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 2pbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAFEGIDG SGKTTQAKKL YEYLKQKGYF VSLYREPGGT KVGEVLREIL DATA SEQUENCE LTEELDERTE LLLFEASRSK LIEEKIIPDL KRDKVVILDR FVLSTIAYQG DATA SEQUENCE YGKGLDVEFI KNLNEFATRG VKPDITLLLD IPVDIALRRL KEKNRFENKE DATA SEQUENCE FLEKVRKGFL ELAKEEENVV VIDASGEEEE VFKEILRALS GVLRV 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 L N 6.539 127.742 121.223 -0.033 0.000 2.349 2 L HA 0.814 5.152 4.340 -0.003 0.000 0.278 2 L C -1.800 175.024 176.870 -0.077 0.000 0.996 2 L CA -0.259 54.546 54.840 -0.058 0.000 0.825 2 L CB 1.468 43.484 42.059 -0.072 0.000 1.243 2 L HN 0.778 nan 8.230 nan 0.000 0.412 3 I N 5.134 125.654 120.570 -0.083 0.000 2.362 3 I HA 0.698 4.866 4.170 -0.003 0.000 0.289 3 I C -0.159 175.893 176.117 -0.108 0.000 0.994 3 I CA -0.614 60.620 61.300 -0.109 0.000 1.158 3 I CB 1.820 39.761 38.000 -0.097 0.000 1.315 3 I HN 0.774 nan 8.210 nan 0.000 0.451 4 A N 6.680 129.420 122.820 -0.133 0.000 2.318 4 A HA 0.763 5.081 4.320 -0.003 0.000 0.317 4 A C -1.056 176.481 177.584 -0.078 0.000 1.159 4 A CA -0.340 51.672 52.037 -0.042 0.000 0.799 4 A CB 0.532 19.564 19.000 0.052 0.000 1.194 4 A HN 0.519 nan 8.150 nan 0.000 0.479 5 F N 1.628 121.591 119.950 0.022 0.000 2.394 5 F HA 0.509 5.035 4.527 -0.002 0.000 0.340 5 F C 0.843 176.653 175.800 0.018 0.000 1.105 5 F CA 0.433 58.437 58.000 0.006 0.000 1.124 5 F CB 1.436 40.433 39.000 -0.005 0.000 1.145 5 F HN 0.523 nan 8.300 nan 0.000 0.505 6 E N 1.147 121.413 120.200 0.108 0.000 2.416 6 E HA 0.765 5.114 4.350 -0.003 0.000 0.273 6 E C -0.459 175.937 176.600 -0.341 0.000 0.935 6 E CA -1.002 55.386 56.400 -0.021 0.000 0.784 6 E CB 2.356 32.087 29.700 0.052 0.000 1.301 6 E HN 0.775 nan 8.360 nan 0.000 0.454 7 G N 0.442 108.753 108.800 -0.816 0.000 2.347 7 G HA2 0.129 4.087 3.960 -0.003 0.000 0.321 7 G HA3 0.129 4.087 3.960 -0.003 0.000 0.321 7 G C -0.491 174.179 174.900 -0.382 0.000 1.412 7 G CA -0.563 43.938 45.100 -0.998 0.000 0.990 7 G HN 0.570 nan 8.290 nan 0.000 0.637 8 I N -1.377 119.107 120.570 -0.143 0.000 3.194 8 I HA 0.496 4.665 4.170 -0.003 0.000 0.283 8 I C 0.034 176.256 176.117 0.176 0.000 1.199 8 I CA -0.463 60.958 61.300 0.201 0.000 1.328 8 I CB 0.248 38.314 38.000 0.111 0.000 1.404 8 I HN 0.467 nan 8.210 nan 0.000 0.618 9 D N 1.875 122.434 120.400 0.265 0.000 2.443 9 D HA 0.383 5.021 4.640 -0.003 0.000 0.239 9 D C 0.999 177.348 176.300 0.082 0.000 1.136 9 D CA 1.347 55.443 54.000 0.160 0.000 0.879 9 D CB 0.742 41.653 40.800 0.184 0.000 1.195 9 D HN 1.029 nan 8.370 nan 0.000 0.443 10 G N 1.038 109.859 108.800 0.035 0.000 2.176 10 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.253 10 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.253 10 G C 1.095 175.993 174.900 -0.004 0.000 0.979 10 G CA 0.541 45.645 45.100 0.006 0.000 0.641 10 G HN 0.613 nan 8.290 nan 0.000 0.530 11 S N -0.430 115.267 115.700 -0.005 0.000 2.562 11 S HA 0.421 4.889 4.470 -0.003 0.000 0.221 11 S C 2.076 176.664 174.600 -0.020 0.000 0.975 11 S CA 1.288 59.477 58.200 -0.019 0.000 0.918 11 S CB 0.306 63.480 63.200 -0.045 0.000 0.772 11 S HN 2.344 nan 8.310 nan 0.000 0.531 12 G N 1.590 110.371 108.800 -0.032 0.000 2.130 12 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.216 12 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.216 12 G C 0.657 175.495 174.900 -0.103 0.000 0.999 12 G CA 0.325 45.392 45.100 -0.055 0.000 0.686 12 G HN 0.507 nan 8.290 nan 0.000 0.515 13 K N -0.462 119.879 120.400 -0.099 0.000 2.032 13 K HA -0.089 4.229 4.320 -0.003 0.000 0.209 13 K C 2.583 178.979 176.600 -0.340 0.000 1.048 13 K CA 1.912 58.085 56.287 -0.190 0.000 0.927 13 K CB -0.313 32.153 32.500 -0.057 0.000 0.712 13 K HN 0.371 nan 8.250 nan 0.000 0.441 14 T N 0.678 115.110 114.554 -0.205 0.000 2.777 14 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 14 T C 1.997 176.561 174.700 -0.227 0.000 1.040 14 T CA 1.730 63.710 62.100 -0.200 0.000 1.141 14 T CB -0.335 68.461 68.868 -0.120 0.000 0.868 14 T HN 0.267 nan 8.240 nan 0.000 0.444 15 T N 2.161 116.601 114.554 -0.190 0.000 2.674 15 T HA -0.100 4.249 4.350 -0.003 0.000 0.265 15 T C 2.201 176.764 174.700 -0.228 0.000 1.039 15 T CA 0.922 62.917 62.100 -0.175 0.000 1.150 15 T CB -0.243 68.549 68.868 -0.127 0.000 0.864 15 T HN 0.258 nan 8.240 nan 0.000 0.427 16 Q N 0.741 120.383 119.800 -0.264 0.000 2.119 16 Q HA 0.068 4.406 4.340 -0.003 0.000 0.201 16 Q C 2.670 178.421 176.000 -0.415 0.000 0.972 16 Q CA 1.375 57.030 55.803 -0.246 0.000 0.847 16 Q CB -0.698 27.970 28.738 -0.117 0.000 0.903 16 Q HN 0.571 nan 8.270 nan 0.000 0.433 17 A N 1.014 123.365 122.820 -0.782 0.000 1.902 17 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 17 A C 2.133 179.604 177.584 -0.187 0.000 1.181 17 A CA 1.720 53.348 52.037 -0.680 0.000 0.623 17 A CB -0.242 18.379 19.000 -0.633 0.000 0.818 17 A HN 0.143 nan 8.150 nan 0.000 0.443 18 K N 0.182 120.469 120.400 -0.188 0.000 2.057 18 K HA -0.034 4.285 4.320 -0.003 0.000 0.206 18 K C 1.980 178.566 176.600 -0.023 0.000 1.050 18 K CA 1.553 57.794 56.287 -0.078 0.000 0.935 18 K CB -0.154 32.277 32.500 -0.115 0.000 0.715 18 K HN 0.512 nan 8.250 nan 0.000 0.439 19 K N 0.026 120.325 120.400 -0.167 0.000 2.057 19 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 19 K C 1.953 178.466 176.600 -0.144 0.000 1.049 19 K CA 1.243 57.320 56.287 -0.349 0.000 0.931 19 K CB -0.261 31.734 32.500 -0.842 0.000 0.714 19 K HN 0.014 nan 8.250 nan 0.000 0.440 20 L N 0.501 121.807 121.223 0.138 0.000 2.056 20 L HA -0.187 4.152 4.340 -0.003 0.000 0.207 20 L C 2.241 179.312 176.870 0.336 0.000 1.078 20 L CA 1.523 56.621 54.840 0.430 0.000 0.749 20 L CB -0.611 41.743 42.059 0.491 0.000 0.901 20 L HN 0.163 nan 8.230 nan 0.000 0.433 21 Y N 0.413 120.780 120.300 0.113 0.000 2.097 21 Y HA -0.262 4.286 4.550 -0.002 0.000 0.282 21 Y C 2.422 178.371 175.900 0.081 0.000 1.152 21 Y CA 2.187 60.327 58.100 0.066 0.000 1.136 21 Y CB -0.174 38.279 38.460 -0.012 0.000 0.975 21 Y HN 0.255 nan 8.280 nan 0.000 0.498 22 E N -0.540 119.686 120.200 0.044 0.000 2.077 22 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 22 E C 2.088 178.697 176.600 0.015 0.000 0.989 22 E CA 1.626 57.996 56.400 -0.050 0.000 0.800 22 E CB -1.105 28.618 29.700 0.038 0.000 0.746 22 E HN 0.713 nan 8.360 nan 0.000 0.452 23 Y N 1.410 121.722 120.300 0.019 0.000 2.128 23 Y HA -0.193 4.355 4.550 -0.003 0.000 0.284 23 Y C 2.237 178.193 175.900 0.094 0.000 1.154 23 Y CA 1.577 59.743 58.100 0.110 0.000 1.149 23 Y CB -0.329 38.321 38.460 0.316 0.000 0.976 23 Y HN -0.060 nan 8.280 nan 0.000 0.505 24 L N -0.102 121.215 121.223 0.157 0.000 2.156 24 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 24 L C 2.397 179.310 176.870 0.072 0.000 1.095 24 L CA 1.360 56.254 54.840 0.090 0.000 0.770 24 L CB -0.479 41.626 42.059 0.077 0.000 0.914 24 L HN 0.176 nan 8.230 nan 0.000 0.439 25 K N -0.108 120.247 120.400 -0.076 0.000 2.026 25 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 25 K C 2.134 178.697 176.600 -0.061 0.000 1.048 25 K CA 1.403 57.631 56.287 -0.098 0.000 0.929 25 K CB -0.146 32.183 32.500 -0.286 0.000 0.713 25 K HN 0.223 nan 8.250 nan 0.000 0.439 26 Q N 1.203 120.945 119.800 -0.096 0.000 2.152 26 Q HA -0.157 4.182 4.340 -0.003 0.000 0.206 26 Q C 1.383 177.318 176.000 -0.108 0.000 0.985 26 Q CA 1.579 57.324 55.803 -0.096 0.000 0.863 26 Q CB 0.154 28.830 28.738 -0.103 0.000 0.904 26 Q HN 0.126 nan 8.270 nan 0.000 0.422 27 K N -1.730 118.593 120.400 -0.128 0.000 2.525 27 K HA 0.019 4.337 4.320 -0.003 0.000 0.192 27 K C 0.677 177.183 176.600 -0.156 0.000 1.029 27 K CA 0.534 56.745 56.287 -0.127 0.000 1.029 27 K CB 0.375 32.820 32.500 -0.091 0.000 0.814 27 K HN 0.439 nan 8.250 nan 0.000 0.503 28 G N 0.072 108.811 108.800 -0.102 0.000 2.179 28 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.220 28 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.220 28 G C -0.249 174.570 174.900 -0.135 0.000 0.990 28 G CA -0.444 44.573 45.100 -0.138 0.000 0.646 28 G HN 0.203 nan 8.290 nan 0.000 0.517 29 Y N -0.117 120.192 120.300 0.015 0.000 2.301 29 Y HA 0.624 5.172 4.550 -0.003 0.000 0.328 29 Y C 0.538 176.587 175.900 0.247 0.000 1.242 29 Y CA -0.648 57.486 58.100 0.056 0.000 1.323 29 Y CB 0.487 38.962 38.460 0.025 0.000 1.266 29 Y HN 0.008 nan 8.280 nan 0.000 0.527 30 F N 2.496 122.525 119.950 0.132 0.000 2.404 30 F HA 0.434 4.959 4.527 -0.002 0.000 0.358 30 F C 0.082 175.928 175.800 0.077 0.000 1.120 30 F CA -1.375 56.664 58.000 0.065 0.000 1.144 30 F CB 0.489 39.521 39.000 0.054 0.000 1.133 30 F HN 0.178 nan 8.300 nan 0.000 0.495 31 V N 0.255 120.277 119.914 0.181 0.000 2.914 31 V HA 0.893 5.011 4.120 -0.003 0.000 0.314 31 V C -0.440 175.760 176.094 0.177 0.000 1.084 31 V CA -0.627 61.758 62.300 0.142 0.000 0.963 31 V CB 1.967 33.838 31.823 0.080 0.000 1.025 31 V HN 0.541 nan 8.190 nan 0.000 0.432 32 S N 2.797 118.554 115.700 0.096 0.000 2.568 32 S HA 0.911 5.379 4.470 -0.003 0.000 0.293 32 S C -1.122 173.291 174.600 -0.311 0.000 1.089 32 S CA -0.573 57.536 58.200 -0.153 0.000 0.945 32 S CB 1.645 64.668 63.200 -0.296 0.000 1.077 32 S HN 1.221 nan 8.310 nan 0.000 0.485 33 L N 2.599 123.412 121.223 -0.684 0.000 2.438 33 L HA 0.687 5.025 4.340 -0.003 0.000 0.270 33 L C -2.264 174.204 176.870 -0.670 0.000 0.972 33 L CA -0.253 54.254 54.840 -0.556 0.000 0.831 33 L CB 0.943 42.659 42.059 -0.572 0.000 1.273 33 L HN 0.664 nan 8.230 nan 0.000 0.405 34 Y N 3.208 123.468 120.300 -0.067 0.000 2.545 34 Y HA 0.733 5.282 4.550 -0.003 0.000 0.348 34 Y C -0.235 175.645 175.900 -0.032 0.000 1.002 34 Y CA -0.884 57.186 58.100 -0.050 0.000 1.039 34 Y CB 1.785 40.228 38.460 -0.028 0.000 1.271 34 Y HN 0.628 nan 8.280 nan 0.000 0.467 35 R N 0.748 121.341 120.500 0.155 0.000 2.664 35 R HA 0.687 5.025 4.340 -0.003 0.000 0.286 35 R C -1.225 175.140 176.300 0.109 0.000 0.967 35 R CA -0.872 55.283 56.100 0.091 0.000 0.933 35 R CB 2.067 32.394 30.300 0.044 0.000 1.146 35 R HN 0.644 nan 8.270 nan 0.000 0.468 36 E N 3.451 123.714 120.200 0.104 0.000 2.165 36 E HA 0.331 4.679 4.350 -0.003 0.000 0.266 36 E C -2.236 174.421 176.600 0.094 0.000 0.889 36 E CA -2.076 54.393 56.400 0.115 0.000 0.756 36 E CB 2.570 32.357 29.700 0.145 0.000 1.131 36 E HN 0.537 nan 8.360 nan 0.000 0.411 37 P HA 0.415 nan 4.420 nan 0.000 0.276 37 P C 0.194 177.565 177.300 0.119 0.000 1.261 37 P CA 0.030 63.245 63.100 0.191 0.000 0.800 37 P CB 1.309 33.184 31.700 0.292 0.000 1.066 38 G N -1.317 107.536 108.800 0.088 0.000 2.318 38 G HA2 0.347 4.305 3.960 -0.003 0.000 0.367 38 G HA3 0.347 4.305 3.960 -0.003 0.000 0.367 38 G C 0.238 175.162 174.900 0.039 0.000 1.260 38 G CA 0.274 45.408 45.100 0.058 0.000 1.055 38 G HN 1.070 nan 8.290 nan 0.000 0.484 39 G N -2.611 106.213 108.800 0.041 0.000 2.234 39 G HA2 0.309 4.268 3.960 -0.003 0.000 0.235 39 G HA3 0.309 4.268 3.960 -0.003 0.000 0.235 39 G C 1.003 175.868 174.900 -0.058 0.000 0.997 39 G CA 1.719 46.830 45.100 0.018 0.000 0.623 39 G HN 2.932 nan 8.290 nan 0.000 0.514 40 T N -2.917 111.612 114.554 -0.041 0.000 2.865 40 T HA 0.691 5.040 4.350 -0.003 0.000 0.294 40 T C 0.847 175.539 174.700 -0.014 0.000 1.119 40 T CA 0.373 62.447 62.100 -0.043 0.000 1.007 40 T CB 2.326 71.157 68.868 -0.062 0.000 1.225 40 T HN 0.262 nan 8.240 nan 0.000 0.515 41 K N 0.063 120.456 120.400 -0.011 0.000 1.991 41 K HA -0.102 4.217 4.320 -0.003 0.000 0.212 41 K C 1.978 178.576 176.600 -0.003 0.000 1.049 41 K CA 1.955 58.240 56.287 -0.003 0.000 0.932 41 K CB -0.688 31.811 32.500 -0.003 0.000 0.717 41 K HN 0.441 nan 8.250 nan 0.000 0.441 42 V N 1.011 120.922 119.914 -0.006 0.000 2.332 42 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 42 V C 2.484 178.579 176.094 0.001 0.000 1.055 42 V CA 2.149 64.447 62.300 -0.003 0.000 1.038 42 V CB -0.967 30.854 31.823 -0.003 0.000 0.651 42 V HN 0.673 nan 8.190 nan 0.000 0.450 43 G N -0.634 108.167 108.800 0.001 0.000 2.418 43 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.217 43 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.217 43 G C 1.491 176.402 174.900 0.019 0.000 1.158 43 G CA 0.584 45.691 45.100 0.013 0.000 0.771 43 G HN 0.472 nan 8.290 nan 0.000 0.545 44 E N 0.473 120.681 120.200 0.014 0.000 2.106 44 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 44 E C 3.003 179.609 176.600 0.010 0.000 0.984 44 E CA 1.364 57.774 56.400 0.017 0.000 0.806 44 E CB -0.522 29.187 29.700 0.014 0.000 0.750 44 E HN 0.475 nan 8.360 nan 0.000 0.458 45 V N -0.795 119.122 119.914 0.004 0.000 2.427 45 V HA -0.189 3.930 4.120 -0.003 0.000 0.248 45 V C 2.340 178.429 176.094 -0.008 0.000 1.051 45 V CA 1.278 63.576 62.300 -0.002 0.000 1.048 45 V CB -0.845 30.976 31.823 -0.003 0.000 0.666 45 V HN 0.103 nan 8.190 nan 0.000 0.456 46 L N -0.155 121.063 121.223 -0.008 0.000 2.141 46 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 46 L C 3.003 179.853 176.870 -0.032 0.000 1.094 46 L CA 2.030 56.855 54.840 -0.024 0.000 0.763 46 L CB -0.681 41.367 42.059 -0.017 0.000 0.908 46 L HN 0.319 nan 8.230 nan 0.000 0.437 47 R N 0.652 121.152 120.500 -0.000 0.000 2.091 47 R HA -0.195 4.143 4.340 -0.003 0.000 0.238 47 R C 2.077 178.376 176.300 -0.002 0.000 1.136 47 R CA 1.652 57.762 56.100 0.016 0.000 0.959 47 R CB -0.050 30.274 30.300 0.040 0.000 0.856 47 R HN 0.437 nan 8.270 nan 0.000 0.437 48 E N 0.383 120.579 120.200 -0.005 0.000 2.023 48 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 48 E C 2.118 178.705 176.600 -0.022 0.000 1.003 48 E CA 1.781 58.176 56.400 -0.008 0.000 0.809 48 E CB -0.231 29.465 29.700 -0.006 0.000 0.755 48 E HN 0.388 nan 8.360 nan 0.000 0.449 49 I N 1.206 121.755 120.570 -0.034 0.000 2.118 49 I HA -0.334 3.834 4.170 -0.003 0.000 0.241 49 I C 2.553 178.627 176.117 -0.070 0.000 1.070 49 I CA 1.247 62.518 61.300 -0.048 0.000 1.327 49 I CB -0.452 37.514 38.000 -0.057 0.000 1.034 49 I HN 0.128 nan 8.210 nan 0.000 0.405 50 L N 0.144 121.304 121.223 -0.105 0.000 2.081 50 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 50 L C 2.155 178.981 176.870 -0.073 0.000 1.080 50 L CA 1.386 56.132 54.840 -0.157 0.000 0.754 50 L CB -0.325 41.578 42.059 -0.260 0.000 0.893 50 L HN 0.320 nan 8.230 nan 0.000 0.433 51 L N -1.226 119.979 121.223 -0.028 0.000 2.628 51 L HA 0.058 4.396 4.340 -0.003 0.000 0.229 51 L C 1.644 178.513 176.870 -0.001 0.000 1.137 51 L CA 0.568 55.409 54.840 0.002 0.000 0.909 51 L CB -0.199 41.873 42.059 0.022 0.000 1.137 51 L HN 0.387 nan 8.230 nan 0.000 0.470 52 T N -6.123 108.423 114.554 -0.014 0.000 3.051 52 T HA 0.124 4.472 4.350 -0.003 0.000 0.254 52 T C 0.555 175.245 174.700 -0.016 0.000 0.916 52 T CA -0.289 61.805 62.100 -0.010 0.000 0.894 52 T CB 0.603 69.466 68.868 -0.008 0.000 1.251 52 T HN -0.069 nan 8.240 nan 0.000 0.517 53 E N 2.657 122.841 120.200 -0.027 0.000 2.283 53 E HA 0.353 4.701 4.350 -0.003 0.000 0.271 53 E C -0.400 176.182 176.600 -0.031 0.000 1.031 53 E CA -0.640 55.743 56.400 -0.029 0.000 0.868 53 E CB 0.950 30.629 29.700 -0.036 0.000 1.094 53 E HN 0.583 nan 8.360 nan 0.000 0.401 54 E N 3.910 124.095 120.200 -0.026 0.000 2.070 54 E HA 0.262 4.610 4.350 -0.003 0.000 0.282 54 E C -0.591 175.992 176.600 -0.029 0.000 1.104 54 E CA -0.093 56.293 56.400 -0.024 0.000 0.876 54 E CB 0.212 29.901 29.700 -0.018 0.000 1.055 54 E HN 0.253 nan 8.360 nan 0.000 0.401 55 L N 3.253 124.456 121.223 -0.034 0.000 2.381 55 L HA 0.322 4.660 4.340 -0.003 0.000 0.268 55 L C 0.314 177.168 176.870 -0.025 0.000 0.997 55 L CA -1.350 53.468 54.840 -0.037 0.000 0.818 55 L CB 1.762 43.783 42.059 -0.063 0.000 1.310 55 L HN 0.610 nan 8.230 nan 0.000 0.416 56 D N 1.880 122.269 120.400 -0.018 0.000 2.362 56 D HA -0.045 4.594 4.640 -0.003 0.000 0.242 56 D C 0.689 176.992 176.300 0.006 0.000 1.132 56 D CA -0.372 53.624 54.000 -0.006 0.000 0.907 56 D CB 1.420 42.216 40.800 -0.007 0.000 1.195 56 D HN 0.724 nan 8.370 nan 0.000 0.429 57 E N 2.255 122.471 120.200 0.026 0.000 2.267 57 E HA -0.252 4.096 4.350 -0.003 0.000 0.197 57 E C 1.417 178.058 176.600 0.070 0.000 0.998 57 E CA 0.864 57.300 56.400 0.061 0.000 0.830 57 E CB -0.229 29.521 29.700 0.083 0.000 0.751 57 E HN 0.502 nan 8.360 nan 0.000 0.491 58 R N 0.344 120.870 120.500 0.042 0.000 2.073 58 R HA 0.010 4.349 4.340 -0.003 0.000 0.229 58 R C 2.450 178.777 176.300 0.045 0.000 1.120 58 R CA 1.720 57.849 56.100 0.048 0.000 0.967 58 R CB -0.443 29.865 30.300 0.014 0.000 0.862 58 R HN 0.195 nan 8.270 nan 0.000 0.436 59 T N 1.075 115.636 114.554 0.012 0.000 2.821 59 T HA -0.158 4.191 4.350 -0.003 0.000 0.267 59 T C 1.660 176.336 174.700 -0.040 0.000 1.046 59 T CA 1.218 63.312 62.100 -0.009 0.000 1.139 59 T CB -0.073 68.779 68.868 -0.025 0.000 0.871 59 T HN 0.375 nan 8.240 nan 0.000 0.454 60 E N 0.517 120.685 120.200 -0.054 0.000 2.038 60 E HA -0.161 4.188 4.350 -0.003 0.000 0.195 60 E C 2.178 178.716 176.600 -0.103 0.000 1.000 60 E CA 1.021 57.324 56.400 -0.162 0.000 0.803 60 E CB -0.184 29.473 29.700 -0.073 0.000 0.750 60 E HN 0.276 nan 8.360 nan 0.000 0.448 61 L N 1.026 122.324 121.223 0.126 0.000 2.042 61 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 61 L C 2.160 179.144 176.870 0.191 0.000 1.076 61 L CA 1.576 56.576 54.840 0.266 0.000 0.749 61 L CB -0.475 41.728 42.059 0.240 0.000 0.893 61 L HN 0.224 nan 8.230 nan 0.000 0.432 62 L N -1.371 119.920 121.223 0.113 0.000 2.083 62 L HA -0.217 4.121 4.340 -0.003 0.000 0.209 62 L C 2.488 179.395 176.870 0.062 0.000 1.083 62 L CA 1.072 55.969 54.840 0.095 0.000 0.752 62 L CB -0.511 41.592 42.059 0.072 0.000 0.899 62 L HN 0.311 nan 8.230 nan 0.000 0.433 63 L N -1.762 119.451 121.223 -0.016 0.000 2.109 63 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 63 L C 2.526 179.387 176.870 -0.016 0.000 1.086 63 L CA 0.944 55.745 54.840 -0.066 0.000 0.760 63 L CB -0.433 41.519 42.059 -0.179 0.000 0.910 63 L HN 0.123 nan 8.230 nan 0.000 0.437 64 F N 0.698 120.670 119.950 0.037 0.000 2.134 64 F HA -0.193 4.332 4.527 -0.003 0.000 0.299 64 F C 2.707 178.529 175.800 0.037 0.000 1.097 64 F CA 1.149 59.170 58.000 0.034 0.000 1.264 64 F CB -0.453 38.567 39.000 0.033 0.000 1.001 64 F HN 0.076 nan 8.300 nan 0.000 0.479 65 E N -0.110 120.235 120.200 0.242 0.000 2.150 65 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 65 E C 2.424 179.097 176.600 0.123 0.000 0.985 65 E CA 1.055 57.548 56.400 0.154 0.000 0.814 65 E CB -0.611 29.171 29.700 0.136 0.000 0.752 65 E HN 0.346 nan 8.360 nan 0.000 0.466 66 A N 1.124 124.009 122.820 0.110 0.000 1.930 66 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 66 A C 2.406 180.028 177.584 0.064 0.000 1.175 66 A CA 1.748 53.834 52.037 0.080 0.000 0.627 66 A CB -0.503 18.533 19.000 0.060 0.000 0.815 66 A HN 0.241 nan 8.150 nan 0.000 0.443 67 S N -0.512 115.236 115.700 0.080 0.000 2.356 67 S HA -0.222 4.247 4.470 -0.003 0.000 0.223 67 S C 2.242 176.884 174.600 0.071 0.000 1.032 67 S CA 1.640 59.884 58.200 0.073 0.000 1.005 67 S CB -0.383 62.883 63.200 0.110 0.000 0.867 67 S HN 0.630 nan 8.310 nan 0.000 0.449 68 R N 0.431 120.992 120.500 0.103 0.000 2.083 68 R HA -0.074 4.264 4.340 -0.003 0.000 0.237 68 R C 2.590 178.926 176.300 0.059 0.000 1.137 68 R CA 1.873 58.036 56.100 0.104 0.000 0.951 68 R CB -0.864 29.503 30.300 0.112 0.000 0.851 68 R HN 0.471 nan 8.270 nan 0.000 0.434 69 S N 0.181 115.903 115.700 0.035 0.000 2.365 69 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 69 S C 1.885 176.469 174.600 -0.027 0.000 1.039 69 S CA 1.935 60.125 58.200 -0.016 0.000 1.033 69 S CB -0.214 62.975 63.200 -0.019 0.000 0.887 69 S HN 0.339 nan 8.310 nan 0.000 0.447 70 K N 0.678 121.070 120.400 -0.013 0.000 2.057 70 K HA 0.017 4.335 4.320 -0.003 0.000 0.207 70 K C 2.023 178.589 176.600 -0.058 0.000 1.049 70 K CA 1.358 57.627 56.287 -0.030 0.000 0.931 70 K CB -0.763 31.726 32.500 -0.019 0.000 0.714 70 K HN 0.380 nan 8.250 nan 0.000 0.440 71 L N 0.500 121.685 121.223 -0.063 0.000 2.046 71 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 71 L C 1.904 178.697 176.870 -0.129 0.000 1.077 71 L CA 1.597 56.354 54.840 -0.139 0.000 0.747 71 L CB -0.418 41.570 42.059 -0.119 0.000 0.896 71 L HN 0.229 nan 8.230 nan 0.000 0.432 72 I N -0.235 120.307 120.570 -0.047 0.000 2.142 72 I HA -0.241 3.928 4.170 -0.003 0.000 0.240 72 I C 2.582 178.675 176.117 -0.041 0.000 1.078 72 I CA 1.548 62.836 61.300 -0.020 0.000 1.343 72 I CB -1.093 36.918 38.000 0.018 0.000 1.046 72 I HN 0.460 nan 8.210 nan 0.000 0.405 73 E N 0.853 121.023 120.200 -0.050 0.000 2.107 73 E HA -0.236 4.112 4.350 -0.003 0.000 0.191 73 E C 2.023 178.597 176.600 -0.044 0.000 0.982 73 E CA 1.211 57.583 56.400 -0.047 0.000 0.809 73 E CB 0.086 29.754 29.700 -0.054 0.000 0.756 73 E HN 0.513 nan 8.360 nan 0.000 0.459 74 E N -0.313 119.851 120.200 -0.060 0.000 2.122 74 E HA -0.082 4.267 4.350 -0.003 0.000 0.190 74 E C 1.535 178.094 176.600 -0.069 0.000 0.977 74 E CA 0.743 57.108 56.400 -0.059 0.000 0.820 74 E CB 0.325 29.984 29.700 -0.067 0.000 0.770 74 E HN 0.062 nan 8.360 nan 0.000 0.462 75 K N -0.700 119.628 120.400 -0.120 0.000 2.485 75 K HA 0.216 4.534 4.320 -0.003 0.000 0.200 75 K C 2.125 178.699 176.600 -0.042 0.000 1.344 75 K CA 0.001 56.216 56.287 -0.121 0.000 0.948 75 K CB 0.211 32.499 32.500 -0.354 0.000 1.454 75 K HN -0.008 nan 8.250 nan 0.000 0.502 76 I N 1.971 122.493 120.570 -0.080 0.000 2.127 76 I HA -0.289 3.879 4.170 -0.003 0.000 0.241 76 I C 2.353 178.492 176.117 0.037 0.000 1.075 76 I CA 1.577 62.891 61.300 0.022 0.000 1.334 76 I CB -0.297 37.700 38.000 -0.004 0.000 1.040 76 I HN 0.118 nan 8.210 nan 0.000 0.405 77 I N 0.613 121.192 120.570 0.014 0.000 2.179 77 I HA -0.195 3.973 4.170 -0.003 0.000 0.242 77 I C -0.349 175.786 176.117 0.030 0.000 1.088 77 I CA 1.663 62.975 61.300 0.020 0.000 1.357 77 I CB -1.616 36.388 38.000 0.006 0.000 1.051 77 I HN 0.156 nan 8.210 nan 0.000 0.409 78 P HA -0.118 nan 4.420 nan 0.000 0.217 78 P C 0.952 178.290 177.300 0.065 0.000 1.150 78 P CA 1.335 64.459 63.100 0.040 0.000 0.832 78 P CB 0.011 31.730 31.700 0.033 0.000 0.787 79 D N -0.737 119.715 120.400 0.086 0.000 2.084 79 D HA -0.112 4.527 4.640 -0.003 0.000 0.194 79 D C 1.989 178.347 176.300 0.097 0.000 0.990 79 D CA 1.078 55.149 54.000 0.117 0.000 0.826 79 D CB -0.868 40.033 40.800 0.168 0.000 0.971 79 D HN 0.119 nan 8.370 nan 0.000 0.453 80 L N 0.384 121.654 121.223 0.077 0.000 2.127 80 L HA -0.181 4.157 4.340 -0.003 0.000 0.211 80 L C 2.370 179.271 176.870 0.052 0.000 1.089 80 L CA 1.058 55.934 54.840 0.059 0.000 0.757 80 L CB -0.350 41.735 42.059 0.044 0.000 0.899 80 L HN 0.023 nan 8.230 nan 0.000 0.434 81 K N 0.630 121.060 120.400 0.049 0.000 2.147 81 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 81 K C 1.907 178.535 176.600 0.047 0.000 1.049 81 K CA 1.209 57.520 56.287 0.041 0.000 0.936 81 K CB 0.071 32.593 32.500 0.036 0.000 0.722 81 K HN 0.163 nan 8.250 nan 0.000 0.446 82 R N 0.615 121.155 120.500 0.066 0.000 2.335 82 R HA 0.012 4.351 4.340 -0.003 0.000 0.223 82 R C -0.509 175.838 176.300 0.079 0.000 0.940 82 R CA 0.431 56.579 56.100 0.079 0.000 1.086 82 R CB 0.217 30.586 30.300 0.115 0.000 1.073 82 R HN 0.257 nan 8.270 nan 0.000 0.504 83 D N 0.897 121.336 120.400 0.064 0.000 2.870 83 D HA -0.171 4.467 4.640 -0.003 0.000 0.228 83 D C -0.636 175.720 176.300 0.094 0.000 1.147 83 D CA 1.268 55.303 54.000 0.057 0.000 0.757 83 D CB -0.689 40.123 40.800 0.020 0.000 1.091 83 D HN 0.316 nan 8.370 nan 0.000 0.429 84 K N -0.122 120.355 120.400 0.129 0.000 2.154 84 K HA 0.447 4.766 4.320 -0.003 0.000 0.264 84 K C 0.373 177.047 176.600 0.122 0.000 1.008 84 K CA -0.651 55.741 56.287 0.176 0.000 0.937 84 K CB 1.649 34.262 32.500 0.188 0.000 1.002 84 K HN -0.178 nan 8.250 nan 0.000 0.469 85 V N 3.332 123.318 119.914 0.120 0.000 2.408 85 V HA 0.077 4.195 4.120 -0.003 0.000 0.267 85 V C -0.056 176.069 176.094 0.052 0.000 1.047 85 V CA -0.596 61.730 62.300 0.044 0.000 0.937 85 V CB 1.079 32.882 31.823 -0.034 0.000 0.999 85 V HN 0.409 nan 8.190 nan 0.000 0.472 86 V N 7.275 127.209 119.914 0.034 0.000 2.407 86 V HA 0.464 4.582 4.120 -0.003 0.000 0.278 86 V C 0.023 176.121 176.094 0.006 0.000 1.037 86 V CA -0.334 61.984 62.300 0.030 0.000 0.900 86 V CB 1.503 33.363 31.823 0.062 0.000 0.983 86 V HN 0.646 nan 8.190 nan 0.000 0.459 87 I N 6.069 126.644 120.570 0.008 0.000 2.378 87 I HA 0.466 4.634 4.170 -0.003 0.000 0.291 87 I C -0.610 175.532 176.117 0.042 0.000 0.992 87 I CA -0.405 60.933 61.300 0.063 0.000 1.154 87 I CB 1.628 39.714 38.000 0.143 0.000 1.315 87 I HN 0.335 nan 8.210 nan 0.000 0.448 88 L N 5.161 126.429 121.223 0.074 0.000 2.322 88 L HA 0.419 4.757 4.340 -0.003 0.000 0.281 88 L C -0.506 176.464 176.870 0.167 0.000 1.014 88 L CA -0.678 54.203 54.840 0.069 0.000 0.815 88 L CB 1.786 43.792 42.059 -0.089 0.000 1.247 88 L HN 0.511 nan 8.230 nan 0.000 0.421 89 D N 5.529 125.993 120.400 0.106 0.000 2.380 89 D HA 0.331 4.969 4.640 -0.003 0.000 0.230 89 D C -0.116 176.254 176.300 0.117 0.000 1.154 89 D CA 0.077 54.120 54.000 0.072 0.000 0.859 89 D CB 0.466 41.255 40.800 -0.018 0.000 1.045 89 D HN 0.424 nan 8.370 nan 0.000 0.495 90 R N 0.937 121.537 120.500 0.166 0.000 1.375 90 R HA -0.187 4.152 4.340 -0.003 0.000 0.445 90 R C -1.076 175.405 176.300 0.301 0.000 1.333 90 R CA 0.153 56.364 56.100 0.185 0.000 1.298 90 R CB -0.789 29.567 30.300 0.093 0.000 3.461 90 R HN 0.498 nan 8.270 nan 0.000 0.516 91 F N -0.521 119.477 119.950 0.080 0.000 3.485 91 F HA 0.223 4.748 4.527 -0.003 0.000 0.328 91 F C 1.115 176.955 175.800 0.068 0.000 1.111 91 F CA -0.125 57.916 58.000 0.068 0.000 0.847 91 F CB -0.181 38.864 39.000 0.075 0.000 1.558 91 F HN 0.235 nan 8.300 nan 0.000 0.491 92 V N 1.669 121.234 119.914 -0.582 0.000 2.313 92 V HA -0.288 3.830 4.120 -0.003 0.000 0.253 92 V C 1.831 177.862 176.094 -0.105 0.000 1.070 92 V CA 2.604 64.646 62.300 -0.430 0.000 1.057 92 V CB -1.338 30.121 31.823 -0.607 0.000 0.653 92 V HN 0.666 nan 8.190 nan 0.000 0.450 93 L N 0.326 121.575 121.223 0.043 0.000 2.083 93 L HA -0.131 4.208 4.340 -0.003 0.000 0.209 93 L C 2.865 179.832 176.870 0.161 0.000 1.083 93 L CA 1.977 56.896 54.840 0.133 0.000 0.752 93 L CB -0.725 41.489 42.059 0.259 0.000 0.899 93 L HN 0.420 nan 8.230 nan 0.000 0.433 94 S N -0.835 115.047 115.700 0.303 0.000 2.383 94 S HA -0.156 4.313 4.470 -0.003 0.000 0.227 94 S C 1.975 176.653 174.600 0.129 0.000 1.026 94 S CA 1.690 60.110 58.200 0.367 0.000 0.981 94 S CB -0.199 63.228 63.200 0.379 0.000 0.818 94 S HN 0.454 nan 8.310 nan 0.000 0.472 95 T N 2.636 117.189 114.554 -0.000 0.000 2.746 95 T HA 0.007 4.356 4.350 -0.003 0.000 0.267 95 T C 1.726 176.436 174.700 0.017 0.000 1.039 95 T CA 1.125 63.197 62.100 -0.047 0.000 1.142 95 T CB -0.385 68.436 68.868 -0.079 0.000 0.866 95 T HN 0.330 nan 8.240 nan 0.000 0.444 96 I N 1.267 121.833 120.570 -0.006 0.000 2.202 96 I HA -0.148 4.021 4.170 -0.003 0.000 0.242 96 I C 2.938 179.070 176.117 0.024 0.000 1.091 96 I CA 1.129 62.439 61.300 0.015 0.000 1.368 96 I CB -0.487 37.528 38.000 0.024 0.000 1.058 96 I HN 0.186 nan 8.210 nan 0.000 0.410 97 A N 0.059 122.772 122.820 -0.180 0.000 1.898 97 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 97 A C 2.123 179.532 177.584 -0.292 0.000 1.181 97 A CA 1.550 53.321 52.037 -0.444 0.000 0.620 97 A CB -0.809 17.242 19.000 -1.581 0.000 0.819 97 A HN 0.370 nan 8.150 nan 0.000 0.442 98 Y N -0.991 119.189 120.300 -0.199 0.000 2.153 98 Y HA -0.092 4.456 4.550 -0.003 0.000 0.289 98 Y C 2.807 178.767 175.900 0.101 0.000 1.119 98 Y CA 1.748 59.832 58.100 -0.027 0.000 1.116 98 Y CB -0.383 38.121 38.460 0.073 0.000 1.004 98 Y HN 0.229 nan 8.280 nan 0.000 0.501 99 Q N -0.353 119.600 119.800 0.255 0.000 2.119 99 Q HA -0.016 4.323 4.340 -0.003 0.000 0.201 99 Q C 2.312 178.388 176.000 0.126 0.000 0.972 99 Q CA 1.475 57.403 55.803 0.209 0.000 0.847 99 Q CB -0.744 28.105 28.738 0.185 0.000 0.903 99 Q HN 0.509 nan 8.270 nan 0.000 0.433 100 G N -1.542 107.297 108.800 0.066 0.000 2.610 100 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.215 100 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.215 100 G C 0.913 175.747 174.900 -0.111 0.000 1.243 100 G CA 0.191 45.265 45.100 -0.043 0.000 0.847 100 G HN 0.309 nan 8.290 nan 0.000 0.560 101 Y N 1.334 121.571 120.300 -0.105 0.000 2.293 101 Y HA 0.051 4.599 4.550 -0.003 0.000 0.291 101 Y C 2.937 178.745 175.900 -0.153 0.000 1.137 101 Y CA 0.978 58.993 58.100 -0.141 0.000 1.202 101 Y CB -0.156 38.174 38.460 -0.217 0.000 0.990 101 Y HN 0.260 nan 8.280 nan 0.000 0.537 102 G N -0.307 108.472 108.800 -0.036 0.000 2.417 102 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.212 102 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.212 102 G C 1.471 176.531 174.900 0.267 0.000 1.187 102 G CA 0.259 45.300 45.100 -0.100 0.000 0.804 102 G HN 0.239 nan 8.290 nan 0.000 0.534 103 K N 0.098 120.672 120.400 0.290 0.000 2.404 103 K HA 0.255 4.573 4.320 -0.003 0.000 0.194 103 K C 1.381 178.054 176.600 0.122 0.000 1.023 103 K CA 0.437 56.872 56.287 0.246 0.000 1.094 103 K CB 0.701 33.348 32.500 0.245 0.000 0.841 103 K HN 0.377 nan 8.250 nan 0.000 0.523 104 G N 1.842 110.683 108.800 0.069 0.000 2.141 104 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.242 104 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.242 104 G C 0.068 174.965 174.900 -0.004 0.000 0.982 104 G CA -0.184 44.923 45.100 0.012 0.000 0.662 104 G HN 0.126 nan 8.290 nan 0.000 0.527 105 L N 0.656 121.890 121.223 0.019 0.000 2.453 105 L HA 0.329 4.668 4.340 -0.003 0.000 0.261 105 L C 0.896 177.766 176.870 0.000 0.000 1.179 105 L CA -0.668 54.185 54.840 0.022 0.000 0.813 105 L CB 0.513 42.620 42.059 0.080 0.000 1.110 105 L HN 0.187 nan 8.230 nan 0.000 0.466 106 D N 0.924 121.333 120.400 0.015 0.000 2.412 106 D HA -0.015 4.623 4.640 -0.003 0.000 0.257 106 D C 0.969 177.303 176.300 0.057 0.000 1.217 106 D CA -0.044 53.968 54.000 0.020 0.000 0.897 106 D CB 1.532 42.354 40.800 0.037 0.000 1.132 106 D HN 0.238 nan 8.370 nan 0.000 0.493 107 V N 4.929 124.823 119.914 -0.033 0.000 2.332 107 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 107 V C 2.312 178.412 176.094 0.010 0.000 1.055 107 V CA 1.449 63.724 62.300 -0.042 0.000 1.038 107 V CB -0.293 31.452 31.823 -0.130 0.000 0.651 107 V HN 0.584 nan 8.190 nan 0.000 0.450 108 E N -0.620 119.595 120.200 0.026 0.000 2.106 108 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 108 E C 1.975 178.610 176.600 0.058 0.000 0.984 108 E CA 1.252 57.672 56.400 0.033 0.000 0.806 108 E CB -0.389 29.333 29.700 0.036 0.000 0.750 108 E HN 0.658 nan 8.360 nan 0.000 0.458 109 F N 1.303 121.237 119.950 -0.027 0.000 2.186 109 F HA -0.101 4.424 4.527 -0.003 0.000 0.299 109 F C 2.100 177.893 175.800 -0.012 0.000 1.090 109 F CA 0.935 58.923 58.000 -0.021 0.000 1.307 109 F CB -0.133 38.853 39.000 -0.024 0.000 1.019 109 F HN -0.103 nan 8.300 nan 0.000 0.489 110 I N 0.324 120.895 120.570 0.000 0.000 2.252 110 I HA -0.303 3.866 4.170 -0.003 0.000 0.245 110 I C 2.313 178.347 176.117 -0.138 0.000 1.102 110 I CA 1.390 62.644 61.300 -0.077 0.000 1.385 110 I CB -0.520 37.497 38.000 0.027 0.000 1.064 110 I HN 0.070 nan 8.210 nan 0.000 0.414 111 K N 0.784 121.131 120.400 -0.088 0.000 2.063 111 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 111 K C 1.793 178.327 176.600 -0.110 0.000 1.048 111 K CA 1.726 57.965 56.287 -0.080 0.000 0.928 111 K CB -0.374 32.102 32.500 -0.040 0.000 0.713 111 K HN 0.456 nan 8.250 nan 0.000 0.442 112 N N 0.711 119.319 118.700 -0.154 0.000 2.188 112 N HA -0.153 4.586 4.740 -0.003 0.000 0.184 112 N C 1.741 177.133 175.510 -0.197 0.000 1.018 112 N CA 0.444 53.397 53.050 -0.162 0.000 0.858 112 N CB -0.019 38.358 38.487 -0.183 0.000 0.989 112 N HN 0.005 nan 8.380 nan 0.000 0.426 113 L N 1.775 122.786 121.223 -0.352 0.000 2.056 113 L HA -0.036 4.303 4.340 -0.003 0.000 0.207 113 L C 1.580 178.412 176.870 -0.064 0.000 1.078 113 L CA 1.543 56.221 54.840 -0.271 0.000 0.749 113 L CB -0.658 41.142 42.059 -0.432 0.000 0.901 113 L HN 0.092 nan 8.230 nan 0.000 0.433 114 N N -0.082 118.557 118.700 -0.102 0.000 2.084 114 N HA -0.232 4.506 4.740 -0.003 0.000 0.190 114 N C 1.815 177.287 175.510 -0.064 0.000 1.030 114 N CA 1.411 54.401 53.050 -0.101 0.000 0.849 114 N CB -0.232 38.161 38.487 -0.156 0.000 1.012 114 N HN 0.405 nan 8.380 nan 0.000 0.423 115 E N 0.380 120.557 120.200 -0.039 0.000 2.070 115 E HA -0.166 4.183 4.350 -0.003 0.000 0.197 115 E C 1.791 178.417 176.600 0.044 0.000 1.004 115 E CA 0.945 57.343 56.400 -0.003 0.000 0.805 115 E CB -0.472 29.231 29.700 0.006 0.000 0.744 115 E HN 0.333 nan 8.360 nan 0.000 0.451 116 F N 0.532 120.437 119.950 -0.076 0.000 2.102 116 F HA -0.129 4.397 4.527 -0.003 0.000 0.298 116 F C 2.070 177.850 175.800 -0.032 0.000 1.105 116 F CA 1.856 59.824 58.000 -0.053 0.000 1.239 116 F CB -0.796 38.162 39.000 -0.070 0.000 0.991 116 F HN 0.118 nan 8.300 nan 0.000 0.474 117 A N -0.641 122.157 122.820 -0.036 0.000 1.930 117 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 117 A C 2.082 179.599 177.584 -0.112 0.000 1.175 117 A CA 2.162 54.131 52.037 -0.114 0.000 0.627 117 A CB -1.498 17.512 19.000 0.016 0.000 0.815 117 A HN 0.513 nan 8.150 nan 0.000 0.443 118 T N -3.825 110.694 114.554 -0.058 0.000 3.086 118 T HA 0.151 4.499 4.350 -0.003 0.000 0.250 118 T C 0.533 175.225 174.700 -0.013 0.000 1.074 118 T CA 0.258 62.365 62.100 0.011 0.000 0.988 118 T CB -0.083 68.831 68.868 0.076 0.000 0.988 118 T HN 0.504 nan 8.240 nan 0.000 0.530 119 R N 0.669 121.122 120.500 -0.078 0.000 3.516 119 R HA -0.188 4.150 4.340 -0.003 0.000 0.271 119 R C 1.265 177.559 176.300 -0.010 0.000 1.098 119 R CA 0.679 56.740 56.100 -0.065 0.000 0.732 119 R CB -3.123 27.138 30.300 -0.065 0.000 1.152 119 R HN 1.209 nan 8.270 nan 0.000 0.455 120 G N -1.481 107.322 108.800 0.005 0.000 2.168 120 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.263 120 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.263 120 G C 0.261 175.191 174.900 0.048 0.000 0.977 120 G CA 0.176 45.290 45.100 0.023 0.000 0.659 120 G HN 0.350 nan 8.290 nan 0.000 0.533 121 V N 2.603 122.561 119.914 0.072 0.000 2.446 121 V HA 0.418 4.537 4.120 -0.003 0.000 0.276 121 V C 0.812 177.018 176.094 0.186 0.000 1.030 121 V CA 0.710 63.076 62.300 0.110 0.000 1.033 121 V CB 0.850 32.743 31.823 0.116 0.000 0.993 121 V HN 0.568 nan 8.190 nan 0.000 0.477 122 K N 5.268 125.758 120.400 0.150 0.000 2.340 122 K HA 0.740 5.059 4.320 -0.003 0.000 0.244 122 K C -3.063 173.624 176.600 0.145 0.000 0.973 122 K CA -2.227 54.177 56.287 0.196 0.000 0.828 122 K CB 1.563 34.135 32.500 0.120 0.000 1.226 122 K HN 0.228 nan 8.250 nan 0.000 0.437 123 P HA 0.069 nan 4.420 nan 0.000 0.271 123 P C -0.280 177.037 177.300 0.029 0.000 1.218 123 P CA -0.224 62.912 63.100 0.060 0.000 0.780 123 P CB 0.509 32.255 31.700 0.077 0.000 0.901 124 D N 0.776 121.174 120.400 -0.004 0.000 2.234 124 D HA 0.061 4.699 4.640 -0.003 0.000 0.205 124 D C 0.679 176.964 176.300 -0.024 0.000 0.962 124 D CA 1.176 55.169 54.000 -0.011 0.000 0.855 124 D CB 0.565 41.352 40.800 -0.022 0.000 0.951 124 D HN 0.257 nan 8.370 nan 0.000 0.500 125 I N -0.091 120.455 120.570 -0.041 0.000 2.743 125 I HA 0.088 4.256 4.170 -0.003 0.000 0.292 125 I C -1.604 174.463 176.117 -0.083 0.000 1.343 125 I CA -0.230 61.033 61.300 -0.063 0.000 1.038 125 I CB 2.505 40.450 38.000 -0.092 0.000 1.311 125 I HN -0.364 nan 8.210 nan 0.000 0.426 126 T N 7.618 122.129 114.554 -0.072 0.000 2.786 126 T HA 0.491 4.840 4.350 -0.003 0.000 0.283 126 T C -0.827 173.790 174.700 -0.138 0.000 0.992 126 T CA -0.432 61.622 62.100 -0.077 0.000 0.954 126 T CB 1.128 70.005 68.868 0.015 0.000 0.934 126 T HN 0.193 nan 8.240 nan 0.000 0.440 127 L N 4.508 125.578 121.223 -0.256 0.000 2.259 127 L HA 0.427 4.766 4.340 -0.003 0.000 0.288 127 L C -0.204 176.572 176.870 -0.156 0.000 1.051 127 L CA -0.760 53.916 54.840 -0.273 0.000 0.824 127 L CB 0.446 42.178 42.059 -0.546 0.000 1.206 127 L HN 0.510 nan 8.230 nan 0.000 0.429 128 L N 5.722 126.882 121.223 -0.105 0.000 2.261 128 L HA 0.346 4.684 4.340 -0.003 0.000 0.289 128 L C -0.265 176.542 176.870 -0.105 0.000 1.059 128 L CA 0.094 54.863 54.840 -0.118 0.000 0.816 128 L CB 0.469 42.474 42.059 -0.091 0.000 1.191 128 L HN 0.388 nan 8.230 nan 0.000 0.431 129 L N 5.051 126.213 121.223 -0.101 0.000 2.334 129 L HA 0.261 4.599 4.340 -0.003 0.000 0.286 129 L C -0.136 176.669 176.870 -0.108 0.000 1.108 129 L CA -0.313 54.495 54.840 -0.052 0.000 0.875 129 L CB 0.210 42.278 42.059 0.015 0.000 1.246 129 L HN 0.620 nan 8.230 nan 0.000 0.439 130 D N 4.094 124.445 120.400 -0.081 0.000 2.210 130 D HA 0.645 5.283 4.640 -0.003 0.000 0.249 130 D C -0.742 175.531 176.300 -0.046 0.000 1.062 130 D CA -0.136 53.820 54.000 -0.075 0.000 0.891 130 D CB 1.518 42.286 40.800 -0.054 0.000 1.186 130 D HN 0.396 nan 8.370 nan 0.000 0.432 131 I N 2.506 123.053 120.570 -0.040 0.000 2.828 131 I HA 0.316 4.484 4.170 -0.003 0.000 0.295 131 I C -2.706 173.401 176.117 -0.016 0.000 1.459 131 I CA -2.261 59.024 61.300 -0.023 0.000 1.015 131 I CB 2.449 40.437 38.000 -0.020 0.000 1.345 131 I HN 0.286 nan 8.210 nan 0.000 0.449 132 P HA 0.062 nan 4.420 nan 0.000 0.268 132 P C 0.834 178.134 177.300 0.000 0.000 1.205 132 P CA -0.089 63.007 63.100 -0.006 0.000 0.771 132 P CB 1.323 33.021 31.700 -0.003 0.000 0.858 133 V N 2.314 122.230 119.914 0.003 0.000 2.380 133 V HA -0.259 3.860 4.120 -0.003 0.000 0.251 133 V C 1.875 177.981 176.094 0.020 0.000 1.063 133 V CA 2.229 64.537 62.300 0.014 0.000 1.055 133 V CB -1.134 30.698 31.823 0.016 0.000 0.657 133 V HN 0.504 nan 8.190 nan 0.000 0.455 134 D N -0.095 120.316 120.400 0.017 0.000 2.149 134 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 134 D C 1.988 178.297 176.300 0.015 0.000 0.990 134 D CA 1.337 55.349 54.000 0.020 0.000 0.839 134 D CB -0.183 40.627 40.800 0.017 0.000 0.948 134 D HN 0.431 nan 8.370 nan 0.000 0.460 135 I N 0.427 121.002 120.570 0.008 0.000 2.353 135 I HA -0.156 4.013 4.170 -0.003 0.000 0.248 135 I C 2.382 178.499 176.117 -0.000 0.000 1.119 135 I CA 0.696 61.998 61.300 0.003 0.000 1.417 135 I CB -0.226 37.773 38.000 -0.001 0.000 1.078 135 I HN -0.068 nan 8.210 nan 0.000 0.421 136 A N 1.326 124.148 122.820 0.003 0.000 1.908 136 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 136 A C 2.311 179.896 177.584 0.001 0.000 1.181 136 A CA 1.450 53.490 52.037 0.004 0.000 0.627 136 A CB -0.836 18.174 19.000 0.016 0.000 0.818 136 A HN 0.365 nan 8.150 nan 0.000 0.445 137 L N -1.157 120.073 121.223 0.012 0.000 2.046 137 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 137 L C 2.904 179.763 176.870 -0.018 0.000 1.077 137 L CA 1.414 56.260 54.840 0.009 0.000 0.747 137 L CB -0.505 41.578 42.059 0.039 0.000 0.896 137 L HN 0.364 nan 8.230 nan 0.000 0.432 138 R N -0.024 120.472 120.500 -0.007 0.000 2.083 138 R HA -0.163 4.175 4.340 -0.003 0.000 0.237 138 R C 2.423 178.698 176.300 -0.041 0.000 1.137 138 R CA 1.476 57.567 56.100 -0.014 0.000 0.951 138 R CB -0.355 29.944 30.300 -0.003 0.000 0.851 138 R HN 0.371 nan 8.270 nan 0.000 0.434 139 R N 0.509 120.987 120.500 -0.037 0.000 2.120 139 R HA -0.084 4.254 4.340 -0.003 0.000 0.234 139 R C 2.344 178.598 176.300 -0.077 0.000 1.123 139 R CA 1.066 57.138 56.100 -0.047 0.000 0.975 139 R CB -0.313 29.968 30.300 -0.033 0.000 0.866 139 R HN 0.226 nan 8.270 nan 0.000 0.446 140 L N 0.688 121.855 121.223 -0.093 0.000 2.109 140 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 140 L C 2.199 178.902 176.870 -0.278 0.000 1.086 140 L CA 1.297 56.050 54.840 -0.146 0.000 0.760 140 L CB -0.256 41.730 42.059 -0.121 0.000 0.910 140 L HN 0.110 nan 8.230 nan 0.000 0.437 141 K N 0.131 120.349 120.400 -0.303 0.000 2.147 141 K HA -0.173 4.146 4.320 -0.003 0.000 0.205 141 K C 1.833 178.287 176.600 -0.244 0.000 1.049 141 K CA 1.165 57.189 56.287 -0.438 0.000 0.936 141 K CB -0.106 32.275 32.500 -0.198 0.000 0.722 141 K HN 0.407 nan 8.250 nan 0.000 0.446 142 E N 0.798 120.916 120.200 -0.138 0.000 2.204 142 E HA -0.169 4.180 4.350 -0.003 0.000 0.195 142 E C 0.955 177.506 176.600 -0.083 0.000 0.990 142 E CA 1.033 57.386 56.400 -0.079 0.000 0.821 142 E CB 0.071 29.739 29.700 -0.054 0.000 0.750 142 E HN 0.125 nan 8.360 nan 0.000 0.477 143 K N 0.368 120.695 120.400 -0.121 0.000 2.437 143 K HA 0.121 4.440 4.320 -0.003 0.000 0.205 143 K C -0.313 176.215 176.600 -0.119 0.000 1.026 143 K CA -0.114 56.116 56.287 -0.095 0.000 1.153 143 K CB 0.449 32.899 32.500 -0.084 0.000 0.863 143 K HN -0.045 nan 8.250 nan 0.000 0.502 144 N N 1.627 120.211 118.700 -0.193 0.000 2.758 144 N HA -0.211 4.528 4.740 -0.003 0.000 0.248 144 N C -1.088 174.224 175.510 -0.331 0.000 1.076 144 N CA 0.728 53.657 53.050 -0.202 0.000 0.696 144 N CB -0.825 37.694 38.487 0.054 0.000 0.979 144 N HN 0.308 nan 8.380 nan 0.000 0.550 145 R N -0.204 119.928 120.500 -0.613 0.000 2.562 145 R HA 0.555 4.894 4.340 -0.003 0.000 0.298 145 R C -0.672 175.189 176.300 -0.732 0.000 0.961 145 R CA -0.436 55.427 56.100 -0.395 0.000 0.881 145 R CB 0.939 31.136 30.300 -0.171 0.000 1.159 145 R HN -0.036 nan 8.270 nan 0.000 0.450 146 F N 1.515 121.489 119.950 0.041 0.000 2.553 146 F HA 0.343 4.871 4.527 0.001 0.000 0.335 146 F C 0.255 176.090 175.800 0.059 0.000 1.148 146 F CA -0.882 57.145 58.000 0.045 0.000 0.963 146 F CB 1.587 40.608 39.000 0.034 0.000 1.217 146 F HN 0.165 nan 8.300 nan 0.000 0.441 147 E N 1.101 121.411 120.200 0.184 0.000 2.232 147 E HA 0.193 4.542 4.350 -0.003 0.000 0.264 147 E C -0.749 175.958 176.600 0.178 0.000 0.973 147 E CA -0.949 55.557 56.400 0.178 0.000 0.849 147 E CB 1.620 31.428 29.700 0.179 0.000 1.198 147 E HN 0.370 nan 8.360 nan 0.000 0.407 148 N N 2.099 120.912 118.700 0.188 0.000 2.399 148 N HA -0.045 4.693 4.740 -0.003 0.000 0.259 148 N C 0.787 176.416 175.510 0.199 0.000 1.160 148 N CA 0.251 53.409 53.050 0.178 0.000 0.946 148 N CB 0.637 39.222 38.487 0.164 0.000 1.156 148 N HN 0.466 nan 8.380 nan 0.000 0.489 149 K N 3.427 123.912 120.400 0.141 0.000 2.020 149 K HA -0.229 4.089 4.320 -0.003 0.000 0.212 149 K C 1.435 178.097 176.600 0.103 0.000 1.050 149 K CA 1.587 57.938 56.287 0.108 0.000 0.929 149 K CB -0.050 32.499 32.500 0.081 0.000 0.714 149 K HN 0.678 nan 8.250 nan 0.000 0.443 150 E N -0.398 119.869 120.200 0.112 0.000 2.070 150 E HA -0.248 4.100 4.350 -0.003 0.000 0.197 150 E C 1.921 178.596 176.600 0.126 0.000 1.004 150 E CA 1.591 58.052 56.400 0.101 0.000 0.805 150 E CB -0.255 29.507 29.700 0.104 0.000 0.744 150 E HN 0.455 nan 8.360 nan 0.000 0.451 151 F N 0.981 120.947 119.950 0.026 0.000 2.102 151 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 151 F C 2.018 177.809 175.800 -0.016 0.000 1.105 151 F CA 1.219 59.230 58.000 0.018 0.000 1.239 151 F CB -0.035 38.993 39.000 0.047 0.000 0.991 151 F HN -0.000 nan 8.300 nan 0.000 0.474 152 L N 0.090 121.313 121.223 -0.001 0.000 2.131 152 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 152 L C 2.442 179.217 176.870 -0.159 0.000 1.092 152 L CA 1.015 55.774 54.840 -0.135 0.000 0.759 152 L CB -0.742 41.340 42.059 0.038 0.000 0.903 152 L HN 0.188 nan 8.230 nan 0.000 0.435 153 E N 0.588 120.738 120.200 -0.084 0.000 2.077 153 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 153 E C 2.120 178.645 176.600 -0.125 0.000 0.989 153 E CA 1.141 57.497 56.400 -0.073 0.000 0.800 153 E CB -0.073 29.610 29.700 -0.028 0.000 0.746 153 E HN 0.500 nan 8.360 nan 0.000 0.452 154 K N 0.502 120.801 120.400 -0.168 0.000 2.057 154 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 154 K C 2.287 178.712 176.600 -0.292 0.000 1.049 154 K CA 1.057 57.233 56.287 -0.185 0.000 0.931 154 K CB -0.123 32.275 32.500 -0.170 0.000 0.714 154 K HN -0.040 nan 8.250 nan 0.000 0.440 155 V N 1.497 121.122 119.914 -0.482 0.000 2.427 155 V HA -0.229 3.890 4.120 -0.003 0.000 0.248 155 V C 2.436 178.336 176.094 -0.323 0.000 1.051 155 V CA 1.581 63.528 62.300 -0.590 0.000 1.048 155 V CB -0.521 30.722 31.823 -0.967 0.000 0.666 155 V HN 0.328 nan 8.190 nan 0.000 0.456 156 R N 0.433 120.840 120.500 -0.156 0.000 2.083 156 R HA -0.201 4.137 4.340 -0.003 0.000 0.237 156 R C 2.411 178.676 176.300 -0.059 0.000 1.137 156 R CA 1.859 57.960 56.100 0.001 0.000 0.951 156 R CB -0.204 30.080 30.300 -0.026 0.000 0.851 156 R HN 0.449 nan 8.270 nan 0.000 0.434 157 K N -0.682 119.632 120.400 -0.142 0.000 2.103 157 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 157 K C 2.051 178.436 176.600 -0.359 0.000 1.048 157 K CA 1.348 57.530 56.287 -0.176 0.000 0.930 157 K CB -0.303 32.115 32.500 -0.136 0.000 0.716 157 K HN 0.402 nan 8.250 nan 0.000 0.444 158 G N 0.867 109.320 108.800 -0.580 0.000 2.446 158 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 158 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 158 G C 1.244 175.669 174.900 -0.792 0.000 1.168 158 G CA 0.652 44.995 45.100 -1.262 0.000 0.771 158 G HN 0.118 nan 8.290 nan 0.000 0.551 159 F N 0.773 120.493 119.950 -0.383 0.000 2.126 159 F HA 0.030 4.555 4.527 -0.003 0.000 0.299 159 F C 2.686 178.374 175.800 -0.187 0.000 1.096 159 F CA 0.858 58.728 58.000 -0.217 0.000 1.255 159 F CB -0.469 38.449 39.000 -0.137 0.000 0.997 159 F HN 0.017 nan 8.300 nan 0.000 0.479 160 L N -0.617 120.607 121.223 0.002 0.000 2.083 160 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 160 L C 2.452 179.282 176.870 -0.068 0.000 1.083 160 L CA 1.061 55.883 54.840 -0.030 0.000 0.752 160 L CB -0.578 41.455 42.059 -0.042 0.000 0.899 160 L HN 0.072 nan 8.230 nan 0.000 0.433 161 E N 0.305 120.412 120.200 -0.155 0.000 2.072 161 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 161 E C 2.360 178.924 176.600 -0.060 0.000 0.985 161 E CA 1.055 57.386 56.400 -0.115 0.000 0.801 161 E CB -0.268 29.331 29.700 -0.168 0.000 0.750 161 E HN 0.466 nan 8.360 nan 0.000 0.452 162 L N 0.581 121.751 121.223 -0.089 0.000 2.131 162 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 162 L C 2.423 179.306 176.870 0.022 0.000 1.092 162 L CA 1.100 55.937 54.840 -0.005 0.000 0.759 162 L CB -0.463 41.596 42.059 -0.000 0.000 0.903 162 L HN 0.046 nan 8.230 nan 0.000 0.435 163 A N -0.311 122.522 122.820 0.021 0.000 2.070 163 A HA -0.176 4.143 4.320 -0.003 0.000 0.220 163 A C 2.300 179.889 177.584 0.009 0.000 1.159 163 A CA 1.431 53.481 52.037 0.021 0.000 0.656 163 A CB -0.216 18.793 19.000 0.015 0.000 0.800 163 A HN 0.364 nan 8.150 nan 0.000 0.453 164 K N -0.927 119.476 120.400 0.004 0.000 2.128 164 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 164 K C 1.602 178.208 176.600 0.011 0.000 1.050 164 K CA 0.734 57.023 56.287 0.004 0.000 0.966 164 K CB -0.005 32.496 32.500 0.000 0.000 0.759 164 K HN 0.225 nan 8.250 nan 0.000 0.454 165 E N 1.504 121.714 120.200 0.018 0.000 2.347 165 E HA -0.074 4.274 4.350 -0.003 0.000 0.196 165 E C 0.179 176.793 176.600 0.023 0.000 1.008 165 E CA 0.763 57.176 56.400 0.023 0.000 0.852 165 E CB 0.203 29.924 29.700 0.035 0.000 0.783 165 E HN 0.510 nan 8.360 nan 0.000 0.505 166 E N -0.300 119.914 120.200 0.023 0.000 2.410 166 E HA 0.396 4.745 4.350 -0.003 0.000 0.269 166 E C -0.814 175.798 176.600 0.020 0.000 0.937 166 E CA -0.856 55.558 56.400 0.023 0.000 0.793 166 E CB 1.147 30.864 29.700 0.029 0.000 1.314 166 E HN -0.208 nan 8.360 nan 0.000 0.447 167 E N 1.101 121.313 120.200 0.020 0.000 2.437 167 E HA 0.006 4.355 4.350 -0.003 0.000 0.263 167 E C -0.375 176.235 176.600 0.016 0.000 1.030 167 E CA -0.049 56.361 56.400 0.016 0.000 0.934 167 E CB 0.038 29.748 29.700 0.017 0.000 0.943 167 E HN 0.483 nan 8.360 nan 0.000 0.444 168 N N -0.466 118.237 118.700 0.006 0.000 2.721 168 N HA -0.181 4.557 4.740 -0.003 0.000 0.249 168 N C -0.694 174.810 175.510 -0.010 0.000 1.072 168 N CA 1.131 54.178 53.050 -0.004 0.000 0.710 168 N CB -1.706 36.781 38.487 -0.000 0.000 0.993 168 N HN 0.366 nan 8.380 nan 0.000 0.547 169 V N -2.941 116.969 119.914 -0.008 0.000 2.417 169 V HA 0.746 4.865 4.120 -0.003 0.000 0.291 169 V C 0.332 176.408 176.094 -0.030 0.000 1.024 169 V CA -0.797 61.494 62.300 -0.015 0.000 0.861 169 V CB 2.375 34.204 31.823 0.009 0.000 0.985 169 V HN -0.073 nan 8.190 nan 0.000 0.436 170 V N 5.525 125.407 119.914 -0.053 0.000 2.417 170 V HA 0.420 4.539 4.120 -0.003 0.000 0.291 170 V C 0.183 176.242 176.094 -0.059 0.000 1.024 170 V CA -0.596 61.670 62.300 -0.057 0.000 0.861 170 V CB 1.779 33.557 31.823 -0.075 0.000 0.985 170 V HN 0.821 nan 8.190 nan 0.000 0.436 171 V N 6.286 126.172 119.914 -0.046 0.000 2.455 171 V HA 0.322 4.440 4.120 -0.003 0.000 0.273 171 V C 0.121 176.188 176.094 -0.046 0.000 1.045 171 V CA -0.197 62.076 62.300 -0.045 0.000 0.976 171 V CB 0.968 32.771 31.823 -0.033 0.000 0.993 171 V HN 0.530 nan 8.190 nan 0.000 0.475 172 I N 3.740 124.282 120.570 -0.047 0.000 2.412 172 I HA 0.304 4.472 4.170 -0.003 0.000 0.296 172 I C 0.237 176.339 176.117 -0.026 0.000 0.987 172 I CA -0.459 60.820 61.300 -0.035 0.000 1.180 172 I CB 1.641 39.627 38.000 -0.023 0.000 1.340 172 I HN 0.565 nan 8.210 nan 0.000 0.455 173 D N 5.753 126.140 120.400 -0.021 0.000 2.402 173 D HA 0.242 4.880 4.640 -0.003 0.000 0.235 173 D C 0.650 176.946 176.300 -0.007 0.000 1.226 173 D CA -0.060 53.930 54.000 -0.016 0.000 0.918 173 D CB 1.002 41.793 40.800 -0.015 0.000 1.043 173 D HN 0.630 nan 8.370 nan 0.000 0.506 174 A N 2.845 125.661 122.820 -0.007 0.000 2.302 174 A HA -0.001 4.317 4.320 -0.003 0.000 0.219 174 A C 1.903 179.487 177.584 -0.001 0.000 1.243 174 A CA 0.414 52.453 52.037 0.003 0.000 0.856 174 A CB -0.210 18.791 19.000 0.002 0.000 0.893 174 A HN 0.503 nan 8.150 nan 0.000 0.491 175 S N -0.572 115.125 115.700 -0.005 0.000 2.461 175 S HA 0.197 4.665 4.470 -0.003 0.000 0.228 175 S C 1.285 175.885 174.600 -0.001 0.000 1.005 175 S CA 0.546 58.743 58.200 -0.004 0.000 0.942 175 S CB -0.487 62.709 63.200 -0.006 0.000 0.776 175 S HN 0.584 nan 8.310 nan 0.000 0.514 176 G N 1.855 110.656 108.800 0.002 0.000 2.525 176 G HA2 0.384 4.342 3.960 -0.003 0.000 0.276 176 G HA3 0.384 4.342 3.960 -0.003 0.000 0.276 176 G C -0.183 174.721 174.900 0.007 0.000 1.388 176 G CA -0.622 44.480 45.100 0.004 0.000 1.050 176 G HN 0.665 nan 8.290 nan 0.000 0.520 177 E N -0.728 119.477 120.200 0.009 0.000 2.374 177 E HA 0.134 4.482 4.350 -0.003 0.000 0.260 177 E C 0.846 177.457 176.600 0.020 0.000 1.101 177 E CA -0.238 56.168 56.400 0.010 0.000 0.907 177 E CB 1.571 31.277 29.700 0.009 0.000 1.014 177 E HN 0.633 nan 8.360 nan 0.000 0.427 178 E N 0.987 121.195 120.200 0.013 0.000 2.048 178 E HA -0.292 4.056 4.350 -0.003 0.000 0.202 178 E C 1.537 178.173 176.600 0.061 0.000 1.021 178 E CA 1.847 58.258 56.400 0.019 0.000 0.825 178 E CB 0.111 29.802 29.700 -0.014 0.000 0.756 178 E HN 0.523 nan 8.360 nan 0.000 0.454 179 E N 0.275 120.509 120.200 0.057 0.000 2.110 179 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 179 E C 2.014 178.684 176.600 0.116 0.000 0.988 179 E CA 0.818 57.282 56.400 0.108 0.000 0.804 179 E CB -0.168 29.576 29.700 0.073 0.000 0.745 179 E HN 0.328 nan 8.360 nan 0.000 0.458 180 E N 0.424 120.662 120.200 0.064 0.000 2.107 180 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 180 E C 2.324 178.945 176.600 0.036 0.000 0.982 180 E CA 0.377 56.799 56.400 0.037 0.000 0.809 180 E CB -0.144 29.567 29.700 0.020 0.000 0.756 180 E HN 0.084 nan 8.360 nan 0.000 0.459 181 V N 1.169 121.119 119.914 0.059 0.000 2.358 181 V HA -0.222 3.897 4.120 -0.003 0.000 0.246 181 V C 2.161 178.314 176.094 0.098 0.000 1.047 181 V CA 1.595 63.933 62.300 0.063 0.000 1.035 181 V CB -0.571 31.294 31.823 0.071 0.000 0.658 181 V HN 0.153 nan 8.190 nan 0.000 0.452 182 F N 1.198 121.133 119.950 -0.026 0.000 2.171 182 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 182 F C 2.326 178.078 175.800 -0.079 0.000 1.090 182 F CA 1.529 59.502 58.000 -0.044 0.000 1.293 182 F CB -0.252 38.710 39.000 -0.063 0.000 1.013 182 F HN -0.017 nan 8.300 nan 0.000 0.486 183 K N 0.490 120.791 120.400 -0.165 0.000 2.148 183 K HA -0.193 4.126 4.320 -0.003 0.000 0.204 183 K C 2.091 178.555 176.600 -0.226 0.000 1.050 183 K CA 1.396 57.527 56.287 -0.260 0.000 0.942 183 K CB -0.587 31.854 32.500 -0.098 0.000 0.724 183 K HN 0.470 nan 8.250 nan 0.000 0.446 184 E N 0.666 120.785 120.200 -0.135 0.000 2.106 184 E HA -0.097 4.251 4.350 -0.003 0.000 0.192 184 E C 2.002 178.517 176.600 -0.141 0.000 0.984 184 E CA 0.598 56.934 56.400 -0.106 0.000 0.806 184 E CB 0.036 29.702 29.700 -0.056 0.000 0.750 184 E HN 0.202 nan 8.360 nan 0.000 0.458 185 I N 0.769 121.237 120.570 -0.169 0.000 2.226 185 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 185 I C 2.290 178.244 176.117 -0.272 0.000 1.100 185 I CA 0.822 62.016 61.300 -0.177 0.000 1.374 185 I CB -0.154 37.801 38.000 -0.074 0.000 1.057 185 I HN 0.210 nan 8.210 nan 0.000 0.413 186 L N 0.121 121.078 121.223 -0.444 0.000 2.083 186 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 186 L C 2.758 179.492 176.870 -0.227 0.000 1.083 186 L CA 1.344 55.931 54.840 -0.422 0.000 0.752 186 L CB -0.573 41.125 42.059 -0.602 0.000 0.899 186 L HN 0.208 nan 8.230 nan 0.000 0.433 187 R N -0.176 120.210 120.500 -0.191 0.000 2.092 187 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 187 R C 2.375 178.614 176.300 -0.101 0.000 1.119 187 R CA 1.273 57.301 56.100 -0.119 0.000 0.970 187 R CB -0.369 29.872 30.300 -0.099 0.000 0.864 187 R HN 0.333 nan 8.270 nan 0.000 0.440 188 A N 0.846 123.597 122.820 -0.115 0.000 1.968 188 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 188 A C 2.051 179.573 177.584 -0.102 0.000 1.169 188 A CA 0.895 52.871 52.037 -0.101 0.000 0.638 188 A CB -0.256 18.677 19.000 -0.110 0.000 0.812 188 A HN 0.184 nan 8.150 nan 0.000 0.446 189 L N 0.390 121.541 121.223 -0.121 0.000 2.395 189 L HA -0.083 4.255 4.340 -0.003 0.000 0.218 189 L C 2.700 179.526 176.870 -0.072 0.000 1.130 189 L CA 1.033 55.809 54.840 -0.108 0.000 0.826 189 L CB -0.133 41.852 42.059 -0.124 0.000 0.941 189 L HN 0.584 nan 8.230 nan 0.000 0.451 190 S N -0.829 114.832 115.700 -0.065 0.000 2.500 190 S HA -0.097 4.371 4.470 -0.003 0.000 0.239 190 S C 1.889 176.472 174.600 -0.028 0.000 0.989 190 S CA 0.853 59.032 58.200 -0.035 0.000 0.951 190 S CB -0.553 62.627 63.200 -0.033 0.000 0.759 190 S HN 0.427 nan 8.310 nan 0.000 0.523 191 G N 0.924 109.700 108.800 -0.040 0.000 2.572 191 G HA2 0.133 4.091 3.960 -0.003 0.000 0.216 191 G HA3 0.133 4.091 3.960 -0.003 0.000 0.216 191 G C 1.269 176.153 174.900 -0.028 0.000 1.133 191 G CA 0.793 45.874 45.100 -0.032 0.000 0.791 191 G HN 0.931 nan 8.290 nan 0.000 0.538 192 V N -3.576 116.317 119.914 -0.034 0.000 3.539 192 V HA 0.535 4.654 4.120 -0.003 0.000 0.262 192 V C 0.517 176.596 176.094 -0.025 0.000 1.381 192 V CA -0.184 62.097 62.300 -0.031 0.000 1.060 192 V CB -0.013 31.783 31.823 -0.045 0.000 0.842 192 V HN 0.051 nan 8.190 nan 0.000 0.445 193 L N 1.311 122.517 121.223 -0.028 0.000 2.354 193 L HA 0.696 5.034 4.340 -0.003 0.000 0.264 193 L C -0.404 176.482 176.870 0.027 0.000 1.008 193 L CA -0.938 53.895 54.840 -0.010 0.000 0.819 193 L CB 2.313 44.329 42.059 -0.072 0.000 1.339 193 L HN 0.012 nan 8.230 nan 0.000 0.420 194 R N 2.735 123.279 120.500 0.074 0.000 2.391 194 R HA 0.406 4.744 4.340 -0.003 0.000 0.310 194 R C -0.620 175.737 176.300 0.095 0.000 1.174 194 R CA -0.174 55.967 56.100 0.069 0.000 1.118 194 R CB 0.320 30.659 30.300 0.065 0.000 1.134 194 R HN 0.469 nan 8.270 nan 0.000 0.524 195 V N 0.000 119.963 119.914 0.082 0.000 2.409 195 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 195 V CA 0.000 62.373 62.300 0.121 0.000 1.235 195 V CB 0.000 31.946 31.823 0.205 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556