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 1w5c_1_T DATA FIRST_RESID 2 DATA SEQUENCE ELTPEVLTVP LNSEGKTITL TEKQYLEGKR LFQYACASCH VGGITKTNPS DATA SEQUENCE LDLRTETLAL ATPPRDNIEG LVDYMKNPTT YDGEQEIAEV HPSLRSADIF DATA SEQUENCE PKMRNLTEKD LVAIAGHILV EPKILGDKWG GGKVYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.524 176.600 -0.126 0.000 1.382 2 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 2 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 3 L N 2.517 123.644 121.223 -0.160 0.000 2.679 3 L HA 0.082 4.422 4.340 0.001 0.000 0.241 3 L C 0.742 177.521 176.870 -0.150 0.000 1.441 3 L CA 0.134 54.841 54.840 -0.222 0.000 1.181 3 L CB -1.759 40.129 42.059 -0.285 0.000 1.451 3 L HN 0.547 nan 8.230 nan 0.000 0.446 4 T N -3.073 111.408 114.554 -0.121 0.000 2.788 4 T HA 0.253 4.604 4.350 0.001 0.000 0.280 4 T C -1.586 173.061 174.700 -0.087 0.000 0.984 4 T CA -1.651 60.396 62.100 -0.088 0.000 0.972 4 T CB 1.155 69.983 68.868 -0.068 0.000 1.039 4 T HN 0.003 nan 8.240 nan 0.000 0.530 5 P HA -0.144 nan 4.420 nan 0.000 0.213 5 P C 1.588 178.853 177.300 -0.059 0.000 1.170 5 P CA 1.241 64.307 63.100 -0.057 0.000 0.902 5 P CB -0.013 31.662 31.700 -0.042 0.000 0.789 6 E N -0.149 120.019 120.200 -0.054 0.000 2.130 6 E HA -0.157 4.194 4.350 0.001 0.000 0.196 6 E C 1.780 178.339 176.600 -0.068 0.000 0.998 6 E CA 1.277 57.646 56.400 -0.052 0.000 0.806 6 E CB -1.306 28.368 29.700 -0.045 0.000 0.738 6 E HN -0.043 nan 8.360 nan 0.000 0.459 7 V N 0.293 120.154 119.914 -0.088 0.000 2.407 7 V HA -0.200 3.921 4.120 0.001 0.000 0.248 7 V C 2.281 178.299 176.094 -0.127 0.000 1.055 7 V CA 1.749 63.978 62.300 -0.118 0.000 1.049 7 V CB -0.367 31.364 31.823 -0.153 0.000 0.662 7 V HN 0.294 nan 8.190 nan 0.000 0.455 8 L N -0.924 120.228 121.223 -0.118 0.000 2.567 8 L HA 0.117 4.458 4.340 0.001 0.000 0.225 8 L C 0.654 177.491 176.870 -0.056 0.000 1.119 8 L CA 0.277 55.059 54.840 -0.097 0.000 0.871 8 L CB -0.141 41.858 42.059 -0.100 0.000 1.036 8 L HN 0.208 nan 8.230 nan 0.000 0.459 9 T N 2.007 116.529 114.554 -0.053 0.000 2.733 9 T HA 0.469 4.819 4.350 0.001 0.000 0.294 9 T C -0.072 174.608 174.700 -0.035 0.000 0.956 9 T CA -0.289 61.789 62.100 -0.037 0.000 0.987 9 T CB 1.440 70.289 68.868 -0.033 0.000 0.920 9 T HN 0.020 nan 8.240 nan 0.000 0.470 10 V N 1.828 121.726 119.914 -0.026 0.000 3.141 10 V HA 0.788 4.908 4.120 0.001 0.000 0.312 10 V C -3.104 172.982 176.094 -0.014 0.000 1.157 10 V CA -3.485 58.800 62.300 -0.024 0.000 1.041 10 V CB 1.659 33.465 31.823 -0.028 0.000 1.071 10 V HN 0.388 nan 8.190 nan 0.000 0.441 11 P HA 0.249 nan 4.420 nan 0.000 0.271 11 P C 0.263 177.563 177.300 -0.000 0.000 1.226 11 P CA -0.052 63.045 63.100 -0.005 0.000 0.765 11 P CB 1.005 32.703 31.700 -0.004 0.000 0.835 12 L N 4.279 125.503 121.223 0.002 0.000 2.095 12 L HA 0.059 4.400 4.340 0.001 0.000 0.204 12 L C 0.546 177.421 176.870 0.009 0.000 1.080 12 L CA 1.954 56.797 54.840 0.006 0.000 0.759 12 L CB -0.551 41.511 42.059 0.005 0.000 0.914 12 L HN 0.452 nan 8.230 nan 0.000 0.439 13 N N -3.431 115.273 118.700 0.006 0.000 3.157 13 N HA 0.198 4.939 4.740 0.001 0.000 0.291 13 N C 0.294 175.806 175.510 0.004 0.000 1.515 13 N CA -0.025 53.029 53.050 0.007 0.000 0.807 13 N CB 0.357 38.848 38.487 0.007 0.000 1.672 13 N HN -0.097 nan 8.380 nan 0.000 0.592 14 S N -1.811 113.891 115.700 0.004 0.000 2.527 14 S HA 0.028 4.498 4.470 0.001 0.000 0.222 14 S C 0.515 175.115 174.600 -0.000 0.000 0.985 14 S CA 0.378 58.579 58.200 0.001 0.000 0.921 14 S CB -0.427 62.773 63.200 -0.000 0.000 0.772 14 S HN 0.565 nan 8.310 nan 0.000 0.529 15 E N 1.353 121.553 120.200 0.001 0.000 2.482 15 E HA 0.316 4.666 4.350 0.001 0.000 0.196 15 E C 1.485 178.085 176.600 -0.001 0.000 1.047 15 E CA 0.639 57.039 56.400 -0.000 0.000 0.869 15 E CB -0.418 29.283 29.700 0.001 0.000 0.836 15 E HN 0.659 nan 8.360 nan 0.000 0.520 16 G N -0.155 108.644 108.800 -0.001 0.000 2.201 16 G HA2 -0.215 3.746 3.960 0.001 0.000 0.212 16 G HA3 -0.215 3.746 3.960 0.001 0.000 0.212 16 G C 0.080 174.979 174.900 -0.002 0.000 0.994 16 G CA -0.358 44.741 45.100 -0.002 0.000 0.644 16 G HN 0.027 nan 8.290 nan 0.000 0.508 17 K N 1.915 122.315 120.400 -0.001 0.000 2.382 17 K HA 0.527 4.847 4.320 0.001 0.000 0.275 17 K C 0.825 177.424 176.600 -0.001 0.000 1.009 17 K CA 0.738 57.025 56.287 -0.001 0.000 0.970 17 K CB 1.089 33.590 32.500 0.001 0.000 0.934 17 K HN 0.661 nan 8.250 nan 0.000 0.479 18 T N -1.076 113.476 114.554 -0.003 0.000 2.910 18 T HA 0.775 5.125 4.350 0.001 0.000 0.287 18 T C -0.146 174.552 174.700 -0.003 0.000 1.050 18 T CA -0.922 61.175 62.100 -0.004 0.000 1.011 18 T CB 1.389 70.252 68.868 -0.008 0.000 1.195 18 T HN 0.555 nan 8.240 nan 0.000 0.540 19 I N 0.200 120.768 120.570 -0.004 0.000 2.722 19 I HA 0.466 4.636 4.170 0.001 0.000 0.292 19 I C -1.397 174.716 176.117 -0.007 0.000 1.267 19 I CA -0.607 60.692 61.300 -0.002 0.000 1.036 19 I CB 2.379 40.382 38.000 0.004 0.000 1.281 19 I HN 0.801 nan 8.210 nan 0.000 0.423 20 T N 7.817 122.367 114.554 -0.007 0.000 2.853 20 T HA 0.458 4.808 4.350 0.001 0.000 0.317 20 T C 0.006 174.702 174.700 -0.007 0.000 1.059 20 T CA -0.351 61.740 62.100 -0.014 0.000 0.954 20 T CB 0.222 69.080 68.868 -0.018 0.000 0.994 20 T HN 0.324 nan 8.240 nan 0.000 0.479 21 L N 3.334 124.556 121.223 -0.002 0.000 2.483 21 L HA 0.250 4.591 4.340 0.001 0.000 0.276 21 L C 1.580 178.458 176.870 0.012 0.000 1.213 21 L CA -0.375 54.475 54.840 0.016 0.000 0.843 21 L CB 0.054 42.136 42.059 0.038 0.000 1.107 21 L HN 0.612 nan 8.230 nan 0.000 0.487 22 T N -2.365 112.205 114.554 0.026 0.000 2.874 22 T HA 0.128 4.478 4.350 0.001 0.000 0.281 22 T C 0.837 175.565 174.700 0.047 0.000 0.994 22 T CA -0.668 61.445 62.100 0.022 0.000 1.015 22 T CB 1.447 70.329 68.868 0.023 0.000 1.028 22 T HN 0.749 nan 8.240 nan 0.000 0.523 23 E N 0.586 120.806 120.200 0.033 0.000 2.118 23 E HA -0.170 4.180 4.350 0.001 0.000 0.195 23 E C 1.906 178.579 176.600 0.120 0.000 0.992 23 E CA 1.135 57.575 56.400 0.067 0.000 0.804 23 E CB -0.056 29.663 29.700 0.032 0.000 0.741 23 E HN 0.684 nan 8.360 nan 0.000 0.458 24 K N -0.109 120.334 120.400 0.072 0.000 2.283 24 K HA -0.118 4.203 4.320 0.001 0.000 0.202 24 K C 2.190 178.827 176.600 0.063 0.000 1.048 24 K CA 0.944 57.267 56.287 0.060 0.000 0.948 24 K CB 0.084 32.605 32.500 0.033 0.000 0.742 24 K HN 0.215 nan 8.250 nan 0.000 0.458 25 Q N -0.932 118.914 119.800 0.078 0.000 2.187 25 Q HA -0.142 4.198 4.340 0.001 0.000 0.199 25 Q C 1.631 177.695 176.000 0.106 0.000 0.957 25 Q CA 0.983 56.829 55.803 0.072 0.000 0.857 25 Q CB -0.000 28.778 28.738 0.066 0.000 0.929 25 Q HN 0.338 nan 8.270 nan 0.000 0.453 26 Y N 1.240 121.542 120.300 0.005 0.000 2.163 26 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 26 Y C 1.735 177.644 175.900 0.016 0.000 1.136 26 Y CA 1.373 59.480 58.100 0.011 0.000 1.147 26 Y CB -0.179 38.280 38.460 -0.003 0.000 0.987 26 Y HN -0.003 nan 8.280 nan 0.000 0.509 27 L N -0.164 121.072 121.223 0.023 0.000 2.017 27 L HA -0.185 4.156 4.340 0.001 0.000 0.208 27 L C 2.453 179.257 176.870 -0.109 0.000 1.073 27 L CA 1.813 56.603 54.840 -0.083 0.000 0.745 27 L CB -0.639 41.430 42.059 0.017 0.000 0.894 27 L HN 0.168 nan 8.230 nan 0.000 0.432 28 E N 0.635 120.805 120.200 -0.050 0.000 2.110 28 E HA -0.164 4.186 4.350 0.001 0.000 0.193 28 E C 2.101 178.659 176.600 -0.070 0.000 0.988 28 E CA 1.402 57.775 56.400 -0.045 0.000 0.804 28 E CB -0.344 29.349 29.700 -0.012 0.000 0.745 28 E HN 0.361 nan 8.360 nan 0.000 0.458 29 G N 0.515 109.262 108.800 -0.088 0.000 2.418 29 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 29 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 29 G C 1.526 176.227 174.900 -0.332 0.000 1.158 29 G CA 0.928 45.963 45.100 -0.107 0.000 0.771 29 G HN 0.229 nan 8.290 nan 0.000 0.545 30 K N -0.178 119.943 120.400 -0.464 0.000 2.026 30 K HA -0.059 4.262 4.320 0.001 0.000 0.208 30 K C 2.592 179.043 176.600 -0.249 0.000 1.048 30 K CA 1.029 56.968 56.287 -0.581 0.000 0.929 30 K CB -0.163 32.105 32.500 -0.387 0.000 0.713 30 K HN 0.176 nan 8.250 nan 0.000 0.439 31 R N 1.133 121.548 120.500 -0.142 0.000 2.082 31 R HA -0.127 4.214 4.340 0.001 0.000 0.234 31 R C 2.325 178.635 176.300 0.017 0.000 1.136 31 R CA 1.435 57.506 56.100 -0.049 0.000 0.935 31 R CB -0.360 29.908 30.300 -0.054 0.000 0.842 31 R HN 0.116 nan 8.270 nan 0.000 0.430 32 L N -0.244 120.989 121.223 0.016 0.000 2.079 32 L HA -0.193 4.147 4.340 0.001 0.000 0.210 32 L C 2.410 179.372 176.870 0.153 0.000 1.081 32 L CA 1.199 56.104 54.840 0.107 0.000 0.752 32 L CB -0.464 41.646 42.059 0.085 0.000 0.896 32 L HN 0.241 nan 8.230 nan 0.000 0.433 33 F N 0.656 120.561 119.950 -0.075 0.000 2.234 33 F HA -0.201 4.327 4.527 0.001 0.000 0.299 33 F C 2.564 178.374 175.800 0.017 0.000 1.087 33 F CA 1.427 59.405 58.000 -0.038 0.000 1.340 33 F CB -0.075 38.822 39.000 -0.172 0.000 1.031 33 F HN 0.067 nan 8.300 nan 0.000 0.500 34 Q N -1.452 118.436 119.800 0.146 0.000 2.230 34 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 34 Q C 1.840 177.866 176.000 0.044 0.000 0.963 34 Q CA 1.382 57.242 55.803 0.096 0.000 0.866 34 Q CB -0.465 28.337 28.738 0.106 0.000 0.931 34 Q HN 0.610 nan 8.270 nan 0.000 0.452 35 Y N 0.556 120.829 120.300 -0.045 0.000 2.184 35 Y HA -0.073 4.477 4.550 0.001 0.000 0.290 35 Y C 1.859 177.720 175.900 -0.064 0.000 1.129 35 Y CA 1.582 59.657 58.100 -0.042 0.000 1.144 35 Y CB -0.075 38.370 38.460 -0.025 0.000 0.995 35 Y HN 0.000 nan 8.280 nan 0.000 0.513 36 A N -2.767 119.904 122.820 -0.249 0.000 2.431 36 A HA 0.232 4.553 4.320 0.001 0.000 0.239 36 A C 1.404 178.813 177.584 -0.292 0.000 1.230 36 A CA 0.529 52.361 52.037 -0.341 0.000 0.928 36 A CB -0.663 18.237 19.000 -0.166 0.000 1.006 36 A HN 0.523 nan 8.150 nan 0.000 0.520 37 C N -2.443 116.613 119.300 -0.407 0.000 3.276 37 C HA 0.427 4.887 4.460 0.001 0.000 0.512 37 C C 2.749 177.452 174.990 -0.478 0.000 1.376 37 C CA 0.247 58.951 59.018 -0.523 0.000 2.319 37 C CB -0.245 26.874 27.740 -1.036 0.000 3.330 37 C HN 0.626 nan 8.230 nan 0.000 0.596 38 A N 2.269 124.820 122.820 -0.449 0.000 2.024 38 A HA -0.159 4.162 4.320 0.001 0.000 0.220 38 A C 2.226 179.764 177.584 -0.077 0.000 1.164 38 A CA 2.286 54.248 52.037 -0.125 0.000 0.643 38 A CB -0.724 18.295 19.000 0.032 0.000 0.806 38 A HN 0.745 nan 8.150 nan 0.000 0.451 39 S N -1.686 113.938 115.700 -0.127 0.000 2.400 39 S HA -0.211 4.260 4.470 0.001 0.000 0.232 39 S C 1.808 176.336 174.600 -0.121 0.000 1.025 39 S CA 1.397 59.536 58.200 -0.102 0.000 0.993 39 S CB -1.007 62.123 63.200 -0.117 0.000 0.808 39 S HN 0.783 nan 8.310 nan 0.000 0.478 40 C N 0.252 119.437 119.300 -0.192 0.000 3.270 40 C HA 0.399 4.859 4.460 0.001 0.000 0.369 40 C C 1.309 176.087 174.990 -0.353 0.000 1.326 40 C CA -0.270 58.573 59.018 -0.291 0.000 1.846 40 C CB -0.663 26.820 27.740 -0.428 0.000 2.534 40 C HN 0.655 nan 8.230 nan 0.000 0.649 41 H N 0.148 119.183 119.070 -0.058 0.000 2.486 41 H HA 0.214 4.771 4.556 0.001 0.000 0.284 41 H C 0.652 176.068 175.328 0.147 0.000 1.103 41 H CA 0.198 56.267 56.048 0.034 0.000 1.089 41 H CB 0.048 29.882 29.762 0.119 0.000 1.603 41 H HN 0.246 nan 8.280 nan 0.000 0.557 42 V N 1.285 121.315 119.914 0.193 0.000 2.726 42 V HA 0.023 4.144 4.120 0.001 0.000 0.304 42 V C 1.326 177.533 176.094 0.188 0.000 1.115 42 V CA 1.738 64.181 62.300 0.239 0.000 1.264 42 V CB -0.111 31.796 31.823 0.140 0.000 0.867 42 V HN 0.852 nan 8.190 nan 0.000 0.498 43 G N 4.065 113.006 108.800 0.235 0.000 2.187 43 G HA2 -0.058 3.903 3.960 0.001 0.000 0.261 43 G HA3 -0.058 3.903 3.960 0.001 0.000 0.261 43 G C 1.513 176.147 174.900 -0.444 0.000 1.000 43 G CA 0.923 46.087 45.100 0.108 0.000 0.718 43 G HN 2.662 nan 8.290 nan 0.000 0.519 44 G N -1.224 107.011 108.800 -0.941 0.000 2.175 44 G HA2 -0.144 3.816 3.960 0.001 0.000 0.244 44 G HA3 -0.144 3.816 3.960 0.001 0.000 0.244 44 G C 0.725 175.240 174.900 -0.641 0.000 0.982 44 G CA 0.822 44.875 45.100 -1.745 0.000 0.641 44 G HN 2.082 nan 8.290 nan 0.000 0.527 45 I N -1.944 118.476 120.570 -0.249 0.000 3.468 45 I HA 0.851 5.021 4.170 0.001 0.000 0.299 45 I C 0.032 176.161 176.117 0.021 0.000 1.141 45 I CA -0.584 60.659 61.300 -0.096 0.000 0.950 45 I CB 1.564 39.544 38.000 -0.034 0.000 1.522 45 I HN -0.040 nan 8.210 nan 0.000 0.699 46 T N 1.395 115.935 114.554 -0.024 0.000 2.965 46 T HA 0.305 4.655 4.350 0.001 0.000 0.306 46 T C 0.375 175.001 174.700 -0.125 0.000 0.991 46 T CA -0.638 61.415 62.100 -0.079 0.000 1.001 46 T CB 1.621 70.504 68.868 0.025 0.000 0.984 46 T HN 0.572 nan 8.240 nan 0.000 0.446 47 K N 1.429 121.722 120.400 -0.177 0.000 1.973 47 K HA -0.095 4.226 4.320 0.001 0.000 0.212 47 K C 2.422 178.959 176.600 -0.104 0.000 1.047 47 K CA 1.821 58.035 56.287 -0.122 0.000 0.937 47 K CB -0.402 32.026 32.500 -0.120 0.000 0.721 47 K HN 0.698 nan 8.250 nan 0.000 0.440 48 T N -0.674 113.809 114.554 -0.119 0.000 3.025 48 T HA -0.103 4.248 4.350 0.001 0.000 0.270 48 T C 0.756 175.418 174.700 -0.063 0.000 1.126 48 T CA 0.846 62.897 62.100 -0.081 0.000 1.105 48 T CB -0.070 68.751 68.868 -0.078 0.000 0.884 48 T HN 0.001 nan 8.240 nan 0.000 0.522 49 N N 0.793 119.451 118.700 -0.071 0.000 2.751 49 N HA 0.291 5.031 4.740 0.001 0.000 0.238 49 N C -2.709 172.762 175.510 -0.066 0.000 1.351 49 N CA -1.614 51.403 53.050 -0.055 0.000 0.751 49 N CB 1.742 40.210 38.487 -0.032 0.000 1.342 49 N HN -0.104 nan 8.380 nan 0.000 0.540 50 P HA -0.215 nan 4.420 nan 0.000 0.218 50 P C 1.318 178.563 177.300 -0.091 0.000 1.154 50 P CA 1.846 64.893 63.100 -0.088 0.000 0.872 50 P CB 0.274 31.912 31.700 -0.103 0.000 0.790 51 S N -1.247 114.396 115.700 -0.096 0.000 2.442 51 S HA -0.097 4.374 4.470 0.001 0.000 0.236 51 S C 1.062 175.573 174.600 -0.149 0.000 1.007 51 S CA 0.801 58.931 58.200 -0.117 0.000 0.965 51 S CB -1.251 61.877 63.200 -0.120 0.000 0.773 51 S HN 0.104 nan 8.310 nan 0.000 0.504 52 L N 3.622 124.768 121.223 -0.128 0.000 2.466 52 L HA 0.355 4.695 4.340 0.001 0.000 0.248 52 L C -0.039 176.803 176.870 -0.047 0.000 1.240 52 L CA -0.723 54.034 54.840 -0.138 0.000 1.180 52 L CB -0.592 41.413 42.059 -0.089 0.000 1.413 52 L HN 0.284 nan 8.230 nan 0.000 0.406 53 D N 0.558 120.918 120.400 -0.066 0.000 2.451 53 D HA 0.176 4.816 4.640 0.001 0.000 0.259 53 D C 0.725 177.003 176.300 -0.036 0.000 1.201 53 D CA -0.552 53.420 54.000 -0.047 0.000 1.028 53 D CB 0.976 41.713 40.800 -0.106 0.000 1.095 53 D HN 0.143 nan 8.370 nan 0.000 0.539 54 L N -1.255 119.924 121.223 -0.074 0.000 2.685 54 L HA 0.237 4.578 4.340 0.001 0.000 0.233 54 L C 1.167 178.142 176.870 0.176 0.000 1.173 54 L CA -0.458 54.399 54.840 0.028 0.000 0.961 54 L CB -0.487 41.628 42.059 0.094 0.000 1.217 54 L HN 0.196 nan 8.230 nan 0.000 0.478 55 R N 0.192 120.734 120.500 0.071 0.000 2.570 55 R HA 0.006 4.346 4.340 0.001 0.000 0.277 55 R C 1.245 177.648 176.300 0.171 0.000 1.039 55 R CA 0.112 56.316 56.100 0.174 0.000 1.065 55 R CB 0.955 31.298 30.300 0.072 0.000 0.964 55 R HN 0.073 nan 8.270 nan 0.000 0.428 56 T N 2.144 116.807 114.554 0.181 0.000 2.699 56 T HA -0.233 4.118 4.350 0.001 0.000 0.268 56 T C 1.469 176.217 174.700 0.081 0.000 1.036 56 T CA 1.851 64.013 62.100 0.104 0.000 1.147 56 T CB -0.141 68.765 68.868 0.063 0.000 0.862 56 T HN 0.621 nan 8.240 nan 0.000 0.446 57 E N 0.945 121.192 120.200 0.078 0.000 2.051 57 E HA -0.124 4.227 4.350 0.001 0.000 0.192 57 E C 2.281 178.935 176.600 0.090 0.000 0.991 57 E CA 1.777 58.218 56.400 0.068 0.000 0.799 57 E CB -0.711 29.024 29.700 0.058 0.000 0.748 57 E HN 0.439 nan 8.360 nan 0.000 0.449 58 T N 1.118 115.733 114.554 0.101 0.000 2.720 58 T HA -0.151 4.199 4.350 0.001 0.000 0.268 58 T C 1.885 176.718 174.700 0.220 0.000 1.037 58 T CA 1.515 63.706 62.100 0.151 0.000 1.144 58 T CB -0.338 68.578 68.868 0.080 0.000 0.864 58 T HN 0.126 nan 8.240 nan 0.000 0.444 59 L N 0.787 122.095 121.223 0.141 0.000 2.046 59 L HA -0.101 4.239 4.340 0.001 0.000 0.208 59 L C 3.082 179.991 176.870 0.064 0.000 1.077 59 L CA 1.254 56.159 54.840 0.108 0.000 0.747 59 L CB -0.728 41.368 42.059 0.061 0.000 0.896 59 L HN 0.254 nan 8.230 nan 0.000 0.432 60 A N -0.071 122.782 122.820 0.055 0.000 1.978 60 A HA -0.147 4.173 4.320 0.001 0.000 0.220 60 A C 2.073 179.656 177.584 -0.002 0.000 1.170 60 A CA 1.438 53.489 52.037 0.023 0.000 0.636 60 A CB -0.604 18.413 19.000 0.028 0.000 0.810 60 A HN 0.447 nan 8.150 nan 0.000 0.448 61 L N -0.925 120.311 121.223 0.023 0.000 2.592 61 L HA 0.254 4.594 4.340 0.001 0.000 0.227 61 L C 1.335 178.030 176.870 -0.292 0.000 1.127 61 L CA -0.110 54.712 54.840 -0.031 0.000 0.884 61 L CB -0.437 41.675 42.059 0.088 0.000 1.065 61 L HN 0.381 nan 8.230 nan 0.000 0.457 62 A N -0.017 122.582 122.820 -0.369 0.000 2.280 62 A HA 0.550 4.871 4.320 0.001 0.000 0.268 62 A C 0.094 177.434 177.584 -0.407 0.000 1.111 62 A CA 0.123 51.680 52.037 -0.801 0.000 0.814 62 A CB 0.328 19.144 19.000 -0.308 0.000 1.093 62 A HN 0.135 nan 8.150 nan 0.000 0.498 63 T N 2.694 117.044 114.554 -0.339 0.000 2.949 63 T HA 0.537 4.888 4.350 0.001 0.000 0.300 63 T C -2.788 171.873 174.700 -0.066 0.000 0.988 63 T CA -0.670 61.336 62.100 -0.157 0.000 0.993 63 T CB 1.609 70.394 68.868 -0.139 0.000 0.984 63 T HN 0.597 nan 8.240 nan 0.000 0.442 64 P HA 0.335 nan 4.420 nan 0.000 0.274 64 P C -2.882 174.400 177.300 -0.030 0.000 1.246 64 P CA -1.932 61.151 63.100 -0.029 0.000 0.795 64 P CB -0.394 31.302 31.700 -0.006 0.000 1.006 65 P HA 0.007 nan 4.420 nan 0.000 0.261 65 P C 0.526 177.826 177.300 0.000 0.000 1.173 65 P CA 0.605 63.691 63.100 -0.024 0.000 0.760 65 P CB 0.055 31.746 31.700 -0.015 0.000 0.783 66 R N 2.246 122.747 120.500 0.003 0.000 2.577 66 R HA 0.073 4.414 4.340 0.001 0.000 0.344 66 R C 0.201 176.507 176.300 0.011 0.000 1.037 66 R CA 0.216 56.325 56.100 0.014 0.000 1.102 66 R CB -0.139 30.158 30.300 -0.004 0.000 1.313 66 R HN 0.531 nan 8.270 nan 0.000 0.561 67 D N 0.385 120.792 120.400 0.012 0.000 2.706 67 D HA 0.011 4.652 4.640 0.001 0.000 0.236 67 D C -0.383 175.923 176.300 0.009 0.000 1.231 67 D CA -0.323 53.686 54.000 0.014 0.000 0.828 67 D CB -0.428 40.383 40.800 0.017 0.000 1.015 67 D HN 0.159 nan 8.370 nan 0.000 0.484 68 N N -1.437 117.269 118.700 0.011 0.000 2.610 68 N HA 0.207 4.947 4.740 0.001 0.000 0.264 68 N C 0.563 176.083 175.510 0.018 0.000 1.348 68 N CA -0.886 52.170 53.050 0.010 0.000 0.819 68 N CB 0.813 39.306 38.487 0.009 0.000 1.521 68 N HN -0.308 nan 8.380 nan 0.000 0.497 69 I N 0.632 121.213 120.570 0.017 0.000 2.069 69 I HA -0.234 3.936 4.170 0.001 0.000 0.237 69 I C 1.930 178.066 176.117 0.033 0.000 1.053 69 I CA 1.688 63.003 61.300 0.026 0.000 1.311 69 I CB -1.203 36.811 38.000 0.023 0.000 1.030 69 I HN 0.735 nan 8.210 nan 0.000 0.398 70 E N 0.567 120.783 120.200 0.027 0.000 2.065 70 E HA -0.237 4.114 4.350 0.001 0.000 0.201 70 E C 2.244 178.868 176.600 0.039 0.000 1.016 70 E CA 1.537 57.955 56.400 0.030 0.000 0.818 70 E CB -0.536 29.177 29.700 0.022 0.000 0.749 70 E HN 0.625 nan 8.360 nan 0.000 0.453 71 G N 0.911 109.733 108.800 0.037 0.000 2.469 71 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 71 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 71 G C 1.550 176.498 174.900 0.080 0.000 1.150 71 G CA 0.808 45.938 45.100 0.050 0.000 0.763 71 G HN 0.100 nan 8.290 nan 0.000 0.561 72 L N -0.010 121.252 121.223 0.065 0.000 2.109 72 L HA -0.032 4.308 4.340 0.001 0.000 0.207 72 L C 3.001 179.937 176.870 0.111 0.000 1.086 72 L CA 0.227 55.114 54.840 0.078 0.000 0.760 72 L CB -0.418 41.670 42.059 0.050 0.000 0.910 72 L HN 0.083 nan 8.230 nan 0.000 0.437 73 V N 0.256 120.219 119.914 0.082 0.000 2.287 73 V HA -0.367 3.754 4.120 0.001 0.000 0.248 73 V C 2.208 178.348 176.094 0.076 0.000 1.053 73 V CA 2.317 64.663 62.300 0.076 0.000 1.027 73 V CB -0.522 31.334 31.823 0.055 0.000 0.646 73 V HN 0.521 nan 8.190 nan 0.000 0.447 74 D N -1.374 119.068 120.400 0.071 0.000 2.149 74 D HA -0.256 4.385 4.640 0.001 0.000 0.198 74 D C 1.989 178.317 176.300 0.047 0.000 0.990 74 D CA 1.377 55.407 54.000 0.050 0.000 0.839 74 D CB -0.204 40.622 40.800 0.043 0.000 0.948 74 D HN 0.545 nan 8.370 nan 0.000 0.460 75 Y N 0.319 120.600 120.300 -0.031 0.000 2.200 75 Y HA -0.050 4.500 4.550 0.001 0.000 0.290 75 Y C 2.078 177.919 175.900 -0.099 0.000 1.137 75 Y CA 1.414 59.469 58.100 -0.074 0.000 1.163 75 Y CB -0.156 38.255 38.460 -0.082 0.000 0.988 75 Y HN 0.001 nan 8.280 nan 0.000 0.518 76 M N -0.483 119.210 119.600 0.156 0.000 2.549 76 M HA -0.165 4.315 4.480 0.001 0.000 0.260 76 M C 1.641 177.960 176.300 0.033 0.000 1.076 76 M CA 1.490 56.852 55.300 0.104 0.000 1.090 76 M CB 0.003 32.676 32.600 0.122 0.000 1.418 76 M HN 0.153 nan 8.290 nan 0.000 0.486 77 K N -0.328 120.073 120.400 0.001 0.000 2.262 77 K HA 0.071 4.391 4.320 0.001 0.000 0.200 77 K C 0.392 176.963 176.600 -0.050 0.000 1.058 77 K CA 0.527 56.810 56.287 -0.006 0.000 0.974 77 K CB 0.343 32.846 32.500 0.006 0.000 0.910 77 K HN 0.091 nan 8.250 nan 0.000 0.484 78 N N 1.153 119.786 118.700 -0.112 0.000 2.710 78 N HA 0.136 4.876 4.740 0.001 0.000 0.244 78 N C -3.004 172.309 175.510 -0.328 0.000 1.321 78 N CA -1.855 51.102 53.050 -0.154 0.000 0.758 78 N CB 1.175 39.609 38.487 -0.088 0.000 1.284 78 N HN -0.162 nan 8.380 nan 0.000 0.530 79 P HA 0.170 nan 4.420 nan 0.000 0.271 79 P C -0.499 176.457 177.300 -0.573 0.000 1.216 79 P CA 0.113 62.549 63.100 -1.106 0.000 0.776 79 P CB 1.175 32.205 31.700 -1.117 0.000 0.881 80 T N -1.414 112.846 114.554 -0.490 0.000 2.907 80 T HA 0.542 4.893 4.350 0.001 0.000 0.290 80 T C 0.368 175.108 174.700 0.067 0.000 1.066 80 T CA -0.602 61.429 62.100 -0.116 0.000 1.012 80 T CB 0.788 69.626 68.868 -0.049 0.000 1.184 80 T HN 0.494 nan 8.240 nan 0.000 0.522 81 T N -0.393 114.215 114.554 0.090 0.000 2.667 81 T HA 0.151 4.502 4.350 0.001 0.000 0.305 81 T C 0.805 175.641 174.700 0.227 0.000 1.022 81 T CA -0.367 61.828 62.100 0.158 0.000 0.995 81 T CB -0.101 68.837 68.868 0.116 0.000 1.026 81 T HN 0.590 nan 8.240 nan 0.000 0.527 82 Y N 1.403 121.757 120.300 0.090 0.000 2.403 82 Y HA -0.051 4.500 4.550 0.001 0.000 0.291 82 Y C 1.965 177.899 175.900 0.057 0.000 1.143 82 Y CA 1.777 59.924 58.100 0.077 0.000 1.257 82 Y CB -0.496 37.999 38.460 0.058 0.000 0.984 82 Y HN 0.842 nan 8.280 nan 0.000 0.550 83 D N -2.268 118.196 120.400 0.106 0.000 2.339 83 D HA 0.128 4.769 4.640 0.001 0.000 0.217 83 D C 1.852 178.148 176.300 -0.006 0.000 1.050 83 D CA 0.705 54.710 54.000 0.008 0.000 0.856 83 D CB -0.542 40.283 40.800 0.043 0.000 0.922 83 D HN 0.275 nan 8.370 nan 0.000 0.518 84 G N 0.514 109.325 108.800 0.019 0.000 2.175 84 G HA2 -0.413 3.547 3.960 0.001 0.000 0.265 84 G HA3 -0.413 3.547 3.960 0.001 0.000 0.265 84 G C 0.903 175.808 174.900 0.008 0.000 0.979 84 G CA 0.560 45.666 45.100 0.011 0.000 0.663 84 G HN 0.461 nan 8.290 nan 0.000 0.533 85 E N -0.854 119.356 120.200 0.018 0.000 2.285 85 E HA 0.052 4.402 4.350 0.001 0.000 0.194 85 E C 1.098 177.706 176.600 0.013 0.000 0.997 85 E CA 0.992 57.400 56.400 0.014 0.000 0.845 85 E CB 0.150 29.861 29.700 0.019 0.000 0.782 85 E HN 0.522 nan 8.360 nan 0.000 0.491 86 Q N 0.789 120.600 119.800 0.018 0.000 2.305 86 Q HA 0.133 4.473 4.340 0.001 0.000 0.271 86 Q C -1.643 174.358 176.000 0.002 0.000 1.046 86 Q CA -0.413 55.398 55.803 0.013 0.000 0.798 86 Q CB 1.495 30.247 28.738 0.022 0.000 1.286 86 Q HN -0.097 nan 8.270 nan 0.000 0.435 87 E N 3.827 124.020 120.200 -0.013 0.000 2.373 87 E HA 0.256 4.606 4.350 0.001 0.000 0.267 87 E C 0.092 176.684 176.600 -0.014 0.000 1.032 87 E CA -0.025 56.353 56.400 -0.037 0.000 0.889 87 E CB 0.830 30.507 29.700 -0.038 0.000 0.984 87 E HN 0.661 nan 8.360 nan 0.000 0.425 88 I N -1.362 119.193 120.570 -0.026 0.000 3.083 88 I HA 0.375 4.546 4.170 0.001 0.000 0.336 88 I C 0.837 176.994 176.117 0.067 0.000 1.497 88 I CA -0.525 60.795 61.300 0.033 0.000 0.936 88 I CB 0.752 38.792 38.000 0.066 0.000 1.671 88 I HN 0.426 nan 8.210 nan 0.000 0.535 89 A N 1.123 123.974 122.820 0.051 0.000 2.067 89 A HA -0.133 4.188 4.320 0.001 0.000 0.219 89 A C 2.080 179.806 177.584 0.238 0.000 1.158 89 A CA 1.509 53.615 52.037 0.116 0.000 0.661 89 A CB -0.290 18.756 19.000 0.076 0.000 0.801 89 A HN 0.658 nan 8.150 nan 0.000 0.452 90 E N -0.935 119.368 120.200 0.172 0.000 2.418 90 E HA -0.002 4.348 4.350 0.001 0.000 0.197 90 E C 1.237 177.987 176.600 0.249 0.000 1.026 90 E CA 0.799 57.300 56.400 0.169 0.000 0.862 90 E CB 0.112 29.856 29.700 0.073 0.000 0.799 90 E HN 0.360 nan 8.360 nan 0.000 0.518 91 V N -0.807 119.279 119.914 0.287 0.000 3.359 91 V HA 0.042 4.162 4.120 0.001 0.000 0.245 91 V C 0.308 176.563 176.094 0.269 0.000 1.247 91 V CA 0.057 62.525 62.300 0.280 0.000 1.145 91 V CB 0.567 32.485 31.823 0.158 0.000 0.906 91 V HN 0.241 nan 8.190 nan 0.000 0.464 92 H N 1.950 121.080 119.070 0.099 0.000 2.504 92 H HA 0.366 4.923 4.556 0.001 0.000 0.322 92 H C -2.800 172.298 175.328 -0.383 0.000 1.055 92 H CA -2.603 53.366 56.048 -0.132 0.000 1.231 92 H CB 1.961 31.724 29.762 0.002 0.000 1.417 92 H HN 0.120 nan 8.280 nan 0.000 0.472 93 P HA -0.001 nan 4.420 nan 0.000 0.264 93 P C -0.767 176.511 177.300 -0.038 0.000 1.183 93 P CA 0.589 63.122 63.100 -0.945 0.000 0.763 93 P CB 0.699 31.836 31.700 -0.938 0.000 0.807 94 S N 1.401 117.141 115.700 0.066 0.000 2.643 94 S HA 0.259 4.730 4.470 0.001 0.000 0.266 94 S C 0.226 174.890 174.600 0.107 0.000 1.130 94 S CA -0.739 57.511 58.200 0.083 0.000 0.817 94 S CB 0.193 63.418 63.200 0.042 0.000 1.107 94 S HN 0.047 nan 8.310 nan 0.000 0.471 95 L N 1.096 122.364 121.223 0.075 0.000 2.141 95 L HA 0.215 4.556 4.340 0.001 0.000 0.209 95 L C 2.792 179.704 176.870 0.070 0.000 1.094 95 L CA 1.496 56.380 54.840 0.072 0.000 0.763 95 L CB -0.780 41.310 42.059 0.053 0.000 0.908 95 L HN 0.680 nan 8.230 nan 0.000 0.437 96 R N -0.739 119.798 120.500 0.060 0.000 2.115 96 R HA 0.001 4.342 4.340 0.001 0.000 0.226 96 R C 1.336 177.685 176.300 0.082 0.000 1.100 96 R CA 1.345 57.477 56.100 0.054 0.000 0.980 96 R CB -0.193 30.127 30.300 0.033 0.000 0.875 96 R HN 0.450 nan 8.270 nan 0.000 0.445 97 S N -0.571 115.214 115.700 0.141 0.000 2.526 97 S HA 0.304 4.775 4.470 0.001 0.000 0.247 97 S C 1.084 175.814 174.600 0.216 0.000 1.076 97 S CA -0.055 58.259 58.200 0.189 0.000 1.105 97 S CB 1.208 64.608 63.200 0.332 0.000 0.793 97 S HN 0.220 nan 8.310 nan 0.000 0.458 98 A N 2.593 125.501 122.820 0.148 0.000 2.121 98 A HA -0.113 4.207 4.320 0.001 0.000 0.218 98 A C 2.037 179.670 177.584 0.082 0.000 1.154 98 A CA 1.358 53.477 52.037 0.137 0.000 0.679 98 A CB -0.464 18.596 19.000 0.100 0.000 0.795 98 A HN 0.719 nan 8.150 nan 0.000 0.458 99 D N 0.932 121.356 120.400 0.040 0.000 2.183 99 D HA -0.157 4.484 4.640 0.001 0.000 0.203 99 D C 1.568 177.836 176.300 -0.053 0.000 0.969 99 D CA 1.506 55.505 54.000 -0.001 0.000 0.842 99 D CB -0.656 40.138 40.800 -0.010 0.000 0.957 99 D HN 0.681 nan 8.370 nan 0.000 0.484 100 I N -4.668 115.826 120.570 -0.127 0.000 3.783 100 I HA 0.265 4.436 4.170 0.001 0.000 0.310 100 I C 0.042 175.909 176.117 -0.416 0.000 1.274 100 I CA -0.235 60.884 61.300 -0.303 0.000 1.294 100 I CB -0.090 37.633 38.000 -0.461 0.000 1.051 100 I HN -0.313 nan 8.210 nan 0.000 0.435 101 F N 2.587 122.537 119.950 -0.001 0.000 2.471 101 F HA 0.473 5.001 4.527 0.000 0.000 0.318 101 F C -1.754 174.044 175.800 -0.003 0.000 1.308 101 F CA -2.749 55.245 58.000 -0.010 0.000 1.162 101 F CB 0.231 39.231 39.000 -0.000 0.000 1.383 101 F HN -0.167 nan 8.300 nan 0.000 0.552 102 P HA -0.261 nan 4.420 nan 0.000 0.218 102 P C 1.389 178.755 177.300 0.109 0.000 1.154 102 P CA 1.861 65.015 63.100 0.091 0.000 0.872 102 P CB 0.203 31.937 31.700 0.056 0.000 0.790 103 K N -1.595 118.855 120.400 0.082 0.000 2.360 103 K HA -0.069 4.252 4.320 0.001 0.000 0.201 103 K C 1.692 178.373 176.600 0.136 0.000 1.046 103 K CA 0.964 57.290 56.287 0.065 0.000 0.945 103 K CB -0.297 32.057 32.500 -0.243 0.000 0.750 103 K HN 0.155 nan 8.250 nan 0.000 0.464 104 M N 0.031 119.704 119.600 0.121 0.000 2.447 104 M HA -0.013 4.467 4.480 0.001 0.000 0.264 104 M C 1.571 177.943 176.300 0.119 0.000 1.095 104 M CA 1.189 56.562 55.300 0.122 0.000 1.125 104 M CB -0.521 32.153 32.600 0.123 0.000 1.389 104 M HN 0.064 nan 8.290 nan 0.000 0.459 105 R N 0.595 121.164 120.500 0.115 0.000 2.105 105 R HA -0.101 4.239 4.340 0.001 0.000 0.239 105 R C 1.180 177.530 176.300 0.084 0.000 1.135 105 R CA 1.236 57.390 56.100 0.090 0.000 0.967 105 R CB -0.500 29.847 30.300 0.078 0.000 0.861 105 R HN 0.560 nan 8.270 nan 0.000 0.442 106 N N 0.604 119.367 118.700 0.105 0.000 2.362 106 N HA 0.078 4.819 4.740 0.001 0.000 0.204 106 N C -0.583 174.969 175.510 0.071 0.000 1.166 106 N CA -0.132 52.965 53.050 0.077 0.000 0.831 106 N CB 0.267 38.792 38.487 0.064 0.000 1.008 106 N HN 0.078 nan 8.380 nan 0.000 0.472 107 L N 1.051 122.326 121.223 0.086 0.000 2.289 107 L HA 0.291 4.631 4.340 0.001 0.000 0.285 107 L C 0.887 177.790 176.870 0.056 0.000 1.049 107 L CA -0.616 54.270 54.840 0.077 0.000 0.804 107 L CB 1.323 43.442 42.059 0.100 0.000 1.195 107 L HN 0.042 nan 8.230 nan 0.000 0.428 108 T N -2.326 112.254 114.554 0.043 0.000 2.927 108 T HA 0.190 4.540 4.350 0.001 0.000 0.281 108 T C 0.818 175.541 174.700 0.038 0.000 0.998 108 T CA -0.650 61.471 62.100 0.035 0.000 1.019 108 T CB 2.022 70.905 68.868 0.024 0.000 1.061 108 T HN 0.599 nan 8.240 nan 0.000 0.518 109 E N 0.752 120.972 120.200 0.033 0.000 2.097 109 E HA -0.189 4.161 4.350 0.001 0.000 0.196 109 E C 2.019 178.640 176.600 0.035 0.000 1.000 109 E CA 1.774 58.194 56.400 0.034 0.000 0.804 109 E CB -0.268 29.448 29.700 0.028 0.000 0.740 109 E HN 0.767 nan 8.360 nan 0.000 0.454 110 K N -0.055 120.363 120.400 0.030 0.000 2.057 110 K HA -0.188 4.133 4.320 0.001 0.000 0.207 110 K C 1.533 178.154 176.600 0.035 0.000 1.049 110 K CA 1.754 58.058 56.287 0.029 0.000 0.931 110 K CB -0.141 32.372 32.500 0.021 0.000 0.714 110 K HN 0.150 nan 8.250 nan 0.000 0.440 111 D N 1.035 121.457 120.400 0.037 0.000 2.104 111 D HA -0.184 4.456 4.640 0.001 0.000 0.194 111 D C 2.011 178.349 176.300 0.064 0.000 0.994 111 D CA 1.136 55.164 54.000 0.046 0.000 0.830 111 D CB -0.219 40.609 40.800 0.047 0.000 0.959 111 D HN 0.270 nan 8.370 nan 0.000 0.452 112 L N 0.538 121.801 121.223 0.065 0.000 2.131 112 L HA -0.133 4.207 4.340 0.001 0.000 0.210 112 L C 2.548 179.463 176.870 0.075 0.000 1.092 112 L CA 0.541 55.427 54.840 0.077 0.000 0.759 112 L CB -0.402 41.699 42.059 0.069 0.000 0.903 112 L HN -0.051 nan 8.230 nan 0.000 0.435 113 V N 0.075 120.025 119.914 0.060 0.000 2.379 113 V HA -0.221 3.899 4.120 0.001 0.000 0.245 113 V C 2.756 178.887 176.094 0.061 0.000 1.044 113 V CA 1.673 64.005 62.300 0.055 0.000 1.036 113 V CB -0.667 31.181 31.823 0.042 0.000 0.664 113 V HN 0.453 nan 8.190 nan 0.000 0.453 114 A N 0.107 122.964 122.820 0.061 0.000 1.858 114 A HA -0.169 4.151 4.320 0.001 0.000 0.216 114 A C 2.187 179.826 177.584 0.092 0.000 1.190 114 A CA 1.858 53.933 52.037 0.064 0.000 0.617 114 A CB -0.561 18.466 19.000 0.046 0.000 0.827 114 A HN 0.462 nan 8.150 nan 0.000 0.443 115 I N -0.140 120.499 120.570 0.114 0.000 2.151 115 I HA -0.358 3.812 4.170 0.001 0.000 0.243 115 I C 2.990 179.223 176.117 0.194 0.000 1.080 115 I CA 1.251 62.664 61.300 0.189 0.000 1.339 115 I CB -0.396 37.723 38.000 0.199 0.000 1.039 115 I HN 0.396 nan 8.210 nan 0.000 0.409 116 A N 0.867 123.765 122.820 0.131 0.000 1.902 116 A HA -0.149 4.171 4.320 0.001 0.000 0.217 116 A C 2.449 180.068 177.584 0.058 0.000 1.181 116 A CA 1.934 54.028 52.037 0.094 0.000 0.623 116 A CB -1.455 17.587 19.000 0.071 0.000 0.818 116 A HN 0.476 nan 8.150 nan 0.000 0.443 117 G N -1.362 107.474 108.800 0.060 0.000 2.442 117 G HA2 -0.315 3.645 3.960 0.001 0.000 0.219 117 G HA3 -0.315 3.645 3.960 0.001 0.000 0.219 117 G C 1.481 176.389 174.900 0.014 0.000 1.141 117 G CA 1.515 46.639 45.100 0.040 0.000 0.763 117 G HN 0.751 nan 8.290 nan 0.000 0.554 118 H N 0.708 119.724 119.070 -0.091 0.000 2.321 118 H HA 0.053 4.609 4.556 0.001 0.000 0.300 118 H C 2.506 177.592 175.328 -0.404 0.000 1.087 118 H CA 1.575 57.478 56.048 -0.242 0.000 1.319 118 H CB -0.207 29.398 29.762 -0.262 0.000 1.379 118 H HN 0.339 nan 8.280 nan 0.000 0.501 119 I N -0.105 120.303 120.570 -0.270 0.000 2.226 119 I HA -0.255 3.915 4.170 0.001 0.000 0.245 119 I C 1.983 177.896 176.117 -0.340 0.000 1.100 119 I CA 1.140 62.264 61.300 -0.293 0.000 1.374 119 I CB -0.175 37.853 38.000 0.046 0.000 1.057 119 I HN 0.275 nan 8.210 nan 0.000 0.413 120 L N -0.588 120.508 121.223 -0.210 0.000 2.341 120 L HA -0.050 4.290 4.340 0.001 0.000 0.214 120 L C 2.306 179.035 176.870 -0.235 0.000 1.115 120 L CA 0.323 55.059 54.840 -0.173 0.000 0.820 120 L CB -0.217 41.795 42.059 -0.078 0.000 0.944 120 L HN 0.068 nan 8.230 nan 0.000 0.452 121 V N -0.929 118.817 119.914 -0.280 0.000 2.426 121 V HA -0.105 4.016 4.120 0.001 0.000 0.242 121 V C 2.393 178.272 176.094 -0.359 0.000 1.036 121 V CA 0.996 63.158 62.300 -0.231 0.000 1.044 121 V CB -0.227 31.558 31.823 -0.063 0.000 0.688 121 V HN 0.296 nan 8.190 nan 0.000 0.462 122 E N 0.558 120.367 120.200 -0.653 0.000 2.086 122 E HA -0.227 4.124 4.350 0.001 0.000 0.205 122 E C 0.067 176.305 176.600 -0.604 0.000 1.027 122 E CA 2.377 58.300 56.400 -0.795 0.000 0.830 122 E CB -1.921 26.831 29.700 -1.581 0.000 0.751 122 E HN 0.509 nan 8.360 nan 0.000 0.456 123 P HA -0.145 nan 4.420 nan 0.000 0.219 123 P C 0.915 178.137 177.300 -0.130 0.000 1.146 123 P CA 1.411 64.349 63.100 -0.271 0.000 0.808 123 P CB -0.085 31.530 31.700 -0.142 0.000 0.779 124 K N -0.914 119.387 120.400 -0.166 0.000 2.366 124 K HA 0.089 4.409 4.320 0.001 0.000 0.198 124 K C 2.074 178.621 176.600 -0.087 0.000 1.044 124 K CA 0.619 56.844 56.287 -0.103 0.000 0.973 124 K CB -0.093 32.341 32.500 -0.109 0.000 0.767 124 K HN 0.246 nan 8.250 nan 0.000 0.475 125 I N -0.122 120.386 120.570 -0.103 0.000 3.039 125 I HA -0.103 4.067 4.170 0.001 0.000 0.270 125 I C 1.685 177.787 176.117 -0.026 0.000 1.150 125 I CA 0.579 61.840 61.300 -0.065 0.000 1.448 125 I CB 0.212 38.178 38.000 -0.057 0.000 1.197 125 I HN 0.017 nan 8.210 nan 0.000 0.450 126 L N 0.125 121.337 121.223 -0.019 0.000 2.416 126 L HA 0.286 4.627 4.340 0.001 0.000 0.216 126 L C 1.507 178.420 176.870 0.070 0.000 1.098 126 L CA 0.565 55.433 54.840 0.047 0.000 0.840 126 L CB -0.617 41.505 42.059 0.105 0.000 0.981 126 L HN 0.453 nan 8.230 nan 0.000 0.462 127 G N 0.811 109.645 108.800 0.057 0.000 2.531 127 G HA2 -0.340 3.620 3.960 0.001 0.000 0.274 127 G HA3 -0.340 3.620 3.960 0.001 0.000 0.274 127 G C 0.385 175.357 174.900 0.121 0.000 1.159 127 G CA 0.270 45.412 45.100 0.069 0.000 0.969 127 G HN 0.188 nan 8.290 nan 0.000 0.554 128 D N 0.845 121.305 120.400 0.099 0.000 2.144 128 D HA -0.054 4.587 4.640 0.001 0.000 0.199 128 D C 2.393 178.774 176.300 0.136 0.000 0.984 128 D CA 1.446 55.510 54.000 0.106 0.000 0.834 128 D CB -0.229 40.615 40.800 0.074 0.000 0.955 128 D HN 0.598 nan 8.370 nan 0.000 0.465 129 K N 0.221 120.706 120.400 0.141 0.000 2.242 129 K HA -0.196 4.125 4.320 0.001 0.000 0.206 129 K C 2.007 178.737 176.600 0.216 0.000 1.045 129 K CA 0.971 57.357 56.287 0.165 0.000 0.930 129 K CB -0.173 32.416 32.500 0.149 0.000 0.726 129 K HN 0.425 nan 8.250 nan 0.000 0.462 130 W N 1.459 122.785 121.300 0.043 0.000 2.576 130 W HA -0.027 4.633 4.660 0.001 0.000 0.270 130 W C 1.402 177.950 176.519 0.049 0.000 1.255 130 W CA 1.088 58.450 57.345 0.030 0.000 1.314 130 W CB -0.165 29.278 29.460 -0.029 0.000 1.101 130 W HN 0.044 nan 8.180 nan 0.000 0.595 131 G N 1.168 109.975 108.800 0.012 0.000 2.813 131 G HA2 -0.133 3.828 3.960 0.001 0.000 0.208 131 G HA3 -0.133 3.828 3.960 0.001 0.000 0.208 131 G C 1.277 176.099 174.900 -0.130 0.000 1.395 131 G CA 1.216 46.256 45.100 -0.100 0.000 0.849 131 G HN 0.269 nan 8.290 nan 0.000 0.617 132 G N -0.639 108.138 108.800 -0.039 0.000 3.523 132 G HA2 0.479 4.439 3.960 0.001 0.000 0.270 132 G HA3 0.479 4.439 3.960 0.001 0.000 0.270 132 G C 0.751 175.674 174.900 0.039 0.000 1.134 132 G CA 0.576 45.653 45.100 -0.039 0.000 0.825 132 G HN 1.586 nan 8.290 nan 0.000 0.534 133 G N 0.952 109.812 108.800 0.100 0.000 2.547 133 G HA2 -0.216 3.745 3.960 0.001 0.000 0.226 133 G HA3 -0.216 3.745 3.960 0.001 0.000 0.226 133 G C 0.768 175.787 174.900 0.199 0.000 0.871 133 G CA 0.052 45.285 45.100 0.223 0.000 1.142 133 G HN 0.273 nan 8.290 nan 0.000 0.362 134 K N 1.297 121.790 120.400 0.156 0.000 2.056 134 K HA 0.123 4.443 4.320 0.001 0.000 0.205 134 K C 2.717 179.390 176.600 0.121 0.000 1.035 134 K CA 1.169 57.530 56.287 0.122 0.000 0.955 134 K CB -0.707 31.847 32.500 0.090 0.000 0.769 134 K HN 0.462 nan 8.250 nan 0.000 0.447 135 V N 1.006 120.991 119.914 0.118 0.000 2.720 135 V HA -0.213 3.908 4.120 0.001 0.000 0.256 135 V C 2.027 178.193 176.094 0.120 0.000 1.082 135 V CA 1.421 63.778 62.300 0.094 0.000 1.101 135 V CB -0.502 31.368 31.823 0.079 0.000 0.693 135 V HN 0.315 nan 8.190 nan 0.000 0.479 136 Y N -1.742 118.533 120.300 -0.040 0.000 2.500 136 Y HA 0.198 4.748 4.550 0.000 0.000 0.270 136 Y C 0.713 176.401 175.900 -0.354 0.000 1.134 136 Y CA -0.145 57.846 58.100 -0.181 0.000 1.293 136 Y CB 0.508 38.912 38.460 -0.095 0.000 1.063 136 Y HN 0.266 nan 8.280 nan 0.000 0.534 137 Y N 0.000 120.301 120.300 0.001 0.000 2.660 137 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 137 Y CA 0.000 58.043 58.100 -0.096 0.000 1.940 137 Y CB 0.000 38.325 38.460 -0.224 0.000 1.050 137 Y HN 0.000 nan 8.280 nan 0.000 0.758