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 1vfg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVGQIAKEMG LRAYIVGGVV RDILLGKEVW DVDFVVEGNA IELAKELARR DATA SEQUENCE HGVNVHPFPE FGTAHLKIGK LKLEFATARR ETXXXXXXXX XVEPASLKED DATA SEQUENCE LIRRDFTINA MAISVNLEDY GTLIDYFGGL RDLKDKVIRV LHPVSFIEDP DATA SEQUENCE VRILRALRFA GRLNFKLSRS TEKLLKQAVN LGLLKEAPRG RLINEIKLAL DATA SEQUENCE REDRFLEILE LYRKYRVLEE IIEGFQWNEK VLQKLYALRK VVDWHALEFS DATA SEQUENCE EERIDYGWLY LLILISNLDY ERGKHFLEEM SAPSWVRETY KFMKFKLGSL DATA SEQUENCE KEELKKAKEN YEVYRLLKPL HTSVLLLLML EEELKEKIKL YLEKLRKVKL DATA SEQUENCE PXXXXXXXXX XXXXXXXXXX XXXXLKREIM NKIKLAAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 V N 1.208 121.173 119.914 0.085 0.000 2.358 2 V HA -0.055 4.065 4.120 -0.001 0.000 0.246 2 V C 2.582 178.672 176.094 -0.008 0.000 1.047 2 V CA 2.789 65.106 62.300 0.029 0.000 1.035 2 V CB -1.020 30.800 31.823 -0.005 0.000 0.658 2 V HN 0.760 nan 8.190 nan 0.000 0.452 3 G N -1.117 107.702 108.800 0.032 0.000 2.469 3 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.220 3 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.220 3 G C 1.559 176.452 174.900 -0.012 0.000 1.136 3 G CA 0.805 45.923 45.100 0.031 0.000 0.759 3 G HN 0.412 nan 8.290 nan 0.000 0.562 4 Q N 0.335 120.126 119.800 -0.016 0.000 1.965 4 Q HA -0.024 4.316 4.340 -0.001 0.000 0.200 4 Q C 2.863 178.845 176.000 -0.030 0.000 0.981 4 Q CA 1.041 56.828 55.803 -0.026 0.000 0.834 4 Q CB -0.457 28.267 28.738 -0.023 0.000 0.900 4 Q HN 0.581 nan 8.270 nan 0.000 0.426 5 I N 0.803 121.356 120.570 -0.028 0.000 2.087 5 I HA -0.362 3.807 4.170 -0.001 0.000 0.240 5 I C 2.411 178.498 176.117 -0.051 0.000 1.054 5 I CA 1.448 62.723 61.300 -0.041 0.000 1.311 5 I CB -0.749 37.220 38.000 -0.052 0.000 1.024 5 I HN 0.126 nan 8.210 nan 0.000 0.402 6 A N 0.805 123.589 122.820 -0.059 0.000 1.958 6 A HA -0.255 4.065 4.320 -0.001 0.000 0.221 6 A C 2.284 179.836 177.584 -0.053 0.000 1.178 6 A CA 1.921 53.918 52.037 -0.067 0.000 0.642 6 A CB -0.424 18.520 19.000 -0.093 0.000 0.816 6 A HN 0.303 nan 8.150 nan 0.000 0.453 7 K N -0.037 120.336 120.400 -0.046 0.000 2.007 7 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 7 K C 1.786 178.367 176.600 -0.032 0.000 1.047 7 K CA 1.405 57.669 56.287 -0.037 0.000 0.937 7 K CB -0.826 31.655 32.500 -0.032 0.000 0.718 7 K HN 0.705 nan 8.250 nan 0.000 0.438 8 E N 0.415 120.596 120.200 -0.032 0.000 2.108 8 E HA -0.174 4.176 4.350 -0.001 0.000 0.203 8 E C 0.806 177.390 176.600 -0.027 0.000 1.022 8 E CA 1.152 57.535 56.400 -0.028 0.000 0.823 8 E CB -0.097 29.585 29.700 -0.030 0.000 0.744 8 E HN 0.162 nan 8.360 nan 0.000 0.456 9 M N -0.255 119.326 119.600 -0.031 0.000 2.859 9 M HA 0.220 4.699 4.480 -0.001 0.000 0.297 9 M C 0.472 176.757 176.300 -0.025 0.000 1.268 9 M CA -0.394 54.889 55.300 -0.028 0.000 1.003 9 M CB -0.344 32.235 32.600 -0.034 0.000 1.308 9 M HN 0.061 nan 8.290 nan 0.000 0.502 10 G N 1.510 110.296 108.800 -0.024 0.000 2.410 10 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.286 10 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.286 10 G C -0.129 174.760 174.900 -0.018 0.000 0.884 10 G CA 0.448 45.537 45.100 -0.020 0.000 1.130 10 G HN 0.537 nan 8.290 nan 0.000 0.492 11 L N -0.980 120.225 121.223 -0.030 0.000 2.279 11 L HA 0.796 5.136 4.340 -0.001 0.000 0.262 11 L C 0.309 177.144 176.870 -0.058 0.000 1.019 11 L CA -1.395 53.429 54.840 -0.027 0.000 0.823 11 L CB 1.600 43.644 42.059 -0.026 0.000 1.358 11 L HN 0.205 nan 8.230 nan 0.000 0.432 12 R N 1.487 121.956 120.500 -0.052 0.000 2.476 12 R HA 0.711 5.051 4.340 -0.001 0.000 0.305 12 R C -1.296 174.881 176.300 -0.206 0.000 0.965 12 R CA -0.632 55.363 56.100 -0.175 0.000 0.867 12 R CB 1.923 32.175 30.300 -0.080 0.000 1.176 12 R HN 0.622 nan 8.270 nan 0.000 0.447 13 A N 2.881 125.440 122.820 -0.436 0.000 2.384 13 A HA 0.873 5.192 4.320 -0.001 0.000 0.312 13 A C -1.561 175.698 177.584 -0.542 0.000 1.113 13 A CA -0.604 51.264 52.037 -0.282 0.000 0.779 13 A CB 1.255 20.103 19.000 -0.253 0.000 1.307 13 A HN 0.616 nan 8.150 nan 0.000 0.436 14 Y N -0.547 119.708 120.300 -0.074 0.000 2.552 14 Y HA 0.485 5.035 4.550 -0.001 0.000 0.337 14 Y C 0.010 176.018 175.900 0.181 0.000 1.094 14 Y CA -1.134 56.963 58.100 -0.005 0.000 1.028 14 Y CB 1.060 39.514 38.460 -0.010 0.000 1.321 14 Y HN 0.859 nan 8.280 nan 0.000 0.456 15 I N 1.692 122.484 120.570 0.370 0.000 2.764 15 I HA 0.808 4.978 4.170 -0.001 0.000 0.294 15 I C -0.384 175.784 176.117 0.085 0.000 1.045 15 I CA -0.815 60.639 61.300 0.257 0.000 1.340 15 I CB 1.223 39.261 38.000 0.063 0.000 1.436 15 I HN 0.438 nan 8.210 nan 0.000 0.567 16 V N 2.238 122.135 119.914 -0.029 0.000 3.007 16 V HA 0.872 4.991 4.120 -0.001 0.000 0.311 16 V C 0.782 176.828 176.094 -0.080 0.000 1.120 16 V CA -0.034 62.239 62.300 -0.044 0.000 0.980 16 V CB 0.492 32.295 31.823 -0.033 0.000 1.033 16 V HN 1.415 nan 8.190 nan 0.000 0.429 17 G N 2.418 111.173 108.800 -0.075 0.000 2.693 17 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.354 17 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.354 17 G C 1.318 176.163 174.900 -0.092 0.000 1.207 17 G CA 2.049 47.098 45.100 -0.084 0.000 0.958 17 G HN 2.335 nan 8.290 nan 0.000 0.560 18 G N -0.420 108.325 108.800 -0.090 0.000 2.808 18 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.225 18 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.225 18 G C 1.950 176.807 174.900 -0.071 0.000 1.210 18 G CA 3.393 48.450 45.100 -0.072 0.000 0.777 18 G HN 1.716 nan 8.290 nan 0.000 0.640 19 V N 0.456 120.316 119.914 -0.090 0.000 2.407 19 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 19 V C 3.057 179.093 176.094 -0.096 0.000 1.055 19 V CA 2.408 64.645 62.300 -0.104 0.000 1.049 19 V CB -0.339 31.391 31.823 -0.156 0.000 0.662 19 V HN 0.252 nan 8.190 nan 0.000 0.455 20 V N 1.023 120.883 119.914 -0.091 0.000 2.407 20 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 20 V C 2.606 178.660 176.094 -0.066 0.000 1.055 20 V CA 2.525 64.779 62.300 -0.077 0.000 1.049 20 V CB -1.083 30.698 31.823 -0.070 0.000 0.662 20 V HN 0.656 nan 8.190 nan 0.000 0.455 21 R N 0.572 121.029 120.500 -0.070 0.000 2.113 21 R HA -0.240 4.100 4.340 -0.001 0.000 0.231 21 R C 2.109 178.378 176.300 -0.051 0.000 1.129 21 R CA 2.520 58.580 56.100 -0.066 0.000 0.915 21 R CB -0.693 29.547 30.300 -0.100 0.000 0.837 21 R HN 0.459 nan 8.270 nan 0.000 0.430 22 D N 0.502 120.872 120.400 -0.050 0.000 2.158 22 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 22 D C 2.009 178.283 176.300 -0.043 0.000 0.995 22 D CA 1.485 55.461 54.000 -0.039 0.000 0.846 22 D CB -0.228 40.551 40.800 -0.034 0.000 0.941 22 D HN 0.395 nan 8.370 nan 0.000 0.456 23 I N 0.499 121.035 120.570 -0.057 0.000 2.099 23 I HA -0.267 3.903 4.170 -0.001 0.000 0.239 23 I C 2.248 178.343 176.117 -0.036 0.000 1.066 23 I CA 0.603 61.869 61.300 -0.057 0.000 1.324 23 I CB -0.144 37.815 38.000 -0.067 0.000 1.037 23 I HN 0.036 nan 8.210 nan 0.000 0.401 24 L N 0.331 121.536 121.223 -0.028 0.000 2.043 24 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 24 L C 2.293 179.167 176.870 0.006 0.000 1.075 24 L CA 1.943 56.777 54.840 -0.010 0.000 0.752 24 L CB -1.292 40.766 42.059 -0.002 0.000 0.891 24 L HN 0.317 nan 8.230 nan 0.000 0.432 25 L N -0.109 121.118 121.223 0.007 0.000 2.711 25 L HA 0.067 4.407 4.340 -0.001 0.000 0.242 25 L C 1.034 177.910 176.870 0.011 0.000 1.153 25 L CA 0.271 55.125 54.840 0.023 0.000 0.898 25 L CB -0.987 41.080 42.059 0.014 0.000 1.044 25 L HN 0.499 nan 8.230 nan 0.000 0.437 26 G N 1.744 110.542 108.800 -0.004 0.000 2.370 26 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.293 26 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.293 26 G C 0.013 174.904 174.900 -0.015 0.000 0.992 26 G CA 0.389 45.483 45.100 -0.010 0.000 1.247 26 G HN 0.458 nan 8.290 nan 0.000 0.505 27 K N 0.452 120.834 120.400 -0.030 0.000 2.507 27 K HA 0.401 4.721 4.320 -0.001 0.000 0.252 27 K C 0.295 176.854 176.600 -0.069 0.000 0.943 27 K CA -0.855 55.413 56.287 -0.032 0.000 0.808 27 K CB 1.166 33.655 32.500 -0.019 0.000 1.142 27 K HN 0.351 nan 8.250 nan 0.000 0.426 28 E N 3.666 123.819 120.200 -0.080 0.000 2.415 28 E HA 0.112 4.462 4.350 -0.001 0.000 0.263 28 E C -0.877 175.609 176.600 -0.190 0.000 0.995 28 E CA -0.319 55.982 56.400 -0.165 0.000 0.915 28 E CB 0.666 30.287 29.700 -0.133 0.000 0.951 28 E HN 0.364 nan 8.360 nan 0.000 0.449 29 V N 2.003 121.727 119.914 -0.317 0.000 2.789 29 V HA 0.345 4.464 4.120 -0.001 0.000 0.311 29 V C -0.372 175.477 176.094 -0.409 0.000 1.073 29 V CA -0.979 61.176 62.300 -0.242 0.000 0.921 29 V CB 1.243 32.976 31.823 -0.150 0.000 1.009 29 V HN 0.892 nan 8.190 nan 0.000 0.426 30 W N 0.151 121.432 121.300 -0.032 0.000 3.127 30 W HA 0.366 5.025 4.660 -0.001 0.000 0.344 30 W C -0.162 176.328 176.519 -0.049 0.000 1.151 30 W CA -0.069 57.256 57.345 -0.033 0.000 1.765 30 W CB 0.649 30.099 29.460 -0.016 0.000 1.085 30 W HN 0.627 nan 8.180 nan 0.000 0.596 31 D N 0.346 120.791 120.400 0.075 0.000 2.349 31 D HA 0.333 4.973 4.640 -0.001 0.000 0.232 31 D C -0.632 175.604 176.300 -0.107 0.000 1.071 31 D CA -0.117 53.892 54.000 0.014 0.000 0.832 31 D CB 1.985 42.802 40.800 0.029 0.000 1.086 31 D HN -0.357 nan 8.370 nan 0.000 0.504 32 V N 2.569 122.362 119.914 -0.200 0.000 2.495 32 V HA 0.352 4.471 4.120 -0.001 0.000 0.298 32 V C -0.483 175.271 176.094 -0.566 0.000 1.031 32 V CA -0.800 61.257 62.300 -0.404 0.000 0.871 32 V CB 1.979 33.484 31.823 -0.530 0.000 0.988 32 V HN 0.461 nan 8.190 nan 0.000 0.432 33 D N 3.346 123.421 120.400 -0.541 0.000 2.192 33 D HA 0.637 5.277 4.640 -0.001 0.000 0.246 33 D C -0.790 175.176 176.300 -0.557 0.000 1.042 33 D CA 0.187 53.904 54.000 -0.472 0.000 0.847 33 D CB 1.483 42.145 40.800 -0.230 0.000 1.186 33 D HN 0.328 nan 8.370 nan 0.000 0.461 34 F N 0.682 120.425 119.950 -0.345 0.000 2.579 34 F HA 0.643 5.169 4.527 -0.001 0.000 0.324 34 F C -0.277 175.428 175.800 -0.158 0.000 1.058 34 F CA -1.147 56.651 58.000 -0.337 0.000 0.944 34 F CB 1.895 40.437 39.000 -0.763 0.000 1.245 34 F HN -0.078 nan 8.300 nan 0.000 0.477 35 V N 2.957 123.003 119.914 0.221 0.000 2.569 35 V HA 0.369 4.488 4.120 -0.001 0.000 0.301 35 V C -0.816 175.411 176.094 0.221 0.000 1.044 35 V CA -0.767 61.629 62.300 0.159 0.000 0.874 35 V CB 1.728 33.602 31.823 0.086 0.000 1.002 35 V HN 0.448 nan 8.190 nan 0.000 0.424 36 V N 3.706 123.730 119.914 0.185 0.000 2.427 36 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 36 V C 0.573 176.753 176.094 0.145 0.000 1.034 36 V CA -0.554 61.848 62.300 0.170 0.000 0.893 36 V CB 1.787 33.701 31.823 0.151 0.000 0.982 36 V HN 0.940 nan 8.190 nan 0.000 0.452 37 E N 3.192 123.492 120.200 0.166 0.000 2.452 37 E HA 0.461 4.810 4.350 -0.001 0.000 0.293 37 E C 0.653 177.299 176.600 0.077 0.000 1.535 37 E CA 0.092 56.568 56.400 0.127 0.000 1.816 37 E CB 0.341 30.146 29.700 0.176 0.000 1.494 37 E HN 0.931 nan 8.360 nan 0.000 0.464 38 G N 0.986 109.824 108.800 0.065 0.000 2.562 38 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.190 38 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.190 38 G C -1.308 173.617 174.900 0.042 0.000 1.196 38 G CA -0.787 44.338 45.100 0.041 0.000 0.986 38 G HN 0.199 nan 8.290 nan 0.000 0.512 39 N N 1.299 120.015 118.700 0.026 0.000 2.500 39 N HA 0.401 5.141 4.740 -0.001 0.000 0.236 39 N C 1.320 176.840 175.510 0.017 0.000 1.022 39 N CA 0.425 53.489 53.050 0.025 0.000 0.935 39 N CB 1.518 40.012 38.487 0.012 0.000 1.147 39 N HN 0.635 nan 8.380 nan 0.000 0.512 40 A N 5.727 128.578 122.820 0.053 0.000 1.892 40 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 40 A C 2.139 179.702 177.584 -0.036 0.000 1.188 40 A CA 1.040 53.120 52.037 0.071 0.000 0.631 40 A CB -0.428 18.672 19.000 0.166 0.000 0.822 40 A HN 0.777 nan 8.150 nan 0.000 0.447 41 I N -0.418 120.144 120.570 -0.014 0.000 2.113 41 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 41 I C 2.474 178.527 176.117 -0.107 0.000 1.064 41 I CA 2.234 63.501 61.300 -0.054 0.000 1.320 41 I CB -1.513 36.482 38.000 -0.008 0.000 1.028 41 I HN 0.504 nan 8.210 nan 0.000 0.406 42 E N 0.486 120.638 120.200 -0.079 0.000 2.070 42 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 42 E C 2.156 178.664 176.600 -0.154 0.000 1.004 42 E CA 1.415 57.761 56.400 -0.089 0.000 0.805 42 E CB -0.159 29.506 29.700 -0.059 0.000 0.744 42 E HN 0.266 nan 8.360 nan 0.000 0.451 43 L N 0.880 121.982 121.223 -0.203 0.000 1.989 43 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 43 L C 2.180 178.725 176.870 -0.542 0.000 1.071 43 L CA 2.371 57.013 54.840 -0.330 0.000 0.749 43 L CB -1.061 40.795 42.059 -0.337 0.000 0.890 43 L HN 0.069 nan 8.230 nan 0.000 0.431 44 A N -0.645 121.758 122.820 -0.694 0.000 1.883 44 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 44 A C 2.423 179.802 177.584 -0.343 0.000 1.186 44 A CA 2.146 53.758 52.037 -0.708 0.000 0.624 44 A CB -0.663 18.058 19.000 -0.465 0.000 0.822 44 A HN 0.507 nan 8.150 nan 0.000 0.444 45 K N -0.785 119.480 120.400 -0.226 0.000 2.020 45 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 45 K C 2.186 178.720 176.600 -0.109 0.000 1.050 45 K CA 1.925 58.133 56.287 -0.131 0.000 0.929 45 K CB -0.134 32.312 32.500 -0.089 0.000 0.714 45 K HN 0.520 nan 8.250 nan 0.000 0.443 46 E N 0.922 121.049 120.200 -0.121 0.000 2.110 46 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 46 E C 1.764 178.327 176.600 -0.062 0.000 0.988 46 E CA 0.895 57.247 56.400 -0.081 0.000 0.804 46 E CB -0.326 29.324 29.700 -0.083 0.000 0.745 46 E HN 0.174 nan 8.360 nan 0.000 0.458 47 L N 0.688 121.839 121.223 -0.121 0.000 1.970 47 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 47 L C 2.291 179.184 176.870 0.038 0.000 1.071 47 L CA 2.643 57.448 54.840 -0.058 0.000 0.751 47 L CB -1.468 40.474 42.059 -0.196 0.000 0.889 47 L HN 0.197 nan 8.230 nan 0.000 0.432 48 A N -0.615 122.182 122.820 -0.039 0.000 1.902 48 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 48 A C 2.430 180.049 177.584 0.059 0.000 1.181 48 A CA 1.503 53.542 52.037 0.004 0.000 0.623 48 A CB -0.637 18.338 19.000 -0.042 0.000 0.818 48 A HN 0.454 nan 8.150 nan 0.000 0.443 49 R N -0.066 120.446 120.500 0.020 0.000 2.136 49 R HA -0.174 4.166 4.340 -0.001 0.000 0.242 49 R C 2.153 178.476 176.300 0.040 0.000 1.131 49 R CA 1.966 58.078 56.100 0.019 0.000 0.937 49 R CB -0.572 29.725 30.300 -0.004 0.000 0.863 49 R HN 0.518 nan 8.270 nan 0.000 0.435 50 R N -0.740 119.793 120.500 0.055 0.000 2.241 50 R HA -0.126 4.213 4.340 -0.001 0.000 0.224 50 R C 1.510 177.801 176.300 -0.016 0.000 1.101 50 R CA 1.174 57.289 56.100 0.025 0.000 0.995 50 R CB -0.294 30.026 30.300 0.033 0.000 0.870 50 R HN 0.482 nan 8.270 nan 0.000 0.463 51 H N -1.508 117.561 119.070 -0.002 0.000 2.705 51 H HA 0.196 4.751 4.556 -0.001 0.000 0.269 51 H C 0.897 176.229 175.328 0.008 0.000 0.998 51 H CA 0.576 56.629 56.048 0.009 0.000 1.193 51 H CB 0.905 30.679 29.762 0.020 0.000 1.485 51 H HN 0.374 nan 8.280 nan 0.000 0.521 52 G N 0.941 109.805 108.800 0.107 0.000 2.246 52 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.273 52 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.273 52 G C -0.328 174.613 174.900 0.069 0.000 1.055 52 G CA 0.504 45.642 45.100 0.064 0.000 0.851 52 G HN 0.255 nan 8.290 nan 0.000 0.500 53 V N 0.140 120.098 119.914 0.073 0.000 2.815 53 V HA 0.502 4.622 4.120 -0.001 0.000 0.314 53 V C 0.581 176.691 176.094 0.027 0.000 1.064 53 V CA -1.380 60.949 62.300 0.049 0.000 0.952 53 V CB 1.841 33.686 31.823 0.037 0.000 1.020 53 V HN 0.345 nan 8.190 nan 0.000 0.439 54 N N 1.050 119.772 118.700 0.037 0.000 2.399 54 N HA 0.456 5.196 4.740 -0.001 0.000 0.250 54 N C -0.740 174.757 175.510 -0.020 0.000 1.272 54 N CA 0.003 53.087 53.050 0.057 0.000 0.928 54 N CB 1.453 40.026 38.487 0.144 0.000 1.158 54 N HN 0.423 nan 8.380 nan 0.000 0.463 55 V N 1.066 120.990 119.914 0.017 0.000 2.841 55 V HA 0.287 4.406 4.120 -0.001 0.000 0.310 55 V C -1.010 175.151 176.094 0.112 0.000 1.090 55 V CA -0.868 61.373 62.300 -0.098 0.000 0.930 55 V CB 1.994 33.773 31.823 -0.074 0.000 1.014 55 V HN 0.606 nan 8.190 nan 0.000 0.425 56 H N 3.083 122.098 119.070 -0.091 0.000 2.539 56 H HA 0.406 4.962 4.556 -0.001 0.000 0.247 56 H C -2.739 172.240 175.328 -0.583 0.000 1.363 56 H CA -2.764 53.170 56.048 -0.189 0.000 1.371 56 H CB 0.742 30.442 29.762 -0.104 0.000 1.438 56 H HN 0.428 nan 8.280 nan 0.000 0.523 57 P HA 0.156 nan 4.420 nan 0.000 0.279 57 P C -0.675 176.585 177.300 -0.066 0.000 1.239 57 P CA -0.427 62.546 63.100 -0.211 0.000 0.789 57 P CB 0.971 32.651 31.700 -0.033 0.000 0.933 58 F N 2.480 122.527 119.950 0.161 0.000 2.564 58 F HA 0.409 4.935 4.527 -0.001 0.000 0.361 58 F C -2.203 173.672 175.800 0.125 0.000 1.161 58 F CA -2.981 55.089 58.000 0.117 0.000 1.198 58 F CB 0.464 39.566 39.000 0.171 0.000 1.424 58 F HN 0.074 nan 8.300 nan 0.000 0.517 59 P HA 0.104 nan 4.420 nan 0.000 0.270 59 P C 0.416 177.812 177.300 0.160 0.000 1.227 59 P CA 0.773 63.971 63.100 0.164 0.000 0.788 59 P CB 0.692 32.455 31.700 0.105 0.000 0.926 60 E N -1.488 118.803 120.200 0.153 0.000 4.562 60 E HA -0.254 4.096 4.350 -0.001 0.000 0.293 60 E C 0.938 177.721 176.600 0.306 0.000 0.724 60 E CA 1.406 57.901 56.400 0.159 0.000 1.636 60 E CB -1.959 27.792 29.700 0.086 0.000 1.797 60 E HN 0.366 nan 8.360 nan 0.000 0.420 61 F N -0.601 119.418 119.950 0.115 0.000 2.374 61 F HA 0.349 4.875 4.527 -0.001 0.000 0.291 61 F C 1.853 177.725 175.800 0.120 0.000 1.084 61 F CA 1.722 59.800 58.000 0.131 0.000 1.413 61 F CB 0.176 39.302 39.000 0.211 0.000 1.099 61 F HN 0.206 nan 8.300 nan 0.000 0.534 62 G N 1.363 110.351 108.800 0.314 0.000 2.225 62 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.264 62 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.264 62 G C 0.234 175.243 174.900 0.182 0.000 1.060 62 G CA 0.550 45.762 45.100 0.187 0.000 0.833 62 G HN 0.436 nan 8.290 nan 0.000 0.498 63 T N -0.829 113.878 114.554 0.255 0.000 2.896 63 T HA 0.923 5.272 4.350 -0.001 0.000 0.297 63 T C -0.468 174.289 174.700 0.094 0.000 1.108 63 T CA 0.574 62.798 62.100 0.207 0.000 1.004 63 T CB 1.810 70.872 68.868 0.324 0.000 1.159 63 T HN 1.812 nan 8.240 nan 0.000 0.499 64 A N 2.272 125.078 122.820 -0.023 0.000 2.540 64 A HA 0.684 5.004 4.320 -0.001 0.000 0.297 64 A C -1.870 175.616 177.584 -0.163 0.000 1.056 64 A CA -0.627 51.321 52.037 -0.148 0.000 0.700 64 A CB 0.893 19.827 19.000 -0.111 0.000 1.280 64 A HN 0.884 nan 8.150 nan 0.000 0.398 65 H N 0.384 119.320 119.070 -0.225 0.000 2.569 65 H HA 0.815 5.370 4.556 -0.001 0.000 0.357 65 H C -0.221 174.932 175.328 -0.291 0.000 1.153 65 H CA -0.318 55.650 56.048 -0.133 0.000 1.193 65 H CB 1.768 31.499 29.762 -0.051 0.000 1.602 65 H HN 0.935 nan 8.280 nan 0.000 0.523 66 L N -0.888 120.307 121.223 -0.048 0.000 2.720 66 L HA 0.686 5.026 4.340 -0.001 0.000 0.261 66 L C -1.563 175.291 176.870 -0.027 0.000 1.046 66 L CA -1.073 53.689 54.840 -0.130 0.000 0.886 66 L CB 2.019 44.020 42.059 -0.097 0.000 1.493 66 L HN 0.432 nan 8.230 nan 0.000 0.407 67 K N 1.684 122.066 120.400 -0.030 0.000 2.427 67 K HA 0.685 5.005 4.320 -0.001 0.000 0.252 67 K C -2.118 174.485 176.600 0.005 0.000 0.931 67 K CA -0.379 55.916 56.287 0.013 0.000 0.793 67 K CB 1.995 34.512 32.500 0.028 0.000 1.211 67 K HN 0.729 nan 8.250 nan 0.000 0.426 68 I N 3.457 124.041 120.570 0.023 0.000 2.439 68 I HA 0.382 4.552 4.170 -0.001 0.000 0.283 68 I C 0.841 177.001 176.117 0.071 0.000 1.023 68 I CA 0.338 61.657 61.300 0.032 0.000 1.100 68 I CB 1.393 39.382 38.000 -0.017 0.000 1.238 68 I HN 1.021 nan 8.210 nan 0.000 0.445 69 G N 5.719 114.546 108.800 0.044 0.000 2.583 69 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.292 69 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.292 69 G C 0.631 175.481 174.900 -0.083 0.000 1.203 69 G CA 0.193 45.290 45.100 -0.005 0.000 0.987 69 G HN 0.502 nan 8.290 nan 0.000 0.554 70 K N 0.302 120.550 120.400 -0.253 0.000 2.417 70 K HA 0.458 4.777 4.320 -0.001 0.000 0.196 70 K C 0.666 177.206 176.600 -0.100 0.000 1.023 70 K CA -0.013 56.007 56.287 -0.445 0.000 1.122 70 K CB 0.016 31.861 32.500 -1.092 0.000 0.850 70 K HN 0.356 nan 8.250 nan 0.000 0.521 71 L N 1.826 123.179 121.223 0.216 0.000 2.283 71 L HA 0.170 4.509 4.340 -0.001 0.000 0.287 71 L C -0.131 176.845 176.870 0.176 0.000 1.073 71 L CA -0.090 54.983 54.840 0.389 0.000 0.822 71 L CB 0.557 42.822 42.059 0.342 0.000 1.186 71 L HN -0.088 nan 8.230 nan 0.000 0.436 72 K N 6.493 126.992 120.400 0.164 0.000 2.257 72 K HA 0.385 4.705 4.320 -0.001 0.000 0.270 72 K C -0.720 175.910 176.600 0.049 0.000 1.098 72 K CA -0.323 56.027 56.287 0.105 0.000 0.943 72 K CB 0.626 33.195 32.500 0.115 0.000 1.316 72 K HN 0.503 nan 8.250 nan 0.000 0.447 73 L N -0.259 120.981 121.223 0.029 0.000 2.317 73 L HA 0.588 4.928 4.340 -0.001 0.000 0.281 73 L C -0.513 176.314 176.870 -0.071 0.000 1.024 73 L CA -0.704 54.090 54.840 -0.076 0.000 0.810 73 L CB 1.578 43.621 42.059 -0.028 0.000 1.240 73 L HN 0.484 nan 8.230 nan 0.000 0.427 74 E N 2.584 122.627 120.200 -0.260 0.000 2.199 74 E HA 0.508 4.857 4.350 -0.001 0.000 0.265 74 E C -1.873 174.566 176.600 -0.268 0.000 0.882 74 E CA -0.697 55.493 56.400 -0.349 0.000 0.759 74 E CB 1.724 31.183 29.700 -0.401 0.000 1.148 74 E HN 0.587 nan 8.360 nan 0.000 0.412 75 F N 2.089 121.966 119.950 -0.121 0.000 2.443 75 F HA 0.663 5.190 4.527 -0.000 0.000 0.335 75 F C 0.220 176.011 175.800 -0.015 0.000 1.104 75 F CA -0.457 57.567 58.000 0.040 0.000 1.013 75 F CB 2.155 41.182 39.000 0.045 0.000 1.136 75 F HN 0.455 nan 8.300 nan 0.000 0.470 76 A N 1.425 124.344 122.820 0.166 0.000 2.455 76 A HA 0.588 4.907 4.320 -0.001 0.000 0.300 76 A C -0.505 177.143 177.584 0.106 0.000 1.040 76 A CA -0.773 51.325 52.037 0.102 0.000 0.697 76 A CB 1.338 20.357 19.000 0.032 0.000 1.265 76 A HN 0.645 nan 8.150 nan 0.000 0.407 77 T N 1.504 116.112 114.554 0.090 0.000 2.919 77 T HA 0.526 4.875 4.350 -0.001 0.000 0.302 77 T C 0.748 175.476 174.700 0.046 0.000 1.031 77 T CA 0.337 62.483 62.100 0.076 0.000 1.127 77 T CB 0.161 69.070 68.868 0.069 0.000 0.952 77 T HN 1.864 nan 8.240 nan 0.000 0.540 78 A N 4.634 127.479 122.820 0.041 0.000 2.536 78 A HA 0.556 4.875 4.320 -0.001 0.000 0.234 78 A C 0.779 178.362 177.584 -0.002 0.000 1.076 78 A CA 0.224 52.267 52.037 0.010 0.000 0.769 78 A CB 0.023 19.026 19.000 0.005 0.000 1.020 78 A HN 1.136 nan 8.150 nan 0.000 0.508 79 R N -0.542 119.944 120.500 -0.023 0.000 3.519 79 R HA 0.637 4.976 4.340 -0.001 0.000 0.259 79 R C -1.085 175.190 176.300 -0.043 0.000 0.988 79 R CA -0.993 55.091 56.100 -0.026 0.000 0.836 79 R CB 0.897 31.183 30.300 -0.024 0.000 1.632 79 R HN 0.456 nan 8.270 nan 0.000 0.406 80 R N 0.260 120.734 120.500 -0.044 0.000 2.647 80 R HA 0.147 4.487 4.340 -0.001 0.000 0.295 80 R C -0.607 175.659 176.300 -0.056 0.000 1.267 80 R CA -0.105 55.962 56.100 -0.056 0.000 1.386 80 R CB 0.906 31.174 30.300 -0.053 0.000 1.309 80 R HN 0.893 nan 8.270 nan 0.000 0.692 81 E N 0.316 120.479 120.200 -0.062 0.000 3.975 81 E HA -0.212 4.137 4.350 -0.001 0.000 0.342 81 E C -0.211 176.355 176.600 -0.057 0.000 0.677 81 E CA 1.470 57.832 56.400 -0.064 0.000 1.238 81 E CB -1.100 28.562 29.700 -0.063 0.000 1.665 81 E HN 0.503 nan 8.360 nan 0.000 0.429 93 E N -0.671 119.533 120.200 0.007 0.000 8.880 93 E HA -0.194 4.156 4.350 -0.001 0.000 0.183 93 E C -2.067 174.537 176.600 0.007 0.000 1.450 93 E CA 0.553 56.957 56.400 0.005 0.000 2.521 93 E CB -1.482 28.218 29.700 0.000 0.000 1.229 93 E HN 0.839 nan 8.360 nan 0.000 0.443 94 P HA -0.034 nan 4.420 nan 0.000 0.210 94 P C -0.646 176.658 177.300 0.007 0.000 1.189 94 P CA 1.928 65.035 63.100 0.011 0.000 0.920 94 P CB -0.009 31.698 31.700 0.012 0.000 0.782 95 A N -0.717 122.102 122.820 -0.003 0.000 2.425 95 A HA 0.124 4.443 4.320 -0.001 0.000 0.682 95 A C 0.551 178.126 177.584 -0.014 0.000 0.148 95 A CA -0.068 51.960 52.037 -0.015 0.000 0.059 95 A CB -1.916 17.074 19.000 -0.017 0.000 3.953 95 A HN 0.374 nan 8.150 nan 0.000 0.545 96 S N 2.321 118.004 115.700 -0.027 0.000 2.645 96 S HA 0.593 5.062 4.470 -0.001 0.000 0.266 96 S C 1.257 175.813 174.600 -0.074 0.000 1.258 96 S CA -0.026 58.156 58.200 -0.031 0.000 0.990 96 S CB 1.034 64.217 63.200 -0.028 0.000 0.967 96 S HN 1.980 nan 8.310 nan 0.000 0.556 97 L N 1.338 122.497 121.223 -0.107 0.000 2.012 97 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 97 L C 2.601 179.345 176.870 -0.210 0.000 1.073 97 L CA 2.100 56.820 54.840 -0.199 0.000 0.748 97 L CB -1.049 40.758 42.059 -0.420 0.000 0.891 97 L HN 0.973 nan 8.230 nan 0.000 0.431 98 K N -0.541 119.698 120.400 -0.267 0.000 2.074 98 K HA -0.257 4.062 4.320 -0.001 0.000 0.209 98 K C 2.009 178.458 176.600 -0.253 0.000 1.048 98 K CA 2.095 58.064 56.287 -0.530 0.000 0.926 98 K CB -0.176 31.947 32.500 -0.627 0.000 0.713 98 K HN 0.513 nan 8.250 nan 0.000 0.444 99 E N 0.192 120.294 120.200 -0.164 0.000 2.077 99 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 99 E C 1.853 178.394 176.600 -0.099 0.000 0.989 99 E CA 1.247 57.577 56.400 -0.116 0.000 0.800 99 E CB -0.069 29.578 29.700 -0.088 0.000 0.746 99 E HN 0.378 nan 8.360 nan 0.000 0.452 100 D N 0.358 120.701 120.400 -0.095 0.000 2.183 100 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 100 D C 1.825 178.085 176.300 -0.066 0.000 0.969 100 D CA 0.556 54.510 54.000 -0.077 0.000 0.842 100 D CB 0.226 40.984 40.800 -0.069 0.000 0.957 100 D HN 0.073 nan 8.370 nan 0.000 0.484 101 L N 0.640 121.822 121.223 -0.070 0.000 2.313 101 L HA 0.030 4.370 4.340 -0.001 0.000 0.214 101 L C 2.209 179.198 176.870 0.199 0.000 1.119 101 L CA 0.541 55.383 54.840 0.003 0.000 0.809 101 L CB -0.512 41.485 42.059 -0.104 0.000 0.933 101 L HN 0.065 nan 8.230 nan 0.000 0.449 102 I N -0.163 120.471 120.570 0.108 0.000 2.928 102 I HA -0.137 4.033 4.170 -0.001 0.000 0.266 102 I C 1.894 177.914 176.117 -0.160 0.000 1.234 102 I CA 0.678 61.930 61.300 -0.080 0.000 1.483 102 I CB -0.200 37.675 38.000 -0.209 0.000 1.097 102 I HN 0.230 nan 8.210 nan 0.000 0.455 103 R N 0.249 120.685 120.500 -0.106 0.000 2.568 103 R HA 0.276 4.616 4.340 -0.001 0.000 0.288 103 R C 0.200 176.433 176.300 -0.113 0.000 1.077 103 R CA -0.354 55.674 56.100 -0.120 0.000 1.102 103 R CB -0.301 29.936 30.300 -0.105 0.000 1.278 103 R HN 0.034 nan 8.270 nan 0.000 0.560 104 R N 0.878 121.315 120.500 -0.104 0.000 2.541 104 R HA 0.186 4.526 4.340 -0.001 0.000 0.254 104 R C 0.451 176.579 176.300 -0.286 0.000 1.130 104 R CA -0.799 55.213 56.100 -0.147 0.000 1.152 104 R CB 0.324 30.581 30.300 -0.072 0.000 1.222 104 R HN -0.029 nan 8.270 nan 0.000 0.579 105 D N 0.674 120.805 120.400 -0.449 0.000 1.922 105 D HA -0.075 4.565 4.640 -0.001 0.000 0.271 105 D C 0.289 175.955 176.300 -1.057 0.000 1.182 105 D CA 1.610 55.005 54.000 -1.008 0.000 1.033 105 D CB -0.130 39.938 40.800 -1.221 0.000 1.642 105 D HN 0.225 nan 8.370 nan 0.000 0.576 106 F N -1.450 118.437 119.950 -0.105 0.000 2.579 106 F HA 0.217 4.743 4.527 -0.001 0.000 0.324 106 F C 1.810 177.602 175.800 -0.014 0.000 1.058 106 F CA -0.725 57.233 58.000 -0.071 0.000 0.944 106 F CB 0.733 39.683 39.000 -0.083 0.000 1.245 106 F HN -0.018 nan 8.300 nan 0.000 0.477 107 T N -1.198 113.493 114.554 0.228 0.000 2.680 107 T HA -0.306 4.044 4.350 -0.001 0.000 0.268 107 T C 1.592 176.376 174.700 0.140 0.000 1.033 107 T CA 2.229 64.459 62.100 0.216 0.000 1.152 107 T CB -0.988 68.001 68.868 0.202 0.000 0.859 107 T HN 0.686 nan 8.240 nan 0.000 0.452 108 I N -1.084 119.560 120.570 0.124 0.000 3.001 108 I HA 0.130 4.300 4.170 -0.001 0.000 0.268 108 I C 1.385 177.486 176.117 -0.026 0.000 1.267 108 I CA 1.090 62.419 61.300 0.049 0.000 1.472 108 I CB -0.430 37.589 38.000 0.032 0.000 1.089 108 I HN 0.019 nan 8.210 nan 0.000 0.468 109 N N 1.306 119.993 118.700 -0.023 0.000 2.187 109 N HA 0.317 5.056 4.740 -0.001 0.000 0.212 109 N C 0.575 176.045 175.510 -0.065 0.000 1.152 109 N CA 0.532 53.522 53.050 -0.100 0.000 0.872 109 N CB 1.158 39.532 38.487 -0.189 0.000 1.025 109 N HN 0.465 nan 8.380 nan 0.000 0.514 110 A N 0.794 123.615 122.820 0.001 0.000 2.911 110 A HA 0.407 4.727 4.320 -0.001 0.000 0.304 110 A C 0.156 177.693 177.584 -0.077 0.000 1.144 110 A CA -0.435 51.620 52.037 0.031 0.000 0.988 110 A CB -0.495 18.672 19.000 0.279 0.000 1.141 110 A HN 0.165 nan 8.150 nan 0.000 0.552 111 M N -1.329 118.222 119.600 -0.081 0.000 2.662 111 M HA 0.916 5.396 4.480 -0.001 0.000 0.310 111 M C -0.449 175.797 176.300 -0.090 0.000 1.204 111 M CA -0.762 54.472 55.300 -0.110 0.000 0.891 111 M CB 2.127 34.672 32.600 -0.091 0.000 1.732 111 M HN 0.179 nan 8.290 nan 0.000 0.467 112 A N 1.986 124.748 122.820 -0.095 0.000 2.556 112 A HA 0.920 5.239 4.320 -0.001 0.000 0.294 112 A C -1.340 176.229 177.584 -0.025 0.000 1.091 112 A CA -0.825 51.180 52.037 -0.052 0.000 0.704 112 A CB 1.655 20.610 19.000 -0.076 0.000 1.300 112 A HN 0.901 nan 8.150 nan 0.000 0.406 113 I N 1.220 121.807 120.570 0.028 0.000 2.436 113 I HA 0.333 4.503 4.170 -0.001 0.000 0.289 113 I C 0.507 176.651 176.117 0.045 0.000 1.010 113 I CA -0.566 60.733 61.300 -0.002 0.000 1.098 113 I CB 2.075 40.039 38.000 -0.060 0.000 1.266 113 I HN 0.599 nan 8.210 nan 0.000 0.434 114 S N 4.974 120.681 115.700 0.012 0.000 2.531 114 S HA 0.202 4.672 4.470 -0.001 0.000 0.279 114 S C 0.582 174.975 174.600 -0.345 0.000 1.305 114 S CA -0.574 57.556 58.200 -0.117 0.000 1.058 114 S CB 0.742 63.881 63.200 -0.102 0.000 0.899 114 S HN 0.506 nan 8.310 nan 0.000 0.493 115 V N 2.128 121.829 119.914 -0.356 0.000 3.043 115 V HA 0.458 4.578 4.120 -0.001 0.000 0.357 115 V C -0.110 175.930 176.094 -0.091 0.000 1.372 115 V CA -0.814 61.289 62.300 -0.328 0.000 1.214 115 V CB -1.213 30.502 31.823 -0.180 0.000 1.224 115 V HN 0.698 nan 8.190 nan 0.000 0.507 116 N N 1.340 119.947 118.700 -0.154 0.000 2.419 116 N HA 0.546 5.285 4.740 -0.001 0.000 0.264 116 N C 1.081 176.646 175.510 0.092 0.000 1.031 116 N CA -0.516 52.488 53.050 -0.076 0.000 0.951 116 N CB 1.672 40.036 38.487 -0.205 0.000 1.101 116 N HN 0.212 nan 8.380 nan 0.000 0.488 117 L N 1.607 122.893 121.223 0.105 0.000 2.064 117 L HA -0.309 4.031 4.340 -0.001 0.000 0.216 117 L C 1.806 178.711 176.870 0.059 0.000 1.077 117 L CA 1.566 56.452 54.840 0.077 0.000 0.766 117 L CB -0.541 41.514 42.059 -0.008 0.000 0.890 117 L HN 0.682 nan 8.230 nan 0.000 0.435 118 E N 0.864 121.078 120.200 0.022 0.000 2.065 118 E HA -0.250 4.100 4.350 -0.001 0.000 0.201 118 E C 0.362 176.978 176.600 0.027 0.000 1.016 118 E CA 1.847 58.254 56.400 0.012 0.000 0.818 118 E CB -0.347 29.350 29.700 -0.006 0.000 0.749 118 E HN 0.777 nan 8.360 nan 0.000 0.453 119 D N -1.520 118.899 120.400 0.032 0.000 2.938 119 D HA 0.062 4.701 4.640 -0.001 0.000 0.369 119 D C -0.769 175.556 176.300 0.041 0.000 1.301 119 D CA -0.568 53.450 54.000 0.031 0.000 0.805 119 D CB -0.578 40.224 40.800 0.003 0.000 1.161 119 D HN 0.045 nan 8.370 nan 0.000 0.474 120 Y N 1.385 121.659 120.300 -0.043 0.000 2.702 120 Y HA 0.269 4.819 4.550 -0.001 0.000 0.336 120 Y C 1.940 177.824 175.900 -0.027 0.000 1.235 120 Y CA 2.312 60.387 58.100 -0.041 0.000 1.492 120 Y CB 0.719 39.156 38.460 -0.038 0.000 1.308 120 Y HN 0.483 nan 8.280 nan 0.000 0.589 121 G N 2.329 110.763 108.800 -0.611 0.000 2.347 121 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.247 121 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.247 121 G C 0.438 175.239 174.900 -0.164 0.000 1.037 121 G CA 0.352 45.267 45.100 -0.307 0.000 0.622 121 G HN 0.805 nan 8.290 nan 0.000 0.521 122 T N 2.072 116.557 114.554 -0.116 0.000 2.849 122 T HA 0.298 4.647 4.350 -0.001 0.000 0.289 122 T C 0.311 174.963 174.700 -0.080 0.000 1.010 122 T CA 0.515 62.570 62.100 -0.074 0.000 1.161 122 T CB 1.207 70.044 68.868 -0.050 0.000 0.989 122 T HN 0.687 nan 8.240 nan 0.000 0.523 123 L N 5.588 126.763 121.223 -0.080 0.000 2.305 123 L HA 0.512 4.852 4.340 -0.001 0.000 0.281 123 L C -0.524 176.268 176.870 -0.131 0.000 1.085 123 L CA -0.164 54.621 54.840 -0.091 0.000 0.813 123 L CB 0.322 42.331 42.059 -0.083 0.000 1.157 123 L HN 0.573 nan 8.230 nan 0.000 0.436 124 I N 4.967 125.441 120.570 -0.161 0.000 2.354 124 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 124 I C -1.077 174.809 176.117 -0.385 0.000 1.007 124 I CA -0.455 60.663 61.300 -0.304 0.000 1.167 124 I CB 1.432 39.254 38.000 -0.295 0.000 1.320 124 I HN 0.596 nan 8.210 nan 0.000 0.458 125 D N 5.791 125.911 120.400 -0.465 0.000 2.686 125 D HA 0.241 4.880 4.640 -0.001 0.000 0.249 125 D C -0.592 175.451 176.300 -0.429 0.000 1.260 125 D CA -0.459 53.310 54.000 -0.385 0.000 0.910 125 D CB 1.005 41.689 40.800 -0.193 0.000 1.323 125 D HN 0.325 nan 8.370 nan 0.000 0.561 126 Y N 2.252 122.270 120.300 -0.470 0.000 2.522 126 Y HA 0.298 4.848 4.550 -0.001 0.000 0.277 126 Y C 1.305 177.235 175.900 0.051 0.000 1.104 126 Y CA -0.108 57.834 58.100 -0.263 0.000 1.260 126 Y CB -0.153 38.123 38.460 -0.307 0.000 1.151 126 Y HN 0.362 nan 8.280 nan 0.000 0.539 127 F N -0.074 119.980 119.950 0.172 0.000 2.645 127 F HA 0.429 4.955 4.527 -0.001 0.000 0.300 127 F C 1.574 177.409 175.800 0.058 0.000 1.115 127 F CA -0.024 58.029 58.000 0.088 0.000 1.355 127 F CB -0.045 38.993 39.000 0.063 0.000 1.026 127 F HN 0.143 nan 8.300 nan 0.000 0.536 128 G N 1.382 110.268 108.800 0.144 0.000 2.249 128 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.273 128 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.273 128 G C 1.259 176.207 174.900 0.080 0.000 1.036 128 G CA 0.214 45.364 45.100 0.082 0.000 0.824 128 G HN 0.620 nan 8.290 nan 0.000 0.504 129 G N -0.019 108.825 108.800 0.074 0.000 2.442 129 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.219 129 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.219 129 G C 1.740 176.673 174.900 0.055 0.000 1.141 129 G CA 1.557 46.702 45.100 0.075 0.000 0.763 129 G HN 1.121 nan 8.290 nan 0.000 0.554 130 L N 0.357 121.592 121.223 0.020 0.000 2.042 130 L HA 0.033 4.372 4.340 -0.001 0.000 0.210 130 L C 2.794 179.682 176.870 0.031 0.000 1.076 130 L CA 1.872 56.722 54.840 0.017 0.000 0.749 130 L CB -0.479 41.574 42.059 -0.011 0.000 0.893 130 L HN 0.140 nan 8.230 nan 0.000 0.432 131 R N -0.312 120.206 120.500 0.029 0.000 2.062 131 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 131 R C 1.937 178.255 176.300 0.029 0.000 1.136 131 R CA 1.709 57.823 56.100 0.023 0.000 0.948 131 R CB -0.478 29.836 30.300 0.023 0.000 0.845 131 R HN 0.409 nan 8.270 nan 0.000 0.430 132 D N 0.433 120.867 120.400 0.056 0.000 2.182 132 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 132 D C 1.681 178.044 176.300 0.105 0.000 0.986 132 D CA 0.790 54.832 54.000 0.070 0.000 0.847 132 D CB -0.165 40.700 40.800 0.110 0.000 0.942 132 D HN 0.087 nan 8.370 nan 0.000 0.467 133 L N 0.960 122.270 121.223 0.145 0.000 2.156 133 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 133 L C 1.971 178.917 176.870 0.127 0.000 1.095 133 L CA 1.613 56.603 54.840 0.251 0.000 0.770 133 L CB -0.421 41.741 42.059 0.171 0.000 0.914 133 L HN -0.040 nan 8.230 nan 0.000 0.439 134 K N -1.407 119.015 120.400 0.037 0.000 2.076 134 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 134 K C 1.070 177.617 176.600 -0.087 0.000 1.051 134 K CA 1.582 57.863 56.287 -0.011 0.000 0.949 134 K CB -0.350 32.147 32.500 -0.005 0.000 0.726 134 K HN 0.251 nan 8.250 nan 0.000 0.443 135 D N 1.465 121.802 120.400 -0.106 0.000 2.349 135 D HA 0.016 4.656 4.640 -0.001 0.000 0.224 135 D C -0.644 175.467 176.300 -0.314 0.000 1.029 135 D CA 0.357 54.266 54.000 -0.152 0.000 0.879 135 D CB 0.189 40.936 40.800 -0.088 0.000 0.906 135 D HN 0.233 nan 8.370 nan 0.000 0.528 136 K N -0.218 119.831 120.400 -0.584 0.000 4.361 136 K HA -0.122 4.197 4.320 -0.001 0.000 0.294 136 K C -1.126 175.013 176.600 -0.769 0.000 0.970 136 K CA 0.068 55.462 56.287 -1.488 0.000 0.913 136 K CB -1.465 30.360 32.500 -1.125 0.000 1.583 136 K HN -0.050 nan 8.250 nan 0.000 0.438 137 V N 2.781 122.556 119.914 -0.232 0.000 2.733 137 V HA 0.365 4.485 4.120 -0.001 0.000 0.306 137 V C -0.126 176.102 176.094 0.223 0.000 1.084 137 V CA -0.978 61.357 62.300 0.057 0.000 0.905 137 V CB 1.955 33.784 31.823 0.010 0.000 1.010 137 V HN 0.283 nan 8.190 nan 0.000 0.424 138 I N 5.085 125.743 120.570 0.147 0.000 2.291 138 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 138 I C 0.286 176.408 176.117 0.007 0.000 1.064 138 I CA 0.135 61.431 61.300 -0.007 0.000 1.269 138 I CB 0.722 38.637 38.000 -0.143 0.000 1.418 138 I HN 0.727 nan 8.210 nan 0.000 0.485 139 R N 6.798 127.349 120.500 0.086 0.000 2.532 139 R HA 0.639 4.978 4.340 -0.001 0.000 0.297 139 R C -1.003 175.425 176.300 0.214 0.000 0.984 139 R CA -0.582 55.596 56.100 0.129 0.000 0.884 139 R CB 2.058 32.422 30.300 0.105 0.000 1.182 139 R HN 0.335 nan 8.270 nan 0.000 0.442 140 V N 2.640 122.651 119.914 0.162 0.000 3.185 140 V HA 0.203 4.322 4.120 -0.001 0.000 0.305 140 V C 1.282 177.371 176.094 -0.008 0.000 1.090 140 V CA -0.371 61.966 62.300 0.063 0.000 1.107 140 V CB 0.693 32.435 31.823 -0.135 0.000 1.061 140 V HN 0.892 nan 8.190 nan 0.000 0.480 141 L N 1.108 122.285 121.223 -0.076 0.000 2.179 141 L HA 0.180 4.520 4.340 -0.001 0.000 0.208 141 L C 1.090 177.940 176.870 -0.032 0.000 1.096 141 L CA 1.062 55.837 54.840 -0.108 0.000 0.779 141 L CB -0.462 41.470 42.059 -0.211 0.000 0.922 141 L HN 1.043 nan 8.230 nan 0.000 0.443 142 H N -4.083 114.893 119.070 -0.157 0.000 3.042 142 H HA 0.241 4.796 4.556 -0.001 0.000 0.346 142 H C -2.751 172.531 175.328 -0.076 0.000 1.294 142 H CA -1.657 54.320 56.048 -0.118 0.000 1.141 142 H CB 1.004 30.683 29.762 -0.139 0.000 1.872 142 H HN -0.337 nan 8.280 nan 0.000 0.541 143 P HA -0.184 nan 4.420 nan 0.000 0.217 143 P C 1.504 178.643 177.300 -0.268 0.000 1.158 143 P CA 2.048 65.059 63.100 -0.148 0.000 0.887 143 P CB 0.161 31.851 31.700 -0.016 0.000 0.792 144 V N -0.861 118.838 119.914 -0.359 0.000 3.510 144 V HA -0.094 4.026 4.120 -0.001 0.000 0.270 144 V C 2.411 178.275 176.094 -0.383 0.000 1.201 144 V CA 1.411 63.580 62.300 -0.217 0.000 1.166 144 V CB -1.411 30.489 31.823 0.129 0.000 0.825 144 V HN 0.217 nan 8.190 nan 0.000 0.484 145 S N 1.172 116.344 115.700 -0.881 0.000 2.380 145 S HA -0.285 4.184 4.470 -0.001 0.000 0.229 145 S C 1.786 176.184 174.600 -0.338 0.000 1.050 145 S CA 2.179 60.030 58.200 -0.582 0.000 1.100 145 S CB -0.445 62.371 63.200 -0.641 0.000 0.984 145 S HN 0.593 nan 8.310 nan 0.000 0.434 146 F N 0.870 120.746 119.950 -0.122 0.000 2.293 146 F HA 0.083 4.609 4.527 -0.001 0.000 0.300 146 F C 2.100 177.875 175.800 -0.042 0.000 1.086 146 F CA 0.870 58.837 58.000 -0.054 0.000 1.375 146 F CB -0.153 38.820 39.000 -0.045 0.000 1.045 146 F HN 0.252 nan 8.300 nan 0.000 0.516 147 I N -0.388 120.246 120.570 0.108 0.000 2.406 147 I HA -0.199 3.970 4.170 -0.001 0.000 0.249 147 I C 2.117 178.262 176.117 0.048 0.000 1.122 147 I CA 1.080 62.424 61.300 0.073 0.000 1.431 147 I CB -0.392 37.636 38.000 0.047 0.000 1.087 147 I HN 0.136 nan 8.210 nan 0.000 0.424 148 E N 0.092 120.307 120.200 0.025 0.000 2.077 148 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 148 E C 0.255 176.864 176.600 0.015 0.000 0.989 148 E CA 0.953 57.367 56.400 0.023 0.000 0.800 148 E CB 0.082 29.801 29.700 0.033 0.000 0.746 148 E HN 0.250 nan 8.360 nan 0.000 0.452 149 D N -1.071 119.336 120.400 0.012 0.000 2.328 149 D HA 0.092 4.732 4.640 -0.001 0.000 0.243 149 D C -2.200 174.150 176.300 0.084 0.000 1.324 149 D CA -1.800 52.215 54.000 0.025 0.000 0.966 149 D CB 1.299 42.091 40.800 -0.013 0.000 1.324 149 D HN -0.156 nan 8.370 nan 0.000 0.549 150 P HA -0.059 nan 4.420 nan 0.000 0.236 150 P C 1.279 178.667 177.300 0.146 0.000 1.172 150 P CA 0.206 63.400 63.100 0.156 0.000 0.759 150 P CB 0.652 32.404 31.700 0.088 0.000 0.843 151 V N 0.361 120.346 119.914 0.118 0.000 2.788 151 V HA -0.076 4.043 4.120 -0.001 0.000 0.251 151 V C 2.597 178.798 176.094 0.179 0.000 1.068 151 V CA 1.165 63.530 62.300 0.109 0.000 1.090 151 V CB -0.962 30.906 31.823 0.076 0.000 0.710 151 V HN 0.101 nan 8.190 nan 0.000 0.467 152 R N -0.069 120.560 120.500 0.214 0.000 2.211 152 R HA -0.141 4.199 4.340 -0.001 0.000 0.240 152 R C 2.077 178.736 176.300 0.597 0.000 1.144 152 R CA 1.336 57.621 56.100 0.309 0.000 0.992 152 R CB -0.467 29.857 30.300 0.040 0.000 0.869 152 R HN 0.472 nan 8.270 nan 0.000 0.462 153 I N 0.787 121.696 120.570 0.565 0.000 2.076 153 I HA -0.348 3.821 4.170 -0.001 0.000 0.237 153 I C 2.258 178.473 176.117 0.162 0.000 1.059 153 I CA 1.605 63.079 61.300 0.290 0.000 1.317 153 I CB -0.475 37.490 38.000 -0.058 0.000 1.037 153 I HN 0.166 nan 8.210 nan 0.000 0.398 154 L N 0.119 121.396 121.223 0.091 0.000 2.042 154 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 154 L C 2.840 179.816 176.870 0.177 0.000 1.076 154 L CA 1.448 56.327 54.840 0.066 0.000 0.749 154 L CB -0.683 41.398 42.059 0.037 0.000 0.893 154 L HN 0.235 nan 8.230 nan 0.000 0.432 155 R N -0.069 120.582 120.500 0.252 0.000 2.082 155 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 155 R C 2.485 178.999 176.300 0.356 0.000 1.136 155 R CA 1.479 57.788 56.100 0.348 0.000 0.935 155 R CB -0.636 30.004 30.300 0.568 0.000 0.842 155 R HN 0.370 nan 8.270 nan 0.000 0.430 156 A N 1.396 124.424 122.820 0.346 0.000 1.896 156 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 156 A C 2.044 179.646 177.584 0.030 0.000 1.206 156 A CA 1.633 53.672 52.037 0.003 0.000 0.647 156 A CB -0.636 18.481 19.000 0.196 0.000 0.828 156 A HN 0.127 nan 8.150 nan 0.000 0.455 157 L N -0.823 120.463 121.223 0.105 0.000 2.046 157 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 157 L C 2.461 179.397 176.870 0.111 0.000 1.077 157 L CA 2.105 57.035 54.840 0.149 0.000 0.747 157 L CB -1.550 40.700 42.059 0.319 0.000 0.896 157 L HN 0.532 nan 8.230 nan 0.000 0.432 158 R N -0.521 120.015 120.500 0.061 0.000 2.103 158 R HA -0.209 4.130 4.340 -0.001 0.000 0.234 158 R C 2.427 178.593 176.300 -0.224 0.000 1.132 158 R CA 1.902 57.923 56.100 -0.133 0.000 0.925 158 R CB -0.455 29.658 30.300 -0.312 0.000 0.842 158 R HN 0.184 nan 8.270 nan 0.000 0.430 159 F N 0.319 120.243 119.950 -0.044 0.000 2.134 159 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 159 F C 2.557 178.281 175.800 -0.126 0.000 1.097 159 F CA 1.045 58.969 58.000 -0.127 0.000 1.264 159 F CB -0.548 38.338 39.000 -0.191 0.000 1.001 159 F HN 0.227 nan 8.300 nan 0.000 0.479 160 A N 0.444 123.319 122.820 0.092 0.000 1.908 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 160 A C 2.514 180.161 177.584 0.106 0.000 1.181 160 A CA 2.007 54.116 52.037 0.119 0.000 0.627 160 A CB -1.585 17.473 19.000 0.096 0.000 0.818 160 A HN 0.418 nan 8.150 nan 0.000 0.445 161 G N -0.187 108.644 108.800 0.053 0.000 2.404 161 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.214 161 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.214 161 G C 1.706 176.612 174.900 0.011 0.000 1.189 161 G CA 0.989 46.103 45.100 0.024 0.000 0.789 161 G HN 0.700 nan 8.290 nan 0.000 0.533 162 R N 0.115 120.597 120.500 -0.029 0.000 2.148 162 R HA 0.179 4.518 4.340 -0.001 0.000 0.227 162 R C 1.765 178.062 176.300 -0.005 0.000 1.103 162 R CA 0.998 57.076 56.100 -0.036 0.000 0.983 162 R CB -0.325 29.917 30.300 -0.097 0.000 0.874 162 R HN 0.384 nan 8.270 nan 0.000 0.451 163 L N 0.260 121.477 121.223 -0.010 0.000 2.640 163 L HA 0.176 4.516 4.340 -0.001 0.000 0.230 163 L C 0.085 177.129 176.870 0.290 0.000 1.123 163 L CA -0.081 54.745 54.840 -0.024 0.000 0.900 163 L CB -0.176 41.520 42.059 -0.605 0.000 1.146 163 L HN 0.302 nan 8.230 nan 0.000 0.484 164 N N 0.019 118.862 118.700 0.238 0.000 2.754 164 N HA -0.230 4.510 4.740 -0.001 0.000 0.248 164 N C -0.674 175.059 175.510 0.372 0.000 1.093 164 N CA 0.350 53.544 53.050 0.240 0.000 0.699 164 N CB -1.168 37.427 38.487 0.179 0.000 1.016 164 N HN 0.051 nan 8.380 nan 0.000 0.552 165 F N 0.335 120.305 119.950 0.033 0.000 2.440 165 F HA 0.628 5.154 4.527 -0.001 0.000 0.328 165 F C 1.068 176.880 175.800 0.021 0.000 1.070 165 F CA -0.490 57.525 58.000 0.024 0.000 1.011 165 F CB 1.117 40.130 39.000 0.020 0.000 1.226 165 F HN -0.197 nan 8.300 nan 0.000 0.491 166 K N 1.549 122.028 120.400 0.131 0.000 2.267 166 K HA 0.523 4.843 4.320 -0.001 0.000 0.246 166 K C -0.891 175.755 176.600 0.077 0.000 0.954 166 K CA -0.748 55.594 56.287 0.091 0.000 0.824 166 K CB 2.127 34.654 32.500 0.045 0.000 1.167 166 K HN 0.497 nan 8.250 nan 0.000 0.431 167 L N 1.748 123.011 121.223 0.065 0.000 2.397 167 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 167 L C 1.099 177.995 176.870 0.044 0.000 1.148 167 L CA -0.260 54.604 54.840 0.041 0.000 0.825 167 L CB 0.822 42.886 42.059 0.009 0.000 1.117 167 L HN 0.707 nan 8.230 nan 0.000 0.456 168 S N 3.074 118.801 115.700 0.045 0.000 2.584 168 S HA 0.074 4.544 4.470 -0.001 0.000 0.270 168 S C 1.203 175.829 174.600 0.043 0.000 1.346 168 S CA -0.463 57.762 58.200 0.041 0.000 1.018 168 S CB 1.035 64.262 63.200 0.046 0.000 0.899 168 S HN 0.780 nan 8.310 nan 0.000 0.542 169 R N 1.332 121.854 120.500 0.036 0.000 2.112 169 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 169 R C 2.235 178.558 176.300 0.039 0.000 1.137 169 R CA 2.552 58.674 56.100 0.036 0.000 0.944 169 R CB -1.411 28.906 30.300 0.029 0.000 0.857 169 R HN 0.912 nan 8.270 nan 0.000 0.435 170 S N -0.079 115.644 115.700 0.039 0.000 2.348 170 S HA -0.129 4.341 4.470 -0.001 0.000 0.221 170 S C 2.089 176.725 174.600 0.060 0.000 1.033 170 S CA 1.851 60.076 58.200 0.042 0.000 1.010 170 S CB -0.974 62.248 63.200 0.037 0.000 0.891 170 S HN 0.448 nan 8.310 nan 0.000 0.442 171 T N 2.260 116.860 114.554 0.076 0.000 2.684 171 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 171 T C 1.823 176.579 174.700 0.093 0.000 1.036 171 T CA 1.726 63.907 62.100 0.134 0.000 1.148 171 T CB -0.536 68.410 68.868 0.130 0.000 0.863 171 T HN 0.698 nan 8.240 nan 0.000 0.436 172 E N 1.293 121.508 120.200 0.025 0.000 2.077 172 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 172 E C 2.318 178.897 176.600 -0.035 0.000 0.989 172 E CA 1.241 57.613 56.400 -0.046 0.000 0.800 172 E CB -0.143 29.581 29.700 0.039 0.000 0.746 172 E HN 0.499 nan 8.360 nan 0.000 0.452 173 K N 0.893 121.302 120.400 0.015 0.000 2.009 173 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 173 K C 2.258 178.857 176.600 -0.002 0.000 1.049 173 K CA 1.780 58.077 56.287 0.017 0.000 0.929 173 K CB -0.401 32.115 32.500 0.028 0.000 0.714 173 K HN 0.231 nan 8.250 nan 0.000 0.440 174 L N 1.274 122.511 121.223 0.023 0.000 1.994 174 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 174 L C 2.827 179.644 176.870 -0.088 0.000 1.071 174 L CA 1.138 56.005 54.840 0.045 0.000 0.745 174 L CB -0.759 41.405 42.059 0.175 0.000 0.892 174 L HN 0.267 nan 8.230 nan 0.000 0.431 175 L N 0.147 121.207 121.223 -0.271 0.000 2.021 175 L HA -0.313 4.027 4.340 -0.001 0.000 0.215 175 L C 2.799 179.392 176.870 -0.462 0.000 1.074 175 L CA 1.802 56.144 54.840 -0.830 0.000 0.760 175 L CB -0.254 41.291 42.059 -0.857 0.000 0.889 175 L HN 0.216 nan 8.230 nan 0.000 0.433 176 K N -0.716 119.542 120.400 -0.237 0.000 2.026 176 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 176 K C 2.103 178.659 176.600 -0.073 0.000 1.048 176 K CA 2.019 58.256 56.287 -0.083 0.000 0.929 176 K CB -0.247 32.270 32.500 0.028 0.000 0.713 176 K HN 0.574 nan 8.250 nan 0.000 0.439 177 Q N 0.310 120.072 119.800 -0.062 0.000 2.077 177 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 177 Q C 2.280 178.253 176.000 -0.044 0.000 0.989 177 Q CA 1.682 57.465 55.803 -0.033 0.000 0.853 177 Q CB -0.439 28.291 28.738 -0.012 0.000 0.907 177 Q HN 0.335 nan 8.270 nan 0.000 0.418 178 A N 1.103 123.874 122.820 -0.082 0.000 1.892 178 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 178 A C 2.494 180.036 177.584 -0.071 0.000 1.188 178 A CA 1.912 53.907 52.037 -0.071 0.000 0.631 178 A CB -0.903 18.027 19.000 -0.117 0.000 0.822 178 A HN 0.222 nan 8.150 nan 0.000 0.447 179 V N 1.888 121.739 119.914 -0.105 0.000 2.261 179 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 179 V C 2.132 178.212 176.094 -0.024 0.000 1.047 179 V CA 2.202 64.463 62.300 -0.064 0.000 1.015 179 V CB -1.383 30.407 31.823 -0.055 0.000 0.642 179 V HN 0.917 nan 8.190 nan 0.000 0.446 180 N N 0.508 119.199 118.700 -0.015 0.000 2.521 180 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 180 N C 1.109 176.619 175.510 0.000 0.000 1.146 180 N CA 0.532 53.582 53.050 0.000 0.000 0.893 180 N CB -0.165 38.327 38.487 0.007 0.000 0.975 180 N HN 0.426 nan 8.380 nan 0.000 0.451 181 L N -0.725 120.494 121.223 -0.005 0.000 2.607 181 L HA 0.442 4.782 4.340 -0.001 0.000 0.228 181 L C 1.374 178.247 176.870 0.004 0.000 1.123 181 L CA 0.616 55.457 54.840 0.001 0.000 0.890 181 L CB -0.759 41.301 42.059 0.002 0.000 1.103 181 L HN 0.414 nan 8.230 nan 0.000 0.468 182 G N -0.792 108.009 108.800 0.002 0.000 2.212 182 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.266 182 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.266 182 G C 1.032 175.935 174.900 0.005 0.000 0.978 182 G CA 0.679 45.782 45.100 0.005 0.000 0.632 182 G HN 0.347 nan 8.290 nan 0.000 0.537 183 L N 0.286 121.512 121.223 0.006 0.000 2.137 183 L HA -0.059 4.281 4.340 -0.001 0.000 0.213 183 L C 2.937 179.814 176.870 0.012 0.000 1.085 183 L CA 1.999 56.847 54.840 0.013 0.000 0.760 183 L CB -0.602 41.472 42.059 0.024 0.000 0.893 183 L HN 0.462 nan 8.230 nan 0.000 0.434 184 L N -0.689 120.533 121.223 -0.000 0.000 2.187 184 L HA -0.226 4.114 4.340 -0.001 0.000 0.213 184 L C 1.814 178.687 176.870 0.005 0.000 1.100 184 L CA 1.268 56.106 54.840 -0.004 0.000 0.765 184 L CB -0.281 41.764 42.059 -0.023 0.000 0.904 184 L HN 0.327 nan 8.230 nan 0.000 0.437 185 K N -0.748 119.656 120.400 0.008 0.000 2.469 185 K HA 0.039 4.359 4.320 -0.001 0.000 0.201 185 K C 0.833 177.440 176.600 0.013 0.000 1.028 185 K CA 0.029 56.323 56.287 0.011 0.000 1.170 185 K CB 0.470 32.976 32.500 0.010 0.000 0.874 185 K HN 0.162 nan 8.250 nan 0.000 0.507 186 E N 0.017 120.226 120.200 0.015 0.000 2.536 186 E HA 0.133 4.483 4.350 -0.001 0.000 0.220 186 E C -0.048 176.563 176.600 0.019 0.000 0.876 186 E CA 0.042 56.451 56.400 0.016 0.000 1.190 186 E CB 0.988 30.698 29.700 0.016 0.000 1.191 186 E HN 0.201 nan 8.360 nan 0.000 0.557 187 A N 2.503 125.335 122.820 0.021 0.000 2.351 187 A HA 0.387 4.707 4.320 -0.001 0.000 0.257 187 A C -2.242 175.355 177.584 0.022 0.000 1.087 187 A CA -1.013 51.039 52.037 0.024 0.000 0.798 187 A CB -0.245 18.773 19.000 0.030 0.000 1.033 187 A HN -0.173 nan 8.150 nan 0.000 0.488 188 P HA -0.006 nan 4.420 nan 0.000 0.252 188 P C 1.035 178.346 177.300 0.019 0.000 1.183 188 P CA 0.194 63.305 63.100 0.018 0.000 0.973 188 P CB 0.174 31.885 31.700 0.018 0.000 0.990 189 R N 3.992 124.503 120.500 0.019 0.000 2.190 189 R HA -0.286 4.054 4.340 -0.001 0.000 0.255 189 R C 2.064 178.372 176.300 0.014 0.000 1.143 189 R CA 2.594 58.707 56.100 0.021 0.000 0.965 189 R CB -1.355 28.956 30.300 0.019 0.000 0.889 189 R HN 0.482 nan 8.270 nan 0.000 0.448 190 G N 0.249 109.053 108.800 0.006 0.000 2.491 190 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.218 190 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.218 190 G C 1.408 176.313 174.900 0.007 0.000 1.180 190 G CA 1.266 46.365 45.100 -0.001 0.000 0.774 190 G HN 0.435 nan 8.290 nan 0.000 0.562 191 R N -0.111 120.398 120.500 0.015 0.000 2.082 191 R HA -0.001 4.339 4.340 -0.001 0.000 0.234 191 R C 2.722 179.037 176.300 0.025 0.000 1.136 191 R CA 1.359 57.472 56.100 0.021 0.000 0.935 191 R CB -0.701 29.614 30.300 0.025 0.000 0.842 191 R HN 0.324 nan 8.270 nan 0.000 0.430 192 L N 0.394 121.635 121.223 0.029 0.000 2.013 192 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 192 L C 2.560 179.454 176.870 0.039 0.000 1.073 192 L CA 0.985 55.846 54.840 0.034 0.000 0.753 192 L CB -0.558 41.520 42.059 0.033 0.000 0.890 192 L HN 0.241 nan 8.230 nan 0.000 0.432 193 I N 1.195 121.785 120.570 0.033 0.000 2.069 193 I HA -0.363 3.807 4.170 -0.001 0.000 0.237 193 I C 2.417 178.535 176.117 0.003 0.000 1.053 193 I CA 2.459 63.771 61.300 0.021 0.000 1.311 193 I CB -1.108 36.878 38.000 -0.023 0.000 1.030 193 I HN 0.520 nan 8.210 nan 0.000 0.398 194 N N 0.749 119.447 118.700 -0.004 0.000 2.149 194 N HA -0.290 4.449 4.740 -0.001 0.000 0.188 194 N C 1.765 177.266 175.510 -0.016 0.000 1.019 194 N CA 1.878 54.920 53.050 -0.012 0.000 0.857 194 N CB -0.375 38.110 38.487 -0.004 0.000 0.997 194 N HN 0.276 nan 8.380 nan 0.000 0.426 195 E N 1.012 121.216 120.200 0.007 0.000 2.058 195 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 195 E C 1.810 178.412 176.600 0.003 0.000 0.997 195 E CA 1.654 58.062 56.400 0.014 0.000 0.801 195 E CB -0.598 29.129 29.700 0.045 0.000 0.746 195 E HN 0.667 nan 8.360 nan 0.000 0.450 196 I N 0.475 121.063 120.570 0.030 0.000 2.208 196 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 196 I C 2.355 178.392 176.117 -0.134 0.000 1.097 196 I CA 1.659 62.985 61.300 0.043 0.000 1.363 196 I CB -0.360 37.711 38.000 0.118 0.000 1.051 196 I HN 0.091 nan 8.210 nan 0.000 0.413 197 K N 0.418 120.721 120.400 -0.161 0.000 2.103 197 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 197 K C 2.082 178.487 176.600 -0.325 0.000 1.048 197 K CA 1.076 57.182 56.287 -0.301 0.000 0.930 197 K CB -0.164 32.249 32.500 -0.145 0.000 0.716 197 K HN 0.205 nan 8.250 nan 0.000 0.444 198 L N 0.913 122.014 121.223 -0.202 0.000 1.994 198 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 198 L C 2.577 179.282 176.870 -0.275 0.000 1.071 198 L CA 1.985 56.710 54.840 -0.193 0.000 0.745 198 L CB -1.448 40.538 42.059 -0.121 0.000 0.892 198 L HN 0.210 nan 8.230 nan 0.000 0.431 199 A N -0.320 122.351 122.820 -0.250 0.000 1.902 199 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 199 A C 2.359 179.518 177.584 -0.709 0.000 1.181 199 A CA 1.698 53.576 52.037 -0.264 0.000 0.623 199 A CB -0.832 18.155 19.000 -0.022 0.000 0.818 199 A HN 0.447 nan 8.150 nan 0.000 0.443 200 L N -0.763 119.845 121.223 -1.025 0.000 2.129 200 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 200 L C 2.296 178.452 176.870 -1.189 0.000 1.087 200 L CA 1.434 55.230 54.840 -1.740 0.000 0.757 200 L CB -0.174 41.114 42.059 -1.284 0.000 0.896 200 L HN 0.273 nan 8.230 nan 0.000 0.434 201 R N 0.254 120.336 120.500 -0.698 0.000 2.236 201 R HA 0.062 4.401 4.340 -0.001 0.000 0.208 201 R C 0.392 176.501 176.300 -0.317 0.000 1.036 201 R CA 0.106 55.951 56.100 -0.425 0.000 1.001 201 R CB -0.677 29.462 30.300 -0.269 0.000 0.896 201 R HN 0.420 nan 8.270 nan 0.000 0.464 202 E N 1.887 121.889 120.200 -0.330 0.000 2.436 202 E HA -0.088 4.261 4.350 -0.001 0.000 0.262 202 E C 0.780 177.320 176.600 -0.100 0.000 1.063 202 E CA 0.348 56.644 56.400 -0.173 0.000 0.944 202 E CB 0.468 30.097 29.700 -0.118 0.000 0.950 202 E HN 0.257 nan 8.360 nan 0.000 0.444 203 D N 1.230 121.600 120.400 -0.050 0.000 2.305 203 D HA -0.083 4.556 4.640 -0.001 0.000 0.206 203 D C 0.931 177.240 176.300 0.015 0.000 0.974 203 D CA 0.320 54.316 54.000 -0.007 0.000 0.871 203 D CB 0.144 40.947 40.800 0.004 0.000 0.947 203 D HN 0.161 nan 8.370 nan 0.000 0.516 204 R N -0.515 119.987 120.500 0.004 0.000 2.609 204 R HA 0.165 4.505 4.340 -0.001 0.000 0.326 204 R C 0.860 177.151 176.300 -0.015 0.000 1.090 204 R CA -0.441 55.658 56.100 -0.001 0.000 1.072 204 R CB -0.369 29.930 30.300 -0.001 0.000 1.330 204 R HN -0.051 nan 8.270 nan 0.000 0.572 205 F N 0.758 120.578 119.950 -0.217 0.000 2.120 205 F HA -0.273 4.253 4.527 -0.001 0.000 0.300 205 F C 1.500 177.119 175.800 -0.300 0.000 1.095 205 F CA 1.515 59.332 58.000 -0.305 0.000 1.249 205 F CB -0.232 38.523 39.000 -0.410 0.000 0.995 205 F HN 0.162 nan 8.300 nan 0.000 0.480 206 L N 1.042 122.012 121.223 -0.422 0.000 1.989 206 L HA -0.212 4.128 4.340 -0.001 0.000 0.211 206 L C 2.149 178.813 176.870 -0.342 0.000 1.071 206 L CA 2.210 56.789 54.840 -0.434 0.000 0.749 206 L CB -1.222 40.733 42.059 -0.172 0.000 0.890 206 L HN 0.148 nan 8.230 nan 0.000 0.431 207 E N -0.473 119.605 120.200 -0.204 0.000 2.267 207 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 207 E C 2.217 178.728 176.600 -0.148 0.000 0.998 207 E CA 1.433 57.752 56.400 -0.135 0.000 0.830 207 E CB -0.295 29.370 29.700 -0.057 0.000 0.751 207 E HN 0.568 nan 8.360 nan 0.000 0.491 208 I N -0.210 120.230 120.570 -0.217 0.000 2.277 208 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 208 I C 1.707 177.554 176.117 -0.450 0.000 1.094 208 I CA 0.402 61.554 61.300 -0.246 0.000 1.393 208 I CB -0.021 37.834 38.000 -0.242 0.000 1.078 208 I HN 0.160 nan 8.210 nan 0.000 0.417 209 L N 0.726 121.573 121.223 -0.626 0.000 2.081 209 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 209 L C 2.481 179.241 176.870 -0.183 0.000 1.080 209 L CA 1.759 56.266 54.840 -0.554 0.000 0.754 209 L CB -1.091 40.636 42.059 -0.554 0.000 0.893 209 L HN 0.255 nan 8.230 nan 0.000 0.433 210 E N -0.356 119.724 120.200 -0.200 0.000 2.110 210 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 210 E C 2.223 178.767 176.600 -0.093 0.000 0.988 210 E CA 1.102 57.398 56.400 -0.173 0.000 0.804 210 E CB -0.054 29.561 29.700 -0.142 0.000 0.745 210 E HN 0.487 nan 8.360 nan 0.000 0.458 211 L N -0.358 120.879 121.223 0.024 0.000 2.156 211 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 211 L C 2.382 179.473 176.870 0.368 0.000 1.095 211 L CA 0.632 55.588 54.840 0.194 0.000 0.770 211 L CB -0.525 41.698 42.059 0.274 0.000 0.914 211 L HN 0.113 nan 8.230 nan 0.000 0.439 212 Y N 0.084 120.440 120.300 0.094 0.000 2.274 212 Y HA -0.160 4.390 4.550 -0.001 0.000 0.290 212 Y C 2.796 178.794 175.900 0.162 0.000 1.145 212 Y CA 0.783 58.979 58.100 0.159 0.000 1.203 212 Y CB -0.571 37.993 38.460 0.174 0.000 0.984 212 Y HN 0.105 nan 8.280 nan 0.000 0.533 213 R N 0.740 121.316 120.500 0.126 0.000 2.057 213 R HA -0.130 4.210 4.340 -0.001 0.000 0.229 213 R C 2.247 178.397 176.300 -0.251 0.000 1.136 213 R CA 1.243 57.155 56.100 -0.314 0.000 0.952 213 R CB -0.250 29.470 30.300 -0.968 0.000 0.848 213 R HN 0.215 nan 8.270 nan 0.000 0.430 214 K N -0.513 119.715 120.400 -0.286 0.000 2.286 214 K HA -0.178 4.142 4.320 -0.001 0.000 0.203 214 K C 0.453 176.636 176.600 -0.696 0.000 1.045 214 K CA 1.520 57.509 56.287 -0.498 0.000 0.935 214 K CB 0.070 32.215 32.500 -0.592 0.000 0.737 214 K HN 0.271 nan 8.250 nan 0.000 0.460 215 Y N -0.494 119.803 120.300 -0.006 0.000 2.682 215 Y HA 0.264 4.814 4.550 -0.001 0.000 0.251 215 Y C -0.345 175.560 175.900 0.008 0.000 1.172 215 Y CA -0.812 57.278 58.100 -0.016 0.000 1.186 215 Y CB 0.858 39.290 38.460 -0.047 0.000 1.216 215 Y HN -0.103 nan 8.280 nan 0.000 0.540 216 R N -0.831 119.747 120.500 0.130 0.000 3.322 216 R HA -0.176 4.163 4.340 -0.001 0.000 0.253 216 R C 0.653 177.051 176.300 0.163 0.000 0.987 216 R CA 0.604 56.817 56.100 0.188 0.000 0.666 216 R CB -2.663 27.714 30.300 0.129 0.000 1.072 216 R HN 0.327 nan 8.270 nan 0.000 0.447 217 V N -0.783 119.208 119.914 0.129 0.000 2.379 217 V HA -0.131 3.988 4.120 -0.001 0.000 0.243 217 V C 2.072 178.152 176.094 -0.023 0.000 1.035 217 V CA 1.572 63.860 62.300 -0.020 0.000 1.035 217 V CB -0.262 31.421 31.823 -0.235 0.000 0.673 217 V HN 0.340 nan 8.190 nan 0.000 0.457 218 L N 0.312 121.553 121.223 0.029 0.000 2.079 218 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 218 L C 2.297 179.163 176.870 -0.007 0.000 1.081 218 L CA 1.777 56.535 54.840 -0.136 0.000 0.752 218 L CB -0.933 40.873 42.059 -0.423 0.000 0.896 218 L HN 0.359 nan 8.230 nan 0.000 0.433 219 E N -0.593 119.800 120.200 0.322 0.000 2.396 219 E HA -0.169 4.180 4.350 -0.001 0.000 0.200 219 E C 1.731 178.428 176.600 0.162 0.000 1.023 219 E CA 0.814 57.442 56.400 0.381 0.000 0.857 219 E CB -0.040 29.846 29.700 0.309 0.000 0.775 219 E HN 0.499 nan 8.360 nan 0.000 0.525 220 E N -0.862 119.387 120.200 0.081 0.000 2.364 220 E HA 0.147 4.497 4.350 -0.001 0.000 0.203 220 E C 1.957 178.562 176.600 0.008 0.000 0.888 220 E CA 0.191 56.613 56.400 0.037 0.000 0.989 220 E CB 0.111 29.823 29.700 0.021 0.000 0.985 220 E HN 0.292 nan 8.360 nan 0.000 0.499 221 I N 1.061 121.616 120.570 -0.025 0.000 2.296 221 I HA 0.011 4.181 4.170 -0.001 0.000 0.242 221 I C 1.071 177.162 176.117 -0.044 0.000 1.087 221 I CA 0.570 61.853 61.300 -0.028 0.000 1.393 221 I CB 0.193 38.167 38.000 -0.044 0.000 1.093 221 I HN -0.125 nan 8.210 nan 0.000 0.421 222 I N 2.200 122.677 120.570 -0.154 0.000 2.312 222 I HA 0.009 4.179 4.170 -0.001 0.000 0.291 222 I C 1.345 177.439 176.117 -0.039 0.000 1.031 222 I CA -0.214 60.952 61.300 -0.223 0.000 1.293 222 I CB 1.254 38.926 38.000 -0.546 0.000 1.403 222 I HN 0.279 nan 8.210 nan 0.000 0.484 223 E N 5.869 126.072 120.200 0.006 0.000 2.002 223 E HA -0.211 4.139 4.350 -0.001 0.000 0.213 223 E C 1.662 178.315 176.600 0.089 0.000 1.024 223 E CA 1.514 57.938 56.400 0.041 0.000 0.876 223 E CB -0.462 29.241 29.700 0.004 0.000 0.799 223 E HN 0.702 nan 8.360 nan 0.000 0.497 224 G N 0.054 108.927 108.800 0.122 0.000 3.318 224 G HA2 0.075 4.035 3.960 -0.001 0.000 0.230 224 G HA3 0.075 4.035 3.960 -0.001 0.000 0.230 224 G C -0.506 174.456 174.900 0.105 0.000 1.317 224 G CA -0.390 44.784 45.100 0.123 0.000 1.197 224 G HN 0.226 nan 8.290 nan 0.000 0.514 225 F N 0.213 120.126 119.950 -0.063 0.000 2.370 225 F HA 0.623 5.150 4.527 -0.001 0.000 0.324 225 F C 0.053 175.801 175.800 -0.086 0.000 1.116 225 F CA -1.074 56.853 58.000 -0.121 0.000 1.123 225 F CB 1.411 40.296 39.000 -0.191 0.000 1.238 225 F HN 0.215 nan 8.300 nan 0.000 0.536 226 Q N 3.859 122.818 119.800 -1.401 0.000 2.593 226 Q HA 0.129 4.469 4.340 -0.001 0.000 0.242 226 Q C -2.186 173.155 176.000 -1.098 0.000 0.944 226 Q CA -0.622 54.612 55.803 -0.948 0.000 1.041 226 Q CB 0.501 29.019 28.738 -0.366 0.000 1.588 226 Q HN 0.772 nan 8.270 nan 0.000 0.464 227 W N 2.721 123.572 121.300 -0.749 0.000 2.216 227 W HA 0.403 5.063 4.660 -0.001 0.000 0.326 227 W C 0.421 176.827 176.519 -0.190 0.000 1.319 227 W CA 0.503 57.632 57.345 -0.361 0.000 1.213 227 W CB 0.711 30.108 29.460 -0.105 0.000 1.171 227 W HN 0.554 nan 8.180 nan 0.000 0.557 228 N N 1.097 119.882 118.700 0.141 0.000 2.260 228 N HA 0.137 4.877 4.740 -0.001 0.000 0.293 228 N C 0.451 176.059 175.510 0.163 0.000 1.058 228 N CA -0.481 52.627 53.050 0.097 0.000 0.824 228 N CB 1.451 39.948 38.487 0.017 0.000 1.551 228 N HN 0.322 nan 8.380 nan 0.000 0.475 229 E N 1.670 121.941 120.200 0.119 0.000 2.097 229 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 229 E C 0.864 177.528 176.600 0.108 0.000 1.000 229 E CA 1.654 58.120 56.400 0.111 0.000 0.804 229 E CB -0.002 29.730 29.700 0.053 0.000 0.740 229 E HN 0.606 nan 8.360 nan 0.000 0.454 230 K N 0.449 120.896 120.400 0.079 0.000 2.020 230 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 230 K C 2.210 178.868 176.600 0.098 0.000 1.050 230 K CA 1.668 57.995 56.287 0.067 0.000 0.929 230 K CB -0.554 31.973 32.500 0.045 0.000 0.714 230 K HN 0.001 nan 8.250 nan 0.000 0.443 231 V N 1.831 121.812 119.914 0.112 0.000 2.332 231 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 231 V C 2.287 178.509 176.094 0.213 0.000 1.055 231 V CA 1.516 63.893 62.300 0.127 0.000 1.038 231 V CB -0.447 31.430 31.823 0.091 0.000 0.651 231 V HN 0.246 nan 8.190 nan 0.000 0.450 232 L N 0.529 121.943 121.223 0.318 0.000 1.944 232 L HA -0.289 4.050 4.340 -0.001 0.000 0.218 232 L C 2.754 179.882 176.870 0.430 0.000 1.075 232 L CA 2.608 57.707 54.840 0.431 0.000 0.767 232 L CB -0.559 41.739 42.059 0.398 0.000 0.890 232 L HN 0.567 nan 8.230 nan 0.000 0.434 233 Q N -1.117 118.855 119.800 0.286 0.000 2.364 233 Q HA -0.231 4.109 4.340 -0.001 0.000 0.209 233 Q C 1.897 178.011 176.000 0.191 0.000 0.977 233 Q CA 1.598 57.526 55.803 0.208 0.000 0.885 233 Q CB -0.447 28.299 28.738 0.013 0.000 0.941 233 Q HN 0.274 nan 8.270 nan 0.000 0.464 234 K N 0.576 121.069 120.400 0.154 0.000 2.217 234 K HA 0.073 4.392 4.320 -0.001 0.000 0.202 234 K C 1.499 178.136 176.600 0.061 0.000 1.051 234 K CA 0.755 57.094 56.287 0.087 0.000 0.952 234 K CB -0.037 32.506 32.500 0.072 0.000 0.736 234 K HN 0.316 nan 8.250 nan 0.000 0.453 235 L N -0.905 120.382 121.223 0.107 0.000 2.007 235 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 235 L C 1.907 178.751 176.870 -0.044 0.000 1.073 235 L CA 1.258 56.082 54.840 -0.026 0.000 0.744 235 L CB -0.659 41.407 42.059 0.011 0.000 0.898 235 L HN 0.146 nan 8.230 nan 0.000 0.435 236 Y N 0.338 120.628 120.300 -0.017 0.000 2.207 236 Y HA -0.265 4.284 4.550 -0.001 0.000 0.287 236 Y C 2.672 178.551 175.900 -0.035 0.000 1.156 236 Y CA 1.106 59.202 58.100 -0.007 0.000 1.182 236 Y CB -0.914 37.552 38.460 0.010 0.000 0.979 236 Y HN 0.164 nan 8.280 nan 0.000 0.521 237 A N 0.035 122.935 122.820 0.134 0.000 1.883 237 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 237 A C 2.181 179.756 177.584 -0.014 0.000 1.186 237 A CA 1.834 53.898 52.037 0.045 0.000 0.624 237 A CB -1.069 17.948 19.000 0.028 0.000 0.822 237 A HN 0.430 nan 8.150 nan 0.000 0.444 238 L N -0.226 120.939 121.223 -0.097 0.000 2.201 238 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 238 L C 2.263 179.023 176.870 -0.184 0.000 1.105 238 L CA 2.316 57.037 54.840 -0.197 0.000 0.775 238 L CB -0.787 41.028 42.059 -0.406 0.000 0.913 238 L HN 0.438 nan 8.230 nan 0.000 0.440 239 R N -0.025 120.402 120.500 -0.122 0.000 2.083 239 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 239 R C 2.231 178.578 176.300 0.078 0.000 1.137 239 R CA 1.606 57.728 56.100 0.036 0.000 0.951 239 R CB -0.248 30.112 30.300 0.101 0.000 0.851 239 R HN 0.240 nan 8.270 nan 0.000 0.434 240 K N -0.005 120.437 120.400 0.071 0.000 2.032 240 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 240 K C 2.078 178.753 176.600 0.124 0.000 1.048 240 K CA 1.687 58.027 56.287 0.089 0.000 0.927 240 K CB -0.595 31.934 32.500 0.048 0.000 0.712 240 K HN 0.127 nan 8.250 nan 0.000 0.441 241 V N 1.253 121.218 119.914 0.085 0.000 2.214 241 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 241 V C 2.542 178.764 176.094 0.213 0.000 1.047 241 V CA 1.639 64.040 62.300 0.169 0.000 0.998 241 V CB -0.573 31.296 31.823 0.076 0.000 0.633 241 V HN 0.020 nan 8.190 nan 0.000 0.446 242 V N 0.641 120.534 119.914 -0.035 0.000 2.311 242 V HA -0.376 3.743 4.120 -0.001 0.000 0.256 242 V C 2.261 178.399 176.094 0.075 0.000 1.077 242 V CA 2.506 64.631 62.300 -0.292 0.000 1.067 242 V CB -0.799 30.848 31.823 -0.293 0.000 0.659 242 V HN 0.673 nan 8.190 nan 0.000 0.451 243 D N -1.529 118.987 120.400 0.192 0.000 2.081 243 D HA -0.232 4.407 4.640 -0.001 0.000 0.194 243 D C 1.597 178.069 176.300 0.288 0.000 0.986 243 D CA 1.831 55.979 54.000 0.247 0.000 0.837 243 D CB -0.657 40.273 40.800 0.217 0.000 0.985 243 D HN 0.683 nan 8.370 nan 0.000 0.448 244 W N 1.924 123.296 121.300 0.120 0.000 2.315 244 W HA -0.274 4.386 4.660 -0.001 0.000 0.323 244 W C 2.460 179.080 176.519 0.168 0.000 1.233 244 W CA 2.279 59.691 57.345 0.113 0.000 1.267 244 W CB -0.747 28.756 29.460 0.071 0.000 1.160 244 W HN 0.118 nan 8.180 nan 0.000 0.474 245 H N 0.880 119.918 119.070 -0.053 0.000 2.292 245 H HA -0.274 4.281 4.556 -0.001 0.000 0.292 245 H C 2.059 177.276 175.328 -0.186 0.000 1.100 245 H CA 2.915 58.706 56.048 -0.429 0.000 1.238 245 H CB -1.033 28.745 29.762 0.026 0.000 1.355 245 H HN 0.270 nan 8.280 nan 0.000 0.484 246 A N 1.192 124.251 122.820 0.398 0.000 1.958 246 A HA -0.164 4.156 4.320 -0.001 0.000 0.221 246 A C 3.093 180.750 177.584 0.121 0.000 1.178 246 A CA 1.710 53.963 52.037 0.360 0.000 0.642 246 A CB -0.978 18.251 19.000 0.382 0.000 0.816 246 A HN 0.480 nan 8.150 nan 0.000 0.453 247 L N -0.717 120.507 121.223 0.001 0.000 2.044 247 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 247 L C 2.753 179.537 176.870 -0.143 0.000 1.075 247 L CA 1.377 56.183 54.840 -0.057 0.000 0.747 247 L CB -0.475 41.559 42.059 -0.041 0.000 0.903 247 L HN 0.472 nan 8.230 nan 0.000 0.435 248 E N -0.158 119.824 120.200 -0.364 0.000 2.012 248 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 248 E C 1.544 178.041 176.600 -0.172 0.000 0.977 248 E CA 0.712 56.901 56.400 -0.352 0.000 0.832 248 E CB -0.968 28.320 29.700 -0.688 0.000 0.790 248 E HN 0.151 nan 8.360 nan 0.000 0.466 249 F N 2.669 122.291 119.950 -0.546 0.000 2.697 249 F HA 0.056 4.582 4.527 -0.001 0.000 0.298 249 F C 1.840 177.569 175.800 -0.118 0.000 1.308 249 F CA -0.547 57.209 58.000 -0.405 0.000 1.447 249 F CB -0.773 37.696 39.000 -0.885 0.000 1.082 249 F HN -0.112 nan 8.300 nan 0.000 0.517 250 S N -0.042 115.674 115.700 0.026 0.000 2.420 250 S HA -0.232 4.238 4.470 -0.001 0.000 0.237 250 S C 1.942 176.514 174.600 -0.046 0.000 1.023 250 S CA 1.547 59.761 58.200 0.024 0.000 0.991 250 S CB -0.041 63.160 63.200 0.001 0.000 0.792 250 S HN 0.564 nan 8.310 nan 0.000 0.488 251 E N 1.327 121.467 120.200 -0.100 0.000 2.068 251 E HA -0.153 4.196 4.350 -0.001 0.000 0.207 251 E C 1.029 177.508 176.600 -0.202 0.000 1.032 251 E CA 1.412 57.719 56.400 -0.156 0.000 0.839 251 E CB 0.013 29.591 29.700 -0.204 0.000 0.758 251 E HN 0.529 nan 8.360 nan 0.000 0.457 252 E N 0.323 120.336 120.200 -0.312 0.000 2.199 252 E HA 0.180 4.529 4.350 -0.001 0.000 0.265 252 E C -0.469 176.047 176.600 -0.140 0.000 0.882 252 E CA -0.557 55.679 56.400 -0.273 0.000 0.759 252 E CB 1.052 30.516 29.700 -0.392 0.000 1.148 252 E HN -0.079 nan 8.360 nan 0.000 0.412 253 R N 2.903 123.325 120.500 -0.130 0.000 3.310 253 R HA 0.706 5.045 4.340 -0.001 0.000 0.214 253 R C 0.121 176.304 176.300 -0.195 0.000 1.680 253 R CA -0.917 55.103 56.100 -0.133 0.000 0.927 253 R CB 0.288 30.447 30.300 -0.235 0.000 2.186 253 R HN 0.720 nan 8.270 nan 0.000 0.538 254 I N -0.580 119.821 120.570 -0.281 0.000 2.604 254 I HA -0.031 4.139 4.170 -0.001 0.000 0.306 254 I C -1.487 174.588 176.117 -0.070 0.000 1.912 254 I CA -0.480 60.687 61.300 -0.222 0.000 0.927 254 I CB 2.225 40.049 38.000 -0.293 0.000 1.473 254 I HN 0.392 nan 8.210 nan 0.000 0.634 255 D N 4.061 124.632 120.400 0.285 0.000 2.541 255 D HA 0.140 4.780 4.640 -0.001 0.000 0.231 255 D C 0.793 177.473 176.300 0.633 0.000 1.163 255 D CA 0.562 54.839 54.000 0.460 0.000 1.077 255 D CB -0.162 41.112 40.800 0.790 0.000 1.110 255 D HN 0.340 nan 8.370 nan 0.000 0.499 256 Y N 0.735 121.224 120.300 0.314 0.000 2.132 256 Y HA -0.332 4.218 4.550 -0.001 0.000 0.280 256 Y C 2.680 178.808 175.900 0.380 0.000 1.193 256 Y CA 0.382 58.693 58.100 0.351 0.000 1.157 256 Y CB -0.201 38.433 38.460 0.290 0.000 0.966 256 Y HN 0.419 nan 8.280 nan 0.000 0.511 257 G N 0.123 109.081 108.800 0.264 0.000 2.606 257 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.221 257 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.221 257 G C 1.034 175.996 174.900 0.104 0.000 1.152 257 G CA 1.425 46.486 45.100 -0.065 0.000 0.765 257 G HN 0.576 nan 8.290 nan 0.000 0.595 258 W N 0.346 121.725 121.300 0.130 0.000 2.374 258 W HA 0.109 4.768 4.660 -0.001 0.000 0.288 258 W C 2.447 179.055 176.519 0.148 0.000 1.218 258 W CA 0.011 57.379 57.345 0.038 0.000 1.245 258 W CB -0.542 28.780 29.460 -0.231 0.000 1.126 258 W HN 0.121 nan 8.180 nan 0.000 0.545 259 L N -1.032 120.492 121.223 0.501 0.000 2.012 259 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 259 L C 2.165 179.240 176.870 0.342 0.000 1.073 259 L CA 1.693 56.767 54.840 0.391 0.000 0.748 259 L CB -1.551 40.727 42.059 0.364 0.000 0.891 259 L HN -0.001 nan 8.230 nan 0.000 0.431 260 Y N -1.182 119.236 120.300 0.196 0.000 2.097 260 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 260 Y C 2.397 178.369 175.900 0.120 0.000 1.152 260 Y CA 1.112 59.296 58.100 0.140 0.000 1.136 260 Y CB -0.928 37.622 38.460 0.150 0.000 0.975 260 Y HN 0.013 nan 8.280 nan 0.000 0.498 261 L N -0.463 120.982 121.223 0.370 0.000 2.013 261 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 261 L C 2.314 179.274 176.870 0.150 0.000 1.073 261 L CA 1.523 56.501 54.840 0.230 0.000 0.753 261 L CB -0.996 41.219 42.059 0.260 0.000 0.890 261 L HN 0.211 nan 8.230 nan 0.000 0.432 262 L N -1.175 120.150 121.223 0.169 0.000 1.978 262 L HA -0.324 4.016 4.340 -0.001 0.000 0.218 262 L C 2.429 179.370 176.870 0.119 0.000 1.075 262 L CA 1.819 56.731 54.840 0.121 0.000 0.767 262 L CB -0.612 41.540 42.059 0.156 0.000 0.890 262 L HN 0.240 nan 8.230 nan 0.000 0.434 263 I N -0.507 120.135 120.570 0.119 0.000 2.194 263 I HA -0.354 3.815 4.170 -0.001 0.000 0.246 263 I C 2.426 178.580 176.117 0.061 0.000 1.093 263 I CA 1.514 62.866 61.300 0.087 0.000 1.355 263 I CB -0.342 37.693 38.000 0.057 0.000 1.046 263 I HN 0.245 nan 8.210 nan 0.000 0.413 264 L N 0.040 121.285 121.223 0.036 0.000 2.027 264 L HA -0.204 4.136 4.340 -0.001 0.000 0.206 264 L C 2.439 179.311 176.870 0.003 0.000 1.074 264 L CA 1.068 55.893 54.840 -0.026 0.000 0.745 264 L CB -0.541 41.440 42.059 -0.130 0.000 0.898 264 L HN 0.185 nan 8.230 nan 0.000 0.433 265 I N -0.223 120.346 120.570 -0.001 0.000 2.454 265 I HA -0.147 4.023 4.170 -0.001 0.000 0.254 265 I C 1.720 177.901 176.117 0.106 0.000 1.156 265 I CA 0.579 61.885 61.300 0.011 0.000 1.433 265 I CB -1.425 36.546 38.000 -0.049 0.000 1.082 265 I HN 0.348 nan 8.210 nan 0.000 0.432 266 S N 2.044 117.819 115.700 0.124 0.000 2.553 266 S HA -0.125 4.345 4.470 -0.001 0.000 0.271 266 S C 0.647 175.309 174.600 0.104 0.000 1.362 266 S CA 0.223 58.511 58.200 0.146 0.000 1.010 266 S CB -0.241 63.027 63.200 0.114 0.000 0.865 266 S HN 0.545 nan 8.310 nan 0.000 0.543 267 N N -0.782 117.974 118.700 0.092 0.000 2.756 267 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 267 N C -0.067 175.488 175.510 0.075 0.000 1.062 267 N CA 0.646 53.731 53.050 0.058 0.000 0.696 267 N CB -2.045 36.459 38.487 0.027 0.000 0.946 267 N HN 0.984 nan 8.380 nan 0.000 0.548 268 L N -1.515 119.779 121.223 0.119 0.000 2.552 268 L HA -0.067 4.272 4.340 -0.001 0.000 0.315 268 L C 1.181 178.116 176.870 0.108 0.000 1.301 268 L CA 1.119 56.051 54.840 0.153 0.000 0.840 268 L CB 0.636 42.806 42.059 0.185 0.000 1.067 268 L HN 0.349 nan 8.230 nan 0.000 0.558 269 D N 0.649 121.130 120.400 0.135 0.000 3.040 269 D HA -0.018 4.622 4.640 -0.001 0.000 0.221 269 D C 0.268 176.652 176.300 0.140 0.000 1.515 269 D CA 0.111 54.188 54.000 0.129 0.000 1.379 269 D CB -0.329 40.561 40.800 0.150 0.000 0.992 269 D HN 0.578 nan 8.370 nan 0.000 0.234 270 Y N 2.040 122.393 120.300 0.087 0.000 2.530 270 Y HA 0.195 4.745 4.550 -0.001 0.000 0.340 270 Y C -0.272 175.682 175.900 0.089 0.000 1.247 270 Y CA 0.096 58.243 58.100 0.078 0.000 1.727 270 Y CB -0.948 37.560 38.460 0.080 0.000 1.613 270 Y HN 0.178 nan 8.280 nan 0.000 0.464 271 E N 2.701 122.776 120.200 -0.209 0.000 2.273 271 E HA -0.365 3.984 4.350 -0.001 0.000 0.177 271 E C 0.244 176.874 176.600 0.049 0.000 1.511 271 E CA 0.788 57.117 56.400 -0.117 0.000 0.675 271 E CB -0.680 28.900 29.700 -0.200 0.000 1.094 271 E HN 0.714 nan 8.360 nan 0.000 0.348 272 R N -0.559 119.998 120.500 0.094 0.000 3.146 272 R HA -0.189 4.150 4.340 -0.001 0.000 0.250 272 R C 0.588 177.088 176.300 0.333 0.000 0.912 272 R CA 0.525 56.738 56.100 0.188 0.000 0.633 272 R CB -1.645 28.706 30.300 0.084 0.000 1.180 272 R HN 0.659 nan 8.270 nan 0.000 0.464 273 G N 1.948 110.939 108.800 0.319 0.000 2.471 273 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 273 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 273 G C 0.819 175.922 174.900 0.338 0.000 0.633 273 G CA 0.697 46.000 45.100 0.339 0.000 1.994 273 G HN 0.571 nan 8.290 nan 0.000 0.561 274 K N -0.735 119.899 120.400 0.390 0.000 2.296 274 K HA -0.062 4.257 4.320 -0.001 0.000 0.200 274 K C 1.891 178.610 176.600 0.197 0.000 1.048 274 K CA 0.284 56.765 56.287 0.324 0.000 0.966 274 K CB -0.002 32.720 32.500 0.369 0.000 0.754 274 K HN 0.554 nan 8.250 nan 0.000 0.466 275 H N -0.683 118.486 119.070 0.166 0.000 2.457 275 H HA -0.168 4.387 4.556 -0.001 0.000 0.297 275 H C 1.468 176.855 175.328 0.099 0.000 1.092 275 H CA 1.668 57.790 56.048 0.122 0.000 1.309 275 H CB -0.022 29.834 29.762 0.157 0.000 1.382 275 H HN 0.217 nan 8.280 nan 0.000 0.535 276 F N -0.118 119.853 119.950 0.036 0.000 2.149 276 F HA -0.039 4.487 4.527 -0.001 0.000 0.294 276 F C 1.576 177.327 175.800 -0.082 0.000 1.095 276 F CA 0.701 58.681 58.000 -0.033 0.000 1.276 276 F CB -0.433 38.555 39.000 -0.020 0.000 1.023 276 F HN 0.078 nan 8.300 nan 0.000 0.480 277 L N 0.632 121.721 121.223 -0.224 0.000 2.353 277 L HA -0.133 4.206 4.340 -0.001 0.000 0.220 277 L C 2.064 178.737 176.870 -0.328 0.000 1.133 277 L CA 1.403 56.044 54.840 -0.331 0.000 0.798 277 L CB -1.182 40.731 42.059 -0.243 0.000 0.922 277 L HN 0.213 nan 8.230 nan 0.000 0.445 278 E N -0.491 119.538 120.200 -0.285 0.000 2.051 278 E HA -0.166 4.184 4.350 -0.001 0.000 0.189 278 E C 2.074 178.486 176.600 -0.313 0.000 0.979 278 E CA 0.652 56.891 56.400 -0.268 0.000 0.803 278 E CB 0.054 29.580 29.700 -0.291 0.000 0.761 278 E HN 0.382 nan 8.360 nan 0.000 0.451 279 E N 0.274 120.243 120.200 -0.385 0.000 2.058 279 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 279 E C 0.384 176.790 176.600 -0.324 0.000 0.997 279 E CA 0.770 56.976 56.400 -0.323 0.000 0.801 279 E CB 0.094 29.619 29.700 -0.292 0.000 0.746 279 E HN 0.074 nan 8.360 nan 0.000 0.450 280 M N 1.269 120.566 119.600 -0.505 0.000 2.246 280 M HA -0.016 4.464 4.480 -0.001 0.000 0.350 280 M C -0.011 176.169 176.300 -0.201 0.000 1.406 280 M CA 0.333 55.426 55.300 -0.345 0.000 1.089 280 M CB 0.691 33.028 32.600 -0.438 0.000 1.782 280 M HN 0.015 nan 8.290 nan 0.000 0.457 281 S N 2.573 118.225 115.700 -0.081 0.000 3.844 281 S HA 0.305 4.775 4.470 -0.001 0.000 0.193 281 S C 0.579 175.041 174.600 -0.229 0.000 1.255 281 S CA -0.651 57.486 58.200 -0.106 0.000 1.028 281 S CB -0.968 62.213 63.200 -0.032 0.000 1.436 281 S HN 0.661 nan 8.310 nan 0.000 0.442 282 A N 2.791 125.373 122.820 -0.397 0.000 2.491 282 A HA 0.476 4.795 4.320 -0.001 0.000 0.261 282 A C -1.763 175.387 177.584 -0.723 0.000 1.101 282 A CA -1.237 50.305 52.037 -0.826 0.000 0.772 282 A CB -0.356 18.289 19.000 -0.593 0.000 1.043 282 A HN 0.443 nan 8.150 nan 0.000 0.501 283 P HA 0.066 nan 4.420 nan 0.000 0.272 283 P C 1.059 178.104 177.300 -0.425 0.000 1.248 283 P CA -0.055 62.711 63.100 -0.556 0.000 0.799 283 P CB 0.455 31.827 31.700 -0.548 0.000 0.997 284 S N -0.485 115.092 115.700 -0.204 0.000 2.351 284 S HA -0.190 4.280 4.470 -0.001 0.000 0.220 284 S C 1.565 176.051 174.600 -0.189 0.000 1.035 284 S CA 1.553 59.679 58.200 -0.124 0.000 1.031 284 S CB -1.300 61.911 63.200 0.019 0.000 0.928 284 S HN 0.747 nan 8.310 nan 0.000 0.433 285 W N 3.088 124.078 121.300 -0.516 0.000 2.331 285 W HA -0.143 4.517 4.660 -0.001 0.000 0.291 285 W C 1.470 177.739 176.519 -0.416 0.000 1.214 285 W CA 0.991 57.824 57.345 -0.853 0.000 1.228 285 W CB -0.770 27.807 29.460 -1.472 0.000 1.135 285 W HN 0.038 nan 8.180 nan 0.000 0.537 286 V N 1.606 120.920 119.914 -1.001 0.000 2.256 286 V HA -0.176 3.944 4.120 -0.001 0.000 0.240 286 V C 2.625 178.479 176.094 -0.401 0.000 1.036 286 V CA 2.117 63.852 62.300 -0.941 0.000 1.008 286 V CB -1.245 29.885 31.823 -1.156 0.000 0.648 286 V HN 0.133 nan 8.190 nan 0.000 0.453 287 R N -0.488 119.809 120.500 -0.338 0.000 2.261 287 R HA -0.221 4.118 4.340 -0.001 0.000 0.236 287 R C 2.159 178.443 176.300 -0.027 0.000 1.141 287 R CA 1.447 57.468 56.100 -0.132 0.000 1.001 287 R CB 0.005 30.218 30.300 -0.146 0.000 0.866 287 R HN 0.536 nan 8.270 nan 0.000 0.468 288 E N -0.952 119.199 120.200 -0.082 0.000 2.057 288 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 288 E C 1.446 178.072 176.600 0.043 0.000 0.959 288 E CA 1.554 57.943 56.400 -0.017 0.000 0.828 288 E CB -0.262 29.432 29.700 -0.011 0.000 0.800 288 E HN 0.023 nan 8.360 nan 0.000 0.460 289 T N 1.038 115.609 114.554 0.030 0.000 2.969 289 T HA -0.182 4.168 4.350 -0.001 0.000 0.271 289 T C 1.289 176.124 174.700 0.225 0.000 1.127 289 T CA 1.377 63.557 62.100 0.134 0.000 1.102 289 T CB -0.466 68.493 68.868 0.152 0.000 0.855 289 T HN 0.229 nan 8.240 nan 0.000 0.536 290 Y N 2.041 122.348 120.300 0.012 0.000 2.153 290 Y HA 0.050 4.600 4.550 -0.001 0.000 0.289 290 Y C 2.332 178.265 175.900 0.055 0.000 1.127 290 Y CA 1.106 59.227 58.100 0.034 0.000 1.131 290 Y CB -0.512 37.942 38.460 -0.010 0.000 0.995 290 Y HN 0.012 nan 8.280 nan 0.000 0.505 291 K N -0.445 119.871 120.400 -0.139 0.000 2.103 291 K HA -0.251 4.068 4.320 -0.001 0.000 0.207 291 K C 2.070 178.536 176.600 -0.224 0.000 1.048 291 K CA 1.763 57.854 56.287 -0.327 0.000 0.930 291 K CB -0.770 31.553 32.500 -0.294 0.000 0.716 291 K HN 0.354 nan 8.250 nan 0.000 0.444 292 F N 0.728 120.578 119.950 -0.166 0.000 2.494 292 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 292 F C 1.580 177.404 175.800 0.040 0.000 1.106 292 F CA 0.710 58.675 58.000 -0.058 0.000 1.452 292 F CB 0.092 39.097 39.000 0.008 0.000 1.085 292 F HN 0.062 nan 8.300 nan 0.000 0.569 293 M N 0.436 120.066 119.600 0.050 0.000 2.077 293 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 293 M C 2.359 178.631 176.300 -0.046 0.000 1.070 293 M CA 1.670 56.982 55.300 0.021 0.000 1.125 293 M CB -1.398 31.264 32.600 0.104 0.000 1.339 293 M HN 0.156 nan 8.290 nan 0.000 0.409 294 K N -0.236 120.176 120.400 0.020 0.000 2.063 294 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 294 K C 1.808 178.472 176.600 0.106 0.000 1.048 294 K CA 1.561 57.905 56.287 0.094 0.000 0.928 294 K CB -0.094 32.528 32.500 0.203 0.000 0.713 294 K HN 0.071 nan 8.250 nan 0.000 0.442 295 F N 0.707 120.513 119.950 -0.240 0.000 2.293 295 F HA 0.029 4.556 4.527 -0.001 0.000 0.297 295 F C 1.995 177.581 175.800 -0.357 0.000 1.089 295 F CA 0.851 58.706 58.000 -0.242 0.000 1.377 295 F CB 0.146 39.041 39.000 -0.174 0.000 1.051 295 F HN -0.054 nan 8.300 nan 0.000 0.511 296 K N -0.279 119.825 120.400 -0.493 0.000 2.491 296 K HA 0.240 4.560 4.320 -0.001 0.000 0.211 296 K C 1.891 178.263 176.600 -0.380 0.000 1.210 296 K CA 0.119 56.052 56.287 -0.590 0.000 1.003 296 K CB -0.168 31.673 32.500 -1.100 0.000 1.009 296 K HN 0.299 nan 8.250 nan 0.000 0.577 297 L N -0.289 120.748 121.223 -0.311 0.000 2.089 297 L HA -0.113 4.227 4.340 -0.001 0.000 0.213 297 L C 1.633 178.484 176.870 -0.033 0.000 1.079 297 L CA 2.329 57.127 54.840 -0.069 0.000 0.758 297 L CB -0.578 41.477 42.059 -0.008 0.000 0.891 297 L HN 0.105 nan 8.230 nan 0.000 0.433 298 G N -1.099 107.664 108.800 -0.061 0.000 2.447 298 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.211 298 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.211 298 G C 1.442 176.328 174.900 -0.023 0.000 1.184 298 G CA 0.569 45.649 45.100 -0.034 0.000 0.813 298 G HN 0.430 nan 8.290 nan 0.000 0.540 299 S N 0.482 116.158 115.700 -0.040 0.000 2.344 299 S HA -0.109 4.360 4.470 -0.001 0.000 0.217 299 S C 2.213 176.835 174.600 0.036 0.000 1.033 299 S CA 1.151 59.347 58.200 -0.008 0.000 1.017 299 S CB -0.476 62.718 63.200 -0.010 0.000 0.941 299 S HN 0.202 nan 8.310 nan 0.000 0.430 300 L N 2.155 123.412 121.223 0.056 0.000 1.991 300 L HA -0.242 4.098 4.340 -0.001 0.000 0.221 300 L C 1.943 178.883 176.870 0.116 0.000 1.079 300 L CA 1.943 56.866 54.840 0.139 0.000 0.778 300 L CB -0.897 41.292 42.059 0.217 0.000 0.893 300 L HN 0.228 nan 8.230 nan 0.000 0.437 301 K N -0.728 119.722 120.400 0.084 0.000 1.985 301 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 301 K C 1.933 178.563 176.600 0.050 0.000 1.047 301 K CA 1.816 58.144 56.287 0.069 0.000 0.932 301 K CB -0.380 32.151 32.500 0.052 0.000 0.716 301 K HN 0.457 nan 8.250 nan 0.000 0.439 302 E N 1.001 121.220 120.200 0.031 0.000 2.058 302 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 302 E C 1.920 178.531 176.600 0.018 0.000 0.997 302 E CA 1.397 57.808 56.400 0.018 0.000 0.801 302 E CB -0.049 29.653 29.700 0.003 0.000 0.746 302 E HN 0.269 nan 8.360 nan 0.000 0.450 303 E N 0.447 120.664 120.200 0.027 0.000 2.427 303 E HA -0.037 4.313 4.350 -0.001 0.000 0.196 303 E C 1.770 178.387 176.600 0.029 0.000 1.028 303 E CA 0.150 56.560 56.400 0.016 0.000 0.864 303 E CB 0.046 29.761 29.700 0.025 0.000 0.813 303 E HN 0.167 nan 8.360 nan 0.000 0.514 304 L N 0.381 121.643 121.223 0.066 0.000 2.240 304 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 304 L C 1.498 178.404 176.870 0.061 0.000 1.106 304 L CA 0.933 55.828 54.840 0.093 0.000 0.793 304 L CB -0.016 42.109 42.059 0.110 0.000 0.927 304 L HN 0.034 nan 8.230 nan 0.000 0.446 305 K N -0.028 120.394 120.400 0.037 0.000 2.520 305 K HA -0.184 4.135 4.320 -0.001 0.000 0.197 305 K C 1.372 177.980 176.600 0.015 0.000 1.043 305 K CA 0.943 57.244 56.287 0.024 0.000 0.944 305 K CB -0.099 32.410 32.500 0.014 0.000 0.770 305 K HN 0.239 nan 8.250 nan 0.000 0.480 306 K N 0.416 120.819 120.400 0.005 0.000 2.367 306 K HA 0.175 4.495 4.320 -0.001 0.000 0.194 306 K C 0.291 176.893 176.600 0.002 0.000 1.027 306 K CA -0.025 56.256 56.287 -0.009 0.000 1.075 306 K CB 0.827 33.302 32.500 -0.041 0.000 0.845 306 K HN 0.077 nan 8.250 nan 0.000 0.529 307 A N 1.577 124.417 122.820 0.032 0.000 2.440 307 A HA 0.103 4.423 4.320 -0.001 0.000 0.251 307 A C 0.936 178.555 177.584 0.057 0.000 1.089 307 A CA -0.068 52.007 52.037 0.063 0.000 0.779 307 A CB 0.549 19.624 19.000 0.125 0.000 1.022 307 A HN 0.222 nan 8.150 nan 0.000 0.492 308 K N 0.972 121.407 120.400 0.059 0.000 2.102 308 K HA 0.170 4.489 4.320 -0.001 0.000 0.206 308 K C 0.815 177.449 176.600 0.057 0.000 1.031 308 K CA 1.454 57.770 56.287 0.047 0.000 0.962 308 K CB 0.081 32.604 32.500 0.038 0.000 0.811 308 K HN 0.873 nan 8.250 nan 0.000 0.453 309 E N -1.991 118.253 120.200 0.072 0.000 2.264 309 E HA 0.157 4.507 4.350 -0.001 0.000 0.108 309 E C -0.207 176.451 176.600 0.097 0.000 1.714 309 E CA -0.318 56.124 56.400 0.070 0.000 1.019 309 E CB 0.031 29.757 29.700 0.042 0.000 1.852 309 E HN 0.099 nan 8.360 nan 0.000 0.663 310 N N -0.710 118.029 118.700 0.066 0.000 2.408 310 N HA -0.316 4.424 4.740 -0.001 0.000 0.218 310 N C 0.796 176.362 175.510 0.093 0.000 1.018 310 N CA 2.049 55.138 53.050 0.065 0.000 1.198 310 N CB -0.487 38.039 38.487 0.065 0.000 1.142 310 N HN 0.349 nan 8.380 nan 0.000 0.723 311 Y N 1.623 121.962 120.300 0.065 0.000 2.477 311 Y HA 0.023 4.573 4.550 -0.001 0.000 0.303 311 Y C 2.108 178.092 175.900 0.140 0.000 1.202 311 Y CA 0.639 58.803 58.100 0.106 0.000 1.282 311 Y CB 0.049 38.563 38.460 0.090 0.000 1.071 311 Y HN 0.162 nan 8.280 nan 0.000 0.510 312 E N -0.642 119.624 120.200 0.109 0.000 2.158 312 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 312 E C 1.745 178.369 176.600 0.039 0.000 0.982 312 E CA 1.270 57.740 56.400 0.117 0.000 0.823 312 E CB -0.242 29.504 29.700 0.077 0.000 0.766 312 E HN 0.325 nan 8.360 nan 0.000 0.468 313 V N 0.641 120.529 119.914 -0.043 0.000 2.490 313 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 313 V C 2.113 178.163 176.094 -0.074 0.000 1.061 313 V CA 1.629 63.892 62.300 -0.062 0.000 1.064 313 V CB -0.845 30.949 31.823 -0.049 0.000 0.670 313 V HN 0.274 nan 8.190 nan 0.000 0.461 314 Y N 0.636 120.670 120.300 -0.442 0.000 2.519 314 Y HA 0.070 4.620 4.550 -0.001 0.000 0.287 314 Y C 2.416 178.197 175.900 -0.198 0.000 1.128 314 Y CA 0.585 58.393 58.100 -0.487 0.000 1.282 314 Y CB 0.116 37.891 38.460 -1.141 0.000 1.027 314 Y HN 0.110 nan 8.280 nan 0.000 0.551 315 R N -0.501 119.971 120.500 -0.046 0.000 2.210 315 R HA 0.038 4.378 4.340 -0.001 0.000 0.203 315 R C 2.064 178.402 176.300 0.063 0.000 1.010 315 R CA 0.278 56.420 56.100 0.069 0.000 1.008 315 R CB -0.932 29.475 30.300 0.178 0.000 0.923 315 R HN 0.372 nan 8.270 nan 0.000 0.469 316 L N 1.356 122.639 121.223 0.100 0.000 2.450 316 L HA -0.034 4.306 4.340 -0.001 0.000 0.224 316 L C 1.600 178.491 176.870 0.034 0.000 1.149 316 L CA 0.754 55.706 54.840 0.186 0.000 0.816 316 L CB -0.063 42.084 42.059 0.147 0.000 0.932 316 L HN 0.109 nan 8.230 nan 0.000 0.449 317 L N -1.429 119.740 121.223 -0.089 0.000 2.313 317 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 317 L C 2.268 179.066 176.870 -0.119 0.000 1.119 317 L CA 0.266 55.018 54.840 -0.147 0.000 0.809 317 L CB -0.591 41.276 42.059 -0.319 0.000 0.933 317 L HN 0.109 nan 8.230 nan 0.000 0.449 318 K N 0.461 120.801 120.400 -0.101 0.000 2.228 318 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 318 K C -0.528 175.994 176.600 -0.131 0.000 1.051 318 K CA 0.549 56.743 56.287 -0.156 0.000 0.960 318 K CB -1.156 31.248 32.500 -0.160 0.000 0.743 318 K HN 0.197 nan 8.250 nan 0.000 0.458 319 P HA -0.041 nan 4.420 nan 0.000 0.236 319 P C 1.038 178.313 177.300 -0.041 0.000 1.172 319 P CA 0.474 63.558 63.100 -0.026 0.000 0.759 319 P CB -0.064 31.656 31.700 0.034 0.000 0.843 320 L N -1.674 119.507 121.223 -0.071 0.000 2.357 320 L HA -0.189 4.151 4.340 -0.001 0.000 0.220 320 L C 0.500 177.271 176.870 -0.165 0.000 1.123 320 L CA 1.505 56.281 54.840 -0.107 0.000 0.782 320 L CB -0.390 41.613 42.059 -0.094 0.000 0.910 320 L HN 0.259 nan 8.230 nan 0.000 0.442 321 H N -1.319 117.699 119.070 -0.087 0.000 3.059 321 H HA 0.110 4.665 4.556 -0.001 0.000 0.302 321 H C 0.993 176.259 175.328 -0.104 0.000 1.264 321 H CA -0.231 55.758 56.048 -0.098 0.000 1.615 321 H CB 0.784 30.553 29.762 0.011 0.000 1.795 321 H HN -0.033 nan 8.280 nan 0.000 0.556 322 T N 1.566 116.122 114.554 0.004 0.000 2.412 322 T HA -0.370 3.980 4.350 -0.001 0.000 0.228 322 T C 2.218 176.957 174.700 0.065 0.000 1.426 322 T CA 3.315 65.426 62.100 0.020 0.000 1.096 322 T CB -0.583 68.281 68.868 -0.006 0.000 0.834 322 T HN 0.754 nan 8.240 nan 0.000 0.439 323 S N 1.538 117.285 115.700 0.077 0.000 2.570 323 S HA -0.320 4.150 4.470 -0.001 0.000 0.328 323 S C 1.905 176.623 174.600 0.197 0.000 1.282 323 S CA 2.674 61.028 58.200 0.256 0.000 1.204 323 S CB -1.667 61.926 63.200 0.654 0.000 1.271 323 S HN 0.420 nan 8.310 nan 0.000 0.449 324 V N 3.133 123.140 119.914 0.154 0.000 2.278 324 V HA -0.222 3.897 4.120 -0.001 0.000 0.251 324 V C 2.530 178.687 176.094 0.105 0.000 1.062 324 V CA 2.304 64.676 62.300 0.120 0.000 1.038 324 V CB -1.087 30.697 31.823 -0.065 0.000 0.646 324 V HN 0.649 nan 8.190 nan 0.000 0.447 325 L N -0.845 120.412 121.223 0.057 0.000 2.261 325 L HA -0.175 4.165 4.340 -0.001 0.000 0.216 325 L C 2.087 179.000 176.870 0.072 0.000 1.114 325 L CA 1.362 56.216 54.840 0.022 0.000 0.777 325 L CB -0.091 41.950 42.059 -0.029 0.000 0.910 325 L HN 0.248 nan 8.230 nan 0.000 0.440 326 L N -0.727 120.564 121.223 0.112 0.000 2.298 326 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 326 L C 2.114 179.040 176.870 0.094 0.000 1.084 326 L CA 0.904 55.814 54.840 0.116 0.000 0.816 326 L CB -0.857 41.256 42.059 0.089 0.000 0.967 326 L HN 0.319 nan 8.230 nan 0.000 0.460 327 L N -0.567 120.725 121.223 0.116 0.000 2.610 327 L HA -0.041 4.299 4.340 -0.001 0.000 0.232 327 L C 2.029 178.961 176.870 0.102 0.000 1.149 327 L CA 0.263 55.170 54.840 0.112 0.000 0.872 327 L CB -0.280 41.874 42.059 0.159 0.000 0.992 327 L HN 0.236 nan 8.230 nan 0.000 0.447 328 L N -1.132 120.147 121.223 0.093 0.000 2.200 328 L HA 0.015 4.355 4.340 -0.001 0.000 0.200 328 L C 2.376 179.274 176.870 0.046 0.000 1.072 328 L CA 0.584 55.472 54.840 0.079 0.000 0.787 328 L CB -0.303 41.803 42.059 0.080 0.000 0.957 328 L HN 0.169 nan 8.230 nan 0.000 0.459 329 M N 0.104 119.724 119.600 0.033 0.000 2.426 329 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 329 M C 0.859 177.157 176.300 -0.004 0.000 1.068 329 M CA 1.062 56.361 55.300 -0.001 0.000 1.066 329 M CB -0.115 32.478 32.600 -0.011 0.000 1.399 329 M HN 0.137 nan 8.290 nan 0.000 0.449 330 L N 0.324 121.557 121.223 0.016 0.000 2.801 330 L HA 0.052 4.392 4.340 -0.001 0.000 0.250 330 L C -0.264 176.615 176.870 0.016 0.000 1.222 330 L CA 1.021 55.868 54.840 0.012 0.000 1.054 330 L CB -1.425 40.646 42.059 0.020 0.000 1.330 330 L HN 0.193 nan 8.230 nan 0.000 0.426 331 E N -0.716 119.490 120.200 0.010 0.000 3.079 331 E HA 0.107 4.457 4.350 -0.001 0.000 0.329 331 E C 0.890 177.490 176.600 -0.000 0.000 1.166 331 E CA -0.078 56.328 56.400 0.011 0.000 0.876 331 E CB 0.500 30.214 29.700 0.023 0.000 1.479 331 E HN -0.008 nan 8.360 nan 0.000 0.384 332 E N 1.208 121.400 120.200 -0.012 0.000 2.689 332 E HA -0.431 3.919 4.350 -0.001 0.000 0.247 332 E C 1.486 178.075 176.600 -0.019 0.000 1.031 332 E CA 2.365 58.751 56.400 -0.023 0.000 1.400 332 E CB -0.023 29.664 29.700 -0.022 0.000 1.296 332 E HN 0.736 nan 8.360 nan 0.000 0.475 333 E N 0.485 120.680 120.200 -0.009 0.000 2.110 333 E HA -0.247 4.103 4.350 -0.001 0.000 0.225 333 E C 1.858 178.458 176.600 0.001 0.000 1.063 333 E CA 2.503 58.902 56.400 -0.003 0.000 0.906 333 E CB -0.469 29.233 29.700 0.005 0.000 0.795 333 E HN 0.428 nan 8.360 nan 0.000 0.479 334 L N -0.689 120.539 121.223 0.010 0.000 2.968 334 L HA 0.332 4.672 4.340 -0.001 0.000 0.235 334 L C 1.622 178.494 176.870 0.005 0.000 1.323 334 L CA -0.258 54.594 54.840 0.019 0.000 1.159 334 L CB 0.217 42.299 42.059 0.040 0.000 1.523 334 L HN 0.034 nan 8.230 nan 0.000 0.468 335 K N 1.019 121.407 120.400 -0.021 0.000 2.054 335 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 335 K C 1.670 178.229 176.600 -0.068 0.000 1.031 335 K CA 1.001 57.255 56.287 -0.055 0.000 0.952 335 K CB 0.178 32.626 32.500 -0.086 0.000 0.775 335 K HN 0.323 nan 8.250 nan 0.000 0.447 336 E N 1.387 121.545 120.200 -0.070 0.000 2.219 336 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 336 E C 1.701 178.292 176.600 -0.014 0.000 0.998 336 E CA 1.461 57.823 56.400 -0.063 0.000 0.818 336 E CB 0.126 29.796 29.700 -0.051 0.000 0.741 336 E HN 0.202 nan 8.360 nan 0.000 0.477 337 K N 0.190 120.594 120.400 0.006 0.000 2.001 337 K HA -0.187 4.133 4.320 -0.001 0.000 0.214 337 K C 2.227 178.869 176.600 0.070 0.000 1.050 337 K CA 1.925 58.238 56.287 0.044 0.000 0.934 337 K CB -0.695 31.837 32.500 0.053 0.000 0.718 337 K HN 0.363 nan 8.250 nan 0.000 0.443 338 I N 0.902 121.499 120.570 0.044 0.000 2.394 338 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 338 I C 2.324 178.465 176.117 0.039 0.000 1.136 338 I CA 0.980 62.300 61.300 0.033 0.000 1.425 338 I CB -0.418 37.565 38.000 -0.028 0.000 1.079 338 I HN 0.107 nan 8.210 nan 0.000 0.425 339 K N 1.202 121.611 120.400 0.014 0.000 2.063 339 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 339 K C 2.198 178.849 176.600 0.086 0.000 1.048 339 K CA 1.344 57.652 56.287 0.036 0.000 0.928 339 K CB -0.111 32.339 32.500 -0.083 0.000 0.713 339 K HN 0.341 nan 8.250 nan 0.000 0.442 340 L N 0.274 121.543 121.223 0.076 0.000 2.240 340 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 340 L C 2.274 179.221 176.870 0.129 0.000 1.106 340 L CA 0.639 55.529 54.840 0.083 0.000 0.793 340 L CB -0.218 41.876 42.059 0.058 0.000 0.927 340 L HN 0.268 nan 8.230 nan 0.000 0.446 341 Y N 0.508 120.803 120.300 -0.008 0.000 2.030 341 Y HA -0.392 4.157 4.550 -0.001 0.000 0.274 341 Y C 2.306 178.182 175.900 -0.040 0.000 1.153 341 Y CA 1.766 59.859 58.100 -0.013 0.000 1.115 341 Y CB -0.183 38.273 38.460 -0.008 0.000 0.969 341 Y HN 0.035 nan 8.280 nan 0.000 0.488 342 L N 1.288 122.817 121.223 0.510 0.000 2.021 342 L HA -0.279 4.060 4.340 -0.001 0.000 0.215 342 L C 2.479 179.401 176.870 0.087 0.000 1.074 342 L CA 2.184 57.146 54.840 0.203 0.000 0.760 342 L CB -1.147 40.727 42.059 -0.309 0.000 0.889 342 L HN 0.367 nan 8.230 nan 0.000 0.433 343 E N -0.616 119.623 120.200 0.065 0.000 2.077 343 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 343 E C 2.186 178.801 176.600 0.025 0.000 0.989 343 E CA 0.829 57.257 56.400 0.046 0.000 0.800 343 E CB -0.099 29.634 29.700 0.054 0.000 0.746 343 E HN 0.287 nan 8.360 nan 0.000 0.452 344 K N 1.696 122.103 120.400 0.011 0.000 1.977 344 K HA -0.191 4.128 4.320 -0.001 0.000 0.218 344 K C 2.142 178.703 176.600 -0.064 0.000 1.051 344 K CA 1.395 57.662 56.287 -0.034 0.000 0.953 344 K CB -0.842 31.616 32.500 -0.070 0.000 0.727 344 K HN 0.158 nan 8.250 nan 0.000 0.445 345 L N 0.853 121.998 121.223 -0.131 0.000 2.197 345 L HA -0.175 4.164 4.340 -0.001 0.000 0.215 345 L C 2.580 179.431 176.870 -0.032 0.000 1.095 345 L CA 1.293 56.061 54.840 -0.120 0.000 0.764 345 L CB -0.271 41.686 42.059 -0.170 0.000 0.897 345 L HN 0.249 nan 8.230 nan 0.000 0.436 346 R N -0.374 120.128 120.500 0.002 0.000 2.285 346 R HA -0.160 4.179 4.340 -0.001 0.000 0.213 346 R C 2.061 178.367 176.300 0.010 0.000 1.068 346 R CA 0.760 56.874 56.100 0.025 0.000 1.004 346 R CB -0.119 30.205 30.300 0.041 0.000 0.873 346 R HN 0.306 nan 8.270 nan 0.000 0.467 347 K N 0.355 120.752 120.400 -0.004 0.000 2.334 347 K HA 0.042 4.362 4.320 -0.001 0.000 0.195 347 K C 1.501 178.094 176.600 -0.011 0.000 1.045 347 K CA 0.197 56.481 56.287 -0.005 0.000 1.004 347 K CB 0.635 33.131 32.500 -0.006 0.000 0.837 347 K HN -0.051 nan 8.250 nan 0.000 0.510 348 V N 1.277 121.178 119.914 -0.021 0.000 2.407 348 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 348 V C 2.111 178.197 176.094 -0.014 0.000 1.041 348 V CA 1.514 63.800 62.300 -0.023 0.000 1.040 348 V CB -0.233 31.566 31.823 -0.040 0.000 0.671 348 V HN 0.209 nan 8.190 nan 0.000 0.455 349 K N 0.464 120.859 120.400 -0.008 0.000 2.288 349 K HA 0.041 4.360 4.320 -0.001 0.000 0.201 349 K C 0.741 177.341 176.600 0.001 0.000 1.048 349 K CA 1.245 57.531 56.287 -0.002 0.000 0.956 349 K CB -0.100 32.404 32.500 0.007 0.000 0.746 349 K HN 0.455 nan 8.250 nan 0.000 0.461 350 L N 1.952 123.176 121.223 0.001 0.000 2.637 350 L HA 0.386 4.726 4.340 -0.001 0.000 0.241 350 L C -2.219 174.652 176.870 0.001 0.000 1.398 350 L CA -2.084 52.758 54.840 0.003 0.000 0.895 350 L CB 0.850 42.913 42.059 0.007 0.000 1.183 350 L HN -0.067 nan 8.230 nan 0.000 0.497 376 K N 2.015 122.417 120.400 0.004 0.000 2.585 376 K HA -0.080 4.239 4.320 -0.001 0.000 0.194 376 K C 1.676 178.276 176.600 0.000 0.000 1.037 376 K CA 1.031 57.321 56.287 0.005 0.000 0.964 376 K CB -0.318 32.186 32.500 0.007 0.000 0.787 376 K HN 0.562 nan 8.250 nan 0.000 0.488 377 R N 0.973 121.472 120.500 -0.002 0.000 2.081 377 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 377 R C 2.028 178.327 176.300 -0.002 0.000 1.131 377 R CA 1.457 57.554 56.100 -0.005 0.000 0.960 377 R CB -0.905 29.392 30.300 -0.004 0.000 0.856 377 R HN 0.370 nan 8.270 nan 0.000 0.436 378 E N 1.059 121.259 120.200 0.000 0.000 2.108 378 E HA -0.267 4.083 4.350 -0.001 0.000 0.203 378 E C 1.696 178.297 176.600 0.002 0.000 1.022 378 E CA 2.298 58.699 56.400 0.002 0.000 0.823 378 E CB -0.154 29.548 29.700 0.003 0.000 0.744 378 E HN 0.515 nan 8.360 nan 0.000 0.456 379 I N -0.456 120.116 120.570 0.004 0.000 2.094 379 I HA -0.275 3.894 4.170 -0.001 0.000 0.234 379 I C 2.565 178.683 176.117 0.002 0.000 1.063 379 I CA 0.958 62.261 61.300 0.006 0.000 1.328 379 I CB -0.544 37.462 38.000 0.011 0.000 1.058 379 I HN 0.118 nan 8.210 nan 0.000 0.400 380 M N 1.654 121.252 119.600 -0.003 0.000 2.088 380 M HA -0.233 4.246 4.480 -0.001 0.000 0.256 380 M C 2.029 178.323 176.300 -0.010 0.000 1.071 380 M CA 1.991 57.284 55.300 -0.012 0.000 1.097 380 M CB -1.193 31.394 32.600 -0.021 0.000 1.315 380 M HN 0.267 nan 8.290 nan 0.000 0.406 381 N N 0.240 118.936 118.700 -0.008 0.000 2.094 381 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 381 N C 1.418 176.926 175.510 -0.003 0.000 1.023 381 N CA 1.348 54.394 53.050 -0.006 0.000 0.857 381 N CB -0.483 38.002 38.487 -0.004 0.000 1.013 381 N HN 0.498 nan 8.380 nan 0.000 0.426 382 K N 0.316 120.715 120.400 -0.001 0.000 2.459 382 K HA 0.179 4.498 4.320 -0.001 0.000 0.193 382 K C 1.707 178.309 176.600 0.002 0.000 1.030 382 K CA 0.195 56.483 56.287 0.001 0.000 1.026 382 K CB 0.169 32.671 32.500 0.003 0.000 0.809 382 K HN 0.238 nan 8.250 nan 0.000 0.504 383 I N 1.230 121.800 120.570 0.000 0.000 2.480 383 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 383 I C 2.143 178.260 176.117 0.001 0.000 1.124 383 I CA 0.907 62.208 61.300 0.002 0.000 1.444 383 I CB -0.170 37.829 38.000 -0.001 0.000 1.098 383 I HN 0.072 nan 8.210 nan 0.000 0.428 384 K N 1.996 122.395 120.400 -0.003 0.000 2.288 384 K HA -0.012 4.308 4.320 -0.001 0.000 0.201 384 K C 1.807 178.407 176.600 -0.000 0.000 1.048 384 K CA 1.101 57.386 56.287 -0.003 0.000 0.956 384 K CB -0.320 32.175 32.500 -0.008 0.000 0.746 384 K HN 0.329 nan 8.250 nan 0.000 0.461 385 L N 0.459 121.683 121.223 0.001 0.000 2.240 385 L HA 0.134 4.473 4.340 -0.001 0.000 0.211 385 L C 2.555 179.427 176.870 0.004 0.000 1.106 385 L CA 0.637 55.478 54.840 0.002 0.000 0.793 385 L CB -0.464 41.596 42.059 0.001 0.000 0.927 385 L HN 0.227 nan 8.230 nan 0.000 0.446 386 A N 0.299 123.122 122.820 0.005 0.000 2.168 386 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 386 A C 2.391 179.981 177.584 0.010 0.000 1.152 386 A CA 1.258 53.299 52.037 0.007 0.000 0.716 386 A CB -0.294 18.711 19.000 0.008 0.000 0.794 386 A HN 0.379 nan 8.150 nan 0.000 0.465 387 A N -0.778 122.047 122.820 0.009 0.000 1.997 387 A HA 0.508 4.828 4.320 -0.001 0.000 0.212 387 A C 2.199 179.787 177.584 0.007 0.000 1.178 387 A CA 1.071 53.114 52.037 0.010 0.000 0.698 387 A CB -0.479 18.526 19.000 0.009 0.000 0.842 387 A HN 0.835 nan 8.150 nan 0.000 0.458 388 A N -0.466 122.357 122.820 0.005 0.000 2.119 388 A HA 0.232 4.552 4.320 -0.001 0.000 0.216 388 A C 1.986 179.572 177.584 0.004 0.000 1.152 388 A CA 0.997 53.036 52.037 0.003 0.000 0.708 388 A CB -0.396 18.605 19.000 0.002 0.000 0.805 388 A HN 0.545 nan 8.150 nan 0.000 0.460 389 L N -1.147 120.080 121.223 0.005 0.000 2.084 389 L HA 0.137 4.476 4.340 -0.001 0.000 0.202 389 L C 1.138 178.012 176.870 0.006 0.000 1.074 389 L CA 1.126 55.969 54.840 0.005 0.000 0.757 389 L CB -0.035 42.027 42.059 0.005 0.000 0.918 389 L HN 0.507 nan 8.230 nan 0.000 0.444 390 E N 0.000 120.205 120.200 0.008 0.000 2.725 390 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 390 E CA 0.000 56.406 56.400 0.010 0.000 0.976 390 E CB 0.000 29.707 29.700 0.012 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440