000 0.459 264 M N 2.764 122.462 119.600 0.163 0.000 2.421 264 M HA 0.510 4.991 4.480 0.002 0.000 0.287 264 M C -1.156 175.188 176.300 0.073 0.000 1.183 264 M CA -0.675 54.696 55.300 0.119 0.000 0.916 264 M CB 2.346 34.943 32.600 -0.004 0.000 1.701 264 M HN 0.753 nan 8.290 nan 0.000 0.470 265 L N 1.841 123.102 121.223 0.063 0.000 2.129 265 L HA 0.200 4.541 4.340 0.002 0.000 0.200 265 L C 0.921 177.817 176.870 0.042 0.000 1.159 265 L CA 0.102 54.976 54.840 0.056 0.000 0.795 265 L CB -0.461 41.626 42.059 0.046 0.000 0.951 265 L HN 0.761 nan 8.230 nan 0.000 0.463 266 N N -0.045 118.677 118.700 0.037 0.000 2.443 266 N HA 0.160 4.901 4.740 0.002 0.000 0.295 266 N C -1.148 174.365 175.510 0.005 0.000 1.076 266 N CA -0.385 52.686 53.050 0.034 0.000 0.919 266 N CB 2.480 41.000 38.487 0.054 0.000 1.176 266 N HN 0.069 nan 8.380 nan 0.000 0.487 267 D N 0.522 120.925 120.400 0.005 0.000 2.595 267 D HA 0.296 4.937 4.640 0.002 0.000 0.268 267 D C 1.478 177.823 176.300 0.075 0.000 1.181 267 D CA -0.804 53.187 54.000 -0.015 0.000 1.085 267 D CB 1.579 42.354 40.800 -0.041 0.000 1.186 267 D HN 0.406 nan 8.370 nan 0.000 0.621 268 L N -0.412 120.884 121.223 0.122 0.000 2.013 268 L HA -0.129 4.212 4.340 0.002 0.000 0.212 268 L C 0.459 177.512 176.870 0.304 0.000 1.073 268 L CA 1.608 56.543 54.840 0.158 0.000 0.753 268 L CB -0.131 42.007 42.059 0.131 0.000 0.890 268 L HN 0.394 nan 8.230 nan 0.000 0.432 269 F N 0.000 119.963 119.950 0.021 0.000 2.286 269 F HA 0.000 4.528 4.527 0.001 0.000 0.279 269 F CA 0.000 58.054 58.000 0.090 0.000 1.383 269 F CB 0.000 39.075 39.000 0.124 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574