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 2bdx_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLNIDSIIQR LLEVRGSKPG KNVQLQENEI RGLCLKSREI FLSQPILLEL DATA SEQUENCE EAPLKICGDI HGQYYDLLRL FEYGGFPPES NYLFLGDYVD RGKQSLETIC DATA SEQUENCE LLLAYKIKYP ENFFLLRGNH ECASINRIYG FYDECKRRYN IKLWKTFTDC DATA SEQUENCE FNCLPIAAIV DEKIFCCHGG LSPDLQSMEQ IRRIMRPTDV PDQGLLCDLL DATA SEQUENCE WSDPDKDVLG WGENDRGVSF TFGAEVVAKF LHKHDLDLIC RAHQVVEDGY DATA SEQUENCE EFFAKRQLVT LFSAPNYCGE FDNAGAMMSV DETLMCSFQI LKP 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.564 176.600 -0.060 0.000 0.988 6 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 6 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 7 L N 3.476 124.657 121.223 -0.071 0.000 2.292 7 L HA 0.445 4.786 4.340 0.002 0.000 0.284 7 L C -0.687 176.133 176.870 -0.083 0.000 1.065 7 L CA -0.191 54.601 54.840 -0.080 0.000 0.806 7 L CB 1.228 43.230 42.059 -0.095 0.000 1.175 7 L HN 0.224 nan 8.230 nan 0.000 0.431 8 N N 5.218 123.871 118.700 -0.078 0.000 2.602 8 N HA 0.111 4.853 4.740 0.002 0.000 0.238 8 N C 0.953 176.404 175.510 -0.097 0.000 1.084 8 N CA -0.259 52.743 53.050 -0.079 0.000 0.952 8 N CB 0.305 38.754 38.487 -0.064 0.000 1.244 8 N HN 0.541 nan 8.380 nan 0.000 0.512 9 I N 1.282 121.783 120.570 -0.117 0.000 2.179 9 I HA -0.225 3.946 4.170 0.002 0.000 0.242 9 I C 1.345 177.374 176.117 -0.147 0.000 1.088 9 I CA 1.145 62.355 61.300 -0.149 0.000 1.357 9 I CB -0.562 37.330 38.000 -0.179 0.000 1.051 9 I HN 0.436 nan 8.210 nan 0.000 0.409 10 D N 0.244 120.572 120.400 -0.121 0.000 2.178 10 D HA -0.140 4.501 4.640 0.002 0.000 0.201 10 D C 2.325 178.575 176.300 -0.084 0.000 0.980 10 D CA 1.583 55.523 54.000 -0.099 0.000 0.842 10 D CB 0.033 40.788 40.800 -0.075 0.000 0.948 10 D HN 0.330 nan 8.370 nan 0.000 0.472 11 S N -0.129 115.525 115.700 -0.078 0.000 2.425 11 S HA -0.006 4.465 4.470 0.002 0.000 0.225 11 S C 2.113 176.671 174.600 -0.069 0.000 1.024 11 S CA -0.026 58.136 58.200 -0.063 0.000 0.951 11 S CB -0.039 63.130 63.200 -0.051 0.000 0.796 11 S HN 0.115 nan 8.310 nan 0.000 0.498 12 I N 1.411 121.927 120.570 -0.090 0.000 2.179 12 I HA -0.142 4.029 4.170 0.002 0.000 0.242 12 I C 2.260 178.307 176.117 -0.116 0.000 1.088 12 I CA 1.401 62.642 61.300 -0.099 0.000 1.357 12 I CB -0.309 37.620 38.000 -0.120 0.000 1.051 12 I HN 0.331 nan 8.210 nan 0.000 0.409 13 I N -0.075 120.401 120.570 -0.156 0.000 2.226 13 I HA -0.292 3.879 4.170 0.002 0.000 0.245 13 I C 2.689 178.742 176.117 -0.107 0.000 1.100 13 I CA 1.122 62.307 61.300 -0.192 0.000 1.374 13 I CB -0.521 37.329 38.000 -0.250 0.000 1.057 13 I HN 0.375 nan 8.210 nan 0.000 0.413 14 Q N 1.648 121.402 119.800 -0.077 0.000 2.061 14 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 14 Q C 2.311 178.295 176.000 -0.028 0.000 0.984 14 Q CA 1.867 57.641 55.803 -0.048 0.000 0.846 14 Q CB -0.167 28.546 28.738 -0.041 0.000 0.902 14 Q HN 0.446 nan 8.270 nan 0.000 0.421 15 R N -0.313 120.171 120.500 -0.027 0.000 2.120 15 R HA -0.041 4.300 4.340 0.002 0.000 0.234 15 R C 2.559 178.868 176.300 0.015 0.000 1.123 15 R CA 0.988 57.085 56.100 -0.005 0.000 0.975 15 R CB -0.169 30.125 30.300 -0.010 0.000 0.866 15 R HN 0.266 nan 8.270 nan 0.000 0.446 16 L N 0.294 121.518 121.223 0.002 0.000 2.072 16 L HA -0.128 4.213 4.340 0.002 0.000 0.205 16 L C 1.974 178.932 176.870 0.146 0.000 1.079 16 L CA 1.043 55.919 54.840 0.060 0.000 0.752 16 L CB -0.165 41.904 42.059 0.015 0.000 0.906 16 L HN 0.196 nan 8.230 nan 0.000 0.436 17 L N -0.725 120.537 121.223 0.065 0.000 2.554 17 L HA -0.069 4.272 4.340 0.002 0.000 0.226 17 L C 2.198 179.088 176.870 0.033 0.000 1.137 17 L CA 0.278 55.148 54.840 0.050 0.000 0.863 17 L CB -0.328 41.712 42.059 -0.033 0.000 0.985 17 L HN 0.312 nan 8.230 nan 0.000 0.451 18 E N 0.799 121.026 120.200 0.045 0.000 2.150 18 E HA -0.165 4.186 4.350 0.002 0.000 0.193 18 E C 1.915 178.565 176.600 0.083 0.000 0.985 18 E CA 1.250 57.678 56.400 0.046 0.000 0.814 18 E CB 0.249 29.974 29.700 0.041 0.000 0.752 18 E HN 0.432 nan 8.360 nan 0.000 0.466 19 V N -0.827 119.163 119.914 0.127 0.000 3.573 19 V HA 0.145 4.266 4.120 0.002 0.000 0.270 19 V C 0.658 176.888 176.094 0.225 0.000 1.221 19 V CA 0.036 62.456 62.300 0.201 0.000 1.163 19 V CB -0.689 31.307 31.823 0.289 0.000 0.847 19 V HN 0.057 nan 8.190 nan 0.000 0.468 20 R N 1.738 122.316 120.500 0.130 0.000 2.488 20 R HA 0.294 4.635 4.340 0.002 0.000 0.317 20 R C 1.432 177.827 176.300 0.158 0.000 0.941 20 R CA 1.033 57.214 56.100 0.135 0.000 1.076 20 R CB -0.109 30.236 30.300 0.074 0.000 0.917 20 R HN 0.820 nan 8.270 nan 0.000 0.407 21 G N 2.336 111.256 108.800 0.201 0.000 2.143 21 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 21 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 21 G C -0.001 174.980 174.900 0.134 0.000 0.991 21 G CA 0.351 45.538 45.100 0.146 0.000 0.689 21 G HN 0.577 nan 8.290 nan 0.000 0.522 22 S N -0.830 114.989 115.700 0.198 0.000 2.713 22 S HA 0.566 5.037 4.470 0.002 0.000 0.277 22 S C 0.518 175.133 174.600 0.025 0.000 1.168 22 S CA -0.436 57.844 58.200 0.134 0.000 0.994 22 S CB 1.339 64.655 63.200 0.193 0.000 1.054 22 S HN 0.571 nan 8.310 nan 0.000 0.555 23 K N 2.013 122.392 120.400 -0.036 0.000 2.436 23 K HA 0.124 4.445 4.320 0.002 0.000 0.282 23 K C -2.597 173.781 176.600 -0.369 0.000 1.044 23 K CA -1.292 54.915 56.287 -0.134 0.000 1.028 23 K CB -0.095 32.363 32.500 -0.069 0.000 0.919 23 K HN 0.130 nan 8.250 nan 0.000 0.474 24 P HA 0.034 nan 4.420 nan 0.000 0.264 24 P C 0.273 177.278 177.300 -0.491 0.000 1.193 24 P CA 0.566 63.027 63.100 -1.063 0.000 0.763 24 P CB 0.921 32.305 31.700 -0.527 0.000 0.810 25 G N 2.049 110.657 108.800 -0.319 0.000 2.218 25 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 25 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 25 G C 0.206 175.192 174.900 0.144 0.000 0.994 25 G CA -0.214 44.919 45.100 0.054 0.000 0.637 25 G HN 0.678 nan 8.290 nan 0.000 0.505 26 K N 1.414 121.904 120.400 0.150 0.000 2.412 26 K HA 0.322 4.644 4.320 0.002 0.000 0.284 26 K C 0.051 176.819 176.600 0.281 0.000 1.046 26 K CA -0.386 56.022 56.287 0.201 0.000 0.999 26 K CB 0.101 32.711 32.500 0.184 0.000 0.941 26 K HN 0.193 nan 8.250 nan 0.000 0.474 27 N N 2.218 121.017 118.700 0.164 0.000 2.503 27 N HA 0.134 4.875 4.740 0.002 0.000 0.267 27 N C -1.135 174.430 175.510 0.092 0.000 1.214 27 N CA -0.407 52.713 53.050 0.117 0.000 0.959 27 N CB 1.450 39.980 38.487 0.070 0.000 1.142 27 N HN 0.231 nan 8.380 nan 0.000 0.455 28 V N 1.947 121.888 119.914 0.045 0.000 2.313 28 V HA 0.178 4.300 4.120 0.002 0.000 0.278 28 V C 0.024 176.151 176.094 0.055 0.000 1.017 28 V CA -0.656 61.664 62.300 0.034 0.000 0.823 28 V CB 0.953 32.773 31.823 -0.006 0.000 1.010 28 V HN 0.517 nan 8.190 nan 0.000 0.443 29 Q N 4.915 124.753 119.800 0.064 0.000 2.681 29 Q HA 0.450 4.791 4.340 0.002 0.000 0.222 29 Q C -0.480 175.599 176.000 0.131 0.000 1.258 29 Q CA 0.080 55.941 55.803 0.098 0.000 1.014 29 Q CB 0.247 28.989 28.738 0.006 0.000 1.384 29 Q HN 0.725 nan 8.270 nan 0.000 0.570 30 L N 1.559 122.889 121.223 0.179 0.000 2.476 30 L HA 0.131 4.472 4.340 0.002 0.000 0.264 30 L C 0.693 177.673 176.870 0.183 0.000 1.224 30 L CA -0.272 54.638 54.840 0.118 0.000 0.821 30 L CB 0.384 42.467 42.059 0.040 0.000 1.101 30 L HN 0.503 nan 8.230 nan 0.000 0.488 31 Q N 0.585 120.439 119.800 0.090 0.000 2.340 31 Q HA 0.003 4.344 4.340 0.002 0.000 0.249 31 Q C 0.837 176.859 176.000 0.038 0.000 0.957 31 Q CA -0.182 55.680 55.803 0.099 0.000 0.882 31 Q CB 1.161 29.921 28.738 0.036 0.000 1.235 31 Q HN 0.581 nan 8.270 nan 0.000 0.439 32 E N 2.528 122.769 120.200 0.068 0.000 2.130 32 E HA -0.324 4.027 4.350 0.002 0.000 0.196 32 E C 1.274 177.804 176.600 -0.118 0.000 0.998 32 E CA 1.789 58.147 56.400 -0.069 0.000 0.806 32 E CB 0.052 29.780 29.700 0.047 0.000 0.738 32 E HN 0.754 nan 8.360 nan 0.000 0.459 33 N N 0.603 119.262 118.700 -0.069 0.000 2.409 33 N HA -0.168 4.573 4.740 0.002 0.000 0.179 33 N C 1.272 176.720 175.510 -0.102 0.000 1.032 33 N CA 1.294 54.294 53.050 -0.084 0.000 0.898 33 N CB -0.244 38.209 38.487 -0.056 0.000 0.971 33 N HN 0.373 nan 8.380 nan 0.000 0.441 34 E N 0.598 120.743 120.200 -0.093 0.000 2.072 34 E HA -0.007 4.344 4.350 0.002 0.000 0.191 34 E C 2.028 178.541 176.600 -0.144 0.000 0.985 34 E CA 0.975 57.313 56.400 -0.103 0.000 0.801 34 E CB -0.048 29.607 29.700 -0.075 0.000 0.750 34 E HN 0.377 nan 8.360 nan 0.000 0.452 35 I N 0.849 121.310 120.570 -0.182 0.000 2.142 35 I HA -0.280 3.891 4.170 0.002 0.000 0.240 35 I C 2.726 178.645 176.117 -0.331 0.000 1.078 35 I CA 1.119 62.270 61.300 -0.249 0.000 1.343 35 I CB -0.261 37.550 38.000 -0.316 0.000 1.046 35 I HN 0.011 nan 8.210 nan 0.000 0.405 36 R N 1.346 121.662 120.500 -0.306 0.000 2.096 36 R HA -0.185 4.156 4.340 0.002 0.000 0.240 36 R C 2.326 178.489 176.300 -0.228 0.000 1.139 36 R CA 2.023 57.952 56.100 -0.286 0.000 0.952 36 R CB -0.819 29.355 30.300 -0.210 0.000 0.854 36 R HN 0.415 nan 8.270 nan 0.000 0.436 37 G N 0.939 109.632 108.800 -0.179 0.000 2.476 37 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 37 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 37 G C 1.457 176.258 174.900 -0.164 0.000 1.164 37 G CA 1.173 46.181 45.100 -0.152 0.000 0.768 37 G HN 0.297 nan 8.290 nan 0.000 0.560 38 L N -0.061 121.056 121.223 -0.177 0.000 2.017 38 L HA -0.139 4.202 4.340 0.002 0.000 0.208 38 L C 3.117 179.883 176.870 -0.173 0.000 1.073 38 L CA 1.038 55.779 54.840 -0.166 0.000 0.745 38 L CB -0.674 41.302 42.059 -0.138 0.000 0.894 38 L HN 0.263 nan 8.230 nan 0.000 0.432 39 C N -0.202 118.952 119.300 -0.244 0.000 2.432 39 C HA -0.143 4.318 4.460 0.002 0.000 0.277 39 C C 2.743 177.634 174.990 -0.165 0.000 1.249 39 C CA 0.582 59.451 59.018 -0.248 0.000 1.725 39 C CB -0.787 26.679 27.740 -0.458 0.000 2.028 39 C HN 0.431 nan 8.230 nan 0.000 0.477 40 L N 0.382 121.503 121.223 -0.171 0.000 2.131 40 L HA -0.088 4.253 4.340 0.002 0.000 0.206 40 L C 2.820 179.615 176.870 -0.125 0.000 1.087 40 L CA 1.287 56.050 54.840 -0.129 0.000 0.767 40 L CB -0.791 41.195 42.059 -0.122 0.000 0.917 40 L HN 0.235 nan 8.230 nan 0.000 0.441 41 K N 0.262 120.574 120.400 -0.146 0.000 2.103 41 K HA -0.101 4.220 4.320 0.002 0.000 0.204 41 K C 2.405 178.872 176.600 -0.221 0.000 1.052 41 K CA 1.406 57.599 56.287 -0.158 0.000 0.945 41 K CB -0.299 32.110 32.500 -0.153 0.000 0.722 41 K HN 0.629 nan 8.250 nan 0.000 0.443 42 S N 0.173 115.710 115.700 -0.271 0.000 2.414 42 S HA -0.079 4.392 4.470 0.002 0.000 0.227 42 S C 2.217 176.386 174.600 -0.718 0.000 1.022 42 S CA 1.073 58.950 58.200 -0.538 0.000 0.958 42 S CB -0.520 62.401 63.200 -0.465 0.000 0.797 42 S HN 0.542 nan 8.310 nan 0.000 0.493 43 R N 1.517 121.886 120.500 -0.218 0.000 2.096 43 R HA -0.157 4.185 4.340 0.002 0.000 0.240 43 R C 2.481 178.780 176.300 -0.001 0.000 1.139 43 R CA 2.040 58.173 56.100 0.055 0.000 0.952 43 R CB -0.770 29.565 30.300 0.058 0.000 0.854 43 R HN 0.591 nan 8.270 nan 0.000 0.436 44 E N 0.657 120.812 120.200 -0.076 0.000 2.085 44 E HA -0.163 4.188 4.350 0.002 0.000 0.194 44 E C 1.999 178.557 176.600 -0.070 0.000 0.994 44 E CA 1.550 57.916 56.400 -0.057 0.000 0.801 44 E CB -0.439 29.219 29.700 -0.071 0.000 0.743 44 E HN 0.596 nan 8.360 nan 0.000 0.453 45 I N -0.555 119.909 120.570 -0.178 0.000 2.226 45 I HA -0.148 4.023 4.170 0.002 0.000 0.245 45 I C 2.341 178.418 176.117 -0.067 0.000 1.100 45 I CA 1.444 62.638 61.300 -0.177 0.000 1.374 45 I CB -0.481 37.342 38.000 -0.294 0.000 1.057 45 I HN 0.244 nan 8.210 nan 0.000 0.413 46 F N 0.976 120.962 119.950 0.060 0.000 2.102 46 F HA -0.184 4.344 4.527 0.002 0.000 0.298 46 F C 2.341 178.184 175.800 0.072 0.000 1.105 46 F CA 1.275 59.324 58.000 0.082 0.000 1.239 46 F CB -1.136 37.916 39.000 0.087 0.000 0.991 46 F HN -0.036 nan 8.300 nan 0.000 0.474 47 L N -0.296 121.057 121.223 0.217 0.000 2.201 47 L HA -0.152 4.189 4.340 0.002 0.000 0.212 47 L C 2.456 179.387 176.870 0.102 0.000 1.105 47 L CA 1.393 56.316 54.840 0.138 0.000 0.775 47 L CB -0.759 41.358 42.059 0.097 0.000 0.913 47 L HN 0.259 nan 8.230 nan 0.000 0.440 48 S N -1.751 114.001 115.700 0.086 0.000 2.489 48 S HA -0.020 4.452 4.470 0.002 0.000 0.228 48 S C 0.901 175.557 174.600 0.094 0.000 0.995 48 S CA -0.009 58.233 58.200 0.070 0.000 0.934 48 S CB 0.012 63.237 63.200 0.042 0.000 0.771 48 S HN 0.406 nan 8.310 nan 0.000 0.522 49 Q N 1.648 121.530 119.800 0.135 0.000 2.226 49 Q HA 0.510 4.852 4.340 0.002 0.000 0.256 49 Q C -2.739 173.347 176.000 0.143 0.000 0.962 49 Q CA -2.628 53.271 55.803 0.161 0.000 0.887 49 Q CB 1.033 29.915 28.738 0.240 0.000 1.282 49 Q HN 0.213 nan 8.270 nan 0.000 0.449 50 P HA 0.018 nan 4.420 nan 0.000 0.270 50 P C 0.137 177.488 177.300 0.086 0.000 1.223 50 P CA 0.101 63.252 63.100 0.085 0.000 0.785 50 P CB 0.693 32.428 31.700 0.059 0.000 0.923 51 I N 0.665 121.275 120.570 0.067 0.000 2.617 51 I HA -0.065 4.106 4.170 0.002 0.000 0.256 51 I C 0.465 176.602 176.117 0.034 0.000 1.167 51 I CA 0.687 62.020 61.300 0.055 0.000 1.469 51 I CB 0.154 38.183 38.000 0.050 0.000 1.098 51 I HN 0.145 nan 8.210 nan 0.000 0.436 52 L N 2.351 123.594 121.223 0.033 0.000 2.262 52 L HA 0.395 4.736 4.340 0.002 0.000 0.288 52 L C -0.585 176.282 176.870 -0.007 0.000 1.035 52 L CA -0.257 54.592 54.840 0.016 0.000 0.820 52 L CB 0.851 42.937 42.059 0.045 0.000 1.204 52 L HN -0.051 nan 8.230 nan 0.000 0.424 53 L N 4.815 126.008 121.223 -0.050 0.000 2.380 53 L HA 0.327 4.668 4.340 0.002 0.000 0.273 53 L C 0.202 176.994 176.870 -0.130 0.000 1.138 53 L CA -0.036 54.739 54.840 -0.108 0.000 0.832 53 L CB 0.574 42.515 42.059 -0.196 0.000 1.124 53 L HN 0.576 nan 8.230 nan 0.000 0.454 54 E N 4.798 124.919 120.200 -0.132 0.000 2.207 54 E HA 0.461 4.812 4.350 0.002 0.000 0.250 54 E C -1.080 175.426 176.600 -0.157 0.000 0.890 54 E CA -0.277 56.059 56.400 -0.106 0.000 0.749 54 E CB 1.423 31.096 29.700 -0.045 0.000 1.193 54 E HN 0.426 nan 8.360 nan 0.000 0.423 55 L N 1.592 122.699 121.223 -0.194 0.000 2.313 55 L HA 0.559 4.901 4.340 0.002 0.000 0.268 55 L C 0.099 176.893 176.870 -0.127 0.000 1.010 55 L CA -0.927 53.772 54.840 -0.236 0.000 0.814 55 L CB 1.614 43.461 42.059 -0.353 0.000 1.304 55 L HN 0.364 nan 8.230 nan 0.000 0.441 56 E N 0.225 120.368 120.200 -0.094 0.000 2.266 56 E HA 0.592 4.943 4.350 0.002 0.000 0.268 56 E C -0.975 175.593 176.600 -0.053 0.000 0.879 56 E CA -0.857 55.510 56.400 -0.056 0.000 0.762 56 E CB 2.380 32.063 29.700 -0.029 0.000 1.199 56 E HN 0.658 nan 8.360 nan 0.000 0.422 57 A N 3.139 125.925 122.820 -0.057 0.000 2.366 57 A HA 0.390 4.711 4.320 0.002 0.000 0.249 57 A C -2.050 175.502 177.584 -0.053 0.000 1.084 57 A CA -0.926 51.072 52.037 -0.066 0.000 0.794 57 A CB -0.368 18.588 19.000 -0.072 0.000 1.034 57 A HN 0.377 nan 8.150 nan 0.000 0.491 58 P HA 0.524 nan 4.420 nan 0.000 0.278 58 P C -1.203 176.027 177.300 -0.117 0.000 1.238 58 P CA -0.136 62.906 63.100 -0.097 0.000 0.794 58 P CB 1.096 32.738 31.700 -0.098 0.000 0.955 59 L N 1.467 122.591 121.223 -0.165 0.000 2.611 59 L HA 0.361 4.702 4.340 0.002 0.000 0.260 59 L C -1.154 175.546 176.870 -0.283 0.000 0.924 59 L CA -0.429 54.293 54.840 -0.196 0.000 0.901 59 L CB 1.983 43.959 42.059 -0.138 0.000 1.369 59 L HN 0.196 nan 8.230 nan 0.000 0.415 60 K N 5.946 126.092 120.400 -0.424 0.000 2.211 60 K HA 0.594 4.915 4.320 0.002 0.000 0.275 60 K C -1.014 175.375 176.600 -0.352 0.000 1.024 60 K CA -0.400 55.613 56.287 -0.457 0.000 0.887 60 K CB 1.824 33.890 32.500 -0.724 0.000 1.084 60 K HN 0.540 nan 8.250 nan 0.000 0.463 61 I N 3.073 123.474 120.570 -0.281 0.000 2.362 61 I HA 0.250 4.421 4.170 0.002 0.000 0.289 61 I C -0.319 175.638 176.117 -0.266 0.000 0.994 61 I CA -0.851 60.299 61.300 -0.251 0.000 1.158 61 I CB 1.238 39.134 38.000 -0.173 0.000 1.315 61 I HN 0.436 nan 8.210 nan 0.000 0.451 62 C N 4.458 123.518 119.300 -0.400 0.000 2.456 62 C HA 0.769 5.231 4.460 0.002 0.000 0.325 62 C C 1.115 175.996 174.990 -0.182 0.000 1.217 62 C CA -0.501 58.307 59.018 -0.350 0.000 1.687 62 C CB 0.967 28.322 27.740 -0.641 0.000 2.270 62 C HN 0.966 nan 8.230 nan 0.000 0.499 63 G N 0.878 109.610 108.800 -0.113 0.000 2.582 63 G HA2 0.408 4.369 3.960 0.002 0.000 0.232 63 G HA3 0.408 4.369 3.960 0.002 0.000 0.232 63 G C -0.771 174.023 174.900 -0.176 0.000 1.458 63 G CA -0.252 44.788 45.100 -0.101 0.000 1.062 63 G HN 0.745 nan 8.290 nan 0.000 0.566 64 D N -0.036 120.157 120.400 -0.345 0.000 2.488 64 D HA 0.090 4.731 4.640 0.002 0.000 0.238 64 D C 1.124 177.090 176.300 -0.557 0.000 1.138 64 D CA -0.070 53.600 54.000 -0.550 0.000 0.873 64 D CB 1.265 41.626 40.800 -0.732 0.000 1.183 64 D HN 0.017 nan 8.370 nan 0.000 0.458 65 I N 1.007 121.343 120.570 -0.391 0.000 3.300 65 I HA -0.056 4.115 4.170 0.002 0.000 0.279 65 I C 0.584 176.656 176.117 -0.075 0.000 1.172 65 I CA 0.298 61.496 61.300 -0.170 0.000 1.431 65 I CB -0.736 37.264 38.000 -0.000 0.000 1.240 65 I HN 0.480 nan 8.210 nan 0.000 0.453 66 H N 1.815 120.824 119.070 -0.101 0.000 2.604 66 H HA -0.169 4.388 4.556 0.002 0.000 0.321 66 H C 1.537 176.898 175.328 0.054 0.000 1.132 66 H CA 0.840 56.867 56.048 -0.036 0.000 1.129 66 H CB -1.629 28.181 29.762 0.079 0.000 1.526 66 H HN 0.619 nan 8.280 nan 0.000 0.415 67 G N 0.791 109.667 108.800 0.127 0.000 2.187 67 G HA2 -0.363 3.598 3.960 0.002 0.000 0.261 67 G HA3 -0.363 3.598 3.960 0.002 0.000 0.261 67 G C 0.425 175.449 174.900 0.206 0.000 1.000 67 G CA 0.638 45.833 45.100 0.160 0.000 0.718 67 G HN 0.620 nan 8.290 nan 0.000 0.519 68 Q N -0.482 119.437 119.800 0.198 0.000 2.844 68 Q HA 0.355 4.696 4.340 0.002 0.000 0.235 68 Q C 1.065 177.201 176.000 0.228 0.000 1.336 68 Q CA -0.757 55.176 55.803 0.216 0.000 1.026 68 Q CB 0.109 28.960 28.738 0.187 0.000 1.513 68 Q HN 0.549 nan 8.270 nan 0.000 0.577 69 Y N 1.040 121.420 120.300 0.133 0.000 2.224 69 Y HA -0.295 4.257 4.550 0.002 0.000 0.289 69 Y C 0.846 176.730 175.900 -0.026 0.000 1.146 69 Y CA 1.723 59.846 58.100 0.039 0.000 1.182 69 Y CB 0.126 38.587 38.460 0.001 0.000 0.983 69 Y HN 0.490 nan 8.280 nan 0.000 0.524 70 Y N 0.068 120.369 120.300 0.002 0.000 2.373 70 Y HA -0.163 4.389 4.550 0.002 0.000 0.293 70 Y C 2.218 178.090 175.900 -0.047 0.000 1.129 70 Y CA 1.414 59.472 58.100 -0.069 0.000 1.226 70 Y CB -0.271 38.212 38.460 0.038 0.000 1.000 70 Y HN 0.150 nan 8.280 nan 0.000 0.549 71 D N -0.341 120.126 120.400 0.113 0.000 2.183 71 D HA -0.117 4.524 4.640 0.002 0.000 0.203 71 D C 2.124 178.402 176.300 -0.038 0.000 0.969 71 D CA 0.669 54.704 54.000 0.057 0.000 0.842 71 D CB -0.211 40.641 40.800 0.087 0.000 0.957 71 D HN 0.280 nan 8.370 nan 0.000 0.484 72 L N 0.798 121.964 121.223 -0.095 0.000 2.093 72 L HA -0.089 4.252 4.340 0.002 0.000 0.208 72 L C 2.135 178.825 176.870 -0.300 0.000 1.085 72 L CA 1.284 55.992 54.840 -0.221 0.000 0.755 72 L CB -0.455 41.515 42.059 -0.149 0.000 0.904 72 L HN -0.034 nan 8.230 nan 0.000 0.435 73 L N -0.907 120.176 121.223 -0.233 0.000 2.046 73 L HA -0.177 4.164 4.340 0.002 0.000 0.208 73 L C 2.778 179.661 176.870 0.021 0.000 1.077 73 L CA 1.162 55.965 54.840 -0.063 0.000 0.747 73 L CB -0.586 41.375 42.059 -0.163 0.000 0.896 73 L HN 0.237 nan 8.230 nan 0.000 0.432 74 R N -0.008 120.498 120.500 0.010 0.000 2.096 74 R HA -0.130 4.211 4.340 0.002 0.000 0.235 74 R C 2.294 178.615 176.300 0.035 0.000 1.127 74 R CA 1.130 57.261 56.100 0.052 0.000 0.968 74 R CB -0.410 29.924 30.300 0.057 0.000 0.861 74 R HN 0.373 nan 8.270 nan 0.000 0.440 75 L N -0.309 120.874 121.223 -0.066 0.000 2.017 75 L HA -0.190 4.151 4.340 0.002 0.000 0.208 75 L C 2.239 179.059 176.870 -0.083 0.000 1.073 75 L CA 1.333 56.121 54.840 -0.086 0.000 0.745 75 L CB -0.405 41.511 42.059 -0.239 0.000 0.894 75 L HN 0.081 nan 8.230 nan 0.000 0.432 76 F N 0.501 120.311 119.950 -0.233 0.000 2.171 76 F HA -0.189 4.339 4.527 0.002 0.000 0.300 76 F C 2.499 178.025 175.800 -0.456 0.000 1.090 76 F CA 0.998 58.635 58.000 -0.605 0.000 1.293 76 F CB -0.722 37.400 39.000 -1.464 0.000 1.013 76 F HN 0.122 nan 8.300 nan 0.000 0.486 77 E N -1.170 119.052 120.200 0.037 0.000 2.058 77 E HA -0.275 4.076 4.350 0.002 0.000 0.194 77 E C 2.069 178.852 176.600 0.306 0.000 0.997 77 E CA 1.508 58.090 56.400 0.303 0.000 0.801 77 E CB -0.418 29.446 29.700 0.275 0.000 0.746 77 E HN 0.329 nan 8.360 nan 0.000 0.450 78 Y N 0.267 120.625 120.300 0.097 0.000 2.220 78 Y HA 0.023 4.574 4.550 0.002 0.000 0.291 78 Y C 2.236 178.188 175.900 0.087 0.000 1.129 78 Y CA 1.416 59.565 58.100 0.081 0.000 1.161 78 Y CB -0.441 38.052 38.460 0.055 0.000 0.997 78 Y HN -0.002 nan 8.280 nan 0.000 0.522 79 G N -1.193 107.724 108.800 0.194 0.000 2.939 79 G HA2 0.338 4.299 3.960 0.002 0.000 0.210 79 G HA3 0.338 4.299 3.960 0.002 0.000 0.210 79 G C 0.281 175.282 174.900 0.168 0.000 1.160 79 G CA 0.370 45.535 45.100 0.108 0.000 0.770 79 G HN 0.685 nan 8.290 nan 0.000 0.543 80 G N -0.458 108.482 108.800 0.234 0.000 3.307 80 G HA2 -0.112 3.849 3.960 0.002 0.000 0.686 80 G HA3 -0.112 3.849 3.960 0.002 0.000 0.686 80 G C -0.360 174.709 174.900 0.281 0.000 0.983 80 G CA -0.923 44.323 45.100 0.242 0.000 0.804 80 G HN 0.233 nan 8.290 nan 0.000 0.531 81 F N 3.449 123.468 119.950 0.115 0.000 2.572 81 F HA 0.344 4.872 4.527 0.002 0.000 0.370 81 F C -0.915 174.742 175.800 -0.239 0.000 1.103 81 F CA -0.830 57.092 58.000 -0.130 0.000 1.286 81 F CB 0.571 39.508 39.000 -0.105 0.000 1.105 81 F HN 0.305 nan 8.300 nan 0.000 0.583 82 P HA -0.054 nan 4.420 nan 0.000 0.264 82 P C -2.058 174.928 177.300 -0.524 0.000 1.179 82 P CA -0.665 62.130 63.100 -0.509 0.000 0.763 82 P CB 0.068 31.181 31.700 -0.978 0.000 0.806 83 P HA 0.072 nan 4.420 nan 0.000 0.258 83 P C 0.932 178.083 177.300 -0.248 0.000 1.416 83 P CA 0.280 62.986 63.100 -0.656 0.000 0.927 83 P CB 0.135 31.342 31.700 -0.821 0.000 1.444 84 E N 0.454 120.575 120.200 -0.131 0.000 2.153 84 E HA -0.035 4.316 4.350 0.002 0.000 0.194 84 E C -0.152 176.424 176.600 -0.041 0.000 0.988 84 E CA 0.771 57.144 56.400 -0.045 0.000 0.811 84 E CB 0.274 29.987 29.700 0.021 0.000 0.746 84 E HN 0.181 nan 8.360 nan 0.000 0.466 85 S N -0.448 115.239 115.700 -0.022 0.000 2.570 85 S HA 0.351 4.823 4.470 0.002 0.000 0.286 85 S C -0.946 173.594 174.600 -0.100 0.000 1.099 85 S CA -0.860 57.267 58.200 -0.121 0.000 0.913 85 S CB 1.700 64.738 63.200 -0.270 0.000 1.085 85 S HN 0.159 nan 8.310 nan 0.000 0.480 86 N N 0.387 118.991 118.700 -0.161 0.000 2.530 86 N HA 0.471 5.212 4.740 0.002 0.000 0.277 86 N C -1.548 173.823 175.510 -0.232 0.000 1.168 86 N CA -0.148 52.873 53.050 -0.048 0.000 0.979 86 N CB 0.521 39.016 38.487 0.013 0.000 1.141 86 N HN 0.485 nan 8.380 nan 0.000 0.459 87 Y N 0.585 120.907 120.300 0.037 0.000 2.442 87 Y HA 0.498 5.049 4.550 0.002 0.000 0.344 87 Y C -0.885 174.958 175.900 -0.095 0.000 0.976 87 Y CA -1.051 56.982 58.100 -0.113 0.000 1.040 87 Y CB 1.567 39.959 38.460 -0.113 0.000 1.228 87 Y HN 0.314 nan 8.280 nan 0.000 0.451 88 L N 4.187 125.395 121.223 -0.026 0.000 2.349 88 L HA 0.641 4.982 4.340 0.002 0.000 0.278 88 L C -1.962 174.830 176.870 -0.129 0.000 0.996 88 L CA -0.650 54.201 54.840 0.018 0.000 0.825 88 L CB 0.343 42.386 42.059 -0.028 0.000 1.243 88 L HN 0.392 nan 8.230 nan 0.000 0.412 89 F N 4.981 124.933 119.950 0.003 0.000 2.421 89 F HA 0.429 4.957 4.527 0.002 0.000 0.337 89 F C 0.864 176.710 175.800 0.078 0.000 1.105 89 F CA -0.519 57.519 58.000 0.064 0.000 1.049 89 F CB 1.570 40.657 39.000 0.145 0.000 1.139 89 F HN 0.352 nan 8.300 nan 0.000 0.479 90 L N 2.837 124.152 121.223 0.153 0.000 2.653 90 L HA 0.411 4.752 4.340 0.002 0.000 0.231 90 L C 0.838 177.712 176.870 0.006 0.000 1.153 90 L CA 0.106 54.979 54.840 0.055 0.000 0.933 90 L CB -0.887 41.172 42.059 0.001 0.000 1.175 90 L HN 0.919 nan 8.230 nan 0.000 0.473 91 G N -0.403 108.255 108.800 -0.237 0.000 2.498 91 G HA2 -0.134 3.828 3.960 0.002 0.000 0.651 91 G HA3 -0.134 3.828 3.960 0.002 0.000 0.651 91 G C -0.788 173.390 174.900 -1.203 0.000 1.284 91 G CA -0.716 43.823 45.100 -0.934 0.000 0.950 91 G HN 0.153 nan 8.290 nan 0.000 0.511 92 D N -1.466 118.163 120.400 -1.286 0.000 2.828 92 D HA -0.146 4.496 4.640 0.002 0.000 0.241 92 D C 0.737 176.423 176.300 -1.023 0.000 1.142 92 D CA 1.583 54.956 54.000 -1.046 0.000 0.755 92 D CB -1.104 39.172 40.800 -0.873 0.000 1.014 92 D HN 0.649 nan 8.370 nan 0.000 0.420 93 Y N -1.290 118.713 120.300 -0.495 0.000 2.448 93 Y HA 0.122 4.673 4.550 0.002 0.000 0.289 93 Y C 1.737 177.444 175.900 -0.323 0.000 1.114 93 Y CA 0.519 58.396 58.100 -0.371 0.000 1.235 93 Y CB 0.083 38.351 38.460 -0.319 0.000 1.045 93 Y HN 0.263 nan 8.280 nan 0.000 0.554 94 V N -3.433 116.321 119.914 -0.266 0.000 3.166 94 V HA 0.662 4.783 4.120 0.002 0.000 0.317 94 V C -0.817 175.316 176.094 0.064 0.000 1.136 94 V CA -1.347 60.830 62.300 -0.205 0.000 1.035 94 V CB 1.892 33.306 31.823 -0.682 0.000 1.110 94 V HN 0.152 nan 8.190 nan 0.000 0.450 95 D N 0.253 120.772 120.400 0.199 0.000 10.746 95 D HA -0.079 4.562 4.640 0.002 0.000 0.347 95 D C 0.801 177.237 176.300 0.227 0.000 3.135 95 D CA 0.680 54.863 54.000 0.305 0.000 2.657 95 D CB -0.201 40.846 40.800 0.412 0.000 1.219 95 D HN 1.029 nan 8.370 nan 0.000 0.943 96 R N -1.793 118.807 120.500 0.168 0.000 1.364 96 R HA -0.190 4.151 4.340 0.002 0.000 0.054 96 R C 1.125 177.466 176.300 0.068 0.000 0.950 96 R CA 2.205 58.333 56.100 0.047 0.000 1.972 96 R CB -2.012 28.203 30.300 -0.141 0.000 0.282 96 R HN 0.717 nan 8.270 nan 0.000 0.723 97 G N 0.630 109.513 108.800 0.139 0.000 2.616 97 G HA2 0.336 4.297 3.960 0.002 0.000 0.268 97 G HA3 0.336 4.297 3.960 0.002 0.000 0.268 97 G C 0.643 175.635 174.900 0.154 0.000 1.213 97 G CA 0.069 45.258 45.100 0.150 0.000 0.926 97 G HN 0.247 nan 8.290 nan 0.000 0.523 98 K N -0.998 119.494 120.400 0.155 0.000 2.379 98 K HA 0.076 4.397 4.320 0.002 0.000 0.194 98 K C 0.914 177.614 176.600 0.167 0.000 1.031 98 K CA 0.555 56.930 56.287 0.146 0.000 1.037 98 K CB 0.413 32.987 32.500 0.123 0.000 0.824 98 K HN 0.409 nan 8.250 nan 0.000 0.516 99 Q N -0.221 119.694 119.800 0.191 0.000 2.506 99 Q HA 0.213 4.555 4.340 0.002 0.000 0.380 99 Q C 0.051 176.138 176.000 0.146 0.000 0.867 99 Q CA -0.210 55.696 55.803 0.171 0.000 1.093 99 Q CB 1.433 30.291 28.738 0.201 0.000 1.388 99 Q HN 0.034 nan 8.270 nan 0.000 0.400 100 S N 0.255 116.060 115.700 0.175 0.000 2.387 100 S HA -0.173 4.298 4.470 0.002 0.000 0.230 100 S C 1.661 176.328 174.600 0.111 0.000 1.035 100 S CA 1.229 59.509 58.200 0.134 0.000 1.014 100 S CB 0.063 63.387 63.200 0.207 0.000 0.836 100 S HN 0.490 nan 8.310 nan 0.000 0.466 101 L N 0.794 122.136 121.223 0.198 0.000 2.005 101 L HA -0.134 4.208 4.340 0.002 0.000 0.207 101 L C 2.563 179.450 176.870 0.030 0.000 1.072 101 L CA 1.325 56.273 54.840 0.180 0.000 0.744 101 L CB -0.514 41.691 42.059 0.244 0.000 0.895 101 L HN 0.195 nan 8.230 nan 0.000 0.433 102 E N -0.479 119.641 120.200 -0.134 0.000 2.118 102 E HA -0.178 4.173 4.350 0.002 0.000 0.195 102 E C 2.083 178.461 176.600 -0.370 0.000 0.992 102 E CA 1.783 57.901 56.400 -0.470 0.000 0.804 102 E CB -0.348 28.650 29.700 -1.169 0.000 0.741 102 E HN 0.380 nan 8.360 nan 0.000 0.458 103 T N 0.761 115.241 114.554 -0.123 0.000 2.622 103 T HA -0.168 4.184 4.350 0.002 0.000 0.266 103 T C 1.866 176.583 174.700 0.028 0.000 1.047 103 T CA 1.250 63.427 62.100 0.128 0.000 1.159 103 T CB -0.322 68.630 68.868 0.141 0.000 0.863 103 T HN 0.069 nan 8.240 nan 0.000 0.422 104 I N 0.678 121.244 120.570 -0.007 0.000 2.315 104 I HA -0.069 4.102 4.170 0.002 0.000 0.248 104 I C 2.357 178.512 176.117 0.064 0.000 1.117 104 I CA 0.622 61.922 61.300 -0.000 0.000 1.404 104 I CB -0.531 37.483 38.000 0.023 0.000 1.071 104 I HN 0.298 nan 8.210 nan 0.000 0.419 105 C N -0.227 119.116 119.300 0.070 0.000 2.429 105 C HA -0.124 4.337 4.460 0.002 0.000 0.277 105 C C 2.662 177.615 174.990 -0.063 0.000 1.262 105 C CA 0.827 59.864 59.018 0.031 0.000 1.733 105 C CB -1.277 26.465 27.740 0.004 0.000 2.010 105 C HN 0.597 nan 8.230 nan 0.000 0.483 106 L N 0.706 121.894 121.223 -0.059 0.000 2.017 106 L HA -0.087 4.254 4.340 0.002 0.000 0.208 106 L C 2.327 179.088 176.870 -0.183 0.000 1.073 106 L CA 1.863 56.631 54.840 -0.120 0.000 0.745 106 L CB -0.752 41.375 42.059 0.114 0.000 0.894 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 L N -1.352 119.837 121.223 -0.056 0.000 2.046 107 L HA -0.238 4.103 4.340 0.002 0.000 0.208 107 L C 2.490 179.360 176.870 0.000 0.000 1.077 107 L CA 1.193 56.030 54.840 -0.005 0.000 0.747 107 L CB -0.658 41.269 42.059 -0.219 0.000 0.896 107 L HN 0.288 nan 8.230 nan 0.000 0.432 108 L N -0.418 120.794 121.223 -0.018 0.000 2.141 108 L HA -0.148 4.193 4.340 0.002 0.000 0.209 108 L C 2.875 179.674 176.870 -0.119 0.000 1.094 108 L CA 0.927 55.771 54.840 0.006 0.000 0.763 108 L CB -0.724 41.372 42.059 0.061 0.000 0.908 108 L HN 0.244 nan 8.230 nan 0.000 0.437 109 A N -0.621 122.076 122.820 -0.205 0.000 1.898 109 A HA -0.214 4.108 4.320 0.002 0.000 0.216 109 A C 2.030 179.402 177.584 -0.352 0.000 1.181 109 A CA 1.277 53.137 52.037 -0.294 0.000 0.620 109 A CB -0.722 18.065 19.000 -0.354 0.000 0.819 109 A HN 0.311 nan 8.150 nan 0.000 0.442 110 Y N 0.069 120.098 120.300 -0.451 0.000 2.274 110 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 110 Y C 2.342 177.886 175.900 -0.593 0.000 1.145 110 Y CA 1.526 59.204 58.100 -0.702 0.000 1.203 110 Y CB -0.436 37.170 38.460 -1.423 0.000 0.984 110 Y HN 0.331 nan 8.280 nan 0.000 0.533 111 K N 0.718 120.997 120.400 -0.202 0.000 2.057 111 K HA -0.103 4.218 4.320 0.002 0.000 0.206 111 K C 1.764 178.290 176.600 -0.125 0.000 1.050 111 K CA 1.428 57.722 56.287 0.012 0.000 0.935 111 K CB -0.618 31.961 32.500 0.132 0.000 0.715 111 K HN 0.307 nan 8.250 nan 0.000 0.439 112 I N 0.214 120.669 120.570 -0.192 0.000 2.202 112 I HA -0.211 3.960 4.170 0.002 0.000 0.242 112 I C 2.206 178.180 176.117 -0.238 0.000 1.091 112 I CA 1.049 62.221 61.300 -0.213 0.000 1.368 112 I CB -0.235 37.638 38.000 -0.212 0.000 1.058 112 I HN 0.093 nan 8.210 nan 0.000 0.410 113 K N 1.030 121.229 120.400 -0.335 0.000 2.026 113 K HA -0.121 4.201 4.320 0.002 0.000 0.208 113 K C 0.003 176.229 176.600 -0.623 0.000 1.048 113 K CA 1.621 57.565 56.287 -0.571 0.000 0.929 113 K CB -0.136 31.877 32.500 -0.812 0.000 0.713 113 K HN 0.275 nan 8.250 nan 0.000 0.439 114 Y N 0.054 120.309 120.300 -0.075 0.000 2.747 114 Y HA 0.308 4.859 4.550 0.002 0.000 0.362 114 Y C -2.061 173.792 175.900 -0.077 0.000 1.026 114 Y CA -2.669 55.397 58.100 -0.056 0.000 1.135 114 Y CB 1.234 39.670 38.460 -0.041 0.000 1.175 114 Y HN 0.139 nan 8.280 nan 0.000 0.643 115 P HA -0.070 nan 4.420 nan 0.000 0.233 115 P C 0.480 177.669 177.300 -0.185 0.000 1.167 115 P CA 1.247 64.293 63.100 -0.090 0.000 0.770 115 P CB 0.625 32.285 31.700 -0.068 0.000 0.837 116 E N -0.965 119.193 120.200 -0.071 0.000 2.498 116 E HA 0.148 4.499 4.350 0.002 0.000 0.203 116 E C 0.694 177.332 176.600 0.063 0.000 1.013 116 E CA 0.092 56.518 56.400 0.044 0.000 0.927 116 E CB 0.028 29.815 29.700 0.145 0.000 1.012 116 E HN 0.410 nan 8.360 nan 0.000 0.482 117 N N -0.175 118.490 118.700 -0.057 0.000 2.143 117 N HA 0.105 4.846 4.740 0.002 0.000 0.222 117 N C -0.865 174.731 175.510 0.143 0.000 1.264 117 N CA 0.006 53.115 53.050 0.100 0.000 0.897 117 N CB 1.250 39.786 38.487 0.081 0.000 1.092 117 N HN -0.027 nan 8.380 nan 0.000 0.516 118 F N 0.863 120.596 119.950 -0.360 0.000 2.607 118 F HA 0.465 4.993 4.527 0.002 0.000 0.322 118 F C -1.746 173.826 175.800 -0.380 0.000 1.176 118 F CA -0.767 57.175 58.000 -0.096 0.000 0.977 118 F CB 1.020 40.056 39.000 0.061 0.000 1.242 118 F HN -0.267 nan 8.300 nan 0.000 0.465 119 F N 5.811 125.784 119.950 0.038 0.000 2.578 119 F HA 0.728 5.256 4.527 0.002 0.000 0.311 119 F C -1.228 174.639 175.800 0.111 0.000 1.094 119 F CA -0.906 57.177 58.000 0.139 0.000 0.923 119 F CB 2.191 41.251 39.000 0.100 0.000 1.230 119 F HN 0.141 nan 8.300 nan 0.000 0.450 120 L N 3.986 125.423 121.223 0.356 0.000 2.409 120 L HA 0.550 4.891 4.340 0.002 0.000 0.272 120 L C -0.895 176.086 176.870 0.186 0.000 0.980 120 L CA -0.558 54.444 54.840 0.270 0.000 0.826 120 L CB 1.983 44.133 42.059 0.153 0.000 1.268 120 L HN 0.491 nan 8.230 nan 0.000 0.407 121 L N 2.085 123.418 121.223 0.183 0.000 2.416 121 L HA 0.521 4.862 4.340 0.002 0.000 0.262 121 L C 0.460 177.306 176.870 -0.040 0.000 1.093 121 L CA -0.716 54.144 54.840 0.034 0.000 0.801 121 L CB 1.229 43.282 42.059 -0.010 0.000 1.191 121 L HN 0.593 nan 8.230 nan 0.000 0.459 122 R N 0.023 120.444 120.500 -0.133 0.000 2.389 122 R HA 0.368 4.709 4.340 0.002 0.000 0.295 122 R C -0.090 175.975 176.300 -0.391 0.000 1.075 122 R CA -0.053 55.906 56.100 -0.235 0.000 1.005 122 R CB 0.972 31.168 30.300 -0.174 0.000 0.987 122 R HN 0.816 nan 8.270 nan 0.000 0.452 123 G N 1.339 109.738 108.800 -0.668 0.000 2.601 123 G HA2 0.016 3.978 3.960 0.002 0.000 0.317 123 G HA3 0.016 3.978 3.960 0.002 0.000 0.317 123 G C 0.493 174.921 174.900 -0.787 0.000 1.246 123 G CA -0.665 43.753 45.100 -1.135 0.000 1.012 123 G HN 0.811 nan 8.290 nan 0.000 0.494 124 N N -1.099 117.092 118.700 -0.849 0.000 2.459 124 N HA -0.121 4.620 4.740 0.002 0.000 0.181 124 N C 0.976 176.174 175.510 -0.519 0.000 1.046 124 N CA 0.918 53.536 53.050 -0.720 0.000 0.904 124 N CB -0.262 37.378 38.487 -1.413 0.000 0.964 124 N HN 0.634 nan 8.380 nan 0.000 0.444 125 H N -0.097 118.702 119.070 -0.453 0.000 2.539 125 H HA 0.148 4.705 4.556 0.002 0.000 0.267 125 H C 0.122 175.255 175.328 -0.326 0.000 0.982 125 H CA 0.270 56.158 56.048 -0.265 0.000 1.146 125 H CB 0.528 30.186 29.762 -0.172 0.000 1.382 125 H HN 0.283 nan 8.280 nan 0.000 0.577 126 E N 0.653 120.604 120.200 -0.416 0.000 2.320 126 E HA 0.140 4.491 4.350 0.002 0.000 0.234 126 E C -0.771 175.766 176.600 -0.106 0.000 1.290 126 E CA -0.063 55.992 56.400 -0.576 0.000 1.545 126 E CB -0.134 29.086 29.700 -0.799 0.000 1.379 126 E HN 0.196 nan 8.360 nan 0.000 0.437 127 C N -0.240 119.079 119.300 0.031 0.000 2.482 127 C HA 0.570 5.032 4.460 0.002 0.000 0.317 127 C C 1.795 176.935 174.990 0.250 0.000 1.197 127 C CA -0.761 58.338 59.018 0.135 0.000 1.432 127 C CB 1.240 29.046 27.740 0.110 0.000 2.062 127 C HN 0.551 nan 8.230 nan 0.000 0.471 128 A N 2.578 125.552 122.820 0.257 0.000 1.917 128 A HA -0.183 4.138 4.320 0.002 0.000 0.219 128 A C 2.222 180.105 177.584 0.499 0.000 1.182 128 A CA 2.708 54.959 52.037 0.357 0.000 0.633 128 A CB -0.655 18.439 19.000 0.156 0.000 0.819 128 A HN 1.151 nan 8.150 nan 0.000 0.448 129 S N -0.612 115.283 115.700 0.326 0.000 2.402 129 S HA -0.056 4.415 4.470 0.002 0.000 0.229 129 S C 1.746 176.515 174.600 0.282 0.000 1.021 129 S CA 1.274 59.638 58.200 0.273 0.000 0.974 129 S CB -0.361 62.955 63.200 0.194 0.000 0.800 129 S HN 0.368 nan 8.310 nan 0.000 0.484 130 I N 3.825 124.567 120.570 0.287 0.000 2.339 130 I HA -0.026 4.145 4.170 0.002 0.000 0.245 130 I C 2.167 178.520 176.117 0.392 0.000 1.096 130 I CA 1.439 62.901 61.300 0.270 0.000 1.408 130 I CB -1.632 36.370 38.000 0.004 0.000 1.092 130 I HN 0.502 nan 8.210 nan 0.000 0.423 131 N N 1.312 120.280 118.700 0.447 0.000 2.494 131 N HA -0.188 4.554 4.740 0.002 0.000 0.182 131 N C 1.737 177.612 175.510 0.608 0.000 1.076 131 N CA 0.641 54.057 53.050 0.610 0.000 0.908 131 N CB -0.655 38.251 38.487 0.698 0.000 0.967 131 N HN 0.267 nan 8.380 nan 0.000 0.449 132 R N 0.522 121.314 120.500 0.486 0.000 2.092 132 R HA 0.074 4.415 4.340 0.002 0.000 0.231 132 R C 1.468 177.738 176.300 -0.050 0.000 1.119 132 R CA 1.336 57.467 56.100 0.052 0.000 0.970 132 R CB -0.126 30.179 30.300 0.007 0.000 0.864 132 R HN 0.344 nan 8.270 nan 0.000 0.440 133 I N -1.315 119.301 120.570 0.077 0.000 2.494 133 I HA -0.110 4.061 4.170 0.002 0.000 0.250 133 I C 1.055 177.118 176.117 -0.090 0.000 1.112 133 I CA 0.670 61.927 61.300 -0.072 0.000 1.438 133 I CB -0.014 37.902 38.000 -0.140 0.000 1.111 133 I HN 0.103 nan 8.210 nan 0.000 0.431 134 Y N 0.826 121.219 120.300 0.155 0.000 2.461 134 Y HA 0.277 4.828 4.550 0.002 0.000 0.277 134 Y C 1.645 177.660 175.900 0.192 0.000 1.182 134 Y CA 0.568 58.777 58.100 0.182 0.000 1.276 134 Y CB 0.683 39.309 38.460 0.276 0.000 1.087 134 Y HN 0.269 nan 8.280 nan 0.000 0.519 135 G N -1.527 107.448 108.800 0.291 0.000 2.901 135 G HA2 -0.283 3.678 3.960 0.002 0.000 0.194 135 G HA3 -0.283 3.678 3.960 0.002 0.000 0.194 135 G C 0.827 175.915 174.900 0.314 0.000 1.020 135 G CA 0.068 45.318 45.100 0.249 0.000 0.787 135 G HN 0.236 nan 8.290 nan 0.000 0.477 136 F N 1.174 121.264 119.950 0.232 0.000 2.163 136 F HA 0.224 4.752 4.527 0.002 0.000 0.297 136 F C 2.185 178.100 175.800 0.193 0.000 1.094 136 F CA 1.442 59.592 58.000 0.250 0.000 1.290 136 F CB -0.472 38.750 39.000 0.369 0.000 1.017 136 F HN 0.219 nan 8.300 nan 0.000 0.483 137 Y N 1.541 121.717 120.300 -0.206 0.000 2.114 137 Y HA -0.314 4.237 4.550 0.002 0.000 0.282 137 Y C 2.257 177.933 175.900 -0.373 0.000 1.165 137 Y CA 2.393 60.035 58.100 -0.765 0.000 1.148 137 Y CB -0.760 37.103 38.460 -0.996 0.000 0.972 137 Y HN 0.081 nan 8.280 nan 0.000 0.504 138 D N -0.039 120.401 120.400 0.067 0.000 2.117 138 D HA -0.204 4.437 4.640 0.002 0.000 0.197 138 D C 2.076 178.364 176.300 -0.021 0.000 0.987 138 D CA 1.642 55.669 54.000 0.045 0.000 0.829 138 D CB -0.433 40.414 40.800 0.078 0.000 0.961 138 D HN 0.622 nan 8.370 nan 0.000 0.460 139 E N 0.068 120.278 120.200 0.016 0.000 2.077 139 E HA -0.162 4.189 4.350 0.002 0.000 0.193 139 E C 2.083 178.673 176.600 -0.017 0.000 0.989 139 E CA 1.026 57.450 56.400 0.040 0.000 0.800 139 E CB 0.053 29.846 29.700 0.154 0.000 0.746 139 E HN 0.175 nan 8.360 nan 0.000 0.452 140 C N 0.835 120.043 119.300 -0.153 0.000 2.436 140 C HA -0.100 4.361 4.460 0.002 0.000 0.277 140 C C 2.645 177.573 174.990 -0.103 0.000 1.241 140 C CA 1.000 59.944 59.018 -0.124 0.000 1.721 140 C CB -0.791 26.794 27.740 -0.258 0.000 2.043 140 C HN 0.491 nan 8.230 nan 0.000 0.472 141 K N 0.622 120.868 120.400 -0.257 0.000 2.032 141 K HA -0.224 4.097 4.320 0.002 0.000 0.209 141 K C 2.395 178.932 176.600 -0.105 0.000 1.048 141 K CA 1.582 57.737 56.287 -0.219 0.000 0.927 141 K CB -0.305 32.028 32.500 -0.279 0.000 0.712 141 K HN 0.401 nan 8.250 nan 0.000 0.441 142 R N 0.274 120.727 120.500 -0.078 0.000 2.073 142 R HA -0.109 4.232 4.340 0.002 0.000 0.234 142 R C 2.146 178.393 176.300 -0.088 0.000 1.134 142 R CA 1.763 57.829 56.100 -0.058 0.000 0.952 142 R CB 0.051 30.333 30.300 -0.030 0.000 0.850 142 R HN 0.164 nan 8.270 nan 0.000 0.433 143 R N -2.394 118.051 120.500 -0.092 0.000 2.237 143 R HA 0.107 4.448 4.340 0.002 0.000 0.195 143 R C 0.402 176.350 176.300 -0.587 0.000 0.956 143 R CA 0.577 56.521 56.100 -0.259 0.000 1.029 143 R CB 0.503 30.707 30.300 -0.161 0.000 0.972 143 R HN 0.212 nan 8.270 nan 0.000 0.493 144 Y N -0.724 119.556 120.300 -0.034 0.000 2.303 144 Y HA 0.212 4.764 4.550 0.002 0.000 0.083 144 Y C -0.399 175.472 175.900 -0.049 0.000 0.992 144 Y CA -0.823 57.261 58.100 -0.028 0.000 1.765 144 Y CB 0.305 38.762 38.460 -0.005 0.000 1.088 144 Y HN -0.042 nan 8.280 nan 0.000 0.199 145 N N -1.589 117.201 118.700 0.150 0.000 3.020 145 N HA 0.266 5.007 4.740 0.002 0.000 0.248 145 N C -0.545 174.950 175.510 -0.024 0.000 1.480 145 N CA -0.548 52.514 53.050 0.021 0.000 0.874 145 N CB 0.696 39.201 38.487 0.031 0.000 1.433 145 N HN 0.091 nan 8.380 nan 0.000 0.530 146 I N -0.190 120.335 120.570 -0.076 0.000 2.315 146 I HA -0.093 4.078 4.170 0.002 0.000 0.248 146 I C 2.128 178.315 176.117 0.116 0.000 1.117 146 I CA 1.345 62.603 61.300 -0.070 0.000 1.404 146 I CB -1.068 36.879 38.000 -0.089 0.000 1.071 146 I HN 0.800 nan 8.210 nan 0.000 0.419 147 K N 0.840 121.282 120.400 0.071 0.000 2.152 147 K HA -0.206 4.115 4.320 0.002 0.000 0.206 147 K C 2.181 178.801 176.600 0.032 0.000 1.048 147 K CA 1.192 57.514 56.287 0.059 0.000 0.933 147 K CB -0.051 32.464 32.500 0.026 0.000 0.721 147 K HN 0.140 nan 8.250 nan 0.000 0.447 148 L N 0.092 121.336 121.223 0.035 0.000 2.109 148 L HA -0.077 4.264 4.340 0.002 0.000 0.207 148 L C 1.927 178.865 176.870 0.113 0.000 1.086 148 L CA 1.446 56.282 54.840 -0.006 0.000 0.760 148 L CB -0.571 41.470 42.059 -0.029 0.000 0.910 148 L HN 0.352 nan 8.230 nan 0.000 0.437 149 W N 0.580 121.863 121.300 -0.028 0.000 2.321 149 W HA -0.293 4.369 4.660 0.002 0.000 0.306 149 W C 2.524 179.102 176.519 0.097 0.000 1.217 149 W CA 2.525 59.857 57.345 -0.022 0.000 1.257 149 W CB -0.287 29.058 29.460 -0.192 0.000 1.145 149 W HN -0.151 nan 8.180 nan 0.000 0.509 150 K N -0.650 119.729 120.400 -0.035 0.000 2.148 150 K HA -0.080 4.241 4.320 0.002 0.000 0.204 150 K C 1.904 178.378 176.600 -0.210 0.000 1.050 150 K CA 1.750 57.911 56.287 -0.210 0.000 0.942 150 K CB -1.251 31.247 32.500 -0.003 0.000 0.724 150 K HN 0.362 nan 8.250 nan 0.000 0.446 151 T N 0.632 115.082 114.554 -0.173 0.000 2.821 151 T HA -0.013 4.338 4.350 0.002 0.000 0.267 151 T C 1.518 176.012 174.700 -0.343 0.000 1.046 151 T CA 1.272 63.224 62.100 -0.247 0.000 1.139 151 T CB -0.362 68.332 68.868 -0.290 0.000 0.871 151 T HN 0.256 nan 8.240 nan 0.000 0.454 152 F N 1.866 121.606 119.950 -0.351 0.000 2.171 152 F HA -0.095 4.433 4.527 0.002 0.000 0.300 152 F C 2.755 178.076 175.800 -0.797 0.000 1.090 152 F CA 0.937 58.582 58.000 -0.591 0.000 1.293 152 F CB -1.212 37.525 39.000 -0.438 0.000 1.013 152 F HN 0.098 nan 8.300 nan 0.000 0.486 153 T N -0.406 113.922 114.554 -0.378 0.000 2.635 153 T HA -0.255 4.096 4.350 0.002 0.000 0.267 153 T C 1.371 175.991 174.700 -0.132 0.000 1.040 153 T CA 2.033 63.975 62.100 -0.263 0.000 1.156 153 T CB -0.591 68.050 68.868 -0.378 0.000 0.863 153 T HN 0.190 nan 8.240 nan 0.000 0.430 154 D N -0.153 120.160 120.400 -0.145 0.000 2.221 154 D HA -0.071 4.570 4.640 0.002 0.000 0.204 154 D C 2.179 178.457 176.300 -0.037 0.000 0.982 154 D CA 0.659 54.614 54.000 -0.075 0.000 0.857 154 D CB -0.346 40.403 40.800 -0.085 0.000 0.934 154 D HN 0.417 nan 8.370 nan 0.000 0.475 155 C N -0.244 119.000 119.300 -0.092 0.000 2.500 155 C HA -0.076 4.385 4.460 0.002 0.000 0.279 155 C C 2.312 177.400 174.990 0.162 0.000 1.288 155 C CA 0.104 59.134 59.018 0.020 0.000 1.710 155 C CB -1.324 26.379 27.740 -0.062 0.000 2.052 155 C HN 0.194 nan 8.230 nan 0.000 0.488 156 F N 2.317 122.326 119.950 0.098 0.000 2.161 156 F HA -0.071 4.458 4.527 0.002 0.000 0.300 156 F C 2.144 177.935 175.800 -0.015 0.000 1.089 156 F CA 1.403 59.420 58.000 0.029 0.000 1.282 156 F CB -1.506 37.515 39.000 0.036 0.000 1.010 156 F HN 0.312 nan 8.300 nan 0.000 0.485 157 N N -0.913 117.893 118.700 0.176 0.000 2.519 157 N HA -0.133 4.608 4.740 0.002 0.000 0.186 157 N C 1.435 176.990 175.510 0.076 0.000 1.062 157 N CA 0.935 54.044 53.050 0.098 0.000 0.910 157 N CB -0.540 37.988 38.487 0.068 0.000 0.958 157 N HN 0.261 nan 8.380 nan 0.000 0.445 158 C N -0.159 119.195 119.300 0.091 0.000 3.038 158 C HA 0.342 4.803 4.460 0.002 0.000 0.279 158 C C 0.987 175.982 174.990 0.009 0.000 1.276 158 C CA -0.924 58.155 59.018 0.102 0.000 1.697 158 C CB -0.672 27.191 27.740 0.205 0.000 2.032 158 C HN 0.266 nan 8.230 nan 0.000 0.636 159 L N 3.724 124.858 121.223 -0.150 0.000 2.485 159 L HA 0.180 4.521 4.340 0.002 0.000 0.275 159 L C -1.689 175.086 176.870 -0.159 0.000 1.207 159 L CA -0.785 53.824 54.840 -0.385 0.000 0.855 159 L CB 0.324 42.197 42.059 -0.309 0.000 1.114 159 L HN 0.035 nan 8.230 nan 0.000 0.485 160 P HA 0.059 nan 4.420 nan 0.000 0.274 160 P C 0.112 177.384 177.300 -0.048 0.000 1.246 160 P CA -0.220 62.866 63.100 -0.024 0.000 0.795 160 P CB 1.295 33.020 31.700 0.040 0.000 1.006 161 I N -1.070 119.479 120.570 -0.035 0.000 4.032 161 I HA 0.301 4.472 4.170 0.002 0.000 0.313 161 I C 1.093 177.159 176.117 -0.086 0.000 1.272 161 I CA 0.133 61.403 61.300 -0.050 0.000 1.307 161 I CB -0.542 37.449 38.000 -0.015 0.000 1.155 161 I HN 0.347 nan 8.210 nan 0.000 0.431 162 A N 0.683 123.439 122.820 -0.106 0.000 2.587 162 A HA 0.892 5.213 4.320 0.002 0.000 0.293 162 A C -1.352 176.099 177.584 -0.222 0.000 1.087 162 A CA -0.131 51.760 52.037 -0.244 0.000 0.692 162 A CB 1.783 20.627 19.000 -0.260 0.000 1.291 162 A HN 0.116 nan 8.150 nan 0.000 0.407 163 A N 0.367 122.982 122.820 -0.341 0.000 2.475 163 A HA 0.812 5.133 4.320 0.002 0.000 0.301 163 A C -1.247 176.197 177.584 -0.233 0.000 1.059 163 A CA -0.366 51.527 52.037 -0.239 0.000 0.710 163 A CB 0.969 19.839 19.000 -0.216 0.000 1.288 163 A HN 0.856 nan 8.150 nan 0.000 0.408 164 I N 1.782 122.286 120.570 -0.110 0.000 2.418 164 I HA 0.371 4.542 4.170 0.002 0.000 0.287 164 I C -0.890 175.192 176.117 -0.060 0.000 1.008 164 I CA -0.868 60.419 61.300 -0.022 0.000 1.104 164 I CB 2.047 40.084 38.000 0.061 0.000 1.264 164 I HN 0.298 nan 8.210 nan 0.000 0.438 165 V N 5.477 125.361 119.914 -0.051 0.000 2.333 165 V HA 0.199 4.320 4.120 0.002 0.000 0.274 165 V C 0.100 176.170 176.094 -0.040 0.000 1.028 165 V CA -0.393 61.866 62.300 -0.069 0.000 0.851 165 V CB 0.862 32.637 31.823 -0.080 0.000 1.000 165 V HN 0.809 nan 8.190 nan 0.000 0.456 166 D N 4.162 124.536 120.400 -0.043 0.000 2.701 166 D HA -0.213 4.429 4.640 0.002 0.000 0.235 166 D C 0.953 177.244 176.300 -0.015 0.000 1.155 166 D CA 1.322 55.304 54.000 -0.029 0.000 0.649 166 D CB -0.591 40.191 40.800 -0.031 0.000 1.050 166 D HN 1.061 nan 8.370 nan 0.000 0.425 167 E N -2.441 117.754 120.200 -0.008 0.000 3.370 167 E HA -0.315 4.036 4.350 0.002 0.000 0.291 167 E C 1.221 177.828 176.600 0.010 0.000 0.916 167 E CA 1.437 57.839 56.400 0.003 0.000 0.981 167 E CB -0.366 29.333 29.700 -0.002 0.000 1.498 167 E HN 0.333 nan 8.360 nan 0.000 0.452 168 K N -0.795 119.615 120.400 0.017 0.000 2.504 168 K HA 0.322 4.643 4.320 0.002 0.000 0.203 168 K C 0.477 177.111 176.600 0.056 0.000 1.350 168 K CA 0.392 56.693 56.287 0.024 0.000 0.953 168 K CB 0.917 33.424 32.500 0.011 0.000 1.243 168 K HN 0.102 nan 8.250 nan 0.000 0.534 169 I N 1.923 122.527 120.570 0.057 0.000 2.330 169 I HA 0.231 4.403 4.170 0.002 0.000 0.289 169 I C -0.624 175.571 176.117 0.130 0.000 1.001 169 I CA -0.959 60.392 61.300 0.085 0.000 1.193 169 I CB 0.913 38.930 38.000 0.028 0.000 1.345 169 I HN -0.150 nan 8.210 nan 0.000 0.461 170 F N 7.229 127.213 119.950 0.057 0.000 2.404 170 F HA 0.441 4.969 4.527 0.002 0.000 0.358 170 F C -0.124 175.702 175.800 0.042 0.000 1.120 170 F CA -0.478 57.566 58.000 0.075 0.000 1.144 170 F CB 0.396 39.523 39.000 0.211 0.000 1.133 170 F HN 0.396 nan 8.300 nan 0.000 0.495 171 C N 5.705 124.676 119.300 -0.548 0.000 2.382 171 C HA 0.792 5.253 4.460 0.002 0.000 0.327 171 C C -0.177 174.440 174.990 -0.622 0.000 1.250 171 C CA -0.918 57.844 59.018 -0.426 0.000 1.707 171 C CB -0.420 27.171 27.740 -0.249 0.000 2.272 171 C HN 1.089 nan 8.230 nan 0.000 0.506 172 C N 1.209 120.292 119.300 -0.361 0.000 3.320 172 C HA 0.549 5.010 4.460 0.002 0.000 0.335 172 C C 1.061 175.981 174.990 -0.117 0.000 1.430 172 C CA -0.483 58.391 59.018 -0.241 0.000 1.271 172 C CB 0.558 28.169 27.740 -0.215 0.000 1.609 172 C HN 0.978 nan 8.230 nan 0.000 0.457 173 H N 0.589 119.551 119.070 -0.180 0.000 2.284 173 H HA 0.224 4.781 4.556 0.002 0.000 0.304 173 H C 1.773 176.988 175.328 -0.188 0.000 1.069 173 H CA 3.173 59.100 56.048 -0.201 0.000 1.327 173 H CB -0.295 29.294 29.762 -0.289 0.000 1.387 173 H HN 0.902 nan 8.280 nan 0.000 0.498 174 G N -1.728 106.926 108.800 -0.244 0.000 2.682 174 G HA2 0.433 4.394 3.960 0.002 0.000 0.221 174 G HA3 0.433 4.394 3.960 0.002 0.000 0.221 174 G C 0.537 175.453 174.900 0.026 0.000 1.386 174 G CA 0.494 45.438 45.100 -0.261 0.000 0.909 174 G HN 0.801 nan 8.290 nan 0.000 0.558 175 G N -1.249 107.604 108.800 0.088 0.000 2.552 175 G HA2 0.347 4.309 3.960 0.002 0.000 0.137 175 G HA3 0.347 4.309 3.960 0.002 0.000 0.137 175 G C -1.069 173.749 174.900 -0.138 0.000 1.135 175 G CA -0.570 44.577 45.100 0.080 0.000 1.047 175 G HN 0.398 nan 8.290 nan 0.000 0.501 176 L N 0.372 121.236 121.223 -0.598 0.000 2.469 176 L HA 0.729 5.071 4.340 0.002 0.000 0.253 176 L C 0.502 177.370 176.870 -0.003 0.000 1.143 176 L CA -0.634 53.914 54.840 -0.488 0.000 0.804 176 L CB 1.562 43.100 42.059 -0.869 0.000 1.214 176 L HN 0.510 nan 8.230 nan 0.000 0.476 177 S N -0.509 115.192 115.700 0.001 0.000 2.538 177 S HA 0.469 4.940 4.470 0.002 0.000 0.288 177 S C -2.071 172.260 174.600 -0.448 0.000 1.108 177 S CA -1.368 56.742 58.200 -0.150 0.000 0.971 177 S CB 1.790 64.944 63.200 -0.077 0.000 1.041 177 S HN 0.368 nan 8.310 nan 0.000 0.483 178 P HA 0.042 nan 4.420 nan 0.000 0.230 178 P C 0.069 177.097 177.300 -0.454 0.000 1.158 178 P CA 0.794 63.224 63.100 -1.117 0.000 0.769 178 P CB 0.081 30.735 31.700 -1.744 0.000 0.807 179 D N -0.779 119.435 120.400 -0.310 0.000 2.349 179 D HA 0.033 4.674 4.640 0.002 0.000 0.215 179 D C 0.566 176.831 176.300 -0.058 0.000 1.016 179 D CA 0.193 54.107 54.000 -0.143 0.000 0.870 179 D CB -0.240 40.506 40.800 -0.091 0.000 0.917 179 D HN 0.139 nan 8.370 nan 0.000 0.524 180 L N 1.554 122.753 121.223 -0.039 0.000 2.295 180 L HA 0.158 4.499 4.340 0.002 0.000 0.288 180 L C 0.880 177.819 176.870 0.115 0.000 1.079 180 L CA 0.411 55.273 54.840 0.037 0.000 0.830 180 L CB 0.618 42.689 42.059 0.021 0.000 1.200 180 L HN -0.153 nan 8.230 nan 0.000 0.438 181 Q N 2.001 121.864 119.800 0.104 0.000 2.390 181 Q HA 0.243 4.584 4.340 0.002 0.000 0.216 181 Q C 0.084 176.202 176.000 0.198 0.000 0.916 181 Q CA 0.589 56.466 55.803 0.123 0.000 0.911 181 Q CB 0.566 29.341 28.738 0.062 0.000 1.035 181 Q HN 0.788 nan 8.270 nan 0.000 0.541 182 S N -1.696 114.104 115.700 0.168 0.000 2.625 182 S HA 0.329 4.800 4.470 0.002 0.000 0.271 182 S C 0.358 174.985 174.600 0.045 0.000 1.161 182 S CA -0.750 57.568 58.200 0.196 0.000 0.820 182 S CB 0.959 64.236 63.200 0.127 0.000 1.137 182 S HN -0.098 nan 8.310 nan 0.000 0.470 183 M N 0.932 120.519 119.600 -0.021 0.000 2.296 183 M HA 0.084 4.566 4.480 0.002 0.000 0.265 183 M C 1.793 178.112 176.300 0.032 0.000 1.064 183 M CA 1.215 56.500 55.300 -0.025 0.000 1.109 183 M CB -1.515 31.066 32.600 -0.033 0.000 1.396 183 M HN 0.780 nan 8.290 nan 0.000 0.430 184 E N 0.374 120.596 120.200 0.037 0.000 2.153 184 E HA -0.213 4.138 4.350 0.002 0.000 0.194 184 E C 1.926 178.549 176.600 0.039 0.000 0.988 184 E CA 0.994 57.416 56.400 0.038 0.000 0.811 184 E CB -0.165 29.555 29.700 0.035 0.000 0.746 184 E HN 0.595 nan 8.360 nan 0.000 0.466 185 Q N -0.004 119.821 119.800 0.041 0.000 2.096 185 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 185 Q C 2.296 178.323 176.000 0.045 0.000 0.982 185 Q CA 1.166 56.993 55.803 0.040 0.000 0.850 185 Q CB -0.055 28.708 28.738 0.041 0.000 0.901 185 Q HN 0.294 nan 8.270 nan 0.000 0.422 186 I N -0.089 120.515 120.570 0.056 0.000 2.252 186 I HA -0.286 3.886 4.170 0.002 0.000 0.245 186 I C 2.318 178.468 176.117 0.055 0.000 1.102 186 I CA 1.050 62.390 61.300 0.067 0.000 1.385 186 I CB -0.223 37.840 38.000 0.104 0.000 1.064 186 I HN 0.129 nan 8.210 nan 0.000 0.414 187 R N 0.928 121.459 120.500 0.051 0.000 2.159 187 R HA -0.130 4.212 4.340 0.002 0.000 0.237 187 R C 0.790 177.114 176.300 0.041 0.000 1.131 187 R CA 1.035 57.162 56.100 0.045 0.000 0.982 187 R CB -0.153 30.171 30.300 0.041 0.000 0.868 187 R HN 0.341 nan 8.270 nan 0.000 0.453 188 R N 0.103 120.626 120.500 0.038 0.000 2.865 188 R HA 0.295 4.636 4.340 0.002 0.000 0.370 188 R C -0.448 175.872 176.300 0.034 0.000 1.168 188 R CA -0.112 56.009 56.100 0.035 0.000 1.058 188 R CB 0.043 30.361 30.300 0.030 0.000 1.419 188 R HN 0.010 nan 8.270 nan 0.000 0.580 189 I N 1.673 122.265 120.570 0.037 0.000 2.668 189 I HA -0.007 4.164 4.170 0.002 0.000 0.285 189 I C 0.445 176.584 176.117 0.037 0.000 1.168 189 I CA 0.463 61.785 61.300 0.037 0.000 1.424 189 I CB 0.439 38.463 38.000 0.039 0.000 1.377 189 I HN 0.155 nan 8.210 nan 0.000 0.560 190 M N 6.923 126.544 119.600 0.035 0.000 2.249 190 M HA 0.425 4.907 4.480 0.002 0.000 0.351 190 M C -0.122 176.202 176.300 0.040 0.000 1.180 190 M CA 0.063 55.385 55.300 0.036 0.000 1.127 190 M CB 1.015 33.634 32.600 0.032 0.000 1.546 190 M HN 0.445 nan 8.290 nan 0.000 0.461 191 R N 2.205 122.732 120.500 0.045 0.000 2.711 191 R HA 0.600 4.941 4.340 0.002 0.000 0.284 191 R C -2.348 173.981 176.300 0.048 0.000 0.968 191 R CA -1.738 54.392 56.100 0.050 0.000 0.924 191 R CB 1.098 31.435 30.300 0.062 0.000 1.162 191 R HN 0.459 nan 8.270 nan 0.000 0.465 192 P HA 0.064 nan 4.420 nan 0.000 0.271 192 P C -0.778 176.548 177.300 0.043 0.000 1.218 192 P CA -0.117 63.012 63.100 0.048 0.000 0.780 192 P CB 1.200 32.925 31.700 0.042 0.000 0.901 193 T N 0.599 115.181 114.554 0.046 0.000 2.952 193 T HA 0.279 4.630 4.350 0.002 0.000 0.305 193 T C -0.509 174.221 174.700 0.051 0.000 1.064 193 T CA -0.760 61.367 62.100 0.044 0.000 1.008 193 T CB 0.948 69.841 68.868 0.042 0.000 1.078 193 T HN 0.546 nan 8.240 nan 0.000 0.459 194 D N 2.471 122.902 120.400 0.052 0.000 2.398 194 D HA 0.193 4.834 4.640 0.002 0.000 0.264 194 D C -0.049 176.289 176.300 0.064 0.000 1.263 194 D CA -0.343 53.695 54.000 0.063 0.000 1.037 194 D CB 0.458 41.296 40.800 0.063 0.000 1.101 194 D HN 0.320 nan 8.370 nan 0.000 0.551 195 V N 0.955 120.915 119.914 0.077 0.000 2.225 195 V HA 0.168 4.289 4.120 0.002 0.000 0.264 195 V C -1.495 174.635 176.094 0.060 0.000 1.067 195 V CA -0.949 61.396 62.300 0.076 0.000 0.903 195 V CB 0.388 32.278 31.823 0.112 0.000 1.136 195 V HN 0.527 nan 8.190 nan 0.000 0.456 196 P HA 0.098 nan 4.420 nan 0.000 0.231 196 P C -0.056 177.253 177.300 0.015 0.000 1.168 196 P CA 0.823 63.942 63.100 0.033 0.000 0.779 196 P CB 0.587 32.306 31.700 0.031 0.000 0.844 197 D N -0.392 120.015 120.400 0.012 0.000 2.581 197 D HA 0.117 4.759 4.640 0.002 0.000 0.232 197 D C -0.038 176.254 176.300 -0.013 0.000 1.143 197 D CA -0.652 53.345 54.000 -0.005 0.000 0.881 197 D CB 1.272 42.072 40.800 0.000 0.000 1.500 197 D HN 0.111 nan 8.370 nan 0.000 0.458 198 Q N 0.018 119.794 119.800 -0.040 0.000 2.450 198 Q HA 0.328 4.669 4.340 0.002 0.000 0.294 198 Q C 0.422 176.425 176.000 0.004 0.000 1.129 198 Q CA -0.031 55.745 55.803 -0.045 0.000 0.970 198 Q CB 0.280 28.975 28.738 -0.071 0.000 1.294 198 Q HN 0.782 nan 8.270 nan 0.000 0.453 199 G N 0.001 108.822 108.800 0.035 0.000 2.298 199 G HA2 -0.101 3.860 3.960 0.002 0.000 0.309 199 G HA3 -0.101 3.860 3.960 0.002 0.000 0.309 199 G C -0.246 174.692 174.900 0.064 0.000 1.279 199 G CA -0.297 44.833 45.100 0.050 0.000 1.042 199 G HN 0.738 nan 8.290 nan 0.000 0.480 200 L N 0.144 121.393 121.223 0.043 0.000 1.971 200 L HA 0.064 4.405 4.340 0.002 0.000 0.215 200 L C 2.698 179.607 176.870 0.065 0.000 1.072 200 L CA 3.385 58.251 54.840 0.043 0.000 0.758 200 L CB -0.841 41.236 42.059 0.030 0.000 0.889 200 L HN 1.035 nan 8.230 nan 0.000 0.433 201 L N -0.547 120.713 121.223 0.063 0.000 2.046 201 L HA -0.213 4.129 4.340 0.002 0.000 0.208 201 L C 2.712 179.644 176.870 0.103 0.000 1.077 201 L CA 2.127 57.008 54.840 0.069 0.000 0.747 201 L CB -1.320 40.773 42.059 0.057 0.000 0.896 201 L HN 0.621 nan 8.230 nan 0.000 0.432 202 C N 0.328 119.698 119.300 0.118 0.000 2.398 202 C HA -0.211 4.250 4.460 0.002 0.000 0.276 202 C C 2.483 177.619 174.990 0.244 0.000 1.222 202 C CA 1.525 60.654 59.018 0.184 0.000 1.746 202 C CB -1.179 26.602 27.740 0.069 0.000 2.039 202 C HN 0.685 nan 8.230 nan 0.000 0.470 203 D N 0.484 120.990 120.400 0.178 0.000 2.117 203 D HA -0.075 4.566 4.640 0.002 0.000 0.198 203 D C 2.111 178.519 176.300 0.179 0.000 0.982 203 D CA 1.178 55.309 54.000 0.219 0.000 0.828 203 D CB -0.582 40.352 40.800 0.223 0.000 0.967 203 D HN 0.529 nan 8.370 nan 0.000 0.464 204 L N 0.054 121.346 121.223 0.115 0.000 2.187 204 L HA -0.167 4.174 4.340 0.002 0.000 0.213 204 L C 1.897 178.777 176.870 0.018 0.000 1.100 204 L CA 0.451 55.331 54.840 0.067 0.000 0.765 204 L CB -0.075 42.020 42.059 0.059 0.000 0.904 204 L HN 0.043 nan 8.230 nan 0.000 0.437 205 L N -2.900 118.337 121.223 0.024 0.000 2.477 205 L HA -0.004 4.337 4.340 0.002 0.000 0.220 205 L C 1.318 177.955 176.870 -0.387 0.000 1.106 205 L CA 1.351 56.108 54.840 -0.139 0.000 0.851 205 L CB -0.304 41.669 42.059 -0.144 0.000 0.994 205 L HN 0.257 nan 8.230 nan 0.000 0.462 206 W N -1.906 119.288 121.300 -0.176 0.000 2.974 206 W HA 0.210 4.871 4.660 0.002 0.000 0.250 206 W C 1.359 177.940 176.519 0.103 0.000 1.074 206 W CA 0.180 57.461 57.345 -0.107 0.000 1.410 206 W CB 0.210 29.675 29.460 0.009 0.000 0.846 206 W HN -0.095 nan 8.180 nan 0.000 0.680 207 S N 1.126 117.042 115.700 0.361 0.000 2.593 207 S HA 0.298 4.770 4.470 0.002 0.000 0.269 207 S C -0.324 174.527 174.600 0.419 0.000 1.334 207 S CA -0.078 58.391 58.200 0.449 0.000 1.015 207 S CB 1.188 64.726 63.200 0.564 0.000 0.912 207 S HN -0.004 nan 8.310 nan 0.000 0.541 208 D N 1.690 122.243 120.400 0.255 0.000 2.671 208 D HA 0.477 5.119 4.640 0.002 0.000 0.232 208 D C -2.783 173.054 176.300 -0.773 0.000 1.114 208 D CA -1.365 52.564 54.000 -0.118 0.000 0.858 208 D CB 2.148 42.896 40.800 -0.086 0.000 1.544 208 D HN 0.369 nan 8.370 nan 0.000 0.471 209 P HA 0.161 nan 4.420 nan 0.000 0.272 209 P C -0.691 176.289 177.300 -0.532 0.000 1.223 209 P CA -0.029 62.362 63.100 -1.182 0.000 0.784 209 P CB 1.237 32.380 31.700 -0.928 0.000 0.923 210 D N 0.922 121.120 120.400 -0.337 0.000 2.970 210 D HA 0.147 4.788 4.640 0.002 0.000 0.230 210 D C 0.509 176.787 176.300 -0.036 0.000 1.276 210 D CA -0.517 53.417 54.000 -0.109 0.000 0.910 210 D CB 1.599 42.344 40.800 -0.091 0.000 1.590 210 D HN 0.048 nan 8.370 nan 0.000 0.551 211 K N 0.919 121.338 120.400 0.032 0.000 2.283 211 K HA -0.006 4.315 4.320 0.002 0.000 0.202 211 K C 0.444 177.047 176.600 0.005 0.000 1.048 211 K CA 0.908 57.211 56.287 0.026 0.000 0.948 211 K CB 0.395 32.908 32.500 0.022 0.000 0.742 211 K HN 0.329 nan 8.250 nan 0.000 0.458 212 D N 0.128 120.528 120.400 0.001 0.000 2.368 212 D HA 0.051 4.692 4.640 0.002 0.000 0.218 212 D C -0.492 175.809 176.300 0.003 0.000 1.112 212 D CA 0.224 54.225 54.000 0.002 0.000 0.834 212 D CB 0.738 41.541 40.800 0.005 0.000 0.953 212 D HN -0.125 nan 8.370 nan 0.000 0.505 213 V N 1.312 121.222 119.914 -0.007 0.000 2.680 213 V HA 0.257 4.378 4.120 0.002 0.000 0.309 213 V C 0.999 177.077 176.094 -0.027 0.000 1.052 213 V CA -0.615 61.681 62.300 -0.005 0.000 0.908 213 V CB 3.012 34.837 31.823 0.003 0.000 1.001 213 V HN -0.044 nan 8.190 nan 0.000 0.431 214 L N 1.803 123.010 121.223 -0.026 0.000 2.470 214 L HA 0.323 4.664 4.340 0.002 0.000 0.219 214 L C 1.645 178.457 176.870 -0.096 0.000 1.071 214 L CA 1.237 56.051 54.840 -0.043 0.000 0.850 214 L CB 0.478 42.524 42.059 -0.020 0.000 1.040 214 L HN 0.884 nan 8.230 nan 0.000 0.475 215 G N -0.996 107.746 108.800 -0.098 0.000 3.387 215 G HA2 0.045 4.006 3.960 0.002 0.000 0.195 215 G HA3 0.045 4.006 3.960 0.002 0.000 0.195 215 G C -1.300 173.386 174.900 -0.356 0.000 1.853 215 G CA -0.428 44.551 45.100 -0.201 0.000 0.879 215 G HN 0.064 nan 8.290 nan 0.000 0.651 216 W N -0.055 121.272 121.300 0.045 0.000 2.520 216 W HA 0.649 5.310 4.660 0.003 0.000 0.323 216 W C 0.365 176.935 176.519 0.085 0.000 1.062 216 W CA -0.250 57.125 57.345 0.050 0.000 1.215 216 W CB 2.039 31.456 29.460 -0.071 0.000 1.340 216 W HN 0.642 nan 8.180 nan 0.000 0.516 217 G N 0.872 109.907 108.800 0.392 0.000 2.798 217 G HA2 0.561 4.522 3.960 0.002 0.000 0.286 217 G HA3 0.561 4.522 3.960 0.002 0.000 0.286 217 G C -1.424 173.673 174.900 0.328 0.000 1.389 217 G CA -0.979 44.288 45.100 0.278 0.000 0.894 217 G HN 0.415 nan 8.290 nan 0.000 0.488 218 E N 0.691 121.014 120.200 0.205 0.000 2.313 218 E HA 0.156 4.507 4.350 0.002 0.000 0.276 218 E C -0.436 176.225 176.600 0.101 0.000 1.031 218 E CA -0.435 56.053 56.400 0.145 0.000 0.857 218 E CB 1.245 30.998 29.700 0.087 0.000 1.040 218 E HN 0.310 nan 8.360 nan 0.000 0.408 219 N N 2.424 121.156 118.700 0.053 0.000 2.422 219 N HA 0.023 4.764 4.740 0.002 0.000 0.266 219 N C -0.303 175.210 175.510 0.005 0.000 1.007 219 N CA -0.241 52.832 53.050 0.038 0.000 0.941 219 N CB 1.112 39.622 38.487 0.039 0.000 1.115 219 N HN 0.392 nan 8.380 nan 0.000 0.492 220 D N 2.724 123.134 120.400 0.017 0.000 2.263 220 D HA -0.100 4.541 4.640 0.002 0.000 0.208 220 D C 1.250 177.557 176.300 0.011 0.000 0.971 220 D CA 0.921 54.926 54.000 0.009 0.000 0.867 220 D CB 0.276 41.081 40.800 0.008 0.000 0.929 220 D HN 0.563 nan 8.370 nan 0.000 0.492 221 R N -0.282 120.237 120.500 0.031 0.000 2.237 221 R HA 0.046 4.387 4.340 0.002 0.000 0.219 221 R C 1.543 177.815 176.300 -0.047 0.000 1.080 221 R CA 0.817 56.949 56.100 0.052 0.000 0.995 221 R CB 0.008 30.423 30.300 0.191 0.000 0.875 221 R HN 0.195 nan 8.270 nan 0.000 0.462 222 G N 0.313 109.058 108.800 -0.092 0.000 2.157 222 G HA2 -0.232 3.729 3.960 0.002 0.000 0.239 222 G HA3 -0.232 3.729 3.960 0.002 0.000 0.239 222 G C -0.227 174.523 174.900 -0.250 0.000 0.982 222 G CA 0.026 45.042 45.100 -0.141 0.000 0.650 222 G HN 0.306 nan 8.290 nan 0.000 0.527 223 V N -1.112 118.609 119.914 -0.322 0.000 2.969 223 V HA 0.806 4.927 4.120 0.002 0.000 0.304 223 V C 0.553 176.408 176.094 -0.400 0.000 1.192 223 V CA 1.234 63.248 62.300 -0.477 0.000 0.962 223 V CB 1.417 32.717 31.823 -0.870 0.000 1.045 223 V HN 2.318 nan 8.190 nan 0.000 0.428 224 S N 4.239 119.629 115.700 -0.516 0.000 3.486 224 S HA -0.131 4.340 4.470 0.002 0.000 0.632 224 S C -0.723 173.436 174.600 -0.735 0.000 2.553 224 S CA 1.416 59.271 58.200 -0.575 0.000 2.974 224 S CB -1.219 61.943 63.200 -0.063 0.000 0.320 224 S HN 1.647 nan 8.310 nan 0.000 1.613 225 F N 0.489 120.543 119.950 0.173 0.000 2.650 225 F HA 0.632 5.160 4.527 0.002 0.000 0.320 225 F C 0.639 176.621 175.800 0.303 0.000 1.091 225 F CA -0.033 58.114 58.000 0.245 0.000 0.962 225 F CB 1.734 40.937 39.000 0.339 0.000 1.363 225 F HN 0.768 nan 8.300 nan 0.000 0.482 226 T N -0.723 114.119 114.554 0.481 0.000 2.945 226 T HA 0.799 5.150 4.350 0.002 0.000 0.286 226 T C -0.968 173.929 174.700 0.327 0.000 1.025 226 T CA -0.574 61.685 62.100 0.266 0.000 1.039 226 T CB 1.394 70.299 68.868 0.061 0.000 1.068 226 T HN 0.497 nan 8.240 nan 0.000 0.497 227 F N -1.130 118.816 119.950 -0.006 0.000 2.576 227 F HA 0.878 5.406 4.527 0.002 0.000 0.313 227 F C 0.097 175.751 175.800 -0.243 0.000 1.078 227 F CA -1.284 56.508 58.000 -0.346 0.000 0.921 227 F CB 1.103 39.730 39.000 -0.623 0.000 1.232 227 F HN 0.917 nan 8.300 nan 0.000 0.459 228 G N 0.103 108.811 108.800 -0.153 0.000 2.642 228 G HA2 0.517 4.478 3.960 0.002 0.000 0.291 228 G HA3 0.517 4.478 3.960 0.002 0.000 0.291 228 G C 0.458 175.355 174.900 -0.005 0.000 1.345 228 G CA -0.667 44.378 45.100 -0.092 0.000 1.043 228 G HN 1.081 nan 8.290 nan 0.000 0.528 229 A N -1.324 121.505 122.820 0.016 0.000 1.972 229 A HA 0.009 4.330 4.320 0.002 0.000 0.219 229 A C 2.204 179.818 177.584 0.051 0.000 1.169 229 A CA 2.238 54.311 52.037 0.060 0.000 0.635 229 A CB -0.552 18.483 19.000 0.058 0.000 0.810 229 A HN 0.627 nan 8.150 nan 0.000 0.446 230 E N -0.599 119.605 120.200 0.006 0.000 2.072 230 E HA -0.106 4.246 4.350 0.002 0.000 0.190 230 E C 2.075 178.672 176.600 -0.004 0.000 0.982 230 E CA 1.227 57.631 56.400 0.006 0.000 0.803 230 E CB -0.675 29.015 29.700 -0.016 0.000 0.755 230 E HN 0.438 nan 8.360 nan 0.000 0.453 231 V N 0.653 120.511 119.914 -0.094 0.000 2.252 231 V HA -0.291 3.830 4.120 0.002 0.000 0.249 231 V C 2.626 178.706 176.094 -0.025 0.000 1.056 231 V CA 2.168 64.373 62.300 -0.159 0.000 1.022 231 V CB -0.716 30.805 31.823 -0.502 0.000 0.641 231 V HN 0.416 nan 8.190 nan 0.000 0.445 232 V N 0.197 120.130 119.914 0.032 0.000 2.287 232 V HA -0.285 3.837 4.120 0.002 0.000 0.248 232 V C 2.698 178.879 176.094 0.145 0.000 1.053 232 V CA 2.131 64.491 62.300 0.101 0.000 1.027 232 V CB -1.277 30.649 31.823 0.170 0.000 0.646 232 V HN 0.576 nan 8.190 nan 0.000 0.447 233 A N -0.308 122.597 122.820 0.141 0.000 1.877 233 A HA -0.249 4.072 4.320 0.002 0.000 0.216 233 A C 2.313 180.066 177.584 0.282 0.000 1.186 233 A CA 2.058 54.224 52.037 0.215 0.000 0.620 233 A CB -0.481 18.648 19.000 0.216 0.000 0.822 233 A HN 0.535 nan 8.150 nan 0.000 0.443 234 K N -1.630 118.883 120.400 0.188 0.000 2.063 234 K HA -0.150 4.171 4.320 0.002 0.000 0.208 234 K C 1.828 178.504 176.600 0.128 0.000 1.048 234 K CA 1.689 58.068 56.287 0.152 0.000 0.928 234 K CB -0.351 32.212 32.500 0.106 0.000 0.713 234 K HN 0.569 nan 8.250 nan 0.000 0.442 235 F N 1.708 121.652 119.950 -0.010 0.000 2.163 235 F HA -0.105 4.423 4.527 0.002 0.000 0.297 235 F C 1.780 177.575 175.800 -0.009 0.000 1.094 235 F CA 1.102 59.101 58.000 -0.001 0.000 1.290 235 F CB -0.109 38.858 39.000 -0.055 0.000 1.017 235 F HN -0.128 nan 8.300 nan 0.000 0.483 236 L N -0.395 120.786 121.223 -0.070 0.000 2.056 236 L HA -0.222 4.119 4.340 0.002 0.000 0.207 236 L C 2.419 179.036 176.870 -0.421 0.000 1.078 236 L CA 1.695 56.358 54.840 -0.296 0.000 0.749 236 L CB -1.063 40.812 42.059 -0.308 0.000 0.901 236 L HN 0.221 nan 8.230 nan 0.000 0.433 237 H N -0.668 118.356 119.070 -0.076 0.000 2.395 237 H HA -0.144 4.413 4.556 0.002 0.000 0.299 237 H C 2.251 177.474 175.328 -0.174 0.000 1.070 237 H CA 1.227 57.218 56.048 -0.094 0.000 1.356 237 H CB 0.063 29.793 29.762 -0.052 0.000 1.401 237 H HN 0.169 nan 8.280 nan 0.000 0.524 238 K N 0.521 120.802 120.400 -0.197 0.000 2.063 238 K HA -0.177 4.144 4.320 0.002 0.000 0.208 238 K C 0.678 176.932 176.600 -0.576 0.000 1.048 238 K CA 1.711 57.751 56.287 -0.413 0.000 0.928 238 K CB 0.046 32.205 32.500 -0.568 0.000 0.713 238 K HN 0.502 nan 8.250 nan 0.000 0.442 239 H N -0.796 118.070 119.070 -0.341 0.000 2.594 239 H HA 0.124 4.681 4.556 0.002 0.000 0.279 239 H C -0.633 174.549 175.328 -0.243 0.000 1.042 239 H CA 0.178 56.017 56.048 -0.348 0.000 1.177 239 H CB 0.654 30.056 29.762 -0.600 0.000 1.524 239 H HN 0.240 nan 8.280 nan 0.000 0.537 240 D N 1.040 121.364 120.400 -0.127 0.000 2.746 240 D HA -0.165 4.476 4.640 0.002 0.000 0.241 240 D C -0.991 175.270 176.300 -0.066 0.000 1.140 240 D CA 0.464 54.421 54.000 -0.073 0.000 0.707 240 D CB -1.096 39.680 40.800 -0.040 0.000 1.034 240 D HN 0.389 nan 8.370 nan 0.000 0.423 241 L N -0.018 121.140 121.223 -0.108 0.000 2.323 241 L HA 0.520 4.861 4.340 0.002 0.000 0.265 241 L C 1.198 178.034 176.870 -0.057 0.000 1.012 241 L CA -1.060 53.744 54.840 -0.061 0.000 0.820 241 L CB 1.511 43.537 42.059 -0.054 0.000 1.334 241 L HN -0.248 nan 8.230 nan 0.000 0.427 242 D N 0.355 120.759 120.400 0.005 0.000 2.379 242 D HA 0.275 4.917 4.640 0.002 0.000 0.218 242 D C -0.440 175.902 176.300 0.071 0.000 1.006 242 D CA 0.695 54.710 54.000 0.026 0.000 0.893 242 D CB 0.951 41.774 40.800 0.038 0.000 1.019 242 D HN 0.081 nan 8.370 nan 0.000 0.503 243 L N 0.312 121.602 121.223 0.112 0.000 2.505 243 L HA 0.410 4.752 4.340 0.002 0.000 0.259 243 L C -1.785 175.216 176.870 0.219 0.000 0.952 243 L CA -0.541 54.400 54.840 0.169 0.000 0.840 243 L CB 2.205 44.363 42.059 0.165 0.000 1.358 243 L HN -0.224 nan 8.230 nan 0.000 0.409 244 I N 3.836 124.552 120.570 0.243 0.000 2.315 244 I HA 0.308 4.479 4.170 0.002 0.000 0.291 244 I C -0.494 175.731 176.117 0.179 0.000 1.006 244 I CA -0.373 61.084 61.300 0.263 0.000 1.265 244 I CB 1.339 39.486 38.000 0.246 0.000 1.387 244 I HN 0.564 nan 8.210 nan 0.000 0.475 245 C N 8.070 127.439 119.300 0.115 0.000 2.255 245 C HA 0.721 5.182 4.460 0.002 0.000 0.326 245 C C 0.287 175.275 174.990 -0.004 0.000 1.258 245 C CA -0.398 58.649 59.018 0.049 0.000 1.676 245 C CB -0.613 27.132 27.740 0.009 0.000 2.314 245 C HN 0.946 nan 8.230 nan 0.000 0.509 246 R N 5.093 125.590 120.500 -0.006 0.000 2.947 246 R HA 0.988 5.329 4.340 0.002 0.000 0.253 246 R C -0.468 175.783 176.300 -0.083 0.000 1.208 246 R CA -0.161 55.904 56.100 -0.059 0.000 1.012 246 R CB 0.757 31.033 30.300 -0.040 0.000 1.267 246 R HN 0.608 nan 8.270 nan 0.000 0.473 247 A N -1.548 121.169 122.820 -0.172 0.000 3.389 247 A HA 0.551 4.872 4.320 0.002 0.000 0.179 247 A C 0.037 177.516 177.584 -0.175 0.000 0.848 247 A CA 0.642 52.585 52.037 -0.158 0.000 1.090 247 A CB -0.584 18.320 19.000 -0.160 0.000 1.808 247 A HN 1.119 nan 8.150 nan 0.000 0.715 248 H N -1.494 117.333 119.070 -0.405 0.000 4.580 248 H HA -0.155 4.402 4.556 0.002 0.000 0.103 248 H C 0.196 175.461 175.328 -0.105 0.000 0.617 248 H CA 2.180 57.996 56.048 -0.387 0.000 1.189 248 H CB -1.001 28.378 29.762 -0.638 0.000 0.548 248 H HN 0.580 nan 8.280 nan 0.000 0.662 249 Q N 0.551 120.264 119.800 -0.146 0.000 2.333 249 Q HA 0.563 4.905 4.340 0.002 0.000 0.267 249 Q C -0.536 175.198 176.000 -0.444 0.000 1.012 249 Q CA -0.527 55.099 55.803 -0.295 0.000 0.824 249 Q CB 2.762 31.343 28.738 -0.262 0.000 1.290 249 Q HN 0.155 nan 8.270 nan 0.000 0.449 250 V N 3.732 123.148 119.914 -0.830 0.000 2.450 250 V HA 0.112 4.234 4.120 0.002 0.000 0.281 250 V C 0.089 175.813 176.094 -0.617 0.000 1.019 250 V CA -0.145 61.345 62.300 -1.351 0.000 1.062 250 V CB 0.004 31.124 31.823 -1.171 0.000 0.979 250 V HN 0.519 nan 8.190 nan 0.000 0.477 251 V N 1.549 121.212 119.914 -0.418 0.000 2.656 251 V HA 0.509 4.630 4.120 0.002 0.000 0.307 251 V C 0.882 176.980 176.094 0.007 0.000 1.051 251 V CA -0.650 61.585 62.300 -0.109 0.000 0.893 251 V CB 1.724 33.512 31.823 -0.058 0.000 0.999 251 V HN 0.750 nan 8.190 nan 0.000 0.426 252 E N 1.894 122.133 120.200 0.065 0.000 2.086 252 E HA -0.266 4.086 4.350 0.002 0.000 0.200 252 E C 1.072 177.652 176.600 -0.033 0.000 1.012 252 E CA 2.364 58.779 56.400 0.025 0.000 0.812 252 E CB 0.214 29.895 29.700 -0.033 0.000 0.743 252 E HN 0.926 nan 8.360 nan 0.000 0.453 253 D N -1.862 118.475 120.400 -0.105 0.000 2.340 253 D HA 0.063 4.704 4.640 0.002 0.000 0.220 253 D C 1.190 177.462 176.300 -0.046 0.000 1.039 253 D CA 0.867 54.782 54.000 -0.141 0.000 0.866 253 D CB 0.827 41.402 40.800 -0.376 0.000 0.913 253 D HN 0.450 nan 8.370 nan 0.000 0.523 254 G N 0.950 109.765 108.800 0.025 0.000 2.304 254 G HA2 -0.304 3.657 3.960 0.002 0.000 0.252 254 G HA3 -0.304 3.657 3.960 0.002 0.000 0.252 254 G C 0.190 175.183 174.900 0.154 0.000 1.014 254 G CA 0.773 45.962 45.100 0.148 0.000 0.619 254 G HN 0.466 nan 8.290 nan 0.000 0.525 255 Y N -0.540 119.680 120.300 -0.133 0.000 2.534 255 Y HA 0.857 5.409 4.550 0.002 0.000 0.345 255 Y C -0.790 174.930 175.900 -0.299 0.000 1.031 255 Y CA -1.456 56.472 58.100 -0.287 0.000 1.022 255 Y CB 1.381 39.454 38.460 -0.646 0.000 1.292 255 Y HN 0.232 nan 8.280 nan 0.000 0.459 256 E N 2.748 122.757 120.200 -0.319 0.000 2.321 256 E HA 0.421 4.773 4.350 0.002 0.000 0.281 256 E C -2.089 174.396 176.600 -0.191 0.000 0.910 256 E CA -0.725 55.479 56.400 -0.326 0.000 0.770 256 E CB 1.666 31.246 29.700 -0.199 0.000 1.225 256 E HN 0.602 nan 8.360 nan 0.000 0.417 257 F N 2.989 122.859 119.950 -0.134 0.000 2.384 257 F HA 0.500 5.029 4.527 0.002 0.000 0.338 257 F C -0.150 175.530 175.800 -0.200 0.000 1.103 257 F CA 0.155 58.157 58.000 0.004 0.000 1.157 257 F CB 0.634 39.644 39.000 0.016 0.000 1.167 257 F HN 0.331 nan 8.300 nan 0.000 0.529 258 F N 0.227 120.310 119.950 0.222 0.000 2.629 258 F HA 0.577 5.106 4.527 0.002 0.000 0.316 258 F C 0.310 176.187 175.800 0.129 0.000 1.081 258 F CA -1.363 56.702 58.000 0.108 0.000 0.954 258 F CB 1.428 40.446 39.000 0.031 0.000 1.337 258 F HN 0.513 nan 8.300 nan 0.000 0.474 259 A N 1.717 124.694 122.820 0.262 0.000 2.687 259 A HA -0.222 4.099 4.320 0.002 0.000 0.299 259 A C 0.536 178.208 177.584 0.147 0.000 1.497 259 A CA 1.075 53.221 52.037 0.181 0.000 0.751 259 A CB -2.481 16.642 19.000 0.204 0.000 1.048 259 A HN 0.931 nan 8.150 nan 0.000 0.464 260 K N -1.981 118.481 120.400 0.102 0.000 3.125 260 K HA -0.225 4.096 4.320 0.002 0.000 0.268 260 K C 0.566 177.200 176.600 0.056 0.000 1.078 260 K CA 1.151 57.472 56.287 0.058 0.000 0.775 260 K CB -1.870 30.661 32.500 0.051 0.000 1.253 260 K HN 1.212 nan 8.250 nan 0.000 0.486 261 R N -1.681 118.874 120.500 0.092 0.000 3.758 261 R HA -0.311 4.030 4.340 0.002 0.000 0.299 261 R C 0.340 176.771 176.300 0.219 0.000 1.182 261 R CA 1.508 57.663 56.100 0.091 0.000 0.809 261 R CB -1.694 28.398 30.300 -0.347 0.000 1.249 261 R HN 0.613 nan 8.270 nan 0.000 0.497 262 Q N 0.012 119.955 119.800 0.239 0.000 2.392 262 Q HA 0.229 4.571 4.340 0.002 0.000 0.203 262 Q C 0.527 176.693 176.000 0.276 0.000 0.917 262 Q CA 0.451 56.388 55.803 0.222 0.000 0.939 262 Q CB 0.579 29.421 28.738 0.173 0.000 1.063 262 Q HN 0.390 nan 8.270 nan 0.000 0.516 263 L N -0.011 121.424 121.223 0.353 0.000 2.401 263 L HA 0.631 4.972 4.340 0.002 0.000 0.266 263 L C -1.632 175.459 176.870 0.369 0.000 0.991 263 L CA -0.902 54.135 54.840 0.329 0.000 0.818 263 L CB 2.323 44.557 42.059 0.293 0.000 1.321 263 L HN -0.247 nan 8.230 nan 0.000 0.413 264 V N 3.267 123.304 119.914 0.204 0.000 2.656 264 V HA 0.582 4.703 4.120 0.002 0.000 0.307 264 V C -0.360 175.763 176.094 0.048 0.000 1.051 264 V CA -0.103 62.203 62.300 0.011 0.000 0.893 264 V CB 2.435 34.094 31.823 -0.273 0.000 0.999 264 V HN 0.880 nan 8.190 nan 0.000 0.426 265 T N 8.054 122.652 114.554 0.073 0.000 2.799 265 T HA 0.589 4.940 4.350 0.002 0.000 0.286 265 T C -0.418 174.314 174.700 0.055 0.000 0.973 265 T CA -0.125 62.000 62.100 0.042 0.000 1.035 265 T CB 0.686 69.598 68.868 0.074 0.000 0.932 265 T HN 0.495 nan 8.240 nan 0.000 0.469 266 L N 3.488 124.745 121.223 0.056 0.000 2.322 266 L HA 0.652 4.994 4.340 0.002 0.000 0.281 266 L C -0.994 175.959 176.870 0.137 0.000 1.014 266 L CA -0.926 53.969 54.840 0.092 0.000 0.815 266 L CB 1.479 43.569 42.059 0.053 0.000 1.247 266 L HN 0.573 nan 8.230 nan 0.000 0.421 267 F N 1.179 121.116 119.950 -0.023 0.000 2.539 267 F HA 0.318 4.846 4.527 0.002 0.000 0.328 267 F C 0.525 176.322 175.800 -0.005 0.000 1.148 267 F CA -0.156 57.815 58.000 -0.049 0.000 0.940 267 F CB 1.998 40.948 39.000 -0.083 0.000 1.194 267 F HN 0.334 nan 8.300 nan 0.000 0.438 268 S N 3.732 119.274 115.700 -0.263 0.000 2.572 268 S HA 0.378 4.849 4.470 0.002 0.000 0.228 268 S C 0.326 174.842 174.600 -0.140 0.000 0.963 268 S CA 0.112 58.233 58.200 -0.131 0.000 0.939 268 S CB 0.186 63.318 63.200 -0.114 0.000 0.804 268 S HN 0.604 nan 8.310 nan 0.000 0.480 269 A N 3.281 125.931 122.820 -0.283 0.000 2.412 269 A HA 0.636 4.958 4.320 0.002 0.000 0.334 269 A C -2.929 174.793 177.584 0.231 0.000 1.419 269 A CA -1.840 50.167 52.037 -0.050 0.000 0.930 269 A CB 0.285 19.222 19.000 -0.105 0.000 1.149 269 A HN 0.066 nan 8.150 nan 0.000 0.515 270 P HA 0.051 nan 4.420 nan 0.000 0.271 270 P C 0.363 177.816 177.300 0.255 0.000 1.218 270 P CA -0.042 63.192 63.100 0.223 0.000 0.780 270 P CB 0.298 32.087 31.700 0.148 0.000 0.901 271 N N 1.266 120.117 118.700 0.252 0.000 2.725 271 N HA -0.260 4.481 4.740 0.002 0.000 0.251 271 N C -0.738 174.959 175.510 0.311 0.000 1.031 271 N CA -0.208 52.982 53.050 0.232 0.000 0.720 271 N CB -0.784 37.787 38.487 0.140 0.000 0.930 271 N HN 0.414 nan 8.380 nan 0.000 0.543 272 Y N 0.618 121.081 120.300 0.271 0.000 2.881 272 Y HA -0.102 4.449 4.550 0.002 0.000 0.335 272 Y C 1.531 177.539 175.900 0.181 0.000 1.263 272 Y CA 1.052 59.315 58.100 0.272 0.000 1.572 272 Y CB -0.112 38.549 38.460 0.335 0.000 1.237 272 Y HN 0.414 nan 8.280 nan 0.000 0.568 273 C N 3.260 122.434 119.300 -0.210 0.000 4.663 273 C HA -0.237 4.225 4.460 0.002 0.000 0.272 273 C C 1.719 176.680 174.990 -0.049 0.000 1.566 273 C CA 1.283 60.156 59.018 -0.241 0.000 1.735 273 C CB -2.096 25.388 27.740 -0.426 0.000 1.857 273 C HN 1.863 nan 8.230 nan 0.000 0.674 274 G N -0.648 108.174 108.800 0.037 0.000 2.205 274 G HA2 -0.308 3.653 3.960 0.002 0.000 0.261 274 G HA3 -0.308 3.653 3.960 0.002 0.000 0.261 274 G C 0.393 175.330 174.900 0.062 0.000 0.980 274 G CA 1.017 46.149 45.100 0.053 0.000 0.632 274 G HN 0.702 nan 8.290 nan 0.000 0.533 275 E N -1.567 118.681 120.200 0.079 0.000 2.332 275 E HA 0.348 4.699 4.350 0.002 0.000 0.202 275 E C 0.486 177.199 176.600 0.188 0.000 0.877 275 E CA -0.539 55.920 56.400 0.098 0.000 0.979 275 E CB 0.579 30.316 29.700 0.061 0.000 0.969 275 E HN 0.303 nan 8.360 nan 0.000 0.495 276 F N 1.709 121.688 119.950 0.048 0.000 2.370 276 F HA 0.266 4.794 4.527 0.002 0.000 0.324 276 F C 1.027 176.866 175.800 0.065 0.000 1.116 276 F CA 0.127 58.163 58.000 0.060 0.000 1.123 276 F CB 1.032 40.089 39.000 0.095 0.000 1.238 276 F HN -0.016 nan 8.300 nan 0.000 0.536 277 D N 2.921 123.121 120.400 -0.334 0.000 2.427 277 D HA 0.115 4.756 4.640 0.002 0.000 0.224 277 D C 0.209 176.423 176.300 -0.145 0.000 1.157 277 D CA -0.365 53.523 54.000 -0.187 0.000 0.828 277 D CB -0.855 39.819 40.800 -0.209 0.000 0.974 277 D HN 0.508 nan 8.370 nan 0.000 0.498 278 N N 0.117 118.789 118.700 -0.046 0.000 2.453 278 N HA 0.388 5.129 4.740 0.002 0.000 0.253 278 N C 0.260 175.842 175.510 0.119 0.000 1.252 278 N CA 0.185 53.278 53.050 0.072 0.000 0.917 278 N CB 1.495 40.155 38.487 0.288 0.000 1.117 278 N HN 0.245 nan 8.380 nan 0.000 0.442 279 A N 0.677 123.557 122.820 0.100 0.000 2.246 279 A HA 0.678 4.999 4.320 0.002 0.000 0.291 279 A C 0.523 178.217 177.584 0.184 0.000 1.103 279 A CA -0.186 51.925 52.037 0.123 0.000 0.844 279 A CB 0.140 19.196 19.000 0.093 0.000 1.136 279 A HN 0.831 nan 8.150 nan 0.000 0.500 280 G N -1.625 107.278 108.800 0.171 0.000 2.417 280 G HA2 0.718 4.679 3.960 0.002 0.000 0.334 280 G HA3 0.718 4.679 3.960 0.002 0.000 0.334 280 G C -0.560 174.440 174.900 0.167 0.000 1.150 280 G CA 0.105 45.308 45.100 0.171 0.000 0.923 280 G HN 1.605 nan 8.290 nan 0.000 0.485 281 A N 1.035 123.948 122.820 0.155 0.000 2.539 281 A HA 0.803 5.124 4.320 0.002 0.000 0.296 281 A C -0.746 176.898 177.584 0.100 0.000 1.073 281 A CA -0.670 51.467 52.037 0.166 0.000 0.700 281 A CB 1.984 21.134 19.000 0.250 0.000 1.296 281 A HN 1.109 nan 8.150 nan 0.000 0.405 282 M N 2.452 122.099 119.600 0.078 0.000 2.464 282 M HA 0.726 5.207 4.480 0.002 0.000 0.308 282 M C -1.412 174.869 176.300 -0.031 0.000 1.127 282 M CA -0.601 54.688 55.300 -0.018 0.000 0.913 282 M CB 1.807 34.370 32.600 -0.062 0.000 1.689 282 M HN 0.834 nan 8.290 nan 0.000 0.445 283 M N 3.697 123.230 119.600 -0.111 0.000 2.088 283 M HA 0.339 4.820 4.480 0.002 0.000 0.346 283 M C -1.143 174.962 176.300 -0.325 0.000 1.111 283 M CA -0.113 55.014 55.300 -0.289 0.000 1.017 283 M CB 1.437 33.873 32.600 -0.274 0.000 1.568 283 M HN 0.783 nan 8.290 nan 0.000 0.445 284 S N 4.055 119.530 115.700 -0.374 0.000 2.430 284 S HA 0.482 4.953 4.470 0.002 0.000 0.289 284 S C -0.786 173.631 174.600 -0.305 0.000 1.143 284 S CA -0.643 57.366 58.200 -0.318 0.000 1.067 284 S CB 0.407 63.432 63.200 -0.293 0.000 0.964 284 S HN 0.574 nan 8.310 nan 0.000 0.485 285 V N 6.427 126.193 119.914 -0.247 0.000 2.328 285 V HA 0.274 4.395 4.120 0.002 0.000 0.278 285 V C 0.188 176.186 176.094 -0.161 0.000 1.021 285 V CA -0.958 61.224 62.300 -0.195 0.000 0.838 285 V CB 1.070 32.797 31.823 -0.159 0.000 0.999 285 V HN 0.942 nan 8.190 nan 0.000 0.447 286 D N 3.338 123.653 120.400 -0.141 0.000 2.447 286 D HA 0.116 4.758 4.640 0.002 0.000 0.265 286 D C 0.947 177.195 176.300 -0.086 0.000 1.250 286 D CA -0.562 53.370 54.000 -0.113 0.000 1.046 286 D CB 0.722 41.461 40.800 -0.103 0.000 1.095 286 D HN 0.519 nan 8.370 nan 0.000 0.555 287 E N -1.358 118.799 120.200 -0.071 0.000 2.409 287 E HA -0.093 4.259 4.350 0.002 0.000 0.198 287 E C 0.796 177.369 176.600 -0.045 0.000 1.024 287 E CA 1.267 57.634 56.400 -0.055 0.000 0.861 287 E CB -0.482 29.191 29.700 -0.046 0.000 0.788 287 E HN 0.673 nan 8.360 nan 0.000 0.521 288 T N -1.062 113.464 114.554 -0.047 0.000 3.214 288 T HA 0.266 4.618 4.350 0.002 0.000 0.264 288 T C 0.776 175.452 174.700 -0.041 0.000 1.012 288 T CA -0.523 61.554 62.100 -0.038 0.000 0.901 288 T CB -0.004 68.844 68.868 -0.034 0.000 1.070 288 T HN 0.090 nan 8.240 nan 0.000 0.561 289 L N -0.244 120.949 121.223 -0.050 0.000 3.865 289 L HA -0.126 4.215 4.340 0.002 0.000 0.408 289 L C 0.241 177.077 176.870 -0.056 0.000 1.209 289 L CA 1.494 56.303 54.840 -0.051 0.000 0.940 289 L CB -1.960 40.079 42.059 -0.034 0.000 1.971 289 L HN 0.690 nan 8.230 nan 0.000 0.899 290 M N -0.900 118.658 119.600 -0.070 0.000 2.209 290 M HA 0.649 5.131 4.480 0.002 0.000 0.355 290 M C 0.561 176.785 176.300 -0.127 0.000 1.171 290 M CA 0.129 55.382 55.300 -0.079 0.000 1.069 290 M CB 0.738 33.297 32.600 -0.068 0.000 1.622 290 M HN 0.297 nan 8.290 nan 0.000 0.459 291 C N 2.879 122.089 119.300 -0.149 0.000 2.358 291 C HA 0.934 5.395 4.460 0.002 0.000 0.342 291 C C 0.730 175.511 174.990 -0.349 0.000 1.234 291 C CA -0.496 58.355 59.018 -0.279 0.000 1.969 291 C CB 0.552 28.115 27.740 -0.296 0.000 2.346 291 C HN 1.112 nan 8.230 nan 0.000 0.525 292 S N 1.047 116.450 115.700 -0.495 0.000 2.595 292 S HA 0.841 5.312 4.470 0.002 0.000 0.281 292 S C -1.309 172.869 174.600 -0.703 0.000 1.117 292 S CA -0.619 57.304 58.200 -0.463 0.000 0.873 292 S CB 0.995 64.056 63.200 -0.232 0.000 1.108 292 S HN 0.454 nan 8.310 nan 0.000 0.477 293 F N 0.979 120.786 119.950 -0.238 0.000 2.482 293 F HA 0.473 5.001 4.527 0.002 0.000 0.331 293 F C 0.451 176.144 175.800 -0.179 0.000 1.115 293 F CA -0.546 57.269 58.000 -0.308 0.000 0.955 293 F CB 1.952 40.553 39.000 -0.665 0.000 1.136 293 F HN 0.478 nan 8.300 nan 0.000 0.452 294 Q N 4.134 123.941 119.800 0.012 0.000 2.290 294 Q HA 0.574 4.915 4.340 0.002 0.000 0.259 294 Q C -0.891 175.227 176.000 0.196 0.000 0.941 294 Q CA -0.632 55.179 55.803 0.014 0.000 0.912 294 Q CB 2.742 31.285 28.738 -0.326 0.000 1.244 294 Q HN 0.594 nan 8.270 nan 0.000 0.441 295 I N 1.742 122.495 120.570 0.306 0.000 2.437 295 I HA 0.468 4.639 4.170 0.002 0.000 0.298 295 I C -0.192 176.076 176.117 0.251 0.000 0.984 295 I CA -0.457 60.998 61.300 0.258 0.000 1.214 295 I CB 1.474 39.609 38.000 0.225 0.000 1.365 295 I HN 0.429 nan 8.210 nan 0.000 0.469 296 L N 4.456 125.788 121.223 0.182 0.000 2.319 296 L HA 0.881 5.222 4.340 0.002 0.000 0.281 296 L C 0.303 177.231 176.870 0.096 0.000 1.005 296 L CA -1.064 53.850 54.840 0.124 0.000 0.828 296 L CB 0.525 42.658 42.059 0.123 0.000 1.227 296 L HN 0.716 nan 8.230 nan 0.000 0.415 297 K N 3.997 124.433 120.400 0.061 0.000 2.326 297 K HA 0.672 4.993 4.320 0.002 0.000 0.275 297 K C -1.741 174.893 176.600 0.058 0.000 1.018 297 K CA -0.815 55.503 56.287 0.052 0.000 0.962 297 K CB -0.551 31.966 32.500 0.028 0.000 0.953 297 K HN 0.914 nan 8.250 nan 0.000 0.475 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.138 63.100 0.063 0.000 0.800 298 P CB 0.000 31.726 31.700 0.043 0.000 0.726