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 1ux9_1_A DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.574 176.600 -0.044 0.000 1.382 18 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 18 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 19 L N 2.986 124.173 121.223 -0.061 0.000 2.361 19 L HA 0.368 4.707 4.340 -0.001 0.000 0.278 19 L C 0.528 177.359 176.870 -0.065 0.000 1.113 19 L CA 0.173 54.967 54.840 -0.077 0.000 0.849 19 L CB 1.039 43.031 42.059 -0.111 0.000 1.155 19 L HN 0.415 nan 8.230 nan 0.000 0.452 20 S N 1.815 117.480 115.700 -0.060 0.000 2.625 20 S HA 0.063 4.533 4.470 -0.001 0.000 0.258 20 S C 1.054 175.623 174.600 -0.052 0.000 1.256 20 S CA 0.105 58.276 58.200 -0.048 0.000 0.983 20 S CB 0.722 63.897 63.200 -0.041 0.000 1.032 20 S HN 0.690 nan 8.310 nan 0.000 0.572 21 E N 0.857 121.032 120.200 -0.042 0.000 2.015 21 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 21 E C 2.094 178.665 176.600 -0.049 0.000 0.991 21 E CA 1.584 57.959 56.400 -0.041 0.000 0.802 21 E CB -1.057 28.624 29.700 -0.032 0.000 0.759 21 E HN 0.744 nan 8.360 nan 0.000 0.447 22 A N 0.528 123.321 122.820 -0.044 0.000 1.933 22 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 22 A C 2.089 179.639 177.584 -0.057 0.000 1.175 22 A CA 1.731 53.743 52.037 -0.042 0.000 0.628 22 A CB -0.646 18.334 19.000 -0.033 0.000 0.814 22 A HN 0.423 nan 8.150 nan 0.000 0.444 23 E N -0.818 119.341 120.200 -0.069 0.000 2.072 23 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 23 E C 2.277 178.795 176.600 -0.137 0.000 0.985 23 E CA 1.079 57.422 56.400 -0.096 0.000 0.801 23 E CB -0.155 29.488 29.700 -0.095 0.000 0.750 23 E HN 0.570 nan 8.360 nan 0.000 0.452 24 R N 1.246 121.672 120.500 -0.124 0.000 2.103 24 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 24 R C 2.151 178.376 176.300 -0.126 0.000 1.142 24 R CA 1.782 57.799 56.100 -0.139 0.000 0.960 24 R CB 0.018 30.260 30.300 -0.098 0.000 0.858 24 R HN -0.100 nan 8.270 nan 0.000 0.439 25 K N -0.866 119.482 120.400 -0.088 0.000 2.155 25 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 25 K C 1.772 178.343 176.600 -0.049 0.000 1.052 25 K CA 1.093 57.343 56.287 -0.061 0.000 0.948 25 K CB 0.067 32.540 32.500 -0.045 0.000 0.728 25 K HN 0.264 nan 8.250 nan 0.000 0.448 26 A N 0.083 122.869 122.820 -0.057 0.000 1.897 26 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 26 A C 2.171 179.747 177.584 -0.013 0.000 1.181 26 A CA 1.281 53.305 52.037 -0.023 0.000 0.620 26 A CB -0.542 18.446 19.000 -0.020 0.000 0.821 26 A HN 0.103 nan 8.150 nan 0.000 0.443 27 V N 0.026 119.847 119.914 -0.155 0.000 2.295 27 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 27 V C 2.669 178.713 176.094 -0.082 0.000 1.049 27 V CA 2.347 64.451 62.300 -0.327 0.000 1.024 27 V CB -0.868 30.558 31.823 -0.660 0.000 0.648 27 V HN 0.640 nan 8.190 nan 0.000 0.447 28 Q N -0.517 119.238 119.800 -0.075 0.000 2.079 28 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 28 Q C 2.406 178.468 176.000 0.103 0.000 0.974 28 Q CA 1.646 57.459 55.803 0.017 0.000 0.840 28 Q CB -0.376 28.341 28.738 -0.036 0.000 0.898 28 Q HN 0.679 nan 8.270 nan 0.000 0.430 29 A N 0.792 123.647 122.820 0.058 0.000 1.902 29 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 29 A C 2.011 179.638 177.584 0.072 0.000 1.181 29 A CA 1.401 53.475 52.037 0.063 0.000 0.623 29 A CB -0.491 18.532 19.000 0.039 0.000 0.818 29 A HN 0.388 nan 8.150 nan 0.000 0.443 30 M N -1.480 118.145 119.600 0.042 0.000 2.175 30 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 30 M C 2.094 178.427 176.300 0.055 0.000 1.063 30 M CA 1.542 56.748 55.300 -0.156 0.000 1.119 30 M CB -0.207 32.265 32.600 -0.214 0.000 1.377 30 M HN 0.763 nan 8.290 nan 0.000 0.415 31 W N 1.022 122.382 121.300 0.100 0.000 2.363 31 W HA -0.217 4.442 4.660 -0.002 0.000 0.296 31 W C 1.922 178.548 176.519 0.179 0.000 1.212 31 W CA 1.793 59.248 57.345 0.184 0.000 1.260 31 W CB -0.316 29.209 29.460 0.108 0.000 1.131 31 W HN 0.354 nan 8.180 nan 0.000 0.530 32 A N 1.183 124.110 122.820 0.178 0.000 1.933 32 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 32 A C 2.007 179.641 177.584 0.082 0.000 1.175 32 A CA 1.787 53.880 52.037 0.094 0.000 0.628 32 A CB -0.799 18.267 19.000 0.110 0.000 0.814 32 A HN 0.387 nan 8.150 nan 0.000 0.444 33 R N -0.612 119.972 120.500 0.141 0.000 2.075 33 R HA 0.045 4.384 4.340 -0.001 0.000 0.232 33 R C 2.069 178.486 176.300 0.196 0.000 1.126 33 R CA 1.183 57.414 56.100 0.218 0.000 0.963 33 R CB -0.463 30.090 30.300 0.421 0.000 0.858 33 R HN 0.466 nan 8.270 nan 0.000 0.435 34 L N -0.607 120.739 121.223 0.204 0.000 1.989 34 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 34 L C 2.242 179.014 176.870 -0.164 0.000 1.071 34 L CA 1.554 56.411 54.840 0.029 0.000 0.749 34 L CB -0.405 41.595 42.059 -0.099 0.000 0.890 34 L HN 0.222 nan 8.230 nan 0.000 0.431 35 Y N 0.160 120.195 120.300 -0.442 0.000 2.497 35 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 35 Y C 2.346 178.142 175.900 -0.173 0.000 1.137 35 Y CA 0.781 58.639 58.100 -0.405 0.000 1.285 35 Y CB -0.121 38.045 38.460 -0.490 0.000 0.991 35 Y HN 0.173 nan 8.280 nan 0.000 0.556 36 A N 0.369 123.189 122.820 -0.000 0.000 2.076 36 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 36 A C 0.786 178.324 177.584 -0.075 0.000 1.160 36 A CA 1.596 53.629 52.037 -0.008 0.000 0.653 36 A CB -0.632 18.380 19.000 0.019 0.000 0.801 36 A HN 0.669 nan 8.150 nan 0.000 0.455 37 N N -0.609 118.016 118.700 -0.126 0.000 2.672 37 N HA 0.074 4.813 4.740 -0.001 0.000 0.295 37 N C 0.610 175.988 175.510 -0.220 0.000 1.924 37 N CA 0.626 53.586 53.050 -0.151 0.000 0.851 37 N CB 0.682 39.104 38.487 -0.109 0.000 1.281 37 N HN 0.321 nan 8.380 nan 0.000 0.494 38 S N 1.196 116.673 115.700 -0.371 0.000 2.387 38 S HA -0.274 4.196 4.470 -0.001 0.000 0.230 38 S C 1.755 176.190 174.600 -0.274 0.000 1.035 38 S CA 1.241 59.155 58.200 -0.476 0.000 1.014 38 S CB -0.205 62.371 63.200 -1.039 0.000 0.836 38 S HN 0.535 nan 8.310 nan 0.000 0.466 39 E N 1.820 121.888 120.200 -0.220 0.000 2.046 39 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 39 E C 1.343 177.885 176.600 -0.097 0.000 0.982 39 E CA 1.366 57.688 56.400 -0.130 0.000 0.800 39 E CB -0.791 28.848 29.700 -0.102 0.000 0.756 39 E HN 0.471 nan 8.360 nan 0.000 0.449 40 D N 1.409 121.748 120.400 -0.100 0.000 2.097 40 D HA -0.088 4.551 4.640 -0.001 0.000 0.195 40 D C 2.324 178.574 176.300 -0.083 0.000 0.989 40 D CA 1.039 54.989 54.000 -0.083 0.000 0.827 40 D CB -0.339 40.412 40.800 -0.083 0.000 0.966 40 D HN 0.038 nan 8.370 nan 0.000 0.456 41 V N 1.112 120.967 119.914 -0.100 0.000 2.255 41 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 41 V C 2.531 178.591 176.094 -0.057 0.000 1.051 41 V CA 2.239 64.487 62.300 -0.087 0.000 1.018 41 V CB -1.044 30.715 31.823 -0.107 0.000 0.641 41 V HN 0.274 nan 8.190 nan 0.000 0.445 42 G N -0.284 108.483 108.800 -0.054 0.000 2.418 42 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 42 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 42 G C 1.797 176.693 174.900 -0.006 0.000 1.158 42 G CA 1.386 46.480 45.100 -0.009 0.000 0.771 42 G HN 0.577 nan 8.290 nan 0.000 0.545 43 V N -0.092 119.808 119.914 -0.023 0.000 2.548 43 V HA 0.176 4.295 4.120 -0.001 0.000 0.249 43 V C 2.866 178.942 176.094 -0.029 0.000 1.055 43 V CA 1.983 64.267 62.300 -0.026 0.000 1.065 43 V CB -0.658 31.139 31.823 -0.042 0.000 0.681 43 V HN 0.408 nan 8.190 nan 0.000 0.462 44 A N 0.713 123.512 122.820 -0.036 0.000 1.877 44 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 44 A C 2.197 179.768 177.584 -0.021 0.000 1.186 44 A CA 2.235 54.251 52.037 -0.036 0.000 0.620 44 A CB -0.747 18.223 19.000 -0.050 0.000 0.822 44 A HN 0.606 nan 8.150 nan 0.000 0.443 45 I N -0.408 120.149 120.570 -0.022 0.000 2.151 45 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 45 I C 2.439 178.548 176.117 -0.014 0.000 1.080 45 I CA 1.402 62.691 61.300 -0.018 0.000 1.339 45 I CB -0.260 37.726 38.000 -0.023 0.000 1.039 45 I HN 0.310 nan 8.210 nan 0.000 0.409 46 L N -0.434 120.776 121.223 -0.022 0.000 2.109 46 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 46 L C 2.541 179.447 176.870 0.060 0.000 1.086 46 L CA 0.728 55.548 54.840 -0.033 0.000 0.760 46 L CB -0.365 41.704 42.059 0.018 0.000 0.910 46 L HN 0.094 nan 8.230 nan 0.000 0.437 47 V N 0.037 119.986 119.914 0.058 0.000 2.287 47 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 47 V C 2.665 178.802 176.094 0.072 0.000 1.053 47 V CA 1.997 64.336 62.300 0.065 0.000 1.027 47 V CB -0.624 31.198 31.823 -0.001 0.000 0.646 47 V HN 0.463 nan 8.190 nan 0.000 0.447 48 R N -0.827 119.704 120.500 0.051 0.000 2.091 48 R HA -0.218 4.121 4.340 -0.001 0.000 0.238 48 R C 2.264 178.638 176.300 0.123 0.000 1.136 48 R CA 2.074 58.210 56.100 0.060 0.000 0.959 48 R CB -0.435 29.895 30.300 0.050 0.000 0.856 48 R HN 0.460 nan 8.270 nan 0.000 0.437 49 F N 0.476 120.390 119.950 -0.061 0.000 2.095 49 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 49 F C 1.519 177.301 175.800 -0.030 0.000 1.104 49 F CA 1.494 59.456 58.000 -0.064 0.000 1.232 49 F CB -0.498 38.272 39.000 -0.383 0.000 0.987 49 F HN -0.037 nan 8.300 nan 0.000 0.475 50 F N -0.526 119.430 119.950 0.011 0.000 2.367 50 F HA -0.044 4.482 4.527 -0.002 0.000 0.298 50 F C 2.346 178.100 175.800 -0.077 0.000 1.094 50 F CA 0.805 58.738 58.000 -0.111 0.000 1.409 50 F CB -1.232 37.748 39.000 -0.034 0.000 1.064 50 F HN -0.193 nan 8.300 nan 0.000 0.528 51 V N 0.176 120.145 119.914 0.092 0.000 2.379 51 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 51 V C 1.876 177.916 176.094 -0.090 0.000 1.044 51 V CA 1.769 64.075 62.300 0.011 0.000 1.036 51 V CB -0.452 31.368 31.823 -0.005 0.000 0.664 51 V HN 0.305 nan 8.190 nan 0.000 0.453 52 N N -0.961 117.628 118.700 -0.184 0.000 2.422 52 N HA 0.087 4.826 4.740 -0.001 0.000 0.181 52 N C -0.092 174.830 175.510 -0.980 0.000 1.080 52 N CA 0.501 53.239 53.050 -0.521 0.000 0.893 52 N CB 0.341 38.497 38.487 -0.551 0.000 0.973 52 N HN 0.458 nan 8.380 nan 0.000 0.456 53 F N 0.500 120.383 119.950 -0.111 0.000 2.710 53 F HA 0.357 4.884 4.527 -0.000 0.000 0.345 53 F C -1.718 174.031 175.800 -0.086 0.000 1.362 53 F CA -1.810 56.121 58.000 -0.114 0.000 1.175 53 F CB 1.790 40.669 39.000 -0.202 0.000 1.561 53 F HN -0.172 nan 8.300 nan 0.000 0.593 54 P HA -0.191 nan 4.420 nan 0.000 0.219 54 P C 1.720 179.078 177.300 0.097 0.000 1.146 54 P CA 1.597 64.750 63.100 0.089 0.000 0.808 54 P CB 0.109 31.835 31.700 0.042 0.000 0.779 55 S N 0.855 116.635 115.700 0.132 0.000 2.387 55 S HA -0.212 4.257 4.470 -0.001 0.000 0.230 55 S C 2.213 176.832 174.600 0.032 0.000 1.035 55 S CA 1.459 59.737 58.200 0.131 0.000 1.014 55 S CB -1.578 61.788 63.200 0.277 0.000 0.836 55 S HN 0.193 nan 8.310 nan 0.000 0.466 56 A N 2.799 125.653 122.820 0.057 0.000 2.070 56 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 56 A C 2.172 179.935 177.584 0.298 0.000 1.159 56 A CA 1.476 53.449 52.037 -0.107 0.000 0.656 56 A CB -0.695 18.159 19.000 -0.242 0.000 0.800 56 A HN 0.833 nan 8.150 nan 0.000 0.453 57 K N 0.668 121.196 120.400 0.213 0.000 2.486 57 K HA -0.129 4.191 4.320 -0.001 0.000 0.194 57 K C 1.645 178.148 176.600 -0.163 0.000 1.033 57 K CA 0.981 57.268 56.287 -0.000 0.000 1.004 57 K CB -0.281 32.152 32.500 -0.112 0.000 0.798 57 K HN 0.725 nan 8.250 nan 0.000 0.495 58 Q N 0.084 119.731 119.800 -0.255 0.000 2.291 58 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 58 Q C 0.668 176.416 176.000 -0.420 0.000 0.976 58 Q CA 1.331 56.894 55.803 -0.399 0.000 0.875 58 Q CB -0.578 27.862 28.738 -0.496 0.000 0.927 58 Q HN 0.567 nan 8.270 nan 0.000 0.450 59 Y N -0.641 119.538 120.300 -0.201 0.000 2.490 59 Y HA 0.190 4.740 4.550 -0.001 0.000 0.281 59 Y C -0.056 175.468 175.900 -0.627 0.000 1.174 59 Y CA -0.332 57.547 58.100 -0.369 0.000 1.295 59 Y CB 0.475 38.666 38.460 -0.448 0.000 1.062 59 Y HN -0.010 nan 8.280 nan 0.000 0.522 60 F N -0.045 119.703 119.950 -0.336 0.000 2.366 60 F HA 0.201 4.728 4.527 -0.001 0.000 0.366 60 F C 1.379 176.847 175.800 -0.554 0.000 1.096 60 F CA -1.072 56.587 58.000 -0.569 0.000 1.060 60 F CB 1.108 39.270 39.000 -1.397 0.000 1.282 60 F HN -0.103 nan 8.300 nan 0.000 0.450 61 S N 1.122 116.720 115.700 -0.171 0.000 2.380 61 S HA -0.268 4.201 4.470 -0.001 0.000 0.229 61 S C 1.669 176.216 174.600 -0.088 0.000 1.043 61 S CA 1.358 59.491 58.200 -0.112 0.000 1.038 61 S CB -0.135 63.041 63.200 -0.041 0.000 0.872 61 S HN 0.587 nan 8.310 nan 0.000 0.456 62 Q N 0.681 120.450 119.800 -0.051 0.000 2.331 62 Q HA 0.212 4.551 4.340 -0.001 0.000 0.203 62 Q C 1.135 177.211 176.000 0.126 0.000 0.944 62 Q CA 0.759 56.603 55.803 0.069 0.000 0.892 62 Q CB -0.245 28.592 28.738 0.166 0.000 0.983 62 Q HN 0.984 nan 8.270 nan 0.000 0.482 63 F N -1.846 118.084 119.950 -0.034 0.000 2.837 63 F HA 0.379 4.906 4.527 -0.002 0.000 0.328 63 F C 1.149 176.851 175.800 -0.163 0.000 1.173 63 F CA -0.789 57.150 58.000 -0.102 0.000 1.160 63 F CB -0.122 38.772 39.000 -0.177 0.000 1.115 63 F HN -0.157 nan 8.300 nan 0.000 0.512 64 K N -0.080 120.109 120.400 -0.352 0.000 2.211 64 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 64 K C 0.428 176.775 176.600 -0.421 0.000 1.047 64 K CA 1.831 57.848 56.287 -0.450 0.000 0.935 64 K CB -0.633 31.533 32.500 -0.557 0.000 0.728 64 K HN 0.466 nan 8.250 nan 0.000 0.452 65 H N -0.296 118.763 119.070 -0.018 0.000 2.592 65 H HA 0.264 4.819 4.556 -0.002 0.000 0.279 65 H C -0.110 175.231 175.328 0.021 0.000 1.089 65 H CA -0.348 55.700 56.048 -0.000 0.000 1.150 65 H CB 0.114 29.873 29.762 -0.005 0.000 1.575 65 H HN 0.168 nan 8.280 nan 0.000 0.547 66 M N 1.009 120.681 119.600 0.120 0.000 2.211 66 M HA 0.038 4.518 4.480 -0.001 0.000 0.356 66 M C 0.627 176.965 176.300 0.063 0.000 1.216 66 M CA 0.511 55.867 55.300 0.093 0.000 1.134 66 M CB 1.063 33.722 32.600 0.099 0.000 1.564 66 M HN 0.085 nan 8.290 nan 0.000 0.463 67 E N 0.791 121.017 120.200 0.043 0.000 2.354 67 E HA 0.026 4.375 4.350 -0.001 0.000 0.203 67 E C -0.554 176.053 176.600 0.012 0.000 0.841 67 E CA -0.038 56.379 56.400 0.029 0.000 1.046 67 E CB 0.448 30.164 29.700 0.026 0.000 1.040 67 E HN 0.640 nan 8.360 nan 0.000 0.504 68 D N 2.134 122.538 120.400 0.007 0.000 2.451 68 D HA -0.048 4.591 4.640 -0.001 0.000 0.254 68 D C -1.527 174.763 176.300 -0.016 0.000 1.204 68 D CA -1.404 52.593 54.000 -0.005 0.000 0.896 68 D CB 1.088 41.885 40.800 -0.005 0.000 1.136 68 D HN -0.039 nan 8.370 nan 0.000 0.499 69 P HA -0.144 nan 4.420 nan 0.000 0.219 69 P C 1.668 178.945 177.300 -0.038 0.000 1.146 69 P CA 0.838 63.921 63.100 -0.028 0.000 0.808 69 P CB 0.263 31.950 31.700 -0.022 0.000 0.779 70 L N -0.562 120.643 121.223 -0.031 0.000 2.156 70 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 70 L C 2.751 179.599 176.870 -0.036 0.000 1.095 70 L CA 1.350 56.171 54.840 -0.032 0.000 0.770 70 L CB -0.881 41.164 42.059 -0.024 0.000 0.914 70 L HN -0.023 nan 8.230 nan 0.000 0.439 71 E N 0.184 120.363 120.200 -0.035 0.000 2.122 71 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 71 E C 2.314 178.872 176.600 -0.069 0.000 0.977 71 E CA 0.844 57.223 56.400 -0.036 0.000 0.820 71 E CB -0.009 29.681 29.700 -0.017 0.000 0.770 71 E HN 0.267 nan 8.360 nan 0.000 0.462 72 M N 0.308 119.849 119.600 -0.098 0.000 2.108 72 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 72 M C 2.287 178.466 176.300 -0.202 0.000 1.066 72 M CA 1.672 56.851 55.300 -0.202 0.000 1.107 72 M CB -0.178 32.313 32.600 -0.183 0.000 1.356 72 M HN 0.179 nan 8.290 nan 0.000 0.406 73 E N 0.301 120.428 120.200 -0.121 0.000 2.204 73 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 73 E C 1.570 178.122 176.600 -0.080 0.000 0.990 73 E CA 0.998 57.341 56.400 -0.094 0.000 0.821 73 E CB 0.170 29.831 29.700 -0.064 0.000 0.750 73 E HN 0.467 nan 8.360 nan 0.000 0.477 74 R N 0.207 120.665 120.500 -0.070 0.000 2.317 74 R HA 0.099 4.438 4.340 -0.001 0.000 0.208 74 R C 0.669 176.942 176.300 -0.045 0.000 0.914 74 R CA -0.016 56.056 56.100 -0.047 0.000 1.060 74 R CB 0.420 30.701 30.300 -0.031 0.000 1.015 74 R HN -0.107 nan 8.270 nan 0.000 0.498 75 S N 1.398 117.051 115.700 -0.080 0.000 2.474 75 S HA 0.171 4.640 4.470 -0.001 0.000 0.276 75 S C -1.752 172.834 174.600 -0.023 0.000 1.227 75 S CA -1.751 56.418 58.200 -0.053 0.000 1.050 75 S CB 1.092 64.227 63.200 -0.108 0.000 0.939 75 S HN -0.117 nan 8.310 nan 0.000 0.490 76 P HA -0.170 nan 4.420 nan 0.000 0.216 76 P C 1.480 178.839 177.300 0.098 0.000 1.153 76 P CA 1.066 64.197 63.100 0.052 0.000 0.858 76 P CB 0.063 31.799 31.700 0.059 0.000 0.789 77 Q N -0.804 119.091 119.800 0.159 0.000 2.124 77 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 77 Q C 1.915 178.089 176.000 0.290 0.000 0.977 77 Q CA 1.085 57.050 55.803 0.270 0.000 0.850 77 Q CB -0.596 28.361 28.738 0.366 0.000 0.901 77 Q HN 0.072 nan 8.270 nan 0.000 0.429 78 L N 1.157 122.426 121.223 0.077 0.000 2.017 78 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 78 L C 2.029 178.896 176.870 -0.005 0.000 1.073 78 L CA 1.870 56.589 54.840 -0.200 0.000 0.745 78 L CB -0.928 40.728 42.059 -0.671 0.000 0.894 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 R N -0.233 120.267 120.500 -0.001 0.000 2.115 79 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 79 R C 2.286 178.635 176.300 0.083 0.000 1.111 79 R CA 1.469 57.584 56.100 0.026 0.000 0.976 79 R CB -0.209 30.094 30.300 0.005 0.000 0.870 79 R HN 0.435 nan 8.270 nan 0.000 0.445 80 K N 0.026 120.499 120.400 0.122 0.000 2.057 80 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 80 K C 2.166 178.880 176.600 0.189 0.000 1.050 80 K CA 1.306 57.677 56.287 0.140 0.000 0.935 80 K CB -0.140 32.450 32.500 0.150 0.000 0.715 80 K HN 0.167 nan 8.250 nan 0.000 0.439 81 H N 0.407 119.585 119.070 0.181 0.000 2.387 81 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 81 H C 1.697 177.123 175.328 0.164 0.000 1.090 81 H CA 1.684 57.870 56.048 0.232 0.000 1.332 81 H CB -0.044 29.927 29.762 0.350 0.000 1.386 81 H HN 0.367 nan 8.280 nan 0.000 0.516 82 A N -0.202 122.795 122.820 0.296 0.000 1.902 82 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 82 A C 2.837 180.516 177.584 0.159 0.000 1.181 82 A CA 1.952 54.108 52.037 0.198 0.000 0.623 82 A CB -0.961 18.093 19.000 0.091 0.000 0.818 82 A HN 0.503 nan 8.150 nan 0.000 0.443 83 S N -0.854 114.919 115.700 0.121 0.000 2.368 83 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 83 S C 2.183 176.860 174.600 0.127 0.000 1.030 83 S CA 1.232 59.489 58.200 0.094 0.000 0.999 83 S CB -0.340 62.901 63.200 0.069 0.000 0.844 83 S HN 0.507 nan 8.310 nan 0.000 0.459 84 R N 0.601 121.170 120.500 0.115 0.000 2.115 84 R HA 0.095 4.434 4.340 -0.001 0.000 0.226 84 R C 2.312 178.683 176.300 0.118 0.000 1.100 84 R CA 1.031 57.183 56.100 0.086 0.000 0.980 84 R CB -1.296 29.004 30.300 0.000 0.000 0.875 84 R HN 0.428 nan 8.270 nan 0.000 0.445 85 V N 1.285 121.303 119.914 0.173 0.000 2.307 85 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 85 V C 2.534 178.778 176.094 0.250 0.000 1.045 85 V CA 1.423 63.857 62.300 0.224 0.000 1.024 85 V CB -0.395 31.605 31.823 0.295 0.000 0.651 85 V HN 0.174 nan 8.190 nan 0.000 0.449 86 M N 0.432 120.205 119.600 0.287 0.000 2.149 86 M HA -0.118 4.361 4.480 -0.001 0.000 0.261 86 M C 2.306 178.914 176.300 0.513 0.000 1.064 86 M CA 2.105 57.663 55.300 0.430 0.000 1.102 86 M CB -1.591 31.174 32.600 0.275 0.000 1.369 86 M HN 0.488 nan 8.290 nan 0.000 0.408 87 G N -0.172 108.837 108.800 0.347 0.000 2.402 87 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.216 87 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.216 87 G C 1.679 176.697 174.900 0.196 0.000 1.162 87 G CA 1.104 46.383 45.100 0.299 0.000 0.777 87 G HN 0.533 nan 8.290 nan 0.000 0.539 88 A N 0.761 123.670 122.820 0.149 0.000 1.855 88 A HA 0.110 4.429 4.320 -0.001 0.000 0.215 88 A C 2.419 180.010 177.584 0.012 0.000 1.191 88 A CA 1.234 53.315 52.037 0.072 0.000 0.613 88 A CB -0.504 18.536 19.000 0.067 0.000 0.829 88 A HN 0.322 nan 8.150 nan 0.000 0.442 89 L N -0.290 120.949 121.223 0.027 0.000 2.131 89 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 89 L C 2.489 179.136 176.870 -0.371 0.000 1.092 89 L CA 1.628 56.374 54.840 -0.156 0.000 0.759 89 L CB -0.722 41.285 42.059 -0.086 0.000 0.903 89 L HN 0.564 nan 8.230 nan 0.000 0.435 90 N N -0.052 118.627 118.700 -0.033 0.000 2.084 90 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 90 N C 1.684 177.098 175.510 -0.160 0.000 1.030 90 N CA 2.088 55.115 53.050 -0.038 0.000 0.849 90 N CB -0.070 38.544 38.487 0.213 0.000 1.012 90 N HN 0.134 nan 8.380 nan 0.000 0.423 91 T N -0.279 114.226 114.554 -0.080 0.000 2.684 91 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 91 T C 1.963 176.573 174.700 -0.151 0.000 1.036 91 T CA 1.556 63.604 62.100 -0.086 0.000 1.148 91 T CB -0.567 68.275 68.868 -0.043 0.000 0.863 91 T HN 0.041 nan 8.240 nan 0.000 0.436 92 V N 1.110 120.903 119.914 -0.202 0.000 2.261 92 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 92 V C 2.711 178.623 176.094 -0.303 0.000 1.047 92 V CA 1.377 63.532 62.300 -0.242 0.000 1.015 92 V CB -0.821 30.850 31.823 -0.254 0.000 0.642 92 V HN 0.307 nan 8.190 nan 0.000 0.446 93 V N -0.152 119.487 119.914 -0.458 0.000 2.295 93 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 93 V C 2.604 178.512 176.094 -0.309 0.000 1.049 93 V CA 1.890 63.880 62.300 -0.516 0.000 1.024 93 V CB -0.675 30.576 31.823 -0.954 0.000 0.648 93 V HN 0.534 nan 8.190 nan 0.000 0.447 94 E N 0.449 120.500 120.200 -0.248 0.000 2.204 94 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 94 E C 1.184 177.776 176.600 -0.013 0.000 0.989 94 E CA 0.992 57.327 56.400 -0.108 0.000 0.824 94 E CB -0.434 29.220 29.700 -0.078 0.000 0.756 94 E HN 0.712 nan 8.360 nan 0.000 0.477 95 N N 0.005 118.682 118.700 -0.038 0.000 2.389 95 N HA 0.175 4.914 4.740 -0.001 0.000 0.260 95 N C 0.869 176.333 175.510 -0.076 0.000 1.191 95 N CA -0.108 52.947 53.050 0.009 0.000 0.885 95 N CB 0.385 38.821 38.487 -0.084 0.000 1.162 95 N HN -0.024 nan 8.380 nan 0.000 0.512 96 L N 0.739 121.935 121.223 -0.045 0.000 2.353 96 L HA -0.157 4.182 4.340 -0.001 0.000 0.220 96 L C 2.206 179.040 176.870 -0.060 0.000 1.133 96 L CA 0.878 55.656 54.840 -0.103 0.000 0.798 96 L CB -0.423 41.554 42.059 -0.137 0.000 0.922 96 L HN 0.588 nan 8.230 nan 0.000 0.445 97 H N -1.929 117.078 119.070 -0.105 0.000 2.548 97 H HA 0.007 4.562 4.556 -0.001 0.000 0.268 97 H C -0.008 175.279 175.328 -0.068 0.000 0.975 97 H CA 0.312 56.312 56.048 -0.080 0.000 1.195 97 H CB -0.173 29.548 29.762 -0.068 0.000 1.397 97 H HN 0.185 nan 8.280 nan 0.000 0.572 98 D N 1.468 121.515 120.400 -0.588 0.000 2.432 98 D HA 0.220 4.859 4.640 -0.001 0.000 0.265 98 D C -2.013 174.134 176.300 -0.254 0.000 1.160 98 D CA -2.516 51.200 54.000 -0.474 0.000 0.911 98 D CB 1.526 41.950 40.800 -0.627 0.000 1.052 98 D HN -0.026 nan 8.370 nan 0.000 0.508 99 P HA -0.063 nan 4.420 nan 0.000 0.221 99 P C 0.764 178.014 177.300 -0.082 0.000 1.145 99 P CA 0.720 63.754 63.100 -0.111 0.000 0.795 99 P CB 0.478 32.139 31.700 -0.066 0.000 0.775 100 D N -0.989 119.360 120.400 -0.086 0.000 2.194 100 D HA -0.080 4.559 4.640 -0.001 0.000 0.204 100 D C 1.845 178.105 176.300 -0.066 0.000 0.964 100 D CA 0.953 54.918 54.000 -0.058 0.000 0.846 100 D CB 0.015 40.783 40.800 -0.053 0.000 0.962 100 D HN 0.070 nan 8.370 nan 0.000 0.490 101 K N 0.861 121.202 120.400 -0.099 0.000 2.217 101 K HA -0.073 4.246 4.320 -0.001 0.000 0.202 101 K C 1.948 178.489 176.600 -0.098 0.000 1.051 101 K CA 0.392 56.623 56.287 -0.092 0.000 0.952 101 K CB -0.099 32.337 32.500 -0.106 0.000 0.736 101 K HN 0.056 nan 8.250 nan 0.000 0.453 102 V N -1.195 118.642 119.914 -0.128 0.000 2.379 102 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 102 V C 1.742 177.761 176.094 -0.124 0.000 1.044 102 V CA 2.161 64.364 62.300 -0.162 0.000 1.036 102 V CB -0.474 31.206 31.823 -0.237 0.000 0.664 102 V HN 0.237 nan 8.190 nan 0.000 0.453 103 S N 1.459 117.137 115.700 -0.036 0.000 2.370 103 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 103 S C 2.205 176.836 174.600 0.051 0.000 1.033 103 S CA 2.026 60.302 58.200 0.126 0.000 1.011 103 S CB -0.518 62.758 63.200 0.128 0.000 0.852 103 S HN 1.006 nan 8.310 nan 0.000 0.457 104 S N 1.113 116.812 115.700 -0.002 0.000 2.387 104 S HA -0.014 4.456 4.470 -0.001 0.000 0.226 104 S C 1.888 176.478 174.600 -0.018 0.000 1.026 104 S CA 0.979 59.172 58.200 -0.011 0.000 0.972 104 S CB -0.686 62.502 63.200 -0.019 0.000 0.814 104 S HN 0.269 nan 8.310 nan 0.000 0.477 105 V N 2.158 122.051 119.914 -0.034 0.000 2.343 105 V HA -0.071 4.048 4.120 -0.001 0.000 0.247 105 V C 2.519 178.589 176.094 -0.039 0.000 1.051 105 V CA 1.724 64.002 62.300 -0.036 0.000 1.036 105 V CB -0.765 31.024 31.823 -0.056 0.000 0.654 105 V HN 0.483 nan 8.190 nan 0.000 0.451 106 L N -0.427 120.766 121.223 -0.050 0.000 2.313 106 L HA 0.000 4.340 4.340 -0.001 0.000 0.214 106 L C 2.520 179.361 176.870 -0.050 0.000 1.119 106 L CA 0.996 55.800 54.840 -0.061 0.000 0.809 106 L CB -0.544 41.475 42.059 -0.067 0.000 0.933 106 L HN 0.359 nan 8.230 nan 0.000 0.449 107 A N -0.343 122.465 122.820 -0.021 0.000 1.903 107 A HA -0.086 4.233 4.320 -0.001 0.000 0.213 107 A C 2.055 179.621 177.584 -0.031 0.000 1.185 107 A CA 0.669 52.688 52.037 -0.029 0.000 0.628 107 A CB -0.319 18.671 19.000 -0.018 0.000 0.830 107 A HN 0.195 nan 8.150 nan 0.000 0.446 108 L N -0.114 121.100 121.223 -0.015 0.000 2.042 108 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 108 L C 2.581 179.466 176.870 0.025 0.000 1.076 108 L CA 1.497 56.342 54.840 0.007 0.000 0.749 108 L CB -0.883 41.185 42.059 0.015 0.000 0.893 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 V N -0.721 119.189 119.914 -0.007 0.000 2.283 109 V HA -0.152 3.967 4.120 -0.001 0.000 0.243 109 V C 2.544 178.604 176.094 -0.058 0.000 1.039 109 V CA 1.698 63.981 62.300 -0.027 0.000 1.016 109 V CB -1.313 30.452 31.823 -0.097 0.000 0.650 109 V HN 0.541 nan 8.190 nan 0.000 0.449 110 G N -0.074 108.645 108.800 -0.134 0.000 2.491 110 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 110 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 110 G C 1.643 176.442 174.900 -0.170 0.000 1.180 110 G CA 1.084 46.097 45.100 -0.145 0.000 0.774 110 G HN 0.461 nan 8.290 nan 0.000 0.562 111 K N 0.624 120.956 120.400 -0.114 0.000 2.032 111 K HA -0.043 4.276 4.320 -0.001 0.000 0.209 111 K C 2.985 179.572 176.600 -0.022 0.000 1.048 111 K CA 1.087 57.309 56.287 -0.109 0.000 0.927 111 K CB -0.317 32.153 32.500 -0.049 0.000 0.712 111 K HN 0.282 nan 8.250 nan 0.000 0.441 112 A N 1.282 124.165 122.820 0.104 0.000 1.908 112 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 112 A C 1.788 179.606 177.584 0.390 0.000 1.181 112 A CA 1.736 53.920 52.037 0.245 0.000 0.627 112 A CB -0.749 18.454 19.000 0.337 0.000 0.818 112 A HN 0.293 nan 8.150 nan 0.000 0.445 113 H N -0.540 118.609 119.070 0.132 0.000 2.428 113 H HA 0.187 4.742 4.556 -0.001 0.000 0.296 113 H C 2.397 177.749 175.328 0.039 0.000 1.062 113 H CA 1.102 57.240 56.048 0.151 0.000 1.350 113 H CB -0.312 29.640 29.762 0.316 0.000 1.403 113 H HN 0.509 nan 8.280 nan 0.000 0.533 114 A N 0.213 122.892 122.820 -0.235 0.000 1.873 114 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 114 A C 2.240 179.871 177.584 0.078 0.000 1.186 114 A CA 1.286 53.075 52.037 -0.413 0.000 0.616 114 A CB -0.483 17.978 19.000 -0.898 0.000 0.823 114 A HN 0.311 nan 8.150 nan 0.000 0.442 115 L N -1.655 119.587 121.223 0.033 0.000 2.262 115 L HA 0.048 4.387 4.340 -0.001 0.000 0.197 115 L C 2.542 179.425 176.870 0.021 0.000 1.073 115 L CA 0.746 55.618 54.840 0.053 0.000 0.800 115 L CB -0.426 41.642 42.059 0.014 0.000 0.987 115 L HN 0.229 nan 8.230 nan 0.000 0.470 116 K N -0.360 120.024 120.400 -0.026 0.000 2.026 116 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 116 K C 1.821 178.236 176.600 -0.307 0.000 1.048 116 K CA 1.281 57.426 56.287 -0.237 0.000 0.929 116 K CB -0.012 32.205 32.500 -0.472 0.000 0.713 116 K HN 0.487 nan 8.250 nan 0.000 0.439 117 H N -0.446 118.585 119.070 -0.065 0.000 2.740 117 H HA 0.190 4.746 4.556 -0.001 0.000 0.265 117 H C -0.135 175.179 175.328 -0.024 0.000 0.978 117 H CA -0.033 55.945 56.048 -0.117 0.000 1.198 117 H CB 0.722 30.294 29.762 -0.317 0.000 1.467 117 H HN 0.039 nan 8.280 nan 0.000 0.511 118 K N 1.284 121.811 120.400 0.212 0.000 3.148 118 K HA -0.121 4.198 4.320 -0.001 0.000 0.267 118 K C -0.635 176.189 176.600 0.373 0.000 0.996 118 K CA 0.146 56.673 56.287 0.399 0.000 0.737 118 K CB -1.566 31.151 32.500 0.362 0.000 1.308 118 K HN 0.039 nan 8.250 nan 0.000 0.470 119 V N 1.965 121.912 119.914 0.055 0.000 2.432 119 V HA 0.052 4.171 4.120 -0.001 0.000 0.275 119 V C 0.985 177.112 176.094 0.056 0.000 1.043 119 V CA -0.431 61.690 62.300 -0.299 0.000 0.925 119 V CB 1.365 32.927 31.823 -0.435 0.000 0.985 119 V HN 0.173 nan 8.190 nan 0.000 0.466 120 E N 7.556 127.956 120.200 0.334 0.000 2.415 120 E HA 0.040 4.389 4.350 -0.001 0.000 0.263 120 E C -1.561 175.061 176.600 0.036 0.000 0.995 120 E CA -1.327 55.226 56.400 0.255 0.000 0.915 120 E CB 0.624 30.626 29.700 0.503 0.000 0.951 120 E HN 0.442 nan 8.360 nan 0.000 0.449 121 P HA -0.146 nan 4.420 nan 0.000 0.220 121 P C 1.486 178.826 177.300 0.066 0.000 1.148 121 P CA 0.575 63.372 63.100 -0.505 0.000 0.803 121 P CB 0.166 31.278 31.700 -0.981 0.000 0.782 122 V N -1.068 118.868 119.914 0.036 0.000 2.490 122 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 122 V C 2.101 178.176 176.094 -0.032 0.000 1.061 122 V CA 1.624 63.942 62.300 0.030 0.000 1.064 122 V CB -1.382 30.382 31.823 -0.098 0.000 0.670 122 V HN -0.042 nan 8.190 nan 0.000 0.461 123 Y N -0.920 119.438 120.300 0.096 0.000 2.384 123 Y HA -0.180 4.370 4.550 -0.002 0.000 0.289 123 Y C 2.052 177.918 175.900 -0.057 0.000 1.152 123 Y CA 1.888 60.037 58.100 0.081 0.000 1.258 123 Y CB -0.661 37.901 38.460 0.170 0.000 0.979 123 Y HN 0.309 nan 8.280 nan 0.000 0.549 124 F N 0.263 120.289 119.950 0.128 0.000 2.102 124 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 124 F C 2.459 178.207 175.800 -0.088 0.000 1.105 124 F CA 1.845 59.876 58.000 0.052 0.000 1.239 124 F CB -0.552 38.540 39.000 0.154 0.000 0.991 124 F HN -0.107 nan 8.300 nan 0.000 0.474 125 K N 0.827 121.190 120.400 -0.062 0.000 2.044 125 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 125 K C 1.936 178.382 176.600 -0.258 0.000 1.049 125 K CA 1.921 57.945 56.287 -0.438 0.000 0.927 125 K CB -0.433 31.688 32.500 -0.631 0.000 0.713 125 K HN 0.258 nan 8.250 nan 0.000 0.443 126 I N 0.507 120.946 120.570 -0.218 0.000 2.252 126 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 126 I C 2.237 178.221 176.117 -0.221 0.000 1.102 126 I CA 0.474 61.609 61.300 -0.275 0.000 1.385 126 I CB -0.231 37.531 38.000 -0.398 0.000 1.064 126 I HN 0.241 nan 8.210 nan 0.000 0.414 127 L N 0.273 121.293 121.223 -0.337 0.000 2.056 127 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 127 L C 2.523 179.199 176.870 -0.323 0.000 1.078 127 L CA 1.814 56.228 54.840 -0.710 0.000 0.749 127 L CB -0.652 40.829 42.059 -0.963 0.000 0.901 127 L HN 0.024 nan 8.230 nan 0.000 0.433 128 S N -0.090 115.501 115.700 -0.180 0.000 2.370 128 S HA -0.122 4.347 4.470 -0.001 0.000 0.226 128 S C 1.887 176.462 174.600 -0.042 0.000 1.033 128 S CA 1.119 59.282 58.200 -0.063 0.000 1.011 128 S CB -0.934 62.247 63.200 -0.031 0.000 0.852 128 S HN 0.719 nan 8.310 nan 0.000 0.457 129 G N 1.013 109.770 108.800 -0.071 0.000 2.422 129 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 129 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 129 G C 1.440 176.344 174.900 0.006 0.000 1.146 129 G CA 0.975 46.059 45.100 -0.027 0.000 0.769 129 G HN 0.431 nan 8.290 nan 0.000 0.547 130 V N 1.053 120.971 119.914 0.006 0.000 2.358 130 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 130 V C 2.776 178.864 176.094 -0.011 0.000 1.047 130 V CA 1.437 63.761 62.300 0.040 0.000 1.035 130 V CB -0.367 31.504 31.823 0.081 0.000 0.658 130 V HN 0.391 nan 8.190 nan 0.000 0.452 131 I N -0.671 119.881 120.570 -0.031 0.000 2.127 131 I HA -0.262 3.907 4.170 -0.001 0.000 0.241 131 I C 2.427 178.522 176.117 -0.037 0.000 1.075 131 I CA 1.301 62.599 61.300 -0.004 0.000 1.334 131 I CB -0.402 37.636 38.000 0.063 0.000 1.040 131 I HN 0.256 nan 8.210 nan 0.000 0.405 132 L N 0.637 121.849 121.223 -0.018 0.000 2.079 132 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 132 L C 2.509 179.310 176.870 -0.115 0.000 1.081 132 L CA 1.932 56.740 54.840 -0.054 0.000 0.752 132 L CB -1.264 40.818 42.059 0.039 0.000 0.896 132 L HN 0.301 nan 8.230 nan 0.000 0.433 133 E N -0.721 119.437 120.200 -0.070 0.000 2.106 133 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 133 E C 2.143 178.661 176.600 -0.136 0.000 0.984 133 E CA 1.100 57.448 56.400 -0.087 0.000 0.806 133 E CB -0.079 29.604 29.700 -0.029 0.000 0.750 133 E HN 0.264 nan 8.360 nan 0.000 0.458 134 V N -0.294 119.550 119.914 -0.116 0.000 2.379 134 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 134 V C 2.397 178.384 176.094 -0.177 0.000 1.044 134 V CA 1.354 63.579 62.300 -0.125 0.000 1.036 134 V CB -0.311 31.465 31.823 -0.079 0.000 0.664 134 V HN 0.153 nan 8.190 nan 0.000 0.453 135 V N 0.519 120.303 119.914 -0.217 0.000 2.407 135 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 135 V C 2.715 178.540 176.094 -0.448 0.000 1.055 135 V CA 2.037 64.180 62.300 -0.262 0.000 1.049 135 V CB -1.062 30.406 31.823 -0.592 0.000 0.662 135 V HN 0.558 nan 8.190 nan 0.000 0.455 136 A N -0.508 121.908 122.820 -0.672 0.000 1.902 136 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 136 A C 2.174 179.453 177.584 -0.508 0.000 1.181 136 A CA 1.884 53.339 52.037 -0.970 0.000 0.623 136 A CB -0.440 18.160 19.000 -0.667 0.000 0.818 136 A HN 0.618 nan 8.150 nan 0.000 0.443 137 E N -0.470 119.539 120.200 -0.319 0.000 2.051 137 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 137 E C 2.037 178.483 176.600 -0.257 0.000 0.991 137 E CA 1.198 57.462 56.400 -0.228 0.000 0.799 137 E CB -0.102 29.494 29.700 -0.172 0.000 0.748 137 E HN 0.506 nan 8.360 nan 0.000 0.449 138 E N -0.130 119.881 120.200 -0.316 0.000 2.106 138 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 138 E C 0.778 176.935 176.600 -0.738 0.000 0.984 138 E CA 0.922 57.015 56.400 -0.512 0.000 0.806 138 E CB 0.039 29.389 29.700 -0.583 0.000 0.750 138 E HN 0.263 nan 8.360 nan 0.000 0.458 139 F N -0.279 119.543 119.950 -0.213 0.000 2.923 139 F HA 0.382 4.908 4.527 -0.001 0.000 0.314 139 F C 1.451 177.189 175.800 -0.104 0.000 1.196 139 F CA -0.297 57.637 58.000 -0.111 0.000 1.320 139 F CB 0.143 39.132 39.000 -0.018 0.000 0.953 139 F HN -0.115 nan 8.300 nan 0.000 0.505 140 A N -0.485 122.299 122.820 -0.060 0.000 1.978 140 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 140 A C 2.164 179.794 177.584 0.076 0.000 1.170 140 A CA 2.043 54.063 52.037 -0.028 0.000 0.636 140 A CB -0.501 18.458 19.000 -0.068 0.000 0.810 140 A HN 0.316 nan 8.150 nan 0.000 0.448 141 S N -1.001 114.745 115.700 0.078 0.000 2.605 141 S HA 0.097 4.567 4.470 -0.001 0.000 0.217 141 S C 0.340 175.024 174.600 0.140 0.000 0.958 141 S CA 0.366 58.620 58.200 0.090 0.000 0.919 141 S CB 0.051 63.282 63.200 0.051 0.000 0.780 141 S HN 0.559 nan 8.310 nan 0.000 0.507 142 D N 0.002 120.535 120.400 0.221 0.000 2.940 142 D HA 0.218 4.857 4.640 -0.001 0.000 0.366 142 D C -1.045 175.457 176.300 0.337 0.000 1.446 142 D CA -0.339 53.808 54.000 0.246 0.000 0.780 142 D CB -0.207 40.759 40.800 0.275 0.000 1.206 142 D HN 0.239 nan 8.370 nan 0.000 0.454 143 F N 2.079 122.079 119.950 0.083 0.000 2.627 143 F HA 0.352 4.878 4.527 -0.001 0.000 0.329 143 F C -2.081 173.751 175.800 0.054 0.000 1.378 143 F CA -1.647 56.393 58.000 0.065 0.000 1.134 143 F CB 1.011 40.040 39.000 0.048 0.000 1.229 143 F HN -0.095 nan 8.300 nan 0.000 0.537 144 P HA 0.142 nan 4.420 nan 0.000 0.272 144 P C -2.341 174.887 177.300 -0.119 0.000 1.240 144 P CA -1.060 62.020 63.100 -0.034 0.000 0.791 144 P CB 0.620 32.313 31.700 -0.011 0.000 0.978 145 P HA -0.227 nan 4.420 nan 0.000 0.216 145 P C 1.601 178.842 177.300 -0.098 0.000 1.157 145 P CA 1.635 64.690 63.100 -0.076 0.000 0.880 145 P CB -0.148 31.532 31.700 -0.033 0.000 0.791 146 E N -0.745 119.409 120.200 -0.076 0.000 2.097 146 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 146 E C 1.561 178.105 176.600 -0.094 0.000 1.000 146 E CA 2.037 58.396 56.400 -0.068 0.000 0.804 146 E CB -0.522 29.150 29.700 -0.047 0.000 0.740 146 E HN 0.181 nan 8.360 nan 0.000 0.454 147 T N 0.949 115.418 114.554 -0.141 0.000 2.857 147 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 147 T C 1.904 176.454 174.700 -0.250 0.000 1.048 147 T CA 1.279 63.285 62.100 -0.157 0.000 1.139 147 T CB -0.171 68.587 68.868 -0.183 0.000 0.874 147 T HN 0.263 nan 8.240 nan 0.000 0.455 148 Q N 0.657 120.151 119.800 -0.510 0.000 2.112 148 Q HA -0.094 4.245 4.340 -0.001 0.000 0.206 148 Q C 2.601 178.570 176.000 -0.052 0.000 0.987 148 Q CA 1.384 56.960 55.803 -0.379 0.000 0.858 148 Q CB -0.142 28.440 28.738 -0.260 0.000 0.905 148 Q HN 0.435 nan 8.270 nan 0.000 0.420 149 R N -0.043 120.423 120.500 -0.057 0.000 2.066 149 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 149 R C 2.353 178.650 176.300 -0.006 0.000 1.131 149 R CA 1.071 57.160 56.100 -0.017 0.000 0.955 149 R CB -0.422 29.859 30.300 -0.032 0.000 0.851 149 R HN 0.227 nan 8.270 nan 0.000 0.432 150 A N 0.500 123.300 122.820 -0.033 0.000 1.892 150 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 150 A C 1.805 179.309 177.584 -0.133 0.000 1.188 150 A CA 1.403 53.379 52.037 -0.103 0.000 0.631 150 A CB -0.929 17.981 19.000 -0.151 0.000 0.822 150 A HN 0.457 nan 8.150 nan 0.000 0.447 151 W N -0.541 120.729 121.300 -0.050 0.000 2.388 151 W HA 0.032 4.692 4.660 -0.001 0.000 0.294 151 W C 2.798 179.323 176.519 0.009 0.000 1.212 151 W CA 1.399 58.749 57.345 0.008 0.000 1.271 151 W CB -0.219 29.297 29.460 0.093 0.000 1.126 151 W HN 0.395 nan 8.180 nan 0.000 0.535 152 A N 0.525 123.474 122.820 0.216 0.000 1.902 152 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 152 A C 1.944 179.566 177.584 0.062 0.000 1.181 152 A CA 1.750 53.864 52.037 0.129 0.000 0.623 152 A CB -0.574 18.477 19.000 0.086 0.000 0.818 152 A HN 0.265 nan 8.150 nan 0.000 0.443 153 K N -0.841 119.569 120.400 0.018 0.000 2.097 153 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 153 K C 1.905 178.479 176.600 -0.043 0.000 1.050 153 K CA 1.210 57.486 56.287 -0.018 0.000 0.938 153 K CB -0.421 32.051 32.500 -0.046 0.000 0.718 153 K HN 0.410 nan 8.250 nan 0.000 0.442 154 L N 1.968 123.143 121.223 -0.080 0.000 2.017 154 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 154 L C 2.441 179.284 176.870 -0.045 0.000 1.073 154 L CA 1.645 56.407 54.840 -0.131 0.000 0.745 154 L CB -0.509 41.387 42.059 -0.272 0.000 0.894 154 L HN 0.054 nan 8.230 nan 0.000 0.432 155 R N -0.122 120.402 120.500 0.040 0.000 2.083 155 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 155 R C 2.088 178.424 176.300 0.059 0.000 1.137 155 R CA 1.643 57.787 56.100 0.073 0.000 0.951 155 R CB -1.038 29.326 30.300 0.107 0.000 0.851 155 R HN 0.562 nan 8.270 nan 0.000 0.434 156 G N 1.316 110.146 108.800 0.050 0.000 2.422 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 156 G C 1.604 176.553 174.900 0.081 0.000 1.140 156 G CA 0.561 45.704 45.100 0.072 0.000 0.775 156 G HN 0.402 nan 8.290 nan 0.000 0.545 157 L N -0.222 121.018 121.223 0.027 0.000 2.072 157 L HA 0.120 4.459 4.340 -0.001 0.000 0.205 157 L C 2.663 179.525 176.870 -0.012 0.000 1.079 157 L CA 0.977 55.819 54.840 0.003 0.000 0.752 157 L CB -0.214 41.789 42.059 -0.093 0.000 0.906 157 L HN 0.174 nan 8.230 nan 0.000 0.436 158 I N -0.683 119.871 120.570 -0.027 0.000 2.163 158 I HA -0.359 3.811 4.170 -0.001 0.000 0.243 158 I C 2.396 178.539 176.117 0.042 0.000 1.085 158 I CA 1.701 62.989 61.300 -0.020 0.000 1.347 158 I CB -0.341 37.667 38.000 0.014 0.000 1.044 158 I HN 0.340 nan 8.210 nan 0.000 0.408 159 Y N 0.941 121.211 120.300 -0.051 0.000 2.242 159 Y HA -0.214 4.336 4.550 -0.001 0.000 0.291 159 Y C 2.800 178.659 175.900 -0.068 0.000 1.137 159 Y CA 1.327 59.384 58.100 -0.073 0.000 1.181 159 Y CB -0.325 38.111 38.460 -0.040 0.000 0.989 159 Y HN 0.063 nan 8.280 nan 0.000 0.527 160 S N -0.708 115.008 115.700 0.026 0.000 2.351 160 S HA -0.233 4.236 4.470 -0.001 0.000 0.220 160 S C 1.884 176.437 174.600 -0.078 0.000 1.035 160 S CA 1.605 59.784 58.200 -0.035 0.000 1.031 160 S CB -0.570 62.672 63.200 0.070 0.000 0.928 160 S HN 0.613 nan 8.310 nan 0.000 0.433 161 H N -0.270 118.714 119.070 -0.142 0.000 2.387 161 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 161 H C 2.156 177.369 175.328 -0.191 0.000 1.090 161 H CA 1.430 57.393 56.048 -0.142 0.000 1.332 161 H CB -0.092 29.598 29.762 -0.120 0.000 1.386 161 H HN 0.216 nan 8.280 nan 0.000 0.516 162 V N 0.291 120.108 119.914 -0.162 0.000 2.453 162 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 162 V C 2.407 178.321 176.094 -0.300 0.000 1.048 162 V CA 1.689 63.794 62.300 -0.325 0.000 1.049 162 V CB -0.404 31.018 31.823 -0.668 0.000 0.672 162 V HN 0.432 nan 8.190 nan 0.000 0.457 163 T N 0.429 114.724 114.554 -0.432 0.000 2.708 163 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 163 T C 2.081 176.678 174.700 -0.170 0.000 1.037 163 T CA 1.683 63.540 62.100 -0.405 0.000 1.146 163 T CB -0.385 68.161 68.868 -0.537 0.000 0.865 163 T HN 0.553 nan 8.240 nan 0.000 0.435 164 A N 1.352 124.075 122.820 -0.162 0.000 1.908 164 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 164 A C 2.602 180.146 177.584 -0.067 0.000 1.181 164 A CA 2.012 53.978 52.037 -0.119 0.000 0.627 164 A CB -1.068 17.826 19.000 -0.176 0.000 0.818 164 A HN 0.522 nan 8.150 nan 0.000 0.445 165 A N -1.669 121.114 122.820 -0.063 0.000 1.898 165 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 165 A C 2.082 179.653 177.584 -0.022 0.000 1.181 165 A CA 1.453 53.460 52.037 -0.049 0.000 0.620 165 A CB -0.797 18.159 19.000 -0.074 0.000 0.819 165 A HN 0.601 nan 8.150 nan 0.000 0.442 166 Y N 0.362 120.585 120.300 -0.128 0.000 2.165 166 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 166 Y C 2.549 178.480 175.900 0.052 0.000 1.155 166 Y CA 1.953 60.014 58.100 -0.066 0.000 1.164 166 Y CB -0.001 38.322 38.460 -0.229 0.000 0.978 166 Y HN 0.222 nan 8.280 nan 0.000 0.513 167 K N -0.003 120.484 120.400 0.144 0.000 2.057 167 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 167 K C 1.979 178.618 176.600 0.065 0.000 1.050 167 K CA 1.498 57.848 56.287 0.106 0.000 0.935 167 K CB -0.268 32.260 32.500 0.046 0.000 0.715 167 K HN 0.388 nan 8.250 nan 0.000 0.439 168 E N 0.780 120.996 120.200 0.026 0.000 2.209 168 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 168 E C 1.551 178.158 176.600 0.013 0.000 0.993 168 E CA 0.753 57.156 56.400 0.004 0.000 0.819 168 E CB 0.250 29.938 29.700 -0.021 0.000 0.745 168 E HN -0.015 nan 8.360 nan 0.000 0.477 169 V N -0.851 119.078 119.914 0.025 0.000 3.650 169 V HA 0.176 4.295 4.120 -0.001 0.000 0.271 169 V C 1.023 177.154 176.094 0.061 0.000 1.281 169 V CA 0.928 63.243 62.300 0.025 0.000 1.120 169 V CB 0.832 32.648 31.823 -0.012 0.000 0.856 169 V HN 0.543 nan 8.190 nan 0.000 0.443 170 G N -1.525 107.333 108.800 0.096 0.000 2.135 170 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.183 170 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.183 170 G C 0.079 175.066 174.900 0.146 0.000 1.004 170 G CA -0.047 45.108 45.100 0.092 0.000 0.677 170 G HN 0.355 nan 8.290 nan 0.000 0.512 171 W N 0.000 121.334 121.300 0.057 0.000 2.388 171 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 171 W CA 0.000 57.414 57.345 0.115 0.000 1.226 171 W CB 0.000 29.616 29.460 0.259 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535