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 1gul_1_C DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.355 176.300 0.091 0.000 0.893 4 R CA 0.000 56.146 56.100 0.077 0.000 0.921 4 R CB 0.000 30.331 30.300 0.051 0.000 0.687 5 P HA 0.053 nan 4.420 nan 0.000 0.267 5 P C -1.365 175.991 177.300 0.094 0.000 1.200 5 P CA -0.102 63.059 63.100 0.103 0.000 0.772 5 P CB 0.621 32.375 31.700 0.091 0.000 0.855 6 K N 2.424 122.847 120.400 0.037 0.000 2.413 6 K HA 0.430 4.752 4.320 0.003 0.000 0.257 6 K C -1.412 175.126 176.600 -0.104 0.000 0.946 6 K CA -0.710 55.553 56.287 -0.041 0.000 0.823 6 K CB 0.590 33.058 32.500 -0.053 0.000 1.109 6 K HN 0.199 nan 8.250 nan 0.000 0.427 7 L N 5.019 126.134 121.223 -0.181 0.000 2.272 7 L HA 0.300 4.642 4.340 0.003 0.000 0.289 7 L C -0.298 176.398 176.870 -0.289 0.000 1.032 7 L CA -0.249 54.496 54.840 -0.157 0.000 0.810 7 L CB 1.061 43.054 42.059 -0.110 0.000 1.205 7 L HN 0.561 nan 8.230 nan 0.000 0.422 8 H N 4.468 123.587 119.070 0.083 0.000 2.556 8 H HA 0.478 5.036 4.556 0.003 0.000 0.310 8 H C -1.236 174.301 175.328 0.348 0.000 1.057 8 H CA -0.269 55.866 56.048 0.145 0.000 1.264 8 H CB 1.372 31.195 29.762 0.102 0.000 1.404 8 H HN 0.504 nan 8.280 nan 0.000 0.462 9 Y N 2.431 122.879 120.300 0.247 0.000 2.765 9 Y HA 0.100 4.652 4.550 0.003 0.000 0.350 9 Y C -2.753 173.389 175.900 0.403 0.000 1.196 9 Y CA -1.789 56.498 58.100 0.312 0.000 1.119 9 Y CB 1.362 39.997 38.460 0.292 0.000 1.368 9 Y HN 0.388 nan 8.280 nan 0.000 0.463 10 P HA 0.065 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.281 0.000 1.233 10 P CA 0.101 63.268 63.100 0.111 0.000 0.789 10 P CB 0.464 32.135 31.700 -0.047 0.000 0.951 11 N N 0.667 119.320 118.700 -0.079 0.000 2.663 11 N HA 0.372 5.113 4.740 0.003 0.000 0.250 11 N C -0.297 175.130 175.510 -0.139 0.000 1.129 11 N CA 0.208 52.895 53.050 -0.606 0.000 0.995 11 N CB -0.932 36.807 38.487 -1.245 0.000 1.324 11 N HN 0.554 nan 8.380 nan 0.000 0.512 12 G N 1.604 110.436 108.800 0.052 0.000 2.441 12 G HA2 0.164 4.126 3.960 0.003 0.000 0.294 12 G HA3 0.164 4.126 3.960 0.003 0.000 0.294 12 G C 0.280 175.178 174.900 -0.003 0.000 1.393 12 G CA -0.670 44.309 45.100 -0.202 0.000 0.796 12 G HN 0.334 nan 8.290 nan 0.000 0.494 13 R N -0.319 120.066 120.500 -0.191 0.000 2.078 13 R HA 0.235 4.577 4.340 0.003 0.000 0.224 13 R C 2.237 178.649 176.300 0.187 0.000 1.149 13 R CA 1.829 57.940 56.100 0.019 0.000 0.916 13 R CB -0.922 29.367 30.300 -0.018 0.000 0.821 13 R HN 1.415 nan 8.270 nan 0.000 0.434 14 G N 0.600 109.566 108.800 0.277 0.000 2.652 14 G HA2 -0.410 3.551 3.960 0.003 0.000 0.318 14 G HA3 -0.410 3.551 3.960 0.003 0.000 0.318 14 G C 0.556 175.591 174.900 0.225 0.000 1.295 14 G CA 0.955 46.334 45.100 0.465 0.000 0.999 14 G HN 0.433 nan 8.290 nan 0.000 0.548 15 R N -0.662 119.947 120.500 0.182 0.000 2.246 15 R HA 0.214 4.555 4.340 0.003 0.000 0.199 15 R C 2.562 178.741 176.300 -0.202 0.000 0.984 15 R CA 1.116 57.213 56.100 -0.006 0.000 1.015 15 R CB -0.152 30.170 30.300 0.036 0.000 0.930 15 R HN 0.426 nan 8.270 nan 0.000 0.475 16 M N 1.198 120.475 119.600 -0.539 0.000 2.394 16 M HA -0.063 4.419 4.480 0.003 0.000 0.264 16 M C 1.693 177.884 176.300 -0.182 0.000 1.073 16 M CA 1.508 56.496 55.300 -0.521 0.000 1.111 16 M CB 0.088 32.088 32.600 -0.999 0.000 1.401 16 M HN -0.123 nan 8.290 nan 0.000 0.448 17 E N -0.396 119.776 120.200 -0.047 0.000 2.130 17 E HA -0.160 4.192 4.350 0.003 0.000 0.196 17 E C 1.719 178.456 176.600 0.229 0.000 0.998 17 E CA 1.928 58.412 56.400 0.140 0.000 0.806 17 E CB -0.168 29.660 29.700 0.213 0.000 0.738 17 E HN 0.606 nan 8.360 nan 0.000 0.459 18 S N -0.727 115.034 115.700 0.100 0.000 2.382 18 S HA -0.150 4.322 4.470 0.003 0.000 0.228 18 S C 2.063 176.684 174.600 0.035 0.000 1.027 18 S CA 1.189 59.432 58.200 0.072 0.000 0.991 18 S CB -0.313 62.869 63.200 -0.031 0.000 0.823 18 S HN 0.146 nan 8.310 nan 0.000 0.469 19 V N 2.341 122.223 119.914 -0.053 0.000 2.343 19 V HA -0.187 3.934 4.120 0.003 0.000 0.247 19 V C 2.481 178.450 176.094 -0.209 0.000 1.051 19 V CA 1.673 63.892 62.300 -0.135 0.000 1.036 19 V CB -0.714 30.995 31.823 -0.189 0.000 0.654 19 V HN 0.389 nan 8.190 nan 0.000 0.451 20 R N -1.255 119.142 120.500 -0.172 0.000 2.073 20 R HA -0.208 4.134 4.340 0.003 0.000 0.234 20 R C 2.162 178.271 176.300 -0.320 0.000 1.134 20 R CA 2.164 58.144 56.100 -0.199 0.000 0.952 20 R CB -0.531 29.854 30.300 0.141 0.000 0.850 20 R HN 0.503 nan 8.270 nan 0.000 0.433 21 W N 0.530 121.612 121.300 -0.362 0.000 2.318 21 W HA -0.223 4.438 4.660 0.002 0.000 0.313 21 W C 2.238 178.486 176.519 -0.451 0.000 1.221 21 W CA 1.260 58.260 57.345 -0.575 0.000 1.266 21 W CB -0.547 28.755 29.460 -0.263 0.000 1.150 21 W HN -0.135 nan 8.180 nan 0.000 0.496 22 V N 0.183 120.076 119.914 -0.035 0.000 2.307 22 V HA -0.300 3.822 4.120 0.003 0.000 0.245 22 V C 2.145 178.146 176.094 -0.155 0.000 1.045 22 V CA 1.646 63.896 62.300 -0.083 0.000 1.024 22 V CB -1.116 30.660 31.823 -0.079 0.000 0.651 22 V HN 0.167 nan 8.190 nan 0.000 0.449 23 L N 0.130 121.246 121.223 -0.178 0.000 1.990 23 L HA -0.245 4.096 4.340 0.003 0.000 0.213 23 L C 2.790 179.599 176.870 -0.101 0.000 1.072 23 L CA 1.912 56.667 54.840 -0.141 0.000 0.755 23 L CB -0.863 41.104 42.059 -0.153 0.000 0.889 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 A N -0.143 122.591 122.820 -0.142 0.000 1.892 24 A HA -0.267 4.055 4.320 0.003 0.000 0.218 24 A C 2.500 179.965 177.584 -0.198 0.000 1.188 24 A CA 2.135 54.044 52.037 -0.213 0.000 0.631 24 A CB -0.912 17.710 19.000 -0.630 0.000 0.822 24 A HN 0.465 nan 8.150 nan 0.000 0.447 25 A N -0.357 122.330 122.820 -0.222 0.000 1.908 25 A HA 0.157 4.479 4.320 0.003 0.000 0.218 25 A C 2.355 179.878 177.584 -0.101 0.000 1.181 25 A CA 2.031 54.002 52.037 -0.109 0.000 0.627 25 A CB -0.924 18.054 19.000 -0.037 0.000 0.818 25 A HN 1.220 nan 8.150 nan 0.000 0.445 26 A N -1.715 121.009 122.820 -0.160 0.000 2.239 26 A HA 0.379 4.701 4.320 0.003 0.000 0.209 26 A C 1.834 179.307 177.584 -0.185 0.000 1.171 26 A CA 1.263 53.164 52.037 -0.227 0.000 0.768 26 A CB -1.133 17.573 19.000 -0.491 0.000 0.790 26 A HN 1.957 nan 8.150 nan 0.000 0.478 27 G N -1.605 107.124 108.800 -0.118 0.000 2.143 27 G HA2 -0.201 3.760 3.960 0.003 0.000 0.248 27 G HA3 -0.201 3.760 3.960 0.003 0.000 0.248 27 G C 0.117 174.987 174.900 -0.051 0.000 0.991 27 G CA 0.233 45.294 45.100 -0.066 0.000 0.689 27 G HN 0.820 nan 8.290 nan 0.000 0.522 28 V N 0.630 120.505 119.914 -0.064 0.000 2.432 28 V HA 0.413 4.535 4.120 0.003 0.000 0.275 28 V C 0.710 176.864 176.094 0.100 0.000 1.043 28 V CA -0.513 61.794 62.300 0.011 0.000 0.925 28 V CB 1.625 33.434 31.823 -0.023 0.000 0.985 28 V HN 0.401 nan 8.190 nan 0.000 0.466 29 E N 3.789 124.022 120.200 0.054 0.000 2.313 29 E HA 0.637 4.989 4.350 0.003 0.000 0.272 29 E C -1.002 175.647 176.600 0.081 0.000 1.038 29 E CA -0.206 56.170 56.400 -0.039 0.000 0.863 29 E CB 1.393 31.046 29.700 -0.079 0.000 1.060 29 E HN 0.594 nan 8.360 nan 0.000 0.402 30 F N -0.808 119.130 119.950 -0.020 0.000 2.711 30 F HA 0.495 5.024 4.527 0.002 0.000 0.313 30 F C -1.031 174.743 175.800 -0.043 0.000 1.141 30 F CA -1.225 56.759 58.000 -0.026 0.000 0.941 30 F CB 1.041 40.026 39.000 -0.025 0.000 1.349 30 F HN 0.147 nan 8.300 nan 0.000 0.464 31 D N 0.041 120.586 120.400 0.240 0.000 2.392 31 D HA 0.467 5.109 4.640 0.003 0.000 0.246 31 D C -1.272 175.080 176.300 0.087 0.000 1.013 31 D CA -0.453 53.590 54.000 0.071 0.000 0.993 31 D CB 2.245 43.026 40.800 -0.031 0.000 1.219 31 D HN 0.663 nan 8.370 nan 0.000 0.538 32 E N 0.212 120.332 120.200 -0.134 0.000 2.272 32 E HA 0.308 4.660 4.350 0.003 0.000 0.269 32 E C -1.077 175.132 176.600 -0.651 0.000 0.877 32 E CA -0.559 55.614 56.400 -0.379 0.000 0.755 32 E CB 2.805 32.215 29.700 -0.483 0.000 1.192 32 E HN 0.303 nan 8.360 nan 0.000 0.422 33 E N 3.236 123.034 120.200 -0.670 0.000 2.207 33 E HA 0.225 4.577 4.350 0.003 0.000 0.250 33 E C -1.205 175.195 176.600 -0.332 0.000 0.890 33 E CA -0.547 55.550 56.400 -0.505 0.000 0.749 33 E CB 0.563 30.008 29.700 -0.426 0.000 1.193 33 E HN 0.245 nan 8.360 nan 0.000 0.423 34 F N 3.364 123.331 119.950 0.029 0.000 2.484 34 F HA 0.213 4.742 4.527 0.003 0.000 0.360 34 F C 0.455 176.277 175.800 0.037 0.000 1.101 34 F CA -0.410 57.623 58.000 0.055 0.000 1.251 34 F CB 0.389 39.423 39.000 0.055 0.000 1.132 34 F HN 0.329 nan 8.300 nan 0.000 0.570 35 L N 3.713 125.098 121.223 0.270 0.000 2.292 35 L HA 0.332 4.674 4.340 0.003 0.000 0.284 35 L C 0.658 177.538 176.870 0.016 0.000 1.065 35 L CA -0.007 54.880 54.840 0.078 0.000 0.806 35 L CB 1.034 43.068 42.059 -0.043 0.000 1.175 35 L HN 0.700 nan 8.230 nan 0.000 0.431 36 E N 0.329 120.515 120.200 -0.024 0.000 2.453 36 E HA 0.085 4.437 4.350 0.003 0.000 0.211 36 E C 0.090 176.626 176.600 -0.108 0.000 0.897 36 E CA 0.157 56.525 56.400 -0.053 0.000 1.063 36 E CB 1.147 30.844 29.700 -0.005 0.000 1.080 36 E HN 0.756 nan 8.360 nan 0.000 0.512 37 T N -2.247 112.227 114.554 -0.134 0.000 2.864 37 T HA 0.373 4.725 4.350 0.003 0.000 0.299 37 T C 0.396 174.951 174.700 -0.242 0.000 1.166 37 T CA -0.833 61.172 62.100 -0.158 0.000 1.007 37 T CB 2.420 71.236 68.868 -0.087 0.000 1.219 37 T HN -0.240 nan 8.240 nan 0.000 0.506 38 K N 0.405 120.647 120.400 -0.263 0.000 2.044 38 K HA -0.128 4.194 4.320 0.003 0.000 0.210 38 K C 2.157 178.474 176.600 -0.472 0.000 1.049 38 K CA 1.931 57.966 56.287 -0.420 0.000 0.927 38 K CB -0.213 32.082 32.500 -0.342 0.000 0.713 38 K HN 0.748 nan 8.250 nan 0.000 0.443 39 E N 0.510 120.597 120.200 -0.187 0.000 2.058 39 E HA -0.284 4.067 4.350 0.003 0.000 0.194 39 E C 1.883 178.486 176.600 0.006 0.000 0.997 39 E CA 1.756 58.159 56.400 0.005 0.000 0.801 39 E CB 0.019 29.763 29.700 0.074 0.000 0.746 39 E HN 0.465 nan 8.360 nan 0.000 0.450 40 Q N 0.168 119.942 119.800 -0.043 0.000 2.170 40 Q HA -0.167 4.174 4.340 0.003 0.000 0.203 40 Q C 2.312 178.303 176.000 -0.015 0.000 0.976 40 Q CA 1.066 56.864 55.803 -0.008 0.000 0.858 40 Q CB -0.205 28.529 28.738 -0.007 0.000 0.907 40 Q HN 0.228 nan 8.270 nan 0.000 0.433 41 L N -0.302 120.848 121.223 -0.122 0.000 2.027 41 L HA -0.171 4.171 4.340 0.003 0.000 0.206 41 L C 1.879 178.748 176.870 -0.002 0.000 1.074 41 L CA 1.768 56.541 54.840 -0.113 0.000 0.745 41 L CB -0.661 41.235 42.059 -0.271 0.000 0.898 41 L HN 0.092 nan 8.230 nan 0.000 0.433 42 Y N 0.862 121.173 120.300 0.019 0.000 2.151 42 Y HA -0.278 4.274 4.550 0.003 0.000 0.284 42 Y C 2.475 178.398 175.900 0.039 0.000 1.166 42 Y CA 1.788 59.905 58.100 0.029 0.000 1.163 42 Y CB -0.901 37.570 38.460 0.018 0.000 0.974 42 Y HN 0.321 nan 8.280 nan 0.000 0.511 43 K N -0.886 119.650 120.400 0.226 0.000 2.147 43 K HA -0.152 4.169 4.320 0.003 0.000 0.205 43 K C 1.966 178.673 176.600 0.178 0.000 1.049 43 K CA 1.167 57.551 56.287 0.162 0.000 0.936 43 K CB -0.459 32.112 32.500 0.118 0.000 0.722 43 K HN 0.137 nan 8.250 nan 0.000 0.446 44 L N 1.884 123.204 121.223 0.162 0.000 2.056 44 L HA -0.147 4.194 4.340 0.003 0.000 0.207 44 L C 2.176 179.188 176.870 0.237 0.000 1.078 44 L CA 1.714 56.672 54.840 0.196 0.000 0.749 44 L CB -0.397 41.706 42.059 0.074 0.000 0.901 44 L HN 0.176 nan 8.230 nan 0.000 0.433 45 Q N -1.053 118.849 119.800 0.171 0.000 2.016 45 Q HA -0.242 4.100 4.340 0.003 0.000 0.200 45 Q C 1.892 177.938 176.000 0.076 0.000 0.978 45 Q CA 1.746 57.631 55.803 0.136 0.000 0.833 45 Q CB -0.188 28.670 28.738 0.199 0.000 0.895 45 Q HN 0.531 nan 8.270 nan 0.000 0.427 46 D N -0.182 120.275 120.400 0.095 0.000 2.133 46 D HA -0.140 4.501 4.640 0.003 0.000 0.195 46 D C 1.585 177.862 176.300 -0.039 0.000 0.997 46 D CA 1.505 55.522 54.000 0.029 0.000 0.840 46 D CB -0.348 40.476 40.800 0.041 0.000 0.947 46 D HN 0.301 nan 8.370 nan 0.000 0.452 47 G N -1.129 107.638 108.800 -0.055 0.000 2.956 47 G HA2 -0.111 3.851 3.960 0.003 0.000 0.207 47 G HA3 -0.111 3.851 3.960 0.003 0.000 0.207 47 G C 0.153 174.693 174.900 -0.600 0.000 1.162 47 G CA 0.256 45.186 45.100 -0.284 0.000 0.796 47 G HN 0.286 nan 8.290 nan 0.000 0.527 48 N N 0.143 118.636 118.700 -0.346 0.000 2.780 48 N HA -0.131 4.610 4.740 0.003 0.000 0.248 48 N C 0.344 175.644 175.510 -0.350 0.000 1.102 48 N CA 0.846 53.724 53.050 -0.287 0.000 0.697 48 N CB -1.488 36.869 38.487 -0.218 0.000 1.028 48 N HN 0.567 nan 8.380 nan 0.000 0.554 49 H N -0.493 118.541 119.070 -0.059 0.000 2.547 49 H HA 0.223 4.781 4.556 0.003 0.000 0.272 49 H C 0.865 176.135 175.328 -0.096 0.000 0.971 49 H CA 0.304 56.298 56.048 -0.091 0.000 1.245 49 H CB 0.882 30.565 29.762 -0.132 0.000 1.440 49 H HN 0.234 nan 8.280 nan 0.000 0.540 50 L N 2.303 123.558 121.223 0.053 0.000 2.264 50 L HA 0.061 4.403 4.340 0.003 0.000 0.287 50 L C 1.375 178.214 176.870 -0.052 0.000 1.039 50 L CA -0.397 54.456 54.840 0.022 0.000 0.829 50 L CB 1.754 43.856 42.059 0.071 0.000 1.211 50 L HN 0.042 nan 8.230 nan 0.000 0.427 51 L N 3.694 124.829 121.223 -0.147 0.000 2.051 51 L HA -0.192 4.150 4.340 0.003 0.000 0.214 51 L C 1.160 177.737 176.870 -0.487 0.000 1.076 51 L CA 2.355 56.964 54.840 -0.385 0.000 0.758 51 L CB -0.239 41.479 42.059 -0.568 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.433 52 F N -0.846 119.117 119.950 0.023 0.000 2.735 52 F HA 0.278 4.806 4.527 0.003 0.000 0.308 52 F C 0.794 176.614 175.800 0.033 0.000 1.112 52 F CA -0.562 57.451 58.000 0.022 0.000 1.235 52 F CB 0.106 39.116 39.000 0.017 0.000 1.027 52 F HN 0.030 nan 8.300 nan 0.000 0.528 53 Q N -0.783 119.106 119.800 0.148 0.000 2.424 53 Q HA -0.228 4.113 4.340 0.003 0.000 0.234 53 Q C -0.243 175.846 176.000 0.149 0.000 0.748 53 Q CA 0.907 56.793 55.803 0.138 0.000 1.286 53 Q CB -1.923 26.899 28.738 0.139 0.000 1.494 53 Q HN 0.539 nan 8.270 nan 0.000 0.683 54 Q N -0.369 119.524 119.800 0.155 0.000 2.496 54 Q HA 0.775 5.116 4.340 0.003 0.000 0.286 54 Q C -0.099 175.998 176.000 0.161 0.000 1.103 54 Q CA -0.648 55.238 55.803 0.138 0.000 0.813 54 Q CB 2.557 31.355 28.738 0.100 0.000 1.444 54 Q HN 0.109 nan 8.270 nan 0.000 0.443 55 V N -2.317 117.712 119.914 0.192 0.000 2.881 55 V HA 0.665 4.787 4.120 0.003 0.000 0.316 55 V C -2.571 173.703 176.094 0.300 0.000 1.070 55 V CA -2.541 59.929 62.300 0.283 0.000 0.976 55 V CB 0.921 32.993 31.823 0.415 0.000 1.038 55 V HN 0.580 nan 8.190 nan 0.000 0.446 56 P HA 0.299 nan 4.420 nan 0.000 0.269 56 P C -0.676 176.729 177.300 0.175 0.000 1.209 56 P CA 0.006 63.247 63.100 0.235 0.000 0.776 56 P CB 0.397 32.105 31.700 0.012 0.000 0.876 57 M N 2.793 122.512 119.600 0.200 0.000 2.386 57 M HA 0.405 4.887 4.480 0.003 0.000 0.293 57 M C -2.020 174.386 176.300 0.177 0.000 1.120 57 M CA -0.879 54.507 55.300 0.145 0.000 0.909 57 M CB 2.293 34.953 32.600 0.100 0.000 1.661 57 M HN 0.008 nan 8.290 nan 0.000 0.452 58 V N 4.084 124.062 119.914 0.108 0.000 2.638 58 V HA 0.410 4.531 4.120 0.003 0.000 0.306 58 V C -0.720 175.419 176.094 0.075 0.000 1.052 58 V CA -0.728 61.627 62.300 0.090 0.000 0.885 58 V CB 2.318 34.148 31.823 0.012 0.000 0.999 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 E N 5.104 125.367 120.200 0.105 0.000 2.081 59 E HA 0.639 4.991 4.350 0.003 0.000 0.281 59 E C -0.799 175.832 176.600 0.051 0.000 0.986 59 E CA -0.192 56.251 56.400 0.071 0.000 0.796 59 E CB 2.299 32.058 29.700 0.099 0.000 1.085 59 E HN 0.565 nan 8.360 nan 0.000 0.398 60 I N 2.008 122.592 120.570 0.024 0.000 2.752 60 I HA 0.123 4.294 4.170 0.003 0.000 0.295 60 I C -1.178 174.957 176.117 0.030 0.000 1.219 60 I CA -0.486 60.847 61.300 0.055 0.000 1.030 60 I CB 1.779 39.836 38.000 0.095 0.000 1.259 60 I HN 0.351 nan 8.210 nan 0.000 0.423 61 D N 5.411 125.860 120.400 0.082 0.000 2.751 61 D HA -0.189 4.453 4.640 0.003 0.000 0.233 61 D C 0.930 177.246 176.300 0.027 0.000 1.149 61 D CA 1.872 55.921 54.000 0.081 0.000 0.682 61 D CB -1.255 39.649 40.800 0.173 0.000 1.068 61 D HN 1.264 nan 8.370 nan 0.000 0.429 62 G N -1.846 106.965 108.800 0.019 0.000 2.162 62 G HA2 -0.355 3.607 3.960 0.003 0.000 0.260 62 G HA3 -0.355 3.607 3.960 0.003 0.000 0.260 62 G C 0.332 175.222 174.900 -0.017 0.000 0.976 62 G CA 0.824 45.928 45.100 0.006 0.000 0.655 62 G HN 0.463 nan 8.290 nan 0.000 0.533 63 M N -0.920 118.650 119.600 -0.049 0.000 2.762 63 M HA 0.598 5.079 4.480 0.003 0.000 0.306 63 M C 0.116 176.383 176.300 -0.055 0.000 1.223 63 M CA -0.664 54.590 55.300 -0.076 0.000 0.896 63 M CB 1.828 34.331 32.600 -0.163 0.000 1.684 63 M HN -0.055 nan 8.290 nan 0.000 0.491 64 K N 2.305 122.675 120.400 -0.051 0.000 2.499 64 K HA 0.494 4.816 4.320 0.003 0.000 0.215 64 K C -1.368 175.204 176.600 -0.046 0.000 1.041 64 K CA -0.186 56.085 56.287 -0.027 0.000 1.031 64 K CB 0.338 32.833 32.500 -0.008 0.000 1.479 64 K HN 0.537 nan 8.250 nan 0.000 0.518 65 L N 2.525 123.715 121.223 -0.055 0.000 2.417 65 L HA 0.409 4.751 4.340 0.003 0.000 0.268 65 L C 0.474 177.345 176.870 0.002 0.000 1.158 65 L CA -0.794 54.016 54.840 -0.050 0.000 0.819 65 L CB 0.729 42.740 42.059 -0.080 0.000 1.112 65 L HN 0.225 nan 8.230 nan 0.000 0.458 66 V N -0.439 119.489 119.914 0.023 0.000 3.102 66 V HA 0.594 4.716 4.120 0.003 0.000 0.312 66 V C -1.076 175.072 176.094 0.090 0.000 1.135 66 V CA -0.758 61.584 62.300 0.070 0.000 1.022 66 V CB 1.922 33.801 31.823 0.092 0.000 1.056 66 V HN 0.847 nan 8.190 nan 0.000 0.436 67 Q N 0.942 120.800 119.800 0.096 0.000 2.476 67 Q HA -0.126 4.216 4.340 0.003 0.000 0.256 67 Q C 0.882 176.888 176.000 0.009 0.000 1.269 67 Q CA 0.842 56.683 55.803 0.064 0.000 0.627 67 Q CB -1.664 27.126 28.738 0.086 0.000 0.751 67 Q HN 1.230 nan 8.270 nan 0.000 0.317 68 T N 1.779 116.326 114.554 -0.011 0.000 2.620 68 T HA -0.270 4.082 4.350 0.003 0.000 0.267 68 T C 1.706 176.342 174.700 -0.106 0.000 1.044 68 T CA 2.146 64.214 62.100 -0.054 0.000 1.161 68 T CB -0.030 68.807 68.868 -0.052 0.000 0.862 68 T HN 0.498 nan 8.240 nan 0.000 0.438 69 R N 0.962 121.385 120.500 -0.128 0.000 2.120 69 R HA 0.001 4.342 4.340 0.003 0.000 0.234 69 R C 2.923 178.904 176.300 -0.531 0.000 1.123 69 R CA 1.450 57.370 56.100 -0.300 0.000 0.975 69 R CB -0.347 29.828 30.300 -0.209 0.000 0.866 69 R HN 0.287 nan 8.270 nan 0.000 0.446 70 S N 0.911 116.484 115.700 -0.212 0.000 2.383 70 S HA -0.039 4.433 4.470 0.003 0.000 0.227 70 S C 1.974 176.582 174.600 0.014 0.000 1.026 70 S CA 0.895 59.064 58.200 -0.051 0.000 0.981 70 S CB -0.117 63.121 63.200 0.065 0.000 0.818 70 S HN 0.192 nan 8.310 nan 0.000 0.472 71 I N 1.559 122.121 120.570 -0.015 0.000 2.179 71 I HA -0.186 3.985 4.170 0.003 0.000 0.242 71 I C 2.098 178.249 176.117 0.057 0.000 1.088 71 I CA 1.134 62.458 61.300 0.040 0.000 1.357 71 I CB -0.418 37.581 38.000 -0.002 0.000 1.051 71 I HN 0.226 nan 8.210 nan 0.000 0.409 72 L N -0.217 120.969 121.223 -0.062 0.000 2.012 72 L HA -0.261 4.081 4.340 0.003 0.000 0.210 72 L C 2.591 179.483 176.870 0.036 0.000 1.073 72 L CA 1.750 56.551 54.840 -0.065 0.000 0.748 72 L CB -1.084 40.886 42.059 -0.147 0.000 0.891 72 L HN 0.352 nan 8.230 nan 0.000 0.431 73 H N -2.164 116.971 119.070 0.109 0.000 2.353 73 H HA -0.248 4.310 4.556 0.003 0.000 0.300 73 H C 2.136 177.619 175.328 0.257 0.000 1.090 73 H CA 1.606 57.801 56.048 0.244 0.000 1.327 73 H CB -0.119 29.856 29.762 0.356 0.000 1.383 73 H HN 0.261 nan 8.280 nan 0.000 0.508 74 Y N 1.589 122.033 120.300 0.240 0.000 2.097 74 Y HA -0.245 4.307 4.550 0.004 0.000 0.282 74 Y C 2.228 178.219 175.900 0.151 0.000 1.152 74 Y CA 1.528 59.728 58.100 0.166 0.000 1.136 74 Y CB -0.448 38.074 38.460 0.104 0.000 0.975 74 Y HN 0.073 nan 8.280 nan 0.000 0.498 75 I N 0.130 120.764 120.570 0.107 0.000 2.226 75 I HA -0.339 3.832 4.170 0.003 0.000 0.245 75 I C 2.701 178.870 176.117 0.085 0.000 1.100 75 I CA 1.228 62.566 61.300 0.064 0.000 1.374 75 I CB -0.881 37.177 38.000 0.097 0.000 1.057 75 I HN 0.339 nan 8.210 nan 0.000 0.413 76 A N 0.453 123.312 122.820 0.065 0.000 1.883 76 A HA -0.269 4.053 4.320 0.003 0.000 0.217 76 A C 2.018 179.674 177.584 0.119 0.000 1.186 76 A CA 2.235 54.301 52.037 0.050 0.000 0.624 76 A CB -0.635 18.287 19.000 -0.129 0.000 0.822 76 A HN 0.338 nan 8.150 nan 0.000 0.444 77 D N -0.603 119.887 120.400 0.150 0.000 2.219 77 D HA -0.059 4.583 4.640 0.003 0.000 0.205 77 D C 1.567 177.794 176.300 -0.122 0.000 0.970 77 D CA 0.804 54.846 54.000 0.070 0.000 0.851 77 D CB -0.028 40.813 40.800 0.068 0.000 0.943 77 D HN 0.185 nan 8.370 nan 0.000 0.488 78 K N -0.180 120.053 120.400 -0.277 0.000 2.459 78 K HA 0.006 4.327 4.320 0.003 0.000 0.193 78 K C 0.283 176.550 176.600 -0.555 0.000 1.030 78 K CA 0.403 56.408 56.287 -0.469 0.000 1.026 78 K CB -0.025 32.069 32.500 -0.677 0.000 0.809 78 K HN 0.336 nan 8.250 nan 0.000 0.504 79 H N -0.221 118.798 119.070 -0.085 0.000 2.637 79 H HA 0.213 4.770 4.556 0.002 0.000 0.245 79 H C -0.425 174.878 175.328 -0.041 0.000 1.190 79 H CA -0.328 55.685 56.048 -0.057 0.000 0.934 79 H CB -0.020 29.709 29.762 -0.055 0.000 1.950 79 H HN 0.130 nan 8.280 nan 0.000 0.614 80 N N 1.424 120.151 118.700 0.046 0.000 2.721 80 N HA -0.188 4.554 4.740 0.003 0.000 0.249 80 N C -0.376 175.154 175.510 0.033 0.000 1.072 80 N CA 0.245 53.315 53.050 0.034 0.000 0.710 80 N CB -0.597 37.894 38.487 0.006 0.000 0.993 80 N HN 0.477 nan 8.380 nan 0.000 0.547 81 L N -0.469 120.787 121.223 0.055 0.000 2.910 81 L HA 0.258 4.600 4.340 0.003 0.000 0.252 81 L C 0.403 177.281 176.870 0.013 0.000 1.195 81 L CA -0.179 54.662 54.840 0.001 0.000 1.003 81 L CB 0.187 42.221 42.059 -0.042 0.000 1.328 81 L HN 0.076 nan 8.230 nan 0.000 0.540 82 F N 1.213 121.154 119.950 -0.015 0.000 2.805 82 F HA 0.554 5.082 4.527 0.002 0.000 0.317 82 F C 1.150 176.930 175.800 -0.032 0.000 1.146 82 F CA -0.531 57.457 58.000 -0.019 0.000 1.265 82 F CB 0.178 39.163 39.000 -0.024 0.000 0.992 82 F HN 0.091 nan 8.300 nan 0.000 0.511 83 G N 1.312 110.227 108.800 0.192 0.000 2.698 83 G HA2 -0.244 3.718 3.960 0.003 0.000 0.225 83 G HA3 -0.244 3.718 3.960 0.003 0.000 0.225 83 G C 0.521 175.446 174.900 0.043 0.000 1.345 83 G CA -0.225 44.934 45.100 0.099 0.000 0.871 83 G HN 0.252 nan 8.290 nan 0.000 0.540 84 K N 0.202 120.609 120.400 0.012 0.000 2.477 84 K HA 0.206 4.528 4.320 0.003 0.000 0.208 84 K C 0.400 176.987 176.600 -0.022 0.000 1.117 84 K CA 0.579 56.861 56.287 -0.008 0.000 1.039 84 K CB 0.654 33.148 32.500 -0.010 0.000 0.937 84 K HN 0.891 nan 8.250 nan 0.000 0.570 85 N N -1.629 117.055 118.700 -0.028 0.000 3.185 85 N HA 0.001 4.743 4.740 0.003 0.000 0.238 85 N C 0.122 175.595 175.510 -0.061 0.000 1.451 85 N CA -0.733 52.291 53.050 -0.043 0.000 0.888 85 N CB 0.283 38.754 38.487 -0.027 0.000 1.413 85 N HN -0.205 nan 8.380 nan 0.000 0.511 86 L N 0.320 121.501 121.223 -0.071 0.000 2.051 86 L HA -0.096 4.245 4.340 0.003 0.000 0.214 86 L C 1.663 178.492 176.870 -0.067 0.000 1.076 86 L CA 2.018 56.807 54.840 -0.085 0.000 0.758 86 L CB -0.831 41.184 42.059 -0.072 0.000 0.890 86 L HN 0.643 nan 8.230 nan 0.000 0.433 87 K N -0.019 120.356 120.400 -0.042 0.000 2.032 87 K HA -0.176 4.145 4.320 0.003 0.000 0.209 87 K C 2.026 178.609 176.600 -0.028 0.000 1.048 87 K CA 1.859 58.129 56.287 -0.029 0.000 0.927 87 K CB -0.606 31.887 32.500 -0.012 0.000 0.712 87 K HN 0.539 nan 8.250 nan 0.000 0.441 88 E N 0.389 120.580 120.200 -0.014 0.000 2.031 88 E HA -0.159 4.193 4.350 0.003 0.000 0.193 88 E C 2.311 178.917 176.600 0.010 0.000 0.994 88 E CA 0.823 57.227 56.400 0.007 0.000 0.800 88 E CB -0.145 29.571 29.700 0.028 0.000 0.752 88 E HN 0.217 nan 8.360 nan 0.000 0.447 89 R N 0.465 120.961 120.500 -0.005 0.000 2.103 89 R HA -0.171 4.171 4.340 0.003 0.000 0.242 89 R C 2.278 178.572 176.300 -0.009 0.000 1.142 89 R CA 2.033 58.119 56.100 -0.022 0.000 0.960 89 R CB -0.261 29.894 30.300 -0.242 0.000 0.858 89 R HN 0.139 nan 8.270 nan 0.000 0.439 90 T N 1.246 115.761 114.554 -0.066 0.000 2.746 90 T HA -0.133 4.219 4.350 0.003 0.000 0.267 90 T C 1.786 176.418 174.700 -0.113 0.000 1.039 90 T CA 1.391 63.450 62.100 -0.069 0.000 1.142 90 T CB -0.121 68.707 68.868 -0.066 0.000 0.866 90 T HN 0.183 nan 8.240 nan 0.000 0.444 91 L N 0.232 121.341 121.223 -0.190 0.000 2.027 91 L HA -0.015 4.327 4.340 0.003 0.000 0.206 91 L C 2.528 178.950 176.870 -0.746 0.000 1.074 91 L CA 1.214 55.744 54.840 -0.517 0.000 0.745 91 L CB -0.564 41.249 42.059 -0.411 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 I N -0.150 120.257 120.570 -0.270 0.000 2.208 92 I HA -0.321 3.851 4.170 0.003 0.000 0.245 92 I C 2.327 178.462 176.117 0.029 0.000 1.097 92 I CA 1.387 62.654 61.300 -0.056 0.000 1.363 92 I CB -0.426 37.654 38.000 0.134 0.000 1.051 92 I HN 0.362 nan 8.210 nan 0.000 0.413 93 D N 1.168 121.644 120.400 0.126 0.000 2.084 93 D HA -0.201 4.440 4.640 0.003 0.000 0.194 93 D C 2.322 178.691 176.300 0.116 0.000 0.990 93 D CA 1.706 55.813 54.000 0.177 0.000 0.826 93 D CB -0.083 40.819 40.800 0.171 0.000 0.971 93 D HN 0.199 nan 8.370 nan 0.000 0.453 94 M N -0.735 118.883 119.600 0.031 0.000 2.108 94 M HA -0.205 4.277 4.480 0.003 0.000 0.261 94 M C 2.152 178.629 176.300 0.295 0.000 1.066 94 M CA 1.095 56.461 55.300 0.111 0.000 1.107 94 M CB -0.378 32.254 32.600 0.054 0.000 1.356 94 M HN 0.116 nan 8.290 nan 0.000 0.406 95 Y N -0.120 120.298 120.300 0.197 0.000 2.181 95 Y HA -0.155 4.397 4.550 0.002 0.000 0.288 95 Y C 2.586 178.611 175.900 0.208 0.000 1.146 95 Y CA 0.745 59.017 58.100 0.286 0.000 1.164 95 Y CB -1.518 37.113 38.460 0.285 0.000 0.982 95 Y HN -0.018 nan 8.280 nan 0.000 0.515 96 V N 0.336 120.430 119.914 0.301 0.000 2.295 96 V HA -0.245 3.877 4.120 0.003 0.000 0.246 96 V C 2.321 178.497 176.094 0.137 0.000 1.049 96 V CA 2.041 64.433 62.300 0.153 0.000 1.024 96 V CB -0.454 31.422 31.823 0.089 0.000 0.648 96 V HN 0.326 nan 8.190 nan 0.000 0.447 97 E N 0.531 120.829 120.200 0.163 0.000 2.077 97 E HA -0.171 4.181 4.350 0.003 0.000 0.193 97 E C 2.346 179.027 176.600 0.136 0.000 0.989 97 E CA 1.518 57.998 56.400 0.133 0.000 0.800 97 E CB -0.786 28.994 29.700 0.135 0.000 0.746 97 E HN 0.624 nan 8.360 nan 0.000 0.452 98 G N 1.079 110.010 108.800 0.217 0.000 2.446 98 G HA2 -0.275 3.686 3.960 0.003 0.000 0.217 98 G HA3 -0.275 3.686 3.960 0.003 0.000 0.217 98 G C 1.703 176.652 174.900 0.081 0.000 1.168 98 G CA 1.626 46.897 45.100 0.285 0.000 0.771 98 G HN 0.250 nan 8.290 nan 0.000 0.551 99 T N 1.647 116.255 114.554 0.090 0.000 2.684 99 T HA -0.063 4.289 4.350 0.003 0.000 0.267 99 T C 2.385 176.990 174.700 -0.159 0.000 1.036 99 T CA 0.956 62.998 62.100 -0.097 0.000 1.148 99 T CB -0.270 68.577 68.868 -0.035 0.000 0.863 99 T HN 0.147 nan 8.240 nan 0.000 0.436 100 L N 0.946 122.129 121.223 -0.067 0.000 2.187 100 L HA -0.145 4.196 4.340 0.003 0.000 0.213 100 L C 2.270 179.098 176.870 -0.070 0.000 1.100 100 L CA 1.111 55.914 54.840 -0.061 0.000 0.765 100 L CB -0.633 41.415 42.059 -0.019 0.000 0.904 100 L HN 0.188 nan 8.230 nan 0.000 0.437 101 D N -0.320 120.036 120.400 -0.074 0.000 2.219 101 D HA -0.134 4.507 4.640 0.003 0.000 0.205 101 D C 1.963 178.184 176.300 -0.133 0.000 0.970 101 D CA 0.782 54.749 54.000 -0.054 0.000 0.851 101 D CB 0.115 40.938 40.800 0.038 0.000 0.943 101 D HN 0.145 nan 8.370 nan 0.000 0.488 102 L N 0.271 121.298 121.223 -0.326 0.000 2.068 102 L HA 0.038 4.380 4.340 0.003 0.000 0.204 102 L C 1.944 178.703 176.870 -0.186 0.000 1.076 102 L CA 1.068 55.690 54.840 -0.364 0.000 0.753 102 L CB -0.812 40.831 42.059 -0.693 0.000 0.910 102 L HN -0.028 nan 8.230 nan 0.000 0.439 103 L N 0.022 121.147 121.223 -0.164 0.000 2.129 103 L HA -0.216 4.125 4.340 0.003 0.000 0.212 103 L C 2.405 179.253 176.870 -0.037 0.000 1.087 103 L CA 1.821 56.606 54.840 -0.092 0.000 0.757 103 L CB -0.712 41.294 42.059 -0.089 0.000 0.896 103 L HN 0.432 nan 8.230 nan 0.000 0.434 104 E N -0.357 119.824 120.200 -0.031 0.000 2.130 104 E HA -0.234 4.118 4.350 0.003 0.000 0.196 104 E C 2.122 178.748 176.600 0.043 0.000 0.998 104 E CA 1.641 58.050 56.400 0.014 0.000 0.806 104 E CB -0.395 29.311 29.700 0.010 0.000 0.738 104 E HN 0.595 nan 8.360 nan 0.000 0.459 105 L N -0.311 120.926 121.223 0.023 0.000 2.042 105 L HA -0.210 4.132 4.340 0.003 0.000 0.210 105 L C 2.231 179.149 176.870 0.080 0.000 1.076 105 L CA 0.676 55.547 54.840 0.051 0.000 0.749 105 L CB -0.564 41.502 42.059 0.010 0.000 0.893 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 L N -0.208 121.035 121.223 0.035 0.000 2.056 106 L HA -0.163 4.179 4.340 0.003 0.000 0.207 106 L C 2.500 179.446 176.870 0.126 0.000 1.078 106 L CA 1.786 56.651 54.840 0.042 0.000 0.749 106 L CB -0.818 41.243 42.059 0.004 0.000 0.901 106 L HN 0.222 nan 8.230 nan 0.000 0.433 107 I N -0.651 119.994 120.570 0.126 0.000 2.208 107 I HA -0.366 3.805 4.170 0.003 0.000 0.245 107 I C 2.483 178.778 176.117 0.297 0.000 1.097 107 I CA 1.401 62.817 61.300 0.194 0.000 1.363 107 I CB -0.176 37.915 38.000 0.152 0.000 1.051 107 I HN 0.241 nan 8.210 nan 0.000 0.413 108 M N -1.116 118.632 119.600 0.247 0.000 2.319 108 M HA -0.153 4.329 4.480 0.003 0.000 0.265 108 M C 2.309 178.792 176.300 0.305 0.000 1.068 108 M CA 1.151 56.631 55.300 0.299 0.000 1.118 108 M CB -0.825 31.887 32.600 0.187 0.000 1.395 108 M HN 0.262 nan 8.290 nan 0.000 0.435 109 H N 1.596 120.738 119.070 0.120 0.000 2.272 109 H HA -0.181 4.376 4.556 0.003 0.000 0.289 109 H C -0.832 174.484 175.328 -0.021 0.000 1.100 109 H CA 2.707 58.784 56.048 0.049 0.000 1.209 109 H CB -1.238 28.536 29.762 0.020 0.000 1.348 109 H HN 0.142 nan 8.280 nan 0.000 0.481 110 P HA -0.126 nan 4.420 nan 0.000 0.223 110 P C 0.665 177.602 177.300 -0.605 0.000 1.144 110 P CA 1.295 64.121 63.100 -0.456 0.000 0.783 110 P CB -0.461 30.847 31.700 -0.654 0.000 0.771 111 F N -1.595 118.345 119.950 -0.018 0.000 2.693 111 F HA 0.187 4.716 4.527 0.003 0.000 0.303 111 F C 1.365 177.186 175.800 0.036 0.000 1.097 111 F CA -0.294 57.716 58.000 0.016 0.000 1.330 111 F CB -0.425 38.562 39.000 -0.021 0.000 1.067 111 F HN -0.201 nan 8.300 nan 0.000 0.565 112 L N 0.599 121.850 121.223 0.046 0.000 2.456 112 L HA 0.251 4.593 4.340 0.003 0.000 0.257 112 L C 0.106 176.972 176.870 -0.006 0.000 1.162 112 L CA -0.934 53.907 54.840 0.002 0.000 0.808 112 L CB 0.613 42.592 42.059 -0.133 0.000 1.136 112 L HN -0.145 nan 8.230 nan 0.000 0.466 113 K N 2.276 122.680 120.400 0.007 0.000 2.316 113 K HA 0.183 4.504 4.320 0.003 0.000 0.289 113 K C -1.671 174.917 176.600 -0.020 0.000 1.070 113 K CA -2.039 54.251 56.287 0.006 0.000 0.928 113 K CB 0.079 32.589 32.500 0.016 0.000 1.039 113 K HN 0.176 nan 8.250 nan 0.000 0.480 114 P HA -0.373 nan 4.420 nan 0.000 0.228 114 P C 0.791 178.085 177.300 -0.010 0.000 1.153 114 P CA 1.760 64.844 63.100 -0.027 0.000 0.897 114 P CB 0.272 31.966 31.700 -0.010 0.000 0.782 115 D N -0.587 119.812 120.400 -0.000 0.000 2.097 115 D HA -0.172 4.470 4.640 0.003 0.000 0.195 115 D C 1.311 177.619 176.300 0.015 0.000 0.989 115 D CA 1.589 55.595 54.000 0.009 0.000 0.827 115 D CB -0.918 39.888 40.800 0.010 0.000 0.966 115 D HN 0.044 nan 8.370 nan 0.000 0.456 116 D N -0.090 120.315 120.400 0.009 0.000 2.312 116 D HA -0.081 4.561 4.640 0.003 0.000 0.211 116 D C 2.029 178.344 176.300 0.024 0.000 0.964 116 D CA 0.344 54.355 54.000 0.018 0.000 0.877 116 D CB -0.215 40.595 40.800 0.016 0.000 0.924 116 D HN 0.495 nan 8.370 nan 0.000 0.515 117 Q N -0.029 119.763 119.800 -0.014 0.000 2.124 117 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 117 Q C 1.940 178.062 176.000 0.203 0.000 0.977 117 Q CA 1.079 56.871 55.803 -0.017 0.000 0.850 117 Q CB 0.013 28.656 28.738 -0.159 0.000 0.901 117 Q HN 0.141 nan 8.270 nan 0.000 0.429 118 Q N 0.915 120.783 119.800 0.113 0.000 2.083 118 Q HA -0.122 4.219 4.340 0.003 0.000 0.198 118 Q C 1.872 177.926 176.000 0.089 0.000 0.969 118 Q CA 1.242 57.108 55.803 0.106 0.000 0.838 118 Q CB -0.040 28.738 28.738 0.066 0.000 0.900 118 Q HN -0.001 nan 8.270 nan 0.000 0.436 119 K N 0.423 120.867 120.400 0.072 0.000 2.103 119 K HA -0.180 4.142 4.320 0.003 0.000 0.207 119 K C 1.557 178.199 176.600 0.070 0.000 1.048 119 K CA 1.342 57.664 56.287 0.058 0.000 0.930 119 K CB 0.054 32.581 32.500 0.045 0.000 0.716 119 K HN 0.224 nan 8.250 nan 0.000 0.444 120 E N 0.440 120.704 120.200 0.107 0.000 2.110 120 E HA -0.119 4.232 4.350 0.003 0.000 0.193 120 E C 2.148 178.797 176.600 0.081 0.000 0.988 120 E CA 0.803 57.280 56.400 0.129 0.000 0.804 120 E CB -0.270 29.570 29.700 0.233 0.000 0.745 120 E HN 0.093 nan 8.360 nan 0.000 0.458 121 V N 0.951 120.909 119.914 0.073 0.000 2.343 121 V HA -0.212 3.909 4.120 0.003 0.000 0.247 121 V C 2.572 178.663 176.094 -0.005 0.000 1.051 121 V CA 1.232 63.519 62.300 -0.022 0.000 1.036 121 V CB -0.479 31.336 31.823 -0.012 0.000 0.654 121 V HN 0.063 nan 8.190 nan 0.000 0.451 122 V N 0.669 120.595 119.914 0.021 0.000 2.332 122 V HA -0.306 3.816 4.120 0.003 0.000 0.248 122 V C 2.370 178.471 176.094 0.011 0.000 1.055 122 V CA 2.525 64.836 62.300 0.017 0.000 1.038 122 V CB -0.972 30.866 31.823 0.025 0.000 0.651 122 V HN 0.653 nan 8.190 nan 0.000 0.450 123 N N 0.164 118.875 118.700 0.019 0.000 2.120 123 N HA -0.183 4.559 4.740 0.003 0.000 0.188 123 N C 1.798 177.307 175.510 -0.003 0.000 1.024 123 N CA 1.983 55.041 53.050 0.014 0.000 0.852 123 N CB -0.279 38.225 38.487 0.028 0.000 1.003 123 N HN 0.468 nan 8.380 nan 0.000 0.424 124 M N -0.322 119.268 119.600 -0.016 0.000 2.108 124 M HA -0.128 4.354 4.480 0.003 0.000 0.261 124 M C 2.242 178.499 176.300 -0.071 0.000 1.066 124 M CA 1.681 56.952 55.300 -0.049 0.000 1.107 124 M CB -0.511 32.044 32.600 -0.075 0.000 1.356 124 M HN 0.233 nan 8.290 nan 0.000 0.406 125 A N 0.551 123.344 122.820 -0.045 0.000 1.865 125 A HA -0.231 4.090 4.320 0.003 0.000 0.217 125 A C 2.084 179.642 177.584 -0.044 0.000 1.191 125 A CA 1.853 53.867 52.037 -0.037 0.000 0.623 125 A CB -0.860 18.141 19.000 0.003 0.000 0.826 125 A HN 0.603 nan 8.150 nan 0.000 0.444 126 Q N -0.652 119.135 119.800 -0.021 0.000 2.084 126 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 126 Q C 2.098 178.074 176.000 -0.041 0.000 0.978 126 Q CA 1.408 57.201 55.803 -0.017 0.000 0.844 126 Q CB -0.193 28.542 28.738 -0.004 0.000 0.898 126 Q HN 0.473 nan 8.270 nan 0.000 0.426 127 K N 0.517 120.895 120.400 -0.037 0.000 2.057 127 K HA -0.092 4.230 4.320 0.003 0.000 0.207 127 K C 2.103 178.671 176.600 -0.052 0.000 1.049 127 K CA 1.145 57.425 56.287 -0.011 0.000 0.931 127 K CB -0.374 32.169 32.500 0.071 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.440 128 A N 1.824 124.527 122.820 -0.195 0.000 1.865 128 A HA -0.186 4.136 4.320 0.003 0.000 0.217 128 A C 2.118 179.330 177.584 -0.620 0.000 1.191 128 A CA 1.521 53.194 52.037 -0.608 0.000 0.623 128 A CB -0.479 17.969 19.000 -0.920 0.000 0.826 128 A HN 0.114 nan 8.150 nan 0.000 0.444 129 I N -0.211 120.184 120.570 -0.292 0.000 2.226 129 I HA -0.186 3.986 4.170 0.003 0.000 0.245 129 I C 2.338 178.493 176.117 0.063 0.000 1.100 129 I CA 1.109 62.420 61.300 0.018 0.000 1.374 129 I CB -1.068 37.019 38.000 0.144 0.000 1.057 129 I HN 0.315 nan 8.210 nan 0.000 0.413 130 I N -0.567 119.985 120.570 -0.031 0.000 2.628 130 I HA -0.108 4.064 4.170 0.003 0.000 0.255 130 I C 2.601 178.630 176.117 -0.146 0.000 1.119 130 I CA 0.525 61.799 61.300 -0.043 0.000 1.448 130 I CB -0.091 37.878 38.000 -0.051 0.000 1.133 130 I HN 0.107 nan 8.210 nan 0.000 0.438 131 R N -0.416 119.928 120.500 -0.261 0.000 2.175 131 R HA -0.003 4.338 4.340 0.003 0.000 0.202 131 R C 1.818 177.657 176.300 -0.768 0.000 1.018 131 R CA 0.959 56.750 56.100 -0.516 0.000 1.029 131 R CB 0.102 30.058 30.300 -0.574 0.000 0.959 131 R HN 0.150 nan 8.270 nan 0.000 0.480 132 Y N -1.317 118.860 120.300 -0.205 0.000 2.333 132 Y HA 0.152 4.703 4.550 0.002 0.000 0.287 132 Y C 1.757 177.602 175.900 -0.093 0.000 1.149 132 Y CA 0.148 58.139 58.100 -0.182 0.000 1.193 132 Y CB -0.528 37.904 38.460 -0.047 0.000 1.175 132 Y HN -0.153 nan 8.280 nan 0.000 0.518 133 F N 0.806 120.681 119.950 -0.125 0.000 2.147 133 F HA -0.161 4.368 4.527 0.003 0.000 0.301 133 F C -0.700 174.883 175.800 -0.361 0.000 1.084 133 F CA 0.969 58.714 58.000 -0.426 0.000 1.268 133 F CB -2.397 35.858 39.000 -1.242 0.000 1.009 133 F HN 0.108 nan 8.300 nan 0.000 0.486 134 P HA -0.075 nan 4.420 nan 0.000 0.221 134 P C 2.099 179.335 177.300 -0.106 0.000 1.150 134 P CA 1.007 64.145 63.100 0.064 0.000 0.800 134 P CB 0.025 31.780 31.700 0.092 0.000 0.787 135 V N -1.423 118.301 119.914 -0.317 0.000 2.323 135 V HA -0.183 3.938 4.120 0.003 0.000 0.244 135 V C 2.119 177.930 176.094 -0.472 0.000 1.041 135 V CA 1.716 63.721 62.300 -0.492 0.000 1.025 135 V CB -1.307 30.041 31.823 -0.792 0.000 0.656 135 V HN -0.045 nan 8.190 nan 0.000 0.451 136 F N 0.730 120.558 119.950 -0.203 0.000 2.163 136 F HA -0.051 4.477 4.527 0.003 0.000 0.297 136 F C 2.454 178.081 175.800 -0.288 0.000 1.094 136 F CA 1.409 59.227 58.000 -0.303 0.000 1.290 136 F CB -0.895 37.916 39.000 -0.314 0.000 1.017 136 F HN 0.170 nan 8.300 nan 0.000 0.483 137 E N 1.097 121.294 120.200 -0.005 0.000 2.070 137 E HA -0.281 4.071 4.350 0.003 0.000 0.197 137 E C 2.191 178.674 176.600 -0.196 0.000 1.004 137 E CA 1.932 58.325 56.400 -0.012 0.000 0.805 137 E CB -0.237 29.594 29.700 0.218 0.000 0.744 137 E HN 0.333 nan 8.360 nan 0.000 0.451 138 K N -0.052 120.242 120.400 -0.176 0.000 2.148 138 K HA -0.100 4.222 4.320 0.003 0.000 0.204 138 K C 2.126 178.551 176.600 -0.291 0.000 1.050 138 K CA 1.322 57.465 56.287 -0.239 0.000 0.942 138 K CB -0.185 32.215 32.500 -0.167 0.000 0.724 138 K HN 0.213 nan 8.250 nan 0.000 0.446 139 I N 1.115 121.524 120.570 -0.269 0.000 2.142 139 I HA -0.313 3.859 4.170 0.003 0.000 0.240 139 I C 2.204 177.962 176.117 -0.597 0.000 1.078 139 I CA 1.228 62.342 61.300 -0.309 0.000 1.343 139 I CB -0.176 37.706 38.000 -0.196 0.000 1.046 139 I HN 0.215 nan 8.210 nan 0.000 0.405 140 L N 0.123 121.036 121.223 -0.517 0.000 2.046 140 L HA -0.231 4.111 4.340 0.003 0.000 0.208 140 L C 2.740 179.325 176.870 -0.475 0.000 1.077 140 L CA 1.392 55.940 54.840 -0.486 0.000 0.747 140 L CB -0.555 41.396 42.059 -0.180 0.000 0.896 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 R N 0.262 120.325 120.500 -0.727 0.000 2.115 141 R HA -0.105 4.237 4.340 0.003 0.000 0.230 141 R C 2.131 178.153 176.300 -0.463 0.000 1.111 141 R CA 1.303 56.772 56.100 -1.051 0.000 0.976 141 R CB -0.344 29.204 30.300 -1.253 0.000 0.870 141 R HN 0.331 nan 8.270 nan 0.000 0.445 142 G N -0.676 107.889 108.800 -0.391 0.000 2.511 142 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 142 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 142 G C 0.850 175.704 174.900 -0.076 0.000 1.133 142 G CA 0.882 45.854 45.100 -0.213 0.000 0.792 142 G HN 0.678 nan 8.290 nan 0.000 0.539 143 H N -3.235 115.825 119.070 -0.015 0.000 3.241 143 H HA 0.325 4.884 4.556 0.004 0.000 0.260 143 H C 1.774 177.138 175.328 0.060 0.000 1.084 143 H CA -0.310 55.758 56.048 0.033 0.000 1.203 143 H CB -0.372 29.424 29.762 0.057 0.000 1.524 143 H HN 0.275 nan 8.280 nan 0.000 0.521 144 G N 0.716 109.746 108.800 0.382 0.000 2.189 144 G HA2 -0.355 3.607 3.960 0.003 0.000 0.267 144 G HA3 -0.355 3.607 3.960 0.003 0.000 0.267 144 G C 0.203 175.296 174.900 0.322 0.000 0.975 144 G CA 0.590 45.883 45.100 0.322 0.000 0.644 144 G HN 0.642 nan 8.290 nan 0.000 0.537 145 Q N 0.009 120.055 119.800 0.410 0.000 2.396 145 Q HA 0.584 4.926 4.340 0.003 0.000 0.221 145 Q C 1.209 177.282 176.000 0.122 0.000 1.025 145 Q CA 0.197 56.055 55.803 0.091 0.000 0.946 145 Q CB 0.622 29.258 28.738 -0.169 0.000 1.224 145 Q HN 0.223 nan 8.270 nan 0.000 0.539 146 S N -0.441 115.179 115.700 -0.134 0.000 2.575 146 S HA 0.164 4.636 4.470 0.003 0.000 0.215 146 S C -0.480 173.711 174.600 -0.682 0.000 0.966 146 S CA 0.153 58.103 58.200 -0.416 0.000 0.911 146 S CB 0.075 62.879 63.200 -0.659 0.000 0.780 146 S HN 0.297 nan 8.310 nan 0.000 0.514 147 F N -0.108 119.997 119.950 0.258 0.000 2.577 147 F HA 0.496 5.024 4.527 0.002 0.000 0.318 147 F C 0.909 176.910 175.800 0.336 0.000 1.065 147 F CA -1.367 56.806 58.000 0.288 0.000 0.929 147 F CB 0.900 39.976 39.000 0.126 0.000 1.237 147 F HN -0.200 nan 8.300 nan 0.000 0.468 148 L N 0.828 122.380 121.223 0.549 0.000 2.046 148 L HA -0.004 4.337 4.340 0.003 0.000 0.208 148 L C -0.129 177.051 176.870 0.515 0.000 1.077 148 L CA 1.041 56.149 54.840 0.447 0.000 0.747 148 L CB -0.183 42.073 42.059 0.327 0.000 0.896 148 L HN 0.291 nan 8.230 nan 0.000 0.432 149 V N -1.460 118.692 119.914 0.397 0.000 2.760 149 V HA 0.507 4.629 4.120 0.003 0.000 0.309 149 V C 0.661 176.849 176.094 0.157 0.000 1.077 149 V CA -0.364 62.102 62.300 0.276 0.000 0.910 149 V CB 1.370 33.338 31.823 0.242 0.000 1.008 149 V HN 0.326 nan 8.190 nan 0.000 0.424 150 G N 3.743 112.600 108.800 0.095 0.000 2.212 150 G HA2 -0.349 3.612 3.960 0.003 0.000 0.267 150 G HA3 -0.349 3.612 3.960 0.003 0.000 0.267 150 G C 0.640 175.544 174.900 0.008 0.000 1.002 150 G CA 0.963 46.083 45.100 0.034 0.000 0.729 150 G HN 1.413 nan 8.290 nan 0.000 0.517 151 N N -1.394 117.344 118.700 0.064 0.000 2.708 151 N HA -0.184 4.557 4.740 0.003 0.000 0.249 151 N C 0.292 175.766 175.510 -0.061 0.000 1.097 151 N CA 2.417 55.569 53.050 0.170 0.000 0.710 151 N CB -1.015 37.530 38.487 0.097 0.000 1.032 151 N HN 1.422 nan 8.380 nan 0.000 0.551 152 Q N -1.820 117.716 119.800 -0.439 0.000 2.462 152 Q HA 0.576 4.918 4.340 0.003 0.000 0.285 152 Q C -0.850 174.501 176.000 -1.083 0.000 1.035 152 Q CA -1.150 54.072 55.803 -0.969 0.000 0.799 152 Q CB 0.937 29.424 28.738 -0.418 0.000 1.452 152 Q HN 0.087 nan 8.270 nan 0.000 0.404 153 L N 2.126 122.687 121.223 -1.103 0.000 2.485 153 L HA 0.445 4.787 4.340 0.003 0.000 0.275 153 L C -0.591 176.174 176.870 -0.176 0.000 1.207 153 L CA 1.047 55.629 54.840 -0.431 0.000 0.855 153 L CB 1.040 42.978 42.059 -0.202 0.000 1.114 153 L HN 0.891 nan 8.230 nan 0.000 0.485 154 S N 3.484 119.164 115.700 -0.034 0.000 2.661 154 S HA 0.381 4.853 4.470 0.003 0.000 0.285 154 S C 0.396 174.974 174.600 -0.036 0.000 1.138 154 S CA -0.556 57.631 58.200 -0.021 0.000 0.855 154 S CB 0.931 64.154 63.200 0.038 0.000 1.136 154 S HN 0.680 nan 8.310 nan 0.000 0.484 155 L N 1.521 122.674 121.223 -0.116 0.000 2.127 155 L HA 0.150 4.491 4.340 0.003 0.000 0.211 155 L C 2.538 179.355 176.870 -0.089 0.000 1.089 155 L CA 2.555 57.301 54.840 -0.157 0.000 0.757 155 L CB -1.422 40.425 42.059 -0.353 0.000 0.899 155 L HN 0.948 nan 8.230 nan 0.000 0.434 156 A N -0.696 122.110 122.820 -0.022 0.000 1.902 156 A HA -0.220 4.102 4.320 0.003 0.000 0.217 156 A C 1.994 179.586 177.584 0.013 0.000 1.181 156 A CA 1.909 53.977 52.037 0.051 0.000 0.623 156 A CB -0.772 18.364 19.000 0.227 0.000 0.818 156 A HN 0.576 nan 8.150 nan 0.000 0.443 157 D N -0.114 120.335 120.400 0.081 0.000 2.117 157 D HA -0.098 4.544 4.640 0.003 0.000 0.198 157 D C 2.116 178.402 176.300 -0.025 0.000 0.982 157 D CA 1.564 55.635 54.000 0.119 0.000 0.828 157 D CB -0.407 40.524 40.800 0.218 0.000 0.967 157 D HN 0.279 nan 8.370 nan 0.000 0.464 158 V N 1.962 121.845 119.914 -0.051 0.000 2.295 158 V HA -0.210 3.912 4.120 0.003 0.000 0.246 158 V C 2.517 178.438 176.094 -0.289 0.000 1.049 158 V CA 0.994 63.222 62.300 -0.120 0.000 1.024 158 V CB -0.316 31.482 31.823 -0.041 0.000 0.648 158 V HN 0.146 nan 8.190 nan 0.000 0.447 159 I N -0.257 120.181 120.570 -0.220 0.000 2.286 159 I HA -0.182 3.990 4.170 0.003 0.000 0.248 159 I C 2.359 178.302 176.117 -0.290 0.000 1.115 159 I CA 1.532 62.676 61.300 -0.259 0.000 1.392 159 I CB -1.188 36.717 38.000 -0.158 0.000 1.065 159 I HN 0.334 nan 8.210 nan 0.000 0.418 160 L N 0.754 121.827 121.223 -0.251 0.000 2.027 160 L HA -0.147 4.195 4.340 0.003 0.000 0.206 160 L C 2.355 179.082 176.870 -0.238 0.000 1.074 160 L CA 1.533 56.213 54.840 -0.266 0.000 0.745 160 L CB -0.914 40.917 42.059 -0.379 0.000 0.898 160 L HN 0.131 nan 8.230 nan 0.000 0.433 161 L N -0.055 121.020 121.223 -0.246 0.000 2.012 161 L HA -0.274 4.067 4.340 0.003 0.000 0.210 161 L C 2.651 179.214 176.870 -0.511 0.000 1.073 161 L CA 2.452 57.111 54.840 -0.300 0.000 0.748 161 L CB -0.980 40.897 42.059 -0.304 0.000 0.891 161 L HN 0.676 nan 8.230 nan 0.000 0.431 162 Q N -1.459 117.820 119.800 -0.867 0.000 2.096 162 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 162 Q C 1.792 177.528 176.000 -0.439 0.000 0.982 162 Q CA 2.578 57.725 55.803 -1.092 0.000 0.850 162 Q CB -0.260 27.661 28.738 -1.362 0.000 0.901 162 Q HN 0.588 nan 8.270 nan 0.000 0.422 163 T N 1.252 115.620 114.554 -0.310 0.000 2.770 163 T HA -0.058 4.294 4.350 0.003 0.000 0.263 163 T C 1.875 176.549 174.700 -0.044 0.000 1.039 163 T CA 1.285 63.297 62.100 -0.147 0.000 1.142 163 T CB -0.202 68.587 68.868 -0.131 0.000 0.868 163 T HN 0.264 nan 8.240 nan 0.000 0.435 164 I N 0.968 121.520 120.570 -0.030 0.000 2.163 164 I HA -0.176 3.996 4.170 0.003 0.000 0.243 164 I C 2.272 178.407 176.117 0.030 0.000 1.085 164 I CA 1.336 62.668 61.300 0.052 0.000 1.347 164 I CB -0.366 37.593 38.000 -0.069 0.000 1.044 164 I HN 0.209 nan 8.210 nan 0.000 0.408 165 L N 0.266 121.476 121.223 -0.021 0.000 2.083 165 L HA -0.215 4.126 4.340 0.003 0.000 0.209 165 L C 2.796 179.693 176.870 0.045 0.000 1.083 165 L CA 1.303 56.161 54.840 0.031 0.000 0.752 165 L CB -0.832 41.275 42.059 0.079 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 A N 0.052 122.887 122.820 0.024 0.000 1.930 166 A HA -0.124 4.197 4.320 0.003 0.000 0.217 166 A C 2.277 179.869 177.584 0.013 0.000 1.175 166 A CA 1.237 53.290 52.037 0.026 0.000 0.627 166 A CB -0.523 18.480 19.000 0.005 0.000 0.815 166 A HN 0.340 nan 8.150 nan 0.000 0.443 167 L N -0.703 120.535 121.223 0.026 0.000 2.056 167 L HA -0.171 4.171 4.340 0.003 0.000 0.207 167 L C 2.517 179.414 176.870 0.044 0.000 1.078 167 L CA 1.459 56.317 54.840 0.030 0.000 0.749 167 L CB -0.506 41.608 42.059 0.091 0.000 0.901 167 L HN 0.451 nan 8.230 nan 0.000 0.433 168 E N -0.035 120.204 120.200 0.066 0.000 2.209 168 E HA -0.254 4.098 4.350 0.003 0.000 0.196 168 E C 1.921 178.544 176.600 0.038 0.000 0.993 168 E CA 1.030 57.466 56.400 0.061 0.000 0.819 168 E CB -0.045 29.691 29.700 0.059 0.000 0.745 168 E HN 0.553 nan 8.360 nan 0.000 0.477 169 E N 0.575 120.792 120.200 0.029 0.000 2.153 169 E HA -0.148 4.203 4.350 0.003 0.000 0.194 169 E C 1.762 178.365 176.600 0.006 0.000 0.988 169 E CA 0.866 57.277 56.400 0.018 0.000 0.811 169 E CB 0.131 29.839 29.700 0.015 0.000 0.746 169 E HN 0.161 nan 8.360 nan 0.000 0.466 170 K N -0.135 120.261 120.400 -0.007 0.000 2.276 170 K HA 0.174 4.496 4.320 0.003 0.000 0.198 170 K C 0.530 177.129 176.600 -0.002 0.000 1.052 170 K CA 0.516 56.790 56.287 -0.022 0.000 0.984 170 K CB 0.938 33.392 32.500 -0.076 0.000 0.836 170 K HN 0.073 nan 8.250 nan 0.000 0.490 171 I N 1.963 122.544 120.570 0.018 0.000 2.641 171 I HA 0.144 4.315 4.170 0.003 0.000 0.275 171 I C -2.313 173.842 176.117 0.063 0.000 1.129 171 I CA -1.850 59.474 61.300 0.039 0.000 1.094 171 I CB 1.905 39.931 38.000 0.043 0.000 1.232 171 I HN -0.232 nan 8.210 nan 0.000 0.503 172 P HA -0.152 nan 4.420 nan 0.000 0.218 172 P C 0.629 177.968 177.300 0.065 0.000 1.146 172 P CA 1.437 64.568 63.100 0.052 0.000 0.813 172 P CB -0.019 31.703 31.700 0.036 0.000 0.778 173 N N -1.162 117.584 118.700 0.076 0.000 2.275 173 N HA 0.056 4.797 4.740 0.003 0.000 0.236 173 N C 1.217 176.811 175.510 0.140 0.000 1.154 173 N CA -0.355 52.748 53.050 0.088 0.000 0.866 173 N CB -0.907 37.621 38.487 0.068 0.000 1.093 173 N HN 0.156 nan 8.380 nan 0.000 0.515 174 I N 0.288 120.962 120.570 0.172 0.000 2.454 174 I HA -0.089 4.083 4.170 0.003 0.000 0.254 174 I C 1.284 177.650 176.117 0.415 0.000 1.156 174 I CA 1.002 62.466 61.300 0.273 0.000 1.433 174 I CB 0.268 38.432 38.000 0.272 0.000 1.082 174 I HN 0.123 nan 8.210 nan 0.000 0.432 175 L N -0.040 121.360 121.223 0.294 0.000 2.592 175 L HA -0.015 4.327 4.340 0.003 0.000 0.227 175 L C 2.412 179.448 176.870 0.278 0.000 1.127 175 L CA 0.602 55.629 54.840 0.312 0.000 0.884 175 L CB -0.342 41.776 42.059 0.100 0.000 1.065 175 L HN 0.363 nan 8.230 nan 0.000 0.457 176 S N 1.199 117.007 115.700 0.181 0.000 2.393 176 S HA -0.335 4.136 4.470 0.003 0.000 0.235 176 S C 1.884 176.469 174.600 -0.024 0.000 1.061 176 S CA 1.508 59.748 58.200 0.068 0.000 1.129 176 S CB -0.594 62.637 63.200 0.052 0.000 1.011 176 S HN 0.409 nan 8.310 nan 0.000 0.436 177 A N 0.028 122.760 122.820 -0.147 0.000 2.259 177 A HA 0.467 4.788 4.320 0.003 0.000 0.208 177 A C 0.179 177.266 177.584 -0.827 0.000 1.201 177 A CA -0.134 51.601 52.037 -0.504 0.000 0.824 177 A CB -0.610 17.971 19.000 -0.698 0.000 0.838 177 A HN 0.517 nan 8.150 nan 0.000 0.485 178 F N -0.543 119.441 119.950 0.055 0.000 2.550 178 F HA 0.325 4.854 4.527 0.002 0.000 0.348 178 F C -1.907 173.911 175.800 0.030 0.000 1.219 178 F CA -2.290 55.740 58.000 0.049 0.000 1.203 178 F CB 1.261 40.255 39.000 -0.010 0.000 1.436 178 F HN -0.001 nan 8.300 nan 0.000 0.541 179 P HA -0.176 nan 4.420 nan 0.000 0.215 179 P C 1.733 179.009 177.300 -0.040 0.000 1.153 179 P CA 1.550 64.655 63.100 0.009 0.000 0.853 179 P CB 0.138 31.806 31.700 -0.054 0.000 0.788 180 F N -0.531 119.442 119.950 0.038 0.000 2.113 180 F HA -0.095 4.433 4.527 0.002 0.000 0.297 180 F C 2.529 178.343 175.800 0.023 0.000 1.103 180 F CA 1.194 59.207 58.000 0.022 0.000 1.248 180 F CB -1.367 37.630 39.000 -0.006 0.000 0.999 180 F HN -0.247 nan 8.300 nan 0.000 0.475 181 L N -0.568 120.772 121.223 0.195 0.000 2.131 181 L HA -0.260 4.081 4.340 0.003 0.000 0.210 181 L C 2.377 179.296 176.870 0.082 0.000 1.092 181 L CA 1.319 56.186 54.840 0.045 0.000 0.759 181 L CB -0.686 41.282 42.059 -0.152 0.000 0.903 181 L HN 0.231 nan 8.230 nan 0.000 0.435 182 Q N -0.476 119.363 119.800 0.064 0.000 2.079 182 Q HA -0.246 4.096 4.340 0.003 0.000 0.200 182 Q C 2.151 178.167 176.000 0.025 0.000 0.974 182 Q CA 1.551 57.373 55.803 0.031 0.000 0.840 182 Q CB -0.060 28.686 28.738 0.013 0.000 0.898 182 Q HN 0.450 nan 8.270 nan 0.000 0.430 183 E N -0.144 120.062 120.200 0.010 0.000 2.047 183 E HA -0.228 4.124 4.350 0.003 0.000 0.191 183 E C 1.812 178.436 176.600 0.039 0.000 0.987 183 E CA 0.917 57.312 56.400 -0.009 0.000 0.799 183 E CB -0.119 29.538 29.700 -0.071 0.000 0.752 183 E HN 0.372 nan 8.360 nan 0.000 0.449 184 Y N 1.391 121.655 120.300 -0.060 0.000 2.151 184 Y HA -0.287 4.265 4.550 0.002 0.000 0.284 184 Y C 2.348 178.200 175.900 -0.080 0.000 1.166 184 Y CA 2.329 60.385 58.100 -0.073 0.000 1.163 184 Y CB -0.607 37.826 38.460 -0.045 0.000 0.974 184 Y HN -0.006 nan 8.280 nan 0.000 0.511 185 T N -0.224 114.336 114.554 0.011 0.000 2.746 185 T HA -0.188 4.164 4.350 0.003 0.000 0.267 185 T C 2.031 176.673 174.700 -0.097 0.000 1.039 185 T CA 1.690 63.739 62.100 -0.085 0.000 1.142 185 T CB -0.730 68.138 68.868 -0.000 0.000 0.866 185 T HN 0.232 nan 8.240 nan 0.000 0.444 186 V N 1.678 121.557 119.914 -0.057 0.000 2.261 186 V HA -0.200 3.921 4.120 0.003 0.000 0.246 186 V C 2.507 178.558 176.094 -0.071 0.000 1.047 186 V CA 1.631 63.903 62.300 -0.048 0.000 1.015 186 V CB -0.468 31.333 31.823 -0.036 0.000 0.642 186 V HN 0.489 nan 8.190 nan 0.000 0.446 187 K N -0.201 120.137 120.400 -0.104 0.000 2.032 187 K HA -0.164 4.158 4.320 0.003 0.000 0.209 187 K C 2.159 178.678 176.600 -0.135 0.000 1.048 187 K CA 1.486 57.701 56.287 -0.120 0.000 0.927 187 K CB -0.465 31.936 32.500 -0.165 0.000 0.712 187 K HN 0.351 nan 8.250 nan 0.000 0.441 188 L N 1.249 122.335 121.223 -0.227 0.000 2.042 188 L HA -0.183 4.159 4.340 0.003 0.000 0.210 188 L C 2.222 179.060 176.870 -0.054 0.000 1.076 188 L CA 1.233 55.959 54.840 -0.190 0.000 0.749 188 L CB -0.466 41.389 42.059 -0.340 0.000 0.893 188 L HN 0.163 nan 8.230 nan 0.000 0.432 189 S N -0.406 115.269 115.700 -0.041 0.000 2.547 189 S HA -0.056 4.416 4.470 0.003 0.000 0.235 189 S C 1.368 175.984 174.600 0.028 0.000 0.980 189 S CA 0.572 58.793 58.200 0.035 0.000 0.941 189 S CB -0.289 62.941 63.200 0.049 0.000 0.763 189 S HN 0.484 nan 8.310 nan 0.000 0.532 190 N N 0.888 119.587 118.700 -0.001 0.000 2.353 190 N HA 0.212 4.954 4.740 0.003 0.000 0.185 190 N C 0.062 175.580 175.510 0.014 0.000 1.098 190 N CA 0.109 53.161 53.050 0.004 0.000 0.872 190 N CB 0.246 38.729 38.487 -0.007 0.000 0.970 190 N HN 0.408 nan 8.380 nan 0.000 0.467 191 I N 2.818 123.403 120.570 0.024 0.000 2.683 191 I HA -0.014 4.158 4.170 0.003 0.000 0.286 191 I C -1.132 175.007 176.117 0.035 0.000 1.175 191 I CA -1.345 59.979 61.300 0.039 0.000 1.429 191 I CB 0.859 38.895 38.000 0.059 0.000 1.371 191 I HN -0.161 nan 8.210 nan 0.000 0.569 192 P HA -0.212 nan 4.420 nan 0.000 0.215 192 P C 1.541 178.853 177.300 0.019 0.000 1.157 192 P CA 1.843 64.954 63.100 0.019 0.000 0.874 192 P CB -0.235 31.473 31.700 0.014 0.000 0.790 193 T N -2.305 112.259 114.554 0.016 0.000 2.746 193 T HA -0.137 4.215 4.350 0.003 0.000 0.267 193 T C 1.913 176.631 174.700 0.030 0.000 1.039 193 T CA 1.222 63.327 62.100 0.008 0.000 1.142 193 T CB -1.383 67.476 68.868 -0.014 0.000 0.866 193 T HN 0.043 nan 8.240 nan 0.000 0.444 194 I N 1.335 121.932 120.570 0.045 0.000 2.252 194 I HA -0.093 4.079 4.170 0.003 0.000 0.245 194 I C 2.891 179.064 176.117 0.093 0.000 1.102 194 I CA 1.415 62.769 61.300 0.090 0.000 1.385 194 I CB -0.405 37.676 38.000 0.134 0.000 1.064 194 I HN 0.250 nan 8.210 nan 0.000 0.414 195 K N 1.408 121.843 120.400 0.059 0.000 2.074 195 K HA -0.216 4.106 4.320 0.003 0.000 0.209 195 K C 2.299 178.911 176.600 0.020 0.000 1.048 195 K CA 1.591 57.899 56.287 0.036 0.000 0.926 195 K CB -0.014 32.499 32.500 0.021 0.000 0.713 195 K HN 0.214 nan 8.250 nan 0.000 0.444 196 R N -0.618 119.896 120.500 0.023 0.000 2.075 196 R HA -0.116 4.226 4.340 0.003 0.000 0.232 196 R C 2.272 178.570 176.300 -0.004 0.000 1.126 196 R CA 1.531 57.633 56.100 0.004 0.000 0.963 196 R CB -0.446 29.857 30.300 0.005 0.000 0.858 196 R HN 0.210 nan 8.270 nan 0.000 0.435 197 F N 1.482 121.342 119.950 -0.151 0.000 2.161 197 F HA -0.134 4.395 4.527 0.003 0.000 0.300 197 F C 1.733 177.392 175.800 -0.235 0.000 1.089 197 F CA 1.391 59.247 58.000 -0.240 0.000 1.282 197 F CB -0.081 38.689 39.000 -0.383 0.000 1.010 197 F HN -0.088 nan 8.300 nan 0.000 0.485 198 L N -0.526 120.619 121.223 -0.130 0.000 2.217 198 L HA -0.055 4.286 4.340 0.003 0.000 0.211 198 L C 0.965 177.743 176.870 -0.154 0.000 1.107 198 L CA 0.469 55.214 54.840 -0.158 0.000 0.783 198 L CB -0.591 41.462 42.059 -0.009 0.000 0.919 198 L HN 0.038 nan 8.230 nan 0.000 0.442 199 E N -0.022 120.106 120.200 -0.120 0.000 2.369 199 E HA 0.148 4.500 4.350 0.003 0.000 0.255 199 E C -2.156 174.361 176.600 -0.138 0.000 1.172 199 E CA -1.930 54.409 56.400 -0.101 0.000 0.932 199 E CB 0.206 29.867 29.700 -0.065 0.000 1.040 199 E HN -0.094 nan 8.360 nan 0.000 0.454 200 P HA 0.038 nan 4.420 nan 0.000 0.269 200 P C 0.175 177.411 177.300 -0.105 0.000 1.209 200 P CA 0.662 63.699 63.100 -0.106 0.000 0.776 200 P CB 0.501 32.156 31.700 -0.075 0.000 0.876 201 G N 0.981 109.714 108.800 -0.111 0.000 2.136 201 G HA2 -0.211 3.750 3.960 0.003 0.000 0.242 201 G HA3 -0.211 3.750 3.960 0.003 0.000 0.242 201 G C 0.345 175.171 174.900 -0.123 0.000 0.989 201 G CA 0.319 45.359 45.100 -0.099 0.000 0.682 201 G HN 0.785 nan 8.290 nan 0.000 0.522 202 S N -1.090 114.500 115.700 -0.182 0.000 2.681 202 S HA 0.640 5.111 4.470 0.003 0.000 0.270 202 S C 0.970 175.456 174.600 -0.190 0.000 1.209 202 S CA -0.051 58.021 58.200 -0.213 0.000 0.988 202 S CB 1.446 64.406 63.200 -0.401 0.000 1.006 202 S HN 0.254 nan 8.310 nan 0.000 0.558 203 K N -0.155 120.187 120.400 -0.097 0.000 2.458 203 K HA 0.120 4.442 4.320 0.003 0.000 0.194 203 K C 0.369 176.997 176.600 0.046 0.000 1.024 203 K CA -0.082 56.224 56.287 0.032 0.000 1.108 203 K CB -0.048 32.494 32.500 0.070 0.000 0.846 203 K HN 0.544 nan 8.250 nan 0.000 0.518 204 K N 2.365 122.531 120.400 -0.389 0.000 2.484 204 K HA -0.055 4.267 4.320 0.003 0.000 0.280 204 K C -0.397 176.046 176.600 -0.262 0.000 1.013 204 K CA 0.477 56.366 56.287 -0.663 0.000 1.029 204 K CB 0.517 32.036 32.500 -1.634 0.000 0.902 204 K HN -0.211 nan 8.250 nan 0.000 0.481 205 K N 4.903 125.245 120.400 -0.096 0.000 2.118 205 K HA 0.414 4.735 4.320 0.003 0.000 0.254 205 K C -2.417 174.136 176.600 -0.077 0.000 0.961 205 K CA -2.071 54.174 56.287 -0.069 0.000 0.876 205 K CB 1.399 33.883 32.500 -0.026 0.000 1.077 205 K HN 0.541 nan 8.250 nan 0.000 0.440 206 P HA 0.284 nan 4.420 nan 0.000 0.276 206 P C -2.634 174.611 177.300 -0.091 0.000 1.252 206 P CA -1.828 61.223 63.100 -0.082 0.000 0.802 206 P CB -0.450 31.200 31.700 -0.083 0.000 1.035 207 P HA 0.200 nan 4.420 nan 0.000 0.271 207 P C -2.195 175.048 177.300 -0.095 0.000 1.216 207 P CA -1.215 61.848 63.100 -0.062 0.000 0.771 207 P CB -1.228 30.456 31.700 -0.026 0.000 0.864 208 P HA 0.058 nan 4.420 nan 0.000 0.268 208 P C -0.724 176.566 177.300 -0.017 0.000 1.204 208 P CA 0.250 63.267 63.100 -0.137 0.000 0.768 208 P CB 0.375 32.008 31.700 -0.112 0.000 0.842 209 D N -0.099 120.323 120.400 0.036 0.000 2.442 209 D HA 0.136 4.778 4.640 0.003 0.000 0.254 209 D C 1.058 177.395 176.300 0.061 0.000 1.069 209 D CA -0.777 53.246 54.000 0.038 0.000 1.017 209 D CB 0.482 41.299 40.800 0.029 0.000 1.172 209 D HN 0.231 nan 8.370 nan 0.000 0.561 210 E N -0.229 119.992 120.200 0.036 0.000 2.171 210 E HA -0.181 4.170 4.350 0.003 0.000 0.197 210 E C 1.661 178.294 176.600 0.054 0.000 0.997 210 E CA 0.989 57.411 56.400 0.037 0.000 0.810 210 E CB -0.048 29.669 29.700 0.028 0.000 0.738 210 E HN 0.549 nan 8.360 nan 0.000 0.467 211 I N 0.151 120.757 120.570 0.060 0.000 2.162 211 I HA -0.246 3.925 4.170 0.003 0.000 0.238 211 I C 2.424 178.585 176.117 0.073 0.000 1.076 211 I CA 1.157 62.491 61.300 0.058 0.000 1.353 211 I CB -1.088 36.940 38.000 0.048 0.000 1.063 211 I HN 0.172 nan 8.210 nan 0.000 0.408 212 Y N 1.143 121.431 120.300 -0.019 0.000 2.102 212 Y HA -0.312 4.240 4.550 0.003 0.000 0.280 212 Y C 2.443 178.352 175.900 0.014 0.000 1.178 212 Y CA 1.991 60.083 58.100 -0.013 0.000 1.146 212 Y CB -0.684 37.765 38.460 -0.019 0.000 0.968 212 Y HN -0.011 nan 8.280 nan 0.000 0.504 213 V N 0.623 120.522 119.914 -0.025 0.000 2.287 213 V HA -0.326 3.796 4.120 0.003 0.000 0.248 213 V C 2.536 178.624 176.094 -0.010 0.000 1.053 213 V CA 2.256 64.476 62.300 -0.134 0.000 1.027 213 V CB -0.795 30.960 31.823 -0.114 0.000 0.646 213 V HN 0.252 nan 8.190 nan 0.000 0.447 214 R N 0.600 121.152 120.500 0.088 0.000 2.080 214 R HA -0.147 4.195 4.340 0.003 0.000 0.236 214 R C 2.437 178.783 176.300 0.076 0.000 1.137 214 R CA 2.469 58.664 56.100 0.158 0.000 0.943 214 R CB -1.492 28.856 30.300 0.081 0.000 0.846 214 R HN 0.534 nan 8.270 nan 0.000 0.431 215 T N 0.776 115.309 114.554 -0.036 0.000 2.720 215 T HA -0.163 4.188 4.350 0.003 0.000 0.268 215 T C 1.828 176.419 174.700 -0.182 0.000 1.037 215 T CA 1.877 63.915 62.100 -0.103 0.000 1.144 215 T CB -0.530 68.261 68.868 -0.130 0.000 0.864 215 T HN 0.300 nan 8.240 nan 0.000 0.444 216 V N -0.705 119.035 119.914 -0.290 0.000 2.343 216 V HA -0.180 3.942 4.120 0.003 0.000 0.247 216 V C 2.107 178.137 176.094 -0.107 0.000 1.051 216 V CA 1.431 63.560 62.300 -0.285 0.000 1.036 216 V CB -1.310 30.299 31.823 -0.356 0.000 0.654 216 V HN 0.386 nan 8.190 nan 0.000 0.451 217 Y N 2.257 122.545 120.300 -0.020 0.000 2.207 217 Y HA -0.130 4.422 4.550 0.003 0.000 0.287 217 Y C 2.516 178.383 175.900 -0.055 0.000 1.156 217 Y CA 2.073 60.174 58.100 0.001 0.000 1.182 217 Y CB -1.138 37.339 38.460 0.028 0.000 0.979 217 Y HN 0.427 nan 8.280 nan 0.000 0.521 218 N N -0.320 118.425 118.700 0.075 0.000 2.309 218 N HA -0.100 4.642 4.740 0.003 0.000 0.182 218 N C 1.398 176.821 175.510 -0.145 0.000 1.018 218 N CA 1.128 54.163 53.050 -0.026 0.000 0.876 218 N CB -0.167 38.299 38.487 -0.035 0.000 0.972 218 N HN 0.308 nan 8.380 nan 0.000 0.434 219 I N -0.505 119.879 120.570 -0.309 0.000 3.226 219 I HA 0.042 4.214 4.170 0.003 0.000 0.277 219 I C -0.233 175.551 176.117 -0.556 0.000 1.243 219 I CA 0.459 61.417 61.300 -0.569 0.000 1.459 219 I CB 0.141 37.561 38.000 -0.967 0.000 1.093 219 I HN -0.050 nan 8.210 nan 0.000 0.453 220 F N 0.000 119.890 119.950 -0.101 0.000 2.286 220 F HA 0.000 4.529 4.527 0.003 0.000 0.279 220 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 220 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574