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 1tu8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYKLTYFSI RGLAEPIRLF LVDQDIKFID DRIAKDDFSS IKSQFQFGQL DATA SEQUENCE PCLYDGDQQI VQSGAILRHL ARKYNLNGEN EMETTYIDMF CEGVRDLHVK DATA SEQUENCE YTRMIYMAYE TEKDPYIKSI LPGELAKFEK LLATRGNGRN LILGDKISYA DATA SEQUENCE DYALFEELDV HQILDPHCLD KFPLLKVFHQ RMKDRPKLKE YCEKRDAAKV DATA SEQUENCE PVNGNGKQ 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.334 55.300 0.058 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 S N -0.443 115.277 115.700 0.034 0.000 2.414 2 S HA 0.118 4.586 4.470 -0.003 0.000 0.227 2 S C 0.148 174.683 174.600 -0.108 0.000 1.022 2 S CA 0.661 58.819 58.200 -0.070 0.000 0.958 2 S CB -0.129 62.967 63.200 -0.174 0.000 0.797 2 S HN 0.561 nan 8.310 nan 0.000 0.493 3 Y N 2.002 122.389 120.300 0.145 0.000 2.320 3 Y HA 0.643 5.192 4.550 -0.003 0.000 0.334 3 Y C 0.167 176.205 175.900 0.229 0.000 1.055 3 Y CA -0.732 57.475 58.100 0.179 0.000 1.143 3 Y CB 1.175 39.733 38.460 0.163 0.000 1.193 3 Y HN 0.101 nan 8.280 nan 0.000 0.477 4 K N 3.652 124.295 120.400 0.405 0.000 2.443 4 K HA 0.582 4.900 4.320 -0.003 0.000 0.252 4 K C -2.215 174.637 176.600 0.419 0.000 0.933 4 K CA -0.911 55.610 56.287 0.390 0.000 0.792 4 K CB 1.329 33.995 32.500 0.277 0.000 1.185 4 K HN 0.626 nan 8.250 nan 0.000 0.425 5 L N 3.568 125.025 121.223 0.390 0.000 2.298 5 L HA 0.462 4.801 4.340 -0.003 0.000 0.284 5 L C -1.189 175.830 176.870 0.248 0.000 1.013 5 L CA 0.198 55.192 54.840 0.256 0.000 0.824 5 L CB 1.806 43.965 42.059 0.166 0.000 1.221 5 L HN 0.645 nan 8.230 nan 0.000 0.418 6 T N 5.292 119.967 114.554 0.202 0.000 2.749 6 T HA 0.502 4.850 4.350 -0.003 0.000 0.287 6 T C -1.206 173.519 174.700 0.043 0.000 0.970 6 T CA -0.003 62.183 62.100 0.144 0.000 0.980 6 T CB 0.478 69.488 68.868 0.238 0.000 0.924 6 T HN 0.576 nan 8.240 nan 0.000 0.456 7 Y N 1.677 121.865 120.300 -0.187 0.000 2.750 7 Y HA 0.512 5.061 4.550 -0.003 0.000 0.335 7 Y C -1.211 174.481 175.900 -0.346 0.000 1.252 7 Y CA -1.779 56.131 58.100 -0.317 0.000 1.064 7 Y CB 1.055 39.449 38.460 -0.109 0.000 1.321 7 Y HN 0.540 nan 8.280 nan 0.000 0.451 8 F N 0.731 120.184 119.950 -0.827 0.000 2.435 8 F HA 0.174 4.699 4.527 -0.003 0.000 0.316 8 F C 1.236 176.909 175.800 -0.212 0.000 1.220 8 F CA 0.219 57.902 58.000 -0.528 0.000 1.241 8 F CB 0.558 39.148 39.000 -0.683 0.000 1.234 8 F HN 0.314 nan 8.300 nan 0.000 0.569 9 S N 2.399 118.159 115.700 0.100 0.000 3.697 9 S HA 0.372 4.841 4.470 -0.003 0.000 0.207 9 S C -0.450 174.211 174.600 0.102 0.000 1.459 9 S CA -0.359 57.900 58.200 0.098 0.000 1.122 9 S CB -1.641 61.602 63.200 0.072 0.000 1.311 9 S HN 0.431 nan 8.310 nan 0.000 0.487 10 I N -2.511 118.152 120.570 0.154 0.000 3.279 10 I HA 0.586 4.755 4.170 -0.003 0.000 0.315 10 I C 0.730 177.013 176.117 0.277 0.000 1.187 10 I CA -1.393 60.008 61.300 0.169 0.000 0.953 10 I CB 1.242 39.327 38.000 0.143 0.000 1.279 10 I HN -0.146 nan 8.210 nan 0.000 0.465 11 R N 1.644 122.278 120.500 0.224 0.000 2.060 11 R HA 0.240 4.579 4.340 -0.003 0.000 0.225 11 R C 1.429 177.886 176.300 0.262 0.000 1.155 11 R CA 1.523 57.747 56.100 0.207 0.000 0.930 11 R CB -0.937 29.439 30.300 0.126 0.000 0.829 11 R HN 1.020 nan 8.270 nan 0.000 0.433 12 G N 0.877 109.856 108.800 0.298 0.000 2.627 12 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.312 12 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.312 12 G C 0.697 175.657 174.900 0.101 0.000 1.299 12 G CA 0.579 45.899 45.100 0.366 0.000 0.989 12 G HN 0.288 nan 8.290 nan 0.000 0.547 13 L N 0.817 122.028 121.223 -0.019 0.000 2.313 13 L HA 0.189 4.527 4.340 -0.003 0.000 0.214 13 L C 3.225 179.834 176.870 -0.434 0.000 1.119 13 L CA 1.401 56.096 54.840 -0.242 0.000 0.809 13 L CB -0.514 41.453 42.059 -0.154 0.000 0.933 13 L HN 0.686 nan 8.230 nan 0.000 0.449 14 A N -0.581 121.804 122.820 -0.726 0.000 2.132 14 A HA -0.108 4.210 4.320 -0.003 0.000 0.213 14 A C 2.089 179.525 177.584 -0.248 0.000 1.154 14 A CA 0.657 52.350 52.037 -0.573 0.000 0.753 14 A CB -0.087 18.474 19.000 -0.733 0.000 0.826 14 A HN 0.260 nan 8.150 nan 0.000 0.469 15 E N 0.751 120.865 120.200 -0.144 0.000 2.085 15 E HA -0.110 4.239 4.350 -0.003 0.000 0.194 15 E C -0.828 175.749 176.600 -0.040 0.000 0.994 15 E CA 1.895 58.280 56.400 -0.025 0.000 0.801 15 E CB -0.894 28.823 29.700 0.028 0.000 0.743 15 E HN 0.430 nan 8.360 nan 0.000 0.453 16 P HA -0.118 nan 4.420 nan 0.000 0.218 16 P C 1.062 178.336 177.300 -0.044 0.000 1.148 16 P CA 1.220 64.329 63.100 0.015 0.000 0.822 16 P CB -0.008 31.712 31.700 0.034 0.000 0.784 17 I N -0.958 119.524 120.570 -0.147 0.000 2.202 17 I HA -0.211 3.958 4.170 -0.003 0.000 0.242 17 I C 2.566 178.474 176.117 -0.348 0.000 1.091 17 I CA 1.369 62.509 61.300 -0.268 0.000 1.368 17 I CB -0.449 37.367 38.000 -0.306 0.000 1.058 17 I HN -0.165 nan 8.210 nan 0.000 0.410 18 R N 0.699 121.035 120.500 -0.273 0.000 2.083 18 R HA -0.165 4.174 4.340 -0.003 0.000 0.237 18 R C 2.348 178.438 176.300 -0.349 0.000 1.137 18 R CA 1.427 57.366 56.100 -0.268 0.000 0.951 18 R CB -0.556 29.746 30.300 0.003 0.000 0.851 18 R HN 0.327 nan 8.270 nan 0.000 0.434 19 L N -0.425 120.634 121.223 -0.274 0.000 2.042 19 L HA -0.203 4.136 4.340 -0.003 0.000 0.210 19 L C 2.349 178.825 176.870 -0.656 0.000 1.076 19 L CA 1.354 56.007 54.840 -0.311 0.000 0.749 19 L CB -0.484 41.582 42.059 0.012 0.000 0.893 19 L HN 0.159 nan 8.230 nan 0.000 0.432 20 F N 0.581 119.923 119.950 -1.014 0.000 2.069 20 F HA -0.289 4.237 4.527 -0.003 0.000 0.298 20 F C 2.248 177.556 175.800 -0.821 0.000 1.113 20 F CA 1.615 58.819 58.000 -1.328 0.000 1.214 20 F CB -0.009 38.559 39.000 -0.719 0.000 0.978 20 F HN -0.111 nan 8.300 nan 0.000 0.474 21 L N -0.594 120.451 121.223 -0.297 0.000 2.056 21 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 21 L C 2.321 179.037 176.870 -0.258 0.000 1.078 21 L CA 0.797 55.424 54.840 -0.355 0.000 0.749 21 L CB -0.813 40.785 42.059 -0.769 0.000 0.901 21 L HN 0.037 nan 8.230 nan 0.000 0.433 22 V N 0.035 119.792 119.914 -0.261 0.000 2.295 22 V HA -0.323 3.796 4.120 -0.003 0.000 0.246 22 V C 2.150 178.122 176.094 -0.204 0.000 1.049 22 V CA 2.253 64.430 62.300 -0.204 0.000 1.024 22 V CB -0.451 31.123 31.823 -0.415 0.000 0.648 22 V HN 0.479 nan 8.190 nan 0.000 0.447 23 D N -0.886 119.344 120.400 -0.284 0.000 2.144 23 D HA -0.153 4.485 4.640 -0.003 0.000 0.200 23 D C 2.132 178.316 176.300 -0.193 0.000 0.978 23 D CA 0.810 54.694 54.000 -0.194 0.000 0.833 23 D CB 0.015 40.751 40.800 -0.106 0.000 0.961 23 D HN 0.282 nan 8.370 nan 0.000 0.470 24 Q N 0.105 119.723 119.800 -0.303 0.000 2.403 24 Q HA 0.018 4.356 4.340 -0.003 0.000 0.203 24 Q C 0.040 175.928 176.000 -0.186 0.000 0.932 24 Q CA 0.520 56.155 55.803 -0.281 0.000 0.945 24 Q CB 0.297 28.742 28.738 -0.487 0.000 1.045 24 Q HN 0.315 nan 8.270 nan 0.000 0.511 25 D N 0.068 120.381 120.400 -0.144 0.000 2.723 25 D HA -0.188 4.451 4.640 -0.003 0.000 0.236 25 D C -1.005 175.264 176.300 -0.051 0.000 1.138 25 D CA 0.284 54.244 54.000 -0.066 0.000 0.676 25 D CB -1.255 39.527 40.800 -0.029 0.000 1.069 25 D HN 0.290 nan 8.370 nan 0.000 0.430 26 I N 0.987 121.484 120.570 -0.123 0.000 2.337 26 I HA 0.093 4.261 4.170 -0.003 0.000 0.291 26 I C 0.901 177.061 176.117 0.071 0.000 1.046 26 I CA -0.685 60.545 61.300 -0.117 0.000 1.324 26 I CB 0.809 38.545 38.000 -0.440 0.000 1.409 26 I HN -0.201 nan 8.210 nan 0.000 0.494 27 K N 7.374 127.861 120.400 0.145 0.000 2.350 27 K HA 0.400 4.718 4.320 -0.003 0.000 0.279 27 K C -0.591 176.206 176.600 0.329 0.000 1.027 27 K CA -0.012 56.388 56.287 0.187 0.000 0.969 27 K CB 0.700 33.272 32.500 0.121 0.000 0.954 27 K HN 0.502 nan 8.250 nan 0.000 0.474 28 F N -0.738 119.246 119.950 0.056 0.000 2.668 28 F HA 0.508 5.034 4.527 -0.003 0.000 0.309 28 F C -0.775 175.071 175.800 0.077 0.000 1.117 28 F CA -1.469 56.590 58.000 0.099 0.000 0.951 28 F CB 0.612 39.649 39.000 0.061 0.000 1.323 28 F HN 0.269 nan 8.300 nan 0.000 0.451 29 I N 2.468 123.094 120.570 0.093 0.000 2.363 29 I HA 0.126 4.294 4.170 -0.003 0.000 0.292 29 I C -0.380 175.754 176.117 0.029 0.000 1.075 29 I CA 0.072 61.359 61.300 -0.021 0.000 1.333 29 I CB 0.348 38.389 38.000 0.069 0.000 1.415 29 I HN 0.510 nan 8.210 nan 0.000 0.502 30 D N 6.186 126.463 120.400 -0.205 0.000 2.453 30 D HA 0.024 4.662 4.640 -0.003 0.000 0.223 30 D C -0.317 176.030 176.300 0.078 0.000 1.183 30 D CA -0.245 53.764 54.000 0.015 0.000 0.933 30 D CB 0.235 40.969 40.800 -0.110 0.000 1.038 30 D HN 0.321 nan 8.370 nan 0.000 0.513 31 D N 2.891 123.377 120.400 0.143 0.000 2.453 31 D HA 0.108 4.747 4.640 -0.003 0.000 0.223 31 D C -0.465 175.892 176.300 0.095 0.000 1.183 31 D CA -0.418 53.648 54.000 0.110 0.000 0.933 31 D CB 0.082 40.967 40.800 0.141 0.000 1.038 31 D HN 0.209 nan 8.370 nan 0.000 0.513 32 R N 4.026 124.569 120.500 0.072 0.000 2.207 32 R HA 0.371 4.710 4.340 -0.003 0.000 0.334 32 R C -0.145 176.172 176.300 0.028 0.000 1.013 32 R CA -0.836 55.297 56.100 0.056 0.000 0.858 32 R CB 1.285 31.631 30.300 0.077 0.000 1.094 32 R HN 0.359 nan 8.270 nan 0.000 0.457 33 I N 2.234 122.788 120.570 -0.026 0.000 2.488 33 I HA 0.281 4.450 4.170 -0.003 0.000 0.299 33 I C 0.846 177.004 176.117 0.069 0.000 0.984 33 I CA -0.909 60.388 61.300 -0.006 0.000 1.250 33 I CB 1.399 39.332 38.000 -0.111 0.000 1.389 33 I HN 0.664 nan 8.210 nan 0.000 0.488 34 A N 5.094 127.974 122.820 0.100 0.000 2.388 34 A HA 0.167 4.486 4.320 -0.003 0.000 0.257 34 A C 1.402 179.109 177.584 0.204 0.000 1.095 34 A CA -0.333 51.780 52.037 0.125 0.000 0.791 34 A CB 0.171 19.224 19.000 0.088 0.000 1.029 34 A HN 0.864 nan 8.150 nan 0.000 0.489 35 K N 0.703 121.217 120.400 0.190 0.000 2.113 35 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 35 K C 0.578 177.300 176.600 0.204 0.000 1.047 35 K CA 2.345 58.743 56.287 0.186 0.000 0.928 35 K CB -0.057 32.443 32.500 -0.001 0.000 0.716 35 K HN 0.749 nan 8.250 nan 0.000 0.446 36 D N 0.632 121.116 120.400 0.139 0.000 2.269 36 D HA -0.092 4.546 4.640 -0.003 0.000 0.208 36 D C 0.963 177.346 176.300 0.138 0.000 0.963 36 D CA 0.831 54.901 54.000 0.117 0.000 0.864 36 D CB -0.092 40.752 40.800 0.074 0.000 0.936 36 D HN 0.285 nan 8.370 nan 0.000 0.505 37 D N -0.585 119.912 120.400 0.161 0.000 2.347 37 D HA -0.047 4.592 4.640 -0.003 0.000 0.215 37 D C 1.539 177.966 176.300 0.211 0.000 0.976 37 D CA -0.006 54.085 54.000 0.151 0.000 0.884 37 D CB -0.239 40.639 40.800 0.129 0.000 0.915 37 D HN 0.247 nan 8.370 nan 0.000 0.526 38 F N 0.823 120.847 119.950 0.123 0.000 2.146 38 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 38 F C 2.474 178.354 175.800 0.133 0.000 1.096 38 F CA 0.816 58.899 58.000 0.140 0.000 1.275 38 F CB 0.176 39.325 39.000 0.248 0.000 1.008 38 F HN -0.154 nan 8.300 nan 0.000 0.480 39 S N -0.139 115.568 115.700 0.013 0.000 2.374 39 S HA -0.266 4.203 4.470 -0.003 0.000 0.227 39 S C 2.234 176.755 174.600 -0.133 0.000 1.037 39 S CA 1.940 60.083 58.200 -0.095 0.000 1.024 39 S CB -0.713 62.491 63.200 0.008 0.000 0.861 39 S HN 0.623 nan 8.310 nan 0.000 0.456 40 S N 1.066 116.729 115.700 -0.062 0.000 2.481 40 S HA 0.014 4.482 4.470 -0.003 0.000 0.231 40 S C 1.597 176.155 174.600 -0.069 0.000 0.996 40 S CA 0.889 59.061 58.200 -0.047 0.000 0.942 40 S CB -0.703 62.493 63.200 -0.006 0.000 0.768 40 S HN 0.818 nan 8.310 nan 0.000 0.520 41 I N -1.316 119.196 120.570 -0.097 0.000 4.082 41 I HA 0.370 4.538 4.170 -0.003 0.000 0.337 41 I C 1.759 177.811 176.117 -0.107 0.000 1.352 41 I CA -0.334 60.935 61.300 -0.052 0.000 1.097 41 I CB 0.030 38.108 38.000 0.131 0.000 1.048 41 I HN 0.149 nan 8.210 nan 0.000 0.393 42 K N 2.077 122.242 120.400 -0.391 0.000 2.209 42 K HA -0.111 4.207 4.320 -0.003 0.000 0.204 42 K C 1.927 178.505 176.600 -0.038 0.000 1.048 42 K CA 1.842 57.862 56.287 -0.444 0.000 0.940 42 K CB -0.483 31.482 32.500 -0.892 0.000 0.729 42 K HN 0.460 nan 8.250 nan 0.000 0.451 43 S N 0.567 116.203 115.700 -0.106 0.000 2.507 43 S HA -0.122 4.346 4.470 -0.003 0.000 0.235 43 S C 1.748 176.261 174.600 -0.145 0.000 0.988 43 S CA 0.673 58.824 58.200 -0.082 0.000 0.944 43 S CB -0.188 62.964 63.200 -0.081 0.000 0.762 43 S HN 0.493 nan 8.310 nan 0.000 0.526 44 Q N -0.188 119.439 119.800 -0.289 0.000 2.369 44 Q HA 0.189 4.527 4.340 -0.003 0.000 0.206 44 Q C -0.608 174.994 176.000 -0.662 0.000 0.963 44 Q CA 0.497 55.990 55.803 -0.517 0.000 0.894 44 Q CB -0.042 28.258 28.738 -0.730 0.000 0.965 44 Q HN 0.656 nan 8.270 nan 0.000 0.475 45 F N -0.255 119.696 119.950 0.001 0.000 2.450 45 F HA 0.180 4.705 4.527 -0.002 0.000 0.332 45 F C 1.133 176.895 175.800 -0.062 0.000 1.093 45 F CA -0.896 57.105 58.000 0.001 0.000 1.003 45 F CB 1.320 40.381 39.000 0.102 0.000 1.151 45 F HN -0.245 nan 8.300 nan 0.000 0.474 46 Q N 1.265 121.056 119.800 -0.014 0.000 2.226 46 Q HA -0.074 4.265 4.340 -0.003 0.000 0.204 46 Q C 0.648 176.339 176.000 -0.515 0.000 0.975 46 Q CA 1.681 57.285 55.803 -0.332 0.000 0.866 46 Q CB -0.108 28.321 28.738 -0.514 0.000 0.915 46 Q HN 0.675 nan 8.270 nan 0.000 0.440 47 F N -1.806 118.223 119.950 0.131 0.000 2.698 47 F HA 0.372 4.898 4.527 -0.002 0.000 0.304 47 F C 1.090 176.985 175.800 0.157 0.000 1.108 47 F CA -0.066 58.003 58.000 0.114 0.000 1.263 47 F CB 1.052 40.103 39.000 0.085 0.000 1.013 47 F HN 0.054 nan 8.300 nan 0.000 0.532 48 G N 0.879 109.874 108.800 0.324 0.000 2.160 48 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.251 48 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.251 48 G C -0.059 175.142 174.900 0.501 0.000 1.008 48 G CA 0.047 45.355 45.100 0.347 0.000 0.724 48 G HN 0.422 nan 8.290 nan 0.000 0.514 49 Q N -1.486 118.572 119.800 0.430 0.000 2.553 49 Q HA 0.783 5.121 4.340 -0.003 0.000 0.293 49 Q C -0.346 175.656 176.000 0.004 0.000 1.038 49 Q CA -0.980 54.986 55.803 0.271 0.000 0.777 49 Q CB 1.997 30.861 28.738 0.210 0.000 1.487 49 Q HN 0.238 nan 8.270 nan 0.000 0.426 50 L N 1.311 122.451 121.223 -0.138 0.000 2.303 50 L HA 0.646 4.985 4.340 -0.003 0.000 0.266 50 L C -2.233 174.708 176.870 0.118 0.000 1.011 50 L CA -2.068 52.663 54.840 -0.180 0.000 0.818 50 L CB 1.649 43.418 42.059 -0.483 0.000 1.326 50 L HN 0.433 nan 8.230 nan 0.000 0.435 51 P HA 0.131 nan 4.420 nan 0.000 0.276 51 P C -1.294 175.937 177.300 -0.115 0.000 1.252 51 P CA -0.475 62.599 63.100 -0.045 0.000 0.802 51 P CB 1.516 33.083 31.700 -0.222 0.000 1.035 52 C N 2.990 122.208 119.300 -0.138 0.000 2.431 52 C HA 0.607 5.065 4.460 -0.003 0.000 0.321 52 C C -0.783 174.114 174.990 -0.155 0.000 1.202 52 C CA -0.679 58.246 59.018 -0.155 0.000 1.398 52 C CB -0.111 27.547 27.740 -0.136 0.000 2.047 52 C HN 0.569 nan 8.230 nan 0.000 0.465 53 L N 6.691 127.811 121.223 -0.172 0.000 2.272 53 L HA 0.569 4.907 4.340 -0.003 0.000 0.289 53 L C -1.144 175.638 176.870 -0.147 0.000 1.032 53 L CA 0.043 54.836 54.840 -0.078 0.000 0.810 53 L CB 0.614 42.656 42.059 -0.028 0.000 1.205 53 L HN 0.714 nan 8.230 nan 0.000 0.422 54 Y N 3.444 123.811 120.300 0.112 0.000 2.383 54 Y HA 0.359 4.908 4.550 -0.002 0.000 0.344 54 Y C 0.031 175.978 175.900 0.079 0.000 0.986 54 Y CA -0.409 57.739 58.100 0.080 0.000 1.175 54 Y CB 0.831 39.337 38.460 0.077 0.000 1.152 54 Y HN 0.513 nan 8.280 nan 0.000 0.511 55 D N 3.303 123.790 120.400 0.146 0.000 2.464 55 D HA 0.370 5.008 4.640 -0.003 0.000 0.243 55 D C 0.778 177.053 176.300 -0.041 0.000 1.104 55 D CA 0.543 54.563 54.000 0.032 0.000 0.883 55 D CB 0.621 41.529 40.800 0.180 0.000 1.050 55 D HN 0.793 nan 8.370 nan 0.000 0.524 56 G N 4.993 113.725 108.800 -0.113 0.000 2.651 56 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.315 56 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.315 56 G C 0.676 175.579 174.900 0.006 0.000 1.258 56 G CA 0.740 45.802 45.100 -0.064 0.000 1.002 56 G HN 0.556 nan 8.290 nan 0.000 0.551 57 D N 1.722 122.124 120.400 0.004 0.000 2.340 57 D HA 0.246 4.884 4.640 -0.003 0.000 0.220 57 D C 0.803 177.123 176.300 0.033 0.000 1.039 57 D CA 0.472 54.485 54.000 0.020 0.000 0.866 57 D CB 0.271 41.072 40.800 0.001 0.000 0.913 57 D HN 0.274 nan 8.370 nan 0.000 0.523 58 Q N 1.015 120.830 119.800 0.025 0.000 2.257 58 Q HA 0.234 4.573 4.340 -0.003 0.000 0.255 58 Q C -0.472 175.529 176.000 0.001 0.000 0.920 58 Q CA -0.196 55.601 55.803 -0.009 0.000 0.927 58 Q CB 1.805 30.505 28.738 -0.063 0.000 1.229 58 Q HN 0.249 nan 8.270 nan 0.000 0.433 59 Q N 3.393 123.170 119.800 -0.038 0.000 2.372 59 Q HA 0.480 4.819 4.340 -0.003 0.000 0.259 59 Q C -1.204 174.702 176.000 -0.158 0.000 0.993 59 Q CA -0.337 55.385 55.803 -0.134 0.000 0.854 59 Q CB 0.605 29.292 28.738 -0.086 0.000 1.231 59 Q HN 0.602 nan 8.270 nan 0.000 0.462 60 I N 5.268 125.722 120.570 -0.192 0.000 2.410 60 I HA 0.306 4.474 4.170 -0.003 0.000 0.286 60 I C 0.154 176.207 176.117 -0.106 0.000 1.009 60 I CA -0.903 60.312 61.300 -0.142 0.000 1.111 60 I CB 1.507 39.401 38.000 -0.177 0.000 1.262 60 I HN 0.414 nan 8.210 nan 0.000 0.443 61 V N 3.050 122.946 119.914 -0.030 0.000 3.406 61 V HA 0.620 4.739 4.120 -0.003 0.000 0.305 61 V C -0.417 175.709 176.094 0.055 0.000 1.136 61 V CA -0.599 61.718 62.300 0.030 0.000 1.011 61 V CB 1.397 33.297 31.823 0.129 0.000 1.221 61 V HN 0.811 nan 8.190 nan 0.000 0.454 62 Q N 0.280 120.122 119.800 0.070 0.000 2.476 62 Q HA -0.134 4.204 4.340 -0.003 0.000 0.256 62 Q C 1.133 177.116 176.000 -0.028 0.000 1.269 62 Q CA 0.802 56.628 55.803 0.037 0.000 0.627 62 Q CB -1.478 27.298 28.738 0.063 0.000 0.751 62 Q HN 1.517 nan 8.270 nan 0.000 0.317 63 S N 0.906 116.574 115.700 -0.052 0.000 2.374 63 S HA -0.179 4.289 4.470 -0.003 0.000 0.227 63 S C 1.676 176.222 174.600 -0.090 0.000 1.037 63 S CA 1.624 59.766 58.200 -0.097 0.000 1.024 63 S CB -0.236 62.894 63.200 -0.115 0.000 0.861 63 S HN 0.821 nan 8.310 nan 0.000 0.456 64 G N 1.383 110.150 108.800 -0.055 0.000 2.408 64 G HA2 0.117 4.075 3.960 -0.003 0.000 0.217 64 G HA3 0.117 4.075 3.960 -0.003 0.000 0.217 64 G C 1.661 176.506 174.900 -0.092 0.000 1.150 64 G CA 0.803 45.872 45.100 -0.052 0.000 0.776 64 G HN 0.805 nan 8.290 nan 0.000 0.542 65 A N 0.631 123.413 122.820 -0.063 0.000 1.930 65 A HA 0.123 4.441 4.320 -0.003 0.000 0.217 65 A C 2.371 179.908 177.584 -0.077 0.000 1.175 65 A CA 1.047 53.049 52.037 -0.058 0.000 0.627 65 A CB -0.294 18.693 19.000 -0.021 0.000 0.815 65 A HN 0.368 nan 8.150 nan 0.000 0.443 66 I N -0.459 120.053 120.570 -0.097 0.000 2.127 66 I HA -0.276 3.893 4.170 -0.003 0.000 0.241 66 I C 2.483 178.479 176.117 -0.202 0.000 1.075 66 I CA 1.234 62.465 61.300 -0.114 0.000 1.334 66 I CB -0.315 37.599 38.000 -0.143 0.000 1.040 66 I HN 0.301 nan 8.210 nan 0.000 0.405 67 L N 0.192 121.253 121.223 -0.270 0.000 2.046 67 L HA -0.217 4.122 4.340 -0.003 0.000 0.208 67 L C 2.821 179.366 176.870 -0.542 0.000 1.077 67 L CA 1.529 56.123 54.840 -0.409 0.000 0.747 67 L CB -0.384 41.510 42.059 -0.275 0.000 0.896 67 L HN 0.210 nan 8.230 nan 0.000 0.432 68 R N -1.606 118.603 120.500 -0.486 0.000 2.115 68 R HA -0.172 4.166 4.340 -0.003 0.000 0.226 68 R C 2.284 178.460 176.300 -0.208 0.000 1.100 68 R CA 0.983 56.800 56.100 -0.470 0.000 0.980 68 R CB -0.448 29.669 30.300 -0.305 0.000 0.875 68 R HN 0.506 nan 8.270 nan 0.000 0.445 69 H N 1.148 120.091 119.070 -0.211 0.000 2.326 69 H HA -0.066 4.488 4.556 -0.003 0.000 0.301 69 H C 1.987 177.253 175.328 -0.103 0.000 1.081 69 H CA 1.417 57.394 56.048 -0.118 0.000 1.334 69 H CB 0.061 29.767 29.762 -0.092 0.000 1.385 69 H HN 0.126 nan 8.280 nan 0.000 0.504 70 L N 0.614 121.584 121.223 -0.422 0.000 2.046 70 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 70 L C 3.201 179.984 176.870 -0.144 0.000 1.077 70 L CA 1.010 55.557 54.840 -0.487 0.000 0.747 70 L CB -0.585 40.883 42.059 -0.985 0.000 0.896 70 L HN 0.332 nan 8.230 nan 0.000 0.432 71 A N 0.128 122.883 122.820 -0.108 0.000 1.883 71 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 71 A C 2.397 180.080 177.584 0.166 0.000 1.186 71 A CA 1.665 53.843 52.037 0.234 0.000 0.624 71 A CB -0.510 18.587 19.000 0.162 0.000 0.822 71 A HN 0.318 nan 8.150 nan 0.000 0.444 72 R N -0.505 120.015 120.500 0.033 0.000 2.081 72 R HA -0.113 4.226 4.340 -0.003 0.000 0.235 72 R C 2.269 178.576 176.300 0.012 0.000 1.131 72 R CA 1.702 57.819 56.100 0.029 0.000 0.960 72 R CB -0.287 30.017 30.300 0.006 0.000 0.856 72 R HN 0.495 nan 8.270 nan 0.000 0.436 73 K N -0.689 119.686 120.400 -0.041 0.000 2.097 73 K HA -0.139 4.180 4.320 -0.003 0.000 0.205 73 K C 0.924 177.466 176.600 -0.097 0.000 1.050 73 K CA 1.232 57.480 56.287 -0.066 0.000 0.938 73 K CB 0.097 32.551 32.500 -0.077 0.000 0.718 73 K HN 0.204 nan 8.250 nan 0.000 0.442 74 Y N 0.348 120.685 120.300 0.062 0.000 2.607 74 Y HA 0.149 4.698 4.550 -0.003 0.000 0.266 74 Y C 0.072 176.021 175.900 0.082 0.000 1.178 74 Y CA -0.367 57.789 58.100 0.094 0.000 1.226 74 Y CB 0.005 38.566 38.460 0.167 0.000 1.144 74 Y HN 0.140 nan 8.280 nan 0.000 0.528 75 N N 0.483 119.272 118.700 0.149 0.000 2.754 75 N HA -0.219 4.520 4.740 -0.003 0.000 0.248 75 N C -0.541 175.051 175.510 0.138 0.000 1.093 75 N CA 0.034 53.150 53.050 0.110 0.000 0.699 75 N CB -0.825 37.697 38.487 0.058 0.000 1.016 75 N HN 0.207 nan 8.380 nan 0.000 0.552 76 L N 0.562 121.913 121.223 0.214 0.000 3.017 76 L HA 0.255 4.593 4.340 -0.003 0.000 0.255 76 L C 1.165 178.219 176.870 0.306 0.000 1.247 76 L CA 0.276 55.249 54.840 0.223 0.000 1.038 76 L CB 0.083 42.295 42.059 0.256 0.000 1.380 76 L HN 0.255 nan 8.230 nan 0.000 0.548 77 N N 0.141 118.990 118.700 0.248 0.000 2.275 77 N HA 0.266 5.004 4.740 -0.003 0.000 0.236 77 N C 0.423 176.040 175.510 0.180 0.000 1.154 77 N CA 0.540 53.759 53.050 0.281 0.000 0.866 77 N CB 0.594 39.209 38.487 0.213 0.000 1.093 77 N HN 0.333 nan 8.380 nan 0.000 0.515 78 G N 1.002 109.875 108.800 0.122 0.000 2.730 78 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.686 78 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.686 78 G C -0.078 174.864 174.900 0.069 0.000 1.343 78 G CA -0.510 44.640 45.100 0.084 0.000 0.826 78 G HN 0.395 nan 8.290 nan 0.000 0.582 79 E N 0.280 120.510 120.200 0.050 0.000 2.415 79 E HA 0.058 4.406 4.350 -0.003 0.000 0.197 79 E C 1.229 177.851 176.600 0.035 0.000 1.007 79 E CA 0.743 57.166 56.400 0.037 0.000 0.890 79 E CB 0.138 29.852 29.700 0.024 0.000 0.891 79 E HN 0.664 nan 8.360 nan 0.000 0.496 80 N N -0.546 118.178 118.700 0.040 0.000 2.972 80 N HA 0.033 4.772 4.740 -0.003 0.000 0.262 80 N C 0.469 176.009 175.510 0.050 0.000 1.478 80 N CA -0.367 52.706 53.050 0.038 0.000 0.841 80 N CB 1.367 39.869 38.487 0.026 0.000 1.512 80 N HN -0.259 nan 8.380 nan 0.000 0.548 81 E N 0.824 121.051 120.200 0.046 0.000 2.085 81 E HA -0.117 4.232 4.350 -0.003 0.000 0.194 81 E C 1.710 178.349 176.600 0.065 0.000 0.994 81 E CA 1.918 58.351 56.400 0.054 0.000 0.801 81 E CB -0.170 29.556 29.700 0.043 0.000 0.743 81 E HN 0.641 nan 8.360 nan 0.000 0.453 82 M N -0.035 119.598 119.600 0.054 0.000 2.175 82 M HA -0.109 4.369 4.480 -0.003 0.000 0.264 82 M C 2.101 178.459 176.300 0.096 0.000 1.063 82 M CA 1.615 56.952 55.300 0.060 0.000 1.119 82 M CB -0.074 32.541 32.600 0.025 0.000 1.377 82 M HN 0.137 nan 8.290 nan 0.000 0.415 83 E N -0.827 119.423 120.200 0.084 0.000 2.072 83 E HA -0.145 4.204 4.350 -0.003 0.000 0.191 83 E C 1.916 178.608 176.600 0.154 0.000 0.985 83 E CA 1.634 58.107 56.400 0.121 0.000 0.801 83 E CB -0.147 29.598 29.700 0.076 0.000 0.750 83 E HN 0.475 nan 8.360 nan 0.000 0.452 84 T N 0.628 115.257 114.554 0.125 0.000 2.720 84 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 84 T C 2.024 176.811 174.700 0.146 0.000 1.037 84 T CA 1.711 63.895 62.100 0.139 0.000 1.144 84 T CB -0.360 68.580 68.868 0.120 0.000 0.864 84 T HN 0.165 nan 8.240 nan 0.000 0.444 85 T N 0.654 115.290 114.554 0.137 0.000 2.777 85 T HA -0.063 4.285 4.350 -0.003 0.000 0.266 85 T C 1.578 176.372 174.700 0.157 0.000 1.040 85 T CA 1.072 63.251 62.100 0.132 0.000 1.141 85 T CB -0.447 68.490 68.868 0.115 0.000 0.868 85 T HN 0.538 nan 8.240 nan 0.000 0.444 86 Y N 2.366 122.699 120.300 0.055 0.000 2.163 86 Y HA -0.120 4.428 4.550 -0.003 0.000 0.288 86 Y C 2.165 178.115 175.900 0.084 0.000 1.136 86 Y CA 1.344 59.483 58.100 0.065 0.000 1.147 86 Y CB -0.304 38.187 38.460 0.051 0.000 0.987 86 Y HN 0.296 nan 8.280 nan 0.000 0.509 87 I N -1.920 118.617 120.570 -0.056 0.000 2.394 87 I HA -0.162 4.007 4.170 -0.003 0.000 0.251 87 I C 1.993 178.003 176.117 -0.179 0.000 1.136 87 I CA 1.845 62.989 61.300 -0.259 0.000 1.425 87 I CB -0.579 37.235 38.000 -0.310 0.000 1.079 87 I HN 0.181 nan 8.210 nan 0.000 0.425 88 D N 1.523 121.931 120.400 0.012 0.000 2.084 88 D HA -0.258 4.380 4.640 -0.003 0.000 0.196 88 D C 2.268 178.612 176.300 0.073 0.000 0.985 88 D CA 1.902 55.982 54.000 0.134 0.000 0.826 88 D CB -0.203 40.698 40.800 0.168 0.000 0.978 88 D HN 0.412 nan 8.370 nan 0.000 0.456 89 M N -0.855 118.763 119.600 0.029 0.000 2.082 89 M HA -0.219 4.260 4.480 -0.003 0.000 0.258 89 M C 2.192 178.472 176.300 -0.032 0.000 1.069 89 M CA 1.484 56.780 55.300 -0.006 0.000 1.102 89 M CB -0.359 32.234 32.600 -0.011 0.000 1.336 89 M HN 0.093 nan 8.290 nan 0.000 0.404 90 F N -0.327 119.465 119.950 -0.264 0.000 2.102 90 F HA -0.313 4.213 4.527 -0.002 0.000 0.298 90 F C 2.657 178.410 175.800 -0.079 0.000 1.105 90 F CA 1.684 59.539 58.000 -0.242 0.000 1.239 90 F CB -0.381 38.331 39.000 -0.479 0.000 0.991 90 F HN 0.337 nan 8.300 nan 0.000 0.474 91 C N 0.721 120.133 119.300 0.188 0.000 2.425 91 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 91 C C 2.781 177.868 174.990 0.162 0.000 1.280 91 C CA 1.165 60.281 59.018 0.164 0.000 1.744 91 C CB -1.144 26.682 27.740 0.145 0.000 1.989 91 C HN 0.446 nan 8.230 nan 0.000 0.491 92 E N 0.252 120.528 120.200 0.127 0.000 2.150 92 E HA -0.070 4.278 4.350 -0.003 0.000 0.193 92 E C 2.323 178.984 176.600 0.102 0.000 0.985 92 E CA 1.412 57.872 56.400 0.100 0.000 0.814 92 E CB -0.769 28.971 29.700 0.067 0.000 0.752 92 E HN 0.779 nan 8.360 nan 0.000 0.466 93 G N 1.064 109.920 108.800 0.095 0.000 2.418 93 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 93 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 93 G C 1.837 176.945 174.900 0.347 0.000 1.158 93 G CA 0.834 46.006 45.100 0.119 0.000 0.771 93 G HN 0.179 nan 8.290 nan 0.000 0.545 94 V N 0.696 120.804 119.914 0.323 0.000 2.343 94 V HA -0.188 3.930 4.120 -0.003 0.000 0.247 94 V C 2.930 179.123 176.094 0.165 0.000 1.051 94 V CA 2.044 64.435 62.300 0.152 0.000 1.036 94 V CB -0.471 31.375 31.823 0.038 0.000 0.654 94 V HN 0.328 nan 8.190 nan 0.000 0.451 95 R N -0.180 120.416 120.500 0.160 0.000 2.096 95 R HA -0.152 4.187 4.340 -0.003 0.000 0.235 95 R C 2.101 178.522 176.300 0.200 0.000 1.127 95 R CA 1.603 57.803 56.100 0.167 0.000 0.968 95 R CB -0.448 29.926 30.300 0.122 0.000 0.861 95 R HN 0.494 nan 8.270 nan 0.000 0.440 96 D N 0.798 121.301 120.400 0.172 0.000 2.123 96 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 96 D C 1.804 178.225 176.300 0.202 0.000 0.992 96 D CA 0.953 55.046 54.000 0.155 0.000 0.833 96 D CB -0.123 40.740 40.800 0.105 0.000 0.954 96 D HN 0.051 nan 8.370 nan 0.000 0.455 97 L N 0.197 121.569 121.223 0.249 0.000 2.056 97 L HA -0.138 4.201 4.340 -0.003 0.000 0.207 97 L C 2.167 179.249 176.870 0.353 0.000 1.078 97 L CA 1.824 56.830 54.840 0.275 0.000 0.749 97 L CB -0.793 41.397 42.059 0.219 0.000 0.901 97 L HN 0.042 nan 8.230 nan 0.000 0.433 98 H N -1.394 117.816 119.070 0.234 0.000 2.387 98 H HA -0.123 4.431 4.556 -0.003 0.000 0.299 98 H C 2.103 177.602 175.328 0.285 0.000 1.099 98 H CA 1.970 58.181 56.048 0.272 0.000 1.315 98 H CB -0.132 29.737 29.762 0.178 0.000 1.380 98 H HN 0.203 nan 8.280 nan 0.000 0.513 99 V N 0.627 120.676 119.914 0.226 0.000 2.343 99 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 99 V C 2.277 178.438 176.094 0.113 0.000 1.051 99 V CA 2.187 64.568 62.300 0.134 0.000 1.036 99 V CB -0.353 31.546 31.823 0.127 0.000 0.654 99 V HN 0.437 nan 8.190 nan 0.000 0.451 100 K N -0.945 119.568 120.400 0.188 0.000 2.057 100 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 100 K C 2.205 178.875 176.600 0.117 0.000 1.049 100 K CA 1.930 58.349 56.287 0.221 0.000 0.931 100 K CB -0.416 32.306 32.500 0.370 0.000 0.714 100 K HN 0.560 nan 8.250 nan 0.000 0.440 101 Y N 2.331 122.643 120.300 0.019 0.000 2.097 101 Y HA -0.295 4.254 4.550 -0.003 0.000 0.282 101 Y C 2.533 178.262 175.900 -0.284 0.000 1.152 101 Y CA 2.356 60.307 58.100 -0.247 0.000 1.136 101 Y CB -0.698 37.725 38.460 -0.062 0.000 0.975 101 Y HN 0.169 nan 8.280 nan 0.000 0.498 102 T N -1.470 112.942 114.554 -0.238 0.000 2.904 102 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 102 T C 1.899 176.575 174.700 -0.040 0.000 1.059 102 T CA 1.135 63.135 62.100 -0.167 0.000 1.137 102 T CB -0.387 68.482 68.868 0.003 0.000 0.879 102 T HN 0.355 nan 8.240 nan 0.000 0.467 103 R N 0.246 120.711 120.500 -0.057 0.000 2.081 103 R HA 0.036 4.375 4.340 -0.003 0.000 0.235 103 R C 2.635 178.886 176.300 -0.082 0.000 1.131 103 R CA 1.486 57.570 56.100 -0.027 0.000 0.960 103 R CB -0.533 29.765 30.300 -0.004 0.000 0.856 103 R HN 0.368 nan 8.270 nan 0.000 0.436 104 M N 0.947 120.424 119.600 -0.205 0.000 2.086 104 M HA -0.140 4.339 4.480 -0.003 0.000 0.261 104 M C 2.010 178.169 176.300 -0.235 0.000 1.067 104 M CA 1.679 56.827 55.300 -0.253 0.000 1.116 104 M CB -0.249 32.063 32.600 -0.479 0.000 1.348 104 M HN 0.059 nan 8.290 nan 0.000 0.407 105 I N -0.171 120.161 120.570 -0.397 0.000 2.179 105 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 105 I C 2.190 178.086 176.117 -0.368 0.000 1.088 105 I CA 1.745 62.778 61.300 -0.444 0.000 1.357 105 I CB -1.501 35.999 38.000 -0.834 0.000 1.051 105 I HN 0.295 nan 8.210 nan 0.000 0.409 106 Y N -0.746 119.443 120.300 -0.185 0.000 2.448 106 Y HA 0.023 4.572 4.550 -0.003 0.000 0.289 106 Y C 2.267 178.113 175.900 -0.089 0.000 1.114 106 Y CA 0.540 58.559 58.100 -0.135 0.000 1.235 106 Y CB 0.098 38.482 38.460 -0.127 0.000 1.045 106 Y HN 0.044 nan 8.280 nan 0.000 0.554 107 M N -1.814 117.822 119.600 0.059 0.000 2.379 107 M HA 0.421 4.900 4.480 -0.003 0.000 0.265 107 M C 0.657 176.964 176.300 0.012 0.000 1.095 107 M CA 0.349 55.668 55.300 0.032 0.000 1.075 107 M CB 0.260 32.874 32.600 0.022 0.000 1.443 107 M HN 0.065 nan 8.290 nan 0.000 0.519 108 A N -1.090 121.731 122.820 0.002 0.000 3.066 108 A HA 0.233 4.551 4.320 -0.003 0.000 0.194 108 A C 0.489 178.069 177.584 -0.006 0.000 0.972 108 A CA -0.453 51.582 52.037 -0.003 0.000 1.183 108 A CB -0.864 18.127 19.000 -0.015 0.000 1.269 108 A HN 0.267 nan 8.150 nan 0.000 0.567 109 Y N 1.024 121.252 120.300 -0.120 0.000 2.293 109 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 109 Y C 1.754 177.602 175.900 -0.087 0.000 1.137 109 Y CA 2.650 60.666 58.100 -0.140 0.000 1.202 109 Y CB 0.294 38.650 38.460 -0.173 0.000 0.990 109 Y HN 0.485 nan 8.280 nan 0.000 0.537 110 E N -1.228 118.987 120.200 0.026 0.000 2.358 110 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 110 E C 1.821 178.378 176.600 -0.071 0.000 1.010 110 E CA 1.523 57.915 56.400 -0.013 0.000 0.856 110 E CB -0.052 29.671 29.700 0.038 0.000 0.795 110 E HN 0.606 nan 8.360 nan 0.000 0.504 111 T N -4.059 110.453 114.554 -0.071 0.000 2.969 111 T HA 0.220 4.568 4.350 -0.003 0.000 0.258 111 T C 1.260 175.925 174.700 -0.059 0.000 0.962 111 T CA -0.306 61.761 62.100 -0.055 0.000 0.903 111 T CB 0.189 69.042 68.868 -0.026 0.000 1.177 111 T HN -0.048 nan 8.240 nan 0.000 0.511 112 E N 0.642 120.794 120.200 -0.080 0.000 2.526 112 E HA 0.231 4.580 4.350 -0.003 0.000 0.208 112 E C 1.728 178.297 176.600 -0.052 0.000 0.997 112 E CA -0.246 56.128 56.400 -0.043 0.000 0.961 112 E CB 0.455 30.142 29.700 -0.022 0.000 1.030 112 E HN 0.401 nan 8.360 nan 0.000 0.483 113 K N 1.659 121.951 120.400 -0.179 0.000 2.009 113 K HA -0.204 4.115 4.320 -0.003 0.000 0.210 113 K C 1.542 178.124 176.600 -0.030 0.000 1.049 113 K CA 1.613 57.775 56.287 -0.209 0.000 0.929 113 K CB 0.077 32.250 32.500 -0.544 0.000 0.714 113 K HN -0.012 nan 8.250 nan 0.000 0.440 114 D N 0.166 120.533 120.400 -0.055 0.000 2.087 114 D HA -0.105 4.534 4.640 -0.003 0.000 0.192 114 D C -0.855 175.469 176.300 0.040 0.000 0.993 114 D CA 1.530 55.529 54.000 -0.003 0.000 0.828 114 D CB -1.125 39.662 40.800 -0.022 0.000 0.968 114 D HN 0.263 nan 8.370 nan 0.000 0.448 115 P HA -0.168 nan 4.420 nan 0.000 0.216 115 P C 1.533 178.888 177.300 0.092 0.000 1.150 115 P CA 1.099 64.230 63.100 0.052 0.000 0.837 115 P CB -0.335 31.391 31.700 0.044 0.000 0.786 116 Y N 0.486 120.790 120.300 0.006 0.000 2.145 116 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 116 Y C 2.283 178.227 175.900 0.072 0.000 1.145 116 Y CA 1.503 59.627 58.100 0.041 0.000 1.148 116 Y CB -0.862 37.622 38.460 0.039 0.000 0.981 116 Y HN -0.220 nan 8.280 nan 0.000 0.507 117 I N 0.248 120.917 120.570 0.164 0.000 2.315 117 I HA -0.274 3.894 4.170 -0.003 0.000 0.248 117 I C 2.389 178.523 176.117 0.027 0.000 1.117 117 I CA 1.925 63.287 61.300 0.104 0.000 1.404 117 I CB -0.283 37.802 38.000 0.142 0.000 1.071 117 I HN 0.172 nan 8.210 nan 0.000 0.419 118 K N 0.159 120.573 120.400 0.023 0.000 2.166 118 K HA 0.031 4.349 4.320 -0.003 0.000 0.201 118 K C 1.819 178.416 176.600 -0.005 0.000 1.052 118 K CA 1.293 57.588 56.287 0.013 0.000 0.969 118 K CB 0.235 32.744 32.500 0.016 0.000 0.761 118 K HN 0.037 nan 8.250 nan 0.000 0.459 119 S N -0.571 115.117 115.700 -0.020 0.000 2.524 119 S HA 0.284 4.752 4.470 -0.003 0.000 0.222 119 S C 1.492 176.062 174.600 -0.050 0.000 1.040 119 S CA -0.180 58.007 58.200 -0.022 0.000 0.915 119 S CB 0.322 63.520 63.200 -0.004 0.000 0.831 119 S HN 0.189 nan 8.310 nan 0.000 0.492 120 I N 0.477 120.977 120.570 -0.117 0.000 2.899 120 I HA 0.099 4.267 4.170 -0.003 0.000 0.257 120 I C 1.983 177.955 176.117 -0.241 0.000 1.115 120 I CA 0.312 61.508 61.300 -0.173 0.000 1.451 120 I CB -0.087 37.791 38.000 -0.203 0.000 1.251 120 I HN 0.168 nan 8.210 nan 0.000 0.456 121 L N 2.490 123.479 121.223 -0.391 0.000 2.017 121 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 121 L C -0.668 176.148 176.870 -0.090 0.000 1.073 121 L CA 2.465 57.117 54.840 -0.314 0.000 0.745 121 L CB -1.642 40.250 42.059 -0.278 0.000 0.894 121 L HN 0.033 nan 8.230 nan 0.000 0.432 122 P HA -0.131 nan 4.420 nan 0.000 0.215 122 P C 1.648 179.018 177.300 0.117 0.000 1.157 122 P CA 1.963 65.162 63.100 0.166 0.000 0.874 122 P CB -0.459 31.325 31.700 0.139 0.000 0.790 123 G N -0.178 108.637 108.800 0.026 0.000 2.422 123 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.218 123 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.218 123 G C 1.483 176.332 174.900 -0.084 0.000 1.146 123 G CA 0.636 45.728 45.100 -0.013 0.000 0.769 123 G HN 0.206 nan 8.290 nan 0.000 0.547 124 E N 0.539 120.682 120.200 -0.096 0.000 2.047 124 E HA -0.003 4.346 4.350 -0.003 0.000 0.191 124 E C 2.718 179.251 176.600 -0.111 0.000 0.987 124 E CA 0.361 56.695 56.400 -0.109 0.000 0.799 124 E CB -0.463 29.216 29.700 -0.035 0.000 0.752 124 E HN 0.435 nan 8.360 nan 0.000 0.449 125 L N 0.700 121.832 121.223 -0.152 0.000 2.083 125 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 125 L C 2.515 179.004 176.870 -0.636 0.000 1.083 125 L CA 1.078 55.717 54.840 -0.336 0.000 0.752 125 L CB -0.566 41.132 42.059 -0.601 0.000 0.899 125 L HN 0.058 nan 8.230 nan 0.000 0.433 126 A N 0.253 122.735 122.820 -0.563 0.000 1.978 126 A HA -0.234 4.085 4.320 -0.003 0.000 0.220 126 A C 2.306 179.753 177.584 -0.228 0.000 1.170 126 A CA 1.734 53.593 52.037 -0.296 0.000 0.636 126 A CB -0.330 18.696 19.000 0.044 0.000 0.810 126 A HN 0.344 nan 8.150 nan 0.000 0.448 127 K N -1.133 119.078 120.400 -0.315 0.000 2.057 127 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 127 K C 1.565 177.859 176.600 -0.511 0.000 1.049 127 K CA 1.775 57.802 56.287 -0.435 0.000 0.931 127 K CB -0.385 31.744 32.500 -0.618 0.000 0.714 127 K HN 0.563 nan 8.250 nan 0.000 0.440 128 F N 1.027 120.792 119.950 -0.308 0.000 2.146 128 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 128 F C 2.509 178.214 175.800 -0.158 0.000 1.096 128 F CA 0.952 58.774 58.000 -0.298 0.000 1.275 128 F CB -0.223 38.629 39.000 -0.247 0.000 1.008 128 F HN 0.048 nan 8.300 nan 0.000 0.480 129 E N 1.213 121.401 120.200 -0.021 0.000 2.085 129 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 129 E C 2.101 178.734 176.600 0.055 0.000 0.994 129 E CA 1.657 58.076 56.400 0.032 0.000 0.801 129 E CB -0.194 29.540 29.700 0.057 0.000 0.743 129 E HN 0.281 nan 8.360 nan 0.000 0.453 130 K N -0.601 119.800 120.400 0.001 0.000 2.057 130 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 130 K C 2.083 178.695 176.600 0.020 0.000 1.050 130 K CA 1.165 57.455 56.287 0.004 0.000 0.935 130 K CB -0.207 32.272 32.500 -0.036 0.000 0.715 130 K HN 0.182 nan 8.250 nan 0.000 0.439 131 L N 1.256 122.469 121.223 -0.016 0.000 2.027 131 L HA -0.109 4.229 4.340 -0.003 0.000 0.206 131 L C 2.112 179.154 176.870 0.288 0.000 1.074 131 L CA 1.247 56.121 54.840 0.057 0.000 0.745 131 L CB -0.671 41.247 42.059 -0.236 0.000 0.898 131 L HN 0.247 nan 8.230 nan 0.000 0.433 132 L N -0.129 121.284 121.223 0.317 0.000 2.127 132 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 132 L C 2.365 179.338 176.870 0.171 0.000 1.089 132 L CA 1.981 56.998 54.840 0.296 0.000 0.757 132 L CB -0.982 41.171 42.059 0.157 0.000 0.899 132 L HN 0.274 nan 8.230 nan 0.000 0.434 133 A N -1.509 121.388 122.820 0.128 0.000 2.172 133 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 133 A C 2.254 179.874 177.584 0.061 0.000 1.154 133 A CA 1.587 53.674 52.037 0.083 0.000 0.701 133 A CB -1.162 17.878 19.000 0.066 0.000 0.789 133 A HN 0.642 nan 8.150 nan 0.000 0.465 134 T N -2.391 112.208 114.554 0.075 0.000 2.915 134 T HA 0.020 4.368 4.350 -0.003 0.000 0.269 134 T C 0.949 175.623 174.700 -0.043 0.000 1.071 134 T CA 0.733 62.836 62.100 0.005 0.000 1.132 134 T CB -0.113 68.741 68.868 -0.022 0.000 0.878 134 T HN 0.421 nan 8.240 nan 0.000 0.479 135 R N 0.075 120.566 120.500 -0.014 0.000 2.534 135 R HA 0.550 4.888 4.340 -0.003 0.000 0.301 135 R C 0.876 177.177 176.300 0.001 0.000 0.961 135 R CA -0.074 56.005 56.100 -0.034 0.000 0.871 135 R CB 1.532 31.799 30.300 -0.054 0.000 1.170 135 R HN 0.279 nan 8.270 nan 0.000 0.446 136 G N 2.904 111.700 108.800 -0.007 0.000 2.296 136 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.282 136 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.282 136 G C 0.169 175.079 174.900 0.017 0.000 1.014 136 G CA 0.620 45.723 45.100 0.004 0.000 0.812 136 G HN 0.930 nan 8.290 nan 0.000 0.508 137 N N -1.842 116.869 118.700 0.018 0.000 2.713 137 N HA -0.262 4.476 4.740 -0.003 0.000 0.251 137 N C 1.694 177.233 175.510 0.048 0.000 1.117 137 N CA 2.397 55.465 53.050 0.029 0.000 0.770 137 N CB -1.288 37.214 38.487 0.025 0.000 1.137 137 N HN 2.200 nan 8.380 nan 0.000 0.566 138 G N -0.385 108.448 108.800 0.056 0.000 2.168 138 G HA2 -0.385 3.574 3.960 -0.003 0.000 0.257 138 G HA3 -0.385 3.574 3.960 -0.003 0.000 0.257 138 G C 0.822 175.775 174.900 0.089 0.000 0.997 138 G CA 0.962 46.108 45.100 0.075 0.000 0.708 138 G HN 0.491 nan 8.290 nan 0.000 0.520 139 R N -0.560 119.982 120.500 0.069 0.000 2.334 139 R HA 0.306 4.644 4.340 -0.003 0.000 0.216 139 R C 1.561 177.897 176.300 0.061 0.000 0.905 139 R CA 0.690 56.830 56.100 0.067 0.000 1.064 139 R CB 0.078 30.404 30.300 0.043 0.000 1.046 139 R HN 0.446 nan 8.270 nan 0.000 0.508 140 N N -1.196 117.545 118.700 0.068 0.000 2.504 140 N HA 0.348 5.086 4.740 -0.003 0.000 0.115 140 N C -0.552 175.022 175.510 0.107 0.000 1.699 140 N CA 0.007 53.084 53.050 0.045 0.000 1.209 140 N CB 0.330 38.821 38.487 0.007 0.000 0.989 140 N HN -0.123 nan 8.380 nan 0.000 0.366 141 L N 0.892 122.157 121.223 0.070 0.000 2.260 141 L HA 0.496 4.834 4.340 -0.003 0.000 0.265 141 L C 1.541 178.420 176.870 0.014 0.000 1.015 141 L CA -0.752 54.151 54.840 0.106 0.000 0.826 141 L CB 1.314 43.364 42.059 -0.015 0.000 1.373 141 L HN 0.284 nan 8.230 nan 0.000 0.450 142 I N 0.251 120.759 120.570 -0.102 0.000 2.264 142 I HA -0.249 3.919 4.170 -0.003 0.000 0.248 142 I C 1.786 177.901 176.117 -0.004 0.000 1.111 142 I CA 1.690 62.860 61.300 -0.217 0.000 1.382 142 I CB 0.011 37.663 38.000 -0.579 0.000 1.060 142 I HN 0.451 nan 8.210 nan 0.000 0.418 143 L N -0.523 120.689 121.223 -0.017 0.000 2.607 143 L HA 0.271 4.610 4.340 -0.003 0.000 0.228 143 L C 1.263 178.128 176.870 -0.007 0.000 1.123 143 L CA 0.404 55.254 54.840 0.017 0.000 0.890 143 L CB 0.072 42.135 42.059 0.006 0.000 1.103 143 L HN 0.498 nan 8.230 nan 0.000 0.468 144 G N 0.346 109.141 108.800 -0.008 0.000 2.952 144 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.226 144 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.226 144 G C 0.130 175.019 174.900 -0.018 0.000 1.462 144 G CA 0.074 45.169 45.100 -0.009 0.000 1.157 144 G HN 0.129 nan 8.290 nan 0.000 0.544 145 D N 1.844 122.231 120.400 -0.023 0.000 2.354 145 D HA 0.186 4.824 4.640 -0.003 0.000 0.209 145 D C 0.746 177.022 176.300 -0.041 0.000 1.015 145 D CA 0.732 54.714 54.000 -0.030 0.000 0.867 145 D CB 0.358 41.144 40.800 -0.024 0.000 0.933 145 D HN 0.389 nan 8.370 nan 0.000 0.520 146 K N 0.893 121.269 120.400 -0.040 0.000 2.244 146 K HA 0.390 4.708 4.320 -0.003 0.000 0.260 146 K C -0.220 176.336 176.600 -0.073 0.000 0.951 146 K CA -0.809 55.450 56.287 -0.047 0.000 0.826 146 K CB 2.831 35.315 32.500 -0.027 0.000 1.108 146 K HN -0.075 nan 8.250 nan 0.000 0.433 147 I N 1.995 122.504 120.570 -0.103 0.000 2.638 147 I HA 0.013 4.181 4.170 -0.003 0.000 0.286 147 I C 0.001 176.032 176.117 -0.142 0.000 1.088 147 I CA 0.649 61.846 61.300 -0.172 0.000 1.397 147 I CB 0.751 38.614 38.000 -0.228 0.000 1.414 147 I HN 0.813 nan 8.210 nan 0.000 0.566 148 S N 4.429 120.009 115.700 -0.200 0.000 2.697 148 S HA 0.298 4.766 4.470 -0.003 0.000 0.289 148 S C 0.420 174.958 174.600 -0.104 0.000 1.149 148 S CA -0.399 57.736 58.200 -0.108 0.000 0.850 148 S CB 0.853 63.959 63.200 -0.156 0.000 1.151 148 S HN 0.714 nan 8.310 nan 0.000 0.491 149 Y N -0.347 120.029 120.300 0.126 0.000 2.333 149 Y HA 0.229 4.778 4.550 -0.003 0.000 0.290 149 Y C 2.238 178.232 175.900 0.158 0.000 1.144 149 Y CA 0.892 59.191 58.100 0.332 0.000 1.228 149 Y CB -1.084 37.612 38.460 0.393 0.000 0.985 149 Y HN 0.719 nan 8.280 nan 0.000 0.542 150 A N 1.048 123.551 122.820 -0.528 0.000 2.019 150 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 150 A C 1.862 179.291 177.584 -0.258 0.000 1.164 150 A CA 1.736 53.522 52.037 -0.419 0.000 0.644 150 A CB -0.750 17.886 19.000 -0.608 0.000 0.805 150 A HN 0.586 nan 8.150 nan 0.000 0.449 151 D N -1.057 119.163 120.400 -0.300 0.000 2.144 151 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 151 D C 1.604 177.881 176.300 -0.038 0.000 0.984 151 D CA 1.432 55.331 54.000 -0.169 0.000 0.834 151 D CB -0.315 40.295 40.800 -0.317 0.000 0.955 151 D HN 0.719 nan 8.370 nan 0.000 0.465 152 Y N 1.450 121.822 120.300 0.120 0.000 2.200 152 Y HA -0.095 4.454 4.550 -0.003 0.000 0.290 152 Y C 2.668 178.669 175.900 0.167 0.000 1.137 152 Y CA 0.759 58.962 58.100 0.172 0.000 1.163 152 Y CB -0.290 38.258 38.460 0.148 0.000 0.988 152 Y HN -0.082 nan 8.280 nan 0.000 0.518 153 A N 0.123 123.090 122.820 0.245 0.000 1.877 153 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 153 A C 2.138 179.765 177.584 0.072 0.000 1.186 153 A CA 1.669 53.781 52.037 0.125 0.000 0.620 153 A CB -1.011 18.053 19.000 0.106 0.000 0.822 153 A HN 0.433 nan 8.150 nan 0.000 0.443 154 L N -1.170 120.088 121.223 0.057 0.000 2.046 154 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 154 L C 2.226 179.222 176.870 0.211 0.000 1.077 154 L CA 2.228 57.067 54.840 -0.001 0.000 0.747 154 L CB -0.762 41.177 42.059 -0.200 0.000 0.896 154 L HN 0.491 nan 8.230 nan 0.000 0.432 155 F N 0.324 120.417 119.950 0.238 0.000 2.091 155 F HA -0.326 4.199 4.527 -0.003 0.000 0.299 155 F C 2.483 178.347 175.800 0.106 0.000 1.103 155 F CA 1.792 59.908 58.000 0.193 0.000 1.228 155 F CB -0.028 38.989 39.000 0.029 0.000 0.984 155 F HN 0.282 nan 8.300 nan 0.000 0.477 156 E N 0.807 120.924 120.200 -0.138 0.000 2.077 156 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 156 E C 1.939 178.459 176.600 -0.133 0.000 0.989 156 E CA 1.745 57.987 56.400 -0.263 0.000 0.800 156 E CB -0.364 29.266 29.700 -0.117 0.000 0.746 156 E HN 0.444 nan 8.360 nan 0.000 0.452 157 E N -0.056 120.115 120.200 -0.048 0.000 2.110 157 E HA -0.090 4.259 4.350 -0.003 0.000 0.193 157 E C 2.009 178.654 176.600 0.074 0.000 0.988 157 E CA 1.098 57.502 56.400 0.007 0.000 0.804 157 E CB -0.250 29.413 29.700 -0.061 0.000 0.745 157 E HN 0.382 nan 8.360 nan 0.000 0.458 158 L N -0.023 121.238 121.223 0.063 0.000 2.093 158 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 158 L C 2.130 179.111 176.870 0.186 0.000 1.085 158 L CA 1.475 56.406 54.840 0.152 0.000 0.755 158 L CB -0.346 41.895 42.059 0.303 0.000 0.904 158 L HN 0.159 nan 8.230 nan 0.000 0.435 159 D N 0.023 120.508 120.400 0.143 0.000 2.097 159 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 159 D C 2.204 178.512 176.300 0.013 0.000 0.984 159 D CA 1.535 55.604 54.000 0.116 0.000 0.826 159 D CB 0.172 40.869 40.800 -0.170 0.000 0.973 159 D HN 0.156 nan 8.370 nan 0.000 0.460 160 V N -1.560 118.318 119.914 -0.060 0.000 2.515 160 V HA -0.176 3.942 4.120 -0.003 0.000 0.250 160 V C 1.761 177.745 176.094 -0.184 0.000 1.058 160 V CA 1.762 63.973 62.300 -0.147 0.000 1.064 160 V CB -1.055 30.584 31.823 -0.306 0.000 0.675 160 V HN 0.229 nan 8.190 nan 0.000 0.461 161 H N 0.127 119.135 119.070 -0.103 0.000 2.462 161 H HA 0.072 4.626 4.556 -0.003 0.000 0.292 161 H C 2.438 177.791 175.328 0.041 0.000 1.049 161 H CA 1.810 57.860 56.048 0.004 0.000 1.334 161 H CB -0.044 29.733 29.762 0.025 0.000 1.404 161 H HN 0.504 nan 8.280 nan 0.000 0.544 162 Q N -0.179 119.675 119.800 0.089 0.000 2.230 162 Q HA -0.062 4.276 4.340 -0.003 0.000 0.202 162 Q C 1.998 178.003 176.000 0.008 0.000 0.963 162 Q CA 0.834 56.648 55.803 0.018 0.000 0.866 162 Q CB 0.175 28.867 28.738 -0.076 0.000 0.931 162 Q HN 0.520 nan 8.270 nan 0.000 0.452 163 I N 0.319 120.899 120.570 0.016 0.000 2.179 163 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 163 I C 2.227 178.373 176.117 0.049 0.000 1.088 163 I CA 0.755 62.068 61.300 0.022 0.000 1.357 163 I CB -0.137 37.875 38.000 0.020 0.000 1.051 163 I HN 0.206 nan 8.210 nan 0.000 0.409 164 L N 0.373 121.641 121.223 0.076 0.000 2.056 164 L HA -0.085 4.254 4.340 -0.003 0.000 0.207 164 L C 0.603 177.543 176.870 0.117 0.000 1.078 164 L CA 1.833 56.748 54.840 0.125 0.000 0.749 164 L CB -0.087 42.078 42.059 0.177 0.000 0.901 164 L HN 0.209 nan 8.230 nan 0.000 0.433 165 D N -2.077 118.390 120.400 0.113 0.000 2.330 165 D HA 0.259 4.897 4.640 -0.003 0.000 0.249 165 D C -2.079 174.243 176.300 0.038 0.000 1.306 165 D CA -2.043 52.020 54.000 0.104 0.000 0.956 165 D CB 1.331 42.227 40.800 0.160 0.000 1.261 165 D HN -0.118 nan 8.370 nan 0.000 0.544 166 P HA -0.128 nan 4.420 nan 0.000 0.218 166 P C 0.173 177.280 177.300 -0.322 0.000 1.146 166 P CA 1.302 64.264 63.100 -0.230 0.000 0.820 166 P CB 0.087 31.572 31.700 -0.358 0.000 0.778 167 H N -2.676 116.419 119.070 0.042 0.000 2.520 167 H HA 0.105 4.660 4.556 -0.002 0.000 0.284 167 H C 1.739 177.100 175.328 0.055 0.000 1.037 167 H CA -0.099 55.970 56.048 0.035 0.000 1.168 167 H CB -0.721 29.054 29.762 0.021 0.000 1.497 167 H HN 0.283 nan 8.280 nan 0.000 0.547 168 C N -0.240 119.154 119.300 0.157 0.000 2.419 168 C HA -0.014 4.445 4.460 -0.003 0.000 0.283 168 C C 1.705 176.850 174.990 0.258 0.000 1.373 168 C CA 0.217 59.350 59.018 0.193 0.000 1.781 168 C CB -1.106 26.753 27.740 0.198 0.000 1.886 168 C HN 0.523 nan 8.230 nan 0.000 0.520 169 L N 0.817 122.164 121.223 0.208 0.000 2.653 169 L HA 0.164 4.503 4.340 -0.003 0.000 0.231 169 L C 1.613 178.567 176.870 0.140 0.000 1.153 169 L CA 0.121 55.126 54.840 0.275 0.000 0.933 169 L CB -0.609 41.564 42.059 0.189 0.000 1.175 169 L HN 0.178 nan 8.230 nan 0.000 0.473 170 D N 1.849 122.282 120.400 0.056 0.000 2.104 170 D HA -0.197 4.441 4.640 -0.003 0.000 0.194 170 D C 2.026 178.252 176.300 -0.123 0.000 0.994 170 D CA 1.355 55.352 54.000 -0.005 0.000 0.830 170 D CB 0.122 40.929 40.800 0.011 0.000 0.959 170 D HN 0.406 nan 8.370 nan 0.000 0.452 171 K N -0.181 120.007 120.400 -0.353 0.000 2.487 171 K HA 0.003 4.321 4.320 -0.003 0.000 0.192 171 K C -0.179 176.045 176.600 -0.627 0.000 1.027 171 K CA 0.140 56.097 56.287 -0.550 0.000 1.054 171 K CB -0.108 31.961 32.500 -0.719 0.000 0.824 171 K HN 0.102 nan 8.250 nan 0.000 0.510 172 F N 2.219 122.196 119.950 0.046 0.000 2.449 172 F HA 0.298 4.822 4.527 -0.004 0.000 0.344 172 F C -1.738 174.102 175.800 0.066 0.000 1.180 172 F CA -2.462 55.571 58.000 0.055 0.000 1.209 172 F CB 1.558 40.596 39.000 0.062 0.000 1.440 172 F HN -0.113 nan 8.300 nan 0.000 0.526 173 P HA -0.154 nan 4.420 nan 0.000 0.218 173 P C 1.613 179.008 177.300 0.158 0.000 1.149 173 P CA 1.314 64.495 63.100 0.135 0.000 0.817 173 P CB 0.537 32.290 31.700 0.088 0.000 0.785 174 L N -1.106 120.221 121.223 0.173 0.000 2.056 174 L HA -0.113 4.226 4.340 -0.003 0.000 0.207 174 L C 2.830 179.825 176.870 0.208 0.000 1.078 174 L CA 1.203 56.143 54.840 0.166 0.000 0.749 174 L CB -1.001 41.142 42.059 0.141 0.000 0.901 174 L HN -0.111 nan 8.230 nan 0.000 0.433 175 L N -0.106 121.244 121.223 0.210 0.000 2.056 175 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 175 L C 2.705 179.754 176.870 0.299 0.000 1.078 175 L CA 1.291 56.266 54.840 0.224 0.000 0.749 175 L CB -0.506 41.644 42.059 0.151 0.000 0.901 175 L HN 0.261 nan 8.230 nan 0.000 0.433 176 K N 0.270 120.815 120.400 0.243 0.000 2.026 176 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 176 K C 1.970 178.699 176.600 0.215 0.000 1.048 176 K CA 1.542 57.948 56.287 0.198 0.000 0.929 176 K CB -0.000 32.584 32.500 0.140 0.000 0.713 176 K HN 0.065 nan 8.250 nan 0.000 0.439 177 V N 1.060 121.090 119.914 0.194 0.000 2.453 177 V HA -0.186 3.933 4.120 -0.003 0.000 0.247 177 V C 1.997 178.185 176.094 0.156 0.000 1.048 177 V CA 1.681 64.071 62.300 0.150 0.000 1.049 177 V CB -0.609 31.284 31.823 0.117 0.000 0.672 177 V HN 0.360 nan 8.190 nan 0.000 0.457 178 F N 1.242 121.240 119.950 0.079 0.000 2.102 178 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 178 F C 2.475 178.308 175.800 0.056 0.000 1.105 178 F CA 2.364 60.386 58.000 0.037 0.000 1.239 178 F CB -0.574 38.449 39.000 0.038 0.000 0.991 178 F HN 0.338 nan 8.300 nan 0.000 0.474 179 H N -0.520 118.670 119.070 0.199 0.000 2.319 179 H HA -0.225 4.330 4.556 -0.002 0.000 0.299 179 H C 2.311 177.633 175.328 -0.010 0.000 1.092 179 H CA 2.227 58.384 56.048 0.181 0.000 1.302 179 H CB -0.296 29.650 29.762 0.307 0.000 1.373 179 H HN 0.365 nan 8.280 nan 0.000 0.497 180 Q N 0.614 120.548 119.800 0.224 0.000 2.119 180 Q HA -0.112 4.227 4.340 -0.003 0.000 0.201 180 Q C 2.530 178.461 176.000 -0.116 0.000 0.972 180 Q CA 1.598 57.471 55.803 0.117 0.000 0.847 180 Q CB -0.232 28.584 28.738 0.130 0.000 0.903 180 Q HN 0.468 nan 8.270 nan 0.000 0.433 181 R N -0.963 119.420 120.500 -0.195 0.000 2.083 181 R HA -0.129 4.209 4.340 -0.003 0.000 0.237 181 R C 1.932 177.960 176.300 -0.454 0.000 1.137 181 R CA 1.773 57.706 56.100 -0.278 0.000 0.951 181 R CB -0.112 30.023 30.300 -0.276 0.000 0.851 181 R HN 0.306 nan 8.270 nan 0.000 0.434 182 M N 0.550 119.697 119.600 -0.754 0.000 2.132 182 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 182 M C 2.177 177.897 176.300 -0.967 0.000 1.065 182 M CA 1.511 56.188 55.300 -1.038 0.000 1.122 182 M CB -0.674 30.934 32.600 -1.652 0.000 1.365 182 M HN 0.134 nan 8.290 nan 0.000 0.411 183 K N 0.168 120.076 120.400 -0.820 0.000 2.211 183 K HA -0.169 4.149 4.320 -0.003 0.000 0.203 183 K C 0.958 177.451 176.600 -0.177 0.000 1.050 183 K CA 1.171 57.251 56.287 -0.344 0.000 0.945 183 K CB 0.111 32.583 32.500 -0.047 0.000 0.732 183 K HN 0.201 nan 8.250 nan 0.000 0.451 184 D N 0.530 120.814 120.400 -0.193 0.000 2.347 184 D HA -0.030 4.609 4.640 -0.003 0.000 0.215 184 D C 0.001 176.228 176.300 -0.123 0.000 0.976 184 D CA 0.440 54.370 54.000 -0.117 0.000 0.884 184 D CB 0.073 40.814 40.800 -0.099 0.000 0.915 184 D HN 0.118 nan 8.370 nan 0.000 0.526 185 R N 1.268 121.660 120.500 -0.179 0.000 2.484 185 R HA 0.031 4.370 4.340 -0.003 0.000 0.293 185 R C -1.467 174.782 176.300 -0.084 0.000 1.023 185 R CA -0.865 55.150 56.100 -0.142 0.000 1.037 185 R CB 0.335 30.525 30.300 -0.183 0.000 0.951 185 R HN -0.017 nan 8.270 nan 0.000 0.418 186 P HA -0.229 nan 4.420 nan 0.000 0.215 186 P C 0.358 177.653 177.300 -0.007 0.000 1.157 186 P CA 1.567 64.650 63.100 -0.028 0.000 0.874 186 P CB 0.219 31.904 31.700 -0.025 0.000 0.790 187 K N -0.868 119.524 120.400 -0.014 0.000 2.148 187 K HA -0.014 4.305 4.320 -0.003 0.000 0.204 187 K C 2.098 178.727 176.600 0.048 0.000 1.050 187 K CA 0.974 57.265 56.287 0.006 0.000 0.942 187 K CB -0.522 31.962 32.500 -0.026 0.000 0.724 187 K HN 0.169 nan 8.250 nan 0.000 0.446 188 L N 1.039 122.279 121.223 0.028 0.000 2.179 188 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 188 L C 2.577 179.530 176.870 0.138 0.000 1.096 188 L CA 0.919 55.821 54.840 0.104 0.000 0.779 188 L CB -0.333 41.734 42.059 0.013 0.000 0.922 188 L HN 0.173 nan 8.230 nan 0.000 0.443 189 K N 0.883 121.316 120.400 0.055 0.000 2.002 189 K HA -0.269 4.049 4.320 -0.003 0.000 0.209 189 K C 2.047 178.692 176.600 0.074 0.000 1.048 189 K CA 1.900 58.219 56.287 0.052 0.000 0.930 189 K CB -0.032 32.476 32.500 0.013 0.000 0.714 189 K HN 0.254 nan 8.250 nan 0.000 0.438 190 E N -0.499 119.747 120.200 0.076 0.000 2.058 190 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 190 E C 2.020 178.684 176.600 0.107 0.000 0.997 190 E CA 1.430 57.875 56.400 0.075 0.000 0.801 190 E CB -0.320 29.422 29.700 0.070 0.000 0.746 190 E HN 0.485 nan 8.360 nan 0.000 0.450 191 Y N 0.499 120.818 120.300 0.030 0.000 2.181 191 Y HA -0.273 4.275 4.550 -0.003 0.000 0.288 191 Y C 2.336 178.267 175.900 0.053 0.000 1.146 191 Y CA 1.886 60.011 58.100 0.042 0.000 1.164 191 Y CB -0.358 38.135 38.460 0.055 0.000 0.982 191 Y HN 0.193 nan 8.280 nan 0.000 0.515 192 C N 0.660 119.999 119.300 0.065 0.000 2.435 192 C HA -0.119 4.339 4.460 -0.003 0.000 0.279 192 C C 2.481 177.439 174.990 -0.054 0.000 1.321 192 C CA 1.228 60.239 59.018 -0.012 0.000 1.752 192 C CB -1.001 26.831 27.740 0.153 0.000 1.959 192 C HN 0.621 nan 8.230 nan 0.000 0.500 193 E N 0.828 121.017 120.200 -0.019 0.000 2.072 193 E HA -0.185 4.164 4.350 -0.003 0.000 0.191 193 E C 2.165 178.731 176.600 -0.056 0.000 0.985 193 E CA 1.101 57.489 56.400 -0.020 0.000 0.801 193 E CB -0.058 29.643 29.700 0.002 0.000 0.750 193 E HN 0.605 nan 8.360 nan 0.000 0.452 194 K N 0.429 120.777 120.400 -0.087 0.000 2.097 194 K HA -0.117 4.201 4.320 -0.003 0.000 0.205 194 K C 2.228 178.735 176.600 -0.155 0.000 1.050 194 K CA 0.785 57.010 56.287 -0.103 0.000 0.938 194 K CB -0.061 32.385 32.500 -0.091 0.000 0.718 194 K HN -0.043 nan 8.250 nan 0.000 0.442 195 R N 1.182 121.521 120.500 -0.268 0.000 2.081 195 R HA -0.154 4.185 4.340 -0.003 0.000 0.235 195 R C 1.686 177.909 176.300 -0.127 0.000 1.131 195 R CA 1.685 57.629 56.100 -0.261 0.000 0.960 195 R CB -0.031 30.031 30.300 -0.396 0.000 0.856 195 R HN 0.167 nan 8.270 nan 0.000 0.436 196 D N -0.128 120.215 120.400 -0.095 0.000 2.117 196 D HA -0.107 4.532 4.640 -0.003 0.000 0.198 196 D C 1.676 177.953 176.300 -0.038 0.000 0.982 196 D CA 1.334 55.304 54.000 -0.048 0.000 0.828 196 D CB 0.040 40.825 40.800 -0.026 0.000 0.967 196 D HN 0.382 nan 8.370 nan 0.000 0.464 197 A N 1.037 123.832 122.820 -0.041 0.000 1.940 197 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 197 A C 2.191 179.757 177.584 -0.028 0.000 1.176 197 A CA 2.041 54.061 52.037 -0.029 0.000 0.631 197 A CB -0.414 18.569 19.000 -0.028 0.000 0.814 197 A HN 0.250 nan 8.150 nan 0.000 0.446 198 A N -1.433 121.364 122.820 -0.039 0.000 2.208 198 A HA 0.248 4.567 4.320 -0.003 0.000 0.209 198 A C 0.952 178.520 177.584 -0.026 0.000 1.161 198 A CA 0.624 52.642 52.037 -0.031 0.000 0.782 198 A CB -0.389 18.590 19.000 -0.036 0.000 0.816 198 A HN 0.459 nan 8.150 nan 0.000 0.477 199 K N -0.211 120.172 120.400 -0.029 0.000 3.278 199 K HA -0.128 4.191 4.320 -0.003 0.000 0.270 199 K C -0.515 176.075 176.600 -0.018 0.000 0.955 199 K CA 0.448 56.722 56.287 -0.022 0.000 0.723 199 K CB -1.915 30.575 32.500 -0.017 0.000 1.382 199 K HN 0.275 nan 8.250 nan 0.000 0.461 200 V N 1.729 121.630 119.914 -0.022 0.000 2.557 200 V HA -0.009 4.110 4.120 -0.003 0.000 0.301 200 V C -1.387 174.711 176.094 0.006 0.000 1.026 200 V CA -0.755 61.543 62.300 -0.004 0.000 1.137 200 V CB 0.136 31.957 31.823 -0.003 0.000 0.917 200 V HN 0.252 nan 8.190 nan 0.000 0.484 201 P HA 0.108 nan 4.420 nan 0.000 0.268 201 P C 0.895 178.217 177.300 0.037 0.000 1.204 201 P CA -0.036 63.067 63.100 0.006 0.000 0.768 201 P CB 0.769 32.465 31.700 -0.006 0.000 0.842 202 V N 2.533 122.467 119.914 0.033 0.000 2.358 202 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 202 V C 0.863 177.030 176.094 0.120 0.000 1.047 202 V CA 1.819 64.168 62.300 0.082 0.000 1.035 202 V CB -0.944 30.935 31.823 0.093 0.000 0.658 202 V HN 0.626 nan 8.190 nan 0.000 0.452 203 N N -1.141 117.582 118.700 0.039 0.000 2.577 203 N HA 0.533 5.271 4.740 -0.003 0.000 0.285 203 N C 0.855 176.362 175.510 -0.005 0.000 1.309 203 N CA 0.124 53.188 53.050 0.023 0.000 0.798 203 N CB 1.394 39.732 38.487 -0.248 0.000 1.463 203 N HN 0.019 nan 8.380 nan 0.000 0.518 204 G N -0.482 108.374 108.800 0.093 0.000 2.712 204 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.212 204 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.212 204 G C 0.623 175.511 174.900 -0.021 0.000 1.142 204 G CA 0.349 45.470 45.100 0.036 0.000 0.789 204 G HN 0.692 nan 8.290 nan 0.000 0.535 205 N N -0.561 118.073 118.700 -0.110 0.000 2.203 205 N HA 0.203 4.942 4.740 -0.003 0.000 0.207 205 N C 1.468 176.851 175.510 -0.211 0.000 1.130 205 N CA 0.405 53.359 53.050 -0.160 0.000 0.861 205 N CB 0.069 38.431 38.487 -0.209 0.000 1.005 205 N HN 0.312 nan 8.380 nan 0.000 0.507 206 G N 0.203 108.883 108.800 -0.199 0.000 2.184 206 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.264 206 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.264 206 G C -0.284 174.457 174.900 -0.265 0.000 0.975 206 G CA 0.437 45.427 45.100 -0.183 0.000 0.642 206 G HN 0.495 nan 8.290 nan 0.000 0.536 207 K N 0.859 121.008 120.400 -0.419 0.000 2.143 207 K HA 0.609 4.928 4.320 -0.003 0.000 0.272 207 K C 0.546 176.870 176.600 -0.460 0.000 1.001 207 K CA -0.039 55.856 56.287 -0.653 0.000 0.915 207 K CB 0.982 32.798 32.500 -1.139 0.000 1.047 207 K HN 0.718 nan 8.250 nan 0.000 0.458 208 Q N 0.000 119.620 119.800 -0.300 0.000 2.315 208 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 208 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 208 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481