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_B 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 0.000 176.554 176.600 -0.077 0.000 1.382 18 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 18 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 19 L N 2.953 124.120 121.223 -0.092 0.000 2.331 19 L HA 0.195 4.542 4.340 0.011 0.000 0.278 19 L C 0.923 177.749 176.870 -0.074 0.000 1.106 19 L CA 0.183 54.965 54.840 -0.096 0.000 0.824 19 L CB 1.210 43.191 42.059 -0.131 0.000 1.142 19 L HN 0.044 nan 8.230 nan 0.000 0.443 20 S N 1.553 117.213 115.700 -0.067 0.000 2.596 20 S HA 0.052 4.528 4.470 0.011 0.000 0.260 20 S C 1.114 175.681 174.600 -0.054 0.000 1.336 20 S CA -0.010 58.158 58.200 -0.052 0.000 0.993 20 S CB 0.514 63.686 63.200 -0.047 0.000 0.923 20 S HN 0.756 nan 8.310 nan 0.000 0.567 21 E N 0.937 121.111 120.200 -0.042 0.000 2.085 21 E HA -0.167 4.189 4.350 0.011 0.000 0.194 21 E C 2.125 178.696 176.600 -0.049 0.000 0.994 21 E CA 1.268 57.643 56.400 -0.042 0.000 0.801 21 E CB -0.654 29.026 29.700 -0.033 0.000 0.743 21 E HN 0.826 nan 8.360 nan 0.000 0.453 22 A N 0.748 123.540 122.820 -0.047 0.000 1.969 22 A HA -0.197 4.130 4.320 0.011 0.000 0.218 22 A C 1.862 179.408 177.584 -0.063 0.000 1.169 22 A CA 1.559 53.567 52.037 -0.047 0.000 0.635 22 A CB -0.375 18.602 19.000 -0.040 0.000 0.810 22 A HN 0.332 nan 8.150 nan 0.000 0.445 23 E N -0.896 119.257 120.200 -0.078 0.000 2.112 23 E HA -0.086 4.270 4.350 0.011 0.000 0.190 23 E C 2.283 178.796 176.600 -0.144 0.000 0.979 23 E CA 0.340 56.675 56.400 -0.109 0.000 0.814 23 E CB -0.137 29.497 29.700 -0.111 0.000 0.762 23 E HN 0.476 nan 8.360 nan 0.000 0.460 24 R N 1.447 121.875 120.500 -0.121 0.000 2.080 24 R HA -0.154 4.192 4.340 0.011 0.000 0.236 24 R C 2.055 178.286 176.300 -0.114 0.000 1.137 24 R CA 1.521 57.546 56.100 -0.126 0.000 0.943 24 R CB 0.025 30.276 30.300 -0.080 0.000 0.846 24 R HN 0.030 nan 8.270 nan 0.000 0.431 25 K N -0.475 119.878 120.400 -0.079 0.000 2.097 25 K HA -0.055 4.272 4.320 0.011 0.000 0.205 25 K C 2.094 178.668 176.600 -0.043 0.000 1.050 25 K CA 1.098 57.354 56.287 -0.052 0.000 0.938 25 K CB -0.095 32.383 32.500 -0.038 0.000 0.718 25 K HN 0.169 nan 8.250 nan 0.000 0.442 26 A N 1.145 123.929 122.820 -0.059 0.000 1.865 26 A HA -0.157 4.170 4.320 0.011 0.000 0.217 26 A C 2.380 179.940 177.584 -0.040 0.000 1.191 26 A CA 1.616 53.627 52.037 -0.042 0.000 0.623 26 A CB -0.810 18.155 19.000 -0.057 0.000 0.826 26 A HN 0.072 nan 8.150 nan 0.000 0.444 27 V N -0.167 119.644 119.914 -0.171 0.000 2.295 27 V HA -0.321 3.806 4.120 0.011 0.000 0.246 27 V C 2.674 178.727 176.094 -0.069 0.000 1.049 27 V CA 2.350 64.455 62.300 -0.325 0.000 1.024 27 V CB -0.861 30.573 31.823 -0.649 0.000 0.648 27 V HN 0.653 nan 8.190 nan 0.000 0.447 28 Q N -0.618 119.153 119.800 -0.048 0.000 2.170 28 Q HA -0.140 4.207 4.340 0.011 0.000 0.203 28 Q C 2.352 178.441 176.000 0.149 0.000 0.976 28 Q CA 1.609 57.448 55.803 0.061 0.000 0.858 28 Q CB -0.329 28.414 28.738 0.008 0.000 0.907 28 Q HN 0.695 nan 8.270 nan 0.000 0.433 29 A N 0.374 123.252 122.820 0.096 0.000 1.929 29 A HA -0.129 4.197 4.320 0.011 0.000 0.216 29 A C 1.991 179.654 177.584 0.132 0.000 1.176 29 A CA 1.036 53.133 52.037 0.100 0.000 0.628 29 A CB -0.284 18.752 19.000 0.060 0.000 0.816 29 A HN 0.253 nan 8.150 nan 0.000 0.444 30 M N -1.954 117.729 119.600 0.138 0.000 2.098 30 M HA -0.096 4.391 4.480 0.011 0.000 0.262 30 M C 2.279 178.759 176.300 0.300 0.000 1.072 30 M CA 1.267 56.595 55.300 0.048 0.000 1.133 30 M CB -0.459 32.175 32.600 0.057 0.000 1.344 30 M HN 0.801 nan 8.290 nan 0.000 0.414 31 W N 1.577 123.044 121.300 0.279 0.000 2.305 31 W HA -0.301 4.362 4.660 0.006 0.000 0.308 31 W C 2.117 178.782 176.519 0.242 0.000 1.226 31 W CA 2.121 59.641 57.345 0.291 0.000 1.253 31 W CB -0.211 29.343 29.460 0.156 0.000 1.146 31 W HN 0.260 nan 8.180 nan 0.000 0.507 32 A N 0.864 123.792 122.820 0.180 0.000 1.902 32 A HA -0.213 4.114 4.320 0.011 0.000 0.217 32 A C 1.960 179.587 177.584 0.071 0.000 1.181 32 A CA 1.930 54.024 52.037 0.094 0.000 0.623 32 A CB -0.907 18.178 19.000 0.142 0.000 0.818 32 A HN 0.358 nan 8.150 nan 0.000 0.443 33 R N -1.185 119.404 120.500 0.149 0.000 2.096 33 R HA -0.065 4.282 4.340 0.011 0.000 0.235 33 R C 1.932 178.290 176.300 0.096 0.000 1.127 33 R CA 1.191 57.396 56.100 0.176 0.000 0.968 33 R CB -0.431 30.088 30.300 0.364 0.000 0.861 33 R HN 0.401 nan 8.270 nan 0.000 0.440 34 L N -0.807 120.474 121.223 0.097 0.000 2.017 34 L HA -0.187 4.160 4.340 0.011 0.000 0.208 34 L C 1.964 178.686 176.870 -0.246 0.000 1.073 34 L CA 1.697 56.489 54.840 -0.081 0.000 0.745 34 L CB -0.796 41.189 42.059 -0.124 0.000 0.894 34 L HN 0.173 nan 8.230 nan 0.000 0.432 35 Y N -0.099 119.875 120.300 -0.544 0.000 2.421 35 Y HA -0.111 4.443 4.550 0.007 0.000 0.292 35 Y C 2.301 178.071 175.900 -0.216 0.000 1.136 35 Y CA 0.775 58.585 58.100 -0.484 0.000 1.255 35 Y CB -0.272 37.858 38.460 -0.550 0.000 0.991 35 Y HN 0.179 nan 8.280 nan 0.000 0.552 36 A N -0.135 122.615 122.820 -0.117 0.000 2.024 36 A HA -0.212 4.115 4.320 0.011 0.000 0.220 36 A C 1.483 178.972 177.584 -0.158 0.000 1.164 36 A CA 1.819 53.789 52.037 -0.112 0.000 0.643 36 A CB -0.517 18.456 19.000 -0.044 0.000 0.806 36 A HN 0.470 nan 8.150 nan 0.000 0.451 37 N N -1.125 117.471 118.700 -0.174 0.000 2.538 37 N HA 0.212 4.959 4.740 0.011 0.000 0.291 37 N C 0.948 176.336 175.510 -0.203 0.000 1.323 37 N CA 0.480 53.430 53.050 -0.167 0.000 0.934 37 N CB 0.241 38.647 38.487 -0.135 0.000 1.255 37 N HN 0.226 nan 8.380 nan 0.000 0.509 38 S N 0.272 115.788 115.700 -0.306 0.000 2.365 38 S HA -0.234 4.243 4.470 0.011 0.000 0.225 38 S C 1.772 176.257 174.600 -0.192 0.000 1.039 38 S CA 1.690 59.682 58.200 -0.345 0.000 1.033 38 S CB 0.001 62.793 63.200 -0.680 0.000 0.887 38 S HN 0.634 nan 8.310 nan 0.000 0.447 39 E N 0.129 120.227 120.200 -0.170 0.000 2.028 39 E HA -0.155 4.201 4.350 0.011 0.000 0.191 39 E C 1.562 178.111 176.600 -0.084 0.000 0.988 39 E CA 1.593 57.931 56.400 -0.104 0.000 0.799 39 E CB -0.209 29.436 29.700 -0.092 0.000 0.755 39 E HN 0.436 nan 8.360 nan 0.000 0.447 40 D N 0.158 120.502 120.400 -0.093 0.000 2.097 40 D HA -0.150 4.497 4.640 0.011 0.000 0.195 40 D C 2.091 178.343 176.300 -0.079 0.000 0.989 40 D CA 1.075 55.026 54.000 -0.082 0.000 0.827 40 D CB -0.330 40.418 40.800 -0.087 0.000 0.966 40 D HN 0.118 nan 8.370 nan 0.000 0.456 41 V N 0.946 120.805 119.914 -0.092 0.000 2.307 41 V HA -0.148 3.979 4.120 0.011 0.000 0.245 41 V C 2.529 178.591 176.094 -0.052 0.000 1.045 41 V CA 2.106 64.357 62.300 -0.081 0.000 1.024 41 V CB -0.957 30.806 31.823 -0.099 0.000 0.651 41 V HN 0.263 nan 8.190 nan 0.000 0.449 42 G N -0.535 108.240 108.800 -0.041 0.000 2.440 42 G HA2 -0.213 3.754 3.960 0.011 0.000 0.218 42 G HA3 -0.213 3.754 3.960 0.011 0.000 0.218 42 G C 1.687 176.570 174.900 -0.030 0.000 1.154 42 G CA 1.246 46.336 45.100 -0.016 0.000 0.767 42 G HN 0.376 nan 8.290 nan 0.000 0.552 43 V N 1.419 121.311 119.914 -0.038 0.000 2.358 43 V HA -0.094 4.033 4.120 0.011 0.000 0.246 43 V C 3.310 179.382 176.094 -0.037 0.000 1.047 43 V CA 1.935 64.211 62.300 -0.040 0.000 1.035 43 V CB -0.698 31.096 31.823 -0.049 0.000 0.658 43 V HN 0.474 nan 8.190 nan 0.000 0.452 44 A N -0.326 122.469 122.820 -0.043 0.000 1.972 44 A HA -0.160 4.167 4.320 0.011 0.000 0.219 44 A C 2.158 179.726 177.584 -0.027 0.000 1.169 44 A CA 1.785 53.798 52.037 -0.040 0.000 0.635 44 A CB -0.485 18.483 19.000 -0.054 0.000 0.810 44 A HN 0.528 nan 8.150 nan 0.000 0.446 45 I N -1.176 119.376 120.570 -0.030 0.000 2.286 45 I HA -0.167 4.009 4.170 0.011 0.000 0.245 45 I C 2.180 178.283 176.117 -0.024 0.000 1.104 45 I CA 0.597 61.881 61.300 -0.026 0.000 1.397 45 I CB -0.166 37.811 38.000 -0.038 0.000 1.072 45 I HN 0.213 nan 8.210 nan 0.000 0.417 46 L N 0.022 121.221 121.223 -0.040 0.000 2.093 46 L HA -0.136 4.211 4.340 0.011 0.000 0.208 46 L C 2.398 179.283 176.870 0.024 0.000 1.085 46 L CA 1.534 56.339 54.840 -0.058 0.000 0.755 46 L CB -0.697 41.377 42.059 0.025 0.000 0.904 46 L HN 0.017 nan 8.230 nan 0.000 0.435 47 V N -0.824 119.121 119.914 0.052 0.000 2.307 47 V HA -0.286 3.841 4.120 0.011 0.000 0.245 47 V C 2.726 178.862 176.094 0.069 0.000 1.045 47 V CA 1.717 64.061 62.300 0.073 0.000 1.024 47 V CB -0.491 31.335 31.823 0.006 0.000 0.651 47 V HN 0.386 nan 8.190 nan 0.000 0.449 48 R N -0.200 120.326 120.500 0.044 0.000 2.096 48 R HA -0.220 4.127 4.340 0.011 0.000 0.240 48 R C 2.098 178.465 176.300 0.112 0.000 1.139 48 R CA 2.091 58.223 56.100 0.054 0.000 0.952 48 R CB -0.751 29.577 30.300 0.046 0.000 0.854 48 R HN 0.463 nan 8.270 nan 0.000 0.436 49 F N -0.129 119.780 119.950 -0.067 0.000 2.102 49 F HA -0.140 4.394 4.527 0.012 0.000 0.298 49 F C 1.504 177.301 175.800 -0.005 0.000 1.105 49 F CA 1.510 59.474 58.000 -0.061 0.000 1.239 49 F CB -0.484 38.306 39.000 -0.351 0.000 0.991 49 F HN 0.001 nan 8.300 nan 0.000 0.474 50 F N -0.422 119.528 119.950 0.000 0.000 2.259 50 F HA -0.055 4.478 4.527 0.011 0.000 0.298 50 F C 2.381 178.130 175.800 -0.085 0.000 1.088 50 F CA 0.915 58.849 58.000 -0.109 0.000 1.358 50 F CB -1.349 37.659 39.000 0.013 0.000 1.040 50 F HN -0.184 nan 8.300 nan 0.000 0.505 51 V N 0.394 120.364 119.914 0.094 0.000 2.270 51 V HA -0.253 3.873 4.120 0.011 0.000 0.245 51 V C 2.009 178.044 176.094 -0.098 0.000 1.043 51 V CA 1.906 64.210 62.300 0.006 0.000 1.014 51 V CB -0.514 31.304 31.823 -0.008 0.000 0.645 51 V HN 0.314 nan 8.190 nan 0.000 0.447 52 N N -0.865 117.723 118.700 -0.187 0.000 2.457 52 N HA 0.021 4.768 4.740 0.011 0.000 0.180 52 N C -0.036 174.914 175.510 -0.934 0.000 1.050 52 N CA 0.684 53.435 53.050 -0.499 0.000 0.906 52 N CB 0.164 38.327 38.487 -0.541 0.000 0.968 52 N HN 0.446 nan 8.380 nan 0.000 0.445 53 F N 0.019 119.902 119.950 -0.111 0.000 2.622 53 F HA 0.365 4.898 4.527 0.011 0.000 0.338 53 F C -1.771 173.972 175.800 -0.096 0.000 1.334 53 F CA -2.036 55.894 58.000 -0.116 0.000 1.179 53 F CB 1.861 40.731 39.000 -0.217 0.000 1.471 53 F HN -0.192 nan 8.300 nan 0.000 0.576 54 P HA -0.198 nan 4.420 nan 0.000 0.218 54 P C 1.830 179.174 177.300 0.073 0.000 1.148 54 P CA 1.725 64.864 63.100 0.064 0.000 0.822 54 P CB 0.072 31.787 31.700 0.025 0.000 0.784 55 S N 0.253 116.022 115.700 0.115 0.000 2.387 55 S HA -0.207 4.269 4.470 0.011 0.000 0.230 55 S C 2.104 176.691 174.600 -0.021 0.000 1.035 55 S CA 1.388 59.652 58.200 0.107 0.000 1.014 55 S CB -1.568 61.792 63.200 0.268 0.000 0.836 55 S HN 0.178 nan 8.310 nan 0.000 0.466 56 A N 1.927 124.740 122.820 -0.011 0.000 2.121 56 A HA 0.016 4.342 4.320 0.011 0.000 0.218 56 A C 2.123 179.848 177.584 0.234 0.000 1.154 56 A CA 1.176 53.139 52.037 -0.122 0.000 0.679 56 A CB -0.511 18.362 19.000 -0.212 0.000 0.795 56 A HN 0.657 nan 8.150 nan 0.000 0.458 57 K N 0.183 120.658 120.400 0.126 0.000 2.439 57 K HA -0.148 4.179 4.320 0.011 0.000 0.197 57 K C 2.036 178.524 176.600 -0.186 0.000 1.041 57 K CA 1.038 57.274 56.287 -0.085 0.000 0.970 57 K CB -0.123 32.275 32.500 -0.170 0.000 0.773 57 K HN 0.875 nan 8.250 nan 0.000 0.479 58 Q N 0.098 119.730 119.800 -0.280 0.000 2.297 58 Q HA -0.194 4.153 4.340 0.011 0.000 0.208 58 Q C 0.775 176.535 176.000 -0.401 0.000 0.981 58 Q CA 1.526 57.101 55.803 -0.381 0.000 0.876 58 Q CB -0.345 28.101 28.738 -0.487 0.000 0.921 58 Q HN 0.421 nan 8.270 nan 0.000 0.446 59 Y N -0.717 119.470 120.300 -0.187 0.000 2.511 59 Y HA 0.230 4.786 4.550 0.011 0.000 0.279 59 Y C -0.083 175.416 175.900 -0.669 0.000 1.157 59 Y CA -0.296 57.570 58.100 -0.390 0.000 1.300 59 Y CB 0.377 38.546 38.460 -0.484 0.000 1.052 59 Y HN 0.002 nan 8.280 nan 0.000 0.529 60 F N 0.036 119.768 119.950 -0.364 0.000 2.359 60 F HA 0.233 4.767 4.527 0.011 0.000 0.370 60 F C 1.396 176.838 175.800 -0.596 0.000 1.077 60 F CA -1.051 56.569 58.000 -0.634 0.000 1.136 60 F CB 0.794 38.944 39.000 -1.415 0.000 1.387 60 F HN -0.089 nan 8.300 nan 0.000 0.468 61 S N 0.641 116.229 115.700 -0.186 0.000 2.387 61 S HA -0.257 4.220 4.470 0.011 0.000 0.230 61 S C 1.615 176.206 174.600 -0.014 0.000 1.035 61 S CA 1.284 59.431 58.200 -0.089 0.000 1.014 61 S CB -0.150 63.027 63.200 -0.037 0.000 0.836 61 S HN 0.597 nan 8.310 nan 0.000 0.466 62 Q N 0.664 120.464 119.800 0.000 0.000 2.354 62 Q HA 0.267 4.613 4.340 0.011 0.000 0.203 62 Q C 0.742 176.852 176.000 0.183 0.000 0.933 62 Q CA 0.389 56.283 55.803 0.153 0.000 0.901 62 Q CB -0.182 28.663 28.738 0.177 0.000 1.007 62 Q HN 0.830 nan 8.270 nan 0.000 0.495 63 F N -1.530 118.325 119.950 -0.159 0.000 2.697 63 F HA 0.630 5.164 4.527 0.011 0.000 0.386 63 F C 1.160 176.687 175.800 -0.454 0.000 1.154 63 F CA -1.196 56.516 58.000 -0.480 0.000 1.108 63 F CB 0.861 39.623 39.000 -0.396 0.000 1.429 63 F HN -0.130 nan 8.300 nan 0.000 0.509 64 K N -1.242 118.884 120.400 -0.457 0.000 2.620 64 K HA -0.195 4.131 4.320 0.011 0.000 0.398 64 K C 1.076 177.583 176.600 -0.155 0.000 0.503 64 K CA 0.919 57.011 56.287 -0.324 0.000 1.722 64 K CB -1.558 30.792 32.500 -0.251 0.000 0.818 64 K HN 1.004 nan 8.250 nan 0.000 0.476 65 H N 0.714 119.765 119.070 -0.033 0.000 2.563 65 H HA 0.260 4.822 4.556 0.011 0.000 0.264 65 H C 0.821 176.155 175.328 0.011 0.000 0.957 65 H CA 0.032 56.073 56.048 -0.012 0.000 1.173 65 H CB -0.046 29.709 29.762 -0.011 0.000 1.420 65 H HN 0.193 nan 8.280 nan 0.000 0.551 66 M N 2.216 121.676 119.600 -0.233 0.000 2.120 66 M HA 0.069 4.556 4.480 0.011 0.000 0.354 66 M C 0.236 176.517 176.300 -0.032 0.000 1.287 66 M CA 0.140 55.377 55.300 -0.105 0.000 1.103 66 M CB 1.104 33.602 32.600 -0.170 0.000 1.623 66 M HN 0.157 nan 8.290 nan 0.000 0.471 67 E N 1.372 121.573 120.200 0.001 0.000 2.244 67 E HA 0.001 4.357 4.350 0.011 0.000 0.196 67 E C -0.313 176.284 176.600 -0.004 0.000 0.939 67 E CA 0.023 56.424 56.400 0.002 0.000 0.884 67 E CB 0.404 30.110 29.700 0.009 0.000 0.850 67 E HN 0.625 nan 8.360 nan 0.000 0.481 68 D N 1.465 121.862 120.400 -0.005 0.000 2.382 68 D HA -0.003 4.644 4.640 0.011 0.000 0.259 68 D C -1.772 174.515 176.300 -0.022 0.000 1.224 68 D CA -1.980 52.013 54.000 -0.011 0.000 0.894 68 D CB 1.283 42.079 40.800 -0.006 0.000 1.127 68 D HN -0.152 nan 8.370 nan 0.000 0.487 69 P HA -0.098 nan 4.420 nan 0.000 0.216 69 P C 1.720 178.997 177.300 -0.038 0.000 1.150 69 P CA 0.760 63.844 63.100 -0.027 0.000 0.837 69 P CB 0.261 31.948 31.700 -0.022 0.000 0.786 70 L N -0.605 120.599 121.223 -0.032 0.000 2.141 70 L HA -0.150 4.197 4.340 0.011 0.000 0.209 70 L C 2.551 179.397 176.870 -0.039 0.000 1.094 70 L CA 1.460 56.280 54.840 -0.034 0.000 0.763 70 L CB -0.710 41.333 42.059 -0.026 0.000 0.908 70 L HN 0.068 nan 8.230 nan 0.000 0.437 71 E N 0.239 120.418 120.200 -0.036 0.000 2.072 71 E HA -0.202 4.155 4.350 0.011 0.000 0.190 71 E C 2.401 178.956 176.600 -0.075 0.000 0.982 71 E CA 0.838 57.215 56.400 -0.038 0.000 0.803 71 E CB 0.057 29.745 29.700 -0.019 0.000 0.755 71 E HN 0.380 nan 8.360 nan 0.000 0.453 72 M N 0.695 120.234 119.600 -0.101 0.000 2.149 72 M HA -0.207 4.279 4.480 0.011 0.000 0.261 72 M C 2.320 178.505 176.300 -0.192 0.000 1.064 72 M CA 1.850 57.036 55.300 -0.190 0.000 1.102 72 M CB -0.342 32.164 32.600 -0.158 0.000 1.369 72 M HN 0.188 nan 8.290 nan 0.000 0.408 73 E N 0.579 120.710 120.200 -0.115 0.000 2.274 73 E HA -0.165 4.191 4.350 0.011 0.000 0.194 73 E C 1.593 178.143 176.600 -0.084 0.000 0.996 73 E CA 0.807 57.150 56.400 -0.095 0.000 0.840 73 E CB -0.048 29.612 29.700 -0.066 0.000 0.772 73 E HN 0.494 nan 8.360 nan 0.000 0.491 74 R N 0.922 121.378 120.500 -0.074 0.000 2.310 74 R HA 0.114 4.461 4.340 0.011 0.000 0.202 74 R C 0.673 176.940 176.300 -0.055 0.000 0.933 74 R CA 0.302 56.370 56.100 -0.053 0.000 1.054 74 R CB 0.333 30.613 30.300 -0.034 0.000 0.985 74 R HN -0.015 nan 8.270 nan 0.000 0.489 75 S N 2.119 117.760 115.700 -0.098 0.000 2.422 75 S HA 0.148 4.625 4.470 0.011 0.000 0.283 75 S C -1.479 173.088 174.600 -0.055 0.000 1.163 75 S CA -1.773 56.375 58.200 -0.086 0.000 1.054 75 S CB 0.942 64.032 63.200 -0.184 0.000 0.967 75 S HN -0.041 nan 8.310 nan 0.000 0.499 76 P HA -0.222 nan 4.420 nan 0.000 0.216 76 P C 1.359 178.705 177.300 0.076 0.000 1.153 76 P CA 1.234 64.356 63.100 0.037 0.000 0.858 76 P CB 0.077 31.808 31.700 0.052 0.000 0.789 77 Q N -0.500 119.378 119.800 0.130 0.000 2.124 77 Q HA -0.146 4.201 4.340 0.011 0.000 0.202 77 Q C 2.289 178.427 176.000 0.230 0.000 0.977 77 Q CA 0.977 56.923 55.803 0.238 0.000 0.850 77 Q CB -0.578 28.378 28.738 0.363 0.000 0.901 77 Q HN 0.164 nan 8.270 nan 0.000 0.429 78 L N 0.442 121.647 121.223 -0.030 0.000 1.994 78 L HA -0.195 4.151 4.340 0.011 0.000 0.208 78 L C 2.440 179.287 176.870 -0.037 0.000 1.071 78 L CA 1.484 56.159 54.840 -0.275 0.000 0.745 78 L CB -0.171 41.439 42.059 -0.749 0.000 0.892 78 L HN 0.137 nan 8.230 nan 0.000 0.431 79 R N -0.257 120.222 120.500 -0.034 0.000 2.105 79 R HA -0.229 4.118 4.340 0.011 0.000 0.239 79 R C 2.325 178.667 176.300 0.069 0.000 1.135 79 R CA 1.751 57.856 56.100 0.008 0.000 0.967 79 R CB -0.390 29.906 30.300 -0.006 0.000 0.861 79 R HN 0.385 nan 8.270 nan 0.000 0.442 80 K N 0.309 120.777 120.400 0.113 0.000 1.991 80 K HA -0.227 4.100 4.320 0.011 0.000 0.212 80 K C 2.105 178.845 176.600 0.233 0.000 1.049 80 K CA 1.666 58.048 56.287 0.159 0.000 0.932 80 K CB -0.254 32.351 32.500 0.175 0.000 0.717 80 K HN 0.312 nan 8.250 nan 0.000 0.441 81 H N -0.706 118.464 119.070 0.166 0.000 2.387 81 H HA -0.136 4.427 4.556 0.012 0.000 0.299 81 H C 1.793 177.214 175.328 0.154 0.000 1.099 81 H CA 1.072 57.245 56.048 0.209 0.000 1.315 81 H CB 0.134 30.081 29.762 0.307 0.000 1.380 81 H HN 0.411 nan 8.280 nan 0.000 0.513 82 A N 0.003 122.875 122.820 0.086 0.000 1.877 82 A HA -0.178 4.149 4.320 0.011 0.000 0.216 82 A C 2.670 180.278 177.584 0.039 0.000 1.186 82 A CA 1.779 53.819 52.037 0.004 0.000 0.620 82 A CB -0.923 18.081 19.000 0.007 0.000 0.822 82 A HN 0.409 nan 8.150 nan 0.000 0.443 83 S N -1.043 114.700 115.700 0.072 0.000 2.370 83 S HA -0.154 4.323 4.470 0.011 0.000 0.226 83 S C 2.132 176.814 174.600 0.136 0.000 1.033 83 S CA 1.606 59.861 58.200 0.093 0.000 1.011 83 S CB -0.256 62.996 63.200 0.087 0.000 0.852 83 S HN 0.591 nan 8.310 nan 0.000 0.457 84 R N -0.111 120.476 120.500 0.144 0.000 2.153 84 R HA 0.078 4.424 4.340 0.011 0.000 0.218 84 R C 2.026 178.413 176.300 0.145 0.000 1.072 84 R CA 0.657 56.862 56.100 0.175 0.000 0.990 84 R CB -0.070 30.375 30.300 0.240 0.000 0.889 84 R HN 0.245 nan 8.270 nan 0.000 0.452 85 V N 0.497 120.440 119.914 0.047 0.000 2.407 85 V HA -0.192 3.935 4.120 0.011 0.000 0.245 85 V C 2.221 178.398 176.094 0.139 0.000 1.041 85 V CA 1.286 63.595 62.300 0.016 0.000 1.040 85 V CB -0.213 31.512 31.823 -0.163 0.000 0.671 85 V HN 0.267 nan 8.190 nan 0.000 0.455 86 M N 0.479 120.200 119.600 0.202 0.000 2.159 86 M HA -0.067 4.419 4.480 0.011 0.000 0.263 86 M C 2.235 178.819 176.300 0.474 0.000 1.063 86 M CA 1.947 57.489 55.300 0.403 0.000 1.110 86 M CB -1.718 31.086 32.600 0.340 0.000 1.374 86 M HN 0.441 nan 8.290 nan 0.000 0.411 87 G N 0.002 109.004 108.800 0.336 0.000 2.434 87 G HA2 -0.065 3.902 3.960 0.011 0.000 0.214 87 G HA3 -0.065 3.902 3.960 0.011 0.000 0.214 87 G C 1.678 176.679 174.900 0.167 0.000 1.202 87 G CA 1.336 46.605 45.100 0.281 0.000 0.788 87 G HN 0.514 nan 8.290 nan 0.000 0.539 88 A N 0.368 123.268 122.820 0.134 0.000 1.915 88 A HA -0.095 4.231 4.320 0.011 0.000 0.220 88 A C 2.319 179.908 177.584 0.008 0.000 1.198 88 A CA 1.915 53.998 52.037 0.076 0.000 0.647 88 A CB -0.519 18.535 19.000 0.091 0.000 0.825 88 A HN 0.316 nan 8.150 nan 0.000 0.456 89 L N -0.229 121.000 121.223 0.010 0.000 2.313 89 L HA -0.020 4.326 4.340 0.011 0.000 0.214 89 L C 2.005 178.648 176.870 -0.379 0.000 1.119 89 L CA 1.798 56.536 54.840 -0.169 0.000 0.809 89 L CB -1.539 40.438 42.059 -0.136 0.000 0.933 89 L HN 0.631 nan 8.230 nan 0.000 0.449 90 N N -0.698 117.962 118.700 -0.067 0.000 2.244 90 N HA -0.194 4.553 4.740 0.011 0.000 0.183 90 N C 1.892 177.296 175.510 -0.177 0.000 1.016 90 N CA 1.715 54.713 53.050 -0.087 0.000 0.866 90 N CB 0.132 38.533 38.487 -0.145 0.000 0.980 90 N HN 0.408 nan 8.380 nan 0.000 0.430 91 T N -2.641 111.849 114.554 -0.107 0.000 2.985 91 T HA 0.035 4.391 4.350 0.011 0.000 0.266 91 T C 1.877 176.500 174.700 -0.128 0.000 1.076 91 T CA 0.884 62.933 62.100 -0.084 0.000 1.135 91 T CB -0.574 68.277 68.868 -0.028 0.000 0.890 91 T HN -0.048 nan 8.240 nan 0.000 0.480 92 V N 1.467 121.274 119.914 -0.179 0.000 2.261 92 V HA -0.130 3.997 4.120 0.011 0.000 0.246 92 V C 2.932 178.864 176.094 -0.270 0.000 1.047 92 V CA 1.735 63.909 62.300 -0.209 0.000 1.015 92 V CB -0.751 30.938 31.823 -0.223 0.000 0.642 92 V HN 0.408 nan 8.190 nan 0.000 0.446 93 V N -0.301 119.356 119.914 -0.429 0.000 2.343 93 V HA -0.306 3.821 4.120 0.011 0.000 0.247 93 V C 2.430 178.386 176.094 -0.231 0.000 1.051 93 V CA 2.339 64.360 62.300 -0.465 0.000 1.036 93 V CB -0.610 30.677 31.823 -0.894 0.000 0.654 93 V HN 0.630 nan 8.190 nan 0.000 0.451 94 E N 0.119 120.221 120.200 -0.163 0.000 2.204 94 E HA -0.202 4.154 4.350 0.011 0.000 0.195 94 E C 1.215 177.849 176.600 0.056 0.000 0.990 94 E CA 1.337 57.717 56.400 -0.035 0.000 0.821 94 E CB -0.041 29.645 29.700 -0.023 0.000 0.750 94 E HN 0.701 nan 8.360 nan 0.000 0.477 95 N N -0.680 118.008 118.700 -0.020 0.000 2.275 95 N HA 0.154 4.901 4.740 0.011 0.000 0.236 95 N C 0.590 175.998 175.510 -0.170 0.000 1.154 95 N CA -0.201 52.800 53.050 -0.083 0.000 0.866 95 N CB 0.531 38.935 38.487 -0.138 0.000 1.093 95 N HN 0.055 nan 8.380 nan 0.000 0.515 96 L N 0.776 121.974 121.223 -0.043 0.000 2.191 96 L HA -0.182 4.165 4.340 0.011 0.000 0.212 96 L C 2.147 178.979 176.870 -0.062 0.000 1.103 96 L CA 0.964 55.753 54.840 -0.086 0.000 0.769 96 L CB -0.465 41.533 42.059 -0.101 0.000 0.908 96 L HN 0.565 nan 8.230 nan 0.000 0.438 97 H N -1.984 117.038 119.070 -0.080 0.000 2.563 97 H HA 0.003 4.568 4.556 0.015 0.000 0.272 97 H C -0.114 175.185 175.328 -0.049 0.000 1.005 97 H CA 0.335 56.347 56.048 -0.061 0.000 1.171 97 H CB -0.394 29.337 29.762 -0.051 0.000 1.351 97 H HN 0.187 nan 8.280 nan 0.000 0.602 98 D N 1.878 121.977 120.400 -0.502 0.000 2.404 98 D HA 0.175 4.822 4.640 0.011 0.000 0.267 98 D C -1.750 174.428 176.300 -0.204 0.000 1.194 98 D CA -2.438 51.329 54.000 -0.388 0.000 0.910 98 D CB 1.625 42.106 40.800 -0.530 0.000 1.090 98 D HN 0.008 nan 8.370 nan 0.000 0.511 99 P HA -0.123 nan 4.420 nan 0.000 0.215 99 P C 0.829 178.096 177.300 -0.055 0.000 1.153 99 P CA 0.878 63.940 63.100 -0.065 0.000 0.853 99 P CB 0.614 32.290 31.700 -0.039 0.000 0.788 100 D N -0.028 120.330 120.400 -0.069 0.000 2.133 100 D HA -0.201 4.446 4.640 0.011 0.000 0.192 100 D C 1.968 178.226 176.300 -0.070 0.000 1.001 100 D CA 1.555 55.516 54.000 -0.065 0.000 0.844 100 D CB -0.510 40.252 40.800 -0.062 0.000 0.944 100 D HN 0.155 nan 8.370 nan 0.000 0.447 101 K N 0.711 121.058 120.400 -0.088 0.000 2.007 101 K HA -0.075 4.252 4.320 0.011 0.000 0.206 101 K C 2.082 178.640 176.600 -0.069 0.000 1.047 101 K CA 1.185 57.422 56.287 -0.083 0.000 0.937 101 K CB -0.544 31.892 32.500 -0.107 0.000 0.718 101 K HN 0.135 nan 8.250 nan 0.000 0.438 102 V N -0.633 119.237 119.914 -0.074 0.000 2.324 102 V HA -0.260 3.867 4.120 0.011 0.000 0.250 102 V C 2.237 178.351 176.094 0.034 0.000 1.060 102 V CA 2.484 64.760 62.300 -0.040 0.000 1.042 102 V CB -1.449 30.339 31.823 -0.059 0.000 0.650 102 V HN 0.434 nan 8.190 nan 0.000 0.450 103 S N -0.042 115.676 115.700 0.030 0.000 2.368 103 S HA -0.247 4.230 4.470 0.011 0.000 0.225 103 S C 2.262 176.790 174.600 -0.120 0.000 1.030 103 S CA 2.261 60.418 58.200 -0.071 0.000 0.999 103 S CB -0.609 62.506 63.200 -0.142 0.000 0.844 103 S HN 0.793 nan 8.310 nan 0.000 0.459 104 S N -0.252 115.400 115.700 -0.080 0.000 2.377 104 S HA 0.008 4.485 4.470 0.011 0.000 0.223 104 S C 1.826 176.397 174.600 -0.049 0.000 1.030 104 S CA 1.140 59.297 58.200 -0.072 0.000 0.970 104 S CB -0.495 62.671 63.200 -0.058 0.000 0.830 104 S HN 0.414 nan 8.310 nan 0.000 0.473 105 V N 2.060 121.953 119.914 -0.036 0.000 2.343 105 V HA -0.136 3.991 4.120 0.011 0.000 0.247 105 V C 2.274 178.358 176.094 -0.016 0.000 1.051 105 V CA 1.781 64.069 62.300 -0.020 0.000 1.036 105 V CB -0.606 31.202 31.823 -0.025 0.000 0.654 105 V HN 0.465 nan 8.190 nan 0.000 0.451 106 L N -0.427 120.784 121.223 -0.020 0.000 2.270 106 L HA 0.041 4.387 4.340 0.011 0.000 0.210 106 L C 2.604 179.436 176.870 -0.063 0.000 1.104 106 L CA 1.018 55.843 54.840 -0.026 0.000 0.804 106 L CB -0.640 41.433 42.059 0.024 0.000 0.937 106 L HN 0.310 nan 8.230 nan 0.000 0.450 107 A N 0.095 122.867 122.820 -0.080 0.000 1.873 107 A HA -0.134 4.192 4.320 0.011 0.000 0.215 107 A C 2.111 179.653 177.584 -0.070 0.000 1.186 107 A CA 1.146 53.122 52.037 -0.102 0.000 0.616 107 A CB -0.478 18.445 19.000 -0.128 0.000 0.823 107 A HN 0.199 nan 8.150 nan 0.000 0.442 108 L N -0.119 121.079 121.223 -0.043 0.000 2.012 108 L HA -0.148 4.199 4.340 0.011 0.000 0.210 108 L C 2.665 179.549 176.870 0.023 0.000 1.073 108 L CA 1.449 56.281 54.840 -0.013 0.000 0.748 108 L CB -1.384 40.677 42.059 0.004 0.000 0.891 108 L HN 0.213 nan 8.230 nan 0.000 0.431 109 V N -0.035 119.900 119.914 0.035 0.000 2.332 109 V HA -0.256 3.871 4.120 0.011 0.000 0.248 109 V C 2.541 178.678 176.094 0.072 0.000 1.055 109 V CA 1.953 64.305 62.300 0.087 0.000 1.038 109 V CB -1.261 30.578 31.823 0.026 0.000 0.651 109 V HN 0.579 nan 8.190 nan 0.000 0.450 110 G N -0.962 107.802 108.800 -0.060 0.000 2.394 110 G HA2 -0.186 3.781 3.960 0.011 0.000 0.215 110 G HA3 -0.186 3.781 3.960 0.011 0.000 0.215 110 G C 1.659 176.446 174.900 -0.188 0.000 1.165 110 G CA 0.586 45.618 45.100 -0.113 0.000 0.784 110 G HN 0.442 nan 8.290 nan 0.000 0.535 111 K N 0.488 120.801 120.400 -0.145 0.000 2.032 111 K HA -0.044 4.282 4.320 0.011 0.000 0.209 111 K C 2.932 179.451 176.600 -0.135 0.000 1.048 111 K CA 1.216 57.405 56.287 -0.163 0.000 0.927 111 K CB -0.231 32.210 32.500 -0.098 0.000 0.712 111 K HN 0.263 nan 8.250 nan 0.000 0.441 112 A N 0.742 123.540 122.820 -0.036 0.000 1.898 112 A HA -0.175 4.152 4.320 0.011 0.000 0.216 112 A C 1.733 179.231 177.584 -0.144 0.000 1.181 112 A CA 1.549 53.539 52.037 -0.078 0.000 0.620 112 A CB -0.669 18.338 19.000 0.013 0.000 0.819 112 A HN 0.284 nan 8.150 nan 0.000 0.442 113 H N -0.368 118.691 119.070 -0.019 0.000 2.389 113 H HA 0.158 4.721 4.556 0.011 0.000 0.299 113 H C 2.406 177.718 175.328 -0.027 0.000 1.081 113 H CA 1.245 57.382 56.048 0.148 0.000 1.345 113 H CB -0.237 29.829 29.762 0.508 0.000 1.393 113 H HN 0.502 nan 8.280 nan 0.000 0.520 114 A N 0.332 122.983 122.820 -0.282 0.000 1.855 114 A HA -0.067 4.259 4.320 0.011 0.000 0.215 114 A C 2.296 179.879 177.584 -0.002 0.000 1.191 114 A CA 1.309 53.069 52.037 -0.462 0.000 0.613 114 A CB -0.636 17.731 19.000 -1.056 0.000 0.829 114 A HN 0.318 nan 8.150 nan 0.000 0.442 115 L N -1.871 119.299 121.223 -0.089 0.000 2.102 115 L HA -0.011 4.336 4.340 0.011 0.000 0.202 115 L C 2.537 179.364 176.870 -0.072 0.000 1.076 115 L CA 1.208 56.023 54.840 -0.041 0.000 0.761 115 L CB -0.234 41.781 42.059 -0.073 0.000 0.921 115 L HN 0.180 nan 8.230 nan 0.000 0.444 116 K N -1.082 119.199 120.400 -0.199 0.000 2.078 116 K HA 0.011 4.338 4.320 0.011 0.000 0.203 116 K C 2.095 178.547 176.600 -0.247 0.000 1.043 116 K CA 0.982 57.095 56.287 -0.290 0.000 0.960 116 K CB -0.095 32.093 32.500 -0.520 0.000 0.761 116 K HN 0.180 nan 8.250 nan 0.000 0.448 117 H N 0.761 119.753 119.070 -0.130 0.000 2.544 117 H HA 0.214 4.776 4.556 0.011 0.000 0.269 117 H C -0.114 175.150 175.328 -0.108 0.000 0.970 117 H CA 0.488 56.411 56.048 -0.209 0.000 1.219 117 H CB 0.196 29.691 29.762 -0.445 0.000 1.421 117 H HN 0.095 nan 8.280 nan 0.000 0.555 118 K N 0.191 120.658 120.400 0.112 0.000 3.117 118 K HA -0.111 4.215 4.320 0.011 0.000 0.269 118 K C -0.721 176.070 176.600 0.318 0.000 1.098 118 K CA 0.188 56.664 56.287 0.315 0.000 0.785 118 K CB -1.754 30.918 32.500 0.286 0.000 1.242 118 K HN -0.015 nan 8.250 nan 0.000 0.491 119 V N 1.499 121.443 119.914 0.049 0.000 2.432 119 V HA 0.064 4.191 4.120 0.011 0.000 0.275 119 V C 0.911 177.076 176.094 0.119 0.000 1.043 119 V CA -0.366 61.807 62.300 -0.212 0.000 0.925 119 V CB 1.384 33.026 31.823 -0.301 0.000 0.985 119 V HN 0.188 nan 8.190 nan 0.000 0.466 120 E N 7.615 128.059 120.200 0.406 0.000 2.480 120 E HA 0.025 4.382 4.350 0.011 0.000 0.258 120 E C -1.336 175.309 176.600 0.076 0.000 0.984 120 E CA -1.108 55.487 56.400 0.325 0.000 0.930 120 E CB 0.859 30.886 29.700 0.545 0.000 0.936 120 E HN 0.493 nan 8.360 nan 0.000 0.466 121 P HA -0.179 nan 4.420 nan 0.000 0.220 121 P C 1.411 178.709 177.300 -0.004 0.000 1.148 121 P CA 0.674 63.457 63.100 -0.527 0.000 0.803 121 P CB 0.172 31.177 31.700 -1.157 0.000 0.782 122 V N -0.889 119.004 119.914 -0.035 0.000 2.568 122 V HA -0.258 3.869 4.120 0.011 0.000 0.253 122 V C 2.100 178.153 176.094 -0.069 0.000 1.072 122 V CA 1.724 64.000 62.300 -0.041 0.000 1.084 122 V CB -1.460 30.270 31.823 -0.155 0.000 0.676 122 V HN -0.050 nan 8.190 nan 0.000 0.469 123 Y N -0.679 119.697 120.300 0.127 0.000 2.333 123 Y HA -0.147 4.410 4.550 0.011 0.000 0.290 123 Y C 2.069 177.954 175.900 -0.026 0.000 1.144 123 Y CA 1.934 60.104 58.100 0.117 0.000 1.228 123 Y CB -0.755 37.838 38.460 0.222 0.000 0.985 123 Y HN 0.337 nan 8.280 nan 0.000 0.542 124 F N 0.275 120.300 119.950 0.126 0.000 2.102 124 F HA -0.199 4.335 4.527 0.010 0.000 0.298 124 F C 2.482 178.250 175.800 -0.054 0.000 1.105 124 F CA 1.731 59.759 58.000 0.045 0.000 1.239 124 F CB -0.461 38.606 39.000 0.111 0.000 0.991 124 F HN -0.094 nan 8.300 nan 0.000 0.474 125 K N 0.979 121.389 120.400 0.017 0.000 2.032 125 K HA -0.208 4.119 4.320 0.011 0.000 0.209 125 K C 2.008 178.469 176.600 -0.231 0.000 1.048 125 K CA 1.876 57.932 56.287 -0.385 0.000 0.927 125 K CB -0.414 31.667 32.500 -0.699 0.000 0.712 125 K HN 0.272 nan 8.250 nan 0.000 0.441 126 I N 0.982 121.441 120.570 -0.186 0.000 2.202 126 I HA -0.256 3.921 4.170 0.011 0.000 0.242 126 I C 2.415 178.436 176.117 -0.161 0.000 1.091 126 I CA 0.535 61.697 61.300 -0.230 0.000 1.368 126 I CB -0.263 37.520 38.000 -0.361 0.000 1.058 126 I HN 0.224 nan 8.210 nan 0.000 0.410 127 L N 0.258 121.318 121.223 -0.271 0.000 2.083 127 L HA -0.150 4.197 4.340 0.011 0.000 0.209 127 L C 2.498 179.211 176.870 -0.262 0.000 1.083 127 L CA 1.775 56.264 54.840 -0.585 0.000 0.752 127 L CB -0.610 40.897 42.059 -0.921 0.000 0.899 127 L HN 0.026 nan 8.230 nan 0.000 0.433 128 S N -0.353 115.257 115.700 -0.150 0.000 2.399 128 S HA -0.094 4.382 4.470 0.011 0.000 0.231 128 S C 1.821 176.402 174.600 -0.032 0.000 1.022 128 S CA 1.059 59.226 58.200 -0.054 0.000 0.983 128 S CB -0.694 62.491 63.200 -0.026 0.000 0.803 128 S HN 0.725 nan 8.310 nan 0.000 0.480 129 G N 0.591 109.360 108.800 -0.052 0.000 2.421 129 G HA2 -0.089 3.878 3.960 0.011 0.000 0.217 129 G HA3 -0.089 3.878 3.960 0.011 0.000 0.217 129 G C 1.385 176.297 174.900 0.022 0.000 1.143 129 G CA 0.717 45.811 45.100 -0.010 0.000 0.784 129 G HN 0.435 nan 8.290 nan 0.000 0.541 130 V N 0.950 120.881 119.914 0.027 0.000 2.427 130 V HA -0.079 4.048 4.120 0.011 0.000 0.248 130 V C 2.701 178.795 176.094 -0.001 0.000 1.051 130 V CA 1.167 63.502 62.300 0.059 0.000 1.048 130 V CB -0.290 31.606 31.823 0.122 0.000 0.666 130 V HN 0.363 nan 8.190 nan 0.000 0.456 131 I N -0.682 119.873 120.570 -0.025 0.000 2.202 131 I HA -0.232 3.945 4.170 0.011 0.000 0.242 131 I C 2.387 178.477 176.117 -0.045 0.000 1.091 131 I CA 1.446 62.737 61.300 -0.014 0.000 1.368 131 I CB -0.207 37.813 38.000 0.033 0.000 1.058 131 I HN 0.251 nan 8.210 nan 0.000 0.410 132 L N 0.477 121.688 121.223 -0.020 0.000 2.046 132 L HA -0.249 4.098 4.340 0.011 0.000 0.208 132 L C 2.588 179.407 176.870 -0.085 0.000 1.077 132 L CA 1.673 56.490 54.840 -0.039 0.000 0.747 132 L CB -0.365 41.724 42.059 0.048 0.000 0.896 132 L HN 0.293 nan 8.230 nan 0.000 0.432 133 E N -0.201 119.970 120.200 -0.049 0.000 2.047 133 E HA -0.168 4.189 4.350 0.011 0.000 0.191 133 E C 2.010 178.541 176.600 -0.116 0.000 0.987 133 E CA 1.550 57.913 56.400 -0.061 0.000 0.799 133 E CB -0.287 29.408 29.700 -0.009 0.000 0.752 133 E HN 0.234 nan 8.360 nan 0.000 0.449 134 V N -0.016 119.839 119.914 -0.099 0.000 2.343 134 V HA -0.222 3.905 4.120 0.011 0.000 0.247 134 V C 2.449 178.436 176.094 -0.178 0.000 1.051 134 V CA 1.530 63.761 62.300 -0.115 0.000 1.036 134 V CB -0.378 31.399 31.823 -0.077 0.000 0.654 134 V HN 0.186 nan 8.190 nan 0.000 0.451 135 V N 0.336 120.114 119.914 -0.226 0.000 2.343 135 V HA -0.273 3.854 4.120 0.011 0.000 0.247 135 V C 2.694 178.490 176.094 -0.497 0.000 1.051 135 V CA 2.074 64.183 62.300 -0.319 0.000 1.036 135 V CB -1.092 30.378 31.823 -0.589 0.000 0.654 135 V HN 0.572 nan 8.190 nan 0.000 0.451 136 A N -0.416 122.024 122.820 -0.634 0.000 1.933 136 A HA -0.232 4.094 4.320 0.011 0.000 0.218 136 A C 2.152 179.451 177.584 -0.475 0.000 1.175 136 A CA 1.820 53.327 52.037 -0.883 0.000 0.628 136 A CB -0.415 18.298 19.000 -0.479 0.000 0.814 136 A HN 0.654 nan 8.150 nan 0.000 0.444 137 E N -0.412 119.611 120.200 -0.294 0.000 2.107 137 E HA -0.144 4.213 4.350 0.011 0.000 0.191 137 E C 1.820 178.280 176.600 -0.234 0.000 0.982 137 E CA 0.904 57.180 56.400 -0.207 0.000 0.809 137 E CB -0.096 29.513 29.700 -0.153 0.000 0.756 137 E HN 0.489 nan 8.360 nan 0.000 0.459 138 E N 0.045 120.072 120.200 -0.288 0.000 2.153 138 E HA -0.116 4.241 4.350 0.011 0.000 0.194 138 E C 0.635 176.831 176.600 -0.673 0.000 0.988 138 E CA 0.962 57.081 56.400 -0.467 0.000 0.811 138 E CB 0.021 29.392 29.700 -0.548 0.000 0.746 138 E HN 0.277 nan 8.360 nan 0.000 0.466 139 F N -0.592 119.209 119.950 -0.249 0.000 2.881 139 F HA 0.415 4.947 4.527 0.009 0.000 0.343 139 F C 1.394 177.120 175.800 -0.124 0.000 1.233 139 F CA -0.309 57.606 58.000 -0.142 0.000 1.262 139 F CB 0.071 39.039 39.000 -0.053 0.000 0.980 139 F HN -0.124 nan 8.300 nan 0.000 0.506 140 A N -0.175 122.621 122.820 -0.040 0.000 1.948 140 A HA -0.209 4.117 4.320 0.011 0.000 0.220 140 A C 2.345 179.972 177.584 0.072 0.000 1.177 140 A CA 2.450 54.484 52.037 -0.005 0.000 0.636 140 A CB -0.719 18.252 19.000 -0.047 0.000 0.815 140 A HN 0.387 nan 8.150 nan 0.000 0.449 141 S N -0.836 114.904 115.700 0.066 0.000 2.370 141 S HA -0.099 4.378 4.470 0.011 0.000 0.226 141 S C 0.575 175.248 174.600 0.122 0.000 1.033 141 S CA 1.431 59.677 58.200 0.077 0.000 1.011 141 S CB -0.197 63.038 63.200 0.057 0.000 0.852 141 S HN 0.656 nan 8.310 nan 0.000 0.457 142 D N -0.520 119.993 120.400 0.189 0.000 2.363 142 D HA 0.406 5.053 4.640 0.011 0.000 0.258 142 D C -1.849 174.647 176.300 0.326 0.000 1.259 142 D CA -0.329 53.796 54.000 0.207 0.000 0.921 142 D CB 0.348 41.251 40.800 0.171 0.000 1.201 142 D HN 0.029 nan 8.370 nan 0.000 0.524 143 F N 4.553 124.548 119.950 0.074 0.000 2.769 143 F HA 0.393 4.926 4.527 0.009 0.000 0.358 143 F C -2.416 173.409 175.800 0.042 0.000 1.285 143 F CA -2.061 55.970 58.000 0.052 0.000 1.199 143 F CB 1.013 40.042 39.000 0.048 0.000 1.558 143 F HN 0.065 nan 8.300 nan 0.000 0.583 144 P HA 0.315 nan 4.420 nan 0.000 0.276 144 P C -2.374 174.848 177.300 -0.131 0.000 1.252 144 P CA -1.398 61.672 63.100 -0.049 0.000 0.802 144 P CB 0.939 32.625 31.700 -0.022 0.000 1.035 145 P HA -0.220 nan 4.420 nan 0.000 0.218 145 P C 1.363 178.603 177.300 -0.099 0.000 1.154 145 P CA 1.850 64.902 63.100 -0.079 0.000 0.872 145 P CB -0.027 31.650 31.700 -0.039 0.000 0.790 146 E N -1.519 118.630 120.200 -0.085 0.000 2.106 146 E HA -0.098 4.258 4.350 0.011 0.000 0.192 146 E C 1.780 178.318 176.600 -0.103 0.000 0.984 146 E CA 1.397 57.751 56.400 -0.077 0.000 0.806 146 E CB -0.479 29.188 29.700 -0.054 0.000 0.750 146 E HN 0.298 nan 8.360 nan 0.000 0.458 147 T N 1.008 115.475 114.554 -0.145 0.000 2.942 147 T HA -0.110 4.247 4.350 0.011 0.000 0.265 147 T C 1.758 176.318 174.700 -0.234 0.000 1.062 147 T CA 0.789 62.794 62.100 -0.158 0.000 1.139 147 T CB -0.069 68.703 68.868 -0.161 0.000 0.883 147 T HN 0.149 nan 8.240 nan 0.000 0.468 148 Q N 0.695 120.233 119.800 -0.437 0.000 2.124 148 Q HA -0.045 4.301 4.340 0.011 0.000 0.202 148 Q C 2.480 178.438 176.000 -0.070 0.000 0.977 148 Q CA 1.172 56.751 55.803 -0.374 0.000 0.850 148 Q CB -0.142 28.415 28.738 -0.301 0.000 0.901 148 Q HN 0.360 nan 8.270 nan 0.000 0.429 149 R N 0.400 120.856 120.500 -0.073 0.000 2.075 149 R HA -0.127 4.220 4.340 0.011 0.000 0.232 149 R C 2.195 178.475 176.300 -0.033 0.000 1.126 149 R CA 1.215 57.294 56.100 -0.036 0.000 0.963 149 R CB -0.270 30.002 30.300 -0.047 0.000 0.858 149 R HN 0.264 nan 8.270 nan 0.000 0.435 150 A N 0.011 122.794 122.820 -0.063 0.000 1.883 150 A HA -0.206 4.121 4.320 0.011 0.000 0.217 150 A C 1.893 179.381 177.584 -0.161 0.000 1.186 150 A CA 1.500 53.460 52.037 -0.128 0.000 0.624 150 A CB -1.094 17.804 19.000 -0.170 0.000 0.822 150 A HN 0.580 nan 8.150 nan 0.000 0.444 151 W N -0.446 120.807 121.300 -0.078 0.000 2.358 151 W HA -0.056 4.610 4.660 0.010 0.000 0.303 151 W C 2.789 179.297 176.519 -0.019 0.000 1.208 151 W CA 1.667 58.999 57.345 -0.021 0.000 1.274 151 W CB -0.213 29.282 29.460 0.058 0.000 1.138 151 W HN 0.388 nan 8.180 nan 0.000 0.515 152 A N -0.198 122.733 122.820 0.185 0.000 1.969 152 A HA -0.169 4.157 4.320 0.011 0.000 0.218 152 A C 1.931 179.534 177.584 0.032 0.000 1.169 152 A CA 1.481 53.580 52.037 0.104 0.000 0.635 152 A CB -0.511 18.528 19.000 0.065 0.000 0.810 152 A HN 0.240 nan 8.150 nan 0.000 0.445 153 K N -1.033 119.359 120.400 -0.014 0.000 2.062 153 K HA -0.048 4.279 4.320 0.011 0.000 0.205 153 K C 1.923 178.472 176.600 -0.085 0.000 1.051 153 K CA 1.141 57.394 56.287 -0.057 0.000 0.941 153 K CB -0.286 32.164 32.500 -0.082 0.000 0.719 153 K HN 0.404 nan 8.250 nan 0.000 0.440 154 L N 1.820 122.975 121.223 -0.114 0.000 1.994 154 L HA -0.175 4.172 4.340 0.011 0.000 0.208 154 L C 2.405 179.228 176.870 -0.077 0.000 1.071 154 L CA 1.668 56.413 54.840 -0.157 0.000 0.745 154 L CB -0.589 41.300 42.059 -0.283 0.000 0.892 154 L HN 0.063 nan 8.230 nan 0.000 0.431 155 R N 0.013 120.521 120.500 0.013 0.000 2.113 155 R HA -0.190 4.156 4.340 0.011 0.000 0.244 155 R C 2.111 178.424 176.300 0.021 0.000 1.142 155 R CA 1.873 58.001 56.100 0.046 0.000 0.953 155 R CB -1.290 29.062 30.300 0.087 0.000 0.860 155 R HN 0.578 nan 8.270 nan 0.000 0.438 156 G N 1.144 109.946 108.800 0.003 0.000 2.442 156 G HA2 -0.268 3.698 3.960 0.011 0.000 0.219 156 G HA3 -0.268 3.698 3.960 0.011 0.000 0.219 156 G C 1.469 176.349 174.900 -0.033 0.000 1.141 156 G CA 0.761 45.864 45.100 0.004 0.000 0.763 156 G HN 0.353 nan 8.290 nan 0.000 0.554 157 L N 0.546 121.702 121.223 -0.111 0.000 2.072 157 L HA 0.185 4.532 4.340 0.011 0.000 0.205 157 L C 2.707 179.423 176.870 -0.257 0.000 1.079 157 L CA 1.098 55.786 54.840 -0.253 0.000 0.752 157 L CB -0.373 41.515 42.059 -0.285 0.000 0.906 157 L HN 0.256 nan 8.230 nan 0.000 0.436 158 I N -1.664 118.834 120.570 -0.121 0.000 2.099 158 I HA -0.397 3.780 4.170 0.011 0.000 0.239 158 I C 2.366 178.487 176.117 0.007 0.000 1.066 158 I CA 2.019 63.291 61.300 -0.048 0.000 1.324 158 I CB -0.534 37.468 38.000 0.003 0.000 1.037 158 I HN 0.283 nan 8.210 nan 0.000 0.401 159 Y N 1.350 121.598 120.300 -0.087 0.000 2.165 159 Y HA -0.352 4.204 4.550 0.011 0.000 0.286 159 Y C 2.957 178.800 175.900 -0.095 0.000 1.155 159 Y CA 1.911 59.955 58.100 -0.093 0.000 1.164 159 Y CB -0.022 38.400 38.460 -0.063 0.000 0.978 159 Y HN 0.282 nan 8.280 nan 0.000 0.513 160 S N -1.324 114.339 115.700 -0.062 0.000 2.428 160 S HA -0.189 4.288 4.470 0.011 0.000 0.230 160 S C 1.623 176.213 174.600 -0.017 0.000 1.014 160 S CA 1.200 59.339 58.200 -0.102 0.000 0.957 160 S CB -0.614 62.573 63.200 -0.022 0.000 0.784 160 S HN 0.511 nan 8.310 nan 0.000 0.499 161 H N 1.301 120.280 119.070 -0.152 0.000 2.326 161 H HA 0.162 4.724 4.556 0.011 0.000 0.301 161 H C 2.311 177.520 175.328 -0.199 0.000 1.081 161 H CA 1.311 57.270 56.048 -0.148 0.000 1.334 161 H CB -0.798 28.893 29.762 -0.118 0.000 1.385 161 H HN 0.283 nan 8.280 nan 0.000 0.504 162 V N 0.184 120.002 119.914 -0.161 0.000 2.295 162 V HA -0.251 3.876 4.120 0.011 0.000 0.246 162 V C 2.339 178.262 176.094 -0.284 0.000 1.049 162 V CA 2.258 64.365 62.300 -0.322 0.000 1.024 162 V CB -0.797 30.618 31.823 -0.679 0.000 0.648 162 V HN 0.480 nan 8.190 nan 0.000 0.447 163 T N 0.528 114.809 114.554 -0.455 0.000 2.720 163 T HA -0.204 4.153 4.350 0.011 0.000 0.268 163 T C 2.029 176.628 174.700 -0.167 0.000 1.037 163 T CA 1.729 63.572 62.100 -0.427 0.000 1.144 163 T CB -0.455 68.043 68.868 -0.615 0.000 0.864 163 T HN 0.579 nan 8.240 nan 0.000 0.444 164 A N 1.192 123.934 122.820 -0.131 0.000 1.969 164 A HA 0.212 4.539 4.320 0.011 0.000 0.218 164 A C 2.605 180.154 177.584 -0.059 0.000 1.169 164 A CA 1.701 53.693 52.037 -0.076 0.000 0.635 164 A CB -0.940 18.014 19.000 -0.076 0.000 0.810 164 A HN 0.510 nan 8.150 nan 0.000 0.445 165 A N -1.302 121.477 122.820 -0.070 0.000 1.873 165 A HA -0.078 4.248 4.320 0.011 0.000 0.215 165 A C 2.071 179.630 177.584 -0.042 0.000 1.186 165 A CA 1.450 53.444 52.037 -0.071 0.000 0.616 165 A CB -0.854 18.086 19.000 -0.101 0.000 0.823 165 A HN 0.574 nan 8.150 nan 0.000 0.442 166 Y N -0.292 119.916 120.300 -0.154 0.000 2.165 166 Y HA -0.245 4.311 4.550 0.011 0.000 0.286 166 Y C 2.514 178.427 175.900 0.021 0.000 1.155 166 Y CA 2.089 60.130 58.100 -0.097 0.000 1.164 166 Y CB -0.042 38.267 38.460 -0.251 0.000 0.978 166 Y HN 0.264 nan 8.280 nan 0.000 0.513 167 K N 0.556 121.033 120.400 0.129 0.000 2.288 167 K HA -0.164 4.163 4.320 0.011 0.000 0.201 167 K C 1.874 178.505 176.600 0.053 0.000 1.048 167 K CA 1.226 57.571 56.287 0.097 0.000 0.956 167 K CB -0.048 32.481 32.500 0.049 0.000 0.746 167 K HN 0.372 nan 8.250 nan 0.000 0.461 168 E N -0.205 120.005 120.200 0.017 0.000 2.072 168 E HA -0.119 4.238 4.350 0.011 0.000 0.191 168 E C 1.174 177.774 176.600 0.000 0.000 0.985 168 E CA 1.385 57.781 56.400 -0.007 0.000 0.801 168 E CB 0.189 29.868 29.700 -0.036 0.000 0.750 168 E HN 0.191 nan 8.360 nan 0.000 0.452 169 V N -2.200 117.716 119.914 0.003 0.000 3.577 169 V HA 0.429 4.556 4.120 0.011 0.000 0.294 169 V C 0.826 176.947 176.094 0.046 0.000 1.317 169 V CA 0.352 62.654 62.300 0.004 0.000 1.169 169 V CB -0.285 31.520 31.823 -0.030 0.000 1.011 169 V HN 0.310 nan 8.190 nan 0.000 0.426 170 G N -0.445 108.401 108.800 0.078 0.000 2.291 170 G HA2 -0.285 3.682 3.960 0.011 0.000 0.271 170 G HA3 -0.285 3.682 3.960 0.011 0.000 0.271 170 G C -0.087 174.891 174.900 0.129 0.000 1.099 170 G CA 0.223 45.372 45.100 0.082 0.000 0.919 170 G HN 0.799 nan 8.290 nan 0.000 0.496 171 W N 0.000 121.322 121.300 0.036 0.000 2.388 171 W HA 0.000 4.667 4.660 0.012 0.000 0.303 171 W CA 0.000 57.397 57.345 0.087 0.000 1.226 171 W CB 0.000 29.587 29.460 0.212 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535