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 3k56_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLSXXX XXXXXXXMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 2.709 123.895 121.223 -0.061 0.000 2.280 2 L HA 0.818 5.157 4.340 -0.001 0.000 0.287 2 L C -1.013 175.817 176.870 -0.066 0.000 1.023 2 L CA 0.594 55.397 54.840 -0.062 0.000 0.819 2 L CB 1.801 43.830 42.059 -0.049 0.000 1.212 2 L HN 0.216 nan 8.230 nan 0.000 0.420 3 T N 6.038 120.545 114.554 -0.078 0.000 2.888 3 T HA 0.637 4.986 4.350 -0.001 0.000 0.284 3 T C -0.294 174.374 174.700 -0.054 0.000 1.017 3 T CA -0.296 61.763 62.100 -0.068 0.000 1.022 3 T CB 1.349 70.161 68.868 -0.095 0.000 1.013 3 T HN 0.438 nan 8.240 nan 0.000 0.465 4 I N 2.945 123.488 120.570 -0.047 0.000 2.410 4 I HA 0.405 4.574 4.170 -0.001 0.000 0.286 4 I C -0.867 175.209 176.117 -0.067 0.000 1.009 4 I CA -0.699 60.567 61.300 -0.058 0.000 1.111 4 I CB 1.651 39.604 38.000 -0.077 0.000 1.262 4 I HN 0.279 nan 8.210 nan 0.000 0.443 5 L N 7.167 128.360 121.223 -0.050 0.000 2.305 5 L HA 0.467 4.806 4.340 -0.001 0.000 0.284 5 L C -0.370 176.461 176.870 -0.065 0.000 1.013 5 L CA -0.549 54.270 54.840 -0.035 0.000 0.819 5 L CB 1.593 43.663 42.059 0.017 0.000 1.227 5 L HN 0.603 nan 8.230 nan 0.000 0.417 6 K N 5.223 125.542 120.400 -0.136 0.000 2.130 6 K HA 0.569 4.888 4.320 -0.001 0.000 0.268 6 K C -1.398 175.185 176.600 -0.028 0.000 0.983 6 K CA -0.615 55.611 56.287 -0.101 0.000 0.893 6 K CB 1.218 33.597 32.500 -0.201 0.000 1.066 6 K HN 0.571 nan 8.250 nan 0.000 0.450 7 L N 3.226 124.470 121.223 0.034 0.000 2.316 7 L HA 0.351 4.690 4.340 -0.001 0.000 0.280 7 L C 0.586 177.511 176.870 0.091 0.000 1.006 7 L CA -1.046 53.818 54.840 0.041 0.000 0.836 7 L CB 1.745 43.823 42.059 0.033 0.000 1.221 7 L HN 0.775 nan 8.230 nan 0.000 0.418 8 G N 1.579 110.421 108.800 0.070 0.000 2.265 8 G HA2 0.167 4.126 3.960 -0.001 0.000 0.240 8 G HA3 0.167 4.126 3.960 -0.001 0.000 0.240 8 G C 1.082 176.071 174.900 0.148 0.000 1.270 8 G CA 0.249 45.413 45.100 0.106 0.000 0.901 8 G HN 0.895 nan 8.290 nan 0.000 0.507 9 G N 1.307 110.235 108.800 0.214 0.000 2.462 9 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 9 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 9 G C 2.054 177.069 174.900 0.191 0.000 1.121 9 G CA 1.380 46.657 45.100 0.294 0.000 0.758 9 G HN 0.744 nan 8.290 nan 0.000 0.559 10 S N 0.612 116.384 115.700 0.121 0.000 2.383 10 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 10 S C 2.274 176.907 174.600 0.055 0.000 1.030 10 S CA 1.367 59.606 58.200 0.066 0.000 1.002 10 S CB -0.310 62.917 63.200 0.045 0.000 0.829 10 S HN 0.604 nan 8.310 nan 0.000 0.467 11 I N -2.145 118.461 120.570 0.060 0.000 3.684 11 I HA 0.271 4.440 4.170 -0.001 0.000 0.304 11 I C 1.148 177.295 176.117 0.050 0.000 1.278 11 I CA 0.550 61.876 61.300 0.044 0.000 1.272 11 I CB -0.085 37.931 38.000 0.027 0.000 1.029 11 I HN 0.183 nan 8.210 nan 0.000 0.458 12 L N -0.379 120.897 121.223 0.089 0.000 2.731 12 L HA 0.354 4.693 4.340 -0.001 0.000 0.240 12 L C 0.763 177.706 176.870 0.121 0.000 1.120 12 L CA 0.060 54.956 54.840 0.093 0.000 0.913 12 L CB 0.473 42.615 42.059 0.138 0.000 1.213 12 L HN 0.252 nan 8.230 nan 0.000 0.515 13 S N -0.936 114.825 115.700 0.102 0.000 2.638 13 S HA 0.375 4.845 4.470 -0.001 0.000 0.274 13 S C -2.031 172.571 174.600 0.004 0.000 1.157 13 S CA -0.610 57.620 58.200 0.049 0.000 0.826 13 S CB 2.073 65.296 63.200 0.038 0.000 1.139 13 S HN 0.108 nan 8.310 nan 0.000 0.474 14 D N 1.201 121.579 120.400 -0.038 0.000 2.425 14 D HA 0.339 4.978 4.640 -0.001 0.000 0.240 14 D C 0.657 176.912 176.300 -0.075 0.000 1.080 14 D CA -0.565 53.411 54.000 -0.040 0.000 0.836 14 D CB 1.402 42.182 40.800 -0.034 0.000 1.125 14 D HN 0.641 nan 8.370 nan 0.000 0.525 15 K N 2.439 122.800 120.400 -0.065 0.000 2.439 15 K HA 0.003 4.322 4.320 -0.001 0.000 0.197 15 K C 0.526 177.057 176.600 -0.115 0.000 1.041 15 K CA 0.581 56.814 56.287 -0.091 0.000 0.970 15 K CB 0.154 32.602 32.500 -0.085 0.000 0.773 15 K HN 0.154 nan 8.250 nan 0.000 0.479 16 N N 0.967 119.608 118.700 -0.098 0.000 2.299 16 N HA 0.022 4.761 4.740 -0.001 0.000 0.187 16 N C -0.417 175.025 175.510 -0.112 0.000 1.099 16 N CA 0.239 53.229 53.050 -0.099 0.000 0.867 16 N CB 0.848 39.293 38.487 -0.071 0.000 0.974 16 N HN -0.026 nan 8.380 nan 0.000 0.477 17 V N 3.708 123.548 119.914 -0.123 0.000 2.257 17 V HA 0.268 4.388 4.120 -0.001 0.000 0.269 17 V C -2.317 173.631 176.094 -0.244 0.000 1.040 17 V CA -1.854 60.364 62.300 -0.136 0.000 0.813 17 V CB 1.144 32.921 31.823 -0.077 0.000 1.065 17 V HN -0.143 nan 8.190 nan 0.000 0.457 18 P HA 0.006 nan 4.420 nan 0.000 0.258 18 P C -0.301 176.510 177.300 -0.815 0.000 1.172 18 P CA 0.725 63.418 63.100 -0.678 0.000 0.762 18 P CB -0.097 31.241 31.700 -0.603 0.000 0.764 19 Y N -0.369 119.516 120.300 -0.691 0.000 4.879 19 Y HA -0.259 4.290 4.550 -0.002 0.000 0.247 19 Y C 0.998 176.628 175.900 -0.450 0.000 0.985 19 Y CA 0.835 58.375 58.100 -0.933 0.000 2.000 19 Y CB -2.934 35.208 38.460 -0.529 0.000 1.519 19 Y HN 0.407 nan 8.280 nan 0.000 0.613 20 S N 0.633 116.196 115.700 -0.228 0.000 2.652 20 S HA 0.800 5.269 4.470 -0.001 0.000 0.270 20 S C -0.102 174.496 174.600 -0.003 0.000 1.243 20 S CA -0.669 57.505 58.200 -0.044 0.000 0.999 20 S CB 2.152 65.320 63.200 -0.054 0.000 0.973 20 S HN 0.195 nan 8.310 nan 0.000 0.544 21 I N 0.896 121.424 120.570 -0.070 0.000 2.582 21 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 21 I C -0.311 175.583 176.117 -0.372 0.000 1.066 21 I CA -0.650 60.474 61.300 -0.294 0.000 1.053 21 I CB 2.290 39.748 38.000 -0.902 0.000 1.241 21 I HN 0.804 nan 8.210 nan 0.000 0.421 22 K N 4.736 124.994 120.400 -0.237 0.000 2.184 22 K HA 0.142 4.461 4.320 -0.001 0.000 0.259 22 K C 0.214 176.774 176.600 -0.066 0.000 1.119 22 K CA -0.114 56.117 56.287 -0.093 0.000 0.991 22 K CB 0.560 33.055 32.500 -0.010 0.000 1.522 22 K HN 0.514 nan 8.250 nan 0.000 0.405 23 W N 1.332 122.680 121.300 0.080 0.000 2.379 23 W HA -0.146 4.515 4.660 0.002 0.000 0.307 23 W C 1.532 178.086 176.519 0.059 0.000 1.200 23 W CA 0.565 57.952 57.345 0.071 0.000 1.297 23 W CB -0.015 29.487 29.460 0.069 0.000 1.140 23 W HN 0.518 nan 8.180 nan 0.000 0.507 24 D N -0.297 120.278 120.400 0.291 0.000 2.104 24 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 24 D C 1.669 178.044 176.300 0.125 0.000 0.994 24 D CA 1.415 55.523 54.000 0.180 0.000 0.830 24 D CB -0.911 39.969 40.800 0.134 0.000 0.959 24 D HN 0.302 nan 8.370 nan 0.000 0.452 25 N N -0.104 118.656 118.700 0.100 0.000 2.084 25 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 25 N C 1.888 177.420 175.510 0.036 0.000 1.030 25 N CA 0.331 53.416 53.050 0.058 0.000 0.849 25 N CB -0.026 38.489 38.487 0.046 0.000 1.012 25 N HN -0.003 nan 8.380 nan 0.000 0.423 26 L N 2.103 123.346 121.223 0.034 0.000 2.079 26 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 26 L C 1.824 178.706 176.870 0.020 0.000 1.081 26 L CA 1.733 56.574 54.840 0.002 0.000 0.752 26 L CB -0.492 41.552 42.059 -0.024 0.000 0.896 26 L HN 0.182 nan 8.230 nan 0.000 0.433 27 E N -0.751 119.502 120.200 0.089 0.000 2.076 27 E HA -0.213 4.136 4.350 -0.001 0.000 0.190 27 E C 2.259 178.813 176.600 -0.077 0.000 0.979 27 E CA 0.789 57.236 56.400 0.078 0.000 0.807 27 E CB -0.262 29.572 29.700 0.223 0.000 0.761 27 E HN 0.489 nan 8.360 nan 0.000 0.454 28 R N 1.166 121.661 120.500 -0.009 0.000 2.103 28 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 28 R C 2.286 178.531 176.300 -0.091 0.000 1.142 28 R CA 1.316 57.395 56.100 -0.035 0.000 0.960 28 R CB -0.230 30.079 30.300 0.015 0.000 0.858 28 R HN 0.133 nan 8.270 nan 0.000 0.439 29 I N 0.413 120.940 120.570 -0.072 0.000 2.286 29 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 29 I C 2.540 178.579 176.117 -0.130 0.000 1.104 29 I CA 1.105 62.369 61.300 -0.060 0.000 1.397 29 I CB -0.282 37.703 38.000 -0.026 0.000 1.072 29 I HN 0.285 nan 8.210 nan 0.000 0.417 30 A N 0.400 123.078 122.820 -0.235 0.000 1.933 30 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 30 A C 2.397 179.684 177.584 -0.496 0.000 1.175 30 A CA 1.757 53.594 52.037 -0.332 0.000 0.628 30 A CB -0.618 18.154 19.000 -0.380 0.000 0.814 30 A HN 0.450 nan 8.150 nan 0.000 0.444 31 M N -0.298 118.896 119.600 -0.676 0.000 2.099 31 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 31 M C 1.918 178.139 176.300 -0.132 0.000 1.067 31 M CA 2.133 57.141 55.300 -0.486 0.000 1.124 31 M CB -0.334 32.078 32.600 -0.313 0.000 1.353 31 M HN 0.546 nan 8.290 nan 0.000 0.410 32 E N 0.401 120.559 120.200 -0.070 0.000 2.160 32 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 32 E C 1.924 178.604 176.600 0.134 0.000 0.991 32 E CA 1.566 58.004 56.400 0.064 0.000 0.810 32 E CB -0.338 29.424 29.700 0.104 0.000 0.742 32 E HN 0.619 nan 8.360 nan 0.000 0.466 33 I N 1.090 121.688 120.570 0.047 0.000 2.252 33 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 33 I C 2.495 178.671 176.117 0.099 0.000 1.102 33 I CA 0.843 62.183 61.300 0.067 0.000 1.385 33 I CB -0.179 37.834 38.000 0.023 0.000 1.064 33 I HN -0.003 nan 8.210 nan 0.000 0.414 34 K N 1.799 122.245 120.400 0.077 0.000 2.002 34 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 34 K C 1.769 178.467 176.600 0.163 0.000 1.048 34 K CA 1.758 58.118 56.287 0.121 0.000 0.930 34 K CB -0.487 32.103 32.500 0.150 0.000 0.714 34 K HN 0.160 nan 8.250 nan 0.000 0.438 35 N N 0.748 119.545 118.700 0.162 0.000 2.091 35 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 35 N C 1.649 177.410 175.510 0.419 0.000 1.021 35 N CA 1.744 54.923 53.050 0.214 0.000 0.862 35 N CB -0.691 37.818 38.487 0.036 0.000 1.018 35 N HN 0.382 nan 8.380 nan 0.000 0.429 36 A N 1.370 124.447 122.820 0.428 0.000 1.845 36 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 36 A C 2.454 180.233 177.584 0.325 0.000 1.195 36 A CA 1.091 53.322 52.037 0.322 0.000 0.616 36 A CB -0.940 18.132 19.000 0.121 0.000 0.832 36 A HN 0.228 nan 8.150 nan 0.000 0.443 37 L N -0.423 120.930 121.223 0.217 0.000 2.043 37 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 37 L C 2.252 179.261 176.870 0.231 0.000 1.075 37 L CA 1.620 56.575 54.840 0.192 0.000 0.752 37 L CB -0.761 41.371 42.059 0.120 0.000 0.891 37 L HN 0.351 nan 8.230 nan 0.000 0.432 38 D N -0.867 119.663 120.400 0.217 0.000 2.084 38 D HA -0.253 4.387 4.640 -0.001 0.000 0.194 38 D C 1.873 178.293 176.300 0.201 0.000 0.990 38 D CA 1.406 55.514 54.000 0.180 0.000 0.826 38 D CB -0.399 40.492 40.800 0.152 0.000 0.971 38 D HN 0.310 nan 8.370 nan 0.000 0.453 39 Y N 0.563 120.954 120.300 0.153 0.000 2.030 39 Y HA -0.403 4.146 4.550 -0.002 0.000 0.272 39 Y C 2.299 178.168 175.900 -0.053 0.000 1.185 39 Y CA 1.942 60.077 58.100 0.058 0.000 1.120 39 Y CB -0.669 37.837 38.460 0.077 0.000 0.955 39 Y HN 0.024 nan 8.280 nan 0.000 0.495 40 Y N 0.204 120.624 120.300 0.200 0.000 2.333 40 Y HA -0.245 4.304 4.550 -0.002 0.000 0.290 40 Y C 2.495 178.390 175.900 -0.009 0.000 1.144 40 Y CA 1.804 59.949 58.100 0.074 0.000 1.228 40 Y CB -0.535 37.987 38.460 0.103 0.000 0.985 40 Y HN 0.134 nan 8.280 nan 0.000 0.542 41 K N 0.895 121.372 120.400 0.129 0.000 2.020 41 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 41 K C 1.654 178.246 176.600 -0.013 0.000 1.050 41 K CA 2.062 58.386 56.287 0.062 0.000 0.929 41 K CB -0.318 32.219 32.500 0.062 0.000 0.714 41 K HN 0.279 nan 8.250 nan 0.000 0.443 42 N N 0.730 119.382 118.700 -0.080 0.000 2.025 42 N HA -0.178 4.561 4.740 -0.001 0.000 0.194 42 N C 1.303 176.718 175.510 -0.160 0.000 1.044 42 N CA 1.252 54.222 53.050 -0.133 0.000 0.851 42 N CB -0.701 37.670 38.487 -0.194 0.000 1.036 42 N HN 0.298 nan 8.380 nan 0.000 0.422 43 Q N 1.278 120.921 119.800 -0.262 0.000 2.671 43 Q HA -0.130 4.210 4.340 -0.001 0.000 0.220 43 Q C -0.087 175.866 176.000 -0.079 0.000 0.968 43 Q CA 0.215 55.894 55.803 -0.207 0.000 0.958 43 Q CB -1.616 26.950 28.738 -0.287 0.000 0.991 43 Q HN 0.454 nan 8.270 nan 0.000 0.589 44 N N 0.765 119.436 118.700 -0.049 0.000 2.693 44 N HA -0.232 4.507 4.740 -0.001 0.000 0.250 44 N C -0.986 174.541 175.510 0.029 0.000 1.033 44 N CA 0.856 53.903 53.050 -0.005 0.000 0.747 44 N CB -0.608 37.872 38.487 -0.011 0.000 0.964 44 N HN 0.265 nan 8.380 nan 0.000 0.540 45 K N 0.546 120.990 120.400 0.073 0.000 2.235 45 K HA 0.225 4.544 4.320 -0.001 0.000 0.266 45 K C -0.568 176.117 176.600 0.141 0.000 0.980 45 K CA -0.811 55.557 56.287 0.134 0.000 0.849 45 K CB 0.849 33.489 32.500 0.233 0.000 1.098 45 K HN 0.211 nan 8.250 nan 0.000 0.445 46 E N 4.830 125.078 120.200 0.079 0.000 2.220 46 E HA 0.061 4.410 4.350 -0.001 0.000 0.272 46 E C -1.078 175.529 176.600 0.011 0.000 1.099 46 E CA 0.003 56.429 56.400 0.042 0.000 0.907 46 E CB 0.187 29.901 29.700 0.023 0.000 1.022 46 E HN 0.532 nan 8.360 nan 0.000 0.428 47 I N 4.093 124.652 120.570 -0.018 0.000 2.382 47 I HA 0.355 4.525 4.170 -0.001 0.000 0.285 47 I C -0.863 175.212 176.117 -0.070 0.000 1.007 47 I CA -0.757 60.478 61.300 -0.109 0.000 1.142 47 I CB 0.660 38.491 38.000 -0.282 0.000 1.289 47 I HN 0.346 nan 8.210 nan 0.000 0.453 48 K N 7.072 127.435 120.400 -0.062 0.000 2.218 48 K HA 0.560 4.879 4.320 -0.001 0.000 0.276 48 K C -1.152 175.415 176.600 -0.055 0.000 1.022 48 K CA -0.654 55.608 56.287 -0.043 0.000 0.946 48 K CB 1.735 34.215 32.500 -0.034 0.000 1.000 48 K HN 0.520 nan 8.250 nan 0.000 0.468 49 L N 3.714 124.915 121.223 -0.036 0.000 2.505 49 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 49 L C -1.606 175.255 176.870 -0.015 0.000 0.954 49 L CA -0.323 54.496 54.840 -0.036 0.000 0.852 49 L CB 1.388 43.426 42.059 -0.035 0.000 1.282 49 L HN 0.600 nan 8.230 nan 0.000 0.403 50 I N 5.377 125.937 120.570 -0.017 0.000 2.493 50 I HA 0.479 4.648 4.170 -0.001 0.000 0.298 50 I C -0.800 175.317 176.117 0.001 0.000 0.998 50 I CA -0.708 60.592 61.300 -0.001 0.000 1.137 50 I CB 1.860 39.856 38.000 -0.006 0.000 1.310 50 I HN 0.481 nan 8.210 nan 0.000 0.445 51 L N 6.134 127.370 121.223 0.022 0.000 2.346 51 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 51 L C -0.801 176.095 176.870 0.043 0.000 1.007 51 L CA -0.941 53.915 54.840 0.028 0.000 0.818 51 L CB 2.075 44.159 42.059 0.041 0.000 1.284 51 L HN 0.254 nan 8.230 nan 0.000 0.424 52 V N 0.680 120.612 119.914 0.029 0.000 2.823 52 V HA 0.573 4.692 4.120 -0.001 0.000 0.312 52 V C -0.952 175.193 176.094 0.084 0.000 1.072 52 V CA -0.721 61.593 62.300 0.024 0.000 0.937 52 V CB 1.846 33.663 31.823 -0.011 0.000 1.013 52 V HN 0.963 nan 8.190 nan 0.000 0.430 53 H N 0.672 119.769 119.070 0.046 0.000 2.980 53 H HA 0.875 5.431 4.556 -0.001 0.000 0.367 53 H C -0.066 175.347 175.328 0.141 0.000 1.206 53 H CA -0.184 55.895 56.048 0.051 0.000 1.126 53 H CB 1.688 31.409 29.762 -0.068 0.000 1.838 53 H HN 0.808 nan 8.280 nan 0.000 0.552 54 G N -0.660 108.333 108.800 0.321 0.000 2.543 54 G HA2 0.394 4.354 3.960 -0.001 0.000 0.267 54 G HA3 0.394 4.354 3.960 -0.001 0.000 0.267 54 G C 0.812 175.977 174.900 0.443 0.000 1.406 54 G CA -0.724 44.546 45.100 0.284 0.000 1.048 54 G HN 0.910 nan 8.290 nan 0.000 0.548 55 G N -1.068 107.867 108.800 0.225 0.000 2.551 55 G HA2 0.353 4.312 3.960 -0.001 0.000 0.216 55 G HA3 0.353 4.312 3.960 -0.001 0.000 0.216 55 G C 1.393 176.299 174.900 0.011 0.000 1.137 55 G CA 1.069 46.220 45.100 0.085 0.000 0.798 55 G HN 1.557 nan 8.290 nan 0.000 0.536 56 G N 0.768 109.675 108.800 0.178 0.000 2.648 56 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.357 56 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.357 56 G C 1.489 176.357 174.900 -0.053 0.000 1.342 56 G CA 1.480 46.626 45.100 0.077 0.000 0.978 56 G HN 1.277 nan 8.290 nan 0.000 0.532 57 A N -1.131 121.531 122.820 -0.263 0.000 2.252 57 A HA 0.585 4.904 4.320 -0.001 0.000 0.207 57 A C 1.749 178.964 177.584 -0.616 0.000 1.194 57 A CA 1.622 53.435 52.037 -0.373 0.000 0.809 57 A CB -0.228 18.532 19.000 -0.400 0.000 0.814 57 A HN 0.519 nan 8.150 nan 0.000 0.482 58 F N -1.622 118.026 119.950 -0.503 0.000 2.532 58 F HA 0.236 4.761 4.527 -0.002 0.000 0.278 58 F C 2.461 178.109 175.800 -0.253 0.000 0.975 58 F CA 0.723 58.499 58.000 -0.373 0.000 1.292 58 F CB -0.619 38.112 39.000 -0.449 0.000 1.112 58 F HN 0.240 nan 8.300 nan 0.000 0.703 59 G N 0.295 109.047 108.800 -0.080 0.000 2.552 59 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 59 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 59 G C 1.486 176.277 174.900 -0.182 0.000 1.240 59 G CA 1.316 46.320 45.100 -0.159 0.000 0.796 59 G HN 0.329 nan 8.290 nan 0.000 0.568 60 H N 1.730 120.771 119.070 -0.047 0.000 2.267 60 H HA -0.106 4.450 4.556 -0.002 0.000 0.291 60 H C 0.448 175.716 175.328 -0.099 0.000 1.094 60 H CA 2.044 58.054 56.048 -0.063 0.000 1.227 60 H CB -1.805 27.912 29.762 -0.075 0.000 1.351 60 H HN 0.281 nan 8.280 nan 0.000 0.483 61 P HA -0.097 nan 4.420 nan 0.000 0.218 61 P C 1.922 179.182 177.300 -0.068 0.000 1.148 61 P CA 0.845 63.860 63.100 -0.141 0.000 0.822 61 P CB 0.006 31.490 31.700 -0.361 0.000 0.784 62 V N -0.330 119.564 119.914 -0.032 0.000 2.488 62 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 62 V C 2.428 178.609 176.094 0.145 0.000 1.046 62 V CA 1.735 64.077 62.300 0.070 0.000 1.053 62 V CB -1.631 30.245 31.823 0.089 0.000 0.679 62 V HN 0.076 nan 8.190 nan 0.000 0.458 63 A N -0.033 122.846 122.820 0.099 0.000 1.873 63 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 63 A C 2.286 179.976 177.584 0.176 0.000 1.193 63 A CA 2.091 54.235 52.037 0.179 0.000 0.629 63 A CB -0.593 18.490 19.000 0.139 0.000 0.826 63 A HN 0.398 nan 8.150 nan 0.000 0.447 64 K N -0.119 120.325 120.400 0.073 0.000 2.090 64 K HA -0.263 4.056 4.320 -0.001 0.000 0.218 64 K C 1.817 178.392 176.600 -0.041 0.000 1.055 64 K CA 2.248 58.535 56.287 0.002 0.000 0.941 64 K CB -0.438 32.045 32.500 -0.029 0.000 0.722 64 K HN 0.592 nan 8.250 nan 0.000 0.458 65 K N -0.664 119.692 120.400 -0.074 0.000 2.442 65 K HA -0.168 4.151 4.320 -0.001 0.000 0.199 65 K C 1.098 177.394 176.600 -0.507 0.000 1.044 65 K CA 1.272 57.379 56.287 -0.301 0.000 0.941 65 K CB -0.087 32.153 32.500 -0.433 0.000 0.759 65 K HN 0.338 nan 8.250 nan 0.000 0.472 66 Y N -0.392 119.929 120.300 0.035 0.000 2.626 66 Y HA 0.267 4.816 4.550 -0.002 0.000 0.248 66 Y C 0.025 175.945 175.900 0.033 0.000 1.147 66 Y CA -0.472 57.675 58.100 0.079 0.000 1.219 66 Y CB 0.718 39.268 38.460 0.151 0.000 1.279 66 Y HN -0.165 nan 8.280 nan 0.000 0.541 67 L N 1.831 123.051 121.223 -0.005 0.000 2.287 67 L HA 0.446 4.785 4.340 -0.001 0.000 0.287 67 L C -0.367 176.424 176.870 -0.131 0.000 1.022 67 L CA -0.740 53.986 54.840 -0.191 0.000 0.814 67 L CB 1.234 43.150 42.059 -0.238 0.000 1.217 67 L HN -0.144 nan 8.230 nan 0.000 0.420 68 K N 4.039 124.364 120.400 -0.126 0.000 2.221 68 K HA 0.464 4.784 4.320 -0.001 0.000 0.258 68 K C -0.794 175.747 176.600 -0.097 0.000 0.944 68 K CA -0.469 55.766 56.287 -0.087 0.000 0.823 68 K CB 1.162 33.634 32.500 -0.048 0.000 1.113 68 K HN 0.282 nan 8.250 nan 0.000 0.431 69 I N 3.822 124.344 120.570 -0.080 0.000 2.379 69 I HA 0.099 4.268 4.170 -0.001 0.000 0.290 69 I C -0.150 175.937 176.117 -0.050 0.000 1.063 69 I CA 0.019 61.277 61.300 -0.070 0.000 1.351 69 I CB 0.695 38.656 38.000 -0.064 0.000 1.410 69 I HN 0.712 nan 8.210 nan 0.000 0.505 70 E N 4.877 125.050 120.200 -0.045 0.000 2.546 70 E HA 0.212 4.561 4.350 -0.001 0.000 0.227 70 E C 0.521 177.106 176.600 -0.026 0.000 1.009 70 E CA -0.346 56.037 56.400 -0.029 0.000 0.813 70 E CB 0.294 29.983 29.700 -0.020 0.000 1.269 70 E HN 0.489 nan 8.360 nan 0.000 0.432 71 D N 2.089 122.474 120.400 -0.025 0.000 2.680 71 D HA -0.247 4.392 4.640 -0.001 0.000 0.198 71 D C 0.848 177.129 176.300 -0.032 0.000 1.059 71 D CA 1.972 55.955 54.000 -0.029 0.000 0.948 71 D CB 0.140 40.925 40.800 -0.025 0.000 0.871 71 D HN 0.533 nan 8.370 nan 0.000 0.466 72 G N -1.182 107.599 108.800 -0.031 0.000 2.642 72 G HA2 0.494 4.453 3.960 -0.001 0.000 0.291 72 G HA3 0.494 4.453 3.960 -0.001 0.000 0.291 72 G C -0.802 174.072 174.900 -0.044 0.000 1.345 72 G CA -0.832 44.246 45.100 -0.037 0.000 1.043 72 G HN 0.016 nan 8.290 nan 0.000 0.528 73 K N 0.008 120.377 120.400 -0.052 0.000 6.527 73 K HA -0.142 4.178 4.320 -0.001 0.000 0.707 73 K C 0.480 177.031 176.600 -0.082 0.000 2.023 73 K CA 0.708 56.959 56.287 -0.061 0.000 1.629 73 K CB -0.538 31.937 32.500 -0.042 0.000 1.835 73 K HN 0.905 nan 8.250 nan 0.000 0.314 74 K N 2.650 122.979 120.400 -0.119 0.000 2.547 74 K HA -0.109 4.210 4.320 -0.001 0.000 0.275 74 K C -0.144 176.336 176.600 -0.200 0.000 1.001 74 K CA 0.370 56.542 56.287 -0.191 0.000 1.111 74 K CB 0.252 32.597 32.500 -0.257 0.000 0.832 74 K HN 0.254 nan 8.250 nan 0.000 0.485 75 I N 3.820 124.264 120.570 -0.209 0.000 2.436 75 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 75 I C -0.463 175.562 176.117 -0.154 0.000 1.010 75 I CA -1.600 59.627 61.300 -0.122 0.000 1.098 75 I CB 0.888 38.873 38.000 -0.024 0.000 1.266 75 I HN 0.480 nan 8.210 nan 0.000 0.434 76 F N 6.747 126.755 119.950 0.097 0.000 2.438 76 F HA 0.397 4.924 4.527 -0.002 0.000 0.356 76 F C 0.403 176.266 175.800 0.106 0.000 1.099 76 F CA -0.188 57.872 58.000 0.100 0.000 1.185 76 F CB 0.897 39.964 39.000 0.112 0.000 1.115 76 F HN 0.288 nan 8.300 nan 0.000 0.526 77 I N 3.825 124.579 120.570 0.307 0.000 2.740 77 I HA 0.431 4.600 4.170 -0.001 0.000 0.303 77 I C -0.291 175.991 176.117 0.275 0.000 1.044 77 I CA -0.833 60.605 61.300 0.230 0.000 1.064 77 I CB 1.426 39.513 38.000 0.145 0.000 1.249 77 I HN 0.613 nan 8.210 nan 0.000 0.433 78 N N 5.511 124.330 118.700 0.199 0.000 2.721 78 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 78 N C 0.427 176.011 175.510 0.124 0.000 1.072 78 N CA 0.755 53.922 53.050 0.195 0.000 0.710 78 N CB -0.784 37.861 38.487 0.263 0.000 0.993 78 N HN 0.592 nan 8.380 nan 0.000 0.547 79 M N -0.140 119.463 119.600 0.004 0.000 2.700 79 M HA -0.020 4.459 4.480 -0.001 0.000 0.249 79 M C 1.574 177.827 176.300 -0.078 0.000 1.082 79 M CA 0.824 56.007 55.300 -0.196 0.000 1.077 79 M CB -0.421 31.848 32.600 -0.552 0.000 1.477 79 M HN 0.231 nan 8.290 nan 0.000 0.529 80 E N -0.090 120.117 120.200 0.012 0.000 2.268 80 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 80 E C 1.708 178.341 176.600 0.055 0.000 0.995 80 E CA 0.676 57.097 56.400 0.035 0.000 0.836 80 E CB 0.216 29.946 29.700 0.049 0.000 0.763 80 E HN 0.381 nan 8.360 nan 0.000 0.491 81 K N -0.379 120.050 120.400 0.048 0.000 2.329 81 K HA 0.080 4.399 4.320 -0.001 0.000 0.198 81 K C 2.043 178.573 176.600 -0.118 0.000 1.085 81 K CA 0.648 56.982 56.287 0.079 0.000 0.961 81 K CB 0.130 32.739 32.500 0.181 0.000 0.971 81 K HN 0.121 nan 8.250 nan 0.000 0.502 82 G N 0.344 108.839 108.800 -0.508 0.000 2.422 82 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 82 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 82 G C 1.465 176.028 174.900 -0.562 0.000 1.140 82 G CA 0.241 44.579 45.100 -1.270 0.000 0.775 82 G HN 0.201 nan 8.290 nan 0.000 0.545 83 F N -0.006 119.705 119.950 -0.398 0.000 2.084 83 F HA 0.051 4.578 4.527 -0.001 0.000 0.296 83 F C 2.395 178.164 175.800 -0.051 0.000 1.111 83 F CA 1.450 59.295 58.000 -0.258 0.000 1.224 83 F CB -0.207 38.688 39.000 -0.175 0.000 0.991 83 F HN 0.261 nan 8.300 nan 0.000 0.471 84 W N 1.640 122.997 121.300 0.095 0.000 2.315 84 W HA -0.277 4.383 4.660 -0.001 0.000 0.323 84 W C 2.048 178.544 176.519 -0.039 0.000 1.233 84 W CA 2.083 59.456 57.345 0.048 0.000 1.267 84 W CB -0.496 28.996 29.460 0.053 0.000 1.160 84 W HN 0.116 nan 8.180 nan 0.000 0.474 85 E N 0.252 120.320 120.200 -0.219 0.000 2.160 85 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 85 E C 2.046 178.443 176.600 -0.338 0.000 0.991 85 E CA 1.775 57.960 56.400 -0.357 0.000 0.810 85 E CB -0.365 29.277 29.700 -0.097 0.000 0.742 85 E HN 0.436 nan 8.360 nan 0.000 0.466 86 I N 0.701 121.084 120.570 -0.311 0.000 2.333 86 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 86 I C 2.548 178.491 176.117 -0.291 0.000 1.106 86 I CA 0.781 61.923 61.300 -0.263 0.000 1.411 86 I CB -0.274 37.550 38.000 -0.294 0.000 1.082 86 I HN 0.105 nan 8.210 nan 0.000 0.420 87 Q N 0.648 120.238 119.800 -0.349 0.000 2.029 87 Q HA -0.311 4.028 4.340 -0.001 0.000 0.209 87 Q C 2.373 178.159 176.000 -0.357 0.000 0.999 87 Q CA 2.086 57.740 55.803 -0.247 0.000 0.857 87 Q CB -0.304 28.428 28.738 -0.010 0.000 0.926 87 Q HN 0.385 nan 8.270 nan 0.000 0.415 88 R N 0.031 120.068 120.500 -0.772 0.000 2.096 88 R HA -0.212 4.127 4.340 -0.001 0.000 0.240 88 R C 2.192 178.293 176.300 -0.332 0.000 1.139 88 R CA 1.525 57.149 56.100 -0.792 0.000 0.952 88 R CB -0.333 29.236 30.300 -1.219 0.000 0.854 88 R HN 0.281 nan 8.270 nan 0.000 0.436 89 A N 0.708 123.401 122.820 -0.211 0.000 1.883 89 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 89 A C 2.166 179.758 177.584 0.014 0.000 1.186 89 A CA 1.624 53.678 52.037 0.028 0.000 0.624 89 A CB -0.408 18.662 19.000 0.117 0.000 0.822 89 A HN 0.301 nan 8.150 nan 0.000 0.444 90 M N -0.709 118.857 119.600 -0.057 0.000 2.213 90 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 90 M C 2.116 178.268 176.300 -0.247 0.000 1.062 90 M CA 1.365 56.607 55.300 -0.097 0.000 1.105 90 M CB -1.216 31.346 32.600 -0.064 0.000 1.385 90 M HN 0.412 nan 8.290 nan 0.000 0.417 91 R N -0.745 119.644 120.500 -0.184 0.000 2.096 91 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 91 R C 2.459 178.676 176.300 -0.138 0.000 1.127 91 R CA 0.923 56.938 56.100 -0.141 0.000 0.968 91 R CB -0.181 30.088 30.300 -0.052 0.000 0.861 91 R HN 0.264 nan 8.270 nan 0.000 0.440 92 R N -0.173 120.241 120.500 -0.144 0.000 2.083 92 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 92 R C 2.097 178.217 176.300 -0.300 0.000 1.137 92 R CA 1.410 57.408 56.100 -0.169 0.000 0.951 92 R CB -0.509 29.719 30.300 -0.120 0.000 0.851 92 R HN 0.181 nan 8.270 nan 0.000 0.434 93 F N 2.005 121.531 119.950 -0.706 0.000 2.113 93 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 93 F C 2.127 177.643 175.800 -0.474 0.000 1.103 93 F CA 1.572 59.083 58.000 -0.815 0.000 1.248 93 F CB -0.849 37.731 39.000 -0.699 0.000 0.999 93 F HN 0.031 nan 8.300 nan 0.000 0.475 94 N N 0.517 119.029 118.700 -0.314 0.000 2.149 94 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 94 N C 1.691 177.075 175.510 -0.210 0.000 1.019 94 N CA 1.715 54.608 53.050 -0.261 0.000 0.857 94 N CB -0.520 37.855 38.487 -0.187 0.000 0.997 94 N HN 0.390 nan 8.380 nan 0.000 0.426 95 N N -0.213 118.393 118.700 -0.157 0.000 2.058 95 N HA -0.085 4.654 4.740 -0.001 0.000 0.191 95 N C 1.736 177.194 175.510 -0.088 0.000 1.037 95 N CA 1.262 54.265 53.050 -0.079 0.000 0.848 95 N CB -0.094 38.370 38.487 -0.039 0.000 1.021 95 N HN 0.272 nan 8.380 nan 0.000 0.422 96 I N 1.252 121.747 120.570 -0.125 0.000 2.194 96 I HA -0.288 3.881 4.170 -0.001 0.000 0.246 96 I C 2.056 178.090 176.117 -0.138 0.000 1.093 96 I CA 1.192 62.444 61.300 -0.081 0.000 1.355 96 I CB -0.210 37.717 38.000 -0.122 0.000 1.046 96 I HN 0.155 nan 8.210 nan 0.000 0.413 97 I N 0.307 120.682 120.570 -0.325 0.000 2.286 97 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 97 I C 2.370 178.395 176.117 -0.154 0.000 1.104 97 I CA 1.380 62.479 61.300 -0.335 0.000 1.397 97 I CB -0.129 37.468 38.000 -0.671 0.000 1.072 97 I HN 0.108 nan 8.210 nan 0.000 0.417 98 I N 0.519 121.019 120.570 -0.117 0.000 2.394 98 I HA -0.261 3.908 4.170 -0.001 0.000 0.251 98 I C 1.830 177.952 176.117 0.009 0.000 1.136 98 I CA 1.129 62.411 61.300 -0.029 0.000 1.425 98 I CB -0.386 37.614 38.000 -0.001 0.000 1.079 98 I HN 0.208 nan 8.210 nan 0.000 0.425 99 D N 0.332 120.739 120.400 0.012 0.000 2.178 99 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 99 D C 2.199 178.549 176.300 0.083 0.000 0.974 99 D CA 1.336 55.366 54.000 0.049 0.000 0.841 99 D CB -0.127 40.709 40.800 0.060 0.000 0.953 99 D HN 0.272 nan 8.370 nan 0.000 0.478 100 T N 0.790 115.400 114.554 0.093 0.000 2.851 100 T HA 0.016 4.365 4.350 -0.001 0.000 0.262 100 T C 2.268 177.095 174.700 0.212 0.000 1.043 100 T CA 0.321 62.521 62.100 0.168 0.000 1.140 100 T CB -0.138 68.824 68.868 0.156 0.000 0.872 100 T HN 0.094 nan 8.240 nan 0.000 0.446 101 L N 1.034 122.327 121.223 0.116 0.000 2.012 101 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 101 L C 3.049 180.013 176.870 0.156 0.000 1.073 101 L CA 1.244 56.156 54.840 0.120 0.000 0.748 101 L CB -0.688 41.401 42.059 0.050 0.000 0.891 101 L HN 0.181 nan 8.230 nan 0.000 0.431 102 Q N 0.013 119.876 119.800 0.105 0.000 2.135 102 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 102 Q C 2.504 178.549 176.000 0.076 0.000 0.981 102 Q CA 2.010 57.861 55.803 0.081 0.000 0.856 102 Q CB -0.469 28.301 28.738 0.054 0.000 0.902 102 Q HN 0.684 nan 8.270 nan 0.000 0.425 103 S N -0.755 114.994 115.700 0.083 0.000 2.442 103 S HA -0.146 4.323 4.470 -0.001 0.000 0.236 103 S C 1.288 175.804 174.600 -0.140 0.000 1.007 103 S CA 0.807 58.993 58.200 -0.023 0.000 0.965 103 S CB -0.382 62.789 63.200 -0.048 0.000 0.773 103 S HN 0.399 nan 8.310 nan 0.000 0.504 104 Y N 1.559 121.878 120.300 0.031 0.000 2.571 104 Y HA 0.279 4.828 4.550 -0.001 0.000 0.275 104 Y C 0.155 176.074 175.900 0.033 0.000 1.179 104 Y CA -0.432 57.688 58.100 0.033 0.000 1.242 104 Y CB 0.068 38.551 38.460 0.039 0.000 1.126 104 Y HN 0.114 nan 8.280 nan 0.000 0.524 105 D N 0.105 120.576 120.400 0.118 0.000 2.981 105 D HA -0.202 4.437 4.640 -0.001 0.000 0.223 105 D C -0.479 175.878 176.300 0.095 0.000 1.151 105 D CA 0.760 54.811 54.000 0.085 0.000 0.827 105 D CB -1.477 39.361 40.800 0.064 0.000 1.101 105 D HN 0.329 nan 8.370 nan 0.000 0.426 106 I N 1.683 122.321 120.570 0.112 0.000 2.371 106 I HA 0.146 4.315 4.170 -0.001 0.000 0.290 106 I C -1.466 174.691 176.117 0.066 0.000 1.028 106 I CA -1.626 59.726 61.300 0.086 0.000 1.345 106 I CB 0.969 39.020 38.000 0.084 0.000 1.407 106 I HN -0.260 nan 8.210 nan 0.000 0.501 107 P HA 0.087 nan 4.420 nan 0.000 0.232 107 P C -0.270 177.054 177.300 0.042 0.000 1.738 107 P CA -0.086 63.040 63.100 0.044 0.000 0.948 107 P CB -0.147 31.576 31.700 0.038 0.000 1.943 108 A N 1.687 124.535 122.820 0.045 0.000 2.407 108 A HA 0.493 4.812 4.320 -0.001 0.000 0.248 108 A C 0.442 178.052 177.584 0.045 0.000 1.082 108 A CA -0.193 51.870 52.037 0.044 0.000 0.785 108 A CB 0.475 19.501 19.000 0.043 0.000 1.020 108 A HN 0.338 nan 8.150 nan 0.000 0.489 109 V N -0.487 119.457 119.914 0.051 0.000 3.114 109 V HA 0.807 4.926 4.120 -0.001 0.000 0.308 109 V C -0.035 176.103 176.094 0.074 0.000 1.168 109 V CA -0.340 61.992 62.300 0.054 0.000 1.015 109 V CB 1.463 33.313 31.823 0.045 0.000 1.050 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 S N 2.971 118.721 115.700 0.083 0.000 2.489 110 S HA 0.648 5.117 4.470 -0.001 0.000 0.277 110 S C -0.422 174.253 174.600 0.125 0.000 1.230 110 S CA -0.607 57.666 58.200 0.122 0.000 1.053 110 S CB -0.040 63.237 63.200 0.127 0.000 0.955 110 S HN 0.628 nan 8.310 nan 0.000 0.488 111 I N 5.251 125.908 120.570 0.145 0.000 2.355 111 I HA 0.321 4.490 4.170 -0.001 0.000 0.288 111 I C 0.172 176.340 176.117 0.085 0.000 0.999 111 I CA -0.281 61.105 61.300 0.145 0.000 1.163 111 I CB 1.151 39.253 38.000 0.169 0.000 1.316 111 I HN 0.757 nan 8.210 nan 0.000 0.454 112 Q N 8.568 128.454 119.800 0.144 0.000 2.425 112 Q HA 0.384 4.724 4.340 -0.001 0.000 0.254 112 Q C -2.129 173.885 176.000 0.024 0.000 1.032 112 Q CA -1.488 54.346 55.803 0.052 0.000 0.798 112 Q CB 2.188 31.067 28.738 0.236 0.000 1.210 112 Q HN 0.302 nan 8.270 nan 0.000 0.491 113 P HA -0.177 nan 4.420 nan 0.000 0.217 113 P C 1.154 178.214 177.300 -0.399 0.000 1.150 113 P CA 1.476 64.215 63.100 -0.601 0.000 0.832 113 P CB 0.207 31.561 31.700 -0.576 0.000 0.787 114 S N -1.079 114.525 115.700 -0.160 0.000 2.423 114 S HA -0.193 4.276 4.470 -0.001 0.000 0.238 114 S C 1.945 176.641 174.600 0.159 0.000 1.028 114 S CA 1.814 60.022 58.200 0.012 0.000 1.000 114 S CB -1.665 61.531 63.200 -0.007 0.000 0.797 114 S HN 0.061 nan 8.310 nan 0.000 0.487 115 S N 0.834 116.643 115.700 0.181 0.000 2.489 115 S HA 0.232 4.702 4.470 -0.001 0.000 0.228 115 S C 0.910 175.697 174.600 0.311 0.000 0.995 115 S CA 0.857 59.221 58.200 0.272 0.000 0.934 115 S CB -0.344 63.025 63.200 0.281 0.000 0.771 115 S HN 0.940 nan 8.310 nan 0.000 0.522 116 F N -2.628 117.290 119.950 -0.053 0.000 3.196 116 F HA 0.464 4.990 4.527 -0.002 0.000 0.379 116 F C -0.548 175.165 175.800 -0.145 0.000 1.175 116 F CA -0.598 57.353 58.000 -0.082 0.000 0.940 116 F CB 0.324 39.273 39.000 -0.085 0.000 1.548 116 F HN -0.240 nan 8.300 nan 0.000 0.508 117 V N 3.095 122.567 119.914 -0.737 0.000 2.407 117 V HA 0.519 4.638 4.120 -0.001 0.000 0.278 117 V C -0.127 175.800 176.094 -0.278 0.000 1.037 117 V CA -0.821 61.054 62.300 -0.708 0.000 0.900 117 V CB 1.628 32.837 31.823 -1.022 0.000 0.983 117 V HN 0.087 nan 8.190 nan 0.000 0.459 118 V N 6.360 126.167 119.914 -0.177 0.000 2.357 118 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 118 V C -0.095 175.967 176.094 -0.054 0.000 1.018 118 V CA -0.418 61.844 62.300 -0.063 0.000 0.841 118 V CB 1.188 32.992 31.823 -0.033 0.000 0.991 118 V HN 0.692 nan 8.190 nan 0.000 0.437 119 F N 3.224 123.128 119.950 -0.077 0.000 2.173 119 F HA 0.735 5.261 4.527 -0.001 0.000 0.280 119 F C 1.319 177.101 175.800 -0.030 0.000 1.175 119 F CA 1.694 59.665 58.000 -0.049 0.000 1.166 119 F CB 0.777 39.763 39.000 -0.023 0.000 1.589 119 F HN 0.778 nan 8.300 nan 0.000 0.513 120 G N 0.684 109.804 108.800 0.534 0.000 2.615 120 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 120 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 120 G C -1.220 173.769 174.900 0.148 0.000 1.339 120 G CA -0.488 44.765 45.100 0.255 0.000 0.884 120 G HN 0.659 nan 8.290 nan 0.000 0.559 121 D N 2.168 122.620 120.400 0.086 0.000 2.662 121 D HA 0.237 4.876 4.640 -0.001 0.000 0.233 121 D C 0.348 176.659 176.300 0.017 0.000 1.129 121 D CA 1.264 55.294 54.000 0.050 0.000 0.851 121 D CB 0.181 41.002 40.800 0.036 0.000 1.152 121 D HN 0.532 nan 8.370 nan 0.000 0.507 122 K N 1.525 121.926 120.400 0.003 0.000 6.357 122 K HA -0.216 4.103 4.320 -0.001 0.000 0.664 122 K C -0.493 176.051 176.600 -0.094 0.000 1.803 122 K CA 0.026 56.298 56.287 -0.026 0.000 1.595 122 K CB -0.967 31.532 32.500 -0.000 0.000 1.816 122 K HN 0.434 nan 8.250 nan 0.000 0.323 123 L N 4.550 125.650 121.223 -0.204 0.000 2.654 123 L HA 0.091 4.430 4.340 -0.001 0.000 0.271 123 L C 0.247 176.959 176.870 -0.264 0.000 1.169 123 L CA 0.580 55.179 54.840 -0.402 0.000 0.947 123 L CB -0.099 41.554 42.059 -0.676 0.000 1.232 123 L HN 0.423 nan 8.230 nan 0.000 0.486 124 I N 7.089 127.552 120.570 -0.178 0.000 2.301 124 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 124 I C -0.368 175.741 176.117 -0.014 0.000 1.046 124 I CA 0.229 61.499 61.300 -0.050 0.000 1.282 124 I CB 0.021 38.007 38.000 -0.024 0.000 1.409 124 I HN 0.570 nan 8.210 nan 0.000 0.484 125 F N 6.033 125.929 119.950 -0.091 0.000 3.358 125 F HA 0.186 4.712 4.527 -0.002 0.000 0.396 125 F C -0.542 175.393 175.800 0.226 0.000 1.225 125 F CA -1.079 56.894 58.000 -0.046 0.000 1.280 125 F CB 0.679 39.484 39.000 -0.325 0.000 2.012 125 F HN 0.389 nan 8.300 nan 0.000 0.685 126 D N 3.438 124.202 120.400 0.607 0.000 2.358 126 D HA 0.061 4.700 4.640 -0.001 0.000 0.258 126 D C 1.113 177.699 176.300 0.478 0.000 1.223 126 D CA 0.347 54.604 54.000 0.429 0.000 0.886 126 D CB 1.644 42.607 40.800 0.270 0.000 1.120 126 D HN 0.566 nan 8.370 nan 0.000 0.482 127 T N -0.008 114.732 114.554 0.310 0.000 3.144 127 T HA 0.047 4.396 4.350 -0.001 0.000 0.249 127 T C 1.711 176.478 174.700 0.111 0.000 1.089 127 T CA -0.120 62.111 62.100 0.218 0.000 0.989 127 T CB 0.026 68.940 68.868 0.075 0.000 0.992 127 T HN 0.164 nan 8.240 nan 0.000 0.540 128 S N 2.470 118.223 115.700 0.087 0.000 2.369 128 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 128 S C 2.583 177.196 174.600 0.021 0.000 1.043 128 S CA 1.511 59.734 58.200 0.037 0.000 1.074 128 S CB -0.987 62.227 63.200 0.022 0.000 0.962 128 S HN 0.809 nan 8.310 nan 0.000 0.433 129 A N 1.098 123.919 122.820 0.002 0.000 1.908 129 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 129 A C 2.134 179.726 177.584 0.012 0.000 1.181 129 A CA 1.476 53.501 52.037 -0.019 0.000 0.627 129 A CB -0.790 18.162 19.000 -0.080 0.000 0.818 129 A HN 0.496 nan 8.150 nan 0.000 0.445 130 I N -0.405 120.195 120.570 0.051 0.000 2.286 130 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 130 I C 2.435 178.568 176.117 0.028 0.000 1.115 130 I CA 1.554 62.890 61.300 0.059 0.000 1.392 130 I CB -0.206 37.854 38.000 0.101 0.000 1.065 130 I HN 0.325 nan 8.210 nan 0.000 0.418 131 K N 0.312 120.724 120.400 0.019 0.000 2.026 131 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 131 K C 2.011 178.613 176.600 0.003 0.000 1.048 131 K CA 1.089 57.377 56.287 0.003 0.000 0.929 131 K CB -0.242 32.256 32.500 -0.003 0.000 0.713 131 K HN 0.265 nan 8.250 nan 0.000 0.439 132 E N 0.996 121.198 120.200 0.004 0.000 2.070 132 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 132 E C 2.052 178.654 176.600 0.004 0.000 1.004 132 E CA 1.484 57.885 56.400 0.002 0.000 0.805 132 E CB -0.208 29.491 29.700 -0.001 0.000 0.744 132 E HN 0.357 nan 8.360 nan 0.000 0.451 133 M N 0.221 119.825 119.600 0.008 0.000 2.159 133 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 133 M C 2.435 178.742 176.300 0.010 0.000 1.063 133 M CA 1.164 56.471 55.300 0.011 0.000 1.110 133 M CB -0.280 32.331 32.600 0.018 0.000 1.374 133 M HN 0.052 nan 8.290 nan 0.000 0.411 134 L N -0.022 121.206 121.223 0.008 0.000 2.046 134 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 134 L C 2.311 179.181 176.870 0.001 0.000 1.077 134 L CA 1.359 56.200 54.840 0.003 0.000 0.747 134 L CB -0.606 41.451 42.059 -0.003 0.000 0.896 134 L HN 0.275 nan 8.230 nan 0.000 0.432 135 K N -0.189 120.211 120.400 0.000 0.000 2.360 135 K HA -0.139 4.180 4.320 -0.001 0.000 0.201 135 K C 1.586 178.188 176.600 0.004 0.000 1.046 135 K CA 0.741 57.028 56.287 0.001 0.000 0.940 135 K CB 0.019 32.519 32.500 -0.000 0.000 0.748 135 K HN 0.225 nan 8.250 nan 0.000 0.465 136 R N 0.030 120.533 120.500 0.006 0.000 2.362 136 R HA 0.124 4.463 4.340 -0.001 0.000 0.227 136 R C -0.037 176.270 176.300 0.011 0.000 0.905 136 R CA 0.003 56.108 56.100 0.008 0.000 1.067 136 R CB -0.779 29.527 30.300 0.009 0.000 1.078 136 R HN 0.279 nan 8.270 nan 0.000 0.516 137 N N 0.195 118.901 118.700 0.010 0.000 2.818 137 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 137 N C -0.901 174.619 175.510 0.017 0.000 1.108 137 N CA 0.098 53.156 53.050 0.013 0.000 0.745 137 N CB -1.069 37.428 38.487 0.016 0.000 1.104 137 N HN 0.129 nan 8.380 nan 0.000 0.557 138 L N 0.517 121.750 121.223 0.017 0.000 2.439 138 L HA 0.418 4.757 4.340 -0.001 0.000 0.261 138 L C 0.694 177.578 176.870 0.023 0.000 1.153 138 L CA -0.603 54.251 54.840 0.022 0.000 0.808 138 L CB 1.113 43.185 42.059 0.022 0.000 1.126 138 L HN -0.157 nan 8.230 nan 0.000 0.460 139 V N 2.786 122.717 119.914 0.029 0.000 2.257 139 V HA 0.226 4.345 4.120 -0.001 0.000 0.269 139 V C -2.185 173.933 176.094 0.041 0.000 1.040 139 V CA -1.707 60.611 62.300 0.030 0.000 0.813 139 V CB 0.648 32.490 31.823 0.031 0.000 1.065 139 V HN 0.574 nan 8.190 nan 0.000 0.457 140 P HA 0.076 nan 4.420 nan 0.000 0.264 140 P C -0.477 176.867 177.300 0.072 0.000 1.193 140 P CA 0.289 63.427 63.100 0.063 0.000 0.763 140 P CB 0.660 32.402 31.700 0.069 0.000 0.810 141 V N 5.678 125.648 119.914 0.093 0.000 2.350 141 V HA 0.344 4.463 4.120 -0.001 0.000 0.285 141 V C 0.382 176.557 176.094 0.135 0.000 1.014 141 V CA -0.420 61.950 62.300 0.118 0.000 0.831 141 V CB 0.781 32.681 31.823 0.129 0.000 1.000 141 V HN 0.379 nan 8.190 nan 0.000 0.433 142 I N 4.954 125.571 120.570 0.079 0.000 2.525 142 I HA 0.676 4.846 4.170 -0.001 0.000 0.301 142 I C -0.282 175.748 176.117 -0.144 0.000 0.992 142 I CA -0.605 60.692 61.300 -0.006 0.000 1.162 142 I CB 1.923 39.955 38.000 0.053 0.000 1.332 142 I HN 0.846 nan 8.210 nan 0.000 0.458 143 H N 1.182 120.109 119.070 -0.239 0.000 2.895 143 H HA 0.661 5.217 4.556 -0.001 0.000 0.373 143 H C -0.090 175.104 175.328 -0.224 0.000 1.174 143 H CA -0.938 54.793 56.048 -0.528 0.000 1.144 143 H CB 0.900 30.213 29.762 -0.747 0.000 1.793 143 H HN 0.732 nan 8.280 nan 0.000 0.551 144 G N 0.752 109.533 108.800 -0.031 0.000 2.391 144 G HA2 0.317 4.276 3.960 -0.001 0.000 0.234 144 G HA3 0.317 4.276 3.960 -0.001 0.000 0.234 144 G C -0.692 174.259 174.900 0.085 0.000 1.284 144 G CA 0.478 45.598 45.100 0.033 0.000 0.873 144 G HN 0.790 nan 8.290 nan 0.000 0.549 145 D N 0.078 120.476 120.400 -0.003 0.000 2.615 145 D HA 0.337 4.976 4.640 -0.001 0.000 0.267 145 D C -0.663 175.571 176.300 -0.110 0.000 1.236 145 D CA -0.743 53.243 54.000 -0.023 0.000 0.839 145 D CB 1.902 42.642 40.800 -0.099 0.000 1.380 145 D HN 0.267 nan 8.370 nan 0.000 0.433 146 I N 1.710 122.144 120.570 -0.227 0.000 2.575 146 I HA 0.407 4.576 4.170 -0.001 0.000 0.285 146 I C -0.439 175.517 176.117 -0.269 0.000 1.085 146 I CA 0.097 61.194 61.300 -0.338 0.000 1.403 146 I CB 0.643 38.242 38.000 -0.668 0.000 1.409 146 I HN 0.234 nan 8.210 nan 0.000 0.557 147 V N 6.253 126.120 119.914 -0.079 0.000 3.078 147 V HA 0.561 4.680 4.120 -0.001 0.000 0.311 147 V C -0.177 176.059 176.094 0.237 0.000 1.138 147 V CA -1.108 61.253 62.300 0.102 0.000 1.007 147 V CB 1.573 33.421 31.823 0.043 0.000 1.045 147 V HN 0.591 nan 8.190 nan 0.000 0.432 148 I N 2.497 123.217 120.570 0.251 0.000 2.872 148 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 148 I C 0.130 176.270 176.117 0.038 0.000 1.216 148 I CA 0.908 62.261 61.300 0.088 0.000 1.424 148 I CB 0.421 38.426 38.000 0.007 0.000 1.351 148 I HN 0.943 nan 8.210 nan 0.000 0.592 149 D N 5.217 125.583 120.400 -0.056 0.000 2.389 149 D HA 0.072 4.711 4.640 -0.001 0.000 0.256 149 D C 0.709 176.985 176.300 -0.040 0.000 1.239 149 D CA -0.378 53.628 54.000 0.010 0.000 0.925 149 D CB 1.001 41.816 40.800 0.025 0.000 1.145 149 D HN 0.524 nan 8.370 nan 0.000 0.542 150 D N 3.266 123.657 120.400 -0.015 0.000 2.228 150 D HA -0.232 4.408 4.640 -0.001 0.000 0.203 150 D C 1.297 177.582 176.300 -0.024 0.000 0.988 150 D CA 1.154 55.133 54.000 -0.034 0.000 0.864 150 D CB 0.290 41.081 40.800 -0.015 0.000 0.928 150 D HN 0.391 nan 8.370 nan 0.000 0.469 151 K N -0.106 120.295 120.400 0.001 0.000 2.020 151 K HA 0.020 4.340 4.320 -0.001 0.000 0.206 151 K C 1.321 177.916 176.600 -0.007 0.000 1.038 151 K CA 0.604 56.894 56.287 0.004 0.000 0.947 151 K CB 0.144 32.660 32.500 0.027 0.000 0.744 151 K HN -0.064 nan 8.250 nan 0.000 0.442 152 N N -0.119 118.582 118.700 0.001 0.000 2.398 152 N HA 0.050 4.789 4.740 -0.001 0.000 0.188 152 N C 0.857 176.357 175.510 -0.017 0.000 1.122 152 N CA 0.919 53.975 53.050 0.009 0.000 0.866 152 N CB 1.129 39.638 38.487 0.036 0.000 0.970 152 N HN 0.557 nan 8.380 nan 0.000 0.462 153 G N 0.403 109.124 108.800 -0.131 0.000 5.219 153 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.267 153 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.267 153 G C -0.544 173.953 174.900 -0.672 0.000 1.495 153 G CA -0.004 44.853 45.100 -0.404 0.000 0.988 153 G HN 0.341 nan 8.290 nan 0.000 0.707 154 Y N 0.717 121.035 120.300 0.029 0.000 2.477 154 Y HA 0.866 5.415 4.550 -0.001 0.000 0.347 154 Y C 0.456 176.324 175.900 -0.054 0.000 0.981 154 Y CA -0.685 57.340 58.100 -0.124 0.000 1.033 154 Y CB 2.017 40.181 38.460 -0.493 0.000 1.245 154 Y HN 0.654 nan 8.280 nan 0.000 0.455 155 R N 1.574 122.102 120.500 0.046 0.000 2.799 155 R HA 0.712 5.051 4.340 -0.001 0.000 0.270 155 R C -1.958 174.332 176.300 -0.017 0.000 1.010 155 R CA -0.865 55.255 56.100 0.033 0.000 0.916 155 R CB 1.895 32.058 30.300 -0.229 0.000 1.228 155 R HN 0.834 nan 8.270 nan 0.000 0.469 156 I N 3.414 123.996 120.570 0.021 0.000 2.354 156 I HA 0.315 4.484 4.170 -0.001 0.000 0.286 156 I C 0.016 176.143 176.117 0.016 0.000 1.007 156 I CA -0.593 60.722 61.300 0.025 0.000 1.167 156 I CB 1.529 39.593 38.000 0.105 0.000 1.320 156 I HN 0.506 nan 8.210 nan 0.000 0.458 157 I N 6.703 127.316 120.570 0.071 0.000 2.428 157 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 157 I C 0.455 176.664 176.117 0.154 0.000 1.019 157 I CA 0.273 61.698 61.300 0.208 0.000 1.351 157 I CB 1.103 39.271 38.000 0.279 0.000 1.412 157 I HN 0.643 nan 8.210 nan 0.000 0.513 158 S N 4.395 120.223 115.700 0.213 0.000 2.739 158 S HA 0.499 4.968 4.470 -0.001 0.000 0.306 158 S C 0.924 175.628 174.600 0.174 0.000 1.115 158 S CA -0.163 58.147 58.200 0.184 0.000 0.985 158 S CB 1.424 64.763 63.200 0.232 0.000 1.133 158 S HN 0.782 nan 8.310 nan 0.000 0.541 159 G N 0.367 109.260 108.800 0.154 0.000 2.432 159 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.219 159 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.219 159 G C 0.778 175.772 174.900 0.156 0.000 1.135 159 G CA 0.740 45.917 45.100 0.127 0.000 0.767 159 G HN 0.758 nan 8.290 nan 0.000 0.550 160 D N 0.755 121.277 120.400 0.203 0.000 2.265 160 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 160 D C 1.857 178.205 176.300 0.082 0.000 0.977 160 D CA 0.764 54.876 54.000 0.186 0.000 0.871 160 D CB -0.019 40.880 40.800 0.164 0.000 0.925 160 D HN 0.246 nan 8.370 nan 0.000 0.485 161 D N -0.037 120.441 120.400 0.130 0.000 2.144 161 D HA 0.019 4.658 4.640 -0.001 0.000 0.207 161 D C 2.408 178.770 176.300 0.103 0.000 0.970 161 D CA 0.228 54.299 54.000 0.119 0.000 0.853 161 D CB -0.021 40.930 40.800 0.253 0.000 1.007 161 D HN 0.231 nan 8.370 nan 0.000 0.469 162 I N 0.917 121.562 120.570 0.126 0.000 2.179 162 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 162 I C 2.517 178.676 176.117 0.069 0.000 1.088 162 I CA 0.618 61.991 61.300 0.122 0.000 1.357 162 I CB -0.146 37.944 38.000 0.151 0.000 1.051 162 I HN -0.142 nan 8.210 nan 0.000 0.409 163 V N 1.756 121.700 119.914 0.050 0.000 2.343 163 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 163 V C -0.316 175.781 176.094 0.004 0.000 1.051 163 V CA 2.122 64.414 62.300 -0.013 0.000 1.036 163 V CB -1.784 29.971 31.823 -0.113 0.000 0.654 163 V HN 0.354 nan 8.190 nan 0.000 0.451 164 P HA -0.141 nan 4.420 nan 0.000 0.217 164 P C 1.577 178.881 177.300 0.007 0.000 1.153 164 P CA 1.172 64.297 63.100 0.040 0.000 0.843 164 P CB -0.160 31.571 31.700 0.052 0.000 0.794 165 Y N 1.336 121.574 120.300 -0.102 0.000 2.096 165 Y HA -0.244 4.305 4.550 -0.001 0.000 0.278 165 Y C 2.290 178.069 175.900 -0.201 0.000 1.192 165 Y CA 1.753 59.755 58.100 -0.164 0.000 1.143 165 Y CB -1.193 37.131 38.460 -0.227 0.000 0.963 165 Y HN -0.226 nan 8.280 nan 0.000 0.505 166 L N -1.174 119.910 121.223 -0.231 0.000 2.162 166 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 166 L C 2.734 179.459 176.870 -0.242 0.000 1.086 166 L CA 0.759 55.402 54.840 -0.329 0.000 0.778 166 L CB -0.831 41.108 42.059 -0.200 0.000 0.928 166 L HN 0.308 nan 8.230 nan 0.000 0.446 167 A N 0.463 123.193 122.820 -0.150 0.000 1.948 167 A HA -0.304 4.015 4.320 -0.001 0.000 0.220 167 A C 1.984 179.493 177.584 -0.125 0.000 1.177 167 A CA 2.579 54.553 52.037 -0.104 0.000 0.636 167 A CB -0.713 18.258 19.000 -0.049 0.000 0.815 167 A HN 0.502 nan 8.150 nan 0.000 0.449 168 N N -1.375 117.223 118.700 -0.170 0.000 2.368 168 N HA -0.069 4.670 4.740 -0.001 0.000 0.176 168 N C 1.641 177.010 175.510 -0.235 0.000 1.021 168 N CA 1.098 54.049 53.050 -0.165 0.000 0.888 168 N CB -0.056 38.349 38.487 -0.138 0.000 0.995 168 N HN 0.424 nan 8.380 nan 0.000 0.437 169 E N 0.179 120.145 120.200 -0.390 0.000 2.152 169 E HA 0.026 4.376 4.350 -0.001 0.000 0.192 169 E C 1.017 177.465 176.600 -0.254 0.000 0.983 169 E CA 1.078 57.222 56.400 -0.427 0.000 0.818 169 E CB -0.008 29.202 29.700 -0.816 0.000 0.758 169 E HN 0.446 nan 8.360 nan 0.000 0.467 170 L N -0.257 120.840 121.223 -0.209 0.000 2.693 170 L HA 0.310 4.649 4.340 -0.001 0.000 0.235 170 L C 0.572 177.383 176.870 -0.097 0.000 1.127 170 L CA -0.196 54.566 54.840 -0.129 0.000 0.914 170 L CB -0.042 41.950 42.059 -0.111 0.000 1.193 170 L HN 0.013 nan 8.230 nan 0.000 0.502 171 K N 1.737 122.075 120.400 -0.103 0.000 3.244 171 K HA -0.190 4.129 4.320 -0.001 0.000 0.270 171 K C 0.218 176.786 176.600 -0.054 0.000 1.016 171 K CA 0.271 56.516 56.287 -0.070 0.000 0.754 171 K CB -0.765 31.702 32.500 -0.055 0.000 1.326 171 K HN 0.397 nan 8.250 nan 0.000 0.465 172 A N 1.073 123.858 122.820 -0.058 0.000 2.445 172 A HA 0.105 4.424 4.320 -0.001 0.000 0.242 172 A C 0.855 178.425 177.584 -0.023 0.000 1.075 172 A CA 0.189 52.200 52.037 -0.043 0.000 0.777 172 A CB 0.296 19.267 19.000 -0.047 0.000 1.013 172 A HN 0.453 nan 8.150 nan 0.000 0.493 173 D N -0.165 120.223 120.400 -0.020 0.000 2.149 173 D HA 0.077 4.716 4.640 -0.001 0.000 0.206 173 D C 0.223 176.534 176.300 0.018 0.000 0.967 173 D CA 1.035 55.033 54.000 -0.004 0.000 0.848 173 D CB -0.119 40.674 40.800 -0.012 0.000 0.998 173 D HN 0.329 nan 8.370 nan 0.000 0.474 174 L N 0.630 121.860 121.223 0.012 0.000 2.385 174 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 174 L C -1.455 175.447 176.870 0.053 0.000 0.990 174 L CA -0.616 54.252 54.840 0.047 0.000 0.821 174 L CB 1.736 43.798 42.059 0.005 0.000 1.279 174 L HN -0.148 nan 8.230 nan 0.000 0.412 175 I N 6.365 127.008 120.570 0.122 0.000 2.447 175 I HA 0.446 4.616 4.170 -0.001 0.000 0.287 175 I C -1.093 175.142 176.117 0.197 0.000 1.023 175 I CA -0.548 60.812 61.300 0.101 0.000 1.083 175 I CB 1.752 39.808 38.000 0.093 0.000 1.245 175 I HN 0.478 nan 8.210 nan 0.000 0.434 176 L N 6.431 127.711 121.223 0.095 0.000 2.385 176 L HA 0.516 4.855 4.340 -0.001 0.000 0.273 176 L C -1.468 175.425 176.870 0.037 0.000 0.990 176 L CA -0.781 54.217 54.840 0.263 0.000 0.821 176 L CB 1.893 44.151 42.059 0.332 0.000 1.279 176 L HN 0.433 nan 8.230 nan 0.000 0.412 177 Y N 1.655 122.020 120.300 0.108 0.000 2.376 177 Y HA 0.603 5.152 4.550 -0.001 0.000 0.326 177 Y C 0.331 175.972 175.900 -0.432 0.000 0.970 177 Y CA -0.621 57.434 58.100 -0.074 0.000 1.248 177 Y CB 1.999 40.443 38.460 -0.028 0.000 1.117 177 Y HN 0.641 nan 8.280 nan 0.000 0.476 178 A N 2.914 125.499 122.820 -0.393 0.000 2.290 178 A HA 0.791 5.110 4.320 -0.001 0.000 0.310 178 A C 0.184 177.597 177.584 -0.286 0.000 1.202 178 A CA -0.044 51.558 52.037 -0.726 0.000 0.837 178 A CB 0.381 19.066 19.000 -0.525 0.000 1.139 178 A HN 0.706 nan 8.150 nan 0.000 0.509 179 T N -1.501 112.901 114.554 -0.254 0.000 2.681 179 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 179 T C -0.506 174.161 174.700 -0.055 0.000 1.157 179 T CA 0.036 62.084 62.100 -0.087 0.000 1.025 179 T CB 1.209 70.045 68.868 -0.052 0.000 1.441 179 T HN 0.445 nan 8.240 nan 0.000 0.504 180 D N 0.102 120.495 120.400 -0.012 0.000 2.358 180 D HA 0.313 4.953 4.640 -0.001 0.000 0.224 180 D C 0.791 177.100 176.300 0.014 0.000 1.123 180 D CA -0.279 53.724 54.000 0.005 0.000 0.833 180 D CB -0.390 40.417 40.800 0.012 0.000 0.946 180 D HN 0.683 nan 8.370 nan 0.000 0.505 181 V N -3.944 115.977 119.914 0.012 0.000 3.001 181 V HA 0.389 4.509 4.120 -0.001 0.000 0.314 181 V C 0.428 176.551 176.094 0.047 0.000 1.099 181 V CA -0.941 61.375 62.300 0.027 0.000 0.989 181 V CB 2.272 34.108 31.823 0.022 0.000 1.040 181 V HN -0.235 nan 8.190 nan 0.000 0.434 182 D N 1.489 121.923 120.400 0.057 0.000 2.378 182 D HA 0.300 4.939 4.640 -0.001 0.000 0.222 182 D C 0.785 177.146 176.300 0.101 0.000 0.980 182 D CA 1.802 55.852 54.000 0.084 0.000 0.907 182 D CB 0.682 41.524 40.800 0.070 0.000 0.899 182 D HN 1.087 nan 8.370 nan 0.000 0.527 183 G N -0.685 108.160 108.800 0.075 0.000 2.344 183 G HA2 0.040 3.999 3.960 -0.001 0.000 0.282 183 G HA3 0.040 3.999 3.960 -0.001 0.000 0.282 183 G C -1.347 173.573 174.900 0.033 0.000 1.281 183 G CA -0.775 44.370 45.100 0.075 0.000 0.877 183 G HN -0.051 nan 8.290 nan 0.000 0.494 184 V N 1.373 121.296 119.914 0.015 0.000 2.421 184 V HA 0.263 4.382 4.120 -0.001 0.000 0.271 184 V C 0.557 176.649 176.094 -0.003 0.000 1.031 184 V CA 0.182 62.481 62.300 -0.001 0.000 1.032 184 V CB 0.360 32.171 31.823 -0.020 0.000 1.009 184 V HN 0.466 nan 8.190 nan 0.000 0.477 185 L N 6.880 128.111 121.223 0.014 0.000 2.283 185 L HA 0.415 4.754 4.340 -0.001 0.000 0.287 185 L C -0.198 176.664 176.870 -0.013 0.000 1.073 185 L CA -0.207 54.641 54.840 0.012 0.000 0.822 185 L CB 0.663 42.745 42.059 0.039 0.000 1.186 185 L HN 0.419 nan 8.230 nan 0.000 0.436 186 I N 3.790 124.295 120.570 -0.107 0.000 2.328 186 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 186 I C -0.078 175.948 176.117 -0.152 0.000 1.012 186 I CA -0.148 60.971 61.300 -0.302 0.000 1.195 186 I CB 1.091 38.835 38.000 -0.427 0.000 1.350 186 I HN 0.617 nan 8.210 nan 0.000 0.464 187 D N 4.977 125.376 120.400 -0.000 0.000 2.699 187 D HA -0.263 4.376 4.640 -0.001 0.000 0.239 187 D C 0.805 177.135 176.300 0.049 0.000 1.136 187 D CA 0.816 54.869 54.000 0.088 0.000 0.668 187 D CB -1.193 39.628 40.800 0.036 0.000 1.060 187 D HN 0.920 nan 8.370 nan 0.000 0.429 188 N N -0.751 117.987 118.700 0.064 0.000 2.735 188 N HA -0.289 4.450 4.740 -0.001 0.000 0.248 188 N C -0.484 175.039 175.510 0.021 0.000 1.083 188 N CA 1.507 54.582 53.050 0.042 0.000 0.703 188 N CB -0.318 38.192 38.487 0.039 0.000 1.005 188 N HN 0.580 nan 8.380 nan 0.000 0.550 189 K N 0.390 120.793 120.400 0.004 0.000 2.543 189 K HA 0.370 4.689 4.320 -0.001 0.000 0.255 189 K C -3.040 173.551 176.600 -0.016 0.000 0.934 189 K CA -1.537 54.748 56.287 -0.004 0.000 0.810 189 K CB 2.042 34.536 32.500 -0.010 0.000 1.315 189 K HN -0.183 nan 8.250 nan 0.000 0.433 190 P HA 0.132 nan 4.420 nan 0.000 0.274 190 P C 0.099 177.394 177.300 -0.007 0.000 1.291 190 P CA -0.189 62.914 63.100 0.005 0.000 0.815 190 P CB -0.125 31.594 31.700 0.031 0.000 0.897 191 I N 0.751 121.304 120.570 -0.028 0.000 2.683 191 I HA 0.054 4.223 4.170 -0.001 0.000 0.286 191 I C 1.585 177.692 176.117 -0.015 0.000 1.175 191 I CA -0.206 61.073 61.300 -0.036 0.000 1.429 191 I CB 0.290 38.254 38.000 -0.060 0.000 1.371 191 I HN 0.248 nan 8.210 nan 0.000 0.569 192 K N 3.715 124.108 120.400 -0.011 0.000 2.152 192 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 192 K C 0.886 177.475 176.600 -0.018 0.000 1.048 192 K CA 1.453 57.742 56.287 0.004 0.000 0.933 192 K CB 0.142 32.643 32.500 0.002 0.000 0.721 192 K HN 0.718 nan 8.250 nan 0.000 0.447 193 R N -0.937 119.532 120.500 -0.052 0.000 2.728 193 R HA 0.370 4.709 4.340 -0.001 0.000 0.274 193 R C -1.804 174.428 176.300 -0.114 0.000 1.030 193 R CA -0.626 55.415 56.100 -0.098 0.000 0.876 193 R CB 1.066 31.311 30.300 -0.091 0.000 1.259 193 R HN -0.033 nan 8.270 nan 0.000 0.468 194 I N 2.929 123.398 120.570 -0.168 0.000 2.576 194 I HA 0.201 4.370 4.170 -0.001 0.000 0.279 194 I C -0.672 175.278 176.117 -0.280 0.000 1.114 194 I CA -0.677 60.525 61.300 -0.164 0.000 1.076 194 I CB 1.675 39.602 38.000 -0.122 0.000 1.212 194 I HN 0.590 nan 8.210 nan 0.000 0.472 195 D N 4.700 124.977 120.400 -0.204 0.000 2.376 195 D HA 0.136 4.775 4.640 -0.001 0.000 0.281 195 D C 0.896 177.094 176.300 -0.170 0.000 1.215 195 D CA -0.091 53.762 54.000 -0.245 0.000 1.062 195 D CB 0.703 41.441 40.800 -0.104 0.000 1.124 195 D HN 0.400 nan 8.370 nan 0.000 0.550 196 K N -0.384 120.027 120.400 0.018 0.000 2.374 196 K HA 0.120 4.439 4.320 -0.001 0.000 0.196 196 K C 0.712 177.397 176.600 0.142 0.000 1.023 196 K CA 0.239 56.683 56.287 0.262 0.000 1.103 196 K CB -0.024 32.686 32.500 0.349 0.000 0.848 196 K HN 0.079 nan 8.250 nan 0.000 0.528 197 N N 2.049 120.792 118.700 0.073 0.000 2.178 197 N HA -0.139 4.601 4.740 -0.001 0.000 0.189 197 N C 1.139 176.706 175.510 0.095 0.000 1.048 197 N CA 1.514 54.601 53.050 0.062 0.000 0.855 197 N CB -0.826 37.676 38.487 0.026 0.000 1.028 197 N HN 0.380 nan 8.380 nan 0.000 0.441 198 N N 1.473 120.210 118.700 0.061 0.000 2.512 198 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 198 N C 1.450 177.013 175.510 0.088 0.000 1.073 198 N CA 0.247 53.333 53.050 0.059 0.000 0.911 198 N CB 0.064 38.556 38.487 0.009 0.000 0.964 198 N HN 0.300 nan 8.380 nan 0.000 0.447 199 I N 0.416 121.065 120.570 0.132 0.000 2.286 199 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 199 I C 2.112 178.336 176.117 0.178 0.000 1.115 199 I CA 1.171 62.575 61.300 0.173 0.000 1.392 199 I CB -0.310 37.870 38.000 0.301 0.000 1.065 199 I HN -0.057 nan 8.210 nan 0.000 0.418 200 Y N 2.129 122.468 120.300 0.065 0.000 2.053 200 Y HA -0.333 4.217 4.550 -0.001 0.000 0.277 200 Y C 2.626 178.554 175.900 0.047 0.000 1.159 200 Y CA 2.297 60.426 58.100 0.049 0.000 1.125 200 Y CB -0.602 37.881 38.460 0.039 0.000 0.969 200 Y HN 0.073 nan 8.280 nan 0.000 0.492 201 K N -0.254 120.161 120.400 0.026 0.000 2.281 201 K HA -0.166 4.153 4.320 -0.001 0.000 0.203 201 K C 1.965 178.548 176.600 -0.028 0.000 1.046 201 K CA 1.545 57.802 56.287 -0.050 0.000 0.938 201 K CB -0.296 32.215 32.500 0.018 0.000 0.737 201 K HN 0.434 nan 8.250 nan 0.000 0.458 202 I N 0.105 120.677 120.570 0.004 0.000 2.429 202 I HA -0.215 3.954 4.170 -0.001 0.000 0.247 202 I C 1.684 177.842 176.117 0.070 0.000 1.099 202 I CA 0.214 61.531 61.300 0.027 0.000 1.422 202 I CB -0.011 38.000 38.000 0.017 0.000 1.112 202 I HN 0.074 nan 8.210 nan 0.000 0.430 203 L N 0.753 122.001 121.223 0.041 0.000 2.043 203 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 203 L C 2.279 179.151 176.870 0.004 0.000 1.075 203 L CA 1.747 56.605 54.840 0.030 0.000 0.752 203 L CB -1.993 40.077 42.059 0.019 0.000 0.891 203 L HN 0.427 nan 8.230 nan 0.000 0.432 204 N N -0.319 118.347 118.700 -0.057 0.000 2.021 204 N HA -0.312 4.427 4.740 -0.001 0.000 0.198 204 N C 2.102 177.621 175.510 0.015 0.000 1.041 204 N CA 2.041 55.050 53.050 -0.069 0.000 0.862 204 N CB -0.293 38.105 38.487 -0.149 0.000 1.048 204 N HN 0.353 nan 8.380 nan 0.000 0.427 205 Y N 1.463 121.721 120.300 -0.070 0.000 2.151 205 Y HA -0.098 4.451 4.550 -0.001 0.000 0.284 205 Y C 2.007 177.887 175.900 -0.033 0.000 1.166 205 Y CA 1.367 59.440 58.100 -0.044 0.000 1.163 205 Y CB -0.271 38.169 38.460 -0.034 0.000 0.974 205 Y HN 0.122 nan 8.280 nan 0.000 0.511 206 L N 0.885 122.189 121.223 0.136 0.000 2.693 206 L HA 0.061 4.401 4.340 -0.001 0.000 0.242 206 L C 0.322 177.181 176.870 -0.019 0.000 1.157 206 L CA 0.373 55.255 54.840 0.070 0.000 0.929 206 L CB -0.921 41.203 42.059 0.107 0.000 1.103 206 L HN 0.266 nan 8.230 nan 0.000 0.430 219 K N 0.462 120.909 120.400 0.079 0.000 1.977 219 K HA -0.121 4.198 4.320 -0.001 0.000 0.218 219 K C 1.813 178.495 176.600 0.136 0.000 1.051 219 K CA 2.793 59.136 56.287 0.093 0.000 0.953 219 K CB -1.211 31.342 32.500 0.087 0.000 0.727 219 K HN 0.555 nan 8.250 nan 0.000 0.445 220 Y N 0.849 121.156 120.300 0.010 0.000 2.207 220 Y HA -0.265 4.284 4.550 -0.001 0.000 0.287 220 Y C 2.231 178.145 175.900 0.023 0.000 1.156 220 Y CA 1.774 59.887 58.100 0.023 0.000 1.182 220 Y CB 0.040 38.521 38.460 0.035 0.000 0.979 220 Y HN 0.145 nan 8.280 nan 0.000 0.521 221 K N 0.534 120.945 120.400 0.020 0.000 1.991 221 K HA -0.226 4.093 4.320 -0.001 0.000 0.212 221 K C 1.849 178.382 176.600 -0.112 0.000 1.049 221 K CA 2.178 58.399 56.287 -0.110 0.000 0.932 221 K CB -0.378 32.030 32.500 -0.153 0.000 0.717 221 K HN 0.378 nan 8.250 nan 0.000 0.441 222 I N 0.842 121.379 120.570 -0.056 0.000 2.454 222 I HA -0.247 3.923 4.170 -0.001 0.000 0.254 222 I C 2.024 178.150 176.117 0.014 0.000 1.156 222 I CA 1.204 62.498 61.300 -0.009 0.000 1.433 222 I CB -0.152 37.866 38.000 0.030 0.000 1.082 222 I HN 0.297 nan 8.210 nan 0.000 0.432 223 E N 0.270 120.462 120.200 -0.014 0.000 2.021 223 E HA -0.207 4.142 4.350 -0.001 0.000 0.189 223 E C 2.113 178.664 176.600 -0.082 0.000 0.980 223 E CA 1.047 57.422 56.400 -0.041 0.000 0.803 223 E CB -0.140 29.564 29.700 0.007 0.000 0.766 223 E HN 0.191 nan 8.360 nan 0.000 0.449 224 M N 0.875 120.395 119.600 -0.133 0.000 2.192 224 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 224 M C 2.157 178.419 176.300 -0.063 0.000 1.071 224 M CA 1.111 56.318 55.300 -0.155 0.000 1.082 224 M CB -0.272 32.138 32.600 -0.317 0.000 1.373 224 M HN 0.251 nan 8.290 nan 0.000 0.408 225 I N -1.354 119.205 120.570 -0.020 0.000 2.617 225 I HA -0.104 4.065 4.170 -0.001 0.000 0.256 225 I C 2.205 178.361 176.117 0.064 0.000 1.167 225 I CA 1.313 62.645 61.300 0.053 0.000 1.469 225 I CB -0.507 37.558 38.000 0.109 0.000 1.098 225 I HN 0.257 nan 8.210 nan 0.000 0.436 226 R N 1.851 122.328 120.500 -0.037 0.000 2.070 226 R HA -0.124 4.215 4.340 -0.001 0.000 0.233 226 R C 1.392 177.539 176.300 -0.256 0.000 1.137 226 R CA 1.121 56.996 56.100 -0.375 0.000 0.945 226 R CB -0.351 29.369 30.300 -0.968 0.000 0.845 226 R HN 0.293 nan 8.270 nan 0.000 0.430 227 K N 1.028 121.324 120.400 -0.173 0.000 2.034 227 K HA -0.055 4.264 4.320 -0.001 0.000 0.225 227 K C -0.887 175.681 176.600 -0.053 0.000 1.190 227 K CA 0.804 57.030 56.287 -0.103 0.000 1.152 227 K CB -0.530 31.931 32.500 -0.066 0.000 1.300 227 K HN 0.473 nan 8.250 nan 0.000 0.268 228 N N 1.413 120.089 118.700 -0.040 0.000 2.565 228 N HA -0.133 4.606 4.740 -0.001 0.000 0.236 228 N C -1.087 174.436 175.510 0.021 0.000 1.542 228 N CA 0.332 53.377 53.050 -0.009 0.000 2.933 228 N CB -0.144 38.341 38.487 -0.003 0.000 1.489 228 N HN 0.550 nan 8.380 nan 0.000 1.057 229 K N -0.140 120.290 120.400 0.050 0.000 3.078 229 K HA -0.255 4.064 4.320 -0.001 0.000 0.261 229 K C -0.549 176.115 176.600 0.107 0.000 0.947 229 K CA 1.095 57.453 56.287 0.117 0.000 0.702 229 K CB -2.749 29.792 32.500 0.069 0.000 1.318 229 K HN 0.232 nan 8.250 nan 0.000 0.473 230 C N 0.292 119.663 119.300 0.119 0.000 2.644 230 C HA 0.525 4.984 4.460 -0.001 0.000 0.330 230 C C 0.710 175.749 174.990 0.082 0.000 1.606 230 C CA -0.618 58.452 59.018 0.086 0.000 2.115 230 C CB 0.810 28.603 27.740 0.089 0.000 1.990 230 C HN 0.745 nan 8.230 nan 0.000 0.581 231 R N -0.149 120.382 120.500 0.051 0.000 2.531 231 R HA 0.517 4.856 4.340 -0.001 0.000 0.293 231 R C -0.786 175.530 176.300 0.026 0.000 1.124 231 R CA 0.089 56.187 56.100 -0.003 0.000 0.945 231 R CB 0.982 31.273 30.300 -0.014 0.000 1.195 231 R HN 1.008 nan 8.270 nan 0.000 0.433 232 G N 2.433 111.225 108.800 -0.014 0.000 2.658 232 G HA2 0.668 4.627 3.960 -0.001 0.000 0.292 232 G HA3 0.668 4.627 3.960 -0.001 0.000 0.292 232 G C -1.706 173.160 174.900 -0.056 0.000 1.320 232 G CA -0.518 44.647 45.100 0.108 0.000 0.933 232 G HN 0.311 nan 8.290 nan 0.000 0.476 233 F N -0.124 119.970 119.950 0.240 0.000 2.529 233 F HA 0.533 5.060 4.527 -0.001 0.000 0.320 233 F C -0.027 175.985 175.800 0.352 0.000 1.118 233 F CA -0.662 57.486 58.000 0.247 0.000 0.915 233 F CB 2.794 41.931 39.000 0.228 0.000 1.161 233 F HN 0.211 nan 8.300 nan 0.000 0.445 234 V N 5.466 125.618 119.914 0.396 0.000 2.417 234 V HA 0.590 4.709 4.120 -0.001 0.000 0.291 234 V C -0.557 175.730 176.094 0.321 0.000 1.024 234 V CA -0.673 61.773 62.300 0.242 0.000 0.861 234 V CB 1.114 32.962 31.823 0.042 0.000 0.985 234 V HN 0.635 nan 8.190 nan 0.000 0.436 235 F N 2.268 122.309 119.950 0.151 0.000 2.923 235 F HA 0.624 5.149 4.527 -0.002 0.000 0.323 235 F C -0.805 175.047 175.800 0.087 0.000 1.189 235 F CA -1.267 56.799 58.000 0.111 0.000 0.930 235 F CB 1.640 40.700 39.000 0.100 0.000 1.414 235 F HN 0.296 nan 8.300 nan 0.000 0.496 236 N N 0.318 119.199 118.700 0.302 0.000 2.426 236 N HA 0.325 5.064 4.740 -0.001 0.000 0.257 236 N C 0.495 176.118 175.510 0.187 0.000 1.002 236 N CA 0.184 53.320 53.050 0.143 0.000 0.942 236 N CB 1.665 40.236 38.487 0.140 0.000 1.112 236 N HN 0.990 nan 8.380 nan 0.000 0.499 237 G N 2.876 111.689 108.800 0.021 0.000 2.683 237 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.213 237 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.213 237 G C 1.063 176.016 174.900 0.088 0.000 1.142 237 G CA -0.042 45.091 45.100 0.055 0.000 0.793 237 G HN 0.599 nan 8.290 nan 0.000 0.534 238 N N 0.340 119.082 118.700 0.071 0.000 2.446 238 N HA -0.009 4.730 4.740 -0.001 0.000 0.179 238 N C 0.800 176.354 175.510 0.074 0.000 1.054 238 N CA 0.262 53.350 53.050 0.063 0.000 0.905 238 N CB 0.311 38.828 38.487 0.048 0.000 0.973 238 N HN 0.285 nan 8.380 nan 0.000 0.448 239 K N 1.984 122.441 120.400 0.096 0.000 2.316 239 K HA 0.280 4.599 4.320 -0.001 0.000 0.289 239 K C -0.346 176.303 176.600 0.082 0.000 1.070 239 K CA -0.328 56.009 56.287 0.083 0.000 0.928 239 K CB 0.603 33.156 32.500 0.089 0.000 1.039 239 K HN -0.026 nan 8.250 nan 0.000 0.480 240 A N 4.722 127.578 122.820 0.060 0.000 2.598 240 A HA -0.069 4.250 4.320 -0.001 0.000 0.239 240 A C 0.536 178.153 177.584 0.056 0.000 1.032 240 A CA 0.590 52.658 52.037 0.051 0.000 0.760 240 A CB -0.138 18.882 19.000 0.033 0.000 0.946 240 A HN 1.143 nan 8.150 nan 0.000 0.512 241 N N 0.801 119.541 118.700 0.067 0.000 2.962 241 N HA -0.194 4.546 4.740 -0.001 0.000 0.206 241 N C 0.941 176.502 175.510 0.085 0.000 0.907 241 N CA 1.556 54.657 53.050 0.086 0.000 1.029 241 N CB -1.569 36.952 38.487 0.056 0.000 1.009 241 N HN 0.894 nan 8.380 nan 0.000 0.587 242 N N 0.862 119.610 118.700 0.079 0.000 2.120 242 N HA -0.001 4.739 4.740 -0.001 0.000 0.188 242 N C 1.869 177.330 175.510 -0.081 0.000 1.024 242 N CA 1.489 54.546 53.050 0.010 0.000 0.852 242 N CB -0.026 38.569 38.487 0.181 0.000 1.003 242 N HN 0.342 nan 8.380 nan 0.000 0.424 243 I N -0.056 120.586 120.570 0.120 0.000 2.202 243 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 243 I C 2.192 178.314 176.117 0.007 0.000 1.091 243 I CA 0.913 62.289 61.300 0.127 0.000 1.368 243 I CB -0.353 37.766 38.000 0.198 0.000 1.058 243 I HN 0.193 nan 8.210 nan 0.000 0.410 244 Y N 2.304 122.576 120.300 -0.047 0.000 2.053 244 Y HA -0.352 4.198 4.550 0.000 0.000 0.277 244 Y C 2.511 178.331 175.900 -0.132 0.000 1.159 244 Y CA 1.863 59.923 58.100 -0.068 0.000 1.125 244 Y CB -0.325 38.103 38.460 -0.053 0.000 0.969 244 Y HN -0.034 nan 8.280 nan 0.000 0.492 245 K N -0.048 120.231 120.400 -0.201 0.000 2.032 245 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 245 K C 2.369 178.714 176.600 -0.425 0.000 1.048 245 K CA 1.428 57.515 56.287 -0.334 0.000 0.927 245 K CB -0.514 31.863 32.500 -0.205 0.000 0.712 245 K HN 0.447 nan 8.250 nan 0.000 0.441 246 A N 1.303 123.840 122.820 -0.473 0.000 1.898 246 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 246 A C 2.154 179.507 177.584 -0.386 0.000 1.181 246 A CA 1.191 52.875 52.037 -0.588 0.000 0.620 246 A CB -0.628 17.773 19.000 -0.998 0.000 0.819 246 A HN 0.166 nan 8.150 nan 0.000 0.442 247 L N -1.032 120.014 121.223 -0.295 0.000 2.042 247 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 247 L C 2.018 178.758 176.870 -0.217 0.000 1.076 247 L CA 0.815 55.528 54.840 -0.212 0.000 0.749 247 L CB -0.397 41.572 42.059 -0.151 0.000 0.893 247 L HN 0.292 nan 8.230 nan 0.000 0.432 248 L N -0.065 120.979 121.223 -0.297 0.000 2.633 248 L HA 0.011 4.350 4.340 -0.001 0.000 0.235 248 L C 1.429 178.208 176.870 -0.151 0.000 1.163 248 L CA 1.305 56.032 54.840 -0.189 0.000 0.859 248 L CB -0.983 40.746 42.059 -0.549 0.000 0.973 248 L HN 0.411 nan 8.230 nan 0.000 0.451 249 G N -0.341 108.326 108.800 -0.223 0.000 2.140 249 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.211 249 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.211 249 G C 0.232 174.975 174.900 -0.262 0.000 1.013 249 G CA 0.096 45.075 45.100 -0.203 0.000 0.705 249 G HN 0.420 nan 8.290 nan 0.000 0.508 250 E N 0.892 120.891 120.200 -0.335 0.000 2.055 250 E HA 0.507 4.856 4.350 -0.001 0.000 0.274 250 E C 1.183 177.507 176.600 -0.461 0.000 0.949 250 E CA -0.385 55.824 56.400 -0.318 0.000 0.775 250 E CB 1.111 30.654 29.700 -0.261 0.000 1.097 250 E HN 1.171 nan 8.360 nan 0.000 0.404 251 V N 2.603 122.208 119.914 -0.515 0.000 2.960 251 V HA -0.065 4.055 4.120 -0.001 0.000 0.282 251 V C -0.513 175.347 176.094 -0.390 0.000 1.420 251 V CA 0.399 62.302 62.300 -0.661 0.000 1.448 251 V CB 0.424 32.189 31.823 -0.096 0.000 0.886 251 V HN 0.750 nan 8.190 nan 0.000 0.522 252 E N 3.748 123.766 120.200 -0.303 0.000 2.307 252 E HA 0.551 4.900 4.350 -0.001 0.000 0.280 252 E C 0.403 177.111 176.600 0.180 0.000 0.900 252 E CA 0.326 56.653 56.400 -0.122 0.000 0.790 252 E CB 1.196 30.645 29.700 -0.419 0.000 1.261 252 E HN 1.592 nan 8.360 nan 0.000 0.405 253 G N 3.217 112.123 108.800 0.177 0.000 2.536 253 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.280 253 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.280 253 G C -0.155 174.877 174.900 0.220 0.000 1.152 253 G CA 0.298 45.525 45.100 0.212 0.000 0.970 253 G HN 0.475 nan 8.290 nan 0.000 0.549 254 T N 1.910 116.592 114.554 0.213 0.000 2.733 254 T HA 0.520 4.869 4.350 -0.001 0.000 0.294 254 T C 0.231 174.922 174.700 -0.015 0.000 0.956 254 T CA 0.328 62.481 62.100 0.088 0.000 0.987 254 T CB 1.483 70.369 68.868 0.031 0.000 0.920 254 T HN 0.662 nan 8.240 nan 0.000 0.470 255 E N 3.709 123.799 120.200 -0.184 0.000 2.331 255 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 255 E C -0.822 175.542 176.600 -0.394 0.000 1.036 255 E CA -0.475 55.560 56.400 -0.608 0.000 0.864 255 E CB 0.571 29.895 29.700 -0.628 0.000 1.035 255 E HN 0.548 nan 8.360 nan 0.000 0.408 256 I N 4.220 124.538 120.570 -0.419 0.000 2.493 256 I HA 0.170 4.339 4.170 -0.001 0.000 0.279 256 I C -0.891 175.024 176.117 -0.338 0.000 1.045 256 I CA -0.663 60.459 61.300 -0.297 0.000 1.106 256 I CB 1.540 39.447 38.000 -0.155 0.000 1.216 256 I HN 0.469 nan 8.210 nan 0.000 0.459 257 D N 7.026 127.136 120.400 -0.483 0.000 2.427 257 D HA 0.445 5.084 4.640 -0.001 0.000 0.226 257 D C -0.984 174.888 176.300 -0.713 0.000 1.076 257 D CA 0.009 53.742 54.000 -0.446 0.000 0.849 257 D CB 0.942 41.545 40.800 -0.329 0.000 1.052 257 D HN 0.085 nan 8.370 nan 0.000 0.515 258 F N 0.000 119.925 119.950 -0.041 0.000 2.286 258 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 258 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 258 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 258 F HN 0.000 nan 8.300 nan 0.000 0.574