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 1wdj_1_B DATA FIRST_RESID 36 DATA SEQUENCE LWVSPTGGES GRRSLQLAYQ LARWNEERGL GVVFDSSTGF KFPDGSILSP DATA SEQUENCE DAAFVERGAW EALSEAEREG FPPLAPKAVF EVRSASQDPE ELRAKMGIYL DATA SEQUENCE RNGVLLGVLV DPYARAVEVF RPGKPPLRLE GVERVSLDPE LPGFALSLPP DATA SEQUENCE LW 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.932 176.870 0.103 0.000 1.165 36 L CA 0.000 54.885 54.840 0.075 0.000 0.813 36 L CB 0.000 42.105 42.059 0.076 0.000 0.961 37 W N 2.023 123.318 121.300 -0.008 0.000 2.489 37 W HA 0.601 5.261 4.660 -0.000 0.000 0.327 37 W C -0.704 175.817 176.519 0.003 0.000 1.436 37 W CA 0.370 57.713 57.345 -0.003 0.000 1.315 37 W CB 0.611 30.073 29.460 0.002 0.000 1.373 37 W HN 0.455 nan 8.180 nan 0.000 0.557 38 V N 5.792 125.411 119.914 -0.491 0.000 2.680 38 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 38 V C -0.316 175.381 176.094 -0.661 0.000 1.052 38 V CA -1.047 61.012 62.300 -0.402 0.000 0.908 38 V CB 1.823 33.519 31.823 -0.212 0.000 1.001 38 V HN 0.404 nan 8.190 nan 0.000 0.431 39 S N 3.340 118.785 115.700 -0.425 0.000 2.500 39 S HA 0.575 5.044 4.470 -0.000 0.000 0.301 39 S C -2.110 172.411 174.600 -0.133 0.000 1.092 39 S CA -1.455 56.536 58.200 -0.349 0.000 1.030 39 S CB 2.153 65.194 63.200 -0.265 0.000 1.031 39 S HN 0.546 nan 8.310 nan 0.000 0.483 40 P HA 0.006 nan 4.420 nan 0.000 0.223 40 P C 0.802 178.108 177.300 0.010 0.000 1.151 40 P CA 0.922 64.008 63.100 -0.023 0.000 0.787 40 P CB 0.019 31.707 31.700 -0.020 0.000 0.788 41 T N -4.499 110.058 114.554 0.005 0.000 3.223 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.259 41 T C 0.885 175.615 174.700 0.050 0.000 1.015 41 T CA -0.447 61.675 62.100 0.037 0.000 0.908 41 T CB -0.241 68.655 68.868 0.046 0.000 1.054 41 T HN -0.059 nan 8.240 nan 0.000 0.567 42 G N 0.181 109.005 108.800 0.040 0.000 2.537 42 G HA2 0.532 4.492 3.960 -0.000 0.000 0.297 42 G HA3 0.532 4.492 3.960 -0.000 0.000 0.297 42 G C 1.044 175.984 174.900 0.067 0.000 1.310 42 G CA -0.379 44.760 45.100 0.066 0.000 1.027 42 G HN 0.218 nan 8.290 nan 0.000 0.505 43 G N -0.582 108.263 108.800 0.075 0.000 2.480 43 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.216 43 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.216 43 G C 1.444 176.383 174.900 0.064 0.000 1.200 43 G CA 1.205 46.344 45.100 0.066 0.000 0.782 43 G HN 0.520 nan 8.290 nan 0.000 0.554 44 E N 0.852 121.096 120.200 0.074 0.000 2.070 44 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 44 E C 2.971 179.617 176.600 0.077 0.000 1.004 44 E CA 1.314 57.762 56.400 0.079 0.000 0.805 44 E CB -0.504 29.260 29.700 0.106 0.000 0.744 44 E HN 0.351 nan 8.360 nan 0.000 0.451 45 S N 0.113 115.861 115.700 0.080 0.000 2.368 45 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 45 S C 2.018 176.659 174.600 0.069 0.000 1.030 45 S CA 1.147 59.394 58.200 0.079 0.000 0.999 45 S CB -0.498 62.743 63.200 0.069 0.000 0.844 45 S HN 0.479 nan 8.310 nan 0.000 0.459 46 G N 1.514 110.351 108.800 0.062 0.000 2.418 46 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 46 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 46 G C 1.345 176.275 174.900 0.049 0.000 1.158 46 G CA 0.760 45.894 45.100 0.056 0.000 0.771 46 G HN 0.452 nan 8.290 nan 0.000 0.545 47 R N 0.265 120.793 120.500 0.046 0.000 2.081 47 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 47 R C 2.699 179.020 176.300 0.035 0.000 1.131 47 R CA 1.017 57.138 56.100 0.034 0.000 0.960 47 R CB -0.222 30.098 30.300 0.034 0.000 0.856 47 R HN 0.258 nan 8.270 nan 0.000 0.436 48 R N 0.111 120.638 120.500 0.046 0.000 2.062 48 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 48 R C 2.523 178.853 176.300 0.050 0.000 1.128 48 R CA 1.674 57.802 56.100 0.045 0.000 0.960 48 R CB -0.277 30.056 30.300 0.055 0.000 0.855 48 R HN 0.361 nan 8.270 nan 0.000 0.432 49 S N 1.443 117.180 115.700 0.061 0.000 2.382 49 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 49 S C 2.065 176.698 174.600 0.054 0.000 1.027 49 S CA 0.976 59.215 58.200 0.065 0.000 0.991 49 S CB -0.461 62.788 63.200 0.081 0.000 0.823 49 S HN 0.284 nan 8.310 nan 0.000 0.469 50 L N 0.893 122.148 121.223 0.053 0.000 2.083 50 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 50 L C 2.781 179.700 176.870 0.081 0.000 1.083 50 L CA 1.735 56.609 54.840 0.056 0.000 0.752 50 L CB -0.516 41.565 42.059 0.036 0.000 0.899 50 L HN 0.250 nan 8.230 nan 0.000 0.433 51 Q N -0.153 119.684 119.800 0.062 0.000 2.084 51 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 51 Q C 2.133 178.191 176.000 0.097 0.000 0.978 51 Q CA 2.246 58.102 55.803 0.088 0.000 0.844 51 Q CB -0.458 28.298 28.738 0.030 0.000 0.898 51 Q HN 0.645 nan 8.270 nan 0.000 0.426 52 L N -0.663 120.577 121.223 0.029 0.000 2.005 52 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 52 L C 2.074 178.894 176.870 -0.083 0.000 1.072 52 L CA 1.537 56.355 54.840 -0.037 0.000 0.744 52 L CB -0.567 41.465 42.059 -0.046 0.000 0.895 52 L HN 0.284 nan 8.230 nan 0.000 0.433 53 A N -0.769 122.023 122.820 -0.046 0.000 1.908 53 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 53 A C 2.189 179.761 177.584 -0.020 0.000 1.181 53 A CA 1.986 53.989 52.037 -0.058 0.000 0.627 53 A CB -1.244 17.763 19.000 0.012 0.000 0.818 53 A HN 0.697 nan 8.150 nan 0.000 0.445 54 Y N 0.745 121.015 120.300 -0.050 0.000 2.114 54 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 54 Y C 2.407 178.299 175.900 -0.012 0.000 1.165 54 Y CA 2.320 60.401 58.100 -0.031 0.000 1.148 54 Y CB -0.719 37.728 38.460 -0.021 0.000 0.972 54 Y HN 0.483 nan 8.280 nan 0.000 0.504 55 Q N -0.584 119.035 119.800 -0.301 0.000 2.050 55 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 55 Q C 2.277 178.196 176.000 -0.134 0.000 0.980 55 Q CA 1.752 57.401 55.803 -0.255 0.000 0.840 55 Q CB -0.477 28.267 28.738 0.009 0.000 0.898 55 Q HN 0.523 nan 8.270 nan 0.000 0.424 56 L N 0.703 121.783 121.223 -0.239 0.000 2.042 56 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 56 L C 2.151 178.894 176.870 -0.211 0.000 1.076 56 L CA 2.126 56.670 54.840 -0.494 0.000 0.749 56 L CB -0.710 41.046 42.059 -0.505 0.000 0.893 56 L HN 0.138 nan 8.230 nan 0.000 0.432 57 A N -0.636 122.082 122.820 -0.170 0.000 1.930 57 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 57 A C 2.519 180.017 177.584 -0.144 0.000 1.175 57 A CA 1.560 53.520 52.037 -0.128 0.000 0.627 57 A CB -0.617 18.333 19.000 -0.085 0.000 0.815 57 A HN 0.502 nan 8.150 nan 0.000 0.443 58 R N -1.621 118.754 120.500 -0.208 0.000 2.081 58 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 58 R C 2.006 178.266 176.300 -0.066 0.000 1.131 58 R CA 2.006 57.995 56.100 -0.184 0.000 0.960 58 R CB -0.444 29.643 30.300 -0.355 0.000 0.856 58 R HN 0.730 nan 8.270 nan 0.000 0.436 59 W N 1.617 122.794 121.300 -0.205 0.000 2.355 59 W HA -0.145 4.515 4.660 -0.000 0.000 0.309 59 W C 1.791 178.213 176.519 -0.162 0.000 1.206 59 W CA 1.728 58.980 57.345 -0.154 0.000 1.284 59 W CB -0.697 28.622 29.460 -0.234 0.000 1.145 59 W HN 0.105 nan 8.180 nan 0.000 0.502 60 N N 0.505 118.941 118.700 -0.439 0.000 2.223 60 N HA -0.264 4.476 4.740 -0.000 0.000 0.185 60 N C 1.801 177.057 175.510 -0.424 0.000 1.016 60 N CA 1.604 54.264 53.050 -0.649 0.000 0.863 60 N CB -0.393 37.925 38.487 -0.282 0.000 0.983 60 N HN 0.485 nan 8.380 nan 0.000 0.429 61 E N 0.427 120.466 120.200 -0.268 0.000 2.110 61 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 61 E C 1.287 177.771 176.600 -0.193 0.000 0.988 61 E CA 1.103 57.389 56.400 -0.189 0.000 0.804 61 E CB 0.171 29.799 29.700 -0.121 0.000 0.745 61 E HN 0.301 nan 8.360 nan 0.000 0.458 62 E N -0.125 119.941 120.200 -0.224 0.000 2.170 62 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 62 E C 2.017 178.479 176.600 -0.230 0.000 0.981 62 E CA 0.532 56.824 56.400 -0.179 0.000 0.830 62 E CB 0.159 29.789 29.700 -0.117 0.000 0.775 62 E HN 0.201 nan 8.360 nan 0.000 0.470 63 R N -0.554 119.701 120.500 -0.408 0.000 2.195 63 R HA 0.135 4.475 4.340 -0.000 0.000 0.197 63 R C 1.225 177.332 176.300 -0.321 0.000 0.990 63 R CA 0.734 56.596 56.100 -0.398 0.000 1.048 63 R CB -0.345 29.572 30.300 -0.638 0.000 0.997 63 R HN 0.217 nan 8.270 nan 0.000 0.502 64 G N 2.204 110.790 108.800 -0.357 0.000 2.341 64 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.292 64 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.292 64 G C 0.687 175.505 174.900 -0.136 0.000 1.021 64 G CA 0.561 45.529 45.100 -0.220 0.000 0.905 64 G HN 0.305 nan 8.290 nan 0.000 0.508 65 L N -1.014 120.131 121.223 -0.129 0.000 2.492 65 L HA 0.381 4.721 4.340 -0.000 0.000 0.223 65 L C 1.765 178.745 176.870 0.183 0.000 1.132 65 L CA 0.921 55.804 54.840 0.073 0.000 0.850 65 L CB -0.172 41.976 42.059 0.148 0.000 0.966 65 L HN 0.562 nan 8.230 nan 0.000 0.454 66 G N -1.150 107.702 108.800 0.086 0.000 2.677 66 G HA2 0.502 4.462 3.960 -0.000 0.000 0.283 66 G HA3 0.502 4.462 3.960 -0.000 0.000 0.283 66 G C -1.738 172.947 174.900 -0.358 0.000 1.221 66 G CA -0.333 44.592 45.100 -0.292 0.000 0.851 66 G HN -0.306 nan 8.290 nan 0.000 0.504 67 V N 0.095 119.650 119.914 -0.598 0.000 2.656 67 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 67 V C -0.395 175.319 176.094 -0.634 0.000 1.051 67 V CA -0.650 61.237 62.300 -0.687 0.000 0.893 67 V CB 1.559 32.719 31.823 -1.105 0.000 0.999 67 V HN 0.582 nan 8.190 nan 0.000 0.426 68 V N 4.727 124.282 119.914 -0.599 0.000 2.581 68 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 68 V C -0.751 174.983 176.094 -0.600 0.000 1.041 68 V CA -0.450 61.664 62.300 -0.311 0.000 0.907 68 V CB 1.635 33.413 31.823 -0.074 0.000 0.994 68 V HN 0.681 nan 8.190 nan 0.000 0.442 69 F N 1.866 121.834 119.950 0.031 0.000 2.579 69 F HA 0.604 5.130 4.527 -0.000 0.000 0.324 69 F C 0.191 176.048 175.800 0.095 0.000 1.058 69 F CA -1.239 56.799 58.000 0.063 0.000 0.944 69 F CB 1.252 40.357 39.000 0.175 0.000 1.245 69 F HN 0.642 nan 8.300 nan 0.000 0.477 70 D N -1.069 119.479 120.400 0.246 0.000 2.466 70 D HA 0.178 4.818 4.640 -0.000 0.000 0.262 70 D C 1.025 177.446 176.300 0.202 0.000 1.177 70 D CA -0.374 53.731 54.000 0.175 0.000 1.035 70 D CB 0.491 41.356 40.800 0.108 0.000 1.105 70 D HN 0.438 nan 8.370 nan 0.000 0.551 71 S N -0.896 114.897 115.700 0.155 0.000 2.493 71 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 71 S C 1.600 176.284 174.600 0.140 0.000 0.991 71 S CA 0.960 59.250 58.200 0.151 0.000 0.957 71 S CB -0.577 62.694 63.200 0.117 0.000 0.756 71 S HN 0.388 nan 8.310 nan 0.000 0.521 72 S N 1.096 116.874 115.700 0.130 0.000 2.458 72 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 72 S C 0.715 175.382 174.600 0.112 0.000 1.019 72 S CA 0.257 58.525 58.200 0.112 0.000 0.937 72 S CB -0.282 62.979 63.200 0.102 0.000 0.788 72 S HN 0.665 nan 8.310 nan 0.000 0.511 73 T N 2.546 117.171 114.554 0.118 0.000 2.908 73 T HA 0.372 4.722 4.350 -0.000 0.000 0.301 73 T C 0.403 175.061 174.700 -0.070 0.000 1.019 73 T CA 0.011 62.116 62.100 0.009 0.000 1.152 73 T CB 0.818 69.641 68.868 -0.074 0.000 0.966 73 T HN 0.275 nan 8.240 nan 0.000 0.540 74 G N 1.604 110.316 108.800 -0.147 0.000 2.379 74 G HA2 0.642 4.602 3.960 -0.000 0.000 0.327 74 G HA3 0.642 4.602 3.960 -0.000 0.000 0.327 74 G C -1.194 173.474 174.900 -0.388 0.000 1.145 74 G CA -0.684 44.210 45.100 -0.343 0.000 0.905 74 G HN 0.558 nan 8.290 nan 0.000 0.466 75 F N 0.231 120.161 119.950 -0.035 0.000 2.508 75 F HA 0.486 5.012 4.527 -0.000 0.000 0.325 75 F C 0.524 176.321 175.800 -0.005 0.000 1.090 75 F CA -0.888 57.091 58.000 -0.035 0.000 0.945 75 F CB 2.823 41.724 39.000 -0.165 0.000 1.156 75 F HN 0.241 nan 8.300 nan 0.000 0.463 76 K N 3.588 124.064 120.400 0.126 0.000 2.268 76 K HA 0.386 4.706 4.320 -0.000 0.000 0.276 76 K C -1.209 175.395 176.600 0.007 0.000 1.080 76 K CA -0.304 56.061 56.287 0.129 0.000 0.910 76 K CB 0.315 32.897 32.500 0.136 0.000 1.163 76 K HN 0.415 nan 8.250 nan 0.000 0.465 77 F N 4.781 124.787 119.950 0.093 0.000 2.380 77 F HA 0.223 4.750 4.527 -0.000 0.000 0.325 77 F C -1.171 174.660 175.800 0.051 0.000 1.136 77 F CA -2.057 55.987 58.000 0.074 0.000 1.171 77 F CB 0.653 39.687 39.000 0.057 0.000 1.230 77 F HN 0.557 nan 8.300 nan 0.000 0.554 78 P HA -0.212 nan 4.420 nan 0.000 0.217 78 P C 0.741 178.104 177.300 0.106 0.000 1.148 78 P CA 1.683 64.847 63.100 0.107 0.000 0.834 78 P CB -0.034 31.725 31.700 0.098 0.000 0.783 79 D N -1.894 118.587 120.400 0.134 0.000 2.338 79 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 79 D C 1.475 177.821 176.300 0.076 0.000 1.095 79 D CA 0.697 54.747 54.000 0.083 0.000 0.888 79 D CB -0.926 39.907 40.800 0.056 0.000 0.899 79 D HN 0.262 nan 8.370 nan 0.000 0.525 80 G N 0.287 109.146 108.800 0.098 0.000 2.363 80 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.238 80 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.238 80 G C 0.548 175.505 174.900 0.095 0.000 1.062 80 G CA 0.498 45.648 45.100 0.084 0.000 0.629 80 G HN 0.853 nan 8.290 nan 0.000 0.514 81 S N 1.293 117.050 115.700 0.095 0.000 2.600 81 S HA 0.660 5.130 4.470 -0.000 0.000 0.265 81 S C 0.315 174.996 174.600 0.135 0.000 1.325 81 S CA -0.358 57.885 58.200 0.071 0.000 1.002 81 S CB 1.361 64.561 63.200 0.000 0.000 0.921 81 S HN 0.595 nan 8.310 nan 0.000 0.554 82 I N 1.699 122.299 120.570 0.050 0.000 2.377 82 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 82 I C -0.251 175.874 176.117 0.013 0.000 0.987 82 I CA -0.585 60.718 61.300 0.005 0.000 1.185 82 I CB 0.722 38.573 38.000 -0.249 0.000 1.341 82 I HN 0.672 nan 8.210 nan 0.000 0.455 83 L N 4.119 125.444 121.223 0.171 0.000 2.388 83 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 83 L C -0.109 176.926 176.870 0.276 0.000 0.998 83 L CA -0.525 54.379 54.840 0.108 0.000 0.817 83 L CB 2.326 44.302 42.059 -0.139 0.000 1.338 83 L HN 0.537 nan 8.230 nan 0.000 0.414 84 S N 3.084 118.903 115.700 0.199 0.000 2.664 84 S HA 0.528 4.998 4.470 -0.000 0.000 0.262 84 S C -2.419 172.334 174.600 0.256 0.000 1.229 84 S CA -1.121 57.227 58.200 0.246 0.000 1.151 84 S CB 0.811 64.077 63.200 0.110 0.000 1.054 84 S HN 0.366 nan 8.310 nan 0.000 0.483 85 P HA 0.332 nan 4.420 nan 0.000 0.277 85 P C 0.020 177.451 177.300 0.219 0.000 1.276 85 P CA -0.216 63.031 63.100 0.244 0.000 0.788 85 P CB 0.740 32.520 31.700 0.132 0.000 1.114 86 D N -1.223 119.295 120.400 0.198 0.000 2.277 86 D HA 0.178 4.818 4.640 -0.000 0.000 0.208 86 D C 0.567 176.975 176.300 0.180 0.000 0.962 86 D CA 1.039 55.144 54.000 0.175 0.000 0.865 86 D CB 0.253 41.148 40.800 0.158 0.000 0.939 86 D HN 0.470 nan 8.370 nan 0.000 0.510 87 A N -0.437 122.521 122.820 0.231 0.000 2.605 87 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 87 A C -1.664 176.122 177.584 0.336 0.000 1.062 87 A CA -0.188 51.983 52.037 0.224 0.000 0.682 87 A CB 1.547 20.563 19.000 0.026 0.000 1.278 87 A HN 0.044 nan 8.150 nan 0.000 0.410 88 A N 0.329 123.364 122.820 0.357 0.000 2.549 88 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 88 A C -1.558 176.293 177.584 0.445 0.000 1.061 88 A CA -0.384 51.850 52.037 0.328 0.000 0.690 88 A CB 1.087 20.121 19.000 0.056 0.000 1.287 88 A HN 1.984 nan 8.150 nan 0.000 0.402 89 F N 2.185 122.263 119.950 0.214 0.000 2.518 89 F HA 0.681 5.208 4.527 -0.000 0.000 0.323 89 F C -1.255 174.642 175.800 0.162 0.000 1.129 89 F CA -0.604 57.522 58.000 0.209 0.000 0.920 89 F CB 1.855 40.986 39.000 0.217 0.000 1.160 89 F HN 0.399 nan 8.300 nan 0.000 0.440 90 V N 5.452 125.037 119.914 -0.547 0.000 2.495 90 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 90 V C -0.286 175.358 176.094 -0.750 0.000 1.031 90 V CA -0.960 61.109 62.300 -0.386 0.000 0.871 90 V CB 1.658 33.498 31.823 0.028 0.000 0.988 90 V HN 0.744 nan 8.190 nan 0.000 0.432 91 E N 2.807 122.783 120.200 -0.373 0.000 2.452 91 E HA -0.002 4.348 4.350 -0.000 0.000 0.261 91 E C 1.180 177.753 176.600 -0.045 0.000 0.987 91 E CA 0.063 56.384 56.400 -0.131 0.000 0.926 91 E CB 0.832 30.595 29.700 0.105 0.000 0.934 91 E HN 0.541 nan 8.360 nan 0.000 0.452 92 R N 3.010 123.507 120.500 -0.004 0.000 2.113 92 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 92 R C 2.023 178.398 176.300 0.124 0.000 1.142 92 R CA 2.128 58.270 56.100 0.070 0.000 0.953 92 R CB -0.567 29.768 30.300 0.059 0.000 0.860 92 R HN 0.733 nan 8.270 nan 0.000 0.438 93 G N -0.490 108.366 108.800 0.093 0.000 2.442 93 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 93 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 93 G C 1.504 176.451 174.900 0.080 0.000 1.141 93 G CA 0.806 45.953 45.100 0.078 0.000 0.763 93 G HN 0.530 nan 8.290 nan 0.000 0.554 94 A N 0.130 123.009 122.820 0.098 0.000 1.873 94 A HA -0.012 4.307 4.320 -0.000 0.000 0.215 94 A C 2.190 179.857 177.584 0.138 0.000 1.186 94 A CA 1.398 53.492 52.037 0.095 0.000 0.616 94 A CB -0.801 18.255 19.000 0.093 0.000 0.823 94 A HN 0.577 nan 8.150 nan 0.000 0.442 95 W N 1.131 122.428 121.300 -0.005 0.000 2.355 95 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 95 W C 1.726 178.254 176.519 0.015 0.000 1.206 95 W CA 1.884 59.243 57.345 0.023 0.000 1.284 95 W CB -0.149 29.332 29.460 0.035 0.000 1.145 95 W HN 0.539 nan 8.180 nan 0.000 0.502 96 E N 0.219 120.444 120.200 0.040 0.000 2.204 96 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 96 E C 2.170 178.700 176.600 -0.118 0.000 0.990 96 E CA 1.038 57.399 56.400 -0.064 0.000 0.821 96 E CB -0.347 29.367 29.700 0.023 0.000 0.750 96 E HN 0.232 nan 8.360 nan 0.000 0.477 97 A N 0.976 123.745 122.820 -0.086 0.000 2.168 97 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 97 A C 1.086 178.588 177.584 -0.137 0.000 1.152 97 A CA 0.272 52.259 52.037 -0.083 0.000 0.716 97 A CB -0.200 18.775 19.000 -0.041 0.000 0.794 97 A HN 0.059 nan 8.150 nan 0.000 0.465 98 L N 1.114 122.193 121.223 -0.240 0.000 2.395 98 L HA 0.269 4.609 4.340 -0.000 0.000 0.269 98 L C 0.981 177.680 176.870 -0.284 0.000 1.133 98 L CA -0.507 54.155 54.840 -0.296 0.000 0.812 98 L CB 1.340 43.106 42.059 -0.489 0.000 1.125 98 L HN 0.377 nan 8.230 nan 0.000 0.452 99 S N 0.291 115.865 115.700 -0.210 0.000 2.645 99 S HA 0.081 4.550 4.470 -0.000 0.000 0.266 99 S C 0.879 175.365 174.600 -0.189 0.000 1.258 99 S CA -0.464 57.636 58.200 -0.166 0.000 0.990 99 S CB 1.449 64.581 63.200 -0.113 0.000 0.967 99 S HN 0.771 nan 8.310 nan 0.000 0.556 100 E N 1.106 121.224 120.200 -0.137 0.000 2.070 100 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 100 E C 2.115 178.653 176.600 -0.104 0.000 1.004 100 E CA 1.431 57.762 56.400 -0.114 0.000 0.805 100 E CB -0.717 28.940 29.700 -0.071 0.000 0.744 100 E HN 0.821 nan 8.360 nan 0.000 0.451 101 A N 0.949 123.713 122.820 -0.092 0.000 1.908 101 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 101 A C 1.965 179.490 177.584 -0.098 0.000 1.181 101 A CA 1.855 53.842 52.037 -0.083 0.000 0.627 101 A CB -0.608 18.350 19.000 -0.070 0.000 0.818 101 A HN 0.409 nan 8.150 nan 0.000 0.445 102 E N -0.626 119.502 120.200 -0.121 0.000 2.110 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 102 E C 2.299 178.810 176.600 -0.148 0.000 0.988 102 E CA 1.052 57.376 56.400 -0.127 0.000 0.804 102 E CB -0.144 29.469 29.700 -0.145 0.000 0.745 102 E HN 0.570 nan 8.360 nan 0.000 0.458 103 R N 0.583 120.950 120.500 -0.222 0.000 2.115 103 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 103 R C 2.078 178.408 176.300 0.051 0.000 1.100 103 R CA 0.677 56.667 56.100 -0.183 0.000 0.980 103 R CB -0.003 30.101 30.300 -0.328 0.000 0.875 103 R HN 0.094 nan 8.270 nan 0.000 0.445 104 E N 0.486 120.674 120.200 -0.021 0.000 2.106 104 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 104 E C 1.254 177.804 176.600 -0.084 0.000 0.984 104 E CA 0.957 57.344 56.400 -0.021 0.000 0.806 104 E CB -0.168 29.504 29.700 -0.047 0.000 0.750 104 E HN 0.328 nan 8.360 nan 0.000 0.458 105 G N -0.297 108.427 108.800 -0.127 0.000 2.543 105 G HA2 0.322 4.282 3.960 -0.000 0.000 0.267 105 G HA3 0.322 4.282 3.960 -0.000 0.000 0.267 105 G C -0.512 174.278 174.900 -0.184 0.000 1.406 105 G CA -0.772 44.174 45.100 -0.257 0.000 1.048 105 G HN 0.026 nan 8.290 nan 0.000 0.548 106 F N 1.251 121.156 119.950 -0.076 0.000 2.519 106 F HA 0.206 4.733 4.527 -0.000 0.000 0.375 106 F C -1.624 174.109 175.800 -0.111 0.000 1.084 106 F CA -1.418 56.502 58.000 -0.133 0.000 1.147 106 F CB 0.623 39.583 39.000 -0.067 0.000 1.088 106 F HN 0.034 nan 8.300 nan 0.000 0.555 107 P HA -0.066 nan 4.420 nan 0.000 0.261 107 P C -2.266 175.081 177.300 0.078 0.000 1.183 107 P CA -0.841 62.299 63.100 0.066 0.000 0.761 107 P CB 0.051 31.853 31.700 0.169 0.000 0.785 108 P HA 0.097 nan 4.420 nan 0.000 0.225 108 P C -0.669 176.608 177.300 -0.039 0.000 1.813 108 P CA 0.503 63.603 63.100 -0.000 0.000 1.013 108 P CB -0.301 31.398 31.700 -0.002 0.000 1.961 109 L N -1.723 119.437 121.223 -0.104 0.000 2.794 109 L HA 0.829 5.169 4.340 -0.000 0.000 0.261 109 L C -1.732 174.887 176.870 -0.418 0.000 0.989 109 L CA -1.411 53.334 54.840 -0.158 0.000 0.900 109 L CB 1.553 43.584 42.059 -0.046 0.000 1.473 109 L HN -0.095 nan 8.230 nan 0.000 0.414 110 A N 2.022 124.638 122.820 -0.340 0.000 2.269 110 A HA 0.781 5.101 4.320 -0.000 0.000 0.302 110 A C -2.426 175.018 177.584 -0.233 0.000 1.266 110 A CA -1.418 50.396 52.037 -0.372 0.000 0.894 110 A CB -0.273 18.754 19.000 0.046 0.000 1.147 110 A HN 0.596 nan 8.150 nan 0.000 0.537 111 P HA 0.042 nan 4.420 nan 0.000 0.266 111 P C 0.852 178.107 177.300 -0.075 0.000 1.195 111 P CA -0.136 62.788 63.100 -0.293 0.000 0.768 111 P CB 0.710 32.076 31.700 -0.556 0.000 0.838 112 K N 2.275 122.698 120.400 0.038 0.000 2.113 112 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 112 K C 0.281 176.941 176.600 0.099 0.000 1.047 112 K CA 1.390 57.754 56.287 0.128 0.000 0.928 112 K CB -0.074 32.598 32.500 0.286 0.000 0.716 112 K HN 0.581 nan 8.250 nan 0.000 0.446 113 A N 0.478 123.375 122.820 0.129 0.000 2.422 113 A HA 0.530 4.850 4.320 -0.000 0.000 0.302 113 A C -1.079 176.461 177.584 -0.074 0.000 1.041 113 A CA -0.717 51.315 52.037 -0.008 0.000 0.708 113 A CB 1.790 20.822 19.000 0.053 0.000 1.257 113 A HN 0.107 nan 8.150 nan 0.000 0.414 114 V N -1.001 118.720 119.914 -0.320 0.000 2.876 114 V HA 0.949 5.069 4.120 -0.000 0.000 0.312 114 V C -1.288 174.549 176.094 -0.428 0.000 1.085 114 V CA -0.997 61.115 62.300 -0.314 0.000 0.945 114 V CB 1.473 32.875 31.823 -0.702 0.000 1.017 114 V HN 0.678 nan 8.190 nan 0.000 0.428 115 F N 1.260 121.159 119.950 -0.086 0.000 2.540 115 F HA 0.782 5.309 4.527 -0.000 0.000 0.317 115 F C 0.187 176.002 175.800 0.025 0.000 1.104 115 F CA -0.459 57.539 58.000 -0.003 0.000 0.913 115 F CB 2.324 41.350 39.000 0.043 0.000 1.170 115 F HN 0.514 nan 8.300 nan 0.000 0.450 116 E N 2.507 122.831 120.200 0.206 0.000 2.224 116 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 116 E C -1.320 175.389 176.600 0.181 0.000 0.878 116 E CA -0.630 55.876 56.400 0.176 0.000 0.759 116 E CB 2.946 32.733 29.700 0.144 0.000 1.164 116 E HN 0.274 nan 8.360 nan 0.000 0.414 117 V N 3.510 123.523 119.914 0.166 0.000 2.334 117 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 117 V C 0.652 176.836 176.094 0.149 0.000 1.016 117 V CA -0.727 61.667 62.300 0.157 0.000 0.832 117 V CB 1.250 33.155 31.823 0.136 0.000 0.999 117 V HN 0.452 nan 8.190 nan 0.000 0.439 118 R N 3.572 124.170 120.500 0.163 0.000 2.538 118 R HA 0.180 4.519 4.340 -0.000 0.000 0.282 118 R C 0.288 176.749 176.300 0.267 0.000 1.009 118 R CA 0.226 56.436 56.100 0.184 0.000 1.063 118 R CB 0.579 30.998 30.300 0.199 0.000 0.945 118 R HN 0.847 nan 8.270 nan 0.000 0.414 119 S N 2.871 118.700 115.700 0.216 0.000 2.537 119 S HA 0.390 4.860 4.470 -0.000 0.000 0.301 119 S C 1.118 175.783 174.600 0.109 0.000 1.092 119 S CA -0.398 57.955 58.200 0.255 0.000 1.048 119 S CB 2.026 65.296 63.200 0.117 0.000 1.053 119 S HN 0.684 nan 8.310 nan 0.000 0.501 120 A N 2.300 125.086 122.820 -0.057 0.000 2.023 120 A HA -0.172 4.148 4.320 -0.000 0.000 0.223 120 A C 2.232 179.680 177.584 -0.226 0.000 1.180 120 A CA 2.432 54.214 52.037 -0.425 0.000 0.659 120 A CB -1.504 17.227 19.000 -0.448 0.000 0.817 120 A HN 1.192 nan 8.150 nan 0.000 0.466 121 S N -1.077 114.531 115.700 -0.153 0.000 2.595 121 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 121 S C 0.641 175.175 174.600 -0.110 0.000 0.974 121 S CA 0.487 58.592 58.200 -0.159 0.000 0.942 121 S CB -0.310 62.770 63.200 -0.201 0.000 0.766 121 S HN 0.701 nan 8.310 nan 0.000 0.536 122 Q N 1.847 121.601 119.800 -0.076 0.000 2.353 122 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 122 Q C -1.367 174.610 176.000 -0.039 0.000 1.045 122 Q CA -0.935 54.840 55.803 -0.046 0.000 0.811 122 Q CB 1.565 30.296 28.738 -0.011 0.000 1.305 122 Q HN 0.447 nan 8.270 nan 0.000 0.447 123 D N 1.860 122.240 120.400 -0.035 0.000 2.210 123 D HA 0.148 4.787 4.640 -0.000 0.000 0.249 123 D C -2.065 174.232 176.300 -0.004 0.000 1.078 123 D CA -1.709 52.276 54.000 -0.026 0.000 0.875 123 D CB 1.682 42.464 40.800 -0.029 0.000 1.175 123 D HN 0.103 nan 8.370 nan 0.000 0.440 124 P HA -0.230 nan 4.420 nan 0.000 0.216 124 P C 1.191 178.507 177.300 0.027 0.000 1.167 124 P CA 1.419 64.540 63.100 0.035 0.000 0.914 124 P CB 0.253 31.977 31.700 0.040 0.000 0.793 125 E N -0.578 119.631 120.200 0.015 0.000 2.209 125 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 125 E C 1.985 178.575 176.600 -0.016 0.000 0.993 125 E CA 0.972 57.377 56.400 0.008 0.000 0.819 125 E CB -0.550 29.152 29.700 0.002 0.000 0.745 125 E HN 0.504 nan 8.360 nan 0.000 0.477 126 E N 0.477 120.662 120.200 -0.025 0.000 2.031 126 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 126 E C 2.259 178.819 176.600 -0.066 0.000 0.994 126 E CA 0.680 57.052 56.400 -0.047 0.000 0.800 126 E CB -0.039 29.636 29.700 -0.043 0.000 0.752 126 E HN 0.184 nan 8.360 nan 0.000 0.447 127 L N 0.240 121.437 121.223 -0.043 0.000 2.083 127 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 127 L C 2.884 179.685 176.870 -0.115 0.000 1.083 127 L CA 1.004 55.811 54.840 -0.055 0.000 0.752 127 L CB -0.310 41.752 42.059 0.005 0.000 0.899 127 L HN 0.124 nan 8.230 nan 0.000 0.433 128 R N -0.299 120.158 120.500 -0.073 0.000 2.091 128 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 128 R C 2.384 178.572 176.300 -0.187 0.000 1.136 128 R CA 1.453 57.488 56.100 -0.108 0.000 0.959 128 R CB -0.326 30.018 30.300 0.073 0.000 0.856 128 R HN 0.375 nan 8.270 nan 0.000 0.437 129 A N 0.928 123.676 122.820 -0.121 0.000 1.902 129 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 129 A C 2.006 179.468 177.584 -0.204 0.000 1.181 129 A CA 1.469 53.429 52.037 -0.129 0.000 0.623 129 A CB -0.383 18.560 19.000 -0.096 0.000 0.818 129 A HN 0.242 nan 8.150 nan 0.000 0.443 130 K N -1.062 119.199 120.400 -0.233 0.000 2.097 130 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 130 K C 1.924 178.290 176.600 -0.389 0.000 1.049 130 K CA 1.543 57.624 56.287 -0.344 0.000 0.933 130 K CB -0.204 32.112 32.500 -0.307 0.000 0.717 130 K HN 0.348 nan 8.250 nan 0.000 0.442 131 M N -0.118 119.278 119.600 -0.341 0.000 2.213 131 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 131 M C 2.273 178.396 176.300 -0.296 0.000 1.062 131 M CA 1.567 56.638 55.300 -0.383 0.000 1.105 131 M CB -1.453 30.421 32.600 -1.209 0.000 1.385 131 M HN 0.294 nan 8.290 nan 0.000 0.417 132 G N 0.612 109.244 108.800 -0.281 0.000 2.421 132 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 132 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 132 G C 1.705 176.530 174.900 -0.126 0.000 1.171 132 G CA 0.515 45.532 45.100 -0.139 0.000 0.775 132 G HN 0.451 nan 8.290 nan 0.000 0.543 133 I N -0.665 119.776 120.570 -0.216 0.000 2.208 133 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 133 I C 2.506 178.480 176.117 -0.238 0.000 1.097 133 I CA 1.148 62.293 61.300 -0.258 0.000 1.363 133 I CB -0.347 37.413 38.000 -0.400 0.000 1.051 133 I HN 0.203 nan 8.210 nan 0.000 0.413 134 Y N 0.653 120.809 120.300 -0.241 0.000 2.114 134 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 134 Y C 2.578 178.434 175.900 -0.074 0.000 1.143 134 Y CA 0.972 58.941 58.100 -0.219 0.000 1.135 134 Y CB -0.162 38.172 38.460 -0.210 0.000 0.980 134 Y HN 0.065 nan 8.280 nan 0.000 0.499 135 L N -0.434 120.852 121.223 0.105 0.000 2.046 135 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 135 L C 2.432 179.342 176.870 0.067 0.000 1.077 135 L CA 1.376 56.266 54.840 0.082 0.000 0.747 135 L CB -0.585 41.517 42.059 0.071 0.000 0.896 135 L HN 0.216 nan 8.230 nan 0.000 0.432 136 R N -0.060 120.460 120.500 0.033 0.000 2.152 136 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 136 R C 1.677 178.012 176.300 0.057 0.000 1.117 136 R CA 0.931 57.048 56.100 0.028 0.000 0.981 136 R CB -0.147 30.149 30.300 -0.006 0.000 0.870 136 R HN 0.427 nan 8.270 nan 0.000 0.451 137 N N -0.892 117.864 118.700 0.093 0.000 2.398 137 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 137 N C 0.727 176.350 175.510 0.189 0.000 1.122 137 N CA 1.030 54.185 53.050 0.175 0.000 0.866 137 N CB 1.398 40.071 38.487 0.309 0.000 0.970 137 N HN 0.422 nan 8.380 nan 0.000 0.462 138 G N -0.027 108.859 108.800 0.143 0.000 2.192 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 138 G C 0.030 174.996 174.900 0.110 0.000 0.999 138 G CA -0.263 44.904 45.100 0.112 0.000 0.659 138 G HN 0.124 nan 8.290 nan 0.000 0.503 139 V N 2.021 122.022 119.914 0.145 0.000 2.585 139 V HA 0.237 4.357 4.120 -0.000 0.000 0.296 139 V C 1.897 178.024 176.094 0.054 0.000 1.035 139 V CA 0.612 62.967 62.300 0.091 0.000 1.084 139 V CB 1.328 33.193 31.823 0.070 0.000 0.953 139 V HN 0.304 nan 8.190 nan 0.000 0.483 140 L N 4.584 125.829 121.223 0.036 0.000 2.416 140 L HA 0.296 4.636 4.340 -0.000 0.000 0.216 140 L C 0.200 177.075 176.870 0.007 0.000 1.098 140 L CA 0.570 55.431 54.840 0.033 0.000 0.840 140 L CB 0.167 42.254 42.059 0.047 0.000 0.981 140 L HN 0.474 nan 8.230 nan 0.000 0.462 141 L N 0.140 121.343 121.223 -0.034 0.000 2.528 141 L HA 0.683 5.023 4.340 -0.000 0.000 0.267 141 L C -0.540 176.224 176.870 -0.177 0.000 0.961 141 L CA -0.184 54.604 54.840 -0.086 0.000 0.866 141 L CB 1.694 43.683 42.059 -0.118 0.000 1.248 141 L HN -0.119 nan 8.230 nan 0.000 0.404 142 G N 4.185 112.924 108.800 -0.103 0.000 2.478 142 G HA2 0.620 4.580 3.960 -0.000 0.000 0.317 142 G HA3 0.620 4.580 3.960 -0.000 0.000 0.317 142 G C -1.605 173.252 174.900 -0.073 0.000 1.259 142 G CA -0.504 44.507 45.100 -0.149 0.000 0.933 142 G HN 0.456 nan 8.290 nan 0.000 0.478 143 V N 3.399 123.152 119.914 -0.269 0.000 2.409 143 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 143 V C -0.633 175.497 176.094 0.060 0.000 1.020 143 V CA -0.828 61.399 62.300 -0.123 0.000 0.848 143 V CB 1.452 33.081 31.823 -0.323 0.000 0.990 143 V HN 0.656 nan 8.190 nan 0.000 0.430 144 L N 7.102 128.437 121.223 0.188 0.000 2.298 144 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 144 L C -0.539 176.452 176.870 0.203 0.000 1.013 144 L CA -0.014 54.950 54.840 0.206 0.000 0.824 144 L CB 1.663 43.886 42.059 0.274 0.000 1.221 144 L HN 0.429 nan 8.230 nan 0.000 0.418 145 V N 4.451 124.488 119.914 0.206 0.000 2.398 145 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 145 V C -0.550 175.674 176.094 0.217 0.000 1.026 145 V CA -0.588 61.849 62.300 0.229 0.000 0.868 145 V CB 1.515 33.475 31.823 0.228 0.000 0.982 145 V HN 0.696 nan 8.190 nan 0.000 0.443 146 D N 6.638 127.162 120.400 0.207 0.000 2.460 146 D HA 0.372 5.012 4.640 -0.000 0.000 0.232 146 D C -1.957 174.352 176.300 0.014 0.000 1.079 146 D CA -1.957 52.122 54.000 0.132 0.000 0.864 146 D CB 2.474 43.337 40.800 0.106 0.000 1.048 146 D HN 0.193 nan 8.370 nan 0.000 0.523 147 P HA -0.073 nan 4.420 nan 0.000 0.221 147 P C 0.701 177.640 177.300 -0.601 0.000 1.150 147 P CA 0.949 63.894 63.100 -0.259 0.000 0.800 147 P CB 0.159 31.665 31.700 -0.323 0.000 0.787 148 Y N -0.132 120.106 120.300 -0.103 0.000 2.176 148 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 148 Y C 2.649 178.430 175.900 -0.198 0.000 1.122 148 Y CA 0.993 59.016 58.100 -0.128 0.000 1.128 148 Y CB -1.389 37.035 38.460 -0.061 0.000 1.005 148 Y HN -0.146 nan 8.280 nan 0.000 0.509 149 A N 0.078 122.873 122.820 -0.042 0.000 2.119 149 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 149 A C 0.967 178.391 177.584 -0.268 0.000 1.153 149 A CA 0.440 52.416 52.037 -0.102 0.000 0.692 149 A CB -0.543 18.438 19.000 -0.031 0.000 0.799 149 A HN 0.433 nan 8.150 nan 0.000 0.458 150 R N -2.248 117.940 120.500 -0.519 0.000 3.336 150 R HA -0.179 4.161 4.340 -0.000 0.000 0.260 150 R C 0.022 176.077 176.300 -0.408 0.000 1.032 150 R CA 0.435 55.899 56.100 -1.059 0.000 0.693 150 R CB -2.444 27.183 30.300 -1.122 0.000 1.134 150 R HN 0.878 nan 8.270 nan 0.000 0.433 151 A N -0.423 122.334 122.820 -0.106 0.000 2.530 151 A HA 0.889 5.209 4.320 -0.000 0.000 0.288 151 A C -0.906 176.794 177.584 0.193 0.000 1.172 151 A CA -0.203 51.884 52.037 0.083 0.000 0.733 151 A CB 2.491 21.505 19.000 0.024 0.000 1.320 151 A HN 0.235 nan 8.150 nan 0.000 0.419 152 V N -0.313 119.690 119.914 0.149 0.000 2.888 152 V HA 0.652 4.771 4.120 -0.000 0.000 0.309 152 V C -1.421 174.712 176.094 0.066 0.000 1.114 152 V CA -0.348 62.036 62.300 0.140 0.000 0.940 152 V CB 1.940 33.846 31.823 0.139 0.000 1.021 152 V HN 0.968 nan 8.190 nan 0.000 0.426 153 E N 3.979 124.226 120.200 0.078 0.000 2.176 153 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 153 E C -1.453 175.118 176.600 -0.048 0.000 0.893 153 E CA -0.632 55.749 56.400 -0.030 0.000 0.761 153 E CB 2.416 32.141 29.700 0.042 0.000 1.133 153 E HN 0.579 nan 8.360 nan 0.000 0.409 154 V N 4.369 124.151 119.914 -0.220 0.000 2.384 154 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 154 V C -0.833 175.079 176.094 -0.305 0.000 1.020 154 V CA -0.652 61.559 62.300 -0.147 0.000 0.850 154 V CB 0.362 32.116 31.823 -0.116 0.000 0.987 154 V HN 0.534 nan 8.190 nan 0.000 0.436 155 F N 4.432 124.344 119.950 -0.063 0.000 2.427 155 F HA 0.719 5.246 4.527 -0.000 0.000 0.346 155 F C 0.592 176.361 175.800 -0.050 0.000 1.120 155 F CA -0.495 57.479 58.000 -0.044 0.000 1.033 155 F CB 1.469 40.453 39.000 -0.027 0.000 1.126 155 F HN 0.299 nan 8.300 nan 0.000 0.462 156 R N 3.071 123.630 120.500 0.099 0.000 2.795 156 R HA 0.505 4.845 4.340 -0.000 0.000 0.275 156 R C -2.813 173.527 176.300 0.066 0.000 0.981 156 R CA -2.049 54.085 56.100 0.057 0.000 0.917 156 R CB 2.389 32.694 30.300 0.008 0.000 1.202 156 R HN 0.301 nan 8.270 nan 0.000 0.469 157 P HA 0.086 nan 4.420 nan 0.000 0.279 157 P C 0.042 177.363 177.300 0.034 0.000 1.239 157 P CA 0.105 63.235 63.100 0.051 0.000 0.789 157 P CB 1.076 32.805 31.700 0.049 0.000 0.933 158 G N 1.259 110.078 108.800 0.032 0.000 2.272 158 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 158 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 158 G C -0.131 174.776 174.900 0.012 0.000 1.067 158 G CA 0.560 45.672 45.100 0.021 0.000 0.902 158 G HN 0.834 nan 8.290 nan 0.000 0.500 159 K N -0.677 119.730 120.400 0.011 0.000 2.598 159 K HA 0.467 4.787 4.320 -0.000 0.000 0.271 159 K C -2.854 173.738 176.600 -0.013 0.000 0.947 159 K CA -1.523 54.761 56.287 -0.006 0.000 0.854 159 K CB 1.640 34.132 32.500 -0.013 0.000 1.401 159 K HN 0.009 nan 8.250 nan 0.000 0.415 160 P HA 0.260 nan 4.420 nan 0.000 0.277 160 P C -2.605 174.624 177.300 -0.118 0.000 1.240 160 P CA -1.030 62.040 63.100 -0.051 0.000 0.798 160 P CB 0.140 31.812 31.700 -0.047 0.000 0.979 161 P HA 0.087 nan 4.420 nan 0.000 0.271 161 P C -1.091 176.009 177.300 -0.334 0.000 1.216 161 P CA -0.103 62.732 63.100 -0.442 0.000 0.771 161 P CB 0.499 31.812 31.700 -0.645 0.000 0.864 162 L N 3.695 124.708 121.223 -0.350 0.000 2.272 162 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 162 L C 0.028 176.776 176.870 -0.203 0.000 1.032 162 L CA -0.511 54.200 54.840 -0.216 0.000 0.810 162 L CB 0.843 42.806 42.059 -0.159 0.000 1.205 162 L HN 0.352 nan 8.230 nan 0.000 0.422 163 R N 6.105 126.525 120.500 -0.134 0.000 2.387 163 R HA 0.675 5.015 4.340 -0.000 0.000 0.314 163 R C -1.770 174.503 176.300 -0.045 0.000 0.958 163 R CA -0.641 55.409 56.100 -0.084 0.000 0.846 163 R CB 0.908 31.169 30.300 -0.064 0.000 1.147 163 R HN 0.762 nan 8.270 nan 0.000 0.447 164 L N 2.908 124.121 121.223 -0.017 0.000 2.362 164 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 164 L C -0.525 176.365 176.870 0.033 0.000 1.002 164 L CA -0.878 53.962 54.840 0.001 0.000 0.818 164 L CB 2.132 44.191 42.059 -0.000 0.000 1.298 164 L HN 0.704 nan 8.230 nan 0.000 0.420 165 E N 0.130 120.347 120.200 0.029 0.000 2.308 165 E HA 0.490 4.839 4.350 -0.000 0.000 0.275 165 E C 0.278 176.903 176.600 0.043 0.000 0.890 165 E CA 0.270 56.693 56.400 0.039 0.000 0.754 165 E CB 2.117 31.820 29.700 0.005 0.000 1.207 165 E HN 0.804 nan 8.360 nan 0.000 0.426 166 G N 1.748 110.592 108.800 0.073 0.000 2.225 166 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 166 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 166 G C 0.290 175.232 174.900 0.070 0.000 0.988 166 G CA 0.246 45.386 45.100 0.066 0.000 0.625 166 G HN 0.835 nan 8.290 nan 0.000 0.527 167 V N -1.298 118.658 119.914 0.069 0.000 2.732 167 V HA 0.744 4.864 4.120 -0.000 0.000 0.297 167 V C 1.292 177.409 176.094 0.038 0.000 1.060 167 V CA 0.570 62.891 62.300 0.035 0.000 1.038 167 V CB 1.879 33.706 31.823 0.008 0.000 1.003 167 V HN 0.360 nan 8.190 nan 0.000 0.481 168 E N 3.324 123.521 120.200 -0.006 0.000 2.102 168 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 168 E C 0.571 177.110 176.600 -0.101 0.000 0.971 168 E CA 0.249 56.623 56.400 -0.043 0.000 0.821 168 E CB 0.439 30.113 29.700 -0.043 0.000 0.777 168 E HN 0.815 nan 8.360 nan 0.000 0.460 169 R N -0.015 120.425 120.500 -0.100 0.000 2.744 169 R HA 0.543 4.882 4.340 -0.000 0.000 0.279 169 R C -1.362 174.855 176.300 -0.138 0.000 0.977 169 R CA -0.806 55.205 56.100 -0.148 0.000 0.906 169 R CB 2.665 32.873 30.300 -0.154 0.000 1.197 169 R HN -0.127 nan 8.270 nan 0.000 0.463 170 V N 1.312 121.116 119.914 -0.183 0.000 2.443 170 V HA 0.193 4.313 4.120 -0.000 0.000 0.293 170 V C -0.006 175.953 176.094 -0.225 0.000 1.021 170 V CA -0.712 61.492 62.300 -0.160 0.000 0.848 170 V CB 1.723 33.475 31.823 -0.118 0.000 0.998 170 V HN 0.852 nan 8.190 nan 0.000 0.424 171 S N 4.883 120.473 115.700 -0.184 0.000 2.533 171 S HA 0.369 4.839 4.470 -0.000 0.000 0.282 171 S C 0.408 174.901 174.600 -0.179 0.000 1.304 171 S CA -0.171 57.910 58.200 -0.198 0.000 1.063 171 S CB 0.261 63.381 63.200 -0.133 0.000 0.881 171 S HN 0.632 nan 8.310 nan 0.000 0.493 172 L N 3.789 124.887 121.223 -0.207 0.000 2.965 172 L HA 0.355 4.695 4.340 -0.000 0.000 0.254 172 L C 0.641 177.439 176.870 -0.120 0.000 1.220 172 L CA -0.250 54.506 54.840 -0.139 0.000 1.023 172 L CB 0.126 42.140 42.059 -0.076 0.000 1.355 172 L HN 0.616 nan 8.230 nan 0.000 0.545 173 D N 1.940 122.275 120.400 -0.108 0.000 2.339 173 D HA 0.118 4.758 4.640 -0.000 0.000 0.245 173 D C -1.375 174.893 176.300 -0.052 0.000 1.115 173 D CA -0.932 53.027 54.000 -0.069 0.000 0.917 173 D CB 1.954 42.724 40.800 -0.049 0.000 1.192 173 D HN 0.023 nan 8.370 nan 0.000 0.428 174 P HA 0.063 nan 4.420 nan 0.000 0.257 174 P C 0.493 177.791 177.300 -0.003 0.000 1.241 174 P CA 0.380 63.475 63.100 -0.008 0.000 0.816 174 P CB 0.629 32.333 31.700 0.006 0.000 1.150 175 E N 0.589 120.776 120.200 -0.022 0.000 2.118 175 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 175 E C 0.694 177.255 176.600 -0.064 0.000 0.992 175 E CA 1.025 57.415 56.400 -0.016 0.000 0.804 175 E CB -0.374 29.308 29.700 -0.030 0.000 0.741 175 E HN 0.331 nan 8.360 nan 0.000 0.458 176 L N 1.719 122.849 121.223 -0.155 0.000 2.457 176 L HA 0.329 4.669 4.340 -0.000 0.000 0.252 176 L C -2.425 174.340 176.870 -0.176 0.000 1.132 176 L CA -2.101 52.526 54.840 -0.355 0.000 0.938 176 L CB 1.129 42.743 42.059 -0.741 0.000 1.246 176 L HN -0.158 nan 8.230 nan 0.000 0.476 177 P HA -0.024 nan 4.420 nan 0.000 0.260 177 P C 1.031 178.514 177.300 0.305 0.000 1.185 177 P CA 1.136 64.341 63.100 0.176 0.000 0.763 177 P CB 1.015 32.829 31.700 0.189 0.000 0.776 178 G N 2.786 111.674 108.800 0.145 0.000 2.179 178 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.260 178 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.260 178 G C -0.177 174.771 174.900 0.081 0.000 0.977 178 G CA -0.151 45.053 45.100 0.172 0.000 0.641 178 G HN 0.570 nan 8.290 nan 0.000 0.533 179 F N 1.695 121.369 119.950 -0.460 0.000 2.404 179 F HA 0.646 5.173 4.527 -0.000 0.000 0.345 179 F C 0.266 175.809 175.800 -0.428 0.000 1.110 179 F CA -0.219 57.308 58.000 -0.789 0.000 1.130 179 F CB 1.179 39.140 39.000 -1.730 0.000 1.129 179 F HN 0.410 nan 8.300 nan 0.000 0.500 180 A N 6.966 129.186 122.820 -0.999 0.000 2.359 180 A HA 0.579 4.898 4.320 -0.000 0.000 0.303 180 A C -1.908 174.993 177.584 -1.138 0.000 1.066 180 A CA -0.727 50.802 52.037 -0.847 0.000 0.730 180 A CB 1.357 20.111 19.000 -0.409 0.000 1.211 180 A HN 0.799 nan 8.150 nan 0.000 0.439 181 L N 2.678 123.346 121.223 -0.925 0.000 2.281 181 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 181 L C 0.503 177.163 176.870 -0.351 0.000 1.074 181 L CA 0.373 54.845 54.840 -0.614 0.000 0.817 181 L CB 1.277 43.148 42.059 -0.312 0.000 1.168 181 L HN 0.594 nan 8.230 nan 0.000 0.434 182 S N 4.899 120.429 115.700 -0.285 0.000 2.439 182 S HA 0.319 4.789 4.470 -0.000 0.000 0.282 182 S C 1.180 175.604 174.600 -0.295 0.000 1.170 182 S CA -0.580 57.478 58.200 -0.236 0.000 1.054 182 S CB 0.253 63.348 63.200 -0.176 0.000 0.956 182 S HN 0.748 nan 8.310 nan 0.000 0.490 183 L N 6.205 127.212 121.223 -0.360 0.000 2.068 183 L HA 0.093 4.433 4.340 -0.000 0.000 0.204 183 L C -0.816 175.361 176.870 -1.156 0.000 1.076 183 L CA 0.539 54.974 54.840 -0.676 0.000 0.753 183 L CB -1.588 40.173 42.059 -0.496 0.000 0.910 183 L HN 0.443 nan 8.230 nan 0.000 0.439 184 P HA -0.171 nan 4.420 nan 0.000 0.218 184 P C -1.339 175.621 177.300 -0.567 0.000 1.154 184 P CA 1.766 64.427 63.100 -0.733 0.000 0.872 184 P CB -0.997 30.561 31.700 -0.237 0.000 0.790 185 P HA -0.090 nan 4.420 nan 0.000 0.222 185 P C 1.201 178.381 177.300 -0.200 0.000 1.147 185 P CA 1.114 64.091 63.100 -0.205 0.000 0.790 185 P CB -0.461 31.163 31.700 -0.127 0.000 0.780 186 L N -3.783 117.212 121.223 -0.380 0.000 2.341 186 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 186 L C 1.438 178.353 176.870 0.075 0.000 1.115 186 L CA 0.132 54.846 54.840 -0.210 0.000 0.820 186 L CB -0.606 41.272 42.059 -0.302 0.000 0.944 186 L HN 0.049 nan 8.230 nan 0.000 0.452 187 W N 0.000 121.267 121.300 -0.055 0.000 2.388 187 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 187 W CA 0.000 57.295 57.345 -0.083 0.000 1.226 187 W CB 0.000 29.425 29.460 -0.058 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535