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 2f9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVGILAMD IYFPPTCVQQ EALEAHDGAS KGKYTIGLGQ DCLAFCTELE DATA SEQUENCE DVISMSFNAV TSLLEKYKID PKQIGRLEVG SETVIDKSKS IKTFLMQLFE DATA SEQUENCE KCGNTDVEGV DSTNACYGGT AALLNCVNWV ESNSWDGRYG LVICTDSAVY DATA SEQUENCE AEGPARPTGG AAAIAMLIGP DAPIVFESKL RGSHMAHVYD FYKPNLASEY DATA SEQUENCE PVVDGKLSQT CYLMALDSCY KHLCNKFEKL EGKEFSINDA DYFVFHSPYN DATA SEQUENCE KLVQKSFARL LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYYD AKVQPTTLVP KQVGNMYTAS LYAAFASLVH NKHSDLAGKR DATA SEQUENCE VVMFSYGSGS TATMFSLRLC ENQSPFSLSN IASVMDVGGK LKARHEYAPE DATA SEQUENCE KFVETMKLME HRYGAKEFVT SKEGILDLLA PGTYYLKEVD SLYRRFYGKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.152 0.000 1.274 2 A CA 0.000 51.935 52.037 -0.169 0.000 0.836 2 A CB 0.000 18.737 19.000 -0.438 0.000 0.831 3 K N 1.361 121.707 120.400 -0.090 0.000 2.340 3 K HA 0.667 4.956 4.320 -0.052 0.000 0.244 3 K C -0.381 176.195 176.600 -0.041 0.000 0.973 3 K CA -0.884 55.369 56.287 -0.056 0.000 0.828 3 K CB 0.983 33.472 32.500 -0.018 0.000 1.226 3 K HN 0.337 nan 8.250 nan 0.000 0.437 4 N N -0.070 118.619 118.700 -0.018 0.000 2.705 4 N HA -0.139 4.570 4.740 -0.052 0.000 0.255 4 N C -0.660 174.849 175.510 -0.002 0.000 1.008 4 N CA 0.595 53.652 53.050 0.011 0.000 0.742 4 N CB -1.315 37.192 38.487 0.033 0.000 0.906 4 N HN 0.437 nan 8.380 nan 0.000 0.541 5 V N -0.508 119.379 119.914 -0.044 0.000 2.583 5 V HA 0.739 4.828 4.120 -0.052 0.000 0.287 5 V C 1.381 177.483 176.094 0.014 0.000 1.051 5 V CA 0.746 62.989 62.300 -0.094 0.000 1.010 5 V CB 1.441 33.125 31.823 -0.232 0.000 0.988 5 V HN 0.675 nan 8.190 nan 0.000 0.478 6 G N 3.840 112.652 108.800 0.020 0.000 2.435 6 G HA2 0.350 4.279 3.960 -0.052 0.000 0.228 6 G HA3 0.350 4.279 3.960 -0.052 0.000 0.228 6 G C -1.316 173.632 174.900 0.080 0.000 1.198 6 G CA -0.935 44.283 45.100 0.196 0.000 0.948 6 G HN 0.516 nan 8.290 nan 0.000 0.487 7 I N 2.069 122.713 120.570 0.124 0.000 2.337 7 I HA 0.275 4.414 4.170 -0.052 0.000 0.291 7 I C 1.142 177.228 176.117 -0.051 0.000 1.046 7 I CA -0.193 61.125 61.300 0.030 0.000 1.324 7 I CB 1.246 39.300 38.000 0.090 0.000 1.409 7 I HN 0.341 nan 8.210 nan 0.000 0.494 8 L N 6.292 127.376 121.223 -0.232 0.000 2.249 8 L HA 0.358 4.667 4.340 -0.052 0.000 0.207 8 L C 0.838 177.494 176.870 -0.356 0.000 1.090 8 L CA 0.310 54.867 54.840 -0.471 0.000 0.802 8 L CB -0.043 41.370 42.059 -1.078 0.000 0.947 8 L HN 0.749 nan 8.230 nan 0.000 0.453 9 A N -0.338 122.262 122.820 -0.367 0.000 2.605 9 A HA 0.705 4.994 4.320 -0.052 0.000 0.294 9 A C -1.306 176.071 177.584 -0.346 0.000 1.062 9 A CA -0.386 51.301 52.037 -0.585 0.000 0.682 9 A CB 1.864 20.151 19.000 -1.189 0.000 1.278 9 A HN -0.028 nan 8.150 nan 0.000 0.410 10 M N 1.275 120.761 119.600 -0.189 0.000 2.414 10 M HA 0.544 4.993 4.480 -0.052 0.000 0.287 10 M C -2.512 173.933 176.300 0.243 0.000 1.181 10 M CA -0.318 55.031 55.300 0.082 0.000 0.933 10 M CB 2.284 34.987 32.600 0.172 0.000 1.732 10 M HN 0.855 nan 8.290 nan 0.000 0.486 11 D N 2.456 122.975 120.400 0.198 0.000 2.583 11 D HA 0.654 5.263 4.640 -0.052 0.000 0.248 11 D C -1.891 174.513 176.300 0.174 0.000 1.209 11 D CA -0.191 53.933 54.000 0.208 0.000 0.848 11 D CB 2.942 43.876 40.800 0.224 0.000 1.431 11 D HN 0.721 nan 8.370 nan 0.000 0.436 12 I N 1.827 122.496 120.570 0.166 0.000 2.656 12 I HA 0.486 4.625 4.170 -0.052 0.000 0.292 12 I C -2.051 174.156 176.117 0.150 0.000 1.144 12 I CA -0.785 60.621 61.300 0.177 0.000 1.038 12 I CB 1.805 39.923 38.000 0.197 0.000 1.244 12 I HN 0.353 nan 8.210 nan 0.000 0.420 13 Y N 8.105 128.428 120.300 0.038 0.000 2.425 13 Y HA 0.710 5.229 4.550 -0.052 0.000 0.344 13 Y C -1.609 174.307 175.900 0.027 0.000 0.969 13 Y CA -0.878 57.175 58.100 -0.078 0.000 1.052 13 Y CB 1.572 40.015 38.460 -0.029 0.000 1.215 13 Y HN 0.460 nan 8.280 nan 0.000 0.451 14 F N 4.781 124.262 119.950 -0.783 0.000 2.599 14 F HA 0.827 5.322 4.527 -0.054 0.000 0.311 14 F C -3.093 172.198 175.800 -0.849 0.000 1.076 14 F CA -3.288 54.392 58.000 -0.534 0.000 0.937 14 F CB 0.917 39.769 39.000 -0.247 0.000 1.282 14 F HN 0.230 nan 8.300 nan 0.000 0.460 15 P HA 0.140 nan 4.420 nan 0.000 0.268 15 P C -2.266 174.978 177.300 -0.093 0.000 1.205 15 P CA -1.149 61.883 63.100 -0.114 0.000 0.771 15 P CB 0.820 32.503 31.700 -0.029 0.000 0.858 16 P HA -0.035 nan 4.420 nan 0.000 0.236 16 P C 0.332 177.604 177.300 -0.046 0.000 1.177 16 P CA 0.822 63.921 63.100 -0.002 0.000 0.773 16 P CB -0.171 31.589 31.700 0.100 0.000 0.878 17 T N -0.259 114.137 114.554 -0.264 0.000 2.832 17 T HA 0.464 4.783 4.350 -0.052 0.000 0.296 17 T C 0.435 174.643 174.700 -0.821 0.000 0.968 17 T CA -0.604 61.144 62.100 -0.586 0.000 1.107 17 T CB 0.170 68.444 68.868 -0.991 0.000 0.916 17 T HN 0.310 nan 8.240 nan 0.000 0.517 18 C N 0.782 119.844 119.300 -0.396 0.000 3.318 18 C HA 0.898 5.327 4.460 -0.052 0.000 0.322 18 C C -0.592 174.536 174.990 0.230 0.000 1.398 18 C CA -0.966 58.026 59.018 -0.044 0.000 1.339 18 C CB 1.166 28.871 27.740 -0.059 0.000 1.668 18 C HN 0.981 nan 8.230 nan 0.000 0.462 19 V N 1.573 121.558 119.914 0.119 0.000 2.709 19 V HA 0.496 4.585 4.120 -0.052 0.000 0.308 19 V C -0.891 175.159 176.094 -0.073 0.000 1.062 19 V CA 0.060 62.350 62.300 -0.017 0.000 0.901 19 V CB 2.050 33.665 31.823 -0.347 0.000 1.003 19 V HN 0.985 nan 8.190 nan 0.000 0.425 20 Q N 3.877 123.665 119.800 -0.020 0.000 2.304 20 Q HA 0.228 4.537 4.340 -0.052 0.000 0.260 20 Q C 0.697 176.696 176.000 -0.002 0.000 0.965 20 Q CA -0.173 55.625 55.803 -0.008 0.000 0.898 20 Q CB 1.651 30.401 28.738 0.020 0.000 1.196 20 Q HN 0.723 nan 8.270 nan 0.000 0.402 21 Q N 1.973 121.785 119.800 0.020 0.000 2.096 21 Q HA -0.222 4.087 4.340 -0.052 0.000 0.204 21 Q C 1.545 177.627 176.000 0.136 0.000 0.982 21 Q CA 1.485 57.353 55.803 0.109 0.000 0.850 21 Q CB 0.111 28.922 28.738 0.121 0.000 0.901 21 Q HN 0.713 nan 8.270 nan 0.000 0.422 22 E N 0.247 120.483 120.200 0.060 0.000 2.051 22 E HA -0.161 4.158 4.350 -0.052 0.000 0.192 22 E C 1.905 178.523 176.600 0.029 0.000 0.991 22 E CA 1.031 57.444 56.400 0.022 0.000 0.799 22 E CB -0.018 29.689 29.700 0.010 0.000 0.748 22 E HN 0.305 nan 8.360 nan 0.000 0.449 23 A N 0.857 123.705 122.820 0.046 0.000 1.940 23 A HA -0.178 4.111 4.320 -0.052 0.000 0.219 23 A C 2.124 179.768 177.584 0.100 0.000 1.176 23 A CA 1.289 53.364 52.037 0.063 0.000 0.631 23 A CB -0.627 18.409 19.000 0.060 0.000 0.814 23 A HN 0.384 nan 8.150 nan 0.000 0.446 24 L N -0.018 121.271 121.223 0.111 0.000 2.056 24 L HA -0.124 4.185 4.340 -0.052 0.000 0.207 24 L C 2.193 179.217 176.870 0.256 0.000 1.078 24 L CA 2.251 57.205 54.840 0.191 0.000 0.749 24 L CB -0.633 41.535 42.059 0.181 0.000 0.901 24 L HN 0.519 nan 8.230 nan 0.000 0.433 25 E N -0.590 119.654 120.200 0.074 0.000 2.070 25 E HA -0.284 4.035 4.350 -0.052 0.000 0.197 25 E C 2.168 178.732 176.600 -0.060 0.000 1.004 25 E CA 1.380 57.638 56.400 -0.238 0.000 0.805 25 E CB -0.325 29.145 29.700 -0.384 0.000 0.744 25 E HN 0.655 nan 8.360 nan 0.000 0.451 26 A N 1.340 124.165 122.820 0.007 0.000 1.858 26 A HA -0.253 4.036 4.320 -0.052 0.000 0.216 26 A C 2.117 179.747 177.584 0.077 0.000 1.190 26 A CA 1.829 53.883 52.037 0.028 0.000 0.617 26 A CB -0.907 18.116 19.000 0.037 0.000 0.827 26 A HN 0.414 nan 8.150 nan 0.000 0.443 27 H N 0.658 119.753 119.070 0.042 0.000 2.353 27 H HA -0.108 4.418 4.556 -0.051 0.000 0.298 27 H C -0.190 175.179 175.328 0.067 0.000 1.103 27 H CA 1.616 57.702 56.048 0.064 0.000 1.293 27 H CB -0.303 29.519 29.762 0.100 0.000 1.372 27 H HN 0.373 nan 8.280 nan 0.000 0.501 28 D N -1.289 119.261 120.400 0.249 0.000 2.433 28 D HA 0.106 4.715 4.640 -0.052 0.000 0.255 28 D C 1.600 177.922 176.300 0.037 0.000 1.226 28 D CA 0.432 54.531 54.000 0.165 0.000 1.015 28 D CB 0.068 41.040 40.800 0.286 0.000 1.091 28 D HN 0.372 nan 8.370 nan 0.000 0.527 29 G N -0.755 108.061 108.800 0.027 0.000 2.625 29 G HA2 0.092 4.021 3.960 -0.052 0.000 0.214 29 G HA3 0.092 4.021 3.960 -0.052 0.000 0.214 29 G C 0.568 175.450 174.900 -0.029 0.000 1.132 29 G CA 0.606 45.702 45.100 -0.007 0.000 0.782 29 G HN 0.550 nan 8.290 nan 0.000 0.538 30 A N 0.792 123.581 122.820 -0.051 0.000 2.440 30 A HA 0.547 4.836 4.320 -0.052 0.000 0.251 30 A C 0.982 178.480 177.584 -0.143 0.000 1.089 30 A CA 0.187 52.148 52.037 -0.127 0.000 0.779 30 A CB 0.295 19.111 19.000 -0.306 0.000 1.022 30 A HN 0.733 nan 8.150 nan 0.000 0.492 31 S N 2.188 117.817 115.700 -0.118 0.000 2.585 31 S HA 0.331 4.770 4.470 -0.052 0.000 0.273 31 S C -0.003 174.520 174.600 -0.129 0.000 1.339 31 S CA -0.596 57.544 58.200 -0.099 0.000 1.028 31 S CB 0.263 63.421 63.200 -0.070 0.000 0.906 31 S HN 0.559 nan 8.310 nan 0.000 0.528 32 K N 1.539 121.881 120.400 -0.098 0.000 2.548 32 K HA 0.271 4.560 4.320 -0.052 0.000 0.277 32 K C 1.409 177.951 176.600 -0.097 0.000 1.001 32 K CA 1.634 57.865 56.287 -0.093 0.000 1.102 32 K CB -0.748 31.716 32.500 -0.059 0.000 0.848 32 K HN 1.206 nan 8.250 nan 0.000 0.487 33 G N 2.328 111.064 108.800 -0.107 0.000 2.160 33 G HA2 -0.383 3.546 3.960 -0.052 0.000 0.251 33 G HA3 -0.383 3.546 3.960 -0.052 0.000 0.251 33 G C 0.863 175.717 174.900 -0.078 0.000 1.008 33 G CA 0.791 45.846 45.100 -0.075 0.000 0.724 33 G HN 0.639 nan 8.290 nan 0.000 0.514 34 K N -0.866 119.435 120.400 -0.166 0.000 2.155 34 K HA 0.132 4.421 4.320 -0.052 0.000 0.203 34 K C 1.886 178.546 176.600 0.100 0.000 1.052 34 K CA 1.572 57.793 56.287 -0.109 0.000 0.948 34 K CB -0.135 32.239 32.500 -0.210 0.000 0.728 34 K HN 0.676 nan 8.250 nan 0.000 0.448 35 Y N -1.115 119.171 120.300 -0.023 0.000 2.422 35 Y HA -0.037 4.482 4.550 -0.052 0.000 0.291 35 Y C 2.594 178.482 175.900 -0.020 0.000 1.144 35 Y CA 0.413 58.497 58.100 -0.027 0.000 1.208 35 Y CB -0.147 38.300 38.460 -0.022 0.000 1.195 35 Y HN 0.171 nan 8.280 nan 0.000 0.535 36 T N -1.146 113.483 114.554 0.125 0.000 2.915 36 T HA -0.092 4.227 4.350 -0.052 0.000 0.269 36 T C 1.437 176.162 174.700 0.041 0.000 1.071 36 T CA 1.126 63.265 62.100 0.065 0.000 1.132 36 T CB -0.191 68.695 68.868 0.030 0.000 0.878 36 T HN 0.090 nan 8.240 nan 0.000 0.479 37 I N 1.157 121.745 120.570 0.030 0.000 3.132 37 I HA 0.338 4.478 4.170 -0.052 0.000 0.255 37 I C 2.930 179.061 176.117 0.022 0.000 1.118 37 I CA 0.772 62.080 61.300 0.014 0.000 1.463 37 I CB -1.724 36.272 38.000 -0.006 0.000 1.356 37 I HN 0.369 nan 8.210 nan 0.000 0.463 38 G N 1.926 110.741 108.800 0.026 0.000 2.529 38 G HA2 -0.219 3.711 3.960 -0.052 0.000 0.219 38 G HA3 -0.219 3.711 3.960 -0.052 0.000 0.219 38 G C 1.742 176.660 174.900 0.030 0.000 1.177 38 G CA 0.975 46.090 45.100 0.024 0.000 0.773 38 G HN 0.304 nan 8.290 nan 0.000 0.573 39 L N -0.077 121.175 121.223 0.048 0.000 2.209 39 L HA 0.260 4.569 4.340 -0.052 0.000 0.207 39 L C 2.140 179.095 176.870 0.140 0.000 1.094 39 L CA 0.572 55.444 54.840 0.053 0.000 0.790 39 L CB -0.201 41.850 42.059 -0.014 0.000 0.932 39 L HN 0.455 nan 8.230 nan 0.000 0.447 40 G N 0.073 108.926 108.800 0.087 0.000 2.160 40 G HA2 -0.198 3.731 3.960 -0.052 0.000 0.244 40 G HA3 -0.198 3.731 3.960 -0.052 0.000 0.244 40 G C -0.005 174.930 174.900 0.058 0.000 1.022 40 G CA -0.221 44.918 45.100 0.065 0.000 0.741 40 G HN 0.263 nan 8.290 nan 0.000 0.508 41 Q N -0.442 119.395 119.800 0.061 0.000 2.306 41 Q HA 0.519 4.828 4.340 -0.052 0.000 0.265 41 Q C 0.290 176.308 176.000 0.031 0.000 1.022 41 Q CA -0.667 55.158 55.803 0.038 0.000 0.853 41 Q CB 1.793 30.550 28.738 0.032 0.000 1.327 41 Q HN 0.264 nan 8.270 nan 0.000 0.449 42 D N -0.405 119.998 120.400 0.004 0.000 2.514 42 D HA 0.103 4.712 4.640 -0.052 0.000 0.249 42 D C 0.185 176.477 176.300 -0.014 0.000 1.036 42 D CA 0.423 54.423 54.000 0.001 0.000 0.911 42 D CB 0.961 41.756 40.800 -0.008 0.000 1.145 42 D HN 0.363 nan 8.370 nan 0.000 0.495 43 C N 0.735 120.010 119.300 -0.041 0.000 3.090 43 C HA 0.724 5.153 4.460 -0.052 0.000 0.305 43 C C -1.661 173.280 174.990 -0.080 0.000 1.292 43 C CA -0.741 58.241 59.018 -0.060 0.000 1.482 43 C CB 1.036 28.735 27.740 -0.070 0.000 1.897 43 C HN 0.225 nan 8.230 nan 0.000 0.469 44 L N 3.994 125.167 121.223 -0.084 0.000 2.406 44 L HA 0.732 5.041 4.340 -0.052 0.000 0.270 44 L C 0.104 176.974 176.870 0.001 0.000 0.982 44 L CA -0.038 54.763 54.840 -0.066 0.000 0.843 44 L CB 1.324 43.303 42.059 -0.133 0.000 1.225 44 L HN 0.936 nan 8.230 nan 0.000 0.412 45 A N 4.649 127.453 122.820 -0.026 0.000 2.331 45 A HA 0.691 4.980 4.320 -0.052 0.000 0.283 45 A C -0.842 176.805 177.584 0.106 0.000 1.142 45 A CA -0.239 51.774 52.037 -0.040 0.000 0.812 45 A CB 0.226 19.169 19.000 -0.096 0.000 1.074 45 A HN 0.654 nan 8.150 nan 0.000 0.497 46 F N -0.372 119.590 119.950 0.020 0.000 2.613 46 F HA 0.649 5.145 4.527 -0.051 0.000 0.314 46 F C -0.659 175.177 175.800 0.060 0.000 1.075 46 F CA -1.521 56.522 58.000 0.071 0.000 0.945 46 F CB 0.496 39.590 39.000 0.157 0.000 1.310 46 F HN 0.415 nan 8.300 nan 0.000 0.467 47 C N 2.226 121.666 119.300 0.234 0.000 2.435 47 C HA 0.593 5.022 4.460 -0.052 0.000 0.375 47 C C 0.949 176.097 174.990 0.263 0.000 1.281 47 C CA -0.180 58.936 59.018 0.164 0.000 1.963 47 C CB 0.106 27.945 27.740 0.166 0.000 2.490 47 C HN 0.965 nan 8.230 nan 0.000 0.557 48 T N -0.207 114.452 114.554 0.176 0.000 2.770 48 T HA 0.166 4.485 4.350 -0.052 0.000 0.281 48 T C 1.107 175.921 174.700 0.190 0.000 0.981 48 T CA -0.398 61.835 62.100 0.221 0.000 0.955 48 T CB 0.584 69.563 68.868 0.185 0.000 1.060 48 T HN 0.766 nan 8.240 nan 0.000 0.531 49 E N -0.419 119.887 120.200 0.177 0.000 2.233 49 E HA -0.139 4.180 4.350 -0.052 0.000 0.199 49 E C 1.682 178.407 176.600 0.209 0.000 1.004 49 E CA 0.950 57.454 56.400 0.173 0.000 0.819 49 E CB -0.276 29.511 29.700 0.146 0.000 0.738 49 E HN 0.603 nan 8.360 nan 0.000 0.478 50 L N 0.260 121.607 121.223 0.207 0.000 2.492 50 L HA 0.071 4.380 4.340 -0.052 0.000 0.223 50 L C 0.414 177.455 176.870 0.285 0.000 1.132 50 L CA 0.488 55.483 54.840 0.258 0.000 0.850 50 L CB -0.049 42.147 42.059 0.228 0.000 0.966 50 L HN 0.004 nan 8.230 nan 0.000 0.454 51 E N 0.352 120.694 120.200 0.237 0.000 2.266 51 E HA 0.387 4.706 4.350 -0.052 0.000 0.268 51 E C -1.352 175.367 176.600 0.198 0.000 0.879 51 E CA -0.630 55.912 56.400 0.236 0.000 0.762 51 E CB 2.134 31.971 29.700 0.227 0.000 1.199 51 E HN 0.036 nan 8.360 nan 0.000 0.422 52 D N -0.904 119.599 120.400 0.172 0.000 2.664 52 D HA 0.091 4.700 4.640 -0.052 0.000 0.292 52 D C 0.852 177.161 176.300 0.013 0.000 1.214 52 D CA -0.703 53.358 54.000 0.102 0.000 0.932 52 D CB 0.332 41.195 40.800 0.105 0.000 1.420 52 D HN 0.215 nan 8.370 nan 0.000 0.471 53 V N -1.384 118.506 119.914 -0.040 0.000 2.568 53 V HA -0.126 3.963 4.120 -0.052 0.000 0.253 53 V C 1.974 177.923 176.094 -0.242 0.000 1.072 53 V CA 1.306 63.548 62.300 -0.095 0.000 1.084 53 V CB -1.140 30.629 31.823 -0.091 0.000 0.676 53 V HN 0.578 nan 8.190 nan 0.000 0.469 54 I N 2.047 122.393 120.570 -0.373 0.000 2.193 54 I HA -0.158 3.981 4.170 -0.052 0.000 0.240 54 I C 2.974 178.562 176.117 -0.882 0.000 1.084 54 I CA 1.725 62.588 61.300 -0.728 0.000 1.365 54 I CB -0.500 36.926 38.000 -0.956 0.000 1.064 54 I HN 0.497 nan 8.210 nan 0.000 0.410 55 S N 1.180 116.545 115.700 -0.558 0.000 2.370 55 S HA -0.232 4.207 4.470 -0.052 0.000 0.226 55 S C 2.105 176.573 174.600 -0.220 0.000 1.033 55 S CA 1.237 59.256 58.200 -0.302 0.000 1.011 55 S CB -0.636 62.645 63.200 0.134 0.000 0.852 55 S HN 0.327 nan 8.310 nan 0.000 0.457 56 M N 1.479 120.991 119.600 -0.148 0.000 2.149 56 M HA -0.074 4.375 4.480 -0.052 0.000 0.261 56 M C 2.575 178.805 176.300 -0.116 0.000 1.064 56 M CA 1.580 56.836 55.300 -0.073 0.000 1.102 56 M CB -0.736 31.957 32.600 0.154 0.000 1.369 56 M HN 0.399 nan 8.290 nan 0.000 0.408 57 S N 0.228 115.799 115.700 -0.216 0.000 2.368 57 S HA -0.087 4.352 4.470 -0.052 0.000 0.225 57 S C 1.553 176.050 174.600 -0.171 0.000 1.030 57 S CA 1.117 59.192 58.200 -0.207 0.000 0.999 57 S CB -0.323 62.694 63.200 -0.305 0.000 0.844 57 S HN 0.285 nan 8.310 nan 0.000 0.459 58 F N 2.769 122.515 119.950 -0.340 0.000 2.134 58 F HA -0.061 4.435 4.527 -0.052 0.000 0.299 58 F C 2.214 177.854 175.800 -0.267 0.000 1.097 58 F CA 0.372 58.059 58.000 -0.520 0.000 1.264 58 F CB -1.247 36.989 39.000 -1.273 0.000 1.001 58 F HN 0.176 nan 8.300 nan 0.000 0.479 59 N N 0.496 119.200 118.700 0.006 0.000 2.043 59 N HA -0.176 4.533 4.740 -0.052 0.000 0.193 59 N C 2.110 177.637 175.510 0.028 0.000 1.037 59 N CA 1.668 54.696 53.050 -0.036 0.000 0.851 59 N CB -0.949 37.198 38.487 -0.566 0.000 1.027 59 N HN 0.263 nan 8.380 nan 0.000 0.422 60 A N 0.932 123.777 122.820 0.041 0.000 1.877 60 A HA -0.077 4.212 4.320 -0.052 0.000 0.216 60 A C 2.599 180.242 177.584 0.098 0.000 1.186 60 A CA 1.516 53.615 52.037 0.103 0.000 0.620 60 A CB -0.852 18.214 19.000 0.110 0.000 0.822 60 A HN 0.119 nan 8.150 nan 0.000 0.443 61 V N -0.441 119.520 119.914 0.078 0.000 2.307 61 V HA -0.206 3.883 4.120 -0.052 0.000 0.245 61 V C 2.745 178.885 176.094 0.076 0.000 1.045 61 V CA 2.425 64.776 62.300 0.087 0.000 1.024 61 V CB -1.232 30.650 31.823 0.098 0.000 0.651 61 V HN 0.599 nan 8.190 nan 0.000 0.449 62 T N -0.745 113.850 114.554 0.069 0.000 2.684 62 T HA -0.226 4.093 4.350 -0.052 0.000 0.267 62 T C 2.158 176.907 174.700 0.082 0.000 1.036 62 T CA 2.033 64.175 62.100 0.069 0.000 1.148 62 T CB -0.307 68.647 68.868 0.144 0.000 0.863 62 T HN 0.459 nan 8.240 nan 0.000 0.436 63 S N 0.435 116.194 115.700 0.099 0.000 2.368 63 S HA 0.033 4.472 4.470 -0.052 0.000 0.224 63 S C 1.951 176.636 174.600 0.142 0.000 1.029 63 S CA 0.802 59.062 58.200 0.100 0.000 0.988 63 S CB -0.453 62.810 63.200 0.105 0.000 0.838 63 S HN 0.442 nan 8.310 nan 0.000 0.462 64 L N 0.657 121.993 121.223 0.188 0.000 1.994 64 L HA -0.094 4.215 4.340 -0.052 0.000 0.208 64 L C 2.045 179.095 176.870 0.301 0.000 1.071 64 L CA 1.313 56.338 54.840 0.307 0.000 0.745 64 L CB -0.337 41.834 42.059 0.188 0.000 0.892 64 L HN 0.297 nan 8.230 nan 0.000 0.431 65 L N 0.062 121.388 121.223 0.172 0.000 2.083 65 L HA -0.220 4.090 4.340 -0.052 0.000 0.209 65 L C 2.582 179.523 176.870 0.119 0.000 1.083 65 L CA 1.665 56.587 54.840 0.138 0.000 0.752 65 L CB -1.278 40.827 42.059 0.076 0.000 0.899 65 L HN 0.430 nan 8.230 nan 0.000 0.433 66 E N -0.181 120.072 120.200 0.090 0.000 2.046 66 E HA -0.194 4.125 4.350 -0.052 0.000 0.190 66 E C 2.002 178.627 176.600 0.042 0.000 0.982 66 E CA 1.063 57.495 56.400 0.054 0.000 0.800 66 E CB 0.232 29.951 29.700 0.032 0.000 0.756 66 E HN 0.461 nan 8.360 nan 0.000 0.449 67 K N -0.649 119.774 120.400 0.038 0.000 2.137 67 K HA -0.066 4.223 4.320 -0.052 0.000 0.202 67 K C 1.717 178.230 176.600 -0.146 0.000 1.052 67 K CA 0.715 56.954 56.287 -0.081 0.000 0.961 67 K CB 0.017 32.419 32.500 -0.164 0.000 0.741 67 K HN 0.197 nan 8.250 nan 0.000 0.452 68 Y N 1.109 121.428 120.300 0.033 0.000 2.490 68 Y HA 0.131 4.648 4.550 -0.055 0.000 0.281 68 Y C -0.089 175.813 175.900 0.003 0.000 1.174 68 Y CA -0.001 58.112 58.100 0.023 0.000 1.295 68 Y CB 0.097 38.621 38.460 0.107 0.000 1.062 68 Y HN -0.094 nan 8.280 nan 0.000 0.522 69 K N 0.656 121.139 120.400 0.137 0.000 3.150 69 K HA -0.179 4.110 4.320 -0.052 0.000 0.267 69 K C -0.895 175.786 176.600 0.136 0.000 1.028 69 K CA 0.213 56.558 56.287 0.097 0.000 0.753 69 K CB -1.505 31.022 32.500 0.046 0.000 1.288 69 K HN 0.203 nan 8.250 nan 0.000 0.473 70 I N 1.172 121.846 120.570 0.173 0.000 2.395 70 I HA 0.074 4.213 4.170 -0.052 0.000 0.289 70 I C 0.763 176.993 176.117 0.187 0.000 1.023 70 I CA -0.491 60.935 61.300 0.210 0.000 1.350 70 I CB 1.031 39.142 38.000 0.185 0.000 1.409 70 I HN 0.100 nan 8.210 nan 0.000 0.507 71 D N 8.430 128.959 120.400 0.215 0.000 2.312 71 D HA 0.222 4.831 4.640 -0.052 0.000 0.252 71 D C -1.764 174.661 176.300 0.208 0.000 1.150 71 D CA -1.660 52.441 54.000 0.169 0.000 0.870 71 D CB 1.591 42.479 40.800 0.147 0.000 1.153 71 D HN 0.183 nan 8.370 nan 0.000 0.457 72 P HA -0.150 nan 4.420 nan 0.000 0.218 72 P C 0.694 178.206 177.300 0.352 0.000 1.148 72 P CA 1.297 64.552 63.100 0.259 0.000 0.822 72 P CB 0.152 31.880 31.700 0.047 0.000 0.784 73 K N -0.679 119.850 120.400 0.215 0.000 2.360 73 K HA -0.106 4.183 4.320 -0.052 0.000 0.201 73 K C 1.650 178.333 176.600 0.138 0.000 1.046 73 K CA 0.759 57.141 56.287 0.159 0.000 0.945 73 K CB -0.188 32.371 32.500 0.098 0.000 0.750 73 K HN 0.170 nan 8.250 nan 0.000 0.464 74 Q N 0.288 120.201 119.800 0.188 0.000 2.403 74 Q HA 0.092 4.401 4.340 -0.052 0.000 0.203 74 Q C 0.056 176.196 176.000 0.232 0.000 0.932 74 Q CA 0.365 56.267 55.803 0.166 0.000 0.945 74 Q CB 0.443 29.308 28.738 0.212 0.000 1.045 74 Q HN 0.192 nan 8.270 nan 0.000 0.511 75 I N 0.133 120.847 120.570 0.240 0.000 2.325 75 I HA 0.191 4.330 4.170 -0.052 0.000 0.291 75 I C 1.318 177.452 176.117 0.029 0.000 1.019 75 I CA -0.011 61.394 61.300 0.174 0.000 1.302 75 I CB 0.997 39.062 38.000 0.108 0.000 1.401 75 I HN -0.023 nan 8.210 nan 0.000 0.485 76 G N 6.396 115.254 108.800 0.098 0.000 2.784 76 G HA2 0.071 4.000 3.960 -0.052 0.000 0.208 76 G HA3 0.071 4.000 3.960 -0.052 0.000 0.208 76 G C 0.696 175.359 174.900 -0.394 0.000 1.120 76 G CA -0.114 45.008 45.100 0.036 0.000 0.774 76 G HN 0.509 nan 8.290 nan 0.000 0.528 77 R N -0.292 119.834 120.500 -0.624 0.000 2.538 77 R HA 0.609 4.918 4.340 -0.052 0.000 0.292 77 R C -2.179 173.855 176.300 -0.442 0.000 1.008 77 R CA -0.739 54.875 56.100 -0.811 0.000 0.896 77 R CB 1.645 31.024 30.300 -1.534 0.000 1.187 77 R HN 0.058 nan 8.270 nan 0.000 0.440 78 L N 3.101 124.100 121.223 -0.373 0.000 2.349 78 L HA 0.528 4.837 4.340 -0.052 0.000 0.278 78 L C -1.268 175.477 176.870 -0.210 0.000 0.996 78 L CA 0.021 54.709 54.840 -0.254 0.000 0.825 78 L CB 1.827 43.721 42.059 -0.275 0.000 1.243 78 L HN 0.732 nan 8.230 nan 0.000 0.412 79 E N 3.440 123.540 120.200 -0.168 0.000 2.288 79 E HA 0.676 4.995 4.350 -0.052 0.000 0.268 79 E C -1.513 175.020 176.600 -0.112 0.000 0.885 79 E CA -0.954 55.359 56.400 -0.146 0.000 0.767 79 E CB 2.831 32.435 29.700 -0.161 0.000 1.220 79 E HN 0.383 nan 8.360 nan 0.000 0.427 80 V N 1.317 121.174 119.914 -0.094 0.000 2.540 80 V HA 0.594 4.683 4.120 -0.052 0.000 0.302 80 V C 0.174 176.224 176.094 -0.073 0.000 1.035 80 V CA -0.758 61.495 62.300 -0.077 0.000 0.873 80 V CB 1.813 33.600 31.823 -0.061 0.000 0.992 80 V HN 0.764 nan 8.190 nan 0.000 0.428 81 G N 1.967 110.724 108.800 -0.072 0.000 2.372 81 G HA2 0.657 4.586 3.960 -0.052 0.000 0.323 81 G HA3 0.657 4.586 3.960 -0.052 0.000 0.323 81 G C -0.615 174.272 174.900 -0.022 0.000 1.152 81 G CA -0.294 44.772 45.100 -0.056 0.000 0.906 81 G HN 0.839 nan 8.290 nan 0.000 0.460 82 S N 0.271 115.966 115.700 -0.008 0.000 2.595 82 S HA 0.394 4.833 4.470 -0.052 0.000 0.270 82 S C -0.210 174.395 174.600 0.008 0.000 1.145 82 S CA -0.177 58.025 58.200 0.004 0.000 0.825 82 S CB 1.422 64.611 63.200 -0.018 0.000 1.107 82 S HN 0.843 nan 8.310 nan 0.000 0.461 83 E N 0.135 120.335 120.200 -0.000 0.000 2.714 83 E HA 0.246 4.565 4.350 -0.052 0.000 0.219 83 E C -0.684 175.897 176.600 -0.033 0.000 0.979 83 E CA -0.391 56.006 56.400 -0.005 0.000 1.092 83 E CB 0.448 30.154 29.700 0.009 0.000 1.049 83 E HN 0.365 nan 8.360 nan 0.000 0.487 84 T N 1.784 116.310 114.554 -0.048 0.000 2.794 84 T HA 0.260 4.579 4.350 -0.052 0.000 0.304 84 T C -0.114 174.581 174.700 -0.008 0.000 0.973 84 T CA -0.400 61.675 62.100 -0.042 0.000 0.972 84 T CB 1.335 70.165 68.868 -0.062 0.000 0.952 84 T HN -0.018 nan 8.240 nan 0.000 0.509 85 V N 5.773 125.705 119.914 0.030 0.000 2.408 85 V HA 0.178 4.267 4.120 -0.052 0.000 0.267 85 V C 0.961 177.057 176.094 0.004 0.000 1.047 85 V CA -0.370 61.943 62.300 0.022 0.000 0.937 85 V CB 0.639 32.484 31.823 0.038 0.000 0.999 85 V HN 0.809 nan 8.190 nan 0.000 0.472 86 I N 1.988 122.543 120.570 -0.026 0.000 2.731 86 I HA 0.200 4.339 4.170 -0.052 0.000 0.260 86 I C 0.824 176.917 176.117 -0.041 0.000 1.138 86 I CA 1.183 62.454 61.300 -0.049 0.000 1.461 86 I CB 0.108 38.049 38.000 -0.098 0.000 1.128 86 I HN 0.642 nan 8.210 nan 0.000 0.438 87 D N 0.319 120.715 120.400 -0.006 0.000 2.661 87 D HA 0.180 4.789 4.640 -0.052 0.000 0.228 87 D C 0.109 176.398 176.300 -0.019 0.000 1.183 87 D CA -0.313 53.675 54.000 -0.020 0.000 0.844 87 D CB 2.380 43.205 40.800 0.042 0.000 1.555 87 D HN -0.097 nan 8.370 nan 0.000 0.453 88 K N 0.400 120.776 120.400 -0.040 0.000 2.426 88 K HA 0.034 4.323 4.320 -0.052 0.000 0.193 88 K C 1.201 177.790 176.600 -0.018 0.000 1.028 88 K CA 0.166 56.439 56.287 -0.024 0.000 1.047 88 K CB 0.541 33.023 32.500 -0.029 0.000 0.821 88 K HN 0.158 nan 8.250 nan 0.000 0.513 89 S N 0.446 116.134 115.700 -0.020 0.000 2.931 89 S HA 0.067 4.506 4.470 -0.052 0.000 0.251 89 S C 0.229 174.819 174.600 -0.016 0.000 1.078 89 S CA -0.210 57.977 58.200 -0.022 0.000 0.835 89 S CB 0.336 63.517 63.200 -0.032 0.000 0.798 89 S HN 0.044 nan 8.310 nan 0.000 0.495 90 K N 3.273 123.668 120.400 -0.008 0.000 2.310 90 K HA 0.273 4.562 4.320 -0.052 0.000 0.290 90 K C -0.209 176.434 176.600 0.071 0.000 1.077 90 K CA -0.188 56.095 56.287 -0.007 0.000 0.922 90 K CB 0.577 33.049 32.500 -0.047 0.000 1.057 90 K HN 0.496 nan 8.250 nan 0.000 0.479 91 S N 3.583 119.309 115.700 0.042 0.000 2.585 91 S HA 0.091 4.530 4.470 -0.052 0.000 0.273 91 S C 1.492 176.199 174.600 0.178 0.000 1.339 91 S CA -0.614 57.626 58.200 0.067 0.000 1.028 91 S CB 0.664 63.870 63.200 0.011 0.000 0.906 91 S HN 0.640 nan 8.310 nan 0.000 0.528 92 I N 1.099 121.745 120.570 0.127 0.000 2.335 92 I HA -0.188 3.951 4.170 -0.052 0.000 0.251 92 I C 2.759 178.952 176.117 0.128 0.000 1.129 92 I CA 1.261 62.630 61.300 0.114 0.000 1.402 92 I CB -0.329 37.635 38.000 -0.061 0.000 1.069 92 I HN 0.745 nan 8.210 nan 0.000 0.424 93 K N 1.086 121.518 120.400 0.054 0.000 2.063 93 K HA -0.228 4.061 4.320 -0.052 0.000 0.208 93 K C 2.173 178.797 176.600 0.039 0.000 1.048 93 K CA 2.425 58.722 56.287 0.017 0.000 0.928 93 K CB -0.494 31.984 32.500 -0.036 0.000 0.713 93 K HN 0.499 nan 8.250 nan 0.000 0.442 94 T N -1.241 113.326 114.554 0.021 0.000 2.720 94 T HA -0.142 4.177 4.350 -0.052 0.000 0.268 94 T C 2.055 176.733 174.700 -0.038 0.000 1.037 94 T CA 1.349 63.417 62.100 -0.053 0.000 1.144 94 T CB -0.724 68.052 68.868 -0.154 0.000 0.864 94 T HN 0.120 nan 8.240 nan 0.000 0.444 95 F N 1.372 121.306 119.950 -0.026 0.000 2.091 95 F HA 0.001 4.497 4.527 -0.052 0.000 0.299 95 F C 2.246 178.117 175.800 0.119 0.000 1.103 95 F CA 0.773 58.771 58.000 -0.004 0.000 1.228 95 F CB -0.787 38.119 39.000 -0.158 0.000 0.984 95 F HN 0.106 nan 8.300 nan 0.000 0.477 96 L N -0.710 120.672 121.223 0.264 0.000 2.265 96 L HA -0.198 4.111 4.340 -0.052 0.000 0.215 96 L C 2.109 179.202 176.870 0.371 0.000 1.117 96 L CA 1.356 56.391 54.840 0.325 0.000 0.782 96 L CB -1.045 41.122 42.059 0.180 0.000 0.914 96 L HN 0.169 nan 8.230 nan 0.000 0.441 97 M N -1.417 118.335 119.600 0.254 0.000 2.460 97 M HA -0.184 4.265 4.480 -0.052 0.000 0.263 97 M C 2.105 178.538 176.300 0.221 0.000 1.071 97 M CA 0.934 56.388 55.300 0.257 0.000 1.096 97 M CB -1.026 31.627 32.600 0.088 0.000 1.408 97 M HN 0.403 nan 8.290 nan 0.000 0.463 98 Q N 0.617 120.510 119.800 0.155 0.000 2.133 98 Q HA -0.193 4.116 4.340 -0.052 0.000 0.208 98 Q C 1.896 177.867 176.000 -0.048 0.000 0.991 98 Q CA 1.480 57.308 55.803 0.042 0.000 0.867 98 Q CB -0.115 28.634 28.738 0.019 0.000 0.911 98 Q HN 0.502 nan 8.270 nan 0.000 0.417 99 L N -0.857 120.304 121.223 -0.104 0.000 2.275 99 L HA -0.112 4.197 4.340 -0.052 0.000 0.215 99 L C 1.345 177.974 176.870 -0.403 0.000 1.119 99 L CA 0.645 55.288 54.840 -0.329 0.000 0.790 99 L CB -0.103 41.662 42.059 -0.490 0.000 0.919 99 L HN 0.219 nan 8.230 nan 0.000 0.443 100 F N -0.543 119.399 119.950 -0.015 0.000 2.721 100 F HA 0.042 4.538 4.527 -0.052 0.000 0.301 100 F C 2.178 177.973 175.800 -0.008 0.000 1.096 100 F CA -0.077 57.920 58.000 -0.004 0.000 1.308 100 F CB 0.053 39.053 39.000 0.000 0.000 1.086 100 F HN 0.097 nan 8.300 nan 0.000 0.587 101 E N 0.567 120.831 120.200 0.108 0.000 2.086 101 E HA -0.096 4.223 4.350 -0.052 0.000 0.190 101 E C 0.997 177.617 176.600 0.033 0.000 0.975 101 E CA 0.749 57.188 56.400 0.065 0.000 0.813 101 E CB -0.384 29.341 29.700 0.042 0.000 0.768 101 E HN 0.248 nan 8.360 nan 0.000 0.457 102 K N 0.901 121.305 120.400 0.006 0.000 2.665 102 K HA 0.062 4.351 4.320 -0.052 0.000 0.214 102 K C 0.663 177.263 176.600 -0.001 0.000 1.032 102 K CA 0.331 56.615 56.287 -0.003 0.000 1.198 102 K CB -0.095 32.394 32.500 -0.018 0.000 0.941 102 K HN 0.353 nan 8.250 nan 0.000 0.491 103 C N -4.327 114.984 119.300 0.019 0.000 3.865 103 C HA 0.462 4.891 4.460 -0.052 0.000 0.297 103 C C 1.171 176.192 174.990 0.051 0.000 1.758 103 C CA -0.138 58.899 59.018 0.030 0.000 1.778 103 C CB -0.379 27.378 27.740 0.029 0.000 3.158 103 C HN 0.520 nan 8.230 nan 0.000 0.598 104 G N 2.429 111.262 108.800 0.055 0.000 2.143 104 G HA2 -0.258 3.671 3.960 -0.052 0.000 0.248 104 G HA3 -0.258 3.671 3.960 -0.052 0.000 0.248 104 G C -0.255 174.681 174.900 0.061 0.000 0.991 104 G CA 0.513 45.643 45.100 0.049 0.000 0.689 104 G HN 0.778 nan 8.290 nan 0.000 0.522 105 N N 1.004 119.768 118.700 0.106 0.000 2.868 105 N HA 0.383 5.092 4.740 -0.052 0.000 0.252 105 N C 1.600 177.142 175.510 0.052 0.000 1.130 105 N CA 0.566 53.675 53.050 0.098 0.000 1.026 105 N CB 0.279 38.870 38.487 0.173 0.000 1.335 105 N HN 0.391 nan 8.380 nan 0.000 0.516 106 T N -2.276 112.286 114.554 0.013 0.000 3.022 106 T HA 0.067 4.386 4.350 -0.052 0.000 0.250 106 T C 0.513 175.179 174.700 -0.057 0.000 1.060 106 T CA -0.153 61.936 62.100 -0.017 0.000 1.013 106 T CB 0.048 68.912 68.868 -0.006 0.000 0.982 106 T HN 0.117 nan 8.240 nan 0.000 0.508 107 D N 2.254 122.622 120.400 -0.053 0.000 2.558 107 D HA 0.290 4.899 4.640 -0.052 0.000 0.221 107 D C -0.994 175.245 176.300 -0.101 0.000 1.143 107 D CA -0.207 53.755 54.000 -0.062 0.000 1.010 107 D CB -0.062 40.717 40.800 -0.035 0.000 1.068 107 D HN 0.161 nan 8.370 nan 0.000 0.511 108 V N 3.674 123.497 119.914 -0.152 0.000 2.445 108 V HA 0.190 4.279 4.120 -0.052 0.000 0.283 108 V C 0.456 176.394 176.094 -0.260 0.000 1.014 108 V CA -0.974 61.181 62.300 -0.241 0.000 0.852 108 V CB 1.540 33.155 31.823 -0.347 0.000 1.021 108 V HN 0.261 nan 8.190 nan 0.000 0.435 109 E N 2.407 122.418 120.200 -0.315 0.000 2.410 109 E HA 0.555 4.874 4.350 -0.052 0.000 0.255 109 E C 0.654 177.050 176.600 -0.341 0.000 1.194 109 E CA 0.700 56.908 56.400 -0.319 0.000 0.955 109 E CB 0.914 30.380 29.700 -0.390 0.000 0.988 109 E HN 1.100 nan 8.360 nan 0.000 0.461 110 G N -1.072 107.570 108.800 -0.263 0.000 2.650 110 G HA2 0.054 3.983 3.960 -0.052 0.000 0.686 110 G HA3 0.054 3.983 3.960 -0.052 0.000 0.686 110 G C -0.496 174.308 174.900 -0.160 0.000 1.205 110 G CA -0.515 44.450 45.100 -0.226 0.000 0.781 110 G HN 0.728 nan 8.290 nan 0.000 0.648 111 V N -2.359 117.479 119.914 -0.127 0.000 3.703 111 V HA 0.962 5.051 4.120 -0.052 0.000 0.306 111 V C -0.345 175.701 176.094 -0.079 0.000 1.407 111 V CA -0.229 62.016 62.300 -0.092 0.000 0.974 111 V CB 1.113 32.892 31.823 -0.072 0.000 1.188 111 V HN 0.759 nan 8.190 nan 0.000 0.477 112 D N 1.353 121.720 120.400 -0.056 0.000 2.255 112 D HA 0.693 5.302 4.640 -0.052 0.000 0.249 112 D C -0.546 175.727 176.300 -0.045 0.000 1.078 112 D CA 0.330 54.301 54.000 -0.047 0.000 0.896 112 D CB 1.478 42.262 40.800 -0.027 0.000 1.194 112 D HN 0.670 nan 8.370 nan 0.000 0.429 113 S N 0.643 116.314 115.700 -0.047 0.000 2.478 113 S HA 0.612 5.051 4.470 -0.052 0.000 0.312 113 S C -0.616 173.976 174.600 -0.014 0.000 1.094 113 S CA -0.752 57.427 58.200 -0.036 0.000 1.081 113 S CB 1.312 64.478 63.200 -0.056 0.000 1.007 113 S HN 0.332 nan 8.310 nan 0.000 0.475 114 T N 2.758 117.316 114.554 0.006 0.000 2.812 114 T HA 0.589 4.908 4.350 -0.052 0.000 0.282 114 T C -0.627 174.102 174.700 0.048 0.000 0.990 114 T CA -0.797 61.318 62.100 0.025 0.000 0.960 114 T CB 0.766 69.647 68.868 0.022 0.000 0.948 114 T HN 0.569 nan 8.240 nan 0.000 0.438 115 N N 1.290 120.033 118.700 0.073 0.000 2.812 115 N HA 0.487 5.196 4.740 -0.052 0.000 0.262 115 N C 0.361 175.904 175.510 0.055 0.000 1.241 115 N CA 0.537 53.620 53.050 0.055 0.000 0.854 115 N CB 0.564 39.064 38.487 0.021 0.000 1.506 115 N HN 0.896 nan 8.380 nan 0.000 0.576 116 A N 1.495 124.344 122.820 0.047 0.000 5.042 116 A HA -0.338 3.951 4.320 -0.052 0.000 0.334 116 A C 0.770 178.385 177.584 0.052 0.000 1.811 116 A CA 1.588 53.649 52.037 0.040 0.000 0.704 116 A CB -1.792 17.208 19.000 -0.001 0.000 1.410 116 A HN 0.955 nan 8.150 nan 0.000 0.386 117 C N -2.793 116.508 119.300 0.001 0.000 2.741 117 C HA 0.596 5.025 4.460 -0.052 0.000 0.267 117 C C 1.092 176.062 174.990 -0.034 0.000 1.549 117 C CA 0.446 59.456 59.018 -0.014 0.000 1.772 117 C CB -1.311 26.305 27.740 -0.207 0.000 2.962 117 C HN 0.644 nan 8.230 nan 0.000 0.514 118 Y N 1.469 121.702 120.300 -0.112 0.000 2.559 118 Y HA 0.277 4.796 4.550 -0.051 0.000 0.279 118 Y C 2.226 178.110 175.900 -0.026 0.000 1.117 118 Y CA 1.341 59.386 58.100 -0.093 0.000 1.263 118 Y CB -0.443 37.921 38.460 -0.160 0.000 1.230 118 Y HN 0.270 nan 8.280 nan 0.000 0.528 119 G N 0.390 109.193 108.800 0.006 0.000 2.606 119 G HA2 -0.376 3.553 3.960 -0.052 0.000 0.223 119 G HA3 -0.376 3.553 3.960 -0.052 0.000 0.223 119 G C 1.793 176.609 174.900 -0.141 0.000 1.106 119 G CA 1.170 46.239 45.100 -0.052 0.000 0.745 119 G HN 0.598 nan 8.290 nan 0.000 0.597 120 G N -0.098 108.633 108.800 -0.114 0.000 2.404 120 G HA2 -0.110 3.819 3.960 -0.052 0.000 0.215 120 G HA3 -0.110 3.819 3.960 -0.052 0.000 0.215 120 G C 1.836 176.593 174.900 -0.237 0.000 1.174 120 G CA 1.698 46.718 45.100 -0.133 0.000 0.780 120 G HN 0.390 nan 8.290 nan 0.000 0.537 121 T N 1.924 116.328 114.554 -0.251 0.000 2.652 121 T HA -0.066 4.253 4.350 -0.052 0.000 0.267 121 T C 2.833 177.238 174.700 -0.492 0.000 1.039 121 T CA 1.775 63.657 62.100 -0.365 0.000 1.153 121 T CB -0.550 67.951 68.868 -0.612 0.000 0.863 121 T HN 0.374 nan 8.240 nan 0.000 0.428 122 A N 1.633 124.078 122.820 -0.625 0.000 1.892 122 A HA -0.023 4.266 4.320 -0.052 0.000 0.218 122 A C 2.664 180.120 177.584 -0.213 0.000 1.188 122 A CA 2.261 54.119 52.037 -0.298 0.000 0.631 122 A CB -1.265 17.672 19.000 -0.105 0.000 0.822 122 A HN 0.547 nan 8.150 nan 0.000 0.447 123 A N -0.733 121.961 122.820 -0.210 0.000 1.902 123 A HA -0.014 4.275 4.320 -0.052 0.000 0.217 123 A C 2.158 179.617 177.584 -0.209 0.000 1.181 123 A CA 1.774 53.702 52.037 -0.182 0.000 0.623 123 A CB -0.647 18.253 19.000 -0.166 0.000 0.818 123 A HN 0.799 nan 8.150 nan 0.000 0.443 124 L N 0.107 121.177 121.223 -0.254 0.000 1.989 124 L HA -0.145 4.164 4.340 -0.052 0.000 0.211 124 L C 2.305 178.990 176.870 -0.307 0.000 1.071 124 L CA 1.830 56.511 54.840 -0.266 0.000 0.749 124 L CB -0.595 41.304 42.059 -0.267 0.000 0.890 124 L HN 0.419 nan 8.230 nan 0.000 0.431 125 L N -0.249 120.782 121.223 -0.320 0.000 2.043 125 L HA -0.270 4.039 4.340 -0.052 0.000 0.212 125 L C 2.393 179.117 176.870 -0.244 0.000 1.075 125 L CA 1.507 56.150 54.840 -0.328 0.000 0.752 125 L CB -1.095 40.809 42.059 -0.258 0.000 0.891 125 L HN 0.407 nan 8.230 nan 0.000 0.432 126 N N -0.397 118.196 118.700 -0.178 0.000 2.149 126 N HA -0.178 4.531 4.740 -0.052 0.000 0.188 126 N C 1.877 177.342 175.510 -0.075 0.000 1.019 126 N CA 1.511 54.492 53.050 -0.115 0.000 0.857 126 N CB -0.607 37.816 38.487 -0.107 0.000 0.997 126 N HN 0.352 nan 8.380 nan 0.000 0.426 127 C N -0.275 118.959 119.300 -0.110 0.000 2.457 127 C HA 0.074 4.503 4.460 -0.052 0.000 0.278 127 C C 2.803 177.766 174.990 -0.045 0.000 1.309 127 C CA 0.077 59.083 59.018 -0.020 0.000 1.735 127 C CB -0.782 26.915 27.740 -0.073 0.000 1.992 127 C HN 0.202 nan 8.230 nan 0.000 0.493 128 V N 2.045 121.810 119.914 -0.248 0.000 2.343 128 V HA -0.194 3.895 4.120 -0.052 0.000 0.247 128 V C 2.112 178.033 176.094 -0.287 0.000 1.051 128 V CA 2.118 64.189 62.300 -0.382 0.000 1.036 128 V CB -0.641 30.744 31.823 -0.731 0.000 0.654 128 V HN 0.541 nan 8.190 nan 0.000 0.451 129 N N -1.075 117.503 118.700 -0.203 0.000 2.188 129 N HA -0.204 4.505 4.740 -0.052 0.000 0.184 129 N C 1.383 176.847 175.510 -0.076 0.000 1.018 129 N CA 1.556 54.524 53.050 -0.138 0.000 0.858 129 N CB -0.486 37.946 38.487 -0.090 0.000 0.989 129 N HN 0.751 nan 8.380 nan 0.000 0.426 130 W N 1.794 122.982 121.300 -0.186 0.000 2.381 130 W HA -0.074 4.555 4.660 -0.053 0.000 0.301 130 W C 1.704 178.105 176.519 -0.197 0.000 1.205 130 W CA 0.815 58.089 57.345 -0.119 0.000 1.285 130 W CB -0.393 29.030 29.460 -0.061 0.000 1.133 130 W HN -0.212 nan 8.180 nan 0.000 0.521 131 V N 1.310 120.854 119.914 -0.617 0.000 2.392 131 V HA -0.306 3.783 4.120 -0.052 0.000 0.249 131 V C 1.768 177.162 176.094 -1.167 0.000 1.059 131 V CA 2.396 63.799 62.300 -1.496 0.000 1.051 131 V CB -0.909 30.244 31.823 -1.117 0.000 0.658 131 V HN 0.237 nan 8.190 nan 0.000 0.455 132 E N 0.422 120.259 120.200 -0.605 0.000 2.489 132 E HA 0.056 4.375 4.350 -0.052 0.000 0.193 132 E C 0.970 177.427 176.600 -0.238 0.000 1.057 132 E CA 0.304 56.471 56.400 -0.389 0.000 0.866 132 E CB 0.152 29.688 29.700 -0.274 0.000 0.916 132 E HN 0.725 nan 8.360 nan 0.000 0.500 133 S N 0.123 115.688 115.700 -0.226 0.000 2.672 133 S HA 0.196 4.635 4.470 -0.052 0.000 0.276 133 S C 0.925 175.495 174.600 -0.049 0.000 1.207 133 S CA -0.853 57.286 58.200 -0.102 0.000 1.002 133 S CB 1.187 64.357 63.200 -0.049 0.000 0.998 133 S HN -0.068 nan 8.310 nan 0.000 0.542 134 N N 1.575 120.265 118.700 -0.017 0.000 2.289 134 N HA -0.109 4.600 4.740 -0.052 0.000 0.184 134 N C 1.875 177.391 175.510 0.011 0.000 1.016 134 N CA 1.496 54.547 53.050 0.001 0.000 0.872 134 N CB -0.726 37.761 38.487 -0.000 0.000 0.973 134 N HN 0.838 nan 8.380 nan 0.000 0.433 135 S N -0.927 114.789 115.700 0.027 0.000 2.481 135 S HA -0.083 4.356 4.470 -0.052 0.000 0.231 135 S C 0.525 175.148 174.600 0.037 0.000 0.996 135 S CA -0.307 57.932 58.200 0.065 0.000 0.942 135 S CB -0.450 62.843 63.200 0.155 0.000 0.768 135 S HN 0.380 nan 8.310 nan 0.000 0.520 136 W N 4.677 125.762 121.300 -0.359 0.000 2.295 136 W HA 0.186 4.815 4.660 -0.051 0.000 0.335 136 W C 0.285 176.601 176.519 -0.339 0.000 1.351 136 W CA -0.116 56.832 57.345 -0.661 0.000 1.273 136 W CB 0.440 29.434 29.460 -0.777 0.000 1.214 136 W HN 0.374 nan 8.180 nan 0.000 0.563 137 D N 3.053 123.027 120.400 -0.709 0.000 2.340 137 D HA 0.157 4.766 4.640 -0.052 0.000 0.217 137 D C 1.523 177.281 176.300 -0.904 0.000 1.081 137 D CA 0.421 54.084 54.000 -0.561 0.000 0.842 137 D CB -0.109 40.576 40.800 -0.191 0.000 0.934 137 D HN 0.713 nan 8.370 nan 0.000 0.511 138 G N 0.174 107.808 108.800 -1.943 0.000 2.194 138 G HA2 -0.278 3.651 3.960 -0.052 0.000 0.236 138 G HA3 -0.278 3.651 3.960 -0.052 0.000 0.236 138 G C 0.376 174.696 174.900 -0.966 0.000 0.987 138 G CA -0.157 43.891 45.100 -1.753 0.000 0.635 138 G HN 0.460 nan 8.290 nan 0.000 0.520 139 R N -0.845 119.299 120.500 -0.593 0.000 2.607 139 R HA 0.656 4.965 4.340 -0.052 0.000 0.261 139 R C 0.045 176.536 176.300 0.318 0.000 1.051 139 R CA -0.776 55.263 56.100 -0.101 0.000 1.110 139 R CB 0.564 30.893 30.300 0.047 0.000 1.158 139 R HN 0.240 nan 8.270 nan 0.000 0.543 140 Y N -0.638 119.871 120.300 0.348 0.000 2.397 140 Y HA 0.227 4.747 4.550 -0.051 0.000 0.335 140 Y C 1.330 177.472 175.900 0.403 0.000 1.213 140 Y CA -0.213 58.083 58.100 0.326 0.000 1.391 140 Y CB 0.727 39.291 38.460 0.172 0.000 1.293 140 Y HN 0.590 nan 8.280 nan 0.000 0.557 141 G N 1.743 110.872 108.800 0.548 0.000 2.477 141 G HA2 0.518 4.447 3.960 -0.052 0.000 0.304 141 G HA3 0.518 4.447 3.960 -0.052 0.000 0.304 141 G C -1.903 173.061 174.900 0.106 0.000 1.175 141 G CA -0.493 44.771 45.100 0.273 0.000 0.907 141 G HN 0.423 nan 8.290 nan 0.000 0.509 142 L N 1.162 122.379 121.223 -0.009 0.000 2.476 142 L HA 0.602 4.911 4.340 -0.052 0.000 0.269 142 L C -0.836 175.990 176.870 -0.073 0.000 0.965 142 L CA -0.709 54.117 54.840 -0.025 0.000 0.845 142 L CB 2.109 44.182 42.059 0.024 0.000 1.259 142 L HN 0.317 nan 8.230 nan 0.000 0.403 143 V N 6.132 125.995 119.914 -0.085 0.000 2.495 143 V HA 0.570 4.659 4.120 -0.052 0.000 0.298 143 V C -0.355 175.681 176.094 -0.097 0.000 1.031 143 V CA -0.443 61.786 62.300 -0.118 0.000 0.871 143 V CB 1.841 33.560 31.823 -0.173 0.000 0.988 143 V HN 0.585 nan 8.190 nan 0.000 0.432 144 I N 4.060 124.578 120.570 -0.087 0.000 2.433 144 I HA 0.494 4.633 4.170 -0.052 0.000 0.292 144 I C -0.338 175.739 176.117 -0.066 0.000 1.001 144 I CA 0.122 61.387 61.300 -0.059 0.000 1.119 144 I CB 1.638 39.615 38.000 -0.040 0.000 1.289 144 I HN 0.574 nan 8.210 nan 0.000 0.438 145 C N 3.692 122.970 119.300 -0.036 0.000 2.322 145 C HA 0.814 5.243 4.460 -0.052 0.000 0.324 145 C C 0.304 175.324 174.990 0.051 0.000 1.284 145 C CA -0.648 58.374 59.018 0.008 0.000 1.606 145 C CB 0.741 28.513 27.740 0.053 0.000 2.251 145 C HN 0.797 nan 8.230 nan 0.000 0.502 146 T N 2.679 117.260 114.554 0.045 0.000 3.032 146 T HA 0.573 4.892 4.350 -0.052 0.000 0.312 146 T C -1.910 172.823 174.700 0.055 0.000 1.078 146 T CA -0.156 61.974 62.100 0.050 0.000 1.028 146 T CB 0.898 69.759 68.868 -0.012 0.000 1.091 146 T HN 0.819 nan 8.240 nan 0.000 0.457 147 D N 1.496 121.951 120.400 0.093 0.000 2.654 147 D HA 0.531 5.140 4.640 -0.052 0.000 0.231 147 D C -1.503 174.847 176.300 0.083 0.000 1.239 147 D CA -0.348 53.691 54.000 0.066 0.000 0.790 147 D CB 2.396 43.282 40.800 0.143 0.000 1.480 147 D HN 0.505 nan 8.370 nan 0.000 0.442 148 S N -0.216 115.466 115.700 -0.030 0.000 2.536 148 S HA 0.781 5.220 4.470 -0.052 0.000 0.271 148 S C -1.651 172.854 174.600 -0.158 0.000 1.134 148 S CA -0.456 57.744 58.200 0.000 0.000 0.897 148 S CB 1.499 64.720 63.200 0.036 0.000 1.094 148 S HN 0.540 nan 8.310 nan 0.000 0.473 149 A N 2.960 125.715 122.820 -0.107 0.000 2.330 149 A HA 0.812 5.101 4.320 -0.052 0.000 0.327 149 A C -1.102 176.273 177.584 -0.348 0.000 1.155 149 A CA -0.573 51.258 52.037 -0.343 0.000 0.803 149 A CB 1.359 20.216 19.000 -0.239 0.000 1.208 149 A HN 0.832 nan 8.150 nan 0.000 0.477 150 V N 3.268 122.846 119.914 -0.561 0.000 2.349 150 V HA 0.368 4.457 4.120 -0.052 0.000 0.284 150 V C -1.619 174.089 176.094 -0.644 0.000 1.014 150 V CA -0.292 61.736 62.300 -0.453 0.000 0.826 150 V CB 0.480 32.119 31.823 -0.306 0.000 1.009 150 V HN 0.716 nan 8.190 nan 0.000 0.431 151 Y N 2.771 122.958 120.300 -0.189 0.000 2.447 151 Y HA 0.600 5.118 4.550 -0.052 0.000 0.325 151 Y C 0.879 176.718 175.900 -0.102 0.000 0.976 151 Y CA -0.910 57.055 58.100 -0.224 0.000 1.280 151 Y CB 1.692 40.102 38.460 -0.082 0.000 1.104 151 Y HN 0.617 nan 8.280 nan 0.000 0.486 152 A N 1.920 124.787 122.820 0.078 0.000 2.067 152 A HA 0.134 4.423 4.320 -0.052 0.000 0.217 152 A C 0.548 178.186 177.584 0.090 0.000 1.156 152 A CA 0.944 52.993 52.037 0.020 0.000 0.683 152 A CB 0.058 19.076 19.000 0.030 0.000 0.808 152 A HN 0.724 nan 8.150 nan 0.000 0.455 153 E N -3.074 117.267 120.200 0.235 0.000 2.433 153 E HA 0.497 4.816 4.350 -0.052 0.000 0.278 153 E C -0.066 176.637 176.600 0.171 0.000 0.976 153 E CA -0.376 56.125 56.400 0.168 0.000 0.793 153 E CB 1.978 31.741 29.700 0.105 0.000 1.311 153 E HN 0.731 nan 8.360 nan 0.000 0.460 154 G N 1.065 109.909 108.800 0.074 0.000 2.728 154 G HA2 -0.184 3.745 3.960 -0.052 0.000 0.294 154 G HA3 -0.184 3.745 3.960 -0.052 0.000 0.294 154 G C -2.164 172.744 174.900 0.013 0.000 1.342 154 G CA -0.529 44.582 45.100 0.018 0.000 0.866 154 G HN 0.490 nan 8.290 nan 0.000 0.534 155 P HA 0.160 nan 4.420 nan 0.000 0.223 155 P C 2.038 179.266 177.300 -0.120 0.000 1.151 155 P CA 2.222 65.289 63.100 -0.055 0.000 0.787 155 P CB -0.087 31.575 31.700 -0.064 0.000 0.788 156 A N 0.220 122.926 122.820 -0.189 0.000 2.019 156 A HA -0.193 4.096 4.320 -0.052 0.000 0.219 156 A C 2.388 179.853 177.584 -0.198 0.000 1.164 156 A CA 1.323 53.120 52.037 -0.401 0.000 0.644 156 A CB -1.087 17.322 19.000 -0.986 0.000 0.805 156 A HN 0.043 nan 8.150 nan 0.000 0.449 157 R N 0.061 120.560 120.500 -0.001 0.000 2.117 157 R HA -0.137 4.172 4.340 -0.052 0.000 0.243 157 R C -1.112 175.280 176.300 0.154 0.000 1.143 157 R CA 1.950 58.172 56.100 0.204 0.000 0.968 157 R CB -1.002 29.415 30.300 0.196 0.000 0.863 157 R HN 0.419 nan 8.270 nan 0.000 0.444 158 P HA -0.010 nan 4.420 nan 0.000 0.237 158 P C 0.296 177.509 177.300 -0.145 0.000 1.178 158 P CA 1.141 64.074 63.100 -0.277 0.000 0.766 158 P CB 0.253 31.412 31.700 -0.901 0.000 0.876 159 T N -4.489 110.065 114.554 0.001 0.000 3.145 159 T HA 0.364 4.683 4.350 -0.052 0.000 0.255 159 T C 0.981 175.825 174.700 0.241 0.000 1.039 159 T CA -0.269 61.874 62.100 0.072 0.000 0.928 159 T CB -0.439 68.459 68.868 0.049 0.000 1.029 159 T HN -0.039 nan 8.240 nan 0.000 0.554 160 G N -0.030 108.948 108.800 0.297 0.000 2.508 160 G HA2 0.653 4.582 3.960 -0.052 0.000 0.278 160 G HA3 0.653 4.582 3.960 -0.052 0.000 0.278 160 G C 0.169 175.187 174.900 0.197 0.000 1.389 160 G CA -0.300 44.984 45.100 0.308 0.000 1.050 160 G HN 1.022 nan 8.290 nan 0.000 0.522 161 G N -3.148 105.790 108.800 0.230 0.000 2.336 161 G HA2 0.633 4.562 3.960 -0.052 0.000 0.300 161 G HA3 0.633 4.562 3.960 -0.052 0.000 0.300 161 G C -1.269 173.770 174.900 0.231 0.000 1.375 161 G CA 0.202 45.404 45.100 0.169 0.000 0.885 161 G HN 1.960 nan 8.290 nan 0.000 0.599 162 A N -1.036 121.886 122.820 0.170 0.000 2.540 162 A HA 1.185 5.474 4.320 -0.052 0.000 0.297 162 A C -0.191 177.502 177.584 0.182 0.000 1.056 162 A CA 0.469 52.620 52.037 0.190 0.000 0.700 162 A CB 1.183 20.284 19.000 0.167 0.000 1.280 162 A HN 2.718 nan 8.150 nan 0.000 0.398 163 A N 0.159 123.102 122.820 0.204 0.000 2.564 163 A HA 1.035 5.324 4.320 -0.052 0.000 0.291 163 A C -0.751 176.959 177.584 0.210 0.000 1.102 163 A CA -0.016 52.157 52.037 0.227 0.000 0.660 163 A CB 0.593 19.730 19.000 0.229 0.000 1.283 163 A HN 2.661 nan 8.150 nan 0.000 0.430 164 A N 0.057 123.013 122.820 0.226 0.000 2.393 164 A HA 0.791 5.080 4.320 -0.052 0.000 0.306 164 A C -1.121 176.566 177.584 0.170 0.000 1.050 164 A CA -0.274 51.864 52.037 0.169 0.000 0.724 164 A CB 0.764 19.841 19.000 0.129 0.000 1.248 164 A HN 0.858 nan 8.150 nan 0.000 0.424 165 I N 1.451 122.100 120.570 0.131 0.000 2.509 165 I HA 0.627 4.767 4.170 -0.052 0.000 0.293 165 I C 0.359 176.514 176.117 0.064 0.000 1.020 165 I CA -0.450 60.925 61.300 0.125 0.000 1.088 165 I CB 2.214 40.310 38.000 0.161 0.000 1.267 165 I HN 0.754 nan 8.210 nan 0.000 0.430 166 A N 7.622 130.484 122.820 0.071 0.000 2.331 166 A HA 0.907 5.196 4.320 -0.052 0.000 0.320 166 A C -0.713 176.876 177.584 0.009 0.000 1.138 166 A CA -0.535 51.522 52.037 0.033 0.000 0.790 166 A CB 1.021 20.056 19.000 0.057 0.000 1.206 166 A HN 0.712 nan 8.150 nan 0.000 0.470 167 M N 2.572 122.146 119.600 -0.044 0.000 2.259 167 M HA 0.359 4.808 4.480 -0.052 0.000 0.304 167 M C -1.163 175.073 176.300 -0.107 0.000 1.019 167 M CA -0.585 54.672 55.300 -0.071 0.000 0.922 167 M CB 1.990 34.539 32.600 -0.085 0.000 1.600 167 M HN 0.628 nan 8.290 nan 0.000 0.433 168 L N 4.899 126.017 121.223 -0.176 0.000 2.305 168 L HA 0.569 4.878 4.340 -0.052 0.000 0.281 168 L C -1.036 175.711 176.870 -0.206 0.000 1.085 168 L CA -0.120 54.581 54.840 -0.231 0.000 0.813 168 L CB 0.626 42.424 42.059 -0.435 0.000 1.157 168 L HN 0.489 nan 8.230 nan 0.000 0.436 169 I N 4.351 124.863 120.570 -0.097 0.000 2.509 169 I HA 0.829 4.968 4.170 -0.052 0.000 0.293 169 I C 0.450 176.589 176.117 0.037 0.000 1.020 169 I CA -0.363 60.904 61.300 -0.055 0.000 1.088 169 I CB 0.774 38.750 38.000 -0.040 0.000 1.267 169 I HN 0.711 nan 8.210 nan 0.000 0.430 170 G N 6.693 115.472 108.800 -0.037 0.000 2.428 170 G HA2 0.557 4.486 3.960 -0.052 0.000 0.304 170 G HA3 0.557 4.486 3.960 -0.052 0.000 0.304 170 G C -3.381 171.461 174.900 -0.097 0.000 1.303 170 G CA -0.525 44.569 45.100 -0.010 0.000 0.825 170 G HN 0.329 nan 8.290 nan 0.000 0.484 171 P HA 0.308 nan 4.420 nan 0.000 0.276 171 P C -0.894 176.417 177.300 0.017 0.000 1.261 171 P CA 0.157 63.215 63.100 -0.069 0.000 0.800 171 P CB 0.574 32.238 31.700 -0.061 0.000 1.066 172 D N -3.180 117.237 120.400 0.029 0.000 2.723 172 D HA -0.163 4.446 4.640 -0.052 0.000 0.236 172 D C 0.221 176.571 176.300 0.083 0.000 1.138 172 D CA 1.080 55.122 54.000 0.070 0.000 0.676 172 D CB -1.898 38.965 40.800 0.105 0.000 1.069 172 D HN 0.574 nan 8.370 nan 0.000 0.430 173 A N 0.602 123.453 122.820 0.052 0.000 2.304 173 A HA 0.543 4.832 4.320 -0.052 0.000 0.271 173 A C -0.838 176.801 177.584 0.091 0.000 1.091 173 A CA -0.935 51.129 52.037 0.046 0.000 0.812 173 A CB 0.756 19.769 19.000 0.021 0.000 1.056 173 A HN -0.036 nan 8.150 nan 0.000 0.489 174 P HA 0.067 nan 4.420 nan 0.000 0.229 174 P C -0.105 177.273 177.300 0.129 0.000 1.160 174 P CA 1.062 64.240 63.100 0.129 0.000 0.777 174 P CB 0.073 31.867 31.700 0.157 0.000 0.814 175 I N 0.337 120.982 120.570 0.125 0.000 2.537 175 I HA 0.193 4.332 4.170 -0.052 0.000 0.276 175 I C -0.525 175.657 176.117 0.109 0.000 1.063 175 I CA -0.866 60.510 61.300 0.126 0.000 1.144 175 I CB 2.155 40.260 38.000 0.175 0.000 1.252 175 I HN -0.382 nan 8.210 nan 0.000 0.480 176 V N 5.530 125.499 119.914 0.092 0.000 2.439 176 V HA 0.342 4.431 4.120 -0.052 0.000 0.282 176 V C 0.038 176.205 176.094 0.122 0.000 1.039 176 V CA -0.552 61.826 62.300 0.131 0.000 0.913 176 V CB 1.228 33.110 31.823 0.099 0.000 0.983 176 V HN 0.300 nan 8.190 nan 0.000 0.460 177 F N 2.520 122.484 119.950 0.023 0.000 2.495 177 F HA 0.199 4.696 4.527 -0.050 0.000 0.365 177 F C 1.199 177.025 175.800 0.044 0.000 1.090 177 F CA -0.149 57.880 58.000 0.048 0.000 1.235 177 F CB 0.429 39.435 39.000 0.010 0.000 1.119 177 F HN 0.517 nan 8.300 nan 0.000 0.562 178 E N 2.603 122.900 120.200 0.163 0.000 1.893 178 E HA 0.091 4.410 4.350 -0.052 0.000 0.269 178 E C 0.847 177.544 176.600 0.163 0.000 1.129 178 E CA -0.144 56.338 56.400 0.136 0.000 0.904 178 E CB 0.453 30.217 29.700 0.106 0.000 1.077 178 E HN 0.669 nan 8.360 nan 0.000 0.407 179 S N 3.100 118.887 115.700 0.145 0.000 2.381 179 S HA -0.255 4.184 4.470 -0.052 0.000 0.230 179 S C 1.405 176.069 174.600 0.107 0.000 1.052 179 S CA 1.453 59.724 58.200 0.119 0.000 1.068 179 S CB -0.026 63.207 63.200 0.054 0.000 0.918 179 S HN 0.467 nan 8.310 nan 0.000 0.448 180 K N 0.329 120.783 120.400 0.090 0.000 2.367 180 K HA 0.256 4.545 4.320 -0.052 0.000 0.194 180 K C 0.281 176.939 176.600 0.096 0.000 1.027 180 K CA -0.039 56.296 56.287 0.079 0.000 1.075 180 K CB 0.069 32.602 32.500 0.055 0.000 0.845 180 K HN 0.299 nan 8.250 nan 0.000 0.529 181 L N 4.075 125.366 121.223 0.113 0.000 2.384 181 L HA 0.092 4.401 4.340 -0.052 0.000 0.258 181 L C -0.121 176.808 176.870 0.097 0.000 1.266 181 L CA -0.049 54.852 54.840 0.101 0.000 1.162 181 L CB -0.370 41.754 42.059 0.108 0.000 1.375 181 L HN 0.185 nan 8.230 nan 0.000 0.420 182 R N 1.620 122.186 120.500 0.109 0.000 2.716 182 R HA 0.785 5.094 4.340 -0.052 0.000 0.271 182 R C -1.158 175.232 176.300 0.150 0.000 1.028 182 R CA -0.867 55.325 56.100 0.153 0.000 0.883 182 R CB 1.760 32.185 30.300 0.208 0.000 1.250 182 R HN 0.209 nan 8.270 nan 0.000 0.465 183 G N 0.460 109.369 108.800 0.182 0.000 2.753 183 G HA2 0.502 4.431 3.960 -0.052 0.000 0.295 183 G HA3 0.502 4.431 3.960 -0.052 0.000 0.295 183 G C -1.449 173.546 174.900 0.159 0.000 1.437 183 G CA -0.479 44.733 45.100 0.188 0.000 1.094 183 G HN 0.465 nan 8.290 nan 0.000 0.540 184 S N 0.512 116.262 115.700 0.082 0.000 2.648 184 S HA 0.759 5.198 4.470 -0.052 0.000 0.305 184 S C -1.068 173.526 174.600 -0.010 0.000 1.094 184 S CA -0.756 57.477 58.200 0.055 0.000 0.983 184 S CB 1.800 65.021 63.200 0.034 0.000 1.101 184 S HN 0.752 nan 8.310 nan 0.000 0.514 185 H N 1.477 120.488 119.070 -0.099 0.000 3.017 185 H HA 0.453 4.978 4.556 -0.052 0.000 0.340 185 H C -1.892 173.362 175.328 -0.123 0.000 1.014 185 H CA -0.554 55.426 56.048 -0.113 0.000 1.341 185 H CB 0.766 30.492 29.762 -0.061 0.000 1.739 185 H HN 0.530 nan 8.280 nan 0.000 0.506 186 M N 3.803 123.128 119.600 -0.458 0.000 2.326 186 M HA 0.643 5.092 4.480 -0.052 0.000 0.292 186 M C -0.974 175.124 176.300 -0.337 0.000 1.081 186 M CA -0.718 54.393 55.300 -0.315 0.000 0.919 186 M CB 2.354 34.813 32.600 -0.235 0.000 1.634 186 M HN 0.663 nan 8.290 nan 0.000 0.451 187 A N 0.937 123.641 122.820 -0.193 0.000 2.593 187 A HA 0.690 4.979 4.320 -0.052 0.000 0.290 187 A C -1.768 175.801 177.584 -0.025 0.000 1.126 187 A CA -0.602 51.370 52.037 -0.108 0.000 0.695 187 A CB 1.388 20.360 19.000 -0.046 0.000 1.290 187 A HN 0.869 nan 8.150 nan 0.000 0.414 188 H N 0.649 119.645 119.070 -0.124 0.000 2.787 188 H HA 0.554 5.079 4.556 -0.052 0.000 0.275 188 H C -0.679 174.542 175.328 -0.179 0.000 1.183 188 H CA -0.149 55.795 56.048 -0.173 0.000 1.290 188 H CB 0.132 29.798 29.762 -0.161 0.000 1.438 188 H HN 0.825 nan 8.280 nan 0.000 0.487 189 V N 2.744 122.458 119.914 -0.334 0.000 2.914 189 V HA 0.413 4.502 4.120 -0.052 0.000 0.314 189 V C -0.746 175.098 176.094 -0.418 0.000 1.084 189 V CA -1.088 61.015 62.300 -0.327 0.000 0.963 189 V CB 1.766 33.561 31.823 -0.047 0.000 1.025 189 V HN 0.574 nan 8.190 nan 0.000 0.432 190 Y N 2.204 122.376 120.300 -0.213 0.000 2.921 190 Y HA 0.320 4.839 4.550 -0.052 0.000 0.346 190 Y C 0.843 176.769 175.900 0.042 0.000 1.182 190 Y CA -0.575 57.349 58.100 -0.293 0.000 1.319 190 Y CB 0.572 38.807 38.460 -0.373 0.000 1.403 190 Y HN 0.944 nan 8.280 nan 0.000 0.554 191 D N 0.664 121.248 120.400 0.306 0.000 2.490 191 D HA -0.013 4.596 4.640 -0.052 0.000 0.244 191 D C -0.008 176.617 176.300 0.542 0.000 0.979 191 D CA 0.378 54.611 54.000 0.388 0.000 0.924 191 D CB 0.435 41.443 40.800 0.347 0.000 1.075 191 D HN 0.285 nan 8.370 nan 0.000 0.488 192 F N 0.822 121.049 119.950 0.462 0.000 2.787 192 F HA 0.427 4.923 4.527 -0.051 0.000 0.340 192 F C -1.951 174.135 175.800 0.478 0.000 1.232 192 F CA -1.047 57.190 58.000 0.395 0.000 1.051 192 F CB 1.174 40.362 39.000 0.313 0.000 1.330 192 F HN -0.012 nan 8.300 nan 0.000 0.522 193 Y N 2.287 122.885 120.300 0.496 0.000 2.638 193 Y HA 0.588 5.107 4.550 -0.052 0.000 0.335 193 Y C -1.671 174.403 175.900 0.291 0.000 1.155 193 Y CA -1.490 56.840 58.100 0.383 0.000 1.046 193 Y CB 1.565 40.221 38.460 0.327 0.000 1.303 193 Y HN 0.296 nan 8.280 nan 0.000 0.460 194 K N 2.291 122.869 120.400 0.295 0.000 2.682 194 K HA 0.274 4.563 4.320 -0.052 0.000 0.189 194 K C -2.392 174.315 176.600 0.177 0.000 1.062 194 K CA -1.512 54.875 56.287 0.166 0.000 0.997 194 K CB 1.122 33.731 32.500 0.182 0.000 1.405 194 K HN 0.512 nan 8.250 nan 0.000 0.588 195 P HA -0.019 nan 4.420 nan 0.000 0.255 195 P C -0.398 176.977 177.300 0.125 0.000 1.248 195 P CA 0.204 63.426 63.100 0.203 0.000 0.807 195 P CB 0.236 32.096 31.700 0.267 0.000 1.150 196 N N 0.966 119.722 118.700 0.094 0.000 2.609 196 N HA 0.162 4.872 4.740 -0.052 0.000 0.234 196 N C 1.048 176.621 175.510 0.106 0.000 1.001 196 N CA -0.285 52.816 53.050 0.085 0.000 0.926 196 N CB 0.362 38.889 38.487 0.066 0.000 1.130 196 N HN -0.122 nan 8.380 nan 0.000 0.510 197 L N 2.080 123.363 121.223 0.100 0.000 2.079 197 L HA -0.143 4.166 4.340 -0.052 0.000 0.210 197 L C 2.207 179.158 176.870 0.135 0.000 1.081 197 L CA 1.461 56.364 54.840 0.105 0.000 0.752 197 L CB -0.309 41.793 42.059 0.072 0.000 0.896 197 L HN 0.532 nan 8.230 nan 0.000 0.433 198 A N -1.438 121.456 122.820 0.124 0.000 2.070 198 A HA -0.083 4.206 4.320 -0.052 0.000 0.220 198 A C 1.475 179.201 177.584 0.237 0.000 1.159 198 A CA 1.177 53.305 52.037 0.152 0.000 0.656 198 A CB -0.212 18.851 19.000 0.105 0.000 0.800 198 A HN 0.336 nan 8.150 nan 0.000 0.453 199 S N -1.514 114.303 115.700 0.195 0.000 2.532 199 S HA 0.395 4.834 4.470 -0.052 0.000 0.301 199 S C 0.508 175.146 174.600 0.063 0.000 1.083 199 S CA -0.559 57.734 58.200 0.155 0.000 1.025 199 S CB 1.240 64.537 63.200 0.162 0.000 1.056 199 S HN 0.395 nan 8.310 nan 0.000 0.494 200 E N 1.823 121.923 120.200 -0.166 0.000 2.216 200 E HA -0.026 4.293 4.350 -0.052 0.000 0.192 200 E C -0.498 176.048 176.600 -0.091 0.000 0.988 200 E CA 0.538 56.766 56.400 -0.288 0.000 0.834 200 E CB -0.015 29.302 29.700 -0.638 0.000 0.772 200 E HN 0.667 nan 8.360 nan 0.000 0.479 201 Y N 2.620 122.945 120.300 0.042 0.000 2.721 201 Y HA -0.012 4.507 4.550 -0.051 0.000 0.329 201 Y C -1.608 174.297 175.900 0.008 0.000 1.211 201 Y CA -1.590 56.552 58.100 0.070 0.000 1.512 201 Y CB -0.089 38.370 38.460 -0.002 0.000 1.249 201 Y HN 0.091 nan 8.280 nan 0.000 0.549 202 P HA 0.175 nan 4.420 nan 0.000 0.276 202 P C -0.965 176.200 177.300 -0.225 0.000 1.261 202 P CA -0.382 62.692 63.100 -0.043 0.000 0.800 202 P CB 1.403 33.024 31.700 -0.132 0.000 1.066 203 V N 1.345 121.004 119.914 -0.426 0.000 2.350 203 V HA 0.203 4.293 4.120 -0.052 0.000 0.276 203 V C 0.296 176.109 176.094 -0.469 0.000 1.028 203 V CA -0.484 61.511 62.300 -0.507 0.000 0.860 203 V CB 1.415 32.773 31.823 -0.776 0.000 0.990 203 V HN 0.233 nan 8.190 nan 0.000 0.453 204 V N 3.830 123.537 119.914 -0.345 0.000 2.459 204 V HA 0.433 4.522 4.120 -0.052 0.000 0.295 204 V C -0.317 175.743 176.094 -0.057 0.000 1.029 204 V CA -0.565 61.571 62.300 -0.273 0.000 0.874 204 V CB 2.000 33.560 31.823 -0.438 0.000 0.985 204 V HN 0.847 nan 8.190 nan 0.000 0.438 205 D N 3.496 123.945 120.400 0.081 0.000 2.493 205 D HA 0.322 4.931 4.640 -0.052 0.000 0.235 205 D C 1.236 177.597 176.300 0.102 0.000 1.117 205 D CA 0.135 54.197 54.000 0.102 0.000 0.930 205 D CB 1.478 42.380 40.800 0.170 0.000 1.010 205 D HN 0.585 nan 8.370 nan 0.000 0.514 206 G N 3.345 112.179 108.800 0.057 0.000 2.476 206 G HA2 -0.310 3.619 3.960 -0.052 0.000 0.218 206 G HA3 -0.310 3.619 3.960 -0.052 0.000 0.218 206 G C 1.389 176.336 174.900 0.078 0.000 1.164 206 G CA 0.586 45.724 45.100 0.063 0.000 0.768 206 G HN 0.444 nan 8.290 nan 0.000 0.560 207 K N -0.388 120.052 120.400 0.065 0.000 2.031 207 K HA 0.039 4.328 4.320 -0.052 0.000 0.205 207 K C 2.490 179.139 176.600 0.083 0.000 1.049 207 K CA 0.951 57.276 56.287 0.062 0.000 0.939 207 K CB -0.251 32.277 32.500 0.046 0.000 0.717 207 K HN 0.276 nan 8.250 nan 0.000 0.438 208 L N 1.218 122.501 121.223 0.099 0.000 2.046 208 L HA -0.118 4.191 4.340 -0.052 0.000 0.208 208 L C 2.073 179.039 176.870 0.160 0.000 1.077 208 L CA 1.631 56.542 54.840 0.120 0.000 0.747 208 L CB -0.517 41.618 42.059 0.126 0.000 0.896 208 L HN 0.048 nan 8.230 nan 0.000 0.432 209 S N -0.685 115.128 115.700 0.189 0.000 2.370 209 S HA -0.318 4.121 4.470 -0.052 0.000 0.226 209 S C 1.801 176.521 174.600 0.199 0.000 1.033 209 S CA 1.576 59.921 58.200 0.242 0.000 1.011 209 S CB -0.390 62.971 63.200 0.269 0.000 0.852 209 S HN 0.656 nan 8.310 nan 0.000 0.457 210 Q N 1.209 121.093 119.800 0.139 0.000 2.014 210 Q HA -0.155 4.154 4.340 -0.052 0.000 0.207 210 Q C 2.020 178.091 176.000 0.119 0.000 0.993 210 Q CA 2.537 58.403 55.803 0.105 0.000 0.850 210 Q CB -1.005 27.776 28.738 0.071 0.000 0.916 210 Q HN 0.425 nan 8.270 nan 0.000 0.417 211 T N -0.307 114.310 114.554 0.106 0.000 2.737 211 T HA -0.139 4.180 4.350 -0.052 0.000 0.265 211 T C 1.955 176.716 174.700 0.103 0.000 1.038 211 T CA 1.309 63.462 62.100 0.088 0.000 1.144 211 T CB -0.605 68.309 68.868 0.076 0.000 0.866 211 T HN 0.438 nan 8.240 nan 0.000 0.434 212 C N 0.393 119.783 119.300 0.150 0.000 2.440 212 C HA -0.015 4.414 4.460 -0.052 0.000 0.278 212 C C 2.378 177.488 174.990 0.200 0.000 1.295 212 C CA -0.008 59.122 59.018 0.187 0.000 1.738 212 C CB -1.251 26.636 27.740 0.244 0.000 1.987 212 C HN 0.637 nan 8.230 nan 0.000 0.492 213 Y N 1.020 121.343 120.300 0.038 0.000 2.145 213 Y HA -0.140 4.378 4.550 -0.053 0.000 0.286 213 Y C 2.180 178.010 175.900 -0.117 0.000 1.145 213 Y CA 1.446 59.429 58.100 -0.194 0.000 1.148 213 Y CB -0.342 37.915 38.460 -0.339 0.000 0.981 213 Y HN 0.089 nan 8.280 nan 0.000 0.507 214 L N 0.022 121.265 121.223 0.034 0.000 2.093 214 L HA -0.221 4.088 4.340 -0.052 0.000 0.208 214 L C 2.400 179.184 176.870 -0.144 0.000 1.085 214 L CA 1.653 56.455 54.840 -0.063 0.000 0.755 214 L CB -1.209 40.860 42.059 0.016 0.000 0.904 214 L HN 0.387 nan 8.230 nan 0.000 0.435 215 M N -1.398 118.138 119.600 -0.107 0.000 2.108 215 M HA -0.243 4.206 4.480 -0.052 0.000 0.261 215 M C 2.298 178.357 176.300 -0.402 0.000 1.066 215 M CA 1.970 57.170 55.300 -0.168 0.000 1.107 215 M CB -0.418 32.131 32.600 -0.085 0.000 1.356 215 M HN 0.305 nan 8.290 nan 0.000 0.406 216 A N 0.239 122.802 122.820 -0.427 0.000 1.858 216 A HA -0.177 4.112 4.320 -0.052 0.000 0.216 216 A C 2.052 179.523 177.584 -0.188 0.000 1.190 216 A CA 1.464 53.232 52.037 -0.448 0.000 0.617 216 A CB -0.940 18.130 19.000 0.117 0.000 0.827 216 A HN 0.444 nan 8.150 nan 0.000 0.443 217 L N 0.198 121.241 121.223 -0.299 0.000 2.012 217 L HA -0.207 4.102 4.340 -0.052 0.000 0.210 217 L C 1.699 178.411 176.870 -0.263 0.000 1.073 217 L CA 2.697 57.223 54.840 -0.524 0.000 0.748 217 L CB -0.732 40.857 42.059 -0.783 0.000 0.891 217 L HN 0.359 nan 8.230 nan 0.000 0.431 218 D N -1.131 119.160 120.400 -0.183 0.000 2.097 218 D HA -0.186 4.423 4.640 -0.052 0.000 0.195 218 D C 2.368 178.687 176.300 0.031 0.000 0.989 218 D CA 1.595 55.567 54.000 -0.045 0.000 0.827 218 D CB -0.299 40.472 40.800 -0.050 0.000 0.966 218 D HN 0.402 nan 8.370 nan 0.000 0.456 219 S N -0.740 114.933 115.700 -0.046 0.000 2.355 219 S HA -0.131 4.308 4.470 -0.052 0.000 0.222 219 S C 2.276 176.913 174.600 0.062 0.000 1.031 219 S CA 1.041 59.254 58.200 0.021 0.000 0.993 219 S CB -0.540 62.638 63.200 -0.037 0.000 0.859 219 S HN 0.341 nan 8.310 nan 0.000 0.453 220 C N 0.724 120.066 119.300 0.071 0.000 2.398 220 C HA -0.084 4.345 4.460 -0.052 0.000 0.276 220 C C 2.332 177.449 174.990 0.211 0.000 1.222 220 C CA 1.054 60.174 59.018 0.170 0.000 1.746 220 C CB -1.750 26.191 27.740 0.336 0.000 2.039 220 C HN 0.765 nan 8.230 nan 0.000 0.470 221 Y N 1.992 122.301 120.300 0.014 0.000 2.097 221 Y HA -0.205 4.313 4.550 -0.053 0.000 0.282 221 Y C 2.614 178.543 175.900 0.050 0.000 1.152 221 Y CA 2.158 60.258 58.100 -0.000 0.000 1.136 221 Y CB -0.743 37.687 38.460 -0.051 0.000 0.975 221 Y HN 0.300 nan 8.280 nan 0.000 0.498 222 K N -1.029 119.422 120.400 0.085 0.000 2.103 222 K HA -0.243 4.046 4.320 -0.052 0.000 0.207 222 K C 1.995 178.640 176.600 0.074 0.000 1.048 222 K CA 1.956 58.260 56.287 0.029 0.000 0.930 222 K CB -0.497 32.072 32.500 0.116 0.000 0.716 222 K HN 0.564 nan 8.250 nan 0.000 0.444 223 H N -0.074 118.999 119.070 0.006 0.000 2.428 223 H HA -0.072 4.453 4.556 -0.052 0.000 0.296 223 H C 2.237 177.565 175.328 -0.000 0.000 1.062 223 H CA 1.090 57.152 56.048 0.022 0.000 1.350 223 H CB 0.192 29.991 29.762 0.062 0.000 1.403 223 H HN 0.210 nan 8.280 nan 0.000 0.533 224 L N 0.255 121.530 121.223 0.086 0.000 2.056 224 L HA -0.170 4.139 4.340 -0.052 0.000 0.207 224 L C 2.842 179.652 176.870 -0.100 0.000 1.078 224 L CA 0.986 55.803 54.840 -0.038 0.000 0.749 224 L CB -0.350 41.631 42.059 -0.130 0.000 0.901 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 C N 0.669 119.880 119.300 -0.148 0.000 2.413 225 C HA -0.201 4.228 4.460 -0.052 0.000 0.276 225 C C 2.461 177.488 174.990 0.062 0.000 1.236 225 C CA 1.711 60.699 59.018 -0.051 0.000 1.735 225 C CB -1.441 26.203 27.740 -0.160 0.000 2.031 225 C HN 0.705 nan 8.230 nan 0.000 0.474 226 N N 0.063 118.764 118.700 0.001 0.000 2.094 226 N HA -0.163 4.546 4.740 -0.052 0.000 0.191 226 N C 1.731 177.258 175.510 0.029 0.000 1.023 226 N CA 1.388 54.433 53.050 -0.007 0.000 0.857 226 N CB -0.117 38.319 38.487 -0.085 0.000 1.013 226 N HN 0.539 nan 8.380 nan 0.000 0.426 227 K N 0.378 120.808 120.400 0.050 0.000 2.155 227 K HA -0.062 4.227 4.320 -0.052 0.000 0.203 227 K C 1.676 178.342 176.600 0.111 0.000 1.052 227 K CA 0.523 56.849 56.287 0.065 0.000 0.948 227 K CB -0.410 32.133 32.500 0.072 0.000 0.728 227 K HN 0.189 nan 8.250 nan 0.000 0.448 228 F N 2.808 122.756 119.950 -0.005 0.000 2.134 228 F HA -0.139 4.356 4.527 -0.053 0.000 0.299 228 F C 2.096 177.927 175.800 0.052 0.000 1.097 228 F CA 1.435 59.464 58.000 0.048 0.000 1.264 228 F CB -0.011 39.065 39.000 0.127 0.000 1.001 228 F HN 0.078 nan 8.300 nan 0.000 0.479 229 E N -0.060 120.198 120.200 0.097 0.000 2.085 229 E HA -0.250 4.069 4.350 -0.052 0.000 0.194 229 E C 2.174 178.739 176.600 -0.059 0.000 0.994 229 E CA 1.462 57.863 56.400 0.003 0.000 0.801 229 E CB -0.125 29.598 29.700 0.038 0.000 0.743 229 E HN 0.447 nan 8.360 nan 0.000 0.453 230 K N 0.111 120.488 120.400 -0.037 0.000 2.025 230 K HA -0.125 4.164 4.320 -0.052 0.000 0.207 230 K C 2.082 178.634 176.600 -0.079 0.000 1.049 230 K CA 0.708 56.968 56.287 -0.045 0.000 0.933 230 K CB -0.015 32.473 32.500 -0.020 0.000 0.714 230 K HN -0.012 nan 8.250 nan 0.000 0.438 231 L N 1.346 122.506 121.223 -0.105 0.000 2.027 231 L HA -0.130 4.179 4.340 -0.052 0.000 0.206 231 L C 1.575 178.317 176.870 -0.215 0.000 1.074 231 L CA 1.892 56.654 54.840 -0.131 0.000 0.745 231 L CB -0.321 41.684 42.059 -0.090 0.000 0.898 231 L HN 0.182 nan 8.230 nan 0.000 0.433 232 E N -2.433 117.525 120.200 -0.403 0.000 2.539 232 E HA 0.267 4.586 4.350 -0.052 0.000 0.215 232 E C 1.051 177.484 176.600 -0.277 0.000 0.965 232 E CA 0.543 56.701 56.400 -0.403 0.000 1.019 232 E CB 0.710 30.008 29.700 -0.670 0.000 1.059 232 E HN 0.433 nan 8.360 nan 0.000 0.496 233 G N 2.593 111.254 108.800 -0.230 0.000 2.159 233 G HA2 -0.262 3.667 3.960 -0.052 0.000 0.227 233 G HA3 -0.262 3.667 3.960 -0.052 0.000 0.227 233 G C 0.129 174.986 174.900 -0.071 0.000 0.986 233 G CA 0.638 45.669 45.100 -0.116 0.000 0.651 233 G HN 0.267 nan 8.290 nan 0.000 0.523 234 K N -0.343 120.010 120.400 -0.078 0.000 2.466 234 K HA 0.728 5.017 4.320 -0.052 0.000 0.260 234 K C -0.593 176.124 176.600 0.196 0.000 1.011 234 K CA -1.118 55.199 56.287 0.051 0.000 0.871 234 K CB 1.786 34.337 32.500 0.086 0.000 1.404 234 K HN 0.090 nan 8.250 nan 0.000 0.450 235 E N 0.596 120.906 120.200 0.185 0.000 2.383 235 E HA 0.082 4.401 4.350 -0.052 0.000 0.264 235 E C -1.117 175.667 176.600 0.305 0.000 1.050 235 E CA -0.356 56.172 56.400 0.214 0.000 0.896 235 E CB 0.534 30.287 29.700 0.089 0.000 0.982 235 E HN 0.312 nan 8.360 nan 0.000 0.424 236 F N 2.428 122.424 119.950 0.076 0.000 2.410 236 F HA 0.161 4.656 4.527 -0.053 0.000 0.348 236 F C 0.312 176.019 175.800 -0.154 0.000 1.106 236 F CA -0.043 57.823 58.000 -0.223 0.000 1.163 236 F CB 0.709 39.424 39.000 -0.474 0.000 1.129 236 F HN 0.368 nan 8.300 nan 0.000 0.516 237 S N 4.651 120.025 115.700 -0.543 0.000 2.704 237 S HA 0.409 4.848 4.470 -0.052 0.000 0.296 237 S C 0.697 175.099 174.600 -0.329 0.000 1.138 237 S CA -0.766 57.283 58.200 -0.251 0.000 0.875 237 S CB 1.238 64.331 63.200 -0.177 0.000 1.151 237 S HN 0.622 nan 8.310 nan 0.000 0.500 238 I N 1.831 122.315 120.570 -0.144 0.000 2.300 238 I HA -0.212 3.927 4.170 -0.052 0.000 0.252 238 I C 1.790 177.880 176.117 -0.045 0.000 1.119 238 I CA 1.371 62.601 61.300 -0.117 0.000 1.384 238 I CB -0.490 37.273 38.000 -0.394 0.000 1.062 238 I HN 0.631 nan 8.210 nan 0.000 0.426 239 N N 0.224 118.824 118.700 -0.166 0.000 2.512 239 N HA -0.103 4.606 4.740 -0.052 0.000 0.183 239 N C 0.733 176.137 175.510 -0.176 0.000 1.073 239 N CA 0.855 53.842 53.050 -0.104 0.000 0.911 239 N CB -0.283 38.161 38.487 -0.072 0.000 0.964 239 N HN 0.474 nan 8.380 nan 0.000 0.447 240 D N 0.134 120.276 120.400 -0.430 0.000 2.328 240 D HA 0.187 4.796 4.640 -0.052 0.000 0.221 240 D C 0.139 176.241 176.300 -0.331 0.000 1.072 240 D CA 0.160 53.839 54.000 -0.534 0.000 0.850 240 D CB 0.655 40.779 40.800 -1.126 0.000 0.922 240 D HN 0.128 nan 8.370 nan 0.000 0.516 241 A N 0.209 122.921 122.820 -0.180 0.000 2.498 241 A HA 0.327 4.616 4.320 -0.052 0.000 0.298 241 A C 0.303 177.791 177.584 -0.159 0.000 1.075 241 A CA -0.660 51.290 52.037 -0.146 0.000 0.714 241 A CB 1.766 20.560 19.000 -0.342 0.000 1.299 241 A HN -0.224 nan 8.150 nan 0.000 0.407 242 D N -0.470 119.799 120.400 -0.219 0.000 2.213 242 D HA 0.071 4.680 4.640 -0.052 0.000 0.205 242 D C -0.651 175.189 176.300 -0.765 0.000 0.961 242 D CA 1.999 55.741 54.000 -0.430 0.000 0.853 242 D CB 0.155 40.731 40.800 -0.374 0.000 0.967 242 D HN 0.554 nan 8.370 nan 0.000 0.496 243 Y N -1.286 118.923 120.300 -0.152 0.000 2.544 243 Y HA 0.362 4.873 4.550 -0.065 0.000 0.342 243 Y C -0.913 174.776 175.900 -0.352 0.000 1.062 243 Y CA -1.085 56.935 58.100 -0.133 0.000 1.023 243 Y CB 1.509 39.913 38.460 -0.094 0.000 1.308 243 Y HN -0.331 nan 8.280 nan 0.000 0.457 244 F N 2.077 122.082 119.950 0.092 0.000 2.449 244 F HA 0.684 5.181 4.527 -0.050 0.000 0.342 244 F C -0.569 175.163 175.800 -0.113 0.000 1.127 244 F CA -1.049 56.924 58.000 -0.046 0.000 0.975 244 F CB 1.549 40.613 39.000 0.107 0.000 1.146 244 F HN 0.067 nan 8.300 nan 0.000 0.444 245 V N 4.136 123.948 119.914 -0.170 0.000 2.555 245 V HA 0.527 4.616 4.120 -0.052 0.000 0.302 245 V C -0.656 175.270 176.094 -0.279 0.000 1.038 245 V CA -1.041 61.203 62.300 -0.093 0.000 0.887 245 V CB 1.697 33.496 31.823 -0.040 0.000 0.991 245 V HN 0.499 nan 8.190 nan 0.000 0.434 246 F N 0.791 120.812 119.950 0.118 0.000 2.593 246 F HA 0.506 5.002 4.527 -0.052 0.000 0.320 246 F C 0.231 176.122 175.800 0.151 0.000 1.060 246 F CA -0.986 57.140 58.000 0.210 0.000 0.940 246 F CB 1.297 40.433 39.000 0.227 0.000 1.268 246 F HN 0.639 nan 8.300 nan 0.000 0.475 247 H N 0.496 119.760 119.070 0.324 0.000 3.070 247 H HA 0.212 4.737 4.556 -0.052 0.000 0.313 247 H C -0.617 174.798 175.328 0.145 0.000 0.997 247 H CA 0.081 56.240 56.048 0.185 0.000 1.438 247 H CB 0.529 30.429 29.762 0.230 0.000 1.455 247 H HN 0.411 nan 8.280 nan 0.000 0.575 248 S N 8.124 123.643 115.700 -0.303 0.000 2.139 248 S HA 0.147 4.586 4.470 -0.052 0.000 0.183 248 S C -1.846 172.515 174.600 -0.398 0.000 1.473 248 S CA -0.779 57.243 58.200 -0.298 0.000 1.263 248 S CB 0.895 64.038 63.200 -0.095 0.000 1.170 248 S HN 0.702 nan 8.310 nan 0.000 0.430 249 P HA -0.055 nan 4.420 nan 0.000 0.217 249 P C -0.133 177.118 177.300 -0.082 0.000 1.150 249 P CA 1.282 64.172 63.100 -0.349 0.000 0.832 249 P CB -0.147 31.398 31.700 -0.259 0.000 0.787 250 Y N -3.847 116.340 120.300 -0.189 0.000 2.513 250 Y HA 0.480 5.000 4.550 -0.051 0.000 0.340 250 Y C 0.934 176.772 175.900 -0.103 0.000 1.055 250 Y CA -1.351 56.676 58.100 -0.120 0.000 1.020 250 Y CB -0.455 37.949 38.460 -0.094 0.000 1.301 250 Y HN -0.342 nan 8.280 nan 0.000 0.453 251 N N 2.109 120.819 118.700 0.016 0.000 2.289 251 N HA -0.227 4.482 4.740 -0.052 0.000 0.184 251 N C 1.464 176.938 175.510 -0.060 0.000 1.016 251 N CA 1.636 54.667 53.050 -0.032 0.000 0.872 251 N CB 0.161 38.666 38.487 0.030 0.000 0.973 251 N HN 0.934 nan 8.380 nan 0.000 0.433 252 K N 0.578 120.998 120.400 0.032 0.000 2.103 252 K HA -0.130 4.159 4.320 -0.052 0.000 0.207 252 K C 2.169 178.673 176.600 -0.160 0.000 1.048 252 K CA 0.807 57.106 56.287 0.020 0.000 0.930 252 K CB -0.230 32.392 32.500 0.204 0.000 0.716 252 K HN 0.085 nan 8.250 nan 0.000 0.444 253 L N 0.578 121.486 121.223 -0.525 0.000 2.042 253 L HA -0.169 4.140 4.340 -0.052 0.000 0.210 253 L C 1.981 178.594 176.870 -0.429 0.000 1.076 253 L CA 1.424 55.883 54.840 -0.635 0.000 0.749 253 L CB -0.375 41.013 42.059 -1.118 0.000 0.893 253 L HN 0.050 nan 8.230 nan 0.000 0.432 254 V N -0.397 119.302 119.914 -0.357 0.000 2.252 254 V HA -0.400 3.689 4.120 -0.052 0.000 0.249 254 V C 2.525 178.487 176.094 -0.220 0.000 1.056 254 V CA 2.267 64.395 62.300 -0.286 0.000 1.022 254 V CB -0.896 30.887 31.823 -0.066 0.000 0.641 254 V HN 0.574 nan 8.190 nan 0.000 0.445 255 Q N -0.133 119.603 119.800 -0.107 0.000 2.045 255 Q HA -0.234 4.075 4.340 -0.052 0.000 0.206 255 Q C 2.414 178.332 176.000 -0.136 0.000 0.991 255 Q CA 1.607 57.325 55.803 -0.142 0.000 0.851 255 Q CB -0.326 28.256 28.738 -0.261 0.000 0.911 255 Q HN 0.560 nan 8.270 nan 0.000 0.418 256 K N 0.430 120.727 120.400 -0.172 0.000 2.097 256 K HA -0.066 4.223 4.320 -0.052 0.000 0.206 256 K C 2.239 178.724 176.600 -0.192 0.000 1.049 256 K CA 1.153 57.347 56.287 -0.155 0.000 0.933 256 K CB -0.304 32.115 32.500 -0.135 0.000 0.717 256 K HN 0.066 nan 8.250 nan 0.000 0.442 257 S N 1.077 116.604 115.700 -0.288 0.000 2.355 257 S HA -0.103 4.336 4.470 -0.052 0.000 0.222 257 S C 1.720 176.065 174.600 -0.424 0.000 1.031 257 S CA 0.997 58.978 58.200 -0.365 0.000 0.993 257 S CB -0.378 62.467 63.200 -0.592 0.000 0.859 257 S HN 0.336 nan 8.310 nan 0.000 0.453 258 F N 2.532 122.104 119.950 -0.629 0.000 2.134 258 F HA -0.101 4.397 4.527 -0.048 0.000 0.299 258 F C 2.348 178.007 175.800 -0.235 0.000 1.097 258 F CA 1.073 58.885 58.000 -0.314 0.000 1.264 258 F CB -0.559 38.386 39.000 -0.093 0.000 1.001 258 F HN 0.183 nan 8.300 nan 0.000 0.479 259 A N 0.658 123.330 122.820 -0.247 0.000 1.917 259 A HA -0.301 3.988 4.320 -0.052 0.000 0.219 259 A C 2.145 179.522 177.584 -0.344 0.000 1.182 259 A CA 2.087 53.953 52.037 -0.284 0.000 0.633 259 A CB -0.924 17.995 19.000 -0.135 0.000 0.819 259 A HN 0.454 nan 8.150 nan 0.000 0.448 260 R N 0.046 120.366 120.500 -0.299 0.000 2.105 260 R HA -0.065 4.244 4.340 -0.052 0.000 0.239 260 R C 1.878 177.962 176.300 -0.361 0.000 1.135 260 R CA 1.612 57.551 56.100 -0.269 0.000 0.967 260 R CB -0.730 29.440 30.300 -0.218 0.000 0.861 260 R HN 0.561 nan 8.270 nan 0.000 0.442 261 L N -0.064 120.829 121.223 -0.549 0.000 2.083 261 L HA -0.109 4.200 4.340 -0.052 0.000 0.209 261 L C 1.547 178.095 176.870 -0.536 0.000 1.083 261 L CA 0.403 54.794 54.840 -0.748 0.000 0.752 261 L CB -0.627 40.803 42.059 -1.049 0.000 0.899 261 L HN 0.241 nan 8.230 nan 0.000 0.433 310 Y N 2.049 122.428 120.300 0.132 0.000 2.165 310 Y HA -0.271 4.250 4.550 -0.047 0.000 0.286 310 Y C 2.019 177.855 175.900 -0.107 0.000 1.155 310 Y CA 2.551 60.532 58.100 -0.199 0.000 1.164 310 Y CB -0.124 38.322 38.460 -0.024 0.000 0.978 310 Y HN 0.269 nan 8.280 nan 0.000 0.513 311 D N -0.243 120.240 120.400 0.140 0.000 2.144 311 D HA -0.180 4.429 4.640 -0.052 0.000 0.199 311 D C 2.090 178.374 176.300 -0.027 0.000 0.984 311 D CA 1.459 55.495 54.000 0.059 0.000 0.834 311 D CB -0.236 40.615 40.800 0.085 0.000 0.955 311 D HN 0.457 nan 8.370 nan 0.000 0.465 312 A N -0.163 122.646 122.820 -0.019 0.000 1.903 312 A HA -0.003 4.286 4.320 -0.052 0.000 0.213 312 A C 2.060 179.642 177.584 -0.004 0.000 1.185 312 A CA 0.984 53.016 52.037 -0.008 0.000 0.628 312 A CB -0.081 18.912 19.000 -0.011 0.000 0.830 312 A HN 0.126 nan 8.150 nan 0.000 0.446 313 K N -1.139 119.213 120.400 -0.080 0.000 2.335 313 K HA 0.212 4.501 4.320 -0.052 0.000 0.195 313 K C 1.247 177.841 176.600 -0.011 0.000 1.058 313 K CA 0.877 57.139 56.287 -0.041 0.000 0.988 313 K CB 0.567 33.072 32.500 0.009 0.000 0.880 313 K HN 0.291 nan 8.250 nan 0.000 0.513 314 V N 0.216 119.910 119.914 -0.367 0.000 3.359 314 V HA -0.033 4.056 4.120 -0.052 0.000 0.245 314 V C 1.987 177.755 176.094 -0.543 0.000 1.247 314 V CA 0.279 62.297 62.300 -0.469 0.000 1.145 314 V CB 0.370 31.731 31.823 -0.770 0.000 0.906 314 V HN 0.153 nan 8.190 nan 0.000 0.464 315 Q N 0.975 120.359 119.800 -0.693 0.000 2.112 315 Q HA -0.192 4.117 4.340 -0.052 0.000 0.206 315 Q C -0.398 175.498 176.000 -0.173 0.000 0.987 315 Q CA 2.424 57.971 55.803 -0.427 0.000 0.858 315 Q CB -1.260 27.354 28.738 -0.206 0.000 0.905 315 Q HN 0.470 nan 8.270 nan 0.000 0.420 316 P HA -0.045 nan 4.420 nan 0.000 0.239 316 P C 0.677 177.912 177.300 -0.108 0.000 1.184 316 P CA 1.385 64.426 63.100 -0.098 0.000 0.760 316 P CB -0.391 31.236 31.700 -0.122 0.000 0.884 317 T N -5.102 109.388 114.554 -0.107 0.000 3.107 317 T HA 0.021 4.340 4.350 -0.052 0.000 0.249 317 T C 1.298 175.979 174.700 -0.032 0.000 1.096 317 T CA 0.854 62.914 62.100 -0.066 0.000 1.012 317 T CB -1.055 67.800 68.868 -0.021 0.000 0.977 317 T HN 0.144 nan 8.240 nan 0.000 0.527 318 T N -1.117 113.415 114.554 -0.036 0.000 3.040 318 T HA 0.331 4.650 4.350 -0.052 0.000 0.250 318 T C 1.699 176.388 174.700 -0.019 0.000 1.058 318 T CA -0.376 61.718 62.100 -0.011 0.000 0.988 318 T CB -0.287 68.594 68.868 0.021 0.000 0.993 318 T HN 0.272 nan 8.240 nan 0.000 0.519 319 L N 1.237 122.446 121.223 -0.024 0.000 1.944 319 L HA -0.129 4.180 4.340 -0.052 0.000 0.218 319 L C 2.581 179.406 176.870 -0.076 0.000 1.075 319 L CA 2.059 56.878 54.840 -0.035 0.000 0.767 319 L CB -0.601 41.446 42.059 -0.020 0.000 0.890 319 L HN 0.207 nan 8.230 nan 0.000 0.434 320 V N 0.014 119.873 119.914 -0.093 0.000 2.307 320 V HA -0.151 3.938 4.120 -0.052 0.000 0.245 320 V C -0.247 175.755 176.094 -0.154 0.000 1.045 320 V CA 1.744 63.953 62.300 -0.152 0.000 1.024 320 V CB -1.887 29.865 31.823 -0.118 0.000 0.651 320 V HN 0.355 nan 8.190 nan 0.000 0.449 321 P HA -0.190 nan 4.420 nan 0.000 0.215 321 P C 1.606 178.855 177.300 -0.084 0.000 1.157 321 P CA 1.598 64.649 63.100 -0.081 0.000 0.874 321 P CB -0.061 31.608 31.700 -0.052 0.000 0.790 322 K N -1.051 119.309 120.400 -0.066 0.000 2.211 322 K HA -0.102 4.187 4.320 -0.052 0.000 0.203 322 K C 2.073 178.627 176.600 -0.076 0.000 1.050 322 K CA 0.935 57.193 56.287 -0.049 0.000 0.945 322 K CB -0.108 32.379 32.500 -0.022 0.000 0.732 322 K HN 0.133 nan 8.250 nan 0.000 0.451 323 Q N -0.519 119.205 119.800 -0.126 0.000 2.391 323 Q HA 0.049 4.358 4.340 -0.052 0.000 0.211 323 Q C 1.753 177.614 176.000 -0.231 0.000 0.908 323 Q CA 0.674 56.379 55.803 -0.163 0.000 0.920 323 Q CB 0.937 29.563 28.738 -0.188 0.000 1.056 323 Q HN 0.109 nan 8.270 nan 0.000 0.523 324 V N -1.390 118.364 119.914 -0.266 0.000 3.307 324 V HA 0.339 4.428 4.120 -0.052 0.000 0.244 324 V C 0.965 176.966 176.094 -0.154 0.000 1.196 324 V CA 0.862 62.972 62.300 -0.316 0.000 1.132 324 V CB 0.685 32.200 31.823 -0.514 0.000 0.875 324 V HN 0.432 nan 8.190 nan 0.000 0.468 325 G N 1.015 109.747 108.800 -0.113 0.000 2.500 325 G HA2 -0.193 3.736 3.960 -0.052 0.000 0.209 325 G HA3 -0.193 3.736 3.960 -0.052 0.000 0.209 325 G C -0.545 174.308 174.900 -0.077 0.000 1.283 325 G CA -0.121 44.941 45.100 -0.064 0.000 0.960 325 G HN 0.338 nan 8.290 nan 0.000 0.528 326 N N 0.457 119.100 118.700 -0.095 0.000 2.452 326 N HA 0.435 5.144 4.740 -0.052 0.000 0.266 326 N C 1.092 176.434 175.510 -0.280 0.000 1.175 326 N CA 0.158 53.042 53.050 -0.277 0.000 0.945 326 N CB 0.521 38.745 38.487 -0.439 0.000 1.063 326 N HN 0.485 nan 8.380 nan 0.000 0.472 327 M N 3.486 122.976 119.600 -0.183 0.000 2.405 327 M HA 0.105 4.554 4.480 -0.052 0.000 0.292 327 M C -0.245 176.198 176.300 0.238 0.000 1.111 327 M CA -0.425 54.931 55.300 0.094 0.000 0.979 327 M CB 0.105 32.773 32.600 0.113 0.000 1.426 327 M HN 0.490 nan 8.290 nan 0.000 0.509 328 Y N -1.065 119.356 120.300 0.201 0.000 2.835 328 Y HA -0.539 3.980 4.550 -0.051 0.000 0.470 328 Y C 2.330 178.339 175.900 0.181 0.000 1.154 328 Y CA 2.166 60.391 58.100 0.209 0.000 2.680 328 Y CB -1.921 36.608 38.460 0.116 0.000 1.184 328 Y HN 0.373 nan 8.280 nan 0.000 0.622 329 T N -1.499 113.239 114.554 0.307 0.000 2.929 329 T HA 0.059 4.378 4.350 -0.052 0.000 0.271 329 T C 1.504 176.363 174.700 0.265 0.000 1.085 329 T CA 1.503 63.724 62.100 0.201 0.000 1.125 329 T CB -0.590 68.354 68.868 0.127 0.000 0.874 329 T HN 0.818 nan 8.240 nan 0.000 0.494 330 A N 0.590 123.573 122.820 0.272 0.000 2.238 330 A HA 0.396 4.685 4.320 -0.052 0.000 0.210 330 A C 2.462 180.213 177.584 0.279 0.000 1.179 330 A CA 0.859 53.074 52.037 0.297 0.000 0.827 330 A CB -0.631 18.507 19.000 0.230 0.000 0.856 330 A HN 0.471 nan 8.150 nan 0.000 0.488 331 S N 0.140 115.980 115.700 0.234 0.000 2.353 331 S HA -0.193 4.246 4.470 -0.052 0.000 0.222 331 S C 1.978 176.646 174.600 0.114 0.000 1.035 331 S CA 1.806 60.101 58.200 0.159 0.000 1.025 331 S CB -0.449 62.837 63.200 0.143 0.000 0.902 331 S HN 0.633 nan 8.310 nan 0.000 0.440 332 L N 0.733 122.000 121.223 0.073 0.000 2.043 332 L HA -0.094 4.215 4.340 -0.052 0.000 0.212 332 L C 1.885 178.590 176.870 -0.276 0.000 1.075 332 L CA 2.051 56.784 54.840 -0.179 0.000 0.752 332 L CB -1.132 40.650 42.059 -0.461 0.000 0.891 332 L HN 0.470 nan 8.230 nan 0.000 0.432 333 Y N -0.641 119.759 120.300 0.166 0.000 2.457 333 Y HA 0.127 4.645 4.550 -0.053 0.000 0.292 333 Y C 2.463 178.492 175.900 0.215 0.000 1.125 333 Y CA 0.776 58.994 58.100 0.198 0.000 1.254 333 Y CB -0.931 37.620 38.460 0.151 0.000 1.012 333 Y HN 0.287 nan 8.280 nan 0.000 0.555 334 A N 0.024 122.986 122.820 0.237 0.000 1.970 334 A HA 0.052 4.341 4.320 -0.052 0.000 0.216 334 A C 2.405 180.048 177.584 0.098 0.000 1.170 334 A CA 1.241 53.373 52.037 0.160 0.000 0.645 334 A CB -0.949 18.118 19.000 0.113 0.000 0.816 334 A HN 0.349 nan 8.150 nan 0.000 0.447 335 A N -0.857 122.013 122.820 0.084 0.000 1.902 335 A HA -0.053 4.236 4.320 -0.052 0.000 0.217 335 A C 2.014 179.643 177.584 0.075 0.000 1.181 335 A CA 1.592 53.663 52.037 0.057 0.000 0.623 335 A CB -0.741 18.295 19.000 0.060 0.000 0.818 335 A HN 0.659 nan 8.150 nan 0.000 0.443 336 F N 1.110 121.043 119.950 -0.028 0.000 2.134 336 F HA -0.076 4.424 4.527 -0.046 0.000 0.299 336 F C 2.470 178.283 175.800 0.022 0.000 1.097 336 F CA 1.091 59.079 58.000 -0.020 0.000 1.264 336 F CB -0.445 38.562 39.000 0.011 0.000 1.001 336 F HN 0.241 nan 8.300 nan 0.000 0.479 337 A N -0.652 122.186 122.820 0.029 0.000 1.933 337 A HA -0.154 4.135 4.320 -0.052 0.000 0.218 337 A C 2.350 179.890 177.584 -0.074 0.000 1.175 337 A CA 1.942 53.958 52.037 -0.035 0.000 0.628 337 A CB -1.189 17.873 19.000 0.104 0.000 0.814 337 A HN 0.425 nan 8.150 nan 0.000 0.444 338 S N -0.535 115.137 115.700 -0.048 0.000 2.383 338 S HA -0.121 4.318 4.470 -0.052 0.000 0.227 338 S C 1.828 176.390 174.600 -0.064 0.000 1.026 338 S CA 1.344 59.528 58.200 -0.027 0.000 0.981 338 S CB -0.379 62.803 63.200 -0.030 0.000 0.818 338 S HN 0.518 nan 8.310 nan 0.000 0.472 339 L N 1.875 122.983 121.223 -0.191 0.000 2.056 339 L HA 0.003 4.312 4.340 -0.052 0.000 0.207 339 L C 2.133 178.812 176.870 -0.318 0.000 1.078 339 L CA 1.494 56.151 54.840 -0.305 0.000 0.749 339 L CB -0.605 41.212 42.059 -0.403 0.000 0.901 339 L HN 0.111 nan 8.230 nan 0.000 0.433 340 V N -0.518 119.172 119.914 -0.373 0.000 2.343 340 V HA -0.321 3.768 4.120 -0.052 0.000 0.247 340 V C 2.527 178.599 176.094 -0.036 0.000 1.051 340 V CA 1.968 64.120 62.300 -0.247 0.000 1.036 340 V CB -0.977 30.669 31.823 -0.296 0.000 0.654 340 V HN 0.700 nan 8.190 nan 0.000 0.451 341 H N 1.134 120.147 119.070 -0.096 0.000 2.290 341 H HA -0.154 4.378 4.556 -0.040 0.000 0.298 341 H C 2.224 177.583 175.328 0.052 0.000 1.087 341 H CA 2.367 58.401 56.048 -0.023 0.000 1.291 341 H CB -0.112 29.630 29.762 -0.034 0.000 1.369 341 H HN 0.340 nan 8.280 nan 0.000 0.492 342 N N -0.126 118.538 118.700 -0.059 0.000 2.216 342 N HA -0.070 4.639 4.740 -0.052 0.000 0.183 342 N C 0.761 176.192 175.510 -0.131 0.000 1.017 342 N CA 1.103 54.087 53.050 -0.110 0.000 0.861 342 N CB 0.182 38.638 38.487 -0.053 0.000 0.986 342 N HN 0.319 nan 8.380 nan 0.000 0.428 343 K N -0.202 120.111 120.400 -0.145 0.000 2.501 343 K HA 0.098 4.387 4.320 -0.052 0.000 0.204 343 K C 0.805 177.281 176.600 -0.206 0.000 1.067 343 K CA -0.078 56.090 56.287 -0.198 0.000 1.060 343 K CB 0.124 32.467 32.500 -0.261 0.000 0.873 343 K HN 0.479 nan 8.250 nan 0.000 0.540 344 H N -0.338 118.651 119.070 -0.135 0.000 2.431 344 H HA -0.131 4.428 4.556 0.005 0.000 0.297 344 H C 1.754 177.054 175.328 -0.047 0.000 1.115 344 H CA 2.090 58.084 56.048 -0.090 0.000 1.277 344 H CB -0.157 29.562 29.762 -0.072 0.000 1.372 344 H HN 0.091 nan 8.280 nan 0.000 0.516 345 S N -0.852 114.510 115.700 -0.563 0.000 2.527 345 S HA -0.093 4.346 4.470 -0.052 0.000 0.222 345 S C 1.476 175.993 174.600 -0.138 0.000 0.985 345 S CA 0.765 58.781 58.200 -0.307 0.000 0.921 345 S CB 0.097 63.070 63.200 -0.378 0.000 0.772 345 S HN 0.562 nan 8.310 nan 0.000 0.529 346 D N 0.187 120.516 120.400 -0.119 0.000 2.389 346 D HA 0.274 4.883 4.640 -0.052 0.000 0.206 346 D C 1.588 177.909 176.300 0.034 0.000 1.055 346 D CA 0.111 54.096 54.000 -0.025 0.000 0.856 346 D CB -0.004 40.798 40.800 0.003 0.000 0.957 346 D HN 0.354 nan 8.370 nan 0.000 0.509 347 L N 0.348 121.580 121.223 0.015 0.000 2.270 347 L HA 0.251 4.560 4.340 -0.052 0.000 0.210 347 L C 1.091 178.008 176.870 0.079 0.000 1.104 347 L CA -0.038 54.837 54.840 0.058 0.000 0.804 347 L CB -0.264 41.796 42.059 0.000 0.000 0.937 347 L HN 0.028 nan 8.230 nan 0.000 0.450 348 A N 0.008 122.865 122.820 0.062 0.000 2.546 348 A HA 0.361 4.650 4.320 -0.052 0.000 0.243 348 A C 1.387 179.008 177.584 0.063 0.000 1.063 348 A CA 0.705 52.782 52.037 0.066 0.000 0.757 348 A CB -0.263 18.772 19.000 0.058 0.000 0.991 348 A HN 0.572 nan 8.150 nan 0.000 0.503 349 G N 1.691 110.530 108.800 0.065 0.000 2.225 349 G HA2 -0.210 3.719 3.960 -0.052 0.000 0.254 349 G HA3 -0.210 3.719 3.960 -0.052 0.000 0.254 349 G C 0.340 175.278 174.900 0.063 0.000 0.988 349 G CA 0.551 45.687 45.100 0.059 0.000 0.625 349 G HN 0.773 nan 8.290 nan 0.000 0.527 350 K N 0.424 120.871 120.400 0.079 0.000 2.098 350 K HA 0.559 4.848 4.320 -0.052 0.000 0.257 350 K C 0.375 177.022 176.600 0.078 0.000 0.999 350 K CA -0.775 55.563 56.287 0.086 0.000 0.924 350 K CB 1.288 33.882 32.500 0.157 0.000 1.028 350 K HN 0.444 nan 8.250 nan 0.000 0.466 351 R N 0.819 121.347 120.500 0.047 0.000 2.294 351 R HA 0.352 4.661 4.340 -0.052 0.000 0.319 351 R C -1.192 175.096 176.300 -0.020 0.000 0.984 351 R CA -0.494 55.616 56.100 0.017 0.000 0.861 351 R CB 0.879 31.191 30.300 0.020 0.000 1.104 351 R HN 0.270 nan 8.270 nan 0.000 0.451 352 V N 5.767 125.656 119.914 -0.042 0.000 2.350 352 V HA 0.278 4.367 4.120 -0.052 0.000 0.285 352 V C -0.193 175.736 176.094 -0.274 0.000 1.014 352 V CA -0.780 61.468 62.300 -0.088 0.000 0.831 352 V CB 1.582 33.441 31.823 0.059 0.000 1.000 352 V HN 0.551 nan 8.190 nan 0.000 0.433 353 V N 6.361 126.006 119.914 -0.449 0.000 2.567 353 V HA 0.516 4.605 4.120 -0.052 0.000 0.289 353 V C 0.134 175.936 176.094 -0.488 0.000 1.049 353 V CA -0.313 61.691 62.300 -0.494 0.000 0.969 353 V CB 1.686 33.154 31.823 -0.593 0.000 0.995 353 V HN 0.719 nan 8.190 nan 0.000 0.471 354 M N 5.264 124.490 119.600 -0.623 0.000 2.259 354 M HA 0.447 4.896 4.480 -0.052 0.000 0.304 354 M C -1.290 174.724 176.300 -0.477 0.000 1.019 354 M CA -0.243 54.619 55.300 -0.730 0.000 0.922 354 M CB 1.928 33.691 32.600 -1.395 0.000 1.600 354 M HN 0.637 nan 8.290 nan 0.000 0.433 355 F N 2.247 121.955 119.950 -0.404 0.000 2.427 355 F HA 0.528 5.023 4.527 -0.053 0.000 0.348 355 F C -0.400 175.461 175.800 0.102 0.000 1.125 355 F CA -0.385 57.550 58.000 -0.107 0.000 0.989 355 F CB 1.298 40.249 39.000 -0.081 0.000 1.165 355 F HN 0.532 nan 8.300 nan 0.000 0.442 356 S N 6.407 121.872 115.700 -0.390 0.000 2.442 356 S HA 0.467 4.906 4.470 -0.052 0.000 0.297 356 S C -1.417 172.933 174.600 -0.417 0.000 1.131 356 S CA -0.250 57.816 58.200 -0.224 0.000 1.092 356 S CB 0.297 63.566 63.200 0.115 0.000 0.998 356 S HN 0.651 nan 8.310 nan 0.000 0.478 357 Y N 2.688 122.767 120.300 -0.367 0.000 2.524 357 Y HA 0.707 5.226 4.550 -0.052 0.000 0.344 357 Y C 0.053 175.881 175.900 -0.119 0.000 1.012 357 Y CA -0.390 57.576 58.100 -0.223 0.000 1.068 357 Y CB 2.022 40.537 38.460 0.092 0.000 1.249 357 Y HN 0.757 nan 8.280 nan 0.000 0.468 358 G N 2.256 110.607 108.800 -0.749 0.000 2.739 358 G HA2 0.426 4.355 3.960 -0.052 0.000 0.292 358 G HA3 0.426 4.355 3.960 -0.052 0.000 0.292 358 G C -1.557 172.929 174.900 -0.689 0.000 1.444 358 G CA -0.827 44.002 45.100 -0.452 0.000 1.144 358 G HN 0.666 nan 8.290 nan 0.000 0.550 359 S N -0.216 115.348 115.700 -0.226 0.000 2.563 359 S HA 0.492 4.931 4.470 -0.052 0.000 0.284 359 S C 1.494 176.086 174.600 -0.012 0.000 1.331 359 S CA 1.306 59.526 58.200 0.035 0.000 1.047 359 S CB 1.251 64.604 63.200 0.254 0.000 0.859 359 S HN 2.102 nan 8.310 nan 0.000 0.514 360 G N 0.939 109.763 108.800 0.040 0.000 2.699 360 G HA2 -0.142 3.787 3.960 -0.052 0.000 0.198 360 G HA3 -0.142 3.787 3.960 -0.052 0.000 0.198 360 G C -0.015 174.847 174.900 -0.064 0.000 1.033 360 G CA 0.040 45.130 45.100 -0.017 0.000 0.728 360 G HN 1.403 nan 8.290 nan 0.000 0.484 361 S N -0.260 115.389 115.700 -0.084 0.000 2.595 361 S HA 0.816 5.255 4.470 -0.052 0.000 0.281 361 S C -0.722 173.714 174.600 -0.275 0.000 1.117 361 S CA 0.442 58.536 58.200 -0.178 0.000 0.873 361 S CB 2.338 65.506 63.200 -0.053 0.000 1.108 361 S HN 1.677 nan 8.310 nan 0.000 0.477 362 T N -1.492 112.764 114.554 -0.497 0.000 3.011 362 T HA 0.828 5.147 4.350 -0.052 0.000 0.303 362 T C -0.585 173.611 174.700 -0.840 0.000 0.997 362 T CA -0.597 61.114 62.100 -0.649 0.000 1.007 362 T CB 1.016 69.374 68.868 -0.849 0.000 1.017 362 T HN 1.515 nan 8.240 nan 0.000 0.443 363 A N 2.488 124.990 122.820 -0.530 0.000 2.475 363 A HA 0.935 5.224 4.320 -0.052 0.000 0.301 363 A C -0.398 177.141 177.584 -0.074 0.000 1.059 363 A CA -0.966 50.894 52.037 -0.296 0.000 0.710 363 A CB 1.966 21.010 19.000 0.074 0.000 1.288 363 A HN 0.892 nan 8.150 nan 0.000 0.408 364 T N 2.035 116.654 114.554 0.108 0.000 3.071 364 T HA 0.448 4.767 4.350 -0.052 0.000 0.311 364 T C -0.709 174.209 174.700 0.363 0.000 1.042 364 T CA -0.209 62.059 62.100 0.280 0.000 1.028 364 T CB 1.134 70.222 68.868 0.367 0.000 1.068 364 T HN 0.721 nan 8.240 nan 0.000 0.451 365 M N 5.201 125.055 119.600 0.423 0.000 2.209 365 M HA 0.742 5.191 4.480 -0.052 0.000 0.355 365 M C -1.504 174.999 176.300 0.337 0.000 1.171 365 M CA -0.610 54.923 55.300 0.390 0.000 1.069 365 M CB 0.403 33.227 32.600 0.373 0.000 1.622 365 M HN 0.704 nan 8.290 nan 0.000 0.459 366 F N 1.485 121.460 119.950 0.043 0.000 2.662 366 F HA 0.815 5.312 4.527 -0.051 0.000 0.312 366 F C -1.316 174.417 175.800 -0.111 0.000 1.113 366 F CA -1.040 56.952 58.000 -0.013 0.000 0.951 366 F CB 1.327 40.349 39.000 0.036 0.000 1.344 366 F HN 0.430 nan 8.300 nan 0.000 0.462 367 S N 1.265 116.957 115.700 -0.014 0.000 2.536 367 S HA 0.881 5.320 4.470 -0.052 0.000 0.298 367 S C -1.408 173.097 174.600 -0.158 0.000 1.083 367 S CA -0.632 57.471 58.200 -0.162 0.000 0.995 367 S CB 1.083 64.228 63.200 -0.092 0.000 1.058 367 S HN 0.713 nan 8.310 nan 0.000 0.488 368 L N 3.313 124.409 121.223 -0.212 0.000 2.381 368 L HA 0.668 4.977 4.340 -0.052 0.000 0.268 368 L C -0.132 176.703 176.870 -0.058 0.000 0.997 368 L CA -0.988 53.736 54.840 -0.192 0.000 0.818 368 L CB 1.862 43.740 42.059 -0.302 0.000 1.310 368 L HN 0.447 nan 8.230 nan 0.000 0.416 369 R N 3.329 123.826 120.500 -0.005 0.000 2.310 369 R HA 0.580 4.889 4.340 -0.052 0.000 0.324 369 R C -1.177 175.161 176.300 0.063 0.000 0.955 369 R CA -0.547 55.578 56.100 0.042 0.000 0.830 369 R CB 1.080 31.415 30.300 0.058 0.000 1.154 369 R HN 0.565 nan 8.270 nan 0.000 0.458 370 L N 3.836 125.108 121.223 0.081 0.000 2.343 370 L HA 0.607 4.916 4.340 -0.052 0.000 0.275 370 L C 0.243 177.168 176.870 0.091 0.000 1.056 370 L CA -1.004 53.897 54.840 0.102 0.000 0.804 370 L CB 1.420 43.555 42.059 0.126 0.000 1.203 370 L HN 0.708 nan 8.230 nan 0.000 0.440 371 C N -0.686 118.671 119.300 0.094 0.000 2.985 371 C HA 0.489 4.918 4.460 -0.052 0.000 0.314 371 C C -0.242 174.804 174.990 0.093 0.000 1.215 371 C CA -1.073 57.996 59.018 0.085 0.000 1.414 371 C CB 1.855 29.642 27.740 0.078 0.000 1.842 371 C HN 0.775 nan 8.230 nan 0.000 0.477 372 E N 1.859 122.109 120.200 0.084 0.000 2.392 372 E HA 0.245 4.564 4.350 -0.052 0.000 0.264 372 E C -0.234 176.421 176.600 0.092 0.000 1.024 372 E CA 0.681 57.134 56.400 0.090 0.000 0.903 372 E CB 1.189 30.935 29.700 0.076 0.000 0.963 372 E HN 0.760 nan 8.360 nan 0.000 0.432 373 N N 0.595 119.359 118.700 0.106 0.000 3.600 373 N HA 0.142 4.851 4.740 -0.052 0.000 0.351 373 N C -1.422 174.151 175.510 0.105 0.000 1.614 373 N CA -0.407 52.712 53.050 0.114 0.000 0.664 373 N CB 1.052 39.628 38.487 0.149 0.000 2.485 373 N HN 0.223 nan 8.380 nan 0.000 0.629 374 Q N 0.207 120.077 119.800 0.116 0.000 2.282 374 Q HA 0.392 4.701 4.340 -0.052 0.000 0.260 374 Q C -0.927 175.116 176.000 0.072 0.000 0.964 374 Q CA -0.764 55.088 55.803 0.082 0.000 0.880 374 Q CB 1.850 30.629 28.738 0.068 0.000 1.286 374 Q HN 0.473 nan 8.270 nan 0.000 0.445 375 S N 2.333 118.055 115.700 0.037 0.000 2.558 375 S HA 0.024 4.463 4.470 -0.052 0.000 0.291 375 S C -1.182 173.357 174.600 -0.101 0.000 1.306 375 S CA -0.915 57.282 58.200 -0.006 0.000 1.056 375 S CB 0.360 63.555 63.200 -0.008 0.000 0.836 375 S HN 0.543 nan 8.310 nan 0.000 0.504 376 P HA 0.080 nan 4.420 nan 0.000 0.236 376 P C -0.029 177.276 177.300 0.009 0.000 1.177 376 P CA 0.701 63.693 63.100 -0.179 0.000 0.773 376 P CB -0.068 31.447 31.700 -0.308 0.000 0.878 377 F N 1.569 121.609 119.950 0.150 0.000 2.640 377 F HA 0.188 4.682 4.527 -0.055 0.000 0.331 377 F C 0.844 176.712 175.800 0.113 0.000 1.200 377 F CA -0.888 57.184 58.000 0.120 0.000 1.278 377 F CB -0.014 39.029 39.000 0.073 0.000 1.571 377 F HN -0.094 nan 8.300 nan 0.000 0.576 378 S N -0.683 115.177 115.700 0.265 0.000 2.566 378 S HA 0.493 4.932 4.470 -0.052 0.000 0.298 378 S C 0.794 175.499 174.600 0.176 0.000 1.083 378 S CA -0.904 57.408 58.200 0.188 0.000 0.978 378 S CB 1.897 65.175 63.200 0.129 0.000 1.073 378 S HN 0.414 nan 8.310 nan 0.000 0.491 379 L N 1.405 122.718 121.223 0.150 0.000 2.081 379 L HA -0.146 4.163 4.340 -0.052 0.000 0.212 379 L C 2.943 179.881 176.870 0.113 0.000 1.080 379 L CA 1.801 56.722 54.840 0.135 0.000 0.754 379 L CB -0.620 41.515 42.059 0.127 0.000 0.893 379 L HN 0.931 nan 8.230 nan 0.000 0.433 380 S N 0.068 115.837 115.700 0.116 0.000 2.371 380 S HA -0.188 4.251 4.470 -0.052 0.000 0.224 380 S C 1.782 176.359 174.600 -0.039 0.000 1.029 380 S CA 1.655 59.889 58.200 0.058 0.000 0.978 380 S CB -0.220 63.050 63.200 0.117 0.000 0.833 380 S HN 0.460 nan 8.310 nan 0.000 0.466 381 N N 0.773 119.493 118.700 0.032 0.000 2.244 381 N HA 0.099 4.808 4.740 -0.052 0.000 0.183 381 N C 1.570 177.104 175.510 0.040 0.000 1.016 381 N CA 1.293 54.352 53.050 0.015 0.000 0.866 381 N CB -0.356 38.161 38.487 0.051 0.000 0.980 381 N HN 0.505 nan 8.380 nan 0.000 0.430 382 I N 0.102 120.765 120.570 0.155 0.000 2.226 382 I HA -0.235 3.904 4.170 -0.052 0.000 0.245 382 I C 2.249 178.415 176.117 0.081 0.000 1.100 382 I CA 1.095 62.535 61.300 0.233 0.000 1.374 382 I CB -0.326 37.824 38.000 0.249 0.000 1.057 382 I HN 0.192 nan 8.210 nan 0.000 0.413 383 A N -0.317 122.476 122.820 -0.045 0.000 1.902 383 A HA -0.254 4.035 4.320 -0.052 0.000 0.217 383 A C 2.463 179.984 177.584 -0.104 0.000 1.181 383 A CA 2.256 54.215 52.037 -0.130 0.000 0.623 383 A CB -0.905 17.809 19.000 -0.477 0.000 0.818 383 A HN 0.420 nan 8.150 nan 0.000 0.443 384 S N -0.546 115.066 115.700 -0.147 0.000 2.354 384 S HA -0.161 4.278 4.470 -0.052 0.000 0.219 384 S C 1.938 176.488 174.600 -0.083 0.000 1.035 384 S CA 1.900 60.033 58.200 -0.112 0.000 1.037 384 S CB -0.731 62.400 63.200 -0.116 0.000 0.956 384 S HN 0.337 nan 8.310 nan 0.000 0.428 385 V N 2.362 122.200 119.914 -0.126 0.000 2.278 385 V HA -0.273 3.816 4.120 -0.052 0.000 0.251 385 V C 2.567 178.632 176.094 -0.048 0.000 1.062 385 V CA 2.512 64.712 62.300 -0.166 0.000 1.038 385 V CB -0.716 30.842 31.823 -0.442 0.000 0.646 385 V HN 0.562 nan 8.190 nan 0.000 0.447 386 M N -0.800 118.814 119.600 0.023 0.000 2.279 386 M HA -0.110 4.339 4.480 -0.052 0.000 0.264 386 M C 1.115 177.435 176.300 0.032 0.000 1.062 386 M CA 1.344 56.681 55.300 0.061 0.000 1.099 386 M CB -0.542 32.114 32.600 0.094 0.000 1.394 386 M HN 0.397 nan 8.290 nan 0.000 0.426 387 D N 0.409 120.827 120.400 0.030 0.000 2.720 387 D HA -0.155 4.454 4.640 -0.052 0.000 0.229 387 D C 0.560 176.864 176.300 0.006 0.000 1.198 387 D CA 0.139 54.158 54.000 0.031 0.000 0.639 387 D CB -0.621 40.180 40.800 0.003 0.000 1.003 387 D HN 0.095 nan 8.370 nan 0.000 0.411 388 V N 0.615 120.502 119.914 -0.045 0.000 2.469 388 V HA -0.191 3.898 4.120 -0.052 0.000 0.251 388 V C 2.582 178.577 176.094 -0.165 0.000 1.064 388 V CA 2.344 64.527 62.300 -0.195 0.000 1.066 388 V CB -0.517 30.967 31.823 -0.564 0.000 0.667 388 V HN 0.596 nan 8.190 nan 0.000 0.461 389 G N -0.191 108.560 108.800 -0.082 0.000 2.402 389 G HA2 -0.111 3.818 3.960 -0.052 0.000 0.216 389 G HA3 -0.111 3.818 3.960 -0.052 0.000 0.216 389 G C 1.635 176.551 174.900 0.026 0.000 1.162 389 G CA 0.786 45.903 45.100 0.029 0.000 0.777 389 G HN 0.573 nan 8.290 nan 0.000 0.539 390 G N 0.686 109.500 108.800 0.024 0.000 2.422 390 G HA2 -0.165 3.764 3.960 -0.052 0.000 0.218 390 G HA3 -0.165 3.764 3.960 -0.052 0.000 0.218 390 G C 1.825 176.720 174.900 -0.007 0.000 1.146 390 G CA 1.116 46.220 45.100 0.007 0.000 0.769 390 G HN 0.487 nan 8.290 nan 0.000 0.547 391 K N -0.322 120.072 120.400 -0.010 0.000 2.167 391 K HA 0.199 4.488 4.320 -0.052 0.000 0.203 391 K C 2.390 179.050 176.600 0.100 0.000 1.052 391 K CA 0.328 56.593 56.287 -0.037 0.000 0.956 391 K CB -0.134 32.267 32.500 -0.165 0.000 0.735 391 K HN 0.252 nan 8.250 nan 0.000 0.451 392 L N 0.961 122.262 121.223 0.130 0.000 2.156 392 L HA -0.120 4.189 4.340 -0.052 0.000 0.208 392 L C 2.050 178.937 176.870 0.030 0.000 1.095 392 L CA 1.178 56.080 54.840 0.103 0.000 0.770 392 L CB -0.192 41.886 42.059 0.031 0.000 0.914 392 L HN 0.057 nan 8.230 nan 0.000 0.439 393 K N 0.258 120.663 120.400 0.008 0.000 2.148 393 K HA -0.034 4.255 4.320 -0.052 0.000 0.204 393 K C 1.873 178.438 176.600 -0.058 0.000 1.050 393 K CA 1.140 57.415 56.287 -0.020 0.000 0.942 393 K CB -0.132 32.361 32.500 -0.011 0.000 0.724 393 K HN 0.244 nan 8.250 nan 0.000 0.446 394 A N 1.580 124.368 122.820 -0.054 0.000 2.259 394 A HA 0.021 4.310 4.320 -0.052 0.000 0.208 394 A C 0.434 177.912 177.584 -0.176 0.000 1.201 394 A CA 0.033 52.014 52.037 -0.093 0.000 0.824 394 A CB -0.150 18.826 19.000 -0.040 0.000 0.838 394 A HN 0.127 nan 8.150 nan 0.000 0.485 395 R N 0.226 120.640 120.500 -0.144 0.000 2.707 395 R HA 0.335 4.644 4.340 -0.052 0.000 0.270 395 R C -0.776 175.330 176.300 -0.322 0.000 1.083 395 R CA -0.023 56.008 56.100 -0.115 0.000 1.182 395 R CB 0.260 30.556 30.300 -0.007 0.000 1.084 395 R HN 0.442 nan 8.270 nan 0.000 0.528 396 H N 0.866 119.957 119.070 0.034 0.000 2.823 396 H HA 0.108 4.633 4.556 -0.051 0.000 0.332 396 H C -0.779 174.627 175.328 0.131 0.000 0.980 396 H CA -0.455 55.643 56.048 0.083 0.000 1.286 396 H CB 1.740 31.562 29.762 0.101 0.000 1.541 396 H HN 0.580 nan 8.280 nan 0.000 0.521 397 E N 3.544 123.894 120.200 0.249 0.000 2.331 397 E HA 0.212 4.531 4.350 -0.052 0.000 0.272 397 E C -1.023 175.855 176.600 0.464 0.000 1.036 397 E CA -0.392 56.167 56.400 0.265 0.000 0.864 397 E CB 1.018 30.812 29.700 0.156 0.000 1.035 397 E HN 0.522 nan 8.360 nan 0.000 0.408 398 Y N 1.416 121.836 120.300 0.199 0.000 2.377 398 Y HA 0.448 4.968 4.550 -0.051 0.000 0.339 398 Y C 0.454 176.443 175.900 0.148 0.000 1.011 398 Y CA -1.462 56.769 58.100 0.218 0.000 1.093 398 Y CB 1.928 40.616 38.460 0.379 0.000 1.201 398 Y HN 0.664 nan 8.280 nan 0.000 0.455 399 A N 5.229 128.167 122.820 0.196 0.000 2.520 399 A HA 0.084 4.373 4.320 -0.052 0.000 0.235 399 A C -1.791 175.892 177.584 0.164 0.000 1.065 399 A CA -1.001 51.118 52.037 0.137 0.000 0.764 399 A CB -0.081 18.967 19.000 0.081 0.000 1.002 399 A HN 0.637 nan 8.150 nan 0.000 0.502 400 P HA -0.192 nan 4.420 nan 0.000 0.217 400 P C 1.311 178.600 177.300 -0.019 0.000 1.151 400 P CA 1.338 64.449 63.100 0.019 0.000 0.849 400 P CB 0.228 31.850 31.700 -0.130 0.000 0.787 401 E N -0.203 120.028 120.200 0.052 0.000 2.051 401 E HA -0.197 4.122 4.350 -0.052 0.000 0.192 401 E C 1.949 178.581 176.600 0.054 0.000 0.991 401 E CA 1.288 57.738 56.400 0.084 0.000 0.799 401 E CB -0.515 29.265 29.700 0.134 0.000 0.748 401 E HN 0.219 nan 8.360 nan 0.000 0.449 402 K N -0.417 120.029 120.400 0.075 0.000 2.147 402 K HA -0.145 4.144 4.320 -0.052 0.000 0.205 402 K C 2.174 178.905 176.600 0.218 0.000 1.049 402 K CA 0.961 57.292 56.287 0.072 0.000 0.936 402 K CB -0.279 32.166 32.500 -0.092 0.000 0.722 402 K HN 0.057 nan 8.250 nan 0.000 0.446 403 F N 0.931 120.940 119.950 0.100 0.000 2.095 403 F HA -0.212 4.285 4.527 -0.051 0.000 0.298 403 F C 1.637 177.300 175.800 -0.228 0.000 1.104 403 F CA 1.360 59.251 58.000 -0.182 0.000 1.232 403 F CB -0.553 38.271 39.000 -0.294 0.000 0.987 403 F HN -0.229 nan 8.300 nan 0.000 0.475 404 V N 0.821 120.460 119.914 -0.457 0.000 2.343 404 V HA -0.279 3.810 4.120 -0.052 0.000 0.247 404 V C 2.329 178.258 176.094 -0.276 0.000 1.051 404 V CA 2.271 64.284 62.300 -0.478 0.000 1.036 404 V CB -0.827 30.880 31.823 -0.194 0.000 0.654 404 V HN 0.373 nan 8.190 nan 0.000 0.451 405 E N 0.020 120.139 120.200 -0.135 0.000 2.085 405 E HA -0.217 4.102 4.350 -0.052 0.000 0.194 405 E C 2.288 178.837 176.600 -0.085 0.000 0.994 405 E CA 1.945 58.300 56.400 -0.076 0.000 0.801 405 E CB -0.303 29.383 29.700 -0.024 0.000 0.743 405 E HN 0.581 nan 8.360 nan 0.000 0.453 406 T N 0.765 115.271 114.554 -0.080 0.000 2.867 406 T HA -0.116 4.203 4.350 -0.052 0.000 0.268 406 T C 1.705 176.331 174.700 -0.124 0.000 1.057 406 T CA 0.850 62.935 62.100 -0.026 0.000 1.136 406 T CB -0.004 68.930 68.868 0.110 0.000 0.874 406 T HN 0.070 nan 8.240 nan 0.000 0.466 407 M N 1.075 120.485 119.600 -0.316 0.000 2.175 407 M HA 0.055 4.504 4.480 -0.052 0.000 0.264 407 M C 2.150 178.372 176.300 -0.129 0.000 1.063 407 M CA 1.300 56.420 55.300 -0.300 0.000 1.119 407 M CB -0.840 31.434 32.600 -0.544 0.000 1.377 407 M HN 0.189 nan 8.290 nan 0.000 0.415 408 K N 0.027 120.371 120.400 -0.094 0.000 2.032 408 K HA -0.187 4.102 4.320 -0.052 0.000 0.209 408 K C 1.978 178.633 176.600 0.091 0.000 1.048 408 K CA 1.143 57.446 56.287 0.026 0.000 0.927 408 K CB -0.600 31.904 32.500 0.007 0.000 0.712 408 K HN 0.148 nan 8.250 nan 0.000 0.441 409 L N 1.414 122.626 121.223 -0.019 0.000 2.012 409 L HA -0.206 4.103 4.340 -0.052 0.000 0.210 409 L C 2.105 178.992 176.870 0.029 0.000 1.073 409 L CA 1.820 56.636 54.840 -0.041 0.000 0.748 409 L CB -0.556 41.475 42.059 -0.046 0.000 0.891 409 L HN 0.171 nan 8.230 nan 0.000 0.431 410 M N -0.798 118.818 119.600 0.027 0.000 2.213 410 M HA -0.182 4.267 4.480 -0.052 0.000 0.263 410 M C 2.181 178.521 176.300 0.067 0.000 1.062 410 M CA 1.306 56.632 55.300 0.043 0.000 1.105 410 M CB -1.270 31.343 32.600 0.021 0.000 1.385 410 M HN 0.402 nan 8.290 nan 0.000 0.417 411 E N -0.511 119.727 120.200 0.063 0.000 2.058 411 E HA -0.233 4.086 4.350 -0.052 0.000 0.194 411 E C 1.946 178.604 176.600 0.097 0.000 0.997 411 E CA 1.543 57.981 56.400 0.065 0.000 0.801 411 E CB -0.172 29.566 29.700 0.064 0.000 0.746 411 E HN 0.575 nan 8.360 nan 0.000 0.450 412 H N -0.207 118.866 119.070 0.005 0.000 2.387 412 H HA -0.002 4.523 4.556 -0.052 0.000 0.299 412 H C 1.938 177.232 175.328 -0.057 0.000 1.090 412 H CA 1.187 57.223 56.048 -0.021 0.000 1.332 412 H CB 0.156 29.880 29.762 -0.063 0.000 1.386 412 H HN 0.001 nan 8.280 nan 0.000 0.516 413 R N -0.264 120.251 120.500 0.026 0.000 2.275 413 R HA -0.039 4.270 4.340 -0.052 0.000 0.199 413 R C 0.025 176.377 176.300 0.087 0.000 0.989 413 R CA 0.007 56.024 56.100 -0.139 0.000 1.016 413 R CB -0.296 29.838 30.300 -0.276 0.000 0.918 413 R HN 0.326 nan 8.270 nan 0.000 0.473 414 Y N 1.941 122.256 120.300 0.026 0.000 2.674 414 Y HA 0.178 4.697 4.550 -0.052 0.000 0.354 414 Y C 1.131 177.084 175.900 0.088 0.000 1.089 414 Y CA 0.809 58.943 58.100 0.056 0.000 1.444 414 Y CB -0.014 38.456 38.460 0.017 0.000 1.187 414 Y HN 0.463 nan 8.280 nan 0.000 0.523 415 G N 3.408 112.072 108.800 -0.227 0.000 2.157 415 G HA2 -0.192 3.737 3.960 -0.052 0.000 0.239 415 G HA3 -0.192 3.737 3.960 -0.052 0.000 0.239 415 G C 0.208 175.231 174.900 0.206 0.000 0.982 415 G CA -0.089 44.970 45.100 -0.068 0.000 0.650 415 G HN 1.112 nan 8.290 nan 0.000 0.527 416 A N -0.205 122.747 122.820 0.221 0.000 2.287 416 A HA 0.841 5.130 4.320 -0.052 0.000 0.273 416 A C 0.451 178.219 177.584 0.307 0.000 1.091 416 A CA 0.763 52.951 52.037 0.252 0.000 0.817 416 A CB 0.653 19.749 19.000 0.160 0.000 1.069 416 A HN 1.318 nan 8.150 nan 0.000 0.492 417 K N -0.340 120.126 120.400 0.109 0.000 2.466 417 K HA 0.636 4.925 4.320 -0.052 0.000 0.260 417 K C -0.571 176.028 176.600 -0.002 0.000 1.011 417 K CA -0.527 55.645 56.287 -0.192 0.000 0.871 417 K CB 1.074 33.061 32.500 -0.854 0.000 1.404 417 K HN 0.676 nan 8.250 nan 0.000 0.450 418 E N 0.342 120.459 120.200 -0.138 0.000 2.240 418 E HA -0.219 4.100 4.350 -0.052 0.000 0.194 418 E C -1.645 175.019 176.600 0.105 0.000 1.385 418 E CA 0.485 56.855 56.400 -0.050 0.000 0.686 418 E CB -1.208 28.473 29.700 -0.032 0.000 1.125 418 E HN 0.477 nan 8.360 nan 0.000 0.359 419 F N -1.652 118.294 119.950 -0.006 0.000 2.631 419 F HA 0.720 5.216 4.527 -0.052 0.000 0.308 419 F C -1.071 174.743 175.800 0.024 0.000 1.097 419 F CA -1.221 56.785 58.000 0.010 0.000 0.952 419 F CB 1.200 40.210 39.000 0.018 0.000 1.307 419 F HN -0.210 nan 8.300 nan 0.000 0.450 420 V N 1.588 121.652 119.914 0.250 0.000 2.547 420 V HA 0.581 4.670 4.120 -0.052 0.000 0.299 420 V C 0.132 176.403 176.094 0.295 0.000 1.040 420 V CA -0.411 61.986 62.300 0.162 0.000 0.913 420 V CB 1.895 33.772 31.823 0.090 0.000 0.992 420 V HN 1.055 nan 8.190 nan 0.000 0.449 421 T N 0.968 115.679 114.554 0.261 0.000 2.899 421 T HA 0.338 4.657 4.350 -0.052 0.000 0.295 421 T C 0.197 174.998 174.700 0.168 0.000 1.033 421 T CA -0.374 61.884 62.100 0.262 0.000 1.084 421 T CB 1.313 70.339 68.868 0.264 0.000 0.979 421 T HN 0.658 nan 8.240 nan 0.000 0.532 422 S N 0.735 116.514 115.700 0.130 0.000 2.475 422 S HA 0.360 4.799 4.470 -0.052 0.000 0.281 422 S C 0.551 175.198 174.600 0.077 0.000 1.198 422 S CA -0.815 57.437 58.200 0.088 0.000 1.063 422 S CB 0.674 63.911 63.200 0.061 0.000 0.972 422 S HN 0.764 nan 8.310 nan 0.000 0.486 423 K N 1.967 122.400 120.400 0.053 0.000 2.313 423 K HA 0.146 4.435 4.320 -0.052 0.000 0.197 423 K C 0.235 176.831 176.600 -0.006 0.000 1.061 423 K CA 0.187 56.484 56.287 0.016 0.000 0.980 423 K CB 0.091 32.587 32.500 -0.007 0.000 0.888 423 K HN 0.745 nan 8.250 nan 0.000 0.502 424 E N 0.737 120.939 120.200 0.003 0.000 2.465 424 E HA 0.046 4.365 4.350 -0.052 0.000 0.260 424 E C 0.743 177.341 176.600 -0.003 0.000 0.980 424 E CA 0.997 57.393 56.400 -0.006 0.000 0.927 424 E CB 0.326 30.026 29.700 -0.001 0.000 0.934 424 E HN 0.355 nan 8.360 nan 0.000 0.459 425 G N 3.120 111.910 108.800 -0.016 0.000 2.253 425 G HA2 -0.333 3.596 3.960 -0.052 0.000 0.251 425 G HA3 -0.333 3.596 3.960 -0.052 0.000 0.251 425 G C 0.792 175.688 174.900 -0.007 0.000 0.998 425 G CA 0.391 45.482 45.100 -0.015 0.000 0.621 425 G HN 0.567 nan 8.290 nan 0.000 0.524 426 I N -0.546 120.024 120.570 0.001 0.000 2.899 426 I HA 0.252 4.391 4.170 -0.052 0.000 0.257 426 I C 2.369 178.457 176.117 -0.048 0.000 1.115 426 I CA 0.585 61.897 61.300 0.020 0.000 1.451 426 I CB -0.340 37.702 38.000 0.070 0.000 1.251 426 I HN 0.160 nan 8.210 nan 0.000 0.456 427 L N 1.705 122.872 121.223 -0.093 0.000 2.081 427 L HA -0.258 4.051 4.340 -0.052 0.000 0.212 427 L C 1.569 178.356 176.870 -0.139 0.000 1.080 427 L CA 2.140 56.871 54.840 -0.181 0.000 0.754 427 L CB -0.854 41.046 42.059 -0.265 0.000 0.893 427 L HN 0.222 nan 8.230 nan 0.000 0.433 428 D N -0.773 119.563 120.400 -0.107 0.000 2.221 428 D HA -0.202 4.407 4.640 -0.052 0.000 0.204 428 D C 2.098 178.316 176.300 -0.137 0.000 0.982 428 D CA 1.312 55.254 54.000 -0.097 0.000 0.857 428 D CB -0.180 40.574 40.800 -0.077 0.000 0.934 428 D HN 0.403 nan 8.370 nan 0.000 0.475 429 L N -0.057 121.050 121.223 -0.193 0.000 2.492 429 L HA 0.124 4.433 4.340 -0.052 0.000 0.223 429 L C 0.462 177.253 176.870 -0.132 0.000 1.132 429 L CA 0.010 54.624 54.840 -0.378 0.000 0.850 429 L CB -0.162 41.642 42.059 -0.424 0.000 0.966 429 L HN 0.017 nan 8.230 nan 0.000 0.454 430 L N 0.458 121.651 121.223 -0.050 0.000 2.350 430 L HA 0.409 4.718 4.340 -0.052 0.000 0.275 430 L C 0.774 177.671 176.870 0.045 0.000 1.099 430 L CA -0.609 54.249 54.840 0.032 0.000 0.808 430 L CB 0.897 42.972 42.059 0.026 0.000 1.149 430 L HN -0.031 nan 8.230 nan 0.000 0.442 431 A N 4.931 127.803 122.820 0.086 0.000 2.520 431 A HA 0.302 4.591 4.320 -0.052 0.000 0.235 431 A C -2.094 175.512 177.584 0.036 0.000 1.065 431 A CA -0.861 51.216 52.037 0.068 0.000 0.764 431 A CB -0.695 18.354 19.000 0.081 0.000 1.002 431 A HN 0.493 nan 8.150 nan 0.000 0.502 432 P HA 0.189 nan 4.420 nan 0.000 0.266 432 P C 0.954 178.245 177.300 -0.015 0.000 1.195 432 P CA 1.456 64.555 63.100 -0.003 0.000 0.768 432 P CB 0.645 32.343 31.700 -0.005 0.000 0.838 433 G N 1.567 110.341 108.800 -0.043 0.000 2.225 433 G HA2 -0.223 3.706 3.960 -0.052 0.000 0.254 433 G HA3 -0.223 3.706 3.960 -0.052 0.000 0.254 433 G C 0.290 175.103 174.900 -0.145 0.000 0.988 433 G CA 0.225 45.266 45.100 -0.099 0.000 0.625 433 G HN 0.656 nan 8.290 nan 0.000 0.527 434 T N 1.616 116.143 114.554 -0.045 0.000 2.902 434 T HA 0.378 4.697 4.350 -0.052 0.000 0.301 434 T C 0.277 175.005 174.700 0.047 0.000 1.012 434 T CA 0.149 62.248 62.100 -0.002 0.000 1.151 434 T CB 0.466 69.377 68.868 0.072 0.000 0.946 434 T HN 0.223 nan 8.240 nan 0.000 0.542 435 Y N 3.125 123.474 120.300 0.081 0.000 2.425 435 Y HA 0.368 4.886 4.550 -0.052 0.000 0.331 435 Y C 0.408 176.489 175.900 0.302 0.000 1.157 435 Y CA -0.203 57.997 58.100 0.167 0.000 1.372 435 Y CB 0.240 38.797 38.460 0.162 0.000 1.253 435 Y HN 0.673 nan 8.280 nan 0.000 0.536 436 Y N 0.871 121.389 120.300 0.363 0.000 2.588 436 Y HA 0.632 5.151 4.550 -0.052 0.000 0.343 436 Y C -1.778 174.329 175.900 0.345 0.000 1.065 436 Y CA -2.008 56.280 58.100 0.313 0.000 1.038 436 Y CB 0.747 39.310 38.460 0.171 0.000 1.297 436 Y HN 0.417 nan 8.280 nan 0.000 0.467 437 L N 3.428 124.801 121.223 0.250 0.000 2.313 437 L HA 0.424 4.733 4.340 -0.052 0.000 0.282 437 L C 0.247 177.125 176.870 0.012 0.000 1.092 437 L CA 0.329 55.085 54.840 -0.140 0.000 0.831 437 L CB 0.982 42.986 42.059 -0.092 0.000 1.159 437 L HN 0.891 nan 8.230 nan 0.000 0.442 438 K N 3.129 123.450 120.400 -0.132 0.000 2.141 438 K HA 0.142 4.431 4.320 -0.052 0.000 0.202 438 K C -0.386 176.217 176.600 0.004 0.000 1.045 438 K CA 0.967 57.259 56.287 0.008 0.000 0.971 438 K CB 0.292 32.766 32.500 -0.044 0.000 0.795 438 K HN 0.825 nan 8.250 nan 0.000 0.459 439 E N -1.034 119.121 120.200 -0.076 0.000 2.429 439 E HA 0.339 4.658 4.350 -0.052 0.000 0.280 439 E C -1.455 174.984 176.600 -0.268 0.000 1.068 439 E CA -1.007 55.299 56.400 -0.157 0.000 0.837 439 E CB 1.683 31.337 29.700 -0.078 0.000 1.357 439 E HN -0.247 nan 8.360 nan 0.000 0.455 440 V N 2.149 121.707 119.914 -0.594 0.000 2.444 440 V HA 0.265 4.354 4.120 -0.052 0.000 0.294 440 V C -0.487 175.418 176.094 -0.315 0.000 1.022 440 V CA -0.613 61.380 62.300 -0.513 0.000 0.850 440 V CB 1.095 32.427 31.823 -0.819 0.000 0.992 440 V HN 0.836 nan 8.190 nan 0.000 0.426 441 D N 3.533 123.900 120.400 -0.056 0.000 2.447 441 D HA 0.095 4.704 4.640 -0.052 0.000 0.265 441 D C 1.401 177.645 176.300 -0.094 0.000 1.250 441 D CA 0.153 54.152 54.000 -0.001 0.000 1.046 441 D CB 0.704 41.616 40.800 0.186 0.000 1.095 441 D HN 0.446 nan 8.370 nan 0.000 0.555 442 S N -1.383 114.279 115.700 -0.063 0.000 2.555 442 S HA -0.026 4.413 4.470 -0.052 0.000 0.230 442 S C 1.410 175.934 174.600 -0.128 0.000 0.978 442 S CA 0.119 58.253 58.200 -0.110 0.000 0.934 442 S CB -0.614 62.554 63.200 -0.053 0.000 0.766 442 S HN 0.489 nan 8.310 nan 0.000 0.533 443 L N -0.181 121.014 121.223 -0.047 0.000 2.965 443 L HA 0.420 4.729 4.340 -0.052 0.000 0.254 443 L C -0.413 176.565 176.870 0.180 0.000 1.220 443 L CA -0.493 54.380 54.840 0.055 0.000 1.023 443 L CB -0.526 41.578 42.059 0.075 0.000 1.355 443 L HN 0.176 nan 8.230 nan 0.000 0.545 444 Y N -1.083 119.209 120.300 -0.013 0.000 4.409 444 Y HA -0.283 4.236 4.550 -0.052 0.000 0.228 444 Y C 0.830 176.689 175.900 -0.068 0.000 1.108 444 Y CA 0.106 58.185 58.100 -0.034 0.000 1.955 444 Y CB -1.901 36.552 38.460 -0.012 0.000 1.615 444 Y HN 0.309 nan 8.280 nan 0.000 0.665 445 R N 1.052 121.554 120.500 0.003 0.000 2.357 445 R HA 0.570 4.879 4.340 -0.052 0.000 0.296 445 R C 0.070 176.144 176.300 -0.376 0.000 1.052 445 R CA -0.668 55.320 56.100 -0.187 0.000 0.988 445 R CB 0.805 30.943 30.300 -0.270 0.000 1.025 445 R HN 0.169 nan 8.270 nan 0.000 0.469 446 R N 2.501 122.782 120.500 -0.364 0.000 2.393 446 R HA 0.362 4.671 4.340 -0.052 0.000 0.310 446 R C -0.939 175.038 176.300 -0.538 0.000 0.968 446 R CA -0.417 55.471 56.100 -0.353 0.000 0.867 446 R CB 1.090 31.343 30.300 -0.078 0.000 1.124 446 R HN 0.380 nan 8.270 nan 0.000 0.450 447 F N 2.052 121.861 119.950 -0.234 0.000 2.520 447 F HA 0.427 4.923 4.527 -0.052 0.000 0.322 447 F C -0.442 175.150 175.800 -0.345 0.000 1.103 447 F CA -0.847 57.079 58.000 -0.123 0.000 0.926 447 F CB 1.255 40.201 39.000 -0.091 0.000 1.154 447 F HN 0.327 nan 8.300 nan 0.000 0.453 448 Y N 0.571 120.969 120.300 0.163 0.000 2.509 448 Y HA 0.734 5.253 4.550 -0.051 0.000 0.341 448 Y C 0.533 176.357 175.900 -0.126 0.000 1.038 448 Y CA -1.178 56.940 58.100 0.030 0.000 1.089 448 Y CB 2.058 40.644 38.460 0.209 0.000 1.241 448 Y HN 0.687 nan 8.280 nan 0.000 0.468 449 G N 1.110 109.668 108.800 -0.403 0.000 2.644 449 G HA2 0.592 4.521 3.960 -0.052 0.000 0.307 449 G HA3 0.592 4.521 3.960 -0.052 0.000 0.307 449 G C -1.697 172.983 174.900 -0.367 0.000 1.250 449 G CA -0.963 43.818 45.100 -0.531 0.000 0.996 449 G HN 0.397 nan 8.290 nan 0.000 0.489 450 K N 0.540 120.860 120.400 -0.133 0.000 2.545 450 K HA 0.562 4.851 4.320 -0.052 0.000 0.252 450 K C -0.713 175.939 176.600 0.088 0.000 0.948 450 K CA -0.476 55.710 56.287 -0.167 0.000 0.827 450 K CB 1.269 33.504 32.500 -0.442 0.000 1.128 450 K HN 0.712 nan 8.250 nan 0.000 0.429 451 K N 0.000 120.499 120.400 0.165 0.000 2.780 451 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 451 K CA 0.000 56.316 56.287 0.049 0.000 0.838 451 K CB 0.000 32.524 32.500 0.041 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543