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 3nv6_1_A DATA FIRST_RESID 11 DATA SEQUENCE AKVERPANVP EDRVYEIDMY ALNGIEDGYH EAWKKVQHPG IPDLIWTPFT DATA SEQUENCE GGHWIATNGD TVKEVYSDPT RFSSEVIFLP KEAGEKYQMV PTKMDPPEHT DATA SEQUENCE PYRKALDKGL NLAKIRKVED KVREVASSLI DSFAARGECD FAAEYAELFP DATA SEQUENCE VHVFMALADL PLEDIPVLSE YARQMTRPEG NTPEEMATDL EAGNNGFYAY DATA SEQUENCE VDPIIRARVG GDGDDLITLM VNSEINGERI AHDKAQGLIS LLLLGGLDTV DATA SEQUENCE VNFLSFFMIH LARHPELVAE LRSDPLKLMR GAEEMFRRFP VVSEARMVAK DATA SEQUENCE DQEYKGVFLK RGDMILLPTA LHGLDDAANP EPWKLDFSRR SISHSTFGGG DATA SEQUENCE PHRCAGMHLA RMEVIVTLEE WLKRIPEFSF KEGETPIYHS GIVAAVENVP DATA SEQUENCE LVWP 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.602 177.584 0.030 0.000 1.274 11 A CA 0.000 52.084 52.037 0.078 0.000 0.836 11 A CB 0.000 19.055 19.000 0.092 0.000 0.831 12 K N 1.148 121.507 120.400 -0.069 0.000 2.207 12 K HA 0.702 5.024 4.320 0.003 0.000 0.255 12 K C -0.565 175.988 176.600 -0.078 0.000 0.941 12 K CA -0.767 55.406 56.287 -0.191 0.000 0.825 12 K CB 2.846 35.147 32.500 -0.332 0.000 1.119 12 K HN 0.328 nan 8.250 nan 0.000 0.430 13 V N 1.855 121.739 119.914 -0.050 0.000 2.617 13 V HA 0.093 4.215 4.120 0.003 0.000 0.298 13 V C 0.282 176.437 176.094 0.102 0.000 1.048 13 V CA -0.569 61.761 62.300 0.050 0.000 0.964 13 V CB 1.560 33.444 31.823 0.103 0.000 1.004 13 V HN 0.757 nan 8.190 nan 0.000 0.466 14 E N 3.523 123.773 120.200 0.083 0.000 2.413 14 E HA 0.072 4.424 4.350 0.003 0.000 0.263 14 E C 0.246 176.884 176.600 0.064 0.000 1.015 14 E CA -0.390 56.043 56.400 0.056 0.000 0.916 14 E CB 0.515 30.227 29.700 0.021 0.000 0.947 14 E HN 0.482 nan 8.360 nan 0.000 0.440 15 R N 4.756 125.236 120.500 -0.034 0.000 2.351 15 R HA 0.137 4.479 4.340 0.003 0.000 0.318 15 R C -2.104 174.006 176.300 -0.317 0.000 1.055 15 R CA -1.333 54.583 56.100 -0.306 0.000 0.968 15 R CB 0.280 30.414 30.300 -0.278 0.000 0.974 15 R HN 0.378 nan 8.270 nan 0.000 0.439 16 P HA 0.049 nan 4.420 nan 0.000 0.272 16 P C -0.109 177.060 177.300 -0.218 0.000 1.230 16 P CA -0.078 62.873 63.100 -0.249 0.000 0.788 16 P CB 0.899 32.466 31.700 -0.223 0.000 0.949 17 A N 2.493 125.253 122.820 -0.099 0.000 2.076 17 A HA -0.220 4.102 4.320 0.003 0.000 0.220 17 A C 1.625 179.195 177.584 -0.022 0.000 1.160 17 A CA 1.973 53.975 52.037 -0.058 0.000 0.653 17 A CB -1.485 17.501 19.000 -0.024 0.000 0.801 17 A HN 0.834 nan 8.150 nan 0.000 0.455 18 N N -1.281 117.428 118.700 0.016 0.000 2.461 18 N HA 0.131 4.873 4.740 0.003 0.000 0.188 18 N C -0.437 175.172 175.510 0.165 0.000 1.134 18 N CA 0.223 53.360 53.050 0.144 0.000 0.878 18 N CB 0.187 38.846 38.487 0.286 0.000 0.972 18 N HN 0.116 nan 8.380 nan 0.000 0.456 19 V N 2.024 121.867 119.914 -0.119 0.000 2.347 19 V HA 0.361 4.483 4.120 0.003 0.000 0.280 19 V C -2.170 173.848 176.094 -0.126 0.000 1.021 19 V CA -1.890 60.251 62.300 -0.266 0.000 0.847 19 V CB 1.170 32.336 31.823 -1.095 0.000 0.990 19 V HN 0.115 nan 8.190 nan 0.000 0.444 20 P HA 0.110 nan 4.420 nan 0.000 0.271 20 P C 0.862 178.173 177.300 0.018 0.000 1.216 20 P CA -0.021 63.105 63.100 0.042 0.000 0.771 20 P CB 0.784 32.549 31.700 0.108 0.000 0.864 21 E N 2.767 122.965 120.200 -0.003 0.000 2.171 21 E HA -0.272 4.080 4.350 0.003 0.000 0.197 21 E C 0.830 177.450 176.600 0.033 0.000 0.997 21 E CA 1.518 57.916 56.400 -0.003 0.000 0.810 21 E CB -0.075 29.618 29.700 -0.012 0.000 0.738 21 E HN 0.492 nan 8.360 nan 0.000 0.467 22 D N -0.655 119.780 120.400 0.058 0.000 2.352 22 D HA -0.106 4.536 4.640 0.003 0.000 0.232 22 D C 1.126 177.527 176.300 0.169 0.000 1.055 22 D CA 0.264 54.312 54.000 0.080 0.000 0.891 22 D CB -0.066 40.779 40.800 0.075 0.000 0.897 22 D HN 0.147 nan 8.370 nan 0.000 0.529 23 R N 0.033 120.658 120.500 0.208 0.000 2.397 23 R HA 0.199 4.541 4.340 0.003 0.000 0.241 23 R C -0.010 176.558 176.300 0.447 0.000 0.914 23 R CA -0.170 56.142 56.100 0.354 0.000 1.071 23 R CB 1.139 31.647 30.300 0.347 0.000 1.116 23 R HN 0.094 nan 8.270 nan 0.000 0.524 24 V N 2.444 122.529 119.914 0.285 0.000 2.470 24 V HA 0.082 4.204 4.120 0.003 0.000 0.276 24 V C -0.545 175.677 176.094 0.213 0.000 1.040 24 V CA 0.224 62.703 62.300 0.298 0.000 1.008 24 V CB 0.004 31.938 31.823 0.184 0.000 0.990 24 V HN 0.039 nan 8.190 nan 0.000 0.477 25 Y N 2.011 122.379 120.300 0.114 0.000 2.462 25 Y HA 0.388 4.940 4.550 0.003 0.000 0.346 25 Y C 0.607 176.547 175.900 0.067 0.000 0.976 25 Y CA -1.141 57.014 58.100 0.090 0.000 1.044 25 Y CB 1.939 40.460 38.460 0.103 0.000 1.230 25 Y HN 0.573 nan 8.280 nan 0.000 0.455 26 E N 4.463 124.790 120.200 0.212 0.000 1.932 26 E HA 0.288 4.640 4.350 0.003 0.000 0.259 26 E C -0.926 175.878 176.600 0.340 0.000 1.099 26 E CA 0.022 56.605 56.400 0.304 0.000 0.970 26 E CB 0.191 30.066 29.700 0.291 0.000 1.143 26 E HN 0.449 nan 8.360 nan 0.000 0.441 27 I N 1.856 122.588 120.570 0.270 0.000 2.378 27 I HA 0.144 4.316 4.170 0.003 0.000 0.291 27 I C -0.191 175.887 176.117 -0.066 0.000 0.992 27 I CA -0.757 60.566 61.300 0.038 0.000 1.154 27 I CB 1.519 39.536 38.000 0.028 0.000 1.315 27 I HN 0.158 nan 8.210 nan 0.000 0.448 28 D N 7.182 127.366 120.400 -0.361 0.000 2.427 28 D HA 0.249 4.891 4.640 0.003 0.000 0.226 28 D C 0.814 176.995 176.300 -0.197 0.000 1.076 28 D CA -0.656 53.118 54.000 -0.378 0.000 0.849 28 D CB 1.285 41.639 40.800 -0.743 0.000 1.052 28 D HN 0.570 nan 8.370 nan 0.000 0.515 29 M N 1.955 121.520 119.600 -0.058 0.000 2.446 29 M HA -0.061 4.421 4.480 0.003 0.000 0.263 29 M C 0.256 176.416 176.300 -0.233 0.000 1.066 29 M CA 1.178 56.415 55.300 -0.104 0.000 1.087 29 M CB -0.214 32.382 32.600 -0.006 0.000 1.406 29 M HN 0.233 nan 8.290 nan 0.000 0.459 30 Y N 0.806 121.114 120.300 0.014 0.000 2.457 30 Y HA 0.517 5.069 4.550 0.003 0.000 0.263 30 Y C 0.890 176.785 175.900 -0.008 0.000 1.164 30 Y CA 0.004 58.123 58.100 0.031 0.000 1.274 30 Y CB 0.595 39.073 38.460 0.030 0.000 1.097 30 Y HN 0.370 nan 8.280 nan 0.000 0.523 31 A N 0.658 123.476 122.820 -0.003 0.000 3.277 31 A HA 0.376 4.698 4.320 0.003 0.000 0.281 31 A C -0.835 176.642 177.584 -0.180 0.000 1.179 31 A CA -0.556 51.447 52.037 -0.057 0.000 0.879 31 A CB -0.661 18.304 19.000 -0.059 0.000 1.374 31 A HN 0.194 nan 8.150 nan 0.000 0.590 32 L N 1.022 122.105 121.223 -0.234 0.000 2.461 32 L HA 0.155 4.497 4.340 0.003 0.000 0.272 32 L C 0.228 176.962 176.870 -0.228 0.000 1.197 32 L CA -0.642 53.993 54.840 -0.343 0.000 0.836 32 L CB 0.321 42.054 42.059 -0.544 0.000 1.105 32 L HN 0.500 nan 8.230 nan 0.000 0.477 33 N N 2.007 120.584 118.700 -0.204 0.000 2.454 33 N HA 0.106 4.848 4.740 0.003 0.000 0.260 33 N C 0.983 176.417 175.510 -0.127 0.000 1.218 33 N CA 1.020 53.990 53.050 -0.133 0.000 0.904 33 N CB 0.952 39.380 38.487 -0.098 0.000 1.065 33 N HN 0.874 nan 8.380 nan 0.000 0.462 34 G N 1.524 110.269 108.800 -0.091 0.000 2.143 34 G HA2 -0.316 3.646 3.960 0.003 0.000 0.248 34 G HA3 -0.316 3.646 3.960 0.003 0.000 0.248 34 G C 1.020 175.866 174.900 -0.090 0.000 0.991 34 G CA 0.251 45.303 45.100 -0.079 0.000 0.689 34 G HN 0.572 nan 8.290 nan 0.000 0.522 35 I N 1.764 122.278 120.570 -0.093 0.000 2.236 35 I HA -0.196 3.976 4.170 0.003 0.000 0.249 35 I C 2.627 178.736 176.117 -0.014 0.000 1.102 35 I CA 2.668 63.927 61.300 -0.069 0.000 1.365 35 I CB -0.084 37.901 38.000 -0.025 0.000 1.051 35 I HN 0.543 nan 8.210 nan 0.000 0.420 36 E N -0.478 119.735 120.200 0.021 0.000 2.401 36 E HA -0.224 4.128 4.350 0.003 0.000 0.199 36 E C 0.765 177.429 176.600 0.106 0.000 1.023 36 E CA 1.335 57.796 56.400 0.101 0.000 0.859 36 E CB -0.656 29.073 29.700 0.048 0.000 0.780 36 E HN 0.528 nan 8.360 nan 0.000 0.523 37 D N 0.909 121.299 120.400 -0.016 0.000 2.339 37 D HA 0.264 4.906 4.640 0.003 0.000 0.217 37 D C 0.461 176.634 176.300 -0.212 0.000 1.050 37 D CA 0.946 54.913 54.000 -0.055 0.000 0.856 37 D CB 0.766 41.529 40.800 -0.062 0.000 0.922 37 D HN 0.337 nan 8.370 nan 0.000 0.518 38 G N 0.254 108.730 108.800 -0.539 0.000 2.521 38 G HA2 -0.175 3.787 3.960 0.003 0.000 0.589 38 G HA3 -0.175 3.787 3.960 0.003 0.000 0.589 38 G C -0.160 174.475 174.900 -0.441 0.000 1.501 38 G CA -0.655 43.904 45.100 -0.901 0.000 0.887 38 G HN 0.027 nan 8.290 nan 0.000 0.654 39 Y N 1.360 121.385 120.300 -0.457 0.000 2.181 39 Y HA -0.133 4.419 4.550 0.003 0.000 0.288 39 Y C 2.572 178.400 175.900 -0.120 0.000 1.146 39 Y CA 2.895 60.895 58.100 -0.167 0.000 1.164 39 Y CB -0.031 38.428 38.460 -0.002 0.000 0.982 39 Y HN 0.762 nan 8.280 nan 0.000 0.515 40 H N -0.568 118.561 119.070 0.099 0.000 2.363 40 H HA -0.071 4.487 4.556 0.003 0.000 0.301 40 H C 1.925 177.391 175.328 0.229 0.000 1.074 40 H CA 1.514 57.615 56.048 0.089 0.000 1.354 40 H CB 0.014 29.856 29.762 0.133 0.000 1.397 40 H HN 0.334 nan 8.280 nan 0.000 0.516 41 E N 0.800 121.212 120.200 0.353 0.000 2.058 41 E HA -0.177 4.175 4.350 0.003 0.000 0.194 41 E C 2.385 179.029 176.600 0.074 0.000 0.997 41 E CA 1.179 57.717 56.400 0.230 0.000 0.801 41 E CB -0.310 29.398 29.700 0.013 0.000 0.746 41 E HN 0.505 nan 8.360 nan 0.000 0.450 42 A N -0.051 122.724 122.820 -0.076 0.000 1.877 42 A HA -0.179 4.143 4.320 0.003 0.000 0.216 42 A C 2.051 179.496 177.584 -0.232 0.000 1.186 42 A CA 1.426 53.347 52.037 -0.193 0.000 0.620 42 A CB -1.168 17.652 19.000 -0.301 0.000 0.822 42 A HN 0.420 nan 8.150 nan 0.000 0.443 43 W N -0.022 121.129 121.300 -0.249 0.000 2.358 43 W HA -0.177 4.486 4.660 0.004 0.000 0.303 43 W C 2.380 178.848 176.519 -0.085 0.000 1.208 43 W CA 1.687 58.898 57.345 -0.223 0.000 1.274 43 W CB 0.058 29.298 29.460 -0.367 0.000 1.138 43 W HN 0.328 nan 8.180 nan 0.000 0.515 44 K N 1.155 121.701 120.400 0.242 0.000 2.147 44 K HA -0.153 4.169 4.320 0.003 0.000 0.205 44 K C 1.532 178.246 176.600 0.189 0.000 1.049 44 K CA 1.533 57.967 56.287 0.244 0.000 0.936 44 K CB -0.242 32.523 32.500 0.442 0.000 0.722 44 K HN -0.042 nan 8.250 nan 0.000 0.446 45 K N -0.311 120.166 120.400 0.128 0.000 2.288 45 K HA 0.000 4.322 4.320 0.003 0.000 0.201 45 K C 1.711 178.371 176.600 0.099 0.000 1.048 45 K CA 0.799 57.139 56.287 0.088 0.000 0.956 45 K CB 0.145 32.662 32.500 0.027 0.000 0.746 45 K HN -0.057 nan 8.250 nan 0.000 0.461 46 V N 1.176 121.141 119.914 0.085 0.000 2.358 46 V HA -0.199 3.923 4.120 0.003 0.000 0.246 46 V C 1.548 177.721 176.094 0.132 0.000 1.047 46 V CA 1.352 63.719 62.300 0.112 0.000 1.035 46 V CB -0.286 31.594 31.823 0.095 0.000 0.658 46 V HN 0.374 nan 8.190 nan 0.000 0.452 47 Q N 1.504 121.371 119.800 0.112 0.000 3.181 47 Q HA 0.044 4.386 4.340 0.003 0.000 0.293 47 Q C 0.410 176.422 176.000 0.020 0.000 1.406 47 Q CA -0.348 55.462 55.803 0.012 0.000 1.026 47 Q CB -0.202 28.550 28.738 0.023 0.000 1.630 47 Q HN 0.824 nan 8.270 nan 0.000 0.553 48 H N 0.187 119.300 119.070 0.071 0.000 2.745 48 H HA 0.295 4.853 4.556 0.004 0.000 0.373 48 H C -2.525 172.840 175.328 0.062 0.000 1.226 48 H CA -2.027 54.068 56.048 0.077 0.000 1.435 48 H CB -0.125 29.697 29.762 0.100 0.000 1.461 48 H HN 0.217 nan 8.280 nan 0.000 0.616 49 P HA 0.088 nan 4.420 nan 0.000 0.267 49 P C 0.855 178.239 177.300 0.141 0.000 1.205 49 P CA 1.520 64.688 63.100 0.112 0.000 0.765 49 P CB 0.546 32.320 31.700 0.124 0.000 0.828 50 G N 3.158 111.972 108.800 0.023 0.000 2.179 50 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 50 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 50 G C 0.300 175.192 174.900 -0.013 0.000 0.977 50 G CA -0.287 44.837 45.100 0.040 0.000 0.641 50 G HN 0.621 nan 8.290 nan 0.000 0.533 51 I N 2.281 122.682 120.570 -0.281 0.000 2.775 51 I HA 0.244 4.416 4.170 0.003 0.000 0.290 51 I C -1.106 174.927 176.117 -0.140 0.000 1.203 51 I CA -1.357 59.719 61.300 -0.373 0.000 1.433 51 I CB 0.706 38.271 38.000 -0.726 0.000 1.354 51 I HN -0.011 nan 8.210 nan 0.000 0.579 52 P HA 0.027 nan 4.420 nan 0.000 0.268 52 P C -0.076 177.186 177.300 -0.064 0.000 1.208 52 P CA -0.093 63.000 63.100 -0.012 0.000 0.777 52 P CB 0.473 32.219 31.700 0.076 0.000 0.875 53 D N 0.175 120.533 120.400 -0.069 0.000 2.158 53 D HA -0.102 4.540 4.640 0.003 0.000 0.197 53 D C 0.433 176.699 176.300 -0.058 0.000 0.995 53 D CA 1.581 55.525 54.000 -0.094 0.000 0.846 53 D CB -0.160 40.554 40.800 -0.143 0.000 0.941 53 D HN 0.119 nan 8.370 nan 0.000 0.456 54 L N 0.522 121.744 121.223 -0.002 0.000 2.376 54 L HA 0.374 4.716 4.340 0.003 0.000 0.275 54 L C -0.357 176.680 176.870 0.278 0.000 0.987 54 L CA -0.645 54.269 54.840 0.124 0.000 0.828 54 L CB 1.379 43.475 42.059 0.062 0.000 1.249 54 L HN -0.068 nan 8.230 nan 0.000 0.409 55 I N 0.133 120.872 120.570 0.281 0.000 3.449 55 I HA 0.714 4.886 4.170 0.003 0.000 0.294 55 I C -1.492 174.872 176.117 0.413 0.000 1.163 55 I CA -0.867 60.612 61.300 0.298 0.000 1.010 55 I CB 2.011 39.980 38.000 -0.051 0.000 1.307 55 I HN 0.734 nan 8.210 nan 0.000 0.518 56 W N 0.874 122.188 121.300 0.023 0.000 3.274 56 W HA 0.596 5.257 4.660 0.002 0.000 0.327 56 W C -1.423 174.997 176.519 -0.165 0.000 1.172 56 W CA -0.385 56.797 57.345 -0.272 0.000 1.217 56 W CB 1.930 30.944 29.460 -0.743 0.000 1.376 56 W HN 0.732 nan 8.180 nan 0.000 0.507 57 T N 6.215 120.105 114.554 -1.106 0.000 2.863 57 T HA 0.448 4.800 4.350 0.003 0.000 0.285 57 T C -2.018 171.694 174.700 -1.646 0.000 1.009 57 T CA -2.158 59.388 62.100 -0.923 0.000 0.989 57 T CB 2.109 70.686 68.868 -0.485 0.000 1.004 57 T HN 0.361 nan 8.240 nan 0.000 0.455 58 P HA 0.160 nan 4.420 nan 0.000 0.240 58 P C 0.310 177.327 177.300 -0.471 0.000 1.190 58 P CA 0.014 62.686 63.100 -0.712 0.000 0.781 58 P CB 0.014 31.527 31.700 -0.313 0.000 0.931 59 F N 1.208 120.992 119.950 -0.277 0.000 2.490 59 F HA 0.106 4.635 4.527 0.003 0.000 0.336 59 F C 1.364 177.150 175.800 -0.023 0.000 1.178 59 F CA 0.802 58.740 58.000 -0.103 0.000 1.301 59 F CB -0.442 38.526 39.000 -0.053 0.000 1.175 59 F HN -0.189 nan 8.300 nan 0.000 0.593 60 T N 0.921 115.662 114.554 0.311 0.000 4.131 60 T HA -0.108 4.244 4.350 0.003 0.000 0.347 60 T C 0.760 175.603 174.700 0.238 0.000 0.755 60 T CA 0.735 63.016 62.100 0.302 0.000 1.936 60 T CB -2.070 67.042 68.868 0.407 0.000 1.861 60 T HN 1.604 nan 8.240 nan 0.000 0.863 61 G N -0.306 108.586 108.800 0.153 0.000 2.199 61 G HA2 0.262 4.224 3.960 0.003 0.000 0.254 61 G HA3 0.262 4.224 3.960 0.003 0.000 0.254 61 G C 1.115 176.078 174.900 0.106 0.000 0.982 61 G CA 0.580 45.755 45.100 0.125 0.000 0.632 61 G HN 2.546 nan 8.290 nan 0.000 0.529 62 G N -0.654 108.143 108.800 -0.005 0.000 3.399 62 G HA2 0.508 4.470 3.960 0.003 0.000 0.685 62 G HA3 0.508 4.470 3.960 0.003 0.000 0.685 62 G C -0.422 174.406 174.900 -0.119 0.000 0.952 62 G CA 0.696 45.658 45.100 -0.230 0.000 0.793 62 G HN 2.790 nan 8.290 nan 0.000 0.492 63 H N -1.228 117.451 119.070 -0.653 0.000 3.042 63 H HA 0.706 5.264 4.556 0.003 0.000 0.346 63 H C -0.463 174.614 175.328 -0.418 0.000 1.294 63 H CA -1.700 54.179 56.048 -0.281 0.000 1.141 63 H CB 0.313 30.048 29.762 -0.045 0.000 1.872 63 H HN 0.581 nan 8.280 nan 0.000 0.541 64 W N 0.978 122.409 121.300 0.218 0.000 2.183 64 W HA 0.611 5.273 4.660 0.004 0.000 0.348 64 W C -0.290 176.339 176.519 0.182 0.000 1.257 64 W CA -0.525 56.950 57.345 0.217 0.000 1.324 64 W CB 0.722 30.338 29.460 0.259 0.000 1.144 64 W HN 0.452 nan 8.180 nan 0.000 0.622 65 I N 2.007 122.800 120.570 0.372 0.000 2.569 65 I HA 0.407 4.579 4.170 0.003 0.000 0.290 65 I C -0.282 175.912 176.117 0.128 0.000 1.088 65 I CA -1.314 60.114 61.300 0.213 0.000 1.047 65 I CB 1.530 39.634 38.000 0.173 0.000 1.237 65 I HN 0.449 nan 8.210 nan 0.000 0.421 66 A N 3.011 125.846 122.820 0.025 0.000 2.363 66 A HA 0.532 4.854 4.320 0.003 0.000 0.270 66 A C 0.796 178.333 177.584 -0.080 0.000 1.121 66 A CA -0.031 51.983 52.037 -0.038 0.000 0.800 66 A CB 0.230 19.172 19.000 -0.098 0.000 1.052 66 A HN 0.866 nan 8.150 nan 0.000 0.493 67 T N -1.005 113.498 114.554 -0.085 0.000 3.040 67 T HA 0.237 4.589 4.350 0.003 0.000 0.266 67 T C 0.186 174.816 174.700 -0.115 0.000 1.005 67 T CA 0.202 62.240 62.100 -0.103 0.000 0.906 67 T CB -0.922 67.874 68.868 -0.120 0.000 1.082 67 T HN 0.906 nan 8.240 nan 0.000 0.531 68 N N -1.400 117.226 118.700 -0.124 0.000 3.039 68 N HA 0.450 5.192 4.740 0.003 0.000 0.257 68 N C 1.121 176.518 175.510 -0.188 0.000 1.497 68 N CA -0.809 52.159 53.050 -0.137 0.000 0.861 68 N CB 0.789 39.200 38.487 -0.125 0.000 1.479 68 N HN -0.067 nan 8.380 nan 0.000 0.547 69 G N -0.072 108.567 108.800 -0.269 0.000 2.394 69 G HA2 -0.261 3.701 3.960 0.003 0.000 0.214 69 G HA3 -0.261 3.701 3.960 0.003 0.000 0.214 69 G C 0.889 175.447 174.900 -0.571 0.000 1.176 69 G CA 1.248 45.957 45.100 -0.653 0.000 0.786 69 G HN 0.726 nan 8.290 nan 0.000 0.533 70 D N 0.048 120.254 120.400 -0.323 0.000 2.116 70 D HA -0.165 4.477 4.640 0.003 0.000 0.193 70 D C 2.680 178.901 176.300 -0.131 0.000 0.998 70 D CA 2.089 55.972 54.000 -0.194 0.000 0.836 70 D CB -0.413 40.309 40.800 -0.129 0.000 0.951 70 D HN 0.293 nan 8.370 nan 0.000 0.449 71 T N -1.512 112.968 114.554 -0.123 0.000 2.851 71 T HA -0.061 4.291 4.350 0.003 0.000 0.262 71 T C 2.108 176.762 174.700 -0.076 0.000 1.043 71 T CA 1.491 63.554 62.100 -0.062 0.000 1.140 71 T CB -0.602 68.229 68.868 -0.062 0.000 0.872 71 T HN -0.019 nan 8.240 nan 0.000 0.446 72 V N 1.758 121.613 119.914 -0.098 0.000 2.252 72 V HA -0.212 3.910 4.120 0.003 0.000 0.249 72 V C 2.835 178.974 176.094 0.075 0.000 1.056 72 V CA 2.353 64.633 62.300 -0.033 0.000 1.022 72 V CB -0.669 31.164 31.823 0.016 0.000 0.641 72 V HN 0.532 nan 8.190 nan 0.000 0.445 73 K N -0.499 119.915 120.400 0.024 0.000 2.044 73 K HA -0.287 4.035 4.320 0.003 0.000 0.210 73 K C 2.289 178.939 176.600 0.084 0.000 1.049 73 K CA 2.179 58.514 56.287 0.079 0.000 0.927 73 K CB -0.222 32.276 32.500 -0.004 0.000 0.713 73 K HN 0.614 nan 8.250 nan 0.000 0.443 74 E N 0.416 120.636 120.200 0.033 0.000 2.051 74 E HA -0.168 4.184 4.350 0.003 0.000 0.192 74 E C 1.897 178.495 176.600 -0.003 0.000 0.991 74 E CA 1.204 57.640 56.400 0.059 0.000 0.799 74 E CB 0.157 29.928 29.700 0.118 0.000 0.748 74 E HN 0.030 nan 8.360 nan 0.000 0.449 75 V N 0.419 120.192 119.914 -0.235 0.000 2.332 75 V HA -0.274 3.848 4.120 0.003 0.000 0.248 75 V C 2.003 177.978 176.094 -0.198 0.000 1.055 75 V CA 1.994 63.924 62.300 -0.617 0.000 1.038 75 V CB -0.779 30.526 31.823 -0.863 0.000 0.651 75 V HN 0.399 nan 8.190 nan 0.000 0.450 76 Y N 1.212 121.454 120.300 -0.097 0.000 2.256 76 Y HA -0.248 4.303 4.550 0.003 0.000 0.288 76 Y C 2.793 178.717 175.900 0.039 0.000 1.155 76 Y CA 1.557 59.649 58.100 -0.013 0.000 1.203 76 Y CB -0.136 38.321 38.460 -0.004 0.000 0.980 76 Y HN 0.448 nan 8.280 nan 0.000 0.530 77 S N -1.618 114.202 115.700 0.201 0.000 2.496 77 S HA -0.060 4.412 4.470 0.003 0.000 0.224 77 S C 0.428 175.107 174.600 0.131 0.000 0.996 77 S CA 0.511 58.799 58.200 0.147 0.000 0.927 77 S CB 0.167 63.431 63.200 0.107 0.000 0.774 77 S HN 0.239 nan 8.310 nan 0.000 0.524 78 D N 2.214 122.719 120.400 0.175 0.000 2.438 78 D HA 0.358 5.000 4.640 0.003 0.000 0.257 78 D C -1.995 174.352 176.300 0.079 0.000 1.148 78 D CA -2.396 51.672 54.000 0.115 0.000 0.902 78 D CB 1.860 42.714 40.800 0.090 0.000 1.062 78 D HN 0.031 nan 8.370 nan 0.000 0.518 79 P HA -0.083 nan 4.420 nan 0.000 0.223 79 P C 1.294 178.567 177.300 -0.045 0.000 1.151 79 P CA 0.696 63.815 63.100 0.030 0.000 0.787 79 P CB 0.423 32.145 31.700 0.038 0.000 0.788 80 T N -0.160 114.343 114.554 -0.085 0.000 2.746 80 T HA -0.078 4.274 4.350 0.003 0.000 0.267 80 T C 1.997 176.546 174.700 -0.250 0.000 1.039 80 T CA 1.251 63.272 62.100 -0.133 0.000 1.142 80 T CB -0.229 68.568 68.868 -0.119 0.000 0.866 80 T HN 0.199 nan 8.240 nan 0.000 0.444 81 R N -0.733 119.507 120.500 -0.433 0.000 2.156 81 R HA 0.178 4.520 4.340 0.003 0.000 0.207 81 R C -0.472 175.219 176.300 -1.016 0.000 1.040 81 R CA 0.532 56.102 56.100 -0.882 0.000 1.013 81 R CB 0.388 29.855 30.300 -1.390 0.000 0.931 81 R HN 0.302 nan 8.270 nan 0.000 0.465 82 F N 0.003 119.862 119.950 -0.152 0.000 2.716 82 F HA 0.294 4.827 4.527 0.009 0.000 0.354 82 F C -0.051 175.686 175.800 -0.105 0.000 1.168 82 F CA -0.922 56.986 58.000 -0.153 0.000 1.045 82 F CB 1.595 40.474 39.000 -0.202 0.000 1.311 82 F HN -0.245 nan 8.300 nan 0.000 0.477 83 S N 0.904 116.632 115.700 0.045 0.000 2.616 83 S HA 0.387 4.859 4.470 0.003 0.000 0.277 83 S C 0.863 175.461 174.600 -0.004 0.000 1.234 83 S CA -0.428 57.780 58.200 0.013 0.000 1.028 83 S CB 1.317 64.512 63.200 -0.009 0.000 0.988 83 S HN 0.508 nan 8.310 nan 0.000 0.522 84 S N 2.381 118.070 115.700 -0.018 0.000 2.631 84 S HA 0.093 4.565 4.470 0.003 0.000 0.217 84 S C 1.453 176.022 174.600 -0.051 0.000 0.958 84 S CA -0.176 57.978 58.200 -0.078 0.000 0.920 84 S CB -0.227 62.858 63.200 -0.192 0.000 0.776 84 S HN 0.832 nan 8.310 nan 0.000 0.517 85 E N 1.016 121.200 120.200 -0.027 0.000 2.097 85 E HA -0.127 4.225 4.350 0.003 0.000 0.196 85 E C -0.267 176.299 176.600 -0.056 0.000 1.000 85 E CA 0.931 57.314 56.400 -0.029 0.000 0.804 85 E CB 0.276 29.964 29.700 -0.020 0.000 0.740 85 E HN 0.206 nan 8.360 nan 0.000 0.454 86 V N 1.657 121.532 119.914 -0.066 0.000 2.531 86 V HA 0.170 4.292 4.120 0.003 0.000 0.301 86 V C 0.479 176.515 176.094 -0.097 0.000 1.034 86 V CA -0.412 61.819 62.300 -0.114 0.000 0.865 86 V CB 1.596 33.349 31.823 -0.117 0.000 0.995 86 V HN 0.238 nan 8.190 nan 0.000 0.424 87 I N 1.279 121.792 120.570 -0.096 0.000 4.147 87 I HA 0.552 4.724 4.170 0.003 0.000 0.329 87 I C -0.031 176.166 176.117 0.134 0.000 1.424 87 I CA -0.046 61.251 61.300 -0.005 0.000 1.127 87 I CB 0.281 38.291 38.000 0.018 0.000 1.128 87 I HN 0.509 nan 8.210 nan 0.000 0.417 88 F N 0.268 120.219 119.950 0.003 0.000 2.685 88 F HA 0.809 5.339 4.527 0.005 0.000 0.315 88 F C -1.979 173.836 175.800 0.025 0.000 1.126 88 F CA -1.264 56.743 58.000 0.013 0.000 0.950 88 F CB 1.348 40.375 39.000 0.045 0.000 1.360 88 F HN -0.232 nan 8.300 nan 0.000 0.469 89 L N 2.735 124.203 121.223 0.409 0.000 2.346 89 L HA 0.599 4.941 4.340 0.003 0.000 0.274 89 L C -2.360 174.779 176.870 0.449 0.000 1.007 89 L CA -2.057 52.925 54.840 0.236 0.000 0.818 89 L CB 2.391 44.432 42.059 -0.030 0.000 1.284 89 L HN 0.473 nan 8.230 nan 0.000 0.424 90 P HA 0.076 nan 4.420 nan 0.000 0.274 90 P C -0.022 177.326 177.300 0.081 0.000 1.237 90 P CA -0.516 62.690 63.100 0.175 0.000 0.793 90 P CB 1.197 32.993 31.700 0.160 0.000 0.977 91 K N 1.824 122.245 120.400 0.035 0.000 2.044 91 K HA -0.226 4.096 4.320 0.003 0.000 0.210 91 K C 1.839 178.401 176.600 -0.063 0.000 1.049 91 K CA 2.289 58.555 56.287 -0.034 0.000 0.927 91 K CB -0.191 32.317 32.500 0.013 0.000 0.713 91 K HN 0.553 nan 8.250 nan 0.000 0.443 92 E N -0.110 120.089 120.200 -0.002 0.000 2.160 92 E HA -0.209 4.143 4.350 0.003 0.000 0.195 92 E C 1.852 178.456 176.600 0.007 0.000 0.991 92 E CA 1.173 57.573 56.400 -0.001 0.000 0.810 92 E CB -0.286 29.431 29.700 0.029 0.000 0.742 92 E HN 0.390 nan 8.360 nan 0.000 0.466 93 A N 1.724 124.582 122.820 0.064 0.000 1.872 93 A HA 0.054 4.376 4.320 0.003 0.000 0.214 93 A C 2.562 180.119 177.584 -0.044 0.000 1.187 93 A CA 1.355 53.521 52.037 0.215 0.000 0.614 93 A CB -1.231 18.020 19.000 0.417 0.000 0.826 93 A HN 0.388 nan 8.150 nan 0.000 0.442 94 G N -0.438 107.968 108.800 -0.658 0.000 2.422 94 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 94 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 94 G C 1.404 175.969 174.900 -0.558 0.000 1.146 94 G CA 1.028 45.286 45.100 -1.403 0.000 0.769 94 G HN 0.642 nan 8.290 nan 0.000 0.547 95 E N 0.002 120.020 120.200 -0.303 0.000 2.085 95 E HA -0.136 4.216 4.350 0.003 0.000 0.194 95 E C 2.482 178.978 176.600 -0.175 0.000 0.994 95 E CA 1.064 57.356 56.400 -0.179 0.000 0.801 95 E CB 0.028 29.658 29.700 -0.117 0.000 0.743 95 E HN 0.149 nan 8.360 nan 0.000 0.453 96 K N -0.368 119.908 120.400 -0.206 0.000 2.243 96 K HA -0.011 4.311 4.320 0.003 0.000 0.201 96 K C 0.179 176.466 176.600 -0.522 0.000 1.051 96 K CA 0.739 56.807 56.287 -0.366 0.000 0.970 96 K CB 0.138 32.376 32.500 -0.437 0.000 0.755 96 K HN 0.126 nan 8.250 nan 0.000 0.465 97 Y N 1.516 121.822 120.300 0.010 0.000 2.723 97 Y HA 0.308 4.860 4.550 0.004 0.000 0.374 97 Y C -0.304 175.678 175.900 0.136 0.000 1.062 97 Y CA -0.732 57.446 58.100 0.130 0.000 1.321 97 Y CB -0.015 38.646 38.460 0.335 0.000 1.405 97 Y HN -0.079 nan 8.280 nan 0.000 0.583 98 Q N 0.968 120.842 119.800 0.123 0.000 2.260 98 Q HA 0.727 5.069 4.340 0.003 0.000 0.238 98 Q C -0.557 175.512 176.000 0.114 0.000 0.948 98 Q CA -0.417 55.443 55.803 0.095 0.000 0.895 98 Q CB 1.675 30.421 28.738 0.013 0.000 1.218 98 Q HN 0.441 nan 8.270 nan 0.000 0.470 99 M N 0.045 119.704 119.600 0.099 0.000 2.664 99 M HA 0.475 4.957 4.480 0.003 0.000 0.279 99 M C -1.330 175.003 176.300 0.054 0.000 1.275 99 M CA -0.881 54.472 55.300 0.089 0.000 0.829 99 M CB 2.393 35.059 32.600 0.111 0.000 1.727 99 M HN 0.238 nan 8.290 nan 0.000 0.459 100 V N 2.328 122.265 119.914 0.037 0.000 2.398 100 V HA 0.461 4.583 4.120 0.003 0.000 0.286 100 V C -1.993 174.129 176.094 0.046 0.000 1.026 100 V CA -0.897 61.388 62.300 -0.025 0.000 0.868 100 V CB 1.700 33.450 31.823 -0.120 0.000 0.982 100 V HN 0.712 nan 8.190 nan 0.000 0.443 101 P HA 0.111 nan 4.420 nan 0.000 0.276 101 P C 1.130 178.617 177.300 0.313 0.000 1.585 101 P CA 0.028 63.205 63.100 0.129 0.000 1.162 101 P CB 0.249 32.069 31.700 0.200 0.000 1.556 102 T N -1.015 113.675 114.554 0.226 0.000 2.946 102 T HA -0.196 4.156 4.350 0.003 0.000 0.271 102 T C 1.472 176.178 174.700 0.010 0.000 1.104 102 T CA 1.422 63.596 62.100 0.124 0.000 1.114 102 T CB -0.672 68.247 68.868 0.085 0.000 0.867 102 T HN 0.273 nan 8.240 nan 0.000 0.513 103 K N 0.199 120.639 120.400 0.068 0.000 2.379 103 K HA 0.325 4.647 4.320 0.003 0.000 0.194 103 K C 0.693 177.328 176.600 0.059 0.000 1.031 103 K CA -0.029 56.274 56.287 0.026 0.000 1.037 103 K CB -0.073 32.437 32.500 0.016 0.000 0.824 103 K HN 0.347 nan 8.250 nan 0.000 0.516 104 M N 2.089 121.781 119.600 0.153 0.000 2.277 104 M HA 0.230 4.712 4.480 0.003 0.000 0.350 104 M C -0.662 175.773 176.300 0.225 0.000 1.180 104 M CA -0.643 54.760 55.300 0.172 0.000 1.103 104 M CB 1.183 33.901 32.600 0.198 0.000 1.577 104 M HN 0.021 nan 8.290 nan 0.000 0.459 105 D N 2.613 123.100 120.400 0.146 0.000 2.388 105 D HA 0.415 5.057 4.640 0.003 0.000 0.254 105 D C -2.397 173.971 176.300 0.113 0.000 1.111 105 D CA -1.243 52.825 54.000 0.114 0.000 0.993 105 D CB 0.570 41.410 40.800 0.067 0.000 1.118 105 D HN 0.213 nan 8.370 nan 0.000 0.502 106 P HA 0.129 nan 4.420 nan 0.000 0.271 106 P C -1.655 175.688 177.300 0.071 0.000 1.218 106 P CA -0.811 62.348 63.100 0.099 0.000 0.780 106 P CB 0.177 31.917 31.700 0.067 0.000 0.901 107 P HA 0.006 nan 4.420 nan 0.000 0.235 107 P C 1.228 178.597 177.300 0.115 0.000 1.177 107 P CA 0.707 63.855 63.100 0.081 0.000 0.785 107 P CB 0.341 32.072 31.700 0.051 0.000 0.885 108 E N 0.212 120.494 120.200 0.137 0.000 2.097 108 E HA -0.279 4.073 4.350 0.003 0.000 0.196 108 E C 2.101 178.873 176.600 0.287 0.000 1.000 108 E CA 1.127 57.640 56.400 0.189 0.000 0.804 108 E CB -0.356 29.440 29.700 0.160 0.000 0.740 108 E HN 0.345 nan 8.360 nan 0.000 0.454 109 H N -0.098 119.057 119.070 0.142 0.000 2.390 109 H HA -0.110 4.447 4.556 0.001 0.000 0.298 109 H C 1.888 177.305 175.328 0.148 0.000 1.106 109 H CA 2.501 58.635 56.048 0.142 0.000 1.297 109 H CB -0.377 29.383 29.762 -0.003 0.000 1.375 109 H HN 0.081 nan 8.280 nan 0.000 0.509 110 T N 1.391 115.955 114.554 0.017 0.000 2.635 110 T HA -0.136 4.216 4.350 0.003 0.000 0.267 110 T C -0.481 174.127 174.700 -0.155 0.000 1.040 110 T CA 1.956 63.995 62.100 -0.102 0.000 1.156 110 T CB -1.092 67.773 68.868 -0.005 0.000 0.863 110 T HN 0.463 nan 8.240 nan 0.000 0.430 111 P HA -0.014 nan 4.420 nan 0.000 0.219 111 P C 0.788 177.886 177.300 -0.336 0.000 1.150 111 P CA 0.988 63.933 63.100 -0.259 0.000 0.814 111 P CB -0.199 31.289 31.700 -0.352 0.000 0.787 112 Y N -0.415 119.811 120.300 -0.122 0.000 2.263 112 Y HA -0.107 4.443 4.550 -0.001 0.000 0.292 112 Y C 2.724 178.535 175.900 -0.149 0.000 1.130 112 Y CA 0.858 58.898 58.100 -0.100 0.000 1.179 112 Y CB -0.578 37.851 38.460 -0.051 0.000 0.998 112 Y HN -0.199 nan 8.280 nan 0.000 0.532 113 R N 1.649 122.035 120.500 -0.190 0.000 2.075 113 R HA -0.133 4.209 4.340 0.003 0.000 0.232 113 R C 2.109 178.348 176.300 -0.101 0.000 1.126 113 R CA 1.604 57.579 56.100 -0.209 0.000 0.963 113 R CB -0.513 29.511 30.300 -0.459 0.000 0.858 113 R HN 0.222 nan 8.270 nan 0.000 0.435 114 K N -0.101 120.229 120.400 -0.118 0.000 2.032 114 K HA -0.136 4.186 4.320 0.003 0.000 0.209 114 K C 1.799 178.367 176.600 -0.055 0.000 1.048 114 K CA 1.679 57.918 56.287 -0.080 0.000 0.927 114 K CB -0.314 32.130 32.500 -0.093 0.000 0.712 114 K HN 0.228 nan 8.250 nan 0.000 0.441 115 A N 1.846 124.630 122.820 -0.061 0.000 1.865 115 A HA -0.163 4.159 4.320 0.003 0.000 0.217 115 A C 2.285 179.875 177.584 0.010 0.000 1.191 115 A CA 1.625 53.647 52.037 -0.025 0.000 0.623 115 A CB -0.752 18.239 19.000 -0.015 0.000 0.826 115 A HN 0.351 nan 8.150 nan 0.000 0.444 116 L N -0.414 120.825 121.223 0.027 0.000 1.990 116 L HA -0.273 4.069 4.340 0.003 0.000 0.213 116 L C 2.212 179.102 176.870 0.032 0.000 1.072 116 L CA 1.807 56.675 54.840 0.046 0.000 0.755 116 L CB -0.935 41.160 42.059 0.060 0.000 0.889 116 L HN 0.322 nan 8.230 nan 0.000 0.432 117 D N 0.097 120.506 120.400 0.016 0.000 2.228 117 D HA -0.178 4.463 4.640 0.003 0.000 0.203 117 D C 2.147 178.455 176.300 0.012 0.000 0.988 117 D CA 1.066 55.077 54.000 0.018 0.000 0.864 117 D CB -0.125 40.678 40.800 0.006 0.000 0.928 117 D HN 0.334 nan 8.370 nan 0.000 0.469 118 K N -0.116 120.286 120.400 0.003 0.000 2.074 118 K HA -0.101 4.221 4.320 0.003 0.000 0.209 118 K C 2.056 178.660 176.600 0.006 0.000 1.048 118 K CA 1.389 57.675 56.287 -0.001 0.000 0.926 118 K CB -0.233 32.263 32.500 -0.006 0.000 0.713 118 K HN 0.155 nan 8.250 nan 0.000 0.444 119 G N -0.141 108.670 108.800 0.018 0.000 2.838 119 G HA2 0.017 3.979 3.960 0.003 0.000 0.210 119 G HA3 0.017 3.979 3.960 0.003 0.000 0.210 119 G C 1.127 176.046 174.900 0.032 0.000 1.153 119 G CA -0.008 45.104 45.100 0.021 0.000 0.778 119 G HN 0.089 nan 8.290 nan 0.000 0.539 120 L N 0.805 122.053 121.223 0.043 0.000 2.966 120 L HA 0.219 4.561 4.340 0.003 0.000 0.262 120 L C 0.764 177.697 176.870 0.105 0.000 1.165 120 L CA -0.403 54.476 54.840 0.066 0.000 0.978 120 L CB 0.024 42.120 42.059 0.063 0.000 1.337 120 L HN 0.224 nan 8.230 nan 0.000 0.563 121 N N 0.537 119.271 118.700 0.057 0.000 2.381 121 N HA -0.068 4.674 4.740 0.003 0.000 0.241 121 N C 1.074 176.527 175.510 -0.096 0.000 1.279 121 N CA -0.418 52.639 53.050 0.012 0.000 0.896 121 N CB 1.601 40.068 38.487 -0.034 0.000 1.118 121 N HN -0.077 nan 8.380 nan 0.000 0.438 122 L N 1.889 122.868 121.223 -0.408 0.000 2.013 122 L HA -0.160 4.182 4.340 0.003 0.000 0.212 122 L C 2.516 179.275 176.870 -0.186 0.000 1.073 122 L CA 2.250 56.790 54.840 -0.500 0.000 0.753 122 L CB -1.377 40.244 42.059 -0.730 0.000 0.890 122 L HN 0.822 nan 8.230 nan 0.000 0.432 123 A N -0.955 121.779 122.820 -0.144 0.000 1.898 123 A HA -0.217 4.105 4.320 0.003 0.000 0.216 123 A C 2.355 179.912 177.584 -0.044 0.000 1.181 123 A CA 1.764 53.755 52.037 -0.077 0.000 0.620 123 A CB -0.544 18.416 19.000 -0.066 0.000 0.819 123 A HN 0.422 nan 8.150 nan 0.000 0.442 124 K N 0.056 120.433 120.400 -0.038 0.000 2.026 124 K HA -0.061 4.261 4.320 0.003 0.000 0.208 124 K C 1.614 178.213 176.600 -0.002 0.000 1.048 124 K CA 1.412 57.689 56.287 -0.016 0.000 0.929 124 K CB -0.379 32.116 32.500 -0.009 0.000 0.713 124 K HN 0.330 nan 8.250 nan 0.000 0.439 125 I N 1.302 121.876 120.570 0.006 0.000 2.264 125 I HA -0.244 3.928 4.170 0.003 0.000 0.248 125 I C 2.367 178.503 176.117 0.031 0.000 1.111 125 I CA 1.310 62.630 61.300 0.033 0.000 1.382 125 I CB -1.048 36.994 38.000 0.071 0.000 1.060 125 I HN 0.349 nan 8.210 nan 0.000 0.418 126 R N 1.695 122.201 120.500 0.011 0.000 2.103 126 R HA -0.201 4.141 4.340 0.003 0.000 0.242 126 R C 2.014 178.325 176.300 0.019 0.000 1.142 126 R CA 1.554 57.663 56.100 0.015 0.000 0.960 126 R CB -0.049 30.250 30.300 -0.001 0.000 0.858 126 R HN 0.334 nan 8.270 nan 0.000 0.439 127 K N -0.196 120.210 120.400 0.010 0.000 2.442 127 K HA -0.035 4.287 4.320 0.003 0.000 0.198 127 K C 1.450 178.059 176.600 0.015 0.000 1.042 127 K CA 0.636 56.928 56.287 0.009 0.000 0.958 127 K CB 0.313 32.814 32.500 0.001 0.000 0.766 127 K HN 0.123 nan 8.250 nan 0.000 0.474 128 V N 0.912 120.840 119.914 0.023 0.000 3.621 128 V HA -0.034 4.088 4.120 0.003 0.000 0.285 128 V C 1.939 178.060 176.094 0.044 0.000 1.346 128 V CA 0.410 62.725 62.300 0.026 0.000 1.104 128 V CB 0.224 32.061 31.823 0.024 0.000 0.913 128 V HN 0.265 nan 8.190 nan 0.000 0.432 129 E N 0.452 120.683 120.200 0.052 0.000 2.085 129 E HA -0.273 4.079 4.350 0.003 0.000 0.194 129 E C 1.593 178.234 176.600 0.069 0.000 0.994 129 E CA 1.710 58.153 56.400 0.070 0.000 0.801 129 E CB 0.120 29.860 29.700 0.065 0.000 0.743 129 E HN 0.570 nan 8.360 nan 0.000 0.453 130 D N 0.403 120.832 120.400 0.049 0.000 2.123 130 D HA -0.153 4.489 4.640 0.003 0.000 0.196 130 D C 1.825 178.153 176.300 0.047 0.000 0.992 130 D CA 1.110 55.137 54.000 0.045 0.000 0.833 130 D CB -0.063 40.755 40.800 0.030 0.000 0.954 130 D HN 0.209 nan 8.370 nan 0.000 0.455 131 K N 0.265 120.688 120.400 0.038 0.000 2.062 131 K HA -0.028 4.294 4.320 0.003 0.000 0.205 131 K C 2.205 178.832 176.600 0.044 0.000 1.051 131 K CA 0.464 56.769 56.287 0.030 0.000 0.941 131 K CB -0.037 32.470 32.500 0.011 0.000 0.719 131 K HN 0.002 nan 8.250 nan 0.000 0.440 132 V N 1.601 121.555 119.914 0.067 0.000 2.407 132 V HA -0.228 3.894 4.120 0.003 0.000 0.248 132 V C 2.405 178.614 176.094 0.192 0.000 1.055 132 V CA 1.660 64.028 62.300 0.113 0.000 1.049 132 V CB -0.495 31.428 31.823 0.167 0.000 0.662 132 V HN 0.310 nan 8.190 nan 0.000 0.455 133 R N -0.032 120.561 120.500 0.155 0.000 2.115 133 R HA -0.173 4.169 4.340 0.003 0.000 0.230 133 R C 2.299 178.678 176.300 0.131 0.000 1.111 133 R CA 1.706 57.899 56.100 0.156 0.000 0.976 133 R CB -0.137 30.227 30.300 0.107 0.000 0.870 133 R HN 0.636 nan 8.270 nan 0.000 0.445 134 E N -0.314 119.942 120.200 0.092 0.000 2.158 134 E HA -0.097 4.255 4.350 0.003 0.000 0.191 134 E C 1.750 178.385 176.600 0.059 0.000 0.982 134 E CA 0.744 57.180 56.400 0.061 0.000 0.823 134 E CB 0.301 30.024 29.700 0.038 0.000 0.766 134 E HN 0.188 nan 8.360 nan 0.000 0.468 135 V N 1.237 121.195 119.914 0.073 0.000 2.295 135 V HA -0.270 3.852 4.120 0.003 0.000 0.246 135 V C 2.440 178.621 176.094 0.145 0.000 1.049 135 V CA 1.851 64.172 62.300 0.035 0.000 1.024 135 V CB -0.718 31.071 31.823 -0.057 0.000 0.648 135 V HN 0.396 nan 8.190 nan 0.000 0.447 136 A N 0.823 123.850 122.820 0.345 0.000 1.865 136 A HA -0.252 4.070 4.320 0.003 0.000 0.217 136 A C 2.555 180.310 177.584 0.284 0.000 1.191 136 A CA 2.732 55.052 52.037 0.472 0.000 0.623 136 A CB -0.933 18.337 19.000 0.451 0.000 0.826 136 A HN 0.695 nan 8.150 nan 0.000 0.444 137 S N -0.701 115.086 115.700 0.145 0.000 2.383 137 S HA -0.104 4.368 4.470 0.003 0.000 0.227 137 S C 2.046 176.633 174.600 -0.022 0.000 1.026 137 S CA 1.545 59.770 58.200 0.042 0.000 0.981 137 S CB -0.607 62.606 63.200 0.022 0.000 0.818 137 S HN 0.433 nan 8.310 nan 0.000 0.472 138 S N 2.217 117.906 115.700 -0.018 0.000 2.355 138 S HA 0.147 4.619 4.470 0.003 0.000 0.222 138 S C 1.845 176.375 174.600 -0.116 0.000 1.031 138 S CA 1.227 59.385 58.200 -0.069 0.000 0.993 138 S CB -0.623 62.537 63.200 -0.067 0.000 0.859 138 S HN 0.433 nan 8.310 nan 0.000 0.453 139 L N 1.001 122.169 121.223 -0.092 0.000 2.012 139 L HA -0.149 4.193 4.340 0.003 0.000 0.210 139 L C 2.235 178.944 176.870 -0.268 0.000 1.073 139 L CA 1.330 56.124 54.840 -0.076 0.000 0.748 139 L CB -0.586 41.469 42.059 -0.007 0.000 0.891 139 L HN 0.295 nan 8.230 nan 0.000 0.431 140 I N -0.182 120.259 120.570 -0.216 0.000 2.286 140 I HA -0.298 3.874 4.170 0.003 0.000 0.248 140 I C 2.086 177.715 176.117 -0.814 0.000 1.115 140 I CA 1.418 62.324 61.300 -0.656 0.000 1.392 140 I CB -0.270 37.566 38.000 -0.273 0.000 1.065 140 I HN 0.290 nan 8.210 nan 0.000 0.418 141 D N 0.171 120.319 120.400 -0.419 0.000 2.264 141 D HA -0.141 4.501 4.640 0.003 0.000 0.208 141 D C 2.158 178.302 176.300 -0.260 0.000 0.966 141 D CA 0.939 54.767 54.000 -0.286 0.000 0.864 141 D CB 0.186 40.892 40.800 -0.157 0.000 0.933 141 D HN 0.112 nan 8.370 nan 0.000 0.499 142 S N -0.835 114.674 115.700 -0.319 0.000 2.399 142 S HA -0.114 4.358 4.470 0.003 0.000 0.231 142 S C 1.141 175.723 174.600 -0.029 0.000 1.022 142 S CA 1.269 59.381 58.200 -0.147 0.000 0.983 142 S CB -0.261 62.907 63.200 -0.054 0.000 0.803 142 S HN 0.612 nan 8.310 nan 0.000 0.480 143 F N -1.362 118.639 119.950 0.084 0.000 2.856 143 F HA 0.704 5.233 4.527 0.003 0.000 0.338 143 F C 1.608 177.558 175.800 0.250 0.000 1.100 143 F CA -0.512 57.577 58.000 0.149 0.000 1.150 143 F CB -0.580 38.542 39.000 0.204 0.000 1.101 143 F HN 0.030 nan 8.300 nan 0.000 0.548 144 A N 1.647 124.532 122.820 0.107 0.000 1.917 144 A HA -0.029 4.293 4.320 0.003 0.000 0.219 144 A C 2.440 180.233 177.584 0.348 0.000 1.182 144 A CA 2.408 54.539 52.037 0.157 0.000 0.633 144 A CB -1.304 17.590 19.000 -0.176 0.000 0.819 144 A HN 0.540 nan 8.150 nan 0.000 0.448 145 A N -0.602 122.323 122.820 0.176 0.000 2.019 145 A HA -0.130 4.192 4.320 0.003 0.000 0.219 145 A C 2.159 179.815 177.584 0.120 0.000 1.164 145 A CA 1.285 53.401 52.037 0.131 0.000 0.644 145 A CB -0.438 18.597 19.000 0.059 0.000 0.805 145 A HN 0.559 nan 8.150 nan 0.000 0.449 146 R N -1.399 119.187 120.500 0.143 0.000 2.235 146 R HA 0.028 4.370 4.340 0.003 0.000 0.213 146 R C 1.561 177.725 176.300 -0.227 0.000 1.059 146 R CA 0.651 56.752 56.100 0.002 0.000 0.997 146 R CB -0.326 29.997 30.300 0.038 0.000 0.884 146 R HN 0.716 nan 8.270 nan 0.000 0.462 147 G N 1.895 110.444 108.800 -0.419 0.000 2.168 147 G HA2 -0.333 3.629 3.960 0.003 0.000 0.263 147 G HA3 -0.333 3.629 3.960 0.003 0.000 0.263 147 G C -0.094 173.751 174.900 -1.758 0.000 0.977 147 G CA 0.903 45.253 45.100 -1.251 0.000 0.659 147 G HN 0.542 nan 8.290 nan 0.000 0.533 148 E N -1.462 117.882 120.200 -1.425 0.000 2.388 148 E HA 0.573 4.925 4.350 0.003 0.000 0.280 148 E C -0.409 175.927 176.600 -0.439 0.000 1.019 148 E CA -0.593 55.205 56.400 -1.004 0.000 0.806 148 E CB 1.563 30.966 29.700 -0.495 0.000 1.246 148 E HN 1.262 nan 8.360 nan 0.000 0.443 149 C N 0.354 119.536 119.300 -0.197 0.000 3.307 149 C HA 0.585 5.047 4.460 0.003 0.000 0.333 149 C C -1.325 173.587 174.990 -0.129 0.000 1.291 149 C CA -0.894 58.017 59.018 -0.178 0.000 1.273 149 C CB 1.058 28.478 27.740 -0.533 0.000 1.580 149 C HN 0.861 nan 8.230 nan 0.000 0.481 150 D N 0.774 121.091 120.400 -0.140 0.000 2.393 150 D HA 0.249 4.891 4.640 0.003 0.000 0.232 150 D C 0.542 176.791 176.300 -0.084 0.000 1.192 150 D CA -0.692 53.249 54.000 -0.099 0.000 0.882 150 D CB 0.218 40.966 40.800 -0.086 0.000 1.038 150 D HN 0.511 nan 8.370 nan 0.000 0.499 151 F N 4.266 124.117 119.950 -0.164 0.000 2.126 151 F HA -0.191 4.337 4.527 0.003 0.000 0.299 151 F C 1.940 177.696 175.800 -0.072 0.000 1.096 151 F CA 1.859 59.770 58.000 -0.148 0.000 1.255 151 F CB 0.006 38.864 39.000 -0.236 0.000 0.997 151 F HN 0.457 nan 8.300 nan 0.000 0.479 152 A N 0.330 123.127 122.820 -0.039 0.000 1.858 152 A HA -0.067 4.255 4.320 0.003 0.000 0.216 152 A C 2.410 179.916 177.584 -0.130 0.000 1.190 152 A CA 1.993 53.972 52.037 -0.097 0.000 0.617 152 A CB -1.600 17.373 19.000 -0.046 0.000 0.827 152 A HN 0.497 nan 8.150 nan 0.000 0.443 153 A N -0.407 122.356 122.820 -0.094 0.000 1.897 153 A HA -0.078 4.244 4.320 0.003 0.000 0.215 153 A C 1.835 179.385 177.584 -0.056 0.000 1.181 153 A CA 1.522 53.519 52.037 -0.066 0.000 0.620 153 A CB -0.377 18.594 19.000 -0.049 0.000 0.821 153 A HN 0.626 nan 8.150 nan 0.000 0.443 154 E N -3.268 116.890 120.200 -0.071 0.000 2.472 154 E HA 0.102 4.454 4.350 0.003 0.000 0.196 154 E C 1.083 177.765 176.600 0.136 0.000 1.033 154 E CA 0.398 56.816 56.400 0.030 0.000 0.886 154 E CB 0.136 29.847 29.700 0.017 0.000 0.944 154 E HN 0.792 nan 8.360 nan 0.000 0.492 155 Y N -0.032 120.127 120.300 -0.236 0.000 3.011 155 Y HA 0.309 4.861 4.550 0.003 0.000 0.231 155 Y C 2.181 177.900 175.900 -0.302 0.000 0.983 155 Y CA 0.738 58.676 58.100 -0.269 0.000 1.429 155 Y CB -0.213 37.930 38.460 -0.528 0.000 1.491 155 Y HN -0.046 nan 8.280 nan 0.000 0.444 156 A N 0.686 123.280 122.820 -0.376 0.000 1.902 156 A HA -0.175 4.147 4.320 0.003 0.000 0.217 156 A C 1.838 179.397 177.584 -0.040 0.000 1.181 156 A CA 2.140 54.072 52.037 -0.174 0.000 0.623 156 A CB -0.684 18.206 19.000 -0.183 0.000 0.818 156 A HN 0.650 nan 8.150 nan 0.000 0.443 157 E N -1.141 119.019 120.200 -0.066 0.000 2.274 157 E HA -0.074 4.278 4.350 0.003 0.000 0.194 157 E C 1.433 178.034 176.600 0.001 0.000 0.996 157 E CA 0.584 56.971 56.400 -0.023 0.000 0.840 157 E CB -0.017 29.661 29.700 -0.035 0.000 0.772 157 E HN 0.419 nan 8.360 nan 0.000 0.491 158 L N -0.827 120.394 121.223 -0.003 0.000 2.316 158 L HA 0.044 4.386 4.340 0.003 0.000 0.207 158 L C 1.790 178.730 176.870 0.116 0.000 1.070 158 L CA 0.812 55.693 54.840 0.068 0.000 0.820 158 L CB -0.639 41.449 42.059 0.049 0.000 0.992 158 L HN 0.091 nan 8.230 nan 0.000 0.466 159 F N 2.019 121.838 119.950 -0.218 0.000 2.087 159 F HA -0.210 4.318 4.527 0.003 0.000 0.299 159 F C -0.596 175.193 175.800 -0.018 0.000 1.100 159 F CA 1.984 59.825 58.000 -0.265 0.000 1.226 159 F CB -1.393 37.281 39.000 -0.543 0.000 0.983 159 F HN 0.118 nan 8.300 nan 0.000 0.479 160 P HA -0.160 nan 4.420 nan 0.000 0.216 160 P C 2.196 179.470 177.300 -0.045 0.000 1.153 160 P CA 1.676 64.755 63.100 -0.035 0.000 0.848 160 P CB -0.161 31.599 31.700 0.099 0.000 0.787 161 V N -0.613 119.289 119.914 -0.019 0.000 2.343 161 V HA -0.296 3.826 4.120 0.003 0.000 0.247 161 V C 2.075 178.151 176.094 -0.030 0.000 1.051 161 V CA 2.199 64.480 62.300 -0.031 0.000 1.036 161 V CB -1.111 30.657 31.823 -0.092 0.000 0.654 161 V HN 0.123 nan 8.190 nan 0.000 0.451 162 H N -0.947 118.062 119.070 -0.101 0.000 2.353 162 H HA -0.114 4.444 4.556 0.003 0.000 0.300 162 H C 2.196 177.433 175.328 -0.151 0.000 1.090 162 H CA 2.103 58.080 56.048 -0.117 0.000 1.327 162 H CB -0.258 29.408 29.762 -0.159 0.000 1.383 162 H HN 0.360 nan 8.280 nan 0.000 0.508 163 V N 0.245 120.070 119.914 -0.149 0.000 2.343 163 V HA -0.249 3.873 4.120 0.003 0.000 0.247 163 V C 2.077 178.150 176.094 -0.035 0.000 1.051 163 V CA 1.781 63.974 62.300 -0.179 0.000 1.036 163 V CB -0.660 30.959 31.823 -0.340 0.000 0.654 163 V HN 0.355 nan 8.190 nan 0.000 0.451 164 F N 0.391 120.279 119.950 -0.103 0.000 2.126 164 F HA -0.254 4.275 4.527 0.003 0.000 0.299 164 F C 2.406 178.193 175.800 -0.022 0.000 1.096 164 F CA 1.854 59.825 58.000 -0.048 0.000 1.255 164 F CB -0.176 38.795 39.000 -0.048 0.000 0.997 164 F HN 0.059 nan 8.300 nan 0.000 0.479 165 M N 0.317 119.920 119.600 0.006 0.000 2.108 165 M HA -0.156 4.326 4.480 0.003 0.000 0.261 165 M C 2.509 178.734 176.300 -0.124 0.000 1.066 165 M CA 1.688 56.951 55.300 -0.062 0.000 1.107 165 M CB -2.213 30.371 32.600 -0.026 0.000 1.356 165 M HN 0.314 nan 8.290 nan 0.000 0.406 166 A N 0.664 123.427 122.820 -0.095 0.000 1.873 166 A HA -0.049 4.273 4.320 0.003 0.000 0.215 166 A C 2.290 179.803 177.584 -0.118 0.000 1.186 166 A CA 1.089 53.079 52.037 -0.079 0.000 0.616 166 A CB -0.810 18.162 19.000 -0.046 0.000 0.823 166 A HN 0.480 nan 8.150 nan 0.000 0.442 167 L N -1.160 119.965 121.223 -0.163 0.000 2.201 167 L HA -0.086 4.256 4.340 0.003 0.000 0.212 167 L C 2.568 179.286 176.870 -0.255 0.000 1.105 167 L CA 1.116 55.853 54.840 -0.172 0.000 0.775 167 L CB -0.557 41.420 42.059 -0.137 0.000 0.913 167 L HN 0.447 nan 8.230 nan 0.000 0.440 168 A N -1.152 121.412 122.820 -0.427 0.000 2.308 168 A HA 0.007 4.329 4.320 0.003 0.000 0.217 168 A C 0.481 177.941 177.584 -0.206 0.000 1.216 168 A CA 0.078 51.861 52.037 -0.422 0.000 0.864 168 A CB -0.114 18.380 19.000 -0.843 0.000 0.902 168 A HN 0.423 nan 8.150 nan 0.000 0.499 169 D N -1.037 119.271 120.400 -0.153 0.000 2.927 169 D HA -0.123 4.519 4.640 0.003 0.000 0.236 169 D C -1.083 175.192 176.300 -0.041 0.000 1.163 169 D CA 0.488 54.442 54.000 -0.077 0.000 0.801 169 D CB -1.253 39.512 40.800 -0.059 0.000 0.975 169 D HN 0.117 nan 8.370 nan 0.000 0.413 170 L N 1.920 123.129 121.223 -0.023 0.000 2.362 170 L HA 0.611 4.953 4.340 0.003 0.000 0.271 170 L C -1.819 175.080 176.870 0.049 0.000 1.002 170 L CA -2.107 52.766 54.840 0.055 0.000 0.818 170 L CB 1.342 43.484 42.059 0.138 0.000 1.298 170 L HN -0.000 nan 8.230 nan 0.000 0.420 171 P HA 0.099 nan 4.420 nan 0.000 0.264 171 P C 1.070 178.390 177.300 0.034 0.000 1.193 171 P CA -0.069 63.059 63.100 0.046 0.000 0.763 171 P CB 0.508 32.242 31.700 0.057 0.000 0.810 172 L N 2.484 123.714 121.223 0.011 0.000 2.353 172 L HA -0.136 4.206 4.340 0.003 0.000 0.220 172 L C 1.898 178.752 176.870 -0.027 0.000 1.133 172 L CA 1.336 56.165 54.840 -0.019 0.000 0.798 172 L CB -0.634 41.429 42.059 0.006 0.000 0.922 172 L HN 0.513 nan 8.230 nan 0.000 0.445 173 E N -0.851 119.350 120.200 0.002 0.000 2.511 173 E HA -0.135 4.217 4.350 0.003 0.000 0.196 173 E C 0.411 177.010 176.600 -0.001 0.000 1.066 173 E CA 0.471 56.871 56.400 0.001 0.000 0.871 173 E CB -0.166 29.542 29.700 0.013 0.000 0.863 173 E HN 0.410 nan 8.360 nan 0.000 0.520 174 D N 0.716 121.121 120.400 0.008 0.000 2.339 174 D HA 0.171 4.813 4.640 0.003 0.000 0.217 174 D C 1.799 178.039 176.300 -0.100 0.000 1.050 174 D CA -0.123 53.877 54.000 0.000 0.000 0.856 174 D CB 0.027 40.897 40.800 0.116 0.000 0.922 174 D HN 0.201 nan 8.370 nan 0.000 0.518 175 I N 1.589 122.090 120.570 -0.115 0.000 2.145 175 I HA -0.250 3.922 4.170 0.003 0.000 0.244 175 I C -0.603 175.416 176.117 -0.162 0.000 1.075 175 I CA 1.441 62.638 61.300 -0.172 0.000 1.332 175 I CB -1.151 36.698 38.000 -0.250 0.000 1.033 175 I HN 0.028 nan 8.210 nan 0.000 0.410 176 P HA -0.173 nan 4.420 nan 0.000 0.215 176 P C 1.995 179.171 177.300 -0.207 0.000 1.157 176 P CA 1.221 64.242 63.100 -0.132 0.000 0.868 176 P CB 0.005 31.651 31.700 -0.090 0.000 0.788 177 V N -0.638 119.125 119.914 -0.252 0.000 2.427 177 V HA -0.185 3.937 4.120 0.003 0.000 0.248 177 V C 2.139 177.838 176.094 -0.659 0.000 1.051 177 V CA 1.597 63.624 62.300 -0.455 0.000 1.048 177 V CB -1.050 30.550 31.823 -0.372 0.000 0.666 177 V HN -0.012 nan 8.190 nan 0.000 0.456 178 L N -0.347 120.618 121.223 -0.431 0.000 2.056 178 L HA -0.109 4.233 4.340 0.003 0.000 0.207 178 L C 2.658 179.392 176.870 -0.228 0.000 1.078 178 L CA 1.774 56.432 54.840 -0.303 0.000 0.749 178 L CB -0.727 41.196 42.059 -0.228 0.000 0.901 178 L HN 0.333 nan 8.230 nan 0.000 0.433 179 S N -0.385 115.189 115.700 -0.211 0.000 2.383 179 S HA -0.256 4.216 4.470 0.003 0.000 0.229 179 S C 1.831 176.348 174.600 -0.138 0.000 1.030 179 S CA 1.603 59.709 58.200 -0.156 0.000 1.002 179 S CB -0.211 62.913 63.200 -0.126 0.000 0.829 179 S HN 0.454 nan 8.310 nan 0.000 0.467 180 E N 0.382 120.467 120.200 -0.191 0.000 2.051 180 E HA -0.161 4.191 4.350 0.003 0.000 0.192 180 E C 1.667 178.265 176.600 -0.003 0.000 0.991 180 E CA 1.113 57.434 56.400 -0.132 0.000 0.799 180 E CB -0.261 29.317 29.700 -0.203 0.000 0.748 180 E HN 0.736 nan 8.360 nan 0.000 0.449 181 Y N 0.144 120.406 120.300 -0.062 0.000 2.224 181 Y HA -0.201 4.352 4.550 0.004 0.000 0.289 181 Y C 2.550 178.375 175.900 -0.125 0.000 1.146 181 Y CA 0.129 58.197 58.100 -0.055 0.000 1.182 181 Y CB -0.162 38.300 38.460 0.003 0.000 0.983 181 Y HN 0.217 nan 8.280 nan 0.000 0.524 182 A N 0.672 123.475 122.820 -0.028 0.000 1.865 182 A HA -0.247 4.075 4.320 0.003 0.000 0.217 182 A C 2.275 179.804 177.584 -0.091 0.000 1.191 182 A CA 1.700 53.656 52.037 -0.134 0.000 0.623 182 A CB -0.657 18.240 19.000 -0.171 0.000 0.826 182 A HN 0.253 nan 8.150 nan 0.000 0.444 183 R N -0.020 120.443 120.500 -0.062 0.000 2.083 183 R HA -0.171 4.171 4.340 0.003 0.000 0.237 183 R C 2.241 178.513 176.300 -0.047 0.000 1.137 183 R CA 2.291 58.359 56.100 -0.054 0.000 0.951 183 R CB -0.772 29.501 30.300 -0.044 0.000 0.851 183 R HN 0.770 nan 8.270 nan 0.000 0.434 184 Q N -0.600 119.190 119.800 -0.016 0.000 2.124 184 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 184 Q C 2.248 178.218 176.000 -0.050 0.000 0.977 184 Q CA 1.940 57.734 55.803 -0.015 0.000 0.850 184 Q CB -0.091 28.671 28.738 0.039 0.000 0.901 184 Q HN 0.347 nan 8.270 nan 0.000 0.429 185 M N -0.230 119.336 119.600 -0.058 0.000 2.288 185 M HA -0.086 4.396 4.480 0.003 0.000 0.266 185 M C 2.186 178.416 176.300 -0.117 0.000 1.072 185 M CA 1.643 56.889 55.300 -0.090 0.000 1.132 185 M CB -0.029 32.503 32.600 -0.112 0.000 1.386 185 M HN 0.323 nan 8.290 nan 0.000 0.432 186 T N -2.264 112.223 114.554 -0.112 0.000 3.039 186 T HA 0.139 4.491 4.350 0.003 0.000 0.250 186 T C 1.132 175.766 174.700 -0.109 0.000 1.052 186 T CA 0.064 62.097 62.100 -0.112 0.000 1.125 186 T CB 0.098 68.909 68.868 -0.096 0.000 0.908 186 T HN 0.251 nan 8.240 nan 0.000 0.473 187 R N 2.262 122.703 120.500 -0.099 0.000 2.681 187 R HA 0.332 4.674 4.340 0.003 0.000 0.277 187 R C -2.914 173.327 176.300 -0.099 0.000 1.563 187 R CA -1.761 54.281 56.100 -0.097 0.000 1.673 187 R CB 1.222 31.474 30.300 -0.080 0.000 1.258 187 R HN 0.378 nan 8.270 nan 0.000 0.650 188 P HA -0.023 nan 4.420 nan 0.000 0.266 188 P C -0.486 176.755 177.300 -0.098 0.000 1.195 188 P CA 0.309 63.344 63.100 -0.109 0.000 0.768 188 P CB 1.065 32.676 31.700 -0.149 0.000 0.838 189 E N 0.122 120.278 120.200 -0.075 0.000 2.249 189 E HA 0.742 5.094 4.350 0.003 0.000 0.263 189 E C -0.260 176.308 176.600 -0.054 0.000 0.950 189 E CA -0.921 55.439 56.400 -0.066 0.000 0.827 189 E CB 1.790 31.459 29.700 -0.052 0.000 1.220 189 E HN 0.674 nan 8.360 nan 0.000 0.411 190 G N 0.778 109.549 108.800 -0.049 0.000 2.341 190 G HA2 -0.008 3.954 3.960 0.003 0.000 0.300 190 G HA3 -0.008 3.954 3.960 0.003 0.000 0.300 190 G C -0.673 174.209 174.900 -0.031 0.000 1.706 190 G CA -0.760 44.319 45.100 -0.034 0.000 0.916 190 G HN 0.564 nan 8.290 nan 0.000 0.716 191 N N -0.764 117.925 118.700 -0.019 0.000 2.424 191 N HA 0.126 4.868 4.740 0.003 0.000 0.178 191 N C 0.995 176.500 175.510 -0.008 0.000 1.060 191 N CA 0.974 54.016 53.050 -0.014 0.000 0.901 191 N CB 0.609 39.091 38.487 -0.009 0.000 0.979 191 N HN 0.710 nan 8.380 nan 0.000 0.451 192 T N -2.191 112.361 114.554 -0.004 0.000 2.885 192 T HA 0.296 4.648 4.350 0.003 0.000 0.285 192 T C -2.209 172.494 174.700 0.004 0.000 1.019 192 T CA -2.153 59.949 62.100 0.003 0.000 1.010 192 T CB 2.269 71.143 68.868 0.010 0.000 1.022 192 T HN -0.211 nan 8.240 nan 0.000 0.466 193 P HA -0.051 nan 4.420 nan 0.000 0.231 193 P C 0.879 178.207 177.300 0.047 0.000 1.158 193 P CA 0.758 63.875 63.100 0.028 0.000 0.763 193 P CB 0.378 32.104 31.700 0.044 0.000 0.805 194 E N 0.490 120.712 120.200 0.036 0.000 2.086 194 E HA -0.112 4.240 4.350 0.003 0.000 0.190 194 E C 1.963 178.582 176.600 0.031 0.000 0.975 194 E CA 0.527 56.951 56.400 0.040 0.000 0.813 194 E CB -0.029 29.688 29.700 0.029 0.000 0.768 194 E HN 0.182 nan 8.360 nan 0.000 0.457 195 E N 0.196 120.406 120.200 0.017 0.000 2.072 195 E HA -0.175 4.177 4.350 0.003 0.000 0.190 195 E C 2.018 178.617 176.600 -0.001 0.000 0.982 195 E CA 0.990 57.395 56.400 0.008 0.000 0.803 195 E CB -0.005 29.695 29.700 0.000 0.000 0.755 195 E HN 0.247 nan 8.360 nan 0.000 0.453 196 M N 0.358 119.952 119.600 -0.009 0.000 2.117 196 M HA -0.172 4.310 4.480 0.003 0.000 0.262 196 M C 2.174 178.458 176.300 -0.028 0.000 1.065 196 M CA 1.767 57.047 55.300 -0.035 0.000 1.114 196 M CB -0.004 32.565 32.600 -0.052 0.000 1.361 196 M HN 0.122 nan 8.290 nan 0.000 0.408 197 A N -0.880 121.958 122.820 0.031 0.000 1.972 197 A HA -0.154 4.168 4.320 0.003 0.000 0.219 197 A C 2.073 179.699 177.584 0.070 0.000 1.169 197 A CA 2.232 54.330 52.037 0.102 0.000 0.635 197 A CB -1.191 17.907 19.000 0.163 0.000 0.810 197 A HN 0.575 nan 8.150 nan 0.000 0.446 198 T N -0.552 114.026 114.554 0.039 0.000 2.812 198 T HA -0.099 4.253 4.350 0.003 0.000 0.264 198 T C 1.709 176.419 174.700 0.018 0.000 1.042 198 T CA 1.481 63.599 62.100 0.030 0.000 1.140 198 T CB -0.332 68.550 68.868 0.023 0.000 0.870 198 T HN 0.539 nan 8.240 nan 0.000 0.445 199 D N 0.938 121.338 120.400 0.001 0.000 2.097 199 D HA -0.015 4.627 4.640 0.003 0.000 0.195 199 D C 2.097 178.386 176.300 -0.018 0.000 0.989 199 D CA 0.808 54.802 54.000 -0.010 0.000 0.827 199 D CB -0.325 40.458 40.800 -0.029 0.000 0.966 199 D HN 0.242 nan 8.370 nan 0.000 0.456 200 L N 0.445 121.642 121.223 -0.044 0.000 2.042 200 L HA -0.164 4.178 4.340 0.003 0.000 0.210 200 L C 2.487 179.358 176.870 0.001 0.000 1.076 200 L CA 1.429 56.233 54.840 -0.061 0.000 0.749 200 L CB -0.439 41.527 42.059 -0.155 0.000 0.893 200 L HN 0.218 nan 8.230 nan 0.000 0.432 201 E N 0.199 120.419 120.200 0.034 0.000 2.077 201 E HA -0.244 4.108 4.350 0.003 0.000 0.193 201 E C 2.173 178.776 176.600 0.006 0.000 0.989 201 E CA 1.127 57.550 56.400 0.038 0.000 0.800 201 E CB 0.022 29.751 29.700 0.047 0.000 0.746 201 E HN 0.449 nan 8.360 nan 0.000 0.452 202 A N 1.052 123.878 122.820 0.010 0.000 1.884 202 A HA -0.194 4.128 4.320 0.003 0.000 0.219 202 A C 2.457 180.020 177.584 -0.036 0.000 1.197 202 A CA 2.248 54.292 52.037 0.012 0.000 0.637 202 A CB -1.495 17.534 19.000 0.049 0.000 0.827 202 A HN 0.484 nan 8.150 nan 0.000 0.450 203 G N -0.629 108.168 108.800 -0.007 0.000 2.404 203 G HA2 -0.232 3.730 3.960 0.003 0.000 0.215 203 G HA3 -0.232 3.730 3.960 0.003 0.000 0.215 203 G C 1.478 176.326 174.900 -0.087 0.000 1.174 203 G CA 0.973 46.061 45.100 -0.019 0.000 0.780 203 G HN 0.524 nan 8.290 nan 0.000 0.537 204 N N 1.418 120.108 118.700 -0.017 0.000 2.058 204 N HA -0.098 4.644 4.740 0.003 0.000 0.191 204 N C 2.027 177.570 175.510 0.055 0.000 1.037 204 N CA 1.285 54.365 53.050 0.051 0.000 0.848 204 N CB -0.442 38.086 38.487 0.068 0.000 1.021 204 N HN 0.173 nan 8.380 nan 0.000 0.422 205 N N 0.362 119.052 118.700 -0.016 0.000 2.244 205 N HA -0.043 4.699 4.740 0.003 0.000 0.183 205 N C 1.781 177.250 175.510 -0.068 0.000 1.016 205 N CA 1.026 54.064 53.050 -0.019 0.000 0.866 205 N CB -0.739 37.721 38.487 -0.046 0.000 0.980 205 N HN 0.290 nan 8.380 nan 0.000 0.430 206 G N -0.209 108.399 108.800 -0.320 0.000 2.418 206 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 206 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 206 G C 1.414 175.860 174.900 -0.757 0.000 1.158 206 G CA 0.235 44.851 45.100 -0.805 0.000 0.771 206 G HN 0.341 nan 8.290 nan 0.000 0.545 207 F N -0.213 119.328 119.950 -0.682 0.000 2.146 207 F HA -0.015 4.514 4.527 0.003 0.000 0.298 207 F C 2.362 178.212 175.800 0.084 0.000 1.096 207 F CA 1.320 59.239 58.000 -0.136 0.000 1.275 207 F CB -0.113 38.863 39.000 -0.041 0.000 1.008 207 F HN 0.191 nan 8.300 nan 0.000 0.480 208 Y N 0.913 121.165 120.300 -0.080 0.000 2.081 208 Y HA -0.324 4.228 4.550 0.003 0.000 0.280 208 Y C 2.386 178.226 175.900 -0.100 0.000 1.163 208 Y CA 1.983 60.023 58.100 -0.100 0.000 1.135 208 Y CB -0.945 37.506 38.460 -0.014 0.000 0.970 208 Y HN 0.095 nan 8.280 nan 0.000 0.498 209 A N -0.744 122.163 122.820 0.146 0.000 1.933 209 A HA -0.259 4.063 4.320 0.003 0.000 0.218 209 A C 2.155 179.742 177.584 0.005 0.000 1.175 209 A CA 1.732 53.827 52.037 0.096 0.000 0.628 209 A CB -1.598 17.479 19.000 0.128 0.000 0.814 209 A HN 0.760 nan 8.150 nan 0.000 0.444 210 Y N 1.062 121.309 120.300 -0.088 0.000 2.145 210 Y HA -0.195 4.357 4.550 0.003 0.000 0.286 210 Y C 2.327 178.113 175.900 -0.189 0.000 1.145 210 Y CA 2.432 60.495 58.100 -0.061 0.000 1.148 210 Y CB -0.191 38.324 38.460 0.092 0.000 0.981 210 Y HN 0.194 nan 8.280 nan 0.000 0.507 211 V N -2.341 117.405 119.914 -0.281 0.000 3.129 211 V HA -0.100 4.022 4.120 0.003 0.000 0.259 211 V C 2.077 177.987 176.094 -0.307 0.000 1.116 211 V CA 1.554 63.652 62.300 -0.337 0.000 1.127 211 V CB -0.616 30.973 31.823 -0.390 0.000 0.742 211 V HN 0.474 nan 8.190 nan 0.000 0.474 212 D N 2.227 122.428 120.400 -0.331 0.000 2.126 212 D HA -0.174 4.468 4.640 0.003 0.000 0.190 212 D C -0.013 176.214 176.300 -0.121 0.000 1.001 212 D CA 2.613 56.472 54.000 -0.235 0.000 0.841 212 D CB -0.930 39.727 40.800 -0.239 0.000 0.949 212 D HN 0.445 nan 8.370 nan 0.000 0.446 213 P HA -0.037 nan 4.420 nan 0.000 0.221 213 P C 1.987 179.218 177.300 -0.116 0.000 1.150 213 P CA 0.716 63.745 63.100 -0.118 0.000 0.800 213 P CB -0.095 31.527 31.700 -0.131 0.000 0.787 214 I N -0.707 119.767 120.570 -0.159 0.000 2.286 214 I HA -0.168 4.004 4.170 0.003 0.000 0.245 214 I C 2.623 178.694 176.117 -0.076 0.000 1.104 214 I CA 0.996 62.220 61.300 -0.127 0.000 1.397 214 I CB -0.595 37.310 38.000 -0.157 0.000 1.072 214 I HN -0.194 nan 8.210 nan 0.000 0.417 215 I N 0.819 121.344 120.570 -0.074 0.000 2.127 215 I HA -0.324 3.848 4.170 0.003 0.000 0.241 215 I C 2.803 178.926 176.117 0.010 0.000 1.075 215 I CA 1.650 62.932 61.300 -0.030 0.000 1.334 215 I CB -0.387 37.587 38.000 -0.043 0.000 1.040 215 I HN 0.171 nan 8.210 nan 0.000 0.405 216 R N 0.642 121.153 120.500 0.018 0.000 2.081 216 R HA -0.110 4.232 4.340 0.003 0.000 0.235 216 R C 2.308 178.598 176.300 -0.016 0.000 1.131 216 R CA 1.457 57.560 56.100 0.004 0.000 0.960 216 R CB -0.509 29.775 30.300 -0.026 0.000 0.856 216 R HN 0.364 nan 8.270 nan 0.000 0.436 217 A N 0.795 123.595 122.820 -0.032 0.000 2.172 217 A HA -0.071 4.251 4.320 0.003 0.000 0.216 217 A C 1.824 179.393 177.584 -0.026 0.000 1.154 217 A CA 0.905 52.922 52.037 -0.033 0.000 0.701 217 A CB -0.101 18.872 19.000 -0.045 0.000 0.789 217 A HN 0.189 nan 8.150 nan 0.000 0.465 218 R N -1.100 119.387 120.500 -0.022 0.000 2.335 218 R HA 0.188 4.530 4.340 0.003 0.000 0.210 218 R C -0.272 176.022 176.300 -0.010 0.000 0.892 218 R CA -0.115 55.973 56.100 -0.019 0.000 1.048 218 R CB 0.430 30.715 30.300 -0.024 0.000 1.067 218 R HN 0.299 nan 8.270 nan 0.000 0.524 219 V N 1.191 121.103 119.914 -0.003 0.000 2.694 219 V HA 0.024 4.146 4.120 0.003 0.000 0.306 219 V C 1.433 177.524 176.094 -0.004 0.000 1.054 219 V CA 1.486 63.788 62.300 0.002 0.000 1.161 219 V CB 0.726 32.555 31.823 0.011 0.000 0.916 219 V HN 0.739 nan 8.190 nan 0.000 0.490 220 G N 3.390 112.187 108.800 -0.004 0.000 2.168 220 G HA2 -0.181 3.781 3.960 0.003 0.000 0.263 220 G HA3 -0.181 3.781 3.960 0.003 0.000 0.263 220 G C 0.571 175.466 174.900 -0.009 0.000 0.977 220 G CA 0.132 45.228 45.100 -0.007 0.000 0.659 220 G HN 1.410 nan 8.290 nan 0.000 0.533 221 G N -1.096 107.698 108.800 -0.010 0.000 2.572 221 G HA2 0.471 4.433 3.960 0.003 0.000 0.261 221 G HA3 0.471 4.433 3.960 0.003 0.000 0.261 221 G C 0.274 175.166 174.900 -0.013 0.000 1.197 221 G CA 0.280 45.372 45.100 -0.013 0.000 0.870 221 G HN 0.063 nan 8.290 nan 0.000 0.548 222 D N -0.230 120.161 120.400 -0.014 0.000 2.369 222 D HA 0.136 4.778 4.640 0.003 0.000 0.211 222 D C 1.588 177.879 176.300 -0.015 0.000 1.077 222 D CA 0.085 54.077 54.000 -0.013 0.000 0.842 222 D CB 0.393 41.186 40.800 -0.012 0.000 0.947 222 D HN 0.436 nan 8.370 nan 0.000 0.509 223 G N 1.117 109.907 108.800 -0.017 0.000 2.569 223 G HA2 0.150 4.112 3.960 0.003 0.000 0.249 223 G HA3 0.150 4.112 3.960 0.003 0.000 0.249 223 G C 0.505 175.393 174.900 -0.020 0.000 1.216 223 G CA -0.314 44.774 45.100 -0.020 0.000 0.845 223 G HN 0.031 nan 8.290 nan 0.000 0.568 224 D N -0.267 120.120 120.400 -0.022 0.000 2.462 224 D HA -0.011 4.631 4.640 0.003 0.000 0.221 224 D C 0.300 176.582 176.300 -0.029 0.000 1.173 224 D CA -0.417 53.570 54.000 -0.021 0.000 0.831 224 D CB -0.218 40.571 40.800 -0.018 0.000 1.001 224 D HN 0.501 nan 8.370 nan 0.000 0.499 225 D N 0.474 120.851 120.400 -0.038 0.000 2.362 225 D HA -0.071 4.571 4.640 0.003 0.000 0.238 225 D C 1.606 177.876 176.300 -0.051 0.000 1.212 225 D CA -0.520 53.445 54.000 -0.058 0.000 0.902 225 D CB 1.773 42.531 40.800 -0.070 0.000 1.180 225 D HN 0.019 nan 8.370 nan 0.000 0.445 226 L N 0.259 121.437 121.223 -0.075 0.000 2.079 226 L HA -0.211 4.131 4.340 0.003 0.000 0.210 226 L C 2.594 179.461 176.870 -0.004 0.000 1.081 226 L CA 1.072 55.889 54.840 -0.038 0.000 0.752 226 L CB -0.396 41.626 42.059 -0.062 0.000 0.896 226 L HN 0.477 nan 8.230 nan 0.000 0.433 227 I N -0.625 119.934 120.570 -0.018 0.000 2.163 227 I HA -0.281 3.891 4.170 0.003 0.000 0.240 227 I C 2.829 178.944 176.117 -0.002 0.000 1.081 227 I CA 1.835 63.139 61.300 0.007 0.000 1.353 227 I CB -0.479 37.521 38.000 0.001 0.000 1.054 227 I HN 0.330 nan 8.210 nan 0.000 0.407 228 T N 0.727 115.272 114.554 -0.014 0.000 2.788 228 T HA -0.161 4.191 4.350 0.003 0.000 0.268 228 T C 1.940 176.636 174.700 -0.007 0.000 1.044 228 T CA 1.225 63.317 62.100 -0.012 0.000 1.139 228 T CB -0.147 68.711 68.868 -0.017 0.000 0.867 228 T HN 0.026 nan 8.240 nan 0.000 0.454 229 L N 0.751 121.970 121.223 -0.006 0.000 2.012 229 L HA 0.028 4.370 4.340 0.003 0.000 0.210 229 L C 2.699 179.573 176.870 0.006 0.000 1.073 229 L CA 1.778 56.617 54.840 -0.002 0.000 0.748 229 L CB -1.141 40.917 42.059 -0.002 0.000 0.891 229 L HN 0.343 nan 8.230 nan 0.000 0.431 230 M N -0.743 118.868 119.600 0.018 0.000 2.086 230 M HA -0.098 4.384 4.480 0.003 0.000 0.261 230 M C 2.387 178.698 176.300 0.019 0.000 1.067 230 M CA 1.746 57.063 55.300 0.030 0.000 1.116 230 M CB -1.565 31.068 32.600 0.056 0.000 1.348 230 M HN 0.302 nan 8.290 nan 0.000 0.407 231 V N -1.379 118.541 119.914 0.011 0.000 2.626 231 V HA -0.142 3.980 4.120 0.003 0.000 0.252 231 V C 1.096 177.195 176.094 0.009 0.000 1.067 231 V CA 1.940 64.245 62.300 0.008 0.000 1.081 231 V CB -1.296 30.529 31.823 0.003 0.000 0.686 231 V HN 0.441 nan 8.190 nan 0.000 0.468 232 N N 0.488 119.189 118.700 0.002 0.000 2.276 232 N HA 0.199 4.941 4.740 0.003 0.000 0.212 232 N C 0.251 175.754 175.510 -0.011 0.000 1.127 232 N CA 0.032 53.080 53.050 -0.003 0.000 0.834 232 N CB 0.313 38.797 38.487 -0.006 0.000 1.014 232 N HN 0.375 nan 8.380 nan 0.000 0.491 233 S N 0.791 116.483 115.700 -0.014 0.000 2.576 233 S HA 0.126 4.598 4.470 0.003 0.000 0.276 233 S C 0.219 174.792 174.600 -0.045 0.000 1.339 233 S CA -0.217 57.963 58.200 -0.033 0.000 1.039 233 S CB 0.959 64.136 63.200 -0.038 0.000 0.902 233 S HN 0.186 nan 8.310 nan 0.000 0.516 234 E N 1.630 121.792 120.200 -0.063 0.000 2.191 234 E HA 0.386 4.738 4.350 0.003 0.000 0.278 234 E C -0.802 175.722 176.600 -0.126 0.000 0.972 234 E CA -0.523 55.834 56.400 -0.072 0.000 0.804 234 E CB 0.945 30.613 29.700 -0.053 0.000 1.110 234 E HN 0.326 nan 8.360 nan 0.000 0.394 235 I N 2.540 123.026 120.570 -0.140 0.000 2.406 235 I HA 0.150 4.322 4.170 0.003 0.000 0.290 235 I C 0.263 176.306 176.117 -0.124 0.000 0.999 235 I CA -0.469 60.698 61.300 -0.222 0.000 1.124 235 I CB 0.981 38.794 38.000 -0.312 0.000 1.289 235 I HN 0.735 nan 8.210 nan 0.000 0.441 236 N N 4.686 123.319 118.700 -0.111 0.000 2.716 236 N HA -0.253 4.489 4.740 0.003 0.000 0.250 236 N C 1.098 176.585 175.510 -0.039 0.000 1.033 236 N CA 0.574 53.590 53.050 -0.057 0.000 0.727 236 N CB -0.554 37.915 38.487 -0.031 0.000 0.950 236 N HN 1.159 nan 8.380 nan 0.000 0.541 237 G N -1.341 107.432 108.800 -0.044 0.000 2.225 237 G HA2 -0.300 3.662 3.960 0.003 0.000 0.254 237 G HA3 -0.300 3.662 3.960 0.003 0.000 0.254 237 G C -0.150 174.735 174.900 -0.024 0.000 0.988 237 G CA 0.734 45.816 45.100 -0.030 0.000 0.625 237 G HN 0.448 nan 8.290 nan 0.000 0.527 238 E N -0.176 120.009 120.200 -0.025 0.000 2.299 238 E HA 0.487 4.839 4.350 0.003 0.000 0.265 238 E C 0.293 176.882 176.600 -0.018 0.000 0.911 238 E CA -1.095 55.296 56.400 -0.015 0.000 0.789 238 E CB 1.588 31.286 29.700 -0.003 0.000 1.246 238 E HN 0.389 nan 8.360 nan 0.000 0.427 239 R N 1.476 121.972 120.500 -0.007 0.000 2.583 239 R HA 0.032 4.374 4.340 0.003 0.000 0.274 239 R C 0.480 176.784 176.300 0.006 0.000 0.998 239 R CA -0.062 56.036 56.100 -0.003 0.000 1.081 239 R CB 0.166 30.470 30.300 0.007 0.000 0.940 239 R HN 0.610 nan 8.270 nan 0.000 0.413 240 I N 3.803 124.374 120.570 0.002 0.000 2.845 240 I HA -0.073 4.099 4.170 0.003 0.000 0.296 240 I C 0.184 176.342 176.117 0.067 0.000 1.216 240 I CA 0.448 61.764 61.300 0.026 0.000 1.438 240 I CB 0.459 38.474 38.000 0.026 0.000 1.342 240 I HN 0.858 nan 8.210 nan 0.000 0.577 241 A N 5.943 128.822 122.820 0.098 0.000 2.531 241 A HA -0.064 4.258 4.320 0.003 0.000 0.236 241 A C 1.125 178.787 177.584 0.129 0.000 1.062 241 A CA 0.441 52.550 52.037 0.119 0.000 0.760 241 A CB 0.010 19.087 19.000 0.128 0.000 0.995 241 A HN 1.013 nan 8.150 nan 0.000 0.501 242 H N 1.203 120.309 119.070 0.061 0.000 2.325 242 H HA -0.205 4.353 4.556 0.003 0.000 0.293 242 H C 1.107 176.486 175.328 0.085 0.000 1.106 242 H CA 2.906 58.986 56.048 0.054 0.000 1.247 242 H CB 0.180 29.968 29.762 0.043 0.000 1.359 242 H HN 0.792 nan 8.280 nan 0.000 0.488 243 D N -0.467 120.010 120.400 0.128 0.000 2.183 243 D HA -0.087 4.555 4.640 0.003 0.000 0.203 243 D C 2.017 178.365 176.300 0.079 0.000 0.969 243 D CA 0.614 54.688 54.000 0.124 0.000 0.842 243 D CB 0.045 40.960 40.800 0.192 0.000 0.957 243 D HN 0.237 nan 8.370 nan 0.000 0.484 244 K N 0.710 121.166 120.400 0.093 0.000 2.057 244 K HA 0.044 4.366 4.320 0.003 0.000 0.206 244 K C 1.965 178.630 176.600 0.109 0.000 1.050 244 K CA 0.879 57.240 56.287 0.124 0.000 0.935 244 K CB -0.643 32.014 32.500 0.261 0.000 0.715 244 K HN 0.073 nan 8.250 nan 0.000 0.439 245 A N 1.034 123.884 122.820 0.051 0.000 1.930 245 A HA -0.217 4.105 4.320 0.003 0.000 0.217 245 A C 2.273 179.846 177.584 -0.018 0.000 1.175 245 A CA 1.765 53.811 52.037 0.015 0.000 0.627 245 A CB -0.424 18.555 19.000 -0.035 0.000 0.815 245 A HN 0.312 nan 8.150 nan 0.000 0.443 246 Q N -0.036 119.703 119.800 -0.102 0.000 2.061 246 Q HA -0.080 4.262 4.340 0.003 0.000 0.204 246 Q C 1.979 178.037 176.000 0.097 0.000 0.984 246 Q CA 2.378 58.141 55.803 -0.068 0.000 0.846 246 Q CB -1.022 27.658 28.738 -0.097 0.000 0.902 246 Q HN 0.493 nan 8.270 nan 0.000 0.421 247 G N 0.105 108.971 108.800 0.110 0.000 2.440 247 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 247 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 247 G C 1.228 176.205 174.900 0.127 0.000 1.154 247 G CA 0.930 46.103 45.100 0.122 0.000 0.767 247 G HN 0.341 nan 8.290 nan 0.000 0.552 248 L N 0.570 121.869 121.223 0.126 0.000 2.017 248 L HA 0.082 4.424 4.340 0.003 0.000 0.208 248 L C 2.841 179.813 176.870 0.169 0.000 1.073 248 L CA 1.154 56.079 54.840 0.142 0.000 0.745 248 L CB -0.683 41.463 42.059 0.145 0.000 0.894 248 L HN 0.212 nan 8.230 nan 0.000 0.432 249 I N -1.710 118.975 120.570 0.192 0.000 2.286 249 I HA -0.300 3.872 4.170 0.003 0.000 0.248 249 I C 2.654 178.998 176.117 0.379 0.000 1.115 249 I CA 1.340 62.818 61.300 0.296 0.000 1.392 249 I CB -0.317 37.846 38.000 0.273 0.000 1.065 249 I HN 0.253 nan 8.210 nan 0.000 0.418 250 S N 0.814 116.720 115.700 0.344 0.000 2.383 250 S HA -0.157 4.315 4.470 0.003 0.000 0.227 250 S C 2.001 176.622 174.600 0.035 0.000 1.026 250 S CA 1.148 59.497 58.200 0.248 0.000 0.981 250 S CB -0.236 63.133 63.200 0.281 0.000 0.818 250 S HN 0.361 nan 8.310 nan 0.000 0.472 251 L N 1.305 122.583 121.223 0.091 0.000 2.109 251 L HA 0.195 4.537 4.340 0.003 0.000 0.207 251 L C 2.078 178.982 176.870 0.057 0.000 1.086 251 L CA 1.380 56.258 54.840 0.064 0.000 0.760 251 L CB -0.450 41.667 42.059 0.098 0.000 0.910 251 L HN 0.351 nan 8.230 nan 0.000 0.437 252 L N -1.226 120.065 121.223 0.115 0.000 2.046 252 L HA -0.229 4.113 4.340 0.003 0.000 0.208 252 L C 2.458 179.372 176.870 0.073 0.000 1.077 252 L CA 1.176 56.116 54.840 0.165 0.000 0.747 252 L CB -0.705 41.532 42.059 0.296 0.000 0.896 252 L HN 0.357 nan 8.230 nan 0.000 0.432 253 L N -0.666 120.431 121.223 -0.210 0.000 1.994 253 L HA -0.229 4.113 4.340 0.003 0.000 0.208 253 L C 2.336 178.965 176.870 -0.402 0.000 1.071 253 L CA 1.711 56.079 54.840 -0.787 0.000 0.745 253 L CB -0.516 40.783 42.059 -1.268 0.000 0.892 253 L HN 0.059 nan 8.230 nan 0.000 0.431 254 L N 0.161 121.217 121.223 -0.278 0.000 2.012 254 L HA -0.078 4.264 4.340 0.003 0.000 0.210 254 L C 2.478 179.305 176.870 -0.072 0.000 1.073 254 L CA 2.125 56.863 54.840 -0.169 0.000 0.748 254 L CB -1.855 40.137 42.059 -0.112 0.000 0.891 254 L HN 0.437 nan 8.230 nan 0.000 0.431 255 G N -1.646 107.141 108.800 -0.021 0.000 2.448 255 G HA2 -0.159 3.803 3.960 0.003 0.000 0.219 255 G HA3 -0.159 3.803 3.960 0.003 0.000 0.219 255 G C 1.359 176.289 174.900 0.050 0.000 1.127 255 G CA 0.628 45.748 45.100 0.032 0.000 0.766 255 G HN 0.553 nan 8.290 nan 0.000 0.552 256 G N -0.548 108.275 108.800 0.039 0.000 3.088 256 G HA2 0.379 4.341 3.960 0.003 0.000 0.217 256 G HA3 0.379 4.341 3.960 0.003 0.000 0.217 256 G C 1.245 176.188 174.900 0.072 0.000 1.159 256 G CA -0.200 44.948 45.100 0.080 0.000 0.760 256 G HN 0.361 nan 8.290 nan 0.000 0.550 257 L N -0.721 120.512 121.223 0.017 0.000 2.428 257 L HA 0.216 4.558 4.340 0.003 0.000 0.190 257 L C 2.189 179.091 176.870 0.052 0.000 1.255 257 L CA 0.389 55.232 54.840 0.005 0.000 0.848 257 L CB -0.324 41.683 42.059 -0.086 0.000 1.088 257 L HN -0.026 nan 8.230 nan 0.000 0.500 258 D N -0.022 120.394 120.400 0.026 0.000 2.144 258 D HA -0.160 4.482 4.640 0.003 0.000 0.199 258 D C 2.082 178.446 176.300 0.106 0.000 0.984 258 D CA 1.815 55.843 54.000 0.047 0.000 0.834 258 D CB 0.082 40.888 40.800 0.011 0.000 0.955 258 D HN 0.395 nan 8.370 nan 0.000 0.465 259 T N -1.795 112.829 114.554 0.117 0.000 2.665 259 T HA -0.170 4.182 4.350 0.003 0.000 0.268 259 T C 2.154 177.019 174.700 0.275 0.000 1.035 259 T CA 1.742 63.946 62.100 0.173 0.000 1.151 259 T CB -0.883 68.068 68.868 0.138 0.000 0.862 259 T HN -0.012 nan 8.240 nan 0.000 0.438 260 V N 1.233 121.308 119.914 0.268 0.000 2.379 260 V HA -0.084 4.038 4.120 0.003 0.000 0.245 260 V C 2.965 179.264 176.094 0.341 0.000 1.044 260 V CA 1.075 63.596 62.300 0.368 0.000 1.036 260 V CB -0.743 31.303 31.823 0.371 0.000 0.664 260 V HN 0.374 nan 8.190 nan 0.000 0.453 261 V N 1.073 121.126 119.914 0.231 0.000 2.250 261 V HA -0.315 3.807 4.120 0.003 0.000 0.250 261 V C 2.300 178.478 176.094 0.140 0.000 1.060 261 V CA 2.513 64.906 62.300 0.154 0.000 1.030 261 V CB -0.771 31.101 31.823 0.082 0.000 0.643 261 V HN 0.606 nan 8.190 nan 0.000 0.445 262 N N -1.065 117.739 118.700 0.173 0.000 2.251 262 N HA -0.066 4.676 4.740 0.003 0.000 0.181 262 N C 1.783 177.468 175.510 0.291 0.000 1.019 262 N CA 1.245 54.380 53.050 0.140 0.000 0.862 262 N CB -0.292 38.308 38.487 0.188 0.000 0.992 262 N HN 0.502 nan 8.380 nan 0.000 0.429 263 F N 2.586 122.727 119.950 0.318 0.000 2.065 263 F HA -0.166 4.363 4.527 0.004 0.000 0.298 263 F C 2.226 178.142 175.800 0.194 0.000 1.112 263 F CA 1.282 59.512 58.000 0.383 0.000 1.212 263 F CB -0.424 38.805 39.000 0.380 0.000 0.975 263 F HN -0.094 nan 8.300 nan 0.000 0.476 264 L N -0.509 120.819 121.223 0.174 0.000 1.997 264 L HA -0.345 3.997 4.340 0.003 0.000 0.216 264 L C 2.580 179.078 176.870 -0.621 0.000 1.074 264 L CA 1.830 56.496 54.840 -0.290 0.000 0.763 264 L CB -1.137 40.999 42.059 0.127 0.000 0.890 264 L HN 0.126 nan 8.230 nan 0.000 0.434 265 S N -0.651 114.938 115.700 -0.185 0.000 2.359 265 S HA -0.159 4.313 4.470 0.003 0.000 0.224 265 S C 1.781 176.109 174.600 -0.453 0.000 1.035 265 S CA 1.357 59.400 58.200 -0.262 0.000 1.018 265 S CB -0.417 62.691 63.200 -0.154 0.000 0.876 265 S HN 0.203 nan 8.310 nan 0.000 0.448 266 F N 1.733 121.465 119.950 -0.364 0.000 2.091 266 F HA -0.144 4.385 4.527 0.003 0.000 0.299 266 F C 2.066 177.340 175.800 -0.877 0.000 1.103 266 F CA 1.382 59.140 58.000 -0.404 0.000 1.228 266 F CB -0.977 37.865 39.000 -0.262 0.000 0.984 266 F HN 0.391 nan 8.300 nan 0.000 0.477 267 F N -1.535 117.812 119.950 -1.004 0.000 2.206 267 F HA -0.084 4.445 4.527 0.003 0.000 0.298 267 F C 1.998 177.470 175.800 -0.547 0.000 1.090 267 F CA 0.808 58.135 58.000 -1.122 0.000 1.323 267 F CB -1.168 37.236 39.000 -0.992 0.000 1.028 267 F HN -0.179 nan 8.300 nan 0.000 0.492 268 M N 1.006 120.054 119.600 -0.921 0.000 2.159 268 M HA -0.110 4.372 4.480 0.003 0.000 0.263 268 M C 2.362 178.493 176.300 -0.281 0.000 1.063 268 M CA 1.352 56.195 55.300 -0.762 0.000 1.110 268 M CB -1.199 30.401 32.600 -1.666 0.000 1.374 268 M HN 0.352 nan 8.290 nan 0.000 0.411 269 I N -0.995 119.450 120.570 -0.209 0.000 2.142 269 I HA -0.349 3.823 4.170 0.003 0.000 0.240 269 I C 2.561 178.740 176.117 0.104 0.000 1.078 269 I CA 1.570 62.886 61.300 0.028 0.000 1.343 269 I CB -0.549 37.468 38.000 0.028 0.000 1.046 269 I HN 0.308 nan 8.210 nan 0.000 0.405 270 H N 0.859 119.928 119.070 -0.002 0.000 2.353 270 H HA -0.111 4.447 4.556 0.004 0.000 0.300 270 H C 2.167 177.619 175.328 0.207 0.000 1.090 270 H CA 1.677 57.804 56.048 0.131 0.000 1.327 270 H CB 0.022 29.833 29.762 0.082 0.000 1.383 270 H HN 0.173 nan 8.280 nan 0.000 0.508 271 L N -0.468 120.887 121.223 0.219 0.000 2.093 271 L HA -0.123 4.219 4.340 0.003 0.000 0.208 271 L C 2.826 179.642 176.870 -0.090 0.000 1.085 271 L CA 0.812 55.742 54.840 0.151 0.000 0.755 271 L CB -0.686 41.518 42.059 0.242 0.000 0.904 271 L HN 0.410 nan 8.230 nan 0.000 0.435 272 A N 0.498 123.316 122.820 -0.004 0.000 1.927 272 A HA -0.239 4.083 4.320 0.003 0.000 0.220 272 A C 2.272 179.797 177.584 -0.097 0.000 1.185 272 A CA 1.797 53.781 52.037 -0.088 0.000 0.639 272 A CB -0.488 18.683 19.000 0.285 0.000 0.820 272 A HN 0.413 nan 8.150 nan 0.000 0.451 273 R N -1.545 118.938 120.500 -0.029 0.000 2.317 273 R HA 0.095 4.437 4.340 0.003 0.000 0.208 273 R C -0.425 175.617 176.300 -0.431 0.000 0.914 273 R CA 0.287 56.289 56.100 -0.164 0.000 1.060 273 R CB 0.055 30.258 30.300 -0.162 0.000 1.015 273 R HN 0.637 nan 8.270 nan 0.000 0.498 274 H N -0.149 118.810 119.070 -0.184 0.000 2.336 274 H HA 0.164 4.722 4.556 0.004 0.000 0.230 274 H C -1.838 173.423 175.328 -0.112 0.000 1.426 274 H CA -1.943 54.023 56.048 -0.137 0.000 1.359 274 H CB 0.895 30.579 29.762 -0.130 0.000 1.555 274 H HN -0.042 nan 8.280 nan 0.000 0.512 275 P HA -0.208 nan 4.420 nan 0.000 0.217 275 P C 1.365 178.653 177.300 -0.020 0.000 1.148 275 P CA 1.127 64.169 63.100 -0.097 0.000 0.828 275 P CB 0.784 32.429 31.700 -0.092 0.000 0.783 276 E N -0.437 119.772 120.200 0.014 0.000 2.150 276 E HA -0.069 4.283 4.350 0.003 0.000 0.193 276 E C 2.108 178.761 176.600 0.088 0.000 0.985 276 E CA 0.664 57.091 56.400 0.045 0.000 0.814 276 E CB -0.892 28.834 29.700 0.044 0.000 0.752 276 E HN 0.191 nan 8.360 nan 0.000 0.466 277 L N -0.808 120.499 121.223 0.140 0.000 2.044 277 L HA -0.141 4.201 4.340 0.003 0.000 0.205 277 L C 2.241 179.195 176.870 0.139 0.000 1.075 277 L CA 0.641 55.606 54.840 0.210 0.000 0.747 277 L CB -0.455 41.800 42.059 0.325 0.000 0.903 277 L HN 0.073 nan 8.230 nan 0.000 0.435 278 V N 0.493 120.461 119.914 0.088 0.000 2.252 278 V HA -0.377 3.745 4.120 0.003 0.000 0.249 278 V C 2.821 178.942 176.094 0.045 0.000 1.056 278 V CA 2.069 64.404 62.300 0.059 0.000 1.022 278 V CB -1.110 30.702 31.823 -0.017 0.000 0.641 278 V HN 0.517 nan 8.190 nan 0.000 0.445 279 A N -0.689 122.152 122.820 0.035 0.000 1.908 279 A HA -0.319 4.003 4.320 0.003 0.000 0.218 279 A C 2.285 179.881 177.584 0.019 0.000 1.181 279 A CA 2.233 54.288 52.037 0.029 0.000 0.627 279 A CB -0.601 18.414 19.000 0.026 0.000 0.818 279 A HN 0.657 nan 8.150 nan 0.000 0.445 280 E N -0.245 119.971 120.200 0.027 0.000 2.038 280 E HA -0.198 4.154 4.350 0.003 0.000 0.195 280 E C 1.942 178.508 176.600 -0.057 0.000 1.000 280 E CA 1.415 57.822 56.400 0.012 0.000 0.803 280 E CB -0.240 29.500 29.700 0.067 0.000 0.750 280 E HN 0.637 nan 8.360 nan 0.000 0.448 281 L N 0.082 121.234 121.223 -0.118 0.000 2.131 281 L HA -0.158 4.184 4.340 0.003 0.000 0.210 281 L C 2.837 179.650 176.870 -0.095 0.000 1.092 281 L CA 1.042 55.758 54.840 -0.206 0.000 0.759 281 L CB -0.320 41.578 42.059 -0.267 0.000 0.903 281 L HN 0.106 nan 8.230 nan 0.000 0.435 282 R N 0.060 120.541 120.500 -0.031 0.000 2.075 282 R HA -0.143 4.199 4.340 0.003 0.000 0.232 282 R C 2.569 178.863 176.300 -0.009 0.000 1.126 282 R CA 1.628 57.728 56.100 0.000 0.000 0.963 282 R CB -0.055 30.262 30.300 0.029 0.000 0.858 282 R HN 0.437 nan 8.270 nan 0.000 0.435 283 S N -1.135 114.557 115.700 -0.012 0.000 2.470 283 S HA -0.041 4.431 4.470 0.003 0.000 0.225 283 S C 0.367 174.956 174.600 -0.017 0.000 1.006 283 S CA 0.425 58.620 58.200 -0.008 0.000 0.934 283 S CB 0.390 63.590 63.200 -0.000 0.000 0.778 283 S HN 0.145 nan 8.310 nan 0.000 0.517 284 D N 1.643 122.021 120.400 -0.037 0.000 2.378 284 D HA 0.400 5.042 4.640 0.003 0.000 0.265 284 D C -2.474 173.787 176.300 -0.064 0.000 1.229 284 D CA -2.159 51.816 54.000 -0.043 0.000 0.914 284 D CB 1.813 42.590 40.800 -0.038 0.000 1.140 284 D HN 0.022 nan 8.370 nan 0.000 0.516 285 P HA 0.025 nan 4.420 nan 0.000 0.229 285 P C 1.706 178.982 177.300 -0.041 0.000 1.160 285 P CA 0.088 63.160 63.100 -0.046 0.000 0.777 285 P CB 0.683 32.370 31.700 -0.023 0.000 0.814 286 L N 0.244 121.450 121.223 -0.028 0.000 2.093 286 L HA -0.086 4.256 4.340 0.003 0.000 0.208 286 L C 2.377 179.231 176.870 -0.026 0.000 1.085 286 L CA 1.701 56.531 54.840 -0.017 0.000 0.755 286 L CB -0.408 41.649 42.059 -0.004 0.000 0.904 286 L HN -0.163 nan 8.230 nan 0.000 0.435 287 K N -0.171 120.200 120.400 -0.048 0.000 2.217 287 K HA -0.177 4.145 4.320 0.003 0.000 0.202 287 K C 2.119 178.616 176.600 -0.171 0.000 1.051 287 K CA 1.147 57.396 56.287 -0.063 0.000 0.952 287 K CB -0.098 32.367 32.500 -0.057 0.000 0.736 287 K HN 0.436 nan 8.250 nan 0.000 0.453 288 L N 0.837 121.931 121.223 -0.215 0.000 2.017 288 L HA -0.176 4.166 4.340 0.003 0.000 0.208 288 L C 2.571 179.357 176.870 -0.140 0.000 1.073 288 L CA 1.404 56.080 54.840 -0.274 0.000 0.745 288 L CB -0.205 41.740 42.059 -0.190 0.000 0.894 288 L HN 0.336 nan 8.230 nan 0.000 0.432 289 M N -0.902 118.660 119.600 -0.064 0.000 2.200 289 M HA -0.123 4.359 4.480 0.003 0.000 0.265 289 M C 1.840 178.154 176.300 0.023 0.000 1.066 289 M CA 1.387 56.682 55.300 -0.008 0.000 1.127 289 M CB -0.321 32.283 32.600 0.006 0.000 1.379 289 M HN 0.242 nan 8.290 nan 0.000 0.420 290 R N -0.500 120.014 120.500 0.024 0.000 2.310 290 R HA 0.143 4.485 4.340 0.003 0.000 0.202 290 R C 1.492 177.852 176.300 0.100 0.000 0.933 290 R CA 0.704 56.840 56.100 0.060 0.000 1.054 290 R CB -0.403 29.928 30.300 0.051 0.000 0.985 290 R HN 0.453 nan 8.270 nan 0.000 0.489 291 G N -0.563 108.308 108.800 0.118 0.000 3.324 291 G HA2 0.171 4.133 3.960 0.003 0.000 0.251 291 G HA3 0.171 4.133 3.960 0.003 0.000 0.251 291 G C 1.271 176.273 174.900 0.169 0.000 1.072 291 G CA 0.410 45.669 45.100 0.265 0.000 0.787 291 G HN 0.202 nan 8.290 nan 0.000 0.537 292 A N 1.329 124.179 122.820 0.049 0.000 1.903 292 A HA -0.149 4.173 4.320 0.003 0.000 0.219 292 A C 2.053 179.591 177.584 -0.077 0.000 1.191 292 A CA 2.308 54.288 52.037 -0.095 0.000 0.638 292 A CB -0.331 18.700 19.000 0.051 0.000 0.823 292 A HN 0.362 nan 8.150 nan 0.000 0.451 293 E N -0.231 120.077 120.200 0.181 0.000 2.097 293 E HA -0.243 4.109 4.350 0.003 0.000 0.196 293 E C 1.930 178.582 176.600 0.086 0.000 1.000 293 E CA 1.822 58.386 56.400 0.273 0.000 0.804 293 E CB -0.229 29.616 29.700 0.242 0.000 0.740 293 E HN 0.670 nan 8.360 nan 0.000 0.454 294 E N -0.414 119.785 120.200 -0.001 0.000 2.150 294 E HA -0.134 4.218 4.350 0.003 0.000 0.193 294 E C 1.936 178.391 176.600 -0.241 0.000 0.985 294 E CA 1.398 57.714 56.400 -0.140 0.000 0.814 294 E CB -0.190 29.388 29.700 -0.202 0.000 0.752 294 E HN 0.362 nan 8.360 nan 0.000 0.466 295 M N -0.851 118.639 119.600 -0.183 0.000 2.132 295 M HA -0.053 4.429 4.480 0.003 0.000 0.263 295 M C 1.785 178.110 176.300 0.043 0.000 1.065 295 M CA 1.319 56.560 55.300 -0.099 0.000 1.122 295 M CB -0.302 32.214 32.600 -0.140 0.000 1.365 295 M HN 0.150 nan 8.290 nan 0.000 0.411 296 F N -0.188 119.797 119.950 0.060 0.000 2.134 296 F HA -0.231 4.299 4.527 0.005 0.000 0.299 296 F C 2.711 178.206 175.800 -0.508 0.000 1.097 296 F CA 1.133 58.985 58.000 -0.247 0.000 1.264 296 F CB -0.437 38.232 39.000 -0.552 0.000 1.001 296 F HN 0.133 nan 8.300 nan 0.000 0.479 297 R N 0.665 120.923 120.500 -0.403 0.000 2.081 297 R HA -0.195 4.147 4.340 0.003 0.000 0.235 297 R C 2.291 178.322 176.300 -0.448 0.000 1.131 297 R CA 1.531 57.379 56.100 -0.421 0.000 0.960 297 R CB -0.174 29.975 30.300 -0.252 0.000 0.856 297 R HN 0.077 nan 8.270 nan 0.000 0.436 298 R N -0.239 119.898 120.500 -0.606 0.000 2.161 298 R HA 0.022 4.364 4.340 0.003 0.000 0.213 298 R C -0.005 175.459 176.300 -1.393 0.000 1.055 298 R CA 1.056 56.511 56.100 -1.075 0.000 0.996 298 R CB 0.168 29.651 30.300 -1.363 0.000 0.901 298 R HN 0.190 nan 8.270 nan 0.000 0.456 299 F N 1.140 120.873 119.950 -0.361 0.000 2.739 299 F HA 0.468 4.997 4.527 0.003 0.000 0.345 299 F C -2.115 173.713 175.800 0.047 0.000 1.373 299 F CA -2.683 55.071 58.000 -0.412 0.000 1.160 299 F CB 0.983 39.715 39.000 -0.446 0.000 1.137 299 F HN -0.150 nan 8.300 nan 0.000 0.524 300 P HA 0.048 nan 4.420 nan 0.000 0.271 300 P C 0.761 178.207 177.300 0.244 0.000 1.218 300 P CA 0.161 63.349 63.100 0.146 0.000 0.780 300 P CB 1.592 33.304 31.700 0.021 0.000 0.901 301 V N -0.592 119.401 119.914 0.132 0.000 3.485 301 V HA 0.199 4.321 4.120 0.003 0.000 0.280 301 V C 0.259 176.363 176.094 0.017 0.000 1.495 301 V CA 0.171 62.486 62.300 0.025 0.000 1.018 301 V CB 0.080 31.993 31.823 0.150 0.000 0.818 301 V HN 0.115 nan 8.190 nan 0.000 0.436 302 V N 2.980 122.924 119.914 0.050 0.000 2.481 302 V HA 0.695 4.817 4.120 0.003 0.000 0.286 302 V C 0.415 176.544 176.094 0.058 0.000 1.042 302 V CA 0.625 62.959 62.300 0.057 0.000 0.928 302 V CB 1.265 33.127 31.823 0.065 0.000 0.986 302 V HN 0.650 nan 8.190 nan 0.000 0.462 303 S N 2.478 118.211 115.700 0.055 0.000 2.216 303 S HA 0.432 4.904 4.470 0.003 0.000 0.156 303 S C -0.332 174.273 174.600 0.009 0.000 1.665 303 S CA -0.849 57.350 58.200 -0.001 0.000 1.262 303 S CB 0.446 63.624 63.200 -0.036 0.000 1.207 303 S HN 0.882 nan 8.310 nan 0.000 0.427 304 E N 2.346 122.561 120.200 0.025 0.000 3.466 304 E HA 0.868 5.220 4.350 0.003 0.000 0.265 304 E C 0.055 176.627 176.600 -0.047 0.000 1.291 304 E CA -1.327 55.094 56.400 0.036 0.000 1.226 304 E CB 0.847 30.594 29.700 0.078 0.000 1.404 304 E HN 0.620 nan 8.360 nan 0.000 0.697 305 A N -0.514 122.275 122.820 -0.052 0.000 2.564 305 A HA 0.688 5.010 4.320 0.003 0.000 0.288 305 A C -1.051 176.444 177.584 -0.147 0.000 1.164 305 A CA -0.968 51.003 52.037 -0.109 0.000 0.712 305 A CB 1.732 20.698 19.000 -0.057 0.000 1.303 305 A HN 0.411 nan 8.150 nan 0.000 0.418 306 R N 0.046 120.459 120.500 -0.145 0.000 2.807 306 R HA 0.505 4.847 4.340 0.003 0.000 0.276 306 R C -1.011 175.283 176.300 -0.009 0.000 0.979 306 R CA -0.685 55.359 56.100 -0.094 0.000 0.928 306 R CB 1.789 32.020 30.300 -0.115 0.000 1.191 306 R HN 0.870 nan 8.270 nan 0.000 0.471 307 M N 2.158 121.768 119.600 0.017 0.000 2.209 307 M HA 0.210 4.692 4.480 0.003 0.000 0.355 307 M C -0.508 175.839 176.300 0.078 0.000 1.171 307 M CA -0.745 54.584 55.300 0.048 0.000 1.069 307 M CB 1.271 33.881 32.600 0.017 0.000 1.622 307 M HN 0.202 nan 8.290 nan 0.000 0.459 308 V N 5.930 125.906 119.914 0.103 0.000 2.458 308 V HA -0.027 4.095 4.120 0.003 0.000 0.287 308 V C 1.116 177.192 176.094 -0.031 0.000 1.009 308 V CA 0.740 63.074 62.300 0.057 0.000 1.091 308 V CB 0.248 32.096 31.823 0.042 0.000 0.960 308 V HN 1.077 nan 8.190 nan 0.000 0.476 309 A N 5.656 128.410 122.820 -0.112 0.000 2.072 309 A HA 0.134 4.456 4.320 0.003 0.000 0.216 309 A C 0.828 178.352 177.584 -0.101 0.000 1.156 309 A CA 0.810 52.788 52.037 -0.099 0.000 0.701 309 A CB 0.022 18.949 19.000 -0.122 0.000 0.816 309 A HN 0.869 nan 8.150 nan 0.000 0.458 310 K N -0.777 119.537 120.400 -0.143 0.000 2.575 310 K HA 0.370 4.692 4.320 0.003 0.000 0.279 310 K C -2.137 174.363 176.600 -0.167 0.000 0.969 310 K CA -0.995 55.220 56.287 -0.121 0.000 0.868 310 K CB 0.547 32.973 32.500 -0.123 0.000 1.457 310 K HN -0.148 nan 8.250 nan 0.000 0.426 311 D N 2.307 122.630 120.400 -0.127 0.000 2.506 311 D HA -0.004 4.638 4.640 0.003 0.000 0.234 311 D C -0.334 175.735 176.300 -0.384 0.000 1.143 311 D CA 1.198 55.050 54.000 -0.246 0.000 0.871 311 D CB 0.496 41.305 40.800 0.016 0.000 1.190 311 D HN 0.542 nan 8.370 nan 0.000 0.459 312 Q N -0.462 118.862 119.800 -0.793 0.000 2.736 312 Q HA 0.267 4.609 4.340 0.003 0.000 0.273 312 Q C -1.427 174.216 176.000 -0.594 0.000 0.948 312 Q CA -0.923 54.575 55.803 -0.509 0.000 0.854 312 Q CB 0.964 29.497 28.738 -0.343 0.000 1.569 312 Q HN 0.276 nan 8.270 nan 0.000 0.405 313 E N 0.981 121.066 120.200 -0.191 0.000 2.283 313 E HA 0.441 4.793 4.350 0.003 0.000 0.278 313 E C -1.770 174.873 176.600 0.071 0.000 1.027 313 E CA -0.441 55.949 56.400 -0.017 0.000 0.843 313 E CB 1.054 30.817 29.700 0.106 0.000 1.062 313 E HN 0.492 nan 8.360 nan 0.000 0.401 314 Y N 2.778 123.008 120.300 -0.116 0.000 2.390 314 Y HA 0.100 4.653 4.550 0.006 0.000 0.324 314 Y C -0.876 174.960 175.900 -0.107 0.000 1.151 314 Y CA -1.107 56.939 58.100 -0.089 0.000 1.053 314 Y CB 0.860 39.282 38.460 -0.065 0.000 1.277 314 Y HN 0.432 nan 8.280 nan 0.000 0.432 315 K N 3.974 124.014 120.400 -0.600 0.000 3.071 315 K HA -0.189 4.133 4.320 0.003 0.000 0.265 315 K C 0.796 177.272 176.600 -0.208 0.000 1.060 315 K CA 1.234 57.234 56.287 -0.478 0.000 0.767 315 K CB -1.813 30.328 32.500 -0.598 0.000 1.241 315 K HN 1.716 nan 8.250 nan 0.000 0.486 316 G N -1.500 107.226 108.800 -0.122 0.000 2.153 316 G HA2 -0.326 3.636 3.960 0.003 0.000 0.252 316 G HA3 -0.326 3.636 3.960 0.003 0.000 0.252 316 G C 0.196 175.100 174.900 0.005 0.000 0.994 316 G CA 0.614 45.693 45.100 -0.036 0.000 0.698 316 G HN 1.003 nan 8.290 nan 0.000 0.521 317 V N -3.693 116.208 119.914 -0.021 0.000 3.141 317 V HA 0.884 5.006 4.120 0.003 0.000 0.312 317 V C -0.219 175.912 176.094 0.062 0.000 1.157 317 V CA -1.980 60.339 62.300 0.032 0.000 1.041 317 V CB 2.098 33.902 31.823 -0.031 0.000 1.071 317 V HN 0.621 nan 8.190 nan 0.000 0.441 318 F N 2.396 122.345 119.950 -0.002 0.000 2.361 318 F HA 0.693 5.222 4.527 0.002 0.000 0.364 318 F C -0.255 175.555 175.800 0.017 0.000 1.120 318 F CA -0.703 57.302 58.000 0.008 0.000 1.102 318 F CB 0.719 39.736 39.000 0.028 0.000 1.183 318 F HN 0.459 nan 8.300 nan 0.000 0.476 319 L N 6.398 127.374 121.223 -0.413 0.000 2.312 319 L HA 0.398 4.740 4.340 0.003 0.000 0.281 319 L C -0.094 176.609 176.870 -0.280 0.000 1.070 319 L CA -0.719 53.958 54.840 -0.272 0.000 0.805 319 L CB 1.115 42.990 42.059 -0.306 0.000 1.174 319 L HN 0.488 nan 8.230 nan 0.000 0.434 320 K N 2.771 123.179 120.400 0.013 0.000 2.130 320 K HA 0.332 4.654 4.320 0.003 0.000 0.268 320 K C -0.208 176.414 176.600 0.037 0.000 0.983 320 K CA -0.864 55.456 56.287 0.054 0.000 0.893 320 K CB 1.696 34.297 32.500 0.169 0.000 1.066 320 K HN 0.451 nan 8.250 nan 0.000 0.450 321 R N 0.760 121.264 120.500 0.006 0.000 2.523 321 R HA -0.118 4.224 4.340 0.003 0.000 0.281 321 R C 0.723 177.053 176.300 0.050 0.000 0.969 321 R CA 1.808 57.911 56.100 0.006 0.000 1.093 321 R CB -0.167 30.134 30.300 0.001 0.000 0.917 321 R HN 0.943 nan 8.270 nan 0.000 0.408 322 G N 2.769 111.601 108.800 0.054 0.000 2.258 322 G HA2 -0.260 3.702 3.960 0.003 0.000 0.233 322 G HA3 -0.260 3.702 3.960 0.003 0.000 0.233 322 G C -0.196 174.782 174.900 0.129 0.000 1.006 322 G CA 0.178 45.323 45.100 0.075 0.000 0.620 322 G HN 0.694 nan 8.290 nan 0.000 0.511 323 D N 1.173 121.682 120.400 0.180 0.000 2.443 323 D HA 0.459 5.101 4.640 0.003 0.000 0.234 323 D C 1.023 177.492 176.300 0.282 0.000 1.172 323 D CA 0.627 54.812 54.000 0.308 0.000 0.878 323 D CB 0.297 41.355 40.800 0.430 0.000 1.204 323 D HN 0.147 nan 8.370 nan 0.000 0.453 324 M N 1.472 121.289 119.600 0.362 0.000 2.456 324 M HA 0.466 4.948 4.480 0.003 0.000 0.324 324 M C -0.489 176.022 176.300 0.352 0.000 1.124 324 M CA -0.535 54.921 55.300 0.261 0.000 0.959 324 M CB 1.491 34.194 32.600 0.172 0.000 1.692 324 M HN 0.216 nan 8.290 nan 0.000 0.444 325 I N 3.291 123.971 120.570 0.183 0.000 2.439 325 I HA 0.294 4.466 4.170 0.003 0.000 0.285 325 I C -0.717 175.413 176.117 0.022 0.000 1.021 325 I CA -0.909 60.485 61.300 0.157 0.000 1.091 325 I CB 2.041 40.036 38.000 -0.009 0.000 1.242 325 I HN 0.465 nan 8.210 nan 0.000 0.439 326 L N 7.937 129.211 121.223 0.085 0.000 2.380 326 L HA 0.362 4.704 4.340 0.003 0.000 0.273 326 L C -0.718 176.098 176.870 -0.091 0.000 1.138 326 L CA 0.367 55.194 54.840 -0.021 0.000 0.832 326 L CB 0.583 42.681 42.059 0.065 0.000 1.124 326 L HN 0.477 nan 8.230 nan 0.000 0.454 327 L N 7.435 128.558 121.223 -0.167 0.000 2.426 327 L HA 0.395 4.737 4.340 0.003 0.000 0.255 327 L C -2.149 174.597 176.870 -0.206 0.000 1.080 327 L CA -1.663 53.053 54.840 -0.206 0.000 0.960 327 L CB 0.690 42.545 42.059 -0.339 0.000 1.326 327 L HN 0.524 nan 8.230 nan 0.000 0.441 328 P HA 0.073 nan 4.420 nan 0.000 0.273 328 P C 1.188 178.270 177.300 -0.363 0.000 1.319 328 P CA -0.252 62.467 63.100 -0.635 0.000 0.885 328 P CB 0.745 31.554 31.700 -1.485 0.000 1.015 329 T N 0.414 114.872 114.554 -0.160 0.000 2.929 329 T HA -0.185 4.167 4.350 0.003 0.000 0.271 329 T C 1.719 176.370 174.700 -0.081 0.000 1.085 329 T CA 1.097 63.173 62.100 -0.040 0.000 1.125 329 T CB -0.623 68.251 68.868 0.010 0.000 0.874 329 T HN 0.225 nan 8.240 nan 0.000 0.494 330 A N 1.674 124.404 122.820 -0.150 0.000 1.972 330 A HA 0.190 4.512 4.320 0.003 0.000 0.219 330 A C 2.292 179.786 177.584 -0.150 0.000 1.169 330 A CA 1.092 53.069 52.037 -0.100 0.000 0.635 330 A CB -0.760 18.187 19.000 -0.088 0.000 0.810 330 A HN 0.598 nan 8.150 nan 0.000 0.446 331 L N -1.647 119.455 121.223 -0.202 0.000 2.599 331 L HA -0.012 4.330 4.340 0.003 0.000 0.230 331 L C 2.075 178.912 176.870 -0.055 0.000 1.141 331 L CA 0.757 55.511 54.840 -0.143 0.000 0.877 331 L CB -0.501 41.443 42.059 -0.192 0.000 1.009 331 L HN 0.683 nan 8.230 nan 0.000 0.447 332 H N -0.419 118.567 119.070 -0.140 0.000 2.334 332 H HA 0.020 4.577 4.556 0.003 0.000 0.315 332 H C 2.203 177.458 175.328 -0.122 0.000 1.056 332 H CA 0.729 56.715 56.048 -0.104 0.000 1.418 332 H CB 0.246 29.971 29.762 -0.063 0.000 1.464 332 H HN 0.173 nan 8.280 nan 0.000 0.587 333 G N 1.176 109.936 108.800 -0.066 0.000 2.505 333 G HA2 -0.249 3.713 3.960 0.003 0.000 0.220 333 G HA3 -0.249 3.713 3.960 0.003 0.000 0.220 333 G C 1.353 176.096 174.900 -0.261 0.000 1.145 333 G CA 1.142 46.121 45.100 -0.201 0.000 0.761 333 G HN 0.357 nan 8.290 nan 0.000 0.571 334 L N 0.493 121.535 121.223 -0.302 0.000 2.611 334 L HA 0.207 4.549 4.340 0.003 0.000 0.229 334 L C 0.348 177.044 176.870 -0.290 0.000 1.137 334 L CA -0.418 54.148 54.840 -0.457 0.000 0.901 334 L CB 0.116 41.801 42.059 -0.622 0.000 1.098 334 L HN 0.022 nan 8.230 nan 0.000 0.456 335 D N 1.333 121.645 120.400 -0.146 0.000 2.346 335 D HA -0.043 4.599 4.640 0.003 0.000 0.260 335 D C 0.865 177.120 176.300 -0.075 0.000 1.252 335 D CA -0.098 53.852 54.000 -0.084 0.000 0.895 335 D CB 1.121 41.894 40.800 -0.045 0.000 1.097 335 D HN 0.195 nan 8.370 nan 0.000 0.489 336 D N 2.915 123.279 120.400 -0.061 0.000 2.348 336 D HA -0.107 4.535 4.640 0.003 0.000 0.216 336 D C 1.531 177.815 176.300 -0.027 0.000 0.970 336 D CA 0.689 54.665 54.000 -0.040 0.000 0.889 336 D CB -0.235 40.561 40.800 -0.006 0.000 0.912 336 D HN 0.290 nan 8.370 nan 0.000 0.524 337 A N 0.457 123.259 122.820 -0.030 0.000 2.015 337 A HA 0.264 4.587 4.320 0.003 0.000 0.219 337 A C 2.326 179.894 177.584 -0.026 0.000 1.163 337 A CA 1.572 53.591 52.037 -0.029 0.000 0.646 337 A CB -0.499 18.477 19.000 -0.041 0.000 0.806 337 A HN 0.367 nan 8.150 nan 0.000 0.448 338 A N -0.894 121.915 122.820 -0.019 0.000 1.956 338 A HA 0.179 4.502 4.320 0.003 0.000 0.212 338 A C 0.630 178.218 177.584 0.007 0.000 1.188 338 A CA 0.377 52.422 52.037 0.014 0.000 0.675 338 A CB 0.123 19.181 19.000 0.098 0.000 0.845 338 A HN 0.422 nan 8.150 nan 0.000 0.455 339 N N 0.642 119.328 118.700 -0.022 0.000 2.549 339 N HA 0.321 5.063 4.740 0.003 0.000 0.281 339 N C -3.285 172.193 175.510 -0.053 0.000 1.084 339 N CA -1.090 51.932 53.050 -0.047 0.000 0.862 339 N CB 1.646 40.082 38.487 -0.085 0.000 1.333 339 N HN -0.023 nan 8.380 nan 0.000 0.523 340 P HA -0.020 nan 4.420 nan 0.000 0.266 340 P C -0.306 176.978 177.300 -0.026 0.000 1.195 340 P CA 0.444 63.531 63.100 -0.021 0.000 0.768 340 P CB 0.346 32.039 31.700 -0.012 0.000 0.838 341 E N 1.646 121.845 120.200 -0.001 0.000 2.273 341 E HA -0.183 4.169 4.350 0.003 0.000 0.177 341 E C -1.464 175.122 176.600 -0.024 0.000 1.511 341 E CA -0.098 56.315 56.400 0.023 0.000 0.675 341 E CB -1.002 28.713 29.700 0.025 0.000 1.094 341 E HN 0.510 nan 8.360 nan 0.000 0.348 342 P HA -0.152 nan 4.420 nan 0.000 0.223 342 P C 0.954 178.038 177.300 -0.361 0.000 1.151 342 P CA 1.026 63.968 63.100 -0.265 0.000 0.787 342 P CB -0.014 31.453 31.700 -0.389 0.000 0.788 343 W N 1.185 122.409 121.300 -0.126 0.000 2.467 343 W HA 0.060 4.722 4.660 0.004 0.000 0.275 343 W C 1.274 177.695 176.519 -0.165 0.000 1.239 343 W CA 0.239 57.500 57.345 -0.139 0.000 1.266 343 W CB -0.523 28.904 29.460 -0.055 0.000 1.112 343 W HN -0.143 nan 8.180 nan 0.000 0.576 344 K N 1.826 122.260 120.400 0.056 0.000 2.436 344 K HA 0.058 4.380 4.320 0.003 0.000 0.282 344 K C -0.385 176.098 176.600 -0.195 0.000 1.044 344 K CA -0.422 55.851 56.287 -0.024 0.000 1.028 344 K CB 0.160 32.650 32.500 -0.016 0.000 0.919 344 K HN -0.204 nan 8.250 nan 0.000 0.474 345 L N 5.373 126.447 121.223 -0.248 0.000 2.342 345 L HA 0.142 4.484 4.340 0.003 0.000 0.285 345 L C -0.893 175.694 176.870 -0.471 0.000 1.095 345 L CA 0.499 55.066 54.840 -0.456 0.000 0.843 345 L CB 0.450 42.227 42.059 -0.469 0.000 1.201 345 L HN 0.576 nan 8.230 nan 0.000 0.445 346 D N 3.885 123.999 120.400 -0.476 0.000 2.454 346 D HA 0.156 4.798 4.640 0.003 0.000 0.247 346 D C 0.407 176.514 176.300 -0.321 0.000 1.129 346 D CA -0.317 53.499 54.000 -0.308 0.000 0.877 346 D CB 0.420 41.129 40.800 -0.152 0.000 1.082 346 D HN 0.396 nan 8.370 nan 0.000 0.537 347 F N 1.361 121.296 119.950 -0.025 0.000 2.771 347 F HA 0.030 4.559 4.527 0.003 0.000 0.299 347 F C 1.984 177.776 175.800 -0.013 0.000 1.177 347 F CA 0.219 58.204 58.000 -0.025 0.000 1.450 347 F CB 0.284 39.273 39.000 -0.020 0.000 1.114 347 F HN 0.243 nan 8.300 nan 0.000 0.587 348 S N -0.791 114.972 115.700 0.104 0.000 2.554 348 S HA 0.103 4.575 4.470 0.003 0.000 0.226 348 S C 0.779 175.396 174.600 0.027 0.000 0.980 348 S CA -0.551 57.690 58.200 0.069 0.000 0.939 348 S CB -0.114 63.123 63.200 0.061 0.000 0.832 348 S HN 0.183 nan 8.310 nan 0.000 0.486 349 R N 2.006 122.504 120.500 -0.004 0.000 2.538 349 R HA 0.132 4.474 4.340 0.003 0.000 0.282 349 R C 1.247 177.546 176.300 -0.001 0.000 1.009 349 R CA 0.172 56.258 56.100 -0.024 0.000 1.063 349 R CB 0.318 30.578 30.300 -0.067 0.000 0.945 349 R HN 0.217 nan 8.270 nan 0.000 0.414 350 R N 1.272 121.771 120.500 -0.001 0.000 2.057 350 R HA 0.056 4.398 4.340 0.003 0.000 0.224 350 R C 0.008 176.312 176.300 0.008 0.000 1.136 350 R CA 0.947 57.051 56.100 0.008 0.000 0.968 350 R CB 0.294 30.598 30.300 0.006 0.000 0.863 350 R HN 0.472 nan 8.270 nan 0.000 0.433 351 S N 0.997 116.697 115.700 0.000 0.000 2.520 351 S HA 0.389 4.861 4.470 0.003 0.000 0.324 351 S C -0.357 174.241 174.600 -0.003 0.000 1.069 351 S CA -0.488 57.713 58.200 0.002 0.000 1.121 351 S CB 1.150 64.350 63.200 0.000 0.000 0.971 351 S HN 0.125 nan 8.310 nan 0.000 0.463 352 I N 2.891 123.466 120.570 0.009 0.000 2.310 352 I HA 0.234 4.406 4.170 0.003 0.000 0.287 352 I C 0.388 176.516 176.117 0.017 0.000 1.073 352 I CA -0.112 61.199 61.300 0.017 0.000 1.216 352 I CB 0.920 38.953 38.000 0.054 0.000 1.415 352 I HN 0.426 nan 8.210 nan 0.000 0.480 353 S N 6.267 121.955 115.700 -0.021 0.000 2.442 353 S HA 0.620 5.092 4.470 0.003 0.000 0.297 353 S C -0.684 173.739 174.600 -0.296 0.000 1.131 353 S CA -0.302 57.855 58.200 -0.073 0.000 1.092 353 S CB 0.189 63.433 63.200 0.074 0.000 0.998 353 S HN 0.760 nan 8.310 nan 0.000 0.478 354 H N 0.209 118.882 119.070 -0.661 0.000 2.987 354 H HA 0.522 5.080 4.556 0.004 0.000 0.316 354 H C -0.943 173.928 175.328 -0.763 0.000 1.380 354 H CA -0.824 54.590 56.048 -1.056 0.000 1.160 354 H CB 0.599 30.073 29.762 -0.479 0.000 1.865 354 H HN 0.197 nan 8.280 nan 0.000 0.521 355 S N 0.677 116.170 115.700 -0.345 0.000 2.624 355 S HA 0.085 4.558 4.470 0.003 0.000 0.246 355 S C 0.659 175.216 174.600 -0.071 0.000 1.072 355 S CA 0.195 58.335 58.200 -0.099 0.000 1.045 355 S CB 0.007 63.264 63.200 0.096 0.000 0.851 355 S HN 0.718 nan 8.310 nan 0.000 0.480 356 T N 1.246 115.849 114.554 0.082 0.000 2.803 356 T HA -0.033 4.319 4.350 0.003 0.000 0.269 356 T C 0.540 174.946 174.700 -0.490 0.000 1.052 356 T CA 1.366 63.276 62.100 -0.318 0.000 1.136 356 T CB -0.257 68.222 68.868 -0.649 0.000 0.864 356 T HN 0.476 nan 8.240 nan 0.000 0.467 357 F N 0.730 120.599 119.950 -0.136 0.000 2.639 357 F HA 0.474 5.003 4.527 0.003 0.000 0.300 357 F C 1.655 177.262 175.800 -0.321 0.000 1.109 357 F CA -0.281 57.586 58.000 -0.222 0.000 1.335 357 F CB -0.379 38.474 39.000 -0.246 0.000 1.014 357 F HN 0.279 nan 8.300 nan 0.000 0.537 358 G N 0.417 108.955 108.800 -0.438 0.000 2.498 358 G HA2 0.223 4.185 3.960 0.003 0.000 0.245 358 G HA3 0.223 4.185 3.960 0.003 0.000 0.245 358 G C 0.065 174.512 174.900 -0.755 0.000 1.204 358 G CA -0.335 44.039 45.100 -1.210 0.000 0.933 358 G HN 1.017 nan 8.290 nan 0.000 0.574 359 G N -2.745 105.757 108.800 -0.496 0.000 2.349 359 G HA2 0.740 4.702 3.960 0.003 0.000 0.294 359 G HA3 0.740 4.702 3.960 0.003 0.000 0.294 359 G C 0.992 175.917 174.900 0.041 0.000 1.380 359 G CA 1.237 46.254 45.100 -0.138 0.000 0.811 359 G HN 2.895 nan 8.290 nan 0.000 0.519 360 G N 0.019 108.856 108.800 0.062 0.000 2.598 360 G HA2 -0.022 3.940 3.960 0.003 0.000 0.269 360 G HA3 -0.022 3.940 3.960 0.003 0.000 0.269 360 G C -0.516 174.418 174.900 0.057 0.000 1.289 360 G CA 0.770 45.918 45.100 0.080 0.000 0.926 360 G HN 1.059 nan 8.290 nan 0.000 0.567 361 P HA -0.024 nan 4.420 nan 0.000 0.223 361 P C 1.037 178.304 177.300 -0.056 0.000 1.151 361 P CA 1.673 64.754 63.100 -0.032 0.000 0.787 361 P CB -0.124 31.500 31.700 -0.127 0.000 0.788 362 H N -0.998 118.064 119.070 -0.014 0.000 2.539 362 H HA 0.126 4.683 4.556 0.002 0.000 0.267 362 H C 0.906 176.267 175.328 0.054 0.000 0.982 362 H CA -0.189 55.880 56.048 0.036 0.000 1.146 362 H CB 0.013 29.781 29.762 0.010 0.000 1.382 362 H HN 0.127 nan 8.280 nan 0.000 0.577 363 R N 1.477 122.036 120.500 0.098 0.000 2.486 363 R HA -0.087 4.255 4.340 0.003 0.000 0.304 363 R C -0.002 176.292 176.300 -0.009 0.000 0.913 363 R CA -0.032 56.069 56.100 0.003 0.000 1.124 363 R CB -0.119 30.156 30.300 -0.043 0.000 0.891 363 R HN 0.273 nan 8.270 nan 0.000 0.410 364 C N 5.287 124.583 119.300 -0.007 0.000 1.608 364 C HA -0.135 4.327 4.460 0.003 0.000 0.446 364 C C 1.889 176.802 174.990 -0.129 0.000 1.493 364 C CA 0.419 59.420 59.018 -0.028 0.000 1.582 364 C CB -1.541 26.202 27.740 0.005 0.000 2.929 364 C HN 0.905 nan 8.230 nan 0.000 0.594 365 A N 4.777 127.577 122.820 -0.033 0.000 2.070 365 A HA 0.089 4.411 4.320 0.003 0.000 0.220 365 A C 2.117 179.643 177.584 -0.097 0.000 1.159 365 A CA 1.704 53.716 52.037 -0.041 0.000 0.656 365 A CB -0.591 18.430 19.000 0.035 0.000 0.800 365 A HN 1.439 nan 8.150 nan 0.000 0.453 366 G N -0.045 108.691 108.800 -0.108 0.000 3.181 366 G HA2 0.177 4.139 3.960 0.003 0.000 0.219 366 G HA3 0.177 4.139 3.960 0.003 0.000 0.219 366 G C 1.261 175.983 174.900 -0.297 0.000 1.182 366 G CA 0.546 45.579 45.100 -0.112 0.000 0.791 366 G HN 0.706 nan 8.290 nan 0.000 0.537 367 M N -1.145 118.078 119.600 -0.629 0.000 2.159 367 M HA -0.041 4.441 4.480 0.003 0.000 0.263 367 M C 2.107 177.939 176.300 -0.781 0.000 1.063 367 M CA 1.336 55.947 55.300 -1.149 0.000 1.110 367 M CB -0.680 30.853 32.600 -1.778 0.000 1.374 367 M HN 0.091 nan 8.290 nan 0.000 0.411 368 H N 0.786 119.690 119.070 -0.276 0.000 2.389 368 H HA -0.041 4.517 4.556 0.003 0.000 0.299 368 H C 2.261 177.569 175.328 -0.033 0.000 1.081 368 H CA 1.759 57.732 56.048 -0.125 0.000 1.345 368 H CB -0.642 29.072 29.762 -0.079 0.000 1.393 368 H HN 0.407 nan 8.280 nan 0.000 0.520 369 L N 1.379 122.636 121.223 0.056 0.000 2.017 369 L HA -0.040 4.302 4.340 0.003 0.000 0.208 369 L C 2.603 179.564 176.870 0.151 0.000 1.073 369 L CA 1.773 56.675 54.840 0.103 0.000 0.745 369 L CB -1.011 41.101 42.059 0.089 0.000 0.894 369 L HN 0.180 nan 8.230 nan 0.000 0.432 370 A N -0.108 122.766 122.820 0.090 0.000 1.873 370 A HA -0.321 4.001 4.320 0.003 0.000 0.218 370 A C 2.571 180.406 177.584 0.419 0.000 1.193 370 A CA 2.249 54.419 52.037 0.222 0.000 0.629 370 A CB -0.805 18.250 19.000 0.091 0.000 0.826 370 A HN 0.544 nan 8.150 nan 0.000 0.447 371 R N -1.038 119.655 120.500 0.323 0.000 2.083 371 R HA -0.153 4.189 4.340 0.003 0.000 0.237 371 R C 2.308 178.794 176.300 0.309 0.000 1.137 371 R CA 1.978 58.350 56.100 0.453 0.000 0.951 371 R CB -0.339 30.138 30.300 0.296 0.000 0.851 371 R HN 0.613 nan 8.270 nan 0.000 0.434 372 M N 0.584 120.329 119.600 0.242 0.000 2.175 372 M HA -0.160 4.322 4.480 0.003 0.000 0.264 372 M C 1.494 177.957 176.300 0.272 0.000 1.063 372 M CA 1.819 57.249 55.300 0.216 0.000 1.119 372 M CB -0.009 32.698 32.600 0.179 0.000 1.377 372 M HN 0.232 nan 8.290 nan 0.000 0.415 373 E N -0.599 119.810 120.200 0.350 0.000 2.077 373 E HA -0.185 4.167 4.350 0.003 0.000 0.193 373 E C 1.940 178.753 176.600 0.355 0.000 0.989 373 E CA 1.575 58.266 56.400 0.484 0.000 0.800 373 E CB -0.172 29.923 29.700 0.658 0.000 0.746 373 E HN 0.379 nan 8.360 nan 0.000 0.452 374 V N 1.453 121.572 119.914 0.341 0.000 2.307 374 V HA -0.250 3.872 4.120 0.003 0.000 0.245 374 V C 2.244 178.405 176.094 0.112 0.000 1.045 374 V CA 1.511 63.964 62.300 0.255 0.000 1.024 374 V CB -0.362 31.555 31.823 0.157 0.000 0.651 374 V HN 0.251 nan 8.190 nan 0.000 0.449 375 I N -0.462 120.173 120.570 0.108 0.000 2.142 375 I HA -0.207 3.965 4.170 0.003 0.000 0.240 375 I C 2.417 178.588 176.117 0.090 0.000 1.078 375 I CA 1.315 62.652 61.300 0.062 0.000 1.343 375 I CB -0.459 37.588 38.000 0.078 0.000 1.046 375 I HN 0.130 nan 8.210 nan 0.000 0.405 376 V N 0.591 120.592 119.914 0.144 0.000 2.287 376 V HA -0.310 3.812 4.120 0.003 0.000 0.248 376 V C 2.528 178.722 176.094 0.167 0.000 1.053 376 V CA 2.526 64.924 62.300 0.163 0.000 1.027 376 V CB -0.972 30.981 31.823 0.216 0.000 0.646 376 V HN 0.485 nan 8.190 nan 0.000 0.447 377 T N 0.245 114.898 114.554 0.165 0.000 2.635 377 T HA -0.237 4.115 4.350 0.003 0.000 0.267 377 T C 1.893 176.657 174.700 0.106 0.000 1.040 377 T CA 1.900 64.066 62.100 0.110 0.000 1.156 377 T CB -0.374 68.511 68.868 0.028 0.000 0.863 377 T HN 0.286 nan 8.240 nan 0.000 0.430 378 L N 0.404 121.688 121.223 0.101 0.000 2.046 378 L HA -0.136 4.206 4.340 0.003 0.000 0.208 378 L C 2.740 179.667 176.870 0.096 0.000 1.077 378 L CA 1.502 56.387 54.840 0.076 0.000 0.747 378 L CB -0.419 41.633 42.059 -0.012 0.000 0.896 378 L HN 0.373 nan 8.230 nan 0.000 0.432 379 E N -0.612 119.633 120.200 0.075 0.000 2.051 379 E HA -0.224 4.128 4.350 0.003 0.000 0.192 379 E C 2.126 178.769 176.600 0.072 0.000 0.991 379 E CA 1.113 57.551 56.400 0.063 0.000 0.799 379 E CB 0.001 29.733 29.700 0.053 0.000 0.748 379 E HN 0.369 nan 8.360 nan 0.000 0.449 380 E N 0.311 120.567 120.200 0.094 0.000 2.106 380 E HA -0.169 4.183 4.350 0.003 0.000 0.192 380 E C 1.646 178.260 176.600 0.023 0.000 0.984 380 E CA 0.553 56.992 56.400 0.064 0.000 0.806 380 E CB -0.372 29.390 29.700 0.105 0.000 0.750 380 E HN 0.462 nan 8.360 nan 0.000 0.458 381 W N 1.470 122.688 121.300 -0.136 0.000 2.333 381 W HA -0.164 4.498 4.660 0.004 0.000 0.316 381 W C 1.778 178.171 176.519 -0.210 0.000 1.215 381 W CA 1.125 58.332 57.345 -0.230 0.000 1.278 381 W CB -0.415 28.866 29.460 -0.300 0.000 1.154 381 W HN 0.036 nan 8.180 nan 0.000 0.486 382 L N 0.620 121.921 121.223 0.130 0.000 2.217 382 L HA -0.171 4.171 4.340 0.003 0.000 0.211 382 L C 2.536 179.382 176.870 -0.040 0.000 1.107 382 L CA 1.049 55.937 54.840 0.079 0.000 0.783 382 L CB -0.713 41.429 42.059 0.139 0.000 0.919 382 L HN -0.117 nan 8.230 nan 0.000 0.442 383 K N -0.347 120.020 120.400 -0.055 0.000 2.103 383 K HA -0.141 4.181 4.320 0.003 0.000 0.207 383 K C 2.203 178.723 176.600 -0.133 0.000 1.048 383 K CA 1.142 57.387 56.287 -0.071 0.000 0.930 383 K CB 0.082 32.550 32.500 -0.053 0.000 0.716 383 K HN 0.145 nan 8.250 nan 0.000 0.444 384 R N -0.242 120.111 120.500 -0.245 0.000 2.175 384 R HA 0.212 4.554 4.340 0.003 0.000 0.202 384 R C 0.590 176.629 176.300 -0.436 0.000 1.018 384 R CA 0.622 56.528 56.100 -0.323 0.000 1.029 384 R CB 0.502 30.558 30.300 -0.407 0.000 0.959 384 R HN 0.131 nan 8.270 nan 0.000 0.480 385 I N 2.730 122.934 120.570 -0.611 0.000 2.782 385 I HA 0.171 4.343 4.170 0.003 0.000 0.279 385 I C -1.836 174.145 176.117 -0.227 0.000 1.247 385 I CA -1.337 59.529 61.300 -0.724 0.000 1.062 385 I CB 2.361 39.352 38.000 -1.682 0.000 1.421 385 I HN -0.180 nan 8.210 nan 0.000 0.558 386 P HA 0.000 nan 4.420 nan 0.000 0.229 386 P C -0.149 177.283 177.300 0.220 0.000 1.160 386 P CA 1.053 64.212 63.100 0.099 0.000 0.777 386 P CB 0.468 32.196 31.700 0.046 0.000 0.814 387 E N -0.194 120.168 120.200 0.270 0.000 2.356 387 E HA 0.606 4.958 4.350 0.003 0.000 0.275 387 E C -0.723 176.158 176.600 0.469 0.000 0.904 387 E CA -0.829 55.734 56.400 0.271 0.000 0.757 387 E CB 2.070 31.854 29.700 0.141 0.000 1.232 387 E HN 0.024 nan 8.360 nan 0.000 0.442 388 F N -1.060 119.012 119.950 0.204 0.000 2.807 388 F HA 0.730 5.259 4.527 0.003 0.000 0.316 388 F C -1.193 174.738 175.800 0.217 0.000 1.162 388 F CA -0.815 57.360 58.000 0.292 0.000 0.910 388 F CB 1.082 40.319 39.000 0.395 0.000 1.314 388 F HN 0.524 nan 8.300 nan 0.000 0.454 389 S N 0.117 116.025 115.700 0.347 0.000 2.672 389 S HA 0.659 5.131 4.470 0.003 0.000 0.271 389 S C -1.820 172.947 174.600 0.278 0.000 1.171 389 S CA -0.913 57.398 58.200 0.185 0.000 0.817 389 S CB 1.797 65.056 63.200 0.098 0.000 1.150 389 S HN 0.950 nan 8.310 nan 0.000 0.478 390 F N 2.401 122.404 119.950 0.087 0.000 2.420 390 F HA 0.460 4.989 4.527 0.003 0.000 0.352 390 F C 0.779 176.609 175.800 0.050 0.000 1.108 390 F CA -0.379 57.666 58.000 0.075 0.000 1.162 390 F CB 0.843 39.864 39.000 0.035 0.000 1.118 390 F HN 0.763 nan 8.300 nan 0.000 0.510 391 K N 5.784 126.069 120.400 -0.190 0.000 2.473 391 K HA -0.107 4.215 4.320 0.003 0.000 0.277 391 K C 0.398 177.047 176.600 0.082 0.000 1.052 391 K CA 0.110 56.348 56.287 -0.082 0.000 1.114 391 K CB 0.233 32.615 32.500 -0.197 0.000 0.869 391 K HN 0.732 nan 8.250 nan 0.000 0.481 392 E N 3.018 123.261 120.200 0.071 0.000 2.481 392 E HA -0.093 4.259 4.350 0.003 0.000 0.263 392 E C 0.694 177.337 176.600 0.071 0.000 0.992 392 E CA 1.199 57.647 56.400 0.079 0.000 0.938 392 E CB 0.234 29.957 29.700 0.040 0.000 0.933 392 E HN 0.911 nan 8.360 nan 0.000 0.453 393 G N 3.255 112.101 108.800 0.078 0.000 2.184 393 G HA2 -0.231 3.731 3.960 0.003 0.000 0.264 393 G HA3 -0.231 3.731 3.960 0.003 0.000 0.264 393 G C 0.032 174.983 174.900 0.084 0.000 0.975 393 G CA 0.530 45.665 45.100 0.060 0.000 0.642 393 G HN 0.546 nan 8.290 nan 0.000 0.536 394 E N -0.144 120.150 120.200 0.158 0.000 2.221 394 E HA 0.700 5.052 4.350 0.003 0.000 0.268 394 E C -0.479 176.321 176.600 0.333 0.000 0.933 394 E CA -0.170 56.359 56.400 0.215 0.000 0.809 394 E CB 1.961 31.762 29.700 0.169 0.000 1.190 394 E HN 0.132 nan 8.360 nan 0.000 0.406 395 T N 1.564 116.261 114.554 0.238 0.000 2.933 395 T HA 0.486 4.838 4.350 0.003 0.000 0.305 395 T C -2.724 172.026 174.700 0.083 0.000 1.092 395 T CA -1.976 60.192 62.100 0.114 0.000 1.008 395 T CB 1.523 70.415 68.868 0.041 0.000 1.102 395 T HN 0.050 nan 8.240 nan 0.000 0.469 396 P HA 0.443 nan 4.420 nan 0.000 0.272 396 P C -0.794 176.256 177.300 -0.418 0.000 1.240 396 P CA -0.330 62.625 63.100 -0.242 0.000 0.791 396 P CB 0.493 31.893 31.700 -0.499 0.000 0.978 397 I N 1.513 121.805 120.570 -0.463 0.000 2.404 397 I HA 0.333 4.505 4.170 0.003 0.000 0.293 397 I C -0.458 175.332 176.117 -0.544 0.000 0.992 397 I CA -0.612 60.465 61.300 -0.372 0.000 1.149 397 I CB 0.850 38.747 38.000 -0.171 0.000 1.315 397 I HN 0.292 nan 8.210 nan 0.000 0.446 398 Y N 4.309 124.509 120.300 -0.167 0.000 2.468 398 Y HA 0.562 5.114 4.550 0.003 0.000 0.342 398 Y C 0.040 175.744 175.900 -0.325 0.000 1.021 398 Y CA -0.714 57.319 58.100 -0.112 0.000 1.079 398 Y CB 1.542 40.028 38.460 0.042 0.000 1.226 398 Y HN 0.421 nan 8.280 nan 0.000 0.460 399 H N 0.043 119.276 119.070 0.272 0.000 2.851 399 H HA 0.446 5.004 4.556 0.003 0.000 0.372 399 H C -0.953 174.538 175.328 0.272 0.000 1.158 399 H CA -0.869 55.306 56.048 0.212 0.000 1.159 399 H CB 2.352 32.193 29.762 0.131 0.000 1.757 399 H HN 0.686 nan 8.280 nan 0.000 0.546 400 S N 0.943 116.874 115.700 0.385 0.000 2.651 400 S HA 0.891 5.363 4.470 0.003 0.000 0.291 400 S C 0.513 175.267 174.600 0.256 0.000 1.141 400 S CA 0.095 58.533 58.200 0.396 0.000 1.027 400 S CB 2.512 65.871 63.200 0.265 0.000 1.043 400 S HN 1.015 nan 8.310 nan 0.000 0.530 401 G N 0.640 109.540 108.800 0.166 0.000 2.455 401 G HA2 0.226 4.188 3.960 0.003 0.000 0.223 401 G HA3 0.226 4.188 3.960 0.003 0.000 0.223 401 G C 0.008 174.900 174.900 -0.013 0.000 1.226 401 G CA -0.191 44.883 45.100 -0.042 0.000 0.948 401 G HN 0.569 nan 8.290 nan 0.000 0.478 402 I N 0.214 120.802 120.570 0.030 0.000 2.202 402 I HA 0.080 4.252 4.170 0.003 0.000 0.242 402 I C 1.238 177.372 176.117 0.028 0.000 1.091 402 I CA 1.318 62.623 61.300 0.008 0.000 1.368 402 I CB -0.989 36.979 38.000 -0.054 0.000 1.058 402 I HN 0.077 nan 8.210 nan 0.000 0.410 403 V N 1.820 121.748 119.914 0.024 0.000 2.378 403 V HA 0.565 4.687 4.120 0.003 0.000 0.288 403 V C 0.347 176.436 176.094 -0.009 0.000 1.016 403 V CA -1.340 60.970 62.300 0.016 0.000 0.840 403 V CB 1.186 33.025 31.823 0.027 0.000 0.994 403 V HN 0.317 nan 8.190 nan 0.000 0.431 404 A N 4.271 126.994 122.820 -0.163 0.000 2.587 404 A HA 0.531 4.853 4.320 0.003 0.000 0.235 404 A C 0.599 178.202 177.584 0.031 0.000 1.044 404 A CA 0.710 52.541 52.037 -0.344 0.000 0.754 404 A CB 0.085 18.387 19.000 -1.163 0.000 0.968 404 A HN 1.454 nan 8.150 nan 0.000 0.509 405 A N 2.419 125.306 122.820 0.111 0.000 2.318 405 A HA 0.661 4.983 4.320 0.003 0.000 0.324 405 A C -0.442 177.164 177.584 0.037 0.000 1.170 405 A CA -0.440 51.660 52.037 0.104 0.000 0.810 405 A CB 1.035 20.122 19.000 0.145 0.000 1.198 405 A HN 1.577 nan 8.150 nan 0.000 0.484 406 V N 1.859 121.665 119.914 -0.180 0.000 2.638 406 V HA 0.710 4.832 4.120 0.003 0.000 0.306 406 V C -0.332 175.615 176.094 -0.245 0.000 1.052 406 V CA -0.709 61.375 62.300 -0.359 0.000 0.885 406 V CB 1.189 32.589 31.823 -0.706 0.000 0.999 406 V HN 1.101 nan 8.190 nan 0.000 0.424 407 E N 2.513 122.583 120.200 -0.216 0.000 2.446 407 E HA 0.604 4.956 4.350 0.003 0.000 0.267 407 E C -0.670 175.852 176.600 -0.129 0.000 0.955 407 E CA -1.273 55.048 56.400 -0.133 0.000 0.842 407 E CB 1.437 31.098 29.700 -0.065 0.000 1.504 407 E HN 0.540 nan 8.360 nan 0.000 0.438 408 N N -0.780 117.878 118.700 -0.070 0.000 2.522 408 N HA -0.144 4.598 4.740 0.003 0.000 0.281 408 N C -1.711 173.808 175.510 0.014 0.000 1.267 408 N CA 0.599 53.626 53.050 -0.039 0.000 0.675 408 N CB -0.699 37.771 38.487 -0.028 0.000 0.890 408 N HN 0.426 nan 8.380 nan 0.000 0.542 409 V N 3.992 123.889 119.914 -0.028 0.000 2.405 409 V HA 0.336 4.458 4.120 0.003 0.000 0.253 409 V C -2.062 173.889 176.094 -0.238 0.000 0.963 409 V CA -0.907 61.376 62.300 -0.029 0.000 1.003 409 V CB 1.226 33.099 31.823 0.083 0.000 1.251 409 V HN 0.402 nan 8.190 nan 0.000 0.520 410 P HA 0.280 nan 4.420 nan 0.000 0.276 410 P C -0.592 176.421 177.300 -0.478 0.000 1.264 410 P CA 0.282 63.143 63.100 -0.398 0.000 0.769 410 P CB 1.266 32.750 31.700 -0.360 0.000 0.840 411 L N 4.093 125.233 121.223 -0.137 0.000 2.334 411 L HA 0.680 5.022 4.340 0.003 0.000 0.273 411 L C 0.472 177.436 176.870 0.156 0.000 1.013 411 L CA -1.198 53.703 54.840 0.101 0.000 0.816 411 L CB 2.165 44.444 42.059 0.367 0.000 1.278 411 L HN 0.197 nan 8.230 nan 0.000 0.431 412 V N -1.120 118.944 119.914 0.250 0.000 2.962 412 V HA 0.784 4.906 4.120 0.003 0.000 0.313 412 V C -1.649 174.658 176.094 0.356 0.000 1.099 412 V CA -0.674 61.641 62.300 0.026 0.000 0.971 412 V CB 1.725 33.504 31.823 -0.074 0.000 1.028 412 V HN 0.943 nan 8.190 nan 0.000 0.430 413 W N 1.518 122.876 121.300 0.097 0.000 3.363 413 W HA 0.873 5.535 4.660 0.003 0.000 0.306 413 W C -3.018 173.535 176.519 0.057 0.000 1.253 413 W CA -1.639 55.772 57.345 0.109 0.000 1.195 413 W CB -0.232 29.310 29.460 0.136 0.000 1.366 413 W HN 0.585 nan 8.180 nan 0.000 0.551 414 P HA 0.000 nan 4.420 nan 0.000 0.216 414 P CA 0.000 63.182 63.100 0.136 0.000 0.800 414 P CB 0.000 31.790 31.700 0.150 0.000 0.726