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 2ea3_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDVIGGNAYT IGGRSRcSIG FAVNGGFITA GHcGRTGATT ANPTGTFAGS DATA SEQUENCE SFPGNDYAFV RTGAGVNLLA QVNNYSGGRV QVAGHTAAPV GSAVcRSGST DATA SEQUENCE TGWHcGTITA LNSSVTYPEG TVRGLIRTTV cAEPGDSGGS LLAGNQAQGV DATA SEQUENCE TSGGSGNcRT GGTTFFQPVN PILQAYGLRM ITT 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.790 175.800 -0.017 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 D N 4.478 124.513 120.400 -0.607 0.000 2.198 2 D HA 0.470 5.112 4.640 0.002 0.000 0.245 2 D C -0.753 175.343 176.300 -0.340 0.000 1.079 2 D CA -0.020 53.773 54.000 -0.344 0.000 0.854 2 D CB 2.485 43.107 40.800 -0.296 0.000 1.148 2 D HN 0.263 nan 8.370 nan 0.000 0.456 3 V N 4.113 123.986 119.914 -0.068 0.000 2.364 3 V HA 0.373 4.494 4.120 0.002 0.000 0.272 3 V C 0.301 176.351 176.094 -0.074 0.000 1.036 3 V CA -0.406 61.876 62.300 -0.030 0.000 0.880 3 V CB 0.539 32.379 31.823 0.029 0.000 0.991 3 V HN 0.375 nan 8.190 nan 0.000 0.460 4 I N 3.603 124.108 120.570 -0.109 0.000 2.545 4 I HA 0.516 4.687 4.170 0.002 0.000 0.292 4 I C 0.932 176.995 176.117 -0.091 0.000 1.040 4 I CA -0.597 60.650 61.300 -0.089 0.000 1.068 4 I CB 1.974 39.902 38.000 -0.121 0.000 1.251 4 I HN 0.662 nan 8.210 nan 0.000 0.424 5 G N 2.905 111.666 108.800 -0.065 0.000 2.321 5 G HA2 0.359 4.320 3.960 0.002 0.000 0.237 5 G HA3 0.359 4.320 3.960 0.002 0.000 0.237 5 G C 0.967 175.849 174.900 -0.029 0.000 1.282 5 G CA 0.670 45.701 45.100 -0.115 0.000 0.886 5 G HN 1.219 nan 8.290 nan 0.000 0.528 6 G N 1.549 110.349 108.800 -0.001 0.000 2.217 6 G HA2 -0.270 3.692 3.960 0.002 0.000 0.246 6 G HA3 -0.270 3.692 3.960 0.002 0.000 0.246 6 G C 0.448 175.490 174.900 0.238 0.000 0.990 6 G CA 0.239 45.441 45.100 0.169 0.000 0.627 6 G HN 0.869 nan 8.290 nan 0.000 0.522 7 N N 1.117 119.884 118.700 0.112 0.000 2.503 7 N HA 0.534 5.276 4.740 0.002 0.000 0.267 7 N C 0.665 176.262 175.510 0.146 0.000 1.214 7 N CA 0.008 53.135 53.050 0.128 0.000 0.959 7 N CB 0.784 39.290 38.487 0.032 0.000 1.142 7 N HN 0.590 nan 8.380 nan 0.000 0.455 8 A N 1.519 124.430 122.820 0.152 0.000 2.445 8 A HA 0.283 4.605 4.320 0.002 0.000 0.242 8 A C -0.774 176.910 177.584 0.168 0.000 1.075 8 A CA 0.150 52.249 52.037 0.104 0.000 0.777 8 A CB -0.154 18.886 19.000 0.065 0.000 1.013 8 A HN 0.737 nan 8.150 nan 0.000 0.493 9 Y N -0.855 119.449 120.300 0.007 0.000 2.634 9 Y HA 0.803 5.353 4.550 0.001 0.000 0.340 9 Y C 0.050 175.969 175.900 0.032 0.000 1.058 9 Y CA -0.560 57.541 58.100 0.002 0.000 1.081 9 Y CB 1.106 39.551 38.460 -0.025 0.000 1.295 9 Y HN 0.702 nan 8.280 nan 0.000 0.487 10 T N -0.083 114.519 114.554 0.079 0.000 2.912 10 T HA 0.788 5.139 4.350 0.002 0.000 0.288 10 T C -0.949 173.803 174.700 0.087 0.000 1.030 10 T CA -0.685 61.404 62.100 -0.019 0.000 1.020 10 T CB 1.563 70.430 68.868 -0.002 0.000 1.056 10 T HN 0.679 nan 8.240 nan 0.000 0.480 11 I N 1.465 122.049 120.570 0.023 0.000 2.439 11 I HA 0.543 4.714 4.170 0.002 0.000 0.285 11 I C 1.057 177.185 176.117 0.017 0.000 1.021 11 I CA -0.798 60.551 61.300 0.081 0.000 1.091 11 I CB 1.617 39.673 38.000 0.094 0.000 1.242 11 I HN 1.100 nan 8.210 nan 0.000 0.439 12 G N 4.238 113.052 108.800 0.023 0.000 2.341 12 G HA2 -0.113 3.848 3.960 0.002 0.000 0.292 12 G HA3 -0.113 3.848 3.960 0.002 0.000 0.292 12 G C 1.044 175.940 174.900 -0.007 0.000 1.021 12 G CA 0.771 45.872 45.100 0.001 0.000 0.905 12 G HN 1.582 nan 8.290 nan 0.000 0.508 13 G N -1.459 107.339 108.800 -0.003 0.000 2.205 13 G HA2 -0.189 3.773 3.960 0.002 0.000 0.261 13 G HA3 -0.189 3.773 3.960 0.002 0.000 0.261 13 G C 0.504 175.391 174.900 -0.021 0.000 0.980 13 G CA 1.066 46.160 45.100 -0.010 0.000 0.632 13 G HN 1.558 nan 8.290 nan 0.000 0.533 14 R N 0.923 121.403 120.500 -0.033 0.000 2.312 14 R HA 0.666 5.008 4.340 0.002 0.000 0.311 14 R C 0.269 176.519 176.300 -0.083 0.000 1.004 14 R CA 0.206 56.276 56.100 -0.050 0.000 0.902 14 R CB 1.231 31.499 30.300 -0.052 0.000 1.073 14 R HN 0.090 nan 8.270 nan 0.000 0.457 15 S N 4.151 119.801 115.700 -0.083 0.000 3.940 15 S HA 0.186 4.657 4.470 0.002 0.000 0.210 15 S C 0.599 175.112 174.600 -0.145 0.000 1.419 15 S CA -0.429 57.699 58.200 -0.120 0.000 0.912 15 S CB -0.168 62.993 63.200 -0.065 0.000 1.489 15 S HN 0.611 nan 8.310 nan 0.000 0.469 16 R N 0.802 121.182 120.500 -0.199 0.000 2.161 16 R HA 0.158 4.500 4.340 0.002 0.000 0.213 16 R C 0.336 176.531 176.300 -0.176 0.000 1.055 16 R CA 0.448 56.453 56.100 -0.159 0.000 0.996 16 R CB -0.059 30.153 30.300 -0.146 0.000 0.901 16 R HN 0.454 nan 8.270 nan 0.000 0.456 17 c N -1.109 117.299 118.600 -0.321 0.000 3.323 17 c HA 0.519 5.090 4.570 0.002 0.000 0.324 17 c C -0.280 173.679 174.090 -0.218 0.000 1.428 17 c CA -0.722 55.461 56.329 -0.244 0.000 1.368 17 c CB 2.362 44.769 42.510 -0.171 0.000 1.731 17 c HN 0.225 nan 8.230 nan 0.000 0.455 18 S N 0.097 115.841 115.700 0.073 0.000 2.607 18 S HA 0.670 5.141 4.470 0.002 0.000 0.303 18 S C -0.605 174.192 174.600 0.329 0.000 1.086 18 S CA -0.419 57.894 58.200 0.187 0.000 0.995 18 S CB 0.930 64.201 63.200 0.117 0.000 1.084 18 S HN 0.528 nan 8.310 nan 0.000 0.507 19 I N 2.218 122.872 120.570 0.140 0.000 2.648 19 I HA 0.142 4.313 4.170 0.002 0.000 0.284 19 I C 1.523 177.587 176.117 -0.088 0.000 1.153 19 I CA 0.121 61.323 61.300 -0.163 0.000 1.426 19 I CB 0.472 38.199 38.000 -0.454 0.000 1.381 19 I HN 0.882 nan 8.210 nan 0.000 0.571 20 G N 6.017 114.801 108.800 -0.026 0.000 2.670 20 G HA2 0.164 4.126 3.960 0.002 0.000 0.219 20 G HA3 0.164 4.126 3.960 0.002 0.000 0.219 20 G C -0.148 174.352 174.900 -0.666 0.000 1.342 20 G CA 0.330 45.292 45.100 -0.229 0.000 0.902 20 G HN 0.415 nan 8.290 nan 0.000 0.553 21 F N -0.551 119.506 119.950 0.178 0.000 2.619 21 F HA 0.676 5.205 4.527 0.003 0.000 0.308 21 F C 0.197 176.099 175.800 0.171 0.000 1.097 21 F CA -1.288 56.795 58.000 0.139 0.000 0.953 21 F CB 1.881 40.950 39.000 0.115 0.000 1.287 21 F HN 0.346 nan 8.300 nan 0.000 0.446 22 A N 1.833 124.849 122.820 0.327 0.000 2.440 22 A HA 0.683 5.004 4.320 0.002 0.000 0.251 22 A C -0.451 177.265 177.584 0.220 0.000 1.089 22 A CA -0.236 51.954 52.037 0.255 0.000 0.779 22 A CB 0.172 19.276 19.000 0.173 0.000 1.022 22 A HN 1.068 nan 8.150 nan 0.000 0.492 23 V N 0.458 120.494 119.914 0.203 0.000 3.141 23 V HA 0.525 4.647 4.120 0.002 0.000 0.312 23 V C -0.245 175.915 176.094 0.111 0.000 1.157 23 V CA -1.634 60.739 62.300 0.121 0.000 1.041 23 V CB 1.646 33.517 31.823 0.079 0.000 1.071 23 V HN 0.735 nan 8.190 nan 0.000 0.441 24 N N 1.547 120.274 118.700 0.046 0.000 2.365 24 N HA 0.321 5.063 4.740 0.002 0.000 0.265 24 N C 1.220 176.789 175.510 0.098 0.000 1.288 24 N CA 1.696 54.775 53.050 0.048 0.000 0.869 24 N CB 0.827 39.316 38.487 0.004 0.000 1.071 24 N HN 1.639 nan 8.380 nan 0.000 0.480 25 G N 0.257 109.139 108.800 0.137 0.000 2.195 25 G HA2 -0.137 3.824 3.960 0.002 0.000 0.246 25 G HA3 -0.137 3.824 3.960 0.002 0.000 0.246 25 G C 0.490 175.522 174.900 0.220 0.000 0.984 25 G CA 0.467 45.688 45.100 0.200 0.000 0.633 25 G HN 1.093 nan 8.290 nan 0.000 0.525 26 G N -0.943 108.002 108.800 0.242 0.000 2.564 26 G HA2 0.644 4.605 3.960 0.002 0.000 0.139 26 G HA3 0.644 4.605 3.960 0.002 0.000 0.139 26 G C -0.690 174.353 174.900 0.237 0.000 1.147 26 G CA 0.148 45.307 45.100 0.099 0.000 1.031 26 G HN 1.765 nan 8.290 nan 0.000 0.482 27 F N 0.004 119.951 119.950 -0.005 0.000 2.626 27 F HA 0.852 5.381 4.527 0.002 0.000 0.311 27 F C -0.436 175.404 175.800 0.067 0.000 1.088 27 F CA -1.569 56.450 58.000 0.031 0.000 0.949 27 F CB 1.295 40.246 39.000 -0.081 0.000 1.322 27 F HN 0.726 nan 8.300 nan 0.000 0.461 28 I N 0.148 120.914 120.570 0.328 0.000 2.607 28 I HA 0.921 5.092 4.170 0.002 0.000 0.305 28 I C -0.421 175.890 176.117 0.323 0.000 0.995 28 I CA -0.489 60.968 61.300 0.263 0.000 1.148 28 I CB 1.916 40.101 38.000 0.309 0.000 1.323 28 I HN 0.944 nan 8.210 nan 0.000 0.461 29 T N 2.112 116.822 114.554 0.260 0.000 2.653 29 T HA 0.658 5.010 4.350 0.002 0.000 0.306 29 T C -1.427 173.430 174.700 0.261 0.000 1.426 29 T CA -0.113 62.156 62.100 0.281 0.000 1.008 29 T CB 1.190 70.267 68.868 0.350 0.000 1.692 29 T HN 1.011 nan 8.240 nan 0.000 0.483 30 A N 0.142 123.068 122.820 0.177 0.000 2.327 30 A HA 0.617 4.938 4.320 0.002 0.000 0.283 30 A C 1.510 179.111 177.584 0.028 0.000 1.127 30 A CA 0.308 52.382 52.037 0.061 0.000 0.810 30 A CB 0.236 19.111 19.000 -0.208 0.000 1.066 30 A HN 1.121 nan 8.150 nan 0.000 0.492 31 G N 0.602 109.453 108.800 0.085 0.000 2.432 31 G HA2 -0.238 3.724 3.960 0.002 0.000 0.219 31 G HA3 -0.238 3.724 3.960 0.002 0.000 0.219 31 G C 1.206 176.018 174.900 -0.146 0.000 1.135 31 G CA 1.231 46.382 45.100 0.084 0.000 0.767 31 G HN 1.048 nan 8.290 nan 0.000 0.550 32 H N -0.746 118.002 119.070 -0.538 0.000 2.559 32 H HA 0.022 4.579 4.556 0.002 0.000 0.273 32 H C 1.934 176.992 175.328 -0.450 0.000 1.000 32 H CA 0.953 56.416 56.048 -0.974 0.000 1.195 32 H CB -0.743 27.926 29.762 -1.821 0.000 1.368 32 H HN 0.301 nan 8.280 nan 0.000 0.592 33 c N 1.006 119.308 118.600 -0.497 0.000 2.435 33 c HA 0.316 4.888 4.570 0.002 0.000 0.279 33 c C 1.653 175.572 174.090 -0.286 0.000 1.321 33 c CA 0.731 56.912 56.329 -0.248 0.000 1.752 33 c CB -0.660 41.894 42.510 0.073 0.000 1.959 33 c HN 0.873 nan 8.230 nan 0.000 0.500 34 G N -0.629 107.851 108.800 -0.533 0.000 2.466 34 G HA2 0.530 4.491 3.960 0.002 0.000 0.291 34 G HA3 0.530 4.491 3.960 0.002 0.000 0.291 34 G C -1.362 173.048 174.900 -0.816 0.000 1.460 34 G CA -0.926 43.648 45.100 -0.876 0.000 0.791 34 G HN 0.452 nan 8.290 nan 0.000 0.505 35 R N -0.967 119.192 120.500 -0.567 0.000 2.643 35 R HA 0.749 5.090 4.340 0.002 0.000 0.272 35 R C -0.232 175.960 176.300 -0.180 0.000 0.995 35 R CA -0.479 55.463 56.100 -0.263 0.000 1.032 35 R CB 0.815 31.039 30.300 -0.126 0.000 1.126 35 R HN 0.358 nan 8.270 nan 0.000 0.505 36 T N 1.122 115.672 114.554 -0.007 0.000 2.923 36 T HA 0.167 4.519 4.350 0.002 0.000 0.304 36 T C 1.291 176.010 174.700 0.032 0.000 1.044 36 T CA 1.685 63.825 62.100 0.066 0.000 1.141 36 T CB 0.443 69.352 68.868 0.068 0.000 1.023 36 T HN 0.922 nan 8.240 nan 0.000 0.533 37 G N 1.820 110.656 108.800 0.059 0.000 2.241 37 G HA2 -0.126 3.835 3.960 0.002 0.000 0.244 37 G HA3 -0.126 3.835 3.960 0.002 0.000 0.244 37 G C 0.352 175.275 174.900 0.038 0.000 0.998 37 G CA 0.053 45.173 45.100 0.033 0.000 0.621 37 G HN 1.234 nan 8.290 nan 0.000 0.519 38 A N 0.733 123.574 122.820 0.035 0.000 2.445 38 A HA 0.634 4.955 4.320 0.002 0.000 0.242 38 A C 0.905 178.592 177.584 0.171 0.000 1.075 38 A CA 1.432 53.488 52.037 0.031 0.000 0.777 38 A CB 0.168 19.071 19.000 -0.162 0.000 1.013 38 A HN 1.798 nan 8.150 nan 0.000 0.493 39 T N -0.418 114.206 114.554 0.116 0.000 2.895 39 T HA 0.689 5.041 4.350 0.002 0.000 0.283 39 T C 0.075 174.871 174.700 0.159 0.000 1.014 39 T CA 0.019 62.184 62.100 0.108 0.000 1.037 39 T CB 1.295 70.188 68.868 0.043 0.000 1.006 39 T HN 1.100 nan 8.240 nan 0.000 0.468 40 T N -0.836 113.802 114.554 0.141 0.000 2.950 40 T HA 0.830 5.182 4.350 0.002 0.000 0.288 40 T C -0.255 174.493 174.700 0.081 0.000 1.035 40 T CA -0.904 61.312 62.100 0.193 0.000 1.028 40 T CB 1.488 70.508 68.868 0.252 0.000 1.109 40 T HN 1.170 nan 8.240 nan 0.000 0.514 41 A N 1.151 124.019 122.820 0.079 0.000 2.430 41 A HA 0.752 5.073 4.320 0.002 0.000 0.300 41 A C -0.127 177.399 177.584 -0.096 0.000 1.124 41 A CA -1.076 50.938 52.037 -0.039 0.000 0.766 41 A CB 0.480 19.457 19.000 -0.039 0.000 1.328 41 A HN 0.948 nan 8.150 nan 0.000 0.424 42 N N -0.398 118.088 118.700 -0.357 0.000 2.688 42 N HA -0.107 4.635 4.740 0.002 0.000 0.258 42 N C -2.693 172.582 175.510 -0.392 0.000 1.016 42 N CA 1.260 53.899 53.050 -0.685 0.000 0.747 42 N CB -1.460 36.904 38.487 -0.206 0.000 0.895 42 N HN 0.573 nan 8.380 nan 0.000 0.543 43 P HA 0.210 nan 4.420 nan 0.000 0.283 43 P C -0.215 176.952 177.300 -0.221 0.000 1.271 43 P CA -0.292 62.491 63.100 -0.528 0.000 0.841 43 P CB 0.797 32.409 31.700 -0.147 0.000 1.122 44 T N 0.732 115.161 114.554 -0.210 0.000 2.871 44 T HA 0.452 4.803 4.350 0.002 0.000 0.296 44 T C 0.600 175.254 174.700 -0.077 0.000 0.998 44 T CA 0.893 62.930 62.100 -0.105 0.000 1.162 44 T CB -0.415 68.399 68.868 -0.090 0.000 0.947 44 T HN 0.748 nan 8.240 nan 0.000 0.536 45 G N 1.863 110.618 108.800 -0.075 0.000 2.495 45 G HA2 0.588 4.549 3.960 0.002 0.000 0.294 45 G HA3 0.588 4.549 3.960 0.002 0.000 0.294 45 G C -1.387 173.431 174.900 -0.137 0.000 1.397 45 G CA -0.760 44.255 45.100 -0.141 0.000 0.790 45 G HN 0.607 nan 8.290 nan 0.000 0.486 46 T N 0.514 114.931 114.554 -0.228 0.000 2.921 46 T HA 0.475 4.826 4.350 0.002 0.000 0.297 46 T C -0.883 173.658 174.700 -0.265 0.000 1.013 46 T CA -0.318 61.698 62.100 -0.140 0.000 0.990 46 T CB 1.263 70.071 68.868 -0.099 0.000 1.023 46 T HN 0.348 nan 8.240 nan 0.000 0.447 47 F N 2.244 122.051 119.950 -0.239 0.000 2.590 47 F HA 0.347 4.875 4.527 0.002 0.000 0.389 47 F C 1.190 176.852 175.800 -0.230 0.000 1.049 47 F CA -0.170 57.674 58.000 -0.260 0.000 1.199 47 F CB 0.441 39.357 39.000 -0.140 0.000 1.058 47 F HN 0.730 nan 8.300 nan 0.000 0.556 48 A N 3.431 126.131 122.820 -0.199 0.000 2.676 48 A HA 0.645 4.967 4.320 0.002 0.000 0.297 48 A C 0.397 177.941 177.584 -0.067 0.000 1.132 48 A CA 0.282 52.250 52.037 -0.114 0.000 0.972 48 A CB -0.433 18.471 19.000 -0.160 0.000 1.197 48 A HN 1.067 nan 8.150 nan 0.000 0.524 49 G N -0.910 107.887 108.800 -0.006 0.000 2.158 49 G HA2 0.465 4.426 3.960 0.002 0.000 0.238 49 G HA3 0.465 4.426 3.960 0.002 0.000 0.238 49 G C -1.064 173.993 174.900 0.261 0.000 1.723 49 G CA 0.266 45.403 45.100 0.063 0.000 0.911 49 G HN 1.010 nan 8.290 nan 0.000 0.741 50 S N 0.038 115.932 115.700 0.323 0.000 2.566 50 S HA 0.785 5.256 4.470 0.002 0.000 0.273 50 S C -0.886 173.807 174.600 0.155 0.000 1.157 50 S CA 0.081 58.450 58.200 0.282 0.000 0.938 50 S CB 1.876 65.195 63.200 0.197 0.000 1.087 50 S HN 1.614 nan 8.310 nan 0.000 0.474 51 S N 4.405 120.095 115.700 -0.018 0.000 2.707 51 S HA 0.817 5.289 4.470 0.002 0.000 0.312 51 S C -1.470 173.094 174.600 -0.061 0.000 1.116 51 S CA -0.446 57.636 58.200 -0.197 0.000 1.078 51 S CB 0.190 62.987 63.200 -0.672 0.000 0.997 51 S HN 0.708 nan 8.310 nan 0.000 0.477 52 F N 6.246 126.127 119.950 -0.114 0.000 2.669 52 F HA 0.548 5.077 4.527 0.003 0.000 0.315 52 F C -2.498 173.284 175.800 -0.029 0.000 1.109 52 F CA -1.137 56.832 58.000 -0.052 0.000 1.028 52 F CB 1.086 40.082 39.000 -0.007 0.000 1.287 52 F HN 0.487 nan 8.300 nan 0.000 0.452 53 P HA 0.562 nan 4.420 nan 0.000 0.329 53 P C 0.627 177.734 177.300 -0.320 0.000 1.319 53 P CA 0.948 63.483 63.100 -0.941 0.000 0.742 53 P CB 0.345 31.532 31.700 -0.855 0.000 1.564 54 G N -0.483 108.194 108.800 -0.205 0.000 4.655 54 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 54 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 54 G C 0.302 175.188 174.900 -0.023 0.000 1.403 54 G CA 0.558 45.602 45.100 -0.092 0.000 0.931 54 G HN 0.719 nan 8.290 nan 0.000 0.654 55 N N 0.548 119.229 118.700 -0.033 0.000 2.671 55 N HA 0.584 5.325 4.740 0.002 0.000 0.303 55 N C -1.301 174.290 175.510 0.136 0.000 1.277 55 N CA -0.256 52.810 53.050 0.028 0.000 0.933 55 N CB 1.221 39.594 38.487 -0.190 0.000 1.190 55 N HN 0.238 nan 8.380 nan 0.000 0.600 56 D N 0.087 120.616 120.400 0.216 0.000 2.714 56 D HA 0.186 4.827 4.640 0.002 0.000 0.264 56 D C -1.825 174.656 176.300 0.302 0.000 1.231 56 D CA -0.267 53.933 54.000 0.333 0.000 0.802 56 D CB -0.089 40.986 40.800 0.458 0.000 1.319 56 D HN 0.543 nan 8.370 nan 0.000 0.528 57 Y N -0.534 119.927 120.300 0.268 0.000 2.588 57 Y HA 0.908 5.460 4.550 0.002 0.000 0.343 57 Y C -1.283 174.802 175.900 0.308 0.000 1.065 57 Y CA -1.384 56.872 58.100 0.260 0.000 1.038 57 Y CB 1.265 39.870 38.460 0.242 0.000 1.297 57 Y HN 0.126 nan 8.280 nan 0.000 0.467 58 A N 2.031 125.203 122.820 0.588 0.000 2.612 58 A HA 0.720 5.042 4.320 0.002 0.000 0.293 58 A C -2.559 175.208 177.584 0.305 0.000 1.075 58 A CA -0.637 51.688 52.037 0.481 0.000 0.680 58 A CB 1.674 20.951 19.000 0.461 0.000 1.279 58 A HN 0.950 nan 8.150 nan 0.000 0.411 59 F N 1.521 121.390 119.950 -0.135 0.000 2.507 59 F HA 0.687 5.216 4.527 0.003 0.000 0.325 59 F C -1.217 174.202 175.800 -0.636 0.000 1.116 59 F CA -1.104 56.657 58.000 -0.398 0.000 0.930 59 F CB 1.970 40.638 39.000 -0.554 0.000 1.146 59 F HN 0.360 nan 8.300 nan 0.000 0.447 60 V N 7.053 126.038 119.914 -1.548 0.000 2.357 60 V HA 0.441 4.562 4.120 0.002 0.000 0.284 60 V C -0.019 175.079 176.094 -1.661 0.000 1.018 60 V CA -0.856 60.422 62.300 -1.703 0.000 0.841 60 V CB 1.296 31.855 31.823 -2.106 0.000 0.991 60 V HN 0.779 nan 8.190 nan 0.000 0.437 61 R N 3.333 123.048 120.500 -1.308 0.000 2.340 61 R HA 0.462 4.804 4.340 0.002 0.000 0.300 61 R C 0.082 176.121 176.300 -0.435 0.000 1.069 61 R CA -0.072 55.538 56.100 -0.817 0.000 0.984 61 R CB 1.064 31.086 30.300 -0.464 0.000 1.003 61 R HN 0.886 nan 8.270 nan 0.000 0.459 62 T N 0.633 115.041 114.554 -0.244 0.000 2.950 62 T HA 0.729 5.081 4.350 0.002 0.000 0.288 62 T C 0.409 175.079 174.700 -0.050 0.000 1.035 62 T CA -0.559 61.478 62.100 -0.106 0.000 1.028 62 T CB 2.114 70.981 68.868 -0.001 0.000 1.109 62 T HN 0.602 nan 8.240 nan 0.000 0.514 63 G N -0.157 108.627 108.800 -0.026 0.000 3.340 63 G HA2 0.675 4.636 3.960 0.002 0.000 0.176 63 G HA3 0.675 4.636 3.960 0.002 0.000 0.176 63 G C -0.170 174.736 174.900 0.010 0.000 1.103 63 G CA -0.482 44.613 45.100 -0.009 0.000 0.779 63 G HN 1.098 nan 8.290 nan 0.000 0.673 64 A N -1.203 121.622 122.820 0.008 0.000 2.445 64 A HA 0.517 4.838 4.320 0.002 0.000 0.242 64 A C 1.468 179.069 177.584 0.028 0.000 1.075 64 A CA 1.309 53.356 52.037 0.017 0.000 0.777 64 A CB -0.328 18.680 19.000 0.012 0.000 1.013 64 A HN 2.539 nan 8.150 nan 0.000 0.493 65 G N 0.004 108.827 108.800 0.038 0.000 2.159 65 G HA2 -0.137 3.824 3.960 0.002 0.000 0.256 65 G HA3 -0.137 3.824 3.960 0.002 0.000 0.256 65 G C 0.062 175.016 174.900 0.090 0.000 0.977 65 G CA 0.246 45.379 45.100 0.055 0.000 0.652 65 G HN 1.484 nan 8.290 nan 0.000 0.531 66 V N 1.800 121.766 119.914 0.086 0.000 2.357 66 V HA 0.431 4.553 4.120 0.002 0.000 0.284 66 V C -0.331 175.822 176.094 0.098 0.000 1.018 66 V CA -1.283 61.095 62.300 0.131 0.000 0.841 66 V CB 1.551 33.444 31.823 0.117 0.000 0.991 66 V HN 0.308 nan 8.190 nan 0.000 0.437 67 N N 5.546 124.300 118.700 0.089 0.000 2.419 67 N HA 0.451 5.193 4.740 0.002 0.000 0.264 67 N C -0.748 174.792 175.510 0.049 0.000 1.031 67 N CA -0.274 52.805 53.050 0.048 0.000 0.951 67 N CB 2.137 40.632 38.487 0.014 0.000 1.101 67 N HN 0.527 nan 8.380 nan 0.000 0.488 68 L N 3.441 124.698 121.223 0.057 0.000 2.257 68 L HA 0.433 4.775 4.340 0.002 0.000 0.290 68 L C 0.015 176.916 176.870 0.051 0.000 1.044 68 L CA -0.420 54.462 54.840 0.070 0.000 0.810 68 L CB 0.643 42.758 42.059 0.094 0.000 1.193 68 L HN 0.252 nan 8.230 nan 0.000 0.425 69 L N 2.868 124.115 121.223 0.039 0.000 2.334 69 L HA 0.551 4.892 4.340 0.002 0.000 0.276 69 L C 0.647 177.552 176.870 0.059 0.000 1.014 69 L CA -0.600 54.257 54.840 0.029 0.000 0.815 69 L CB 1.949 44.004 42.059 -0.006 0.000 1.268 69 L HN 0.645 nan 8.230 nan 0.000 0.428 70 A N 3.257 126.113 122.820 0.059 0.000 3.135 70 A HA 0.357 4.679 4.320 0.002 0.000 0.253 70 A C -0.003 177.634 177.584 0.089 0.000 1.638 70 A CA -0.093 51.996 52.037 0.087 0.000 1.295 70 A CB -0.441 18.599 19.000 0.067 0.000 1.106 70 A HN 0.769 nan 8.150 nan 0.000 0.648 71 Q N -0.669 119.184 119.800 0.089 0.000 2.416 71 Q HA 0.609 4.950 4.340 0.002 0.000 0.281 71 Q C -1.512 174.535 176.000 0.080 0.000 1.067 71 Q CA -0.818 55.025 55.803 0.065 0.000 0.809 71 Q CB 2.813 31.554 28.738 0.005 0.000 1.418 71 Q HN 0.191 nan 8.270 nan 0.000 0.411 72 V N 1.747 121.713 119.914 0.087 0.000 2.604 72 V HA 0.285 4.407 4.120 0.002 0.000 0.305 72 V C -0.372 175.740 176.094 0.030 0.000 1.043 72 V CA -0.938 61.420 62.300 0.096 0.000 0.888 72 V CB 1.937 33.895 31.823 0.225 0.000 0.995 72 V HN 0.664 nan 8.190 nan 0.000 0.429 73 N N 3.582 122.270 118.700 -0.020 0.000 2.475 73 N HA 0.025 4.767 4.740 0.002 0.000 0.267 73 N C 0.851 176.312 175.510 -0.082 0.000 1.169 73 N CA 0.024 52.965 53.050 -0.183 0.000 0.947 73 N CB 0.824 39.051 38.487 -0.434 0.000 1.061 73 N HN 0.802 nan 8.380 nan 0.000 0.466 74 N N 3.559 122.105 118.700 -0.258 0.000 2.398 74 N HA -0.086 4.655 4.740 0.002 0.000 0.188 74 N C -0.259 175.174 175.510 -0.129 0.000 1.122 74 N CA 0.078 52.858 53.050 -0.451 0.000 0.866 74 N CB -0.556 37.392 38.487 -0.898 0.000 0.970 74 N HN 0.562 nan 8.380 nan 0.000 0.462 75 Y N -0.981 119.262 120.300 -0.093 0.000 4.324 75 Y HA -0.271 4.281 4.550 0.002 0.000 0.224 75 Y C 0.465 176.319 175.900 -0.077 0.000 1.113 75 Y CA 0.898 58.978 58.100 -0.034 0.000 1.887 75 Y CB -2.310 36.188 38.460 0.063 0.000 1.602 75 Y HN 0.200 nan 8.280 nan 0.000 0.654 76 S N -1.030 114.624 115.700 -0.077 0.000 2.754 76 S HA 0.459 4.930 4.470 0.002 0.000 0.247 76 S C 1.334 175.874 174.600 -0.100 0.000 1.031 76 S CA 0.398 58.549 58.200 -0.081 0.000 1.014 76 S CB 0.940 64.063 63.200 -0.129 0.000 0.918 76 S HN 1.011 nan 8.310 nan 0.000 0.519 77 G N 0.939 109.668 108.800 -0.119 0.000 2.141 77 G HA2 -0.130 3.832 3.960 0.002 0.000 0.242 77 G HA3 -0.130 3.832 3.960 0.002 0.000 0.242 77 G C 0.239 175.058 174.900 -0.135 0.000 0.982 77 G CA -0.145 44.886 45.100 -0.116 0.000 0.662 77 G HN 0.847 nan 8.290 nan 0.000 0.527 78 G N -1.226 107.471 108.800 -0.172 0.000 3.042 78 G HA2 0.824 4.786 3.960 0.002 0.000 0.278 78 G HA3 0.824 4.786 3.960 0.002 0.000 0.278 78 G C -0.742 174.043 174.900 -0.191 0.000 1.371 78 G CA -0.958 44.041 45.100 -0.168 0.000 1.009 78 G HN 0.430 nan 8.290 nan 0.000 0.523 79 R N -1.683 118.723 120.500 -0.157 0.000 2.771 79 R HA 0.620 4.961 4.340 0.002 0.000 0.274 79 R C -1.136 175.099 176.300 -0.108 0.000 0.987 79 R CA -0.562 55.459 56.100 -0.133 0.000 0.908 79 R CB 2.602 32.845 30.300 -0.095 0.000 1.213 79 R HN 0.363 nan 8.270 nan 0.000 0.468 80 V N 2.829 122.705 119.914 -0.064 0.000 2.398 80 V HA 0.291 4.413 4.120 0.002 0.000 0.286 80 V C -0.242 175.882 176.094 0.049 0.000 1.026 80 V CA -0.906 61.392 62.300 -0.004 0.000 0.868 80 V CB 1.593 33.456 31.823 0.067 0.000 0.982 80 V HN 0.553 nan 8.190 nan 0.000 0.443 81 Q N 2.750 122.574 119.800 0.040 0.000 2.313 81 Q HA 0.254 4.595 4.340 0.002 0.000 0.266 81 Q C -0.486 175.565 176.000 0.084 0.000 0.989 81 Q CA -0.073 55.761 55.803 0.051 0.000 0.890 81 Q CB 1.734 30.489 28.738 0.028 0.000 1.200 81 Q HN 0.574 nan 8.270 nan 0.000 0.396 82 V N 2.847 122.822 119.914 0.102 0.000 2.389 82 V HA 0.195 4.316 4.120 0.002 0.000 0.264 82 V C 0.866 176.994 176.094 0.055 0.000 1.049 82 V CA 0.186 62.549 62.300 0.105 0.000 0.932 82 V CB 0.767 32.684 31.823 0.157 0.000 1.011 82 V HN 0.899 nan 8.190 nan 0.000 0.475 83 A N 3.824 126.664 122.820 0.033 0.000 2.197 83 A HA 0.733 5.054 4.320 0.002 0.000 0.210 83 A C 1.024 178.607 177.584 -0.001 0.000 1.180 83 A CA 0.749 52.795 52.037 0.015 0.000 0.846 83 A CB 0.257 19.262 19.000 0.009 0.000 0.884 83 A HN 1.147 nan 8.150 nan 0.000 0.487 84 G N -1.324 107.469 108.800 -0.011 0.000 2.341 84 G HA2 0.432 4.393 3.960 0.002 0.000 0.299 84 G HA3 0.432 4.393 3.960 0.002 0.000 0.299 84 G C -0.747 174.136 174.900 -0.030 0.000 1.274 84 G CA 0.039 45.119 45.100 -0.033 0.000 0.853 84 G HN 0.912 nan 8.290 nan 0.000 0.493 85 H N -2.092 116.910 119.070 -0.114 0.000 2.924 85 H HA 0.547 5.104 4.556 0.002 0.000 0.229 85 H C -0.254 175.019 175.328 -0.092 0.000 1.345 85 H CA -0.082 55.880 56.048 -0.145 0.000 1.044 85 H CB -0.058 29.597 29.762 -0.178 0.000 2.221 85 H HN 0.402 nan 8.280 nan 0.000 0.574 86 T N 1.631 116.069 114.554 -0.193 0.000 2.814 86 T HA 0.495 4.846 4.350 0.002 0.000 0.297 86 T C 0.783 175.445 174.700 -0.062 0.000 0.956 86 T CA 0.035 62.049 62.100 -0.143 0.000 1.123 86 T CB 0.711 69.505 68.868 -0.124 0.000 0.902 86 T HN 0.687 nan 8.240 nan 0.000 0.528 87 A N 3.082 125.882 122.820 -0.034 0.000 2.477 87 A HA 0.619 4.940 4.320 0.002 0.000 0.246 87 A C 0.659 178.234 177.584 -0.015 0.000 1.078 87 A CA -0.640 51.392 52.037 -0.009 0.000 0.770 87 A CB 0.004 19.010 19.000 0.010 0.000 1.011 87 A HN 1.021 nan 8.150 nan 0.000 0.494 88 A N 3.960 126.773 122.820 -0.012 0.000 2.304 88 A HA 0.760 5.082 4.320 0.002 0.000 0.301 88 A C -2.082 175.498 177.584 -0.006 0.000 1.132 88 A CA -1.554 50.475 52.037 -0.014 0.000 0.819 88 A CB 0.048 19.036 19.000 -0.020 0.000 1.094 88 A HN 0.731 nan 8.150 nan 0.000 0.492 89 P HA 0.304 nan 4.420 nan 0.000 0.276 89 P C -0.213 177.087 177.300 -0.000 0.000 1.261 89 P CA -0.401 62.699 63.100 0.000 0.000 0.800 89 P CB 0.483 32.182 31.700 -0.001 0.000 1.066 90 V N 0.595 120.512 119.914 0.006 0.000 2.814 90 V HA 0.189 4.310 4.120 0.002 0.000 0.307 90 V C 1.854 177.947 176.094 -0.001 0.000 1.089 90 V CA 2.110 64.413 62.300 0.005 0.000 1.212 90 V CB -0.529 31.300 31.823 0.011 0.000 0.912 90 V HN 1.115 nan 8.190 nan 0.000 0.497 91 G N 3.484 112.281 108.800 -0.005 0.000 2.217 91 G HA2 -0.249 3.713 3.960 0.002 0.000 0.246 91 G HA3 -0.249 3.713 3.960 0.002 0.000 0.246 91 G C 0.408 175.301 174.900 -0.011 0.000 0.990 91 G CA 0.149 45.245 45.100 -0.007 0.000 0.627 91 G HN 0.795 nan 8.290 nan 0.000 0.522 92 S N 1.025 116.716 115.700 -0.015 0.000 2.562 92 S HA 0.564 5.036 4.470 0.002 0.000 0.281 92 S C 0.785 175.368 174.600 -0.028 0.000 1.333 92 S CA 0.293 58.482 58.200 -0.019 0.000 1.052 92 S CB 1.375 64.562 63.200 -0.022 0.000 0.884 92 S HN 1.557 nan 8.310 nan 0.000 0.506 93 A N 2.787 125.595 122.820 -0.022 0.000 2.409 93 A HA 0.525 4.846 4.320 0.002 0.000 0.267 93 A C 0.143 177.697 177.584 -0.050 0.000 1.127 93 A CA -0.537 51.483 52.037 -0.028 0.000 0.795 93 A CB -0.305 18.692 19.000 -0.006 0.000 1.061 93 A HN 0.912 nan 8.150 nan 0.000 0.502 94 V N -0.450 119.410 119.914 -0.091 0.000 2.962 94 V HA 0.793 4.914 4.120 0.002 0.000 0.313 94 V C -0.359 175.602 176.094 -0.222 0.000 1.099 94 V CA -0.992 61.219 62.300 -0.149 0.000 0.971 94 V CB 1.136 32.834 31.823 -0.207 0.000 1.028 94 V HN 0.914 nan 8.190 nan 0.000 0.430 95 c N 2.909 121.314 118.600 -0.324 0.000 2.563 95 c HA 0.801 5.372 4.570 0.002 0.000 0.314 95 c C -0.096 173.617 174.090 -0.627 0.000 1.199 95 c CA -0.562 55.391 56.329 -0.626 0.000 1.564 95 c CB 1.665 43.514 42.510 -1.100 0.000 2.173 95 c HN 1.118 nan 8.230 nan 0.000 0.485 96 R N 1.365 121.531 120.500 -0.557 0.000 2.589 96 R HA 0.639 4.981 4.340 0.002 0.000 0.293 96 R C -0.768 175.419 176.300 -0.189 0.000 0.963 96 R CA 0.099 56.056 56.100 -0.238 0.000 0.905 96 R CB 1.610 31.941 30.300 0.050 0.000 1.144 96 R HN 0.775 nan 8.270 nan 0.000 0.459 97 S N 1.795 117.525 115.700 0.049 0.000 2.478 97 S HA 0.756 5.228 4.470 0.002 0.000 0.312 97 S C -0.896 173.827 174.600 0.205 0.000 1.094 97 S CA -0.405 57.963 58.200 0.279 0.000 1.081 97 S CB 1.485 64.964 63.200 0.464 0.000 1.007 97 S HN 0.825 nan 8.310 nan 0.000 0.475 98 G N 1.291 110.170 108.800 0.132 0.000 2.704 98 G HA2 0.433 4.395 3.960 0.002 0.000 0.293 98 G HA3 0.433 4.395 3.960 0.002 0.000 0.293 98 G C 0.404 175.261 174.900 -0.072 0.000 1.421 98 G CA -0.181 44.960 45.100 0.067 0.000 0.870 98 G HN 0.884 nan 8.290 nan 0.000 0.492 99 S N -0.772 114.937 115.700 0.015 0.000 2.561 99 S HA 0.009 4.480 4.470 0.002 0.000 0.225 99 S C 1.559 176.122 174.600 -0.063 0.000 0.977 99 S CA 1.572 59.784 58.200 0.021 0.000 0.926 99 S CB 0.126 63.381 63.200 0.092 0.000 0.769 99 S HN 0.424 nan 8.310 nan 0.000 0.533 100 T N 1.948 116.456 114.554 -0.076 0.000 3.021 100 T HA 0.069 4.421 4.350 0.002 0.000 0.245 100 T C 1.912 176.565 174.700 -0.078 0.000 1.028 100 T CA 1.361 63.424 62.100 -0.062 0.000 1.139 100 T CB -0.146 68.696 68.868 -0.043 0.000 0.884 100 T HN 0.760 nan 8.240 nan 0.000 0.457 101 T N -1.395 113.104 114.554 -0.091 0.000 3.010 101 T HA 0.551 4.902 4.350 0.002 0.000 0.257 101 T C 1.389 176.109 174.700 0.034 0.000 1.020 101 T CA 0.628 62.717 62.100 -0.019 0.000 0.938 101 T CB 0.357 69.172 68.868 -0.090 0.000 1.049 101 T HN 0.540 nan 8.240 nan 0.000 0.522 102 G N 1.453 110.080 108.800 -0.289 0.000 2.509 102 G HA2 -0.245 3.716 3.960 0.002 0.000 0.256 102 G HA3 -0.245 3.716 3.960 0.002 0.000 0.256 102 G C -0.670 174.234 174.900 0.007 0.000 1.152 102 G CA -0.128 44.637 45.100 -0.558 0.000 0.951 102 G HN 0.638 nan 8.290 nan 0.000 0.559 103 W N 3.579 124.813 121.300 -0.111 0.000 2.329 103 W HA 0.723 5.385 4.660 0.002 0.000 0.312 103 W C -0.774 175.565 176.519 -0.300 0.000 1.054 103 W CA -0.305 57.015 57.345 -0.041 0.000 1.245 103 W CB 0.492 29.967 29.460 0.025 0.000 1.255 103 W HN 0.644 nan 8.180 nan 0.000 0.436 104 H N 4.405 123.319 119.070 -0.259 0.000 2.894 104 H HA 0.392 4.950 4.556 0.002 0.000 0.367 104 H C -0.611 174.518 175.328 -0.332 0.000 1.144 104 H CA -0.303 55.629 56.048 -0.192 0.000 1.180 104 H CB 2.246 31.962 29.762 -0.078 0.000 1.758 104 H HN 0.230 nan 8.280 nan 0.000 0.541 105 c N 0.943 119.476 118.600 -0.111 0.000 2.771 105 c HA 0.935 5.506 4.570 0.002 0.000 0.333 105 c C 1.027 175.086 174.090 -0.051 0.000 1.267 105 c CA -0.268 55.970 56.329 -0.152 0.000 1.721 105 c CB 1.700 44.130 42.510 -0.133 0.000 2.222 105 c HN 1.049 nan 8.230 nan 0.000 0.485 106 G N 0.229 108.991 108.800 -0.063 0.000 2.510 106 G HA2 0.727 4.689 3.960 0.002 0.000 0.277 106 G HA3 0.727 4.689 3.960 0.002 0.000 0.277 106 G C -1.064 173.809 174.900 -0.045 0.000 1.223 106 G CA 0.401 45.480 45.100 -0.034 0.000 0.887 106 G HN 1.050 nan 8.290 nan 0.000 0.485 107 T N -1.782 112.749 114.554 -0.039 0.000 2.903 107 T HA 0.689 5.040 4.350 0.002 0.000 0.299 107 T C -0.537 174.139 174.700 -0.041 0.000 1.093 107 T CA -0.601 61.476 62.100 -0.039 0.000 1.002 107 T CB 1.707 70.561 68.868 -0.023 0.000 1.127 107 T HN 0.572 nan 8.240 nan 0.000 0.488 108 I N 2.966 123.512 120.570 -0.040 0.000 2.471 108 I HA 0.222 4.393 4.170 0.002 0.000 0.286 108 I C 1.665 177.772 176.117 -0.016 0.000 1.079 108 I CA -0.277 61.006 61.300 -0.029 0.000 1.398 108 I CB 1.447 39.434 38.000 -0.023 0.000 1.403 108 I HN 1.056 nan 8.210 nan 0.000 0.530 109 T N 1.844 116.387 114.554 -0.017 0.000 2.971 109 T HA 0.548 4.900 4.350 0.002 0.000 0.252 109 T C 0.320 175.025 174.700 0.008 0.000 1.022 109 T CA 0.006 62.100 62.100 -0.011 0.000 0.980 109 T CB 0.531 69.384 68.868 -0.025 0.000 1.044 109 T HN 0.645 nan 8.240 nan 0.000 0.501 110 A N 0.534 123.368 122.820 0.023 0.000 2.608 110 A HA 0.728 5.049 4.320 0.002 0.000 0.292 110 A C -1.705 175.924 177.584 0.075 0.000 1.066 110 A CA -0.995 51.073 52.037 0.051 0.000 0.676 110 A CB 0.920 19.963 19.000 0.071 0.000 1.277 110 A HN 0.316 nan 8.150 nan 0.000 0.413 111 L N 0.522 121.792 121.223 0.077 0.000 2.303 111 L HA 0.580 4.922 4.340 0.002 0.000 0.266 111 L C 0.645 177.574 176.870 0.100 0.000 1.011 111 L CA -0.962 53.934 54.840 0.093 0.000 0.818 111 L CB 1.263 43.364 42.059 0.069 0.000 1.326 111 L HN 0.901 nan 8.230 nan 0.000 0.435 112 N N 0.446 119.212 118.700 0.110 0.000 2.727 112 N HA -0.177 4.565 4.740 0.002 0.000 0.249 112 N C -0.625 174.944 175.510 0.098 0.000 1.048 112 N CA 0.515 53.623 53.050 0.097 0.000 0.714 112 N CB -0.545 37.983 38.487 0.068 0.000 0.959 112 N HN 0.650 nan 8.380 nan 0.000 0.544 113 S N -0.468 115.319 115.700 0.145 0.000 2.617 113 S HA 0.550 5.021 4.470 0.002 0.000 0.269 113 S C 0.202 174.830 174.600 0.047 0.000 1.292 113 S CA -0.431 57.857 58.200 0.147 0.000 1.010 113 S CB 1.358 64.764 63.200 0.343 0.000 0.944 113 S HN 0.301 nan 8.310 nan 0.000 0.536 114 S N 0.940 116.613 115.700 -0.044 0.000 2.532 114 S HA 0.740 5.211 4.470 0.002 0.000 0.301 114 S C -0.516 173.878 174.600 -0.343 0.000 1.083 114 S CA -0.762 57.349 58.200 -0.150 0.000 1.025 114 S CB 1.481 64.621 63.200 -0.100 0.000 1.056 114 S HN 0.652 nan 8.310 nan 0.000 0.494 115 V N 0.076 119.707 119.914 -0.471 0.000 3.040 115 V HA 0.822 4.943 4.120 0.002 0.000 0.312 115 V C -0.702 175.078 176.094 -0.522 0.000 1.115 115 V CA -0.680 61.229 62.300 -0.651 0.000 0.998 115 V CB 1.880 33.033 31.823 -1.117 0.000 1.042 115 V HN 0.697 nan 8.190 nan 0.000 0.433 116 T N 3.192 117.472 114.554 -0.456 0.000 2.842 116 T HA 0.585 4.936 4.350 0.002 0.000 0.308 116 T C -0.734 173.786 174.700 -0.300 0.000 1.041 116 T CA 0.057 61.973 62.100 -0.306 0.000 0.964 116 T CB 0.105 68.869 68.868 -0.174 0.000 0.972 116 T HN 0.613 nan 8.240 nan 0.000 0.460 117 Y N 2.685 122.933 120.300 -0.086 0.000 2.295 117 Y HA 0.234 4.786 4.550 0.003 0.000 0.331 117 Y C -1.082 174.795 175.900 -0.038 0.000 1.311 117 Y CA -2.346 55.729 58.100 -0.042 0.000 1.430 117 Y CB 0.276 38.760 38.460 0.041 0.000 1.339 117 Y HN 0.432 nan 8.280 nan 0.000 0.552 118 P HA -0.211 nan 4.420 nan 0.000 0.217 118 P C 0.529 177.867 177.300 0.064 0.000 1.151 118 P CA 1.784 64.933 63.100 0.081 0.000 0.849 118 P CB 0.245 31.986 31.700 0.069 0.000 0.787 119 E N -1.387 118.874 120.200 0.101 0.000 2.358 119 E HA 0.278 4.630 4.350 0.002 0.000 0.195 119 E C 1.187 177.737 176.600 -0.083 0.000 1.010 119 E CA 0.746 57.161 56.400 0.025 0.000 0.856 119 E CB -0.195 29.567 29.700 0.104 0.000 0.795 119 E HN 0.258 nan 8.360 nan 0.000 0.504 120 G N -1.097 107.665 108.800 -0.063 0.000 2.369 120 G HA2 0.012 3.973 3.960 0.002 0.000 0.293 120 G HA3 0.012 3.973 3.960 0.002 0.000 0.293 120 G C -0.883 173.951 174.900 -0.110 0.000 1.301 120 G CA -0.742 44.290 45.100 -0.114 0.000 0.913 120 G HN -0.093 nan 8.290 nan 0.000 0.540 121 T N 0.176 114.652 114.554 -0.131 0.000 2.856 121 T HA 0.562 4.914 4.350 0.002 0.000 0.292 121 T C 0.093 174.720 174.700 -0.121 0.000 0.980 121 T CA -0.219 61.800 62.100 -0.135 0.000 1.091 121 T CB 1.544 70.342 68.868 -0.116 0.000 0.936 121 T HN 0.797 nan 8.240 nan 0.000 0.503 122 V N 4.502 124.356 119.914 -0.099 0.000 2.495 122 V HA 0.542 4.664 4.120 0.002 0.000 0.298 122 V C 0.173 176.244 176.094 -0.038 0.000 1.031 122 V CA -0.918 61.374 62.300 -0.013 0.000 0.871 122 V CB 1.784 33.718 31.823 0.185 0.000 0.988 122 V HN 0.757 nan 8.190 nan 0.000 0.432 123 R N 1.943 122.448 120.500 0.007 0.000 2.923 123 R HA 0.731 5.072 4.340 0.002 0.000 0.252 123 R C 0.878 177.222 176.300 0.073 0.000 1.130 123 R CA -0.289 55.820 56.100 0.016 0.000 1.043 123 R CB 1.474 31.779 30.300 0.007 0.000 1.205 123 R HN 1.021 nan 8.270 nan 0.000 0.495 124 G N 0.620 109.468 108.800 0.080 0.000 2.147 124 G HA2 -0.243 3.719 3.960 0.002 0.000 0.244 124 G HA3 -0.243 3.719 3.960 0.002 0.000 0.244 124 G C -0.168 174.826 174.900 0.156 0.000 1.005 124 G CA -0.090 45.077 45.100 0.111 0.000 0.713 124 G HN 0.254 nan 8.290 nan 0.000 0.515 125 L N 0.069 121.400 121.223 0.180 0.000 2.357 125 L HA 0.566 4.908 4.340 0.002 0.000 0.273 125 L C 1.106 178.155 176.870 0.299 0.000 1.080 125 L CA -1.098 53.904 54.840 0.269 0.000 0.803 125 L CB 1.206 43.451 42.059 0.311 0.000 1.174 125 L HN 0.037 nan 8.230 nan 0.000 0.443 126 I N 2.755 123.520 120.570 0.326 0.000 2.396 126 I HA 0.194 4.365 4.170 0.002 0.000 0.289 126 I C 0.444 176.732 176.117 0.285 0.000 1.056 126 I CA -0.018 61.446 61.300 0.273 0.000 1.365 126 I CB 0.553 38.701 38.000 0.248 0.000 1.407 126 I HN 0.542 nan 8.210 nan 0.000 0.509 127 R N 5.249 125.832 120.500 0.138 0.000 2.297 127 R HA 0.511 4.853 4.340 0.002 0.000 0.308 127 R C -0.324 175.909 176.300 -0.113 0.000 1.029 127 R CA -0.187 55.815 56.100 -0.164 0.000 0.929 127 R CB 1.159 31.383 30.300 -0.127 0.000 1.046 127 R HN 0.822 nan 8.270 nan 0.000 0.461 128 T N -0.939 113.510 114.554 -0.175 0.000 2.865 128 T HA 0.204 4.556 4.350 0.002 0.000 0.294 128 T C 0.632 175.279 174.700 -0.089 0.000 1.119 128 T CA -0.513 61.556 62.100 -0.053 0.000 1.007 128 T CB 1.656 70.576 68.868 0.088 0.000 1.225 128 T HN 0.566 nan 8.240 nan 0.000 0.515 129 T N -1.110 113.418 114.554 -0.044 0.000 3.163 129 T HA 0.331 4.682 4.350 0.002 0.000 0.252 129 T C 0.582 175.276 174.700 -0.010 0.000 1.056 129 T CA -0.327 61.751 62.100 -0.037 0.000 0.947 129 T CB -0.518 68.334 68.868 -0.027 0.000 1.016 129 T HN 0.529 nan 8.240 nan 0.000 0.554 130 V N 2.955 122.885 119.914 0.027 0.000 2.715 130 V HA 0.256 4.377 4.120 0.002 0.000 0.299 130 V C 1.463 177.576 176.094 0.032 0.000 1.054 130 V CA -1.391 60.941 62.300 0.053 0.000 1.077 130 V CB 0.066 31.969 31.823 0.132 0.000 0.972 130 V HN 0.816 nan 8.190 nan 0.000 0.484 131 c N 3.090 121.681 118.600 -0.016 0.000 2.443 131 c HA 0.975 5.547 4.570 0.002 0.000 0.369 131 c C 0.241 174.281 174.090 -0.083 0.000 1.241 131 c CA -0.325 55.958 56.329 -0.076 0.000 2.413 131 c CB 0.176 42.593 42.510 -0.155 0.000 2.451 131 c HN 1.293 nan 8.230 nan 0.000 0.595 132 A N 1.403 124.172 122.820 -0.085 0.000 2.612 132 A HA 0.818 5.139 4.320 0.002 0.000 0.293 132 A C -1.059 176.483 177.584 -0.070 0.000 1.075 132 A CA -0.553 51.440 52.037 -0.074 0.000 0.680 132 A CB 1.165 20.136 19.000 -0.048 0.000 1.279 132 A HN 0.930 nan 8.150 nan 0.000 0.411 133 E N 0.242 120.405 120.200 -0.061 0.000 2.378 133 E HA 0.545 4.897 4.350 0.002 0.000 0.265 133 E C -2.787 173.794 176.600 -0.031 0.000 0.932 133 E CA -2.138 54.233 56.400 -0.047 0.000 0.795 133 E CB 2.036 31.702 29.700 -0.057 0.000 1.296 133 E HN 0.403 nan 8.360 nan 0.000 0.438 134 P HA 0.063 nan 4.420 nan 0.000 0.268 134 P C 0.394 177.679 177.300 -0.025 0.000 1.204 134 P CA 0.844 63.931 63.100 -0.022 0.000 0.768 134 P CB 0.562 32.246 31.700 -0.027 0.000 0.842 135 G N 2.843 111.630 108.800 -0.022 0.000 2.339 135 G HA2 -0.210 3.751 3.960 0.002 0.000 0.209 135 G HA3 -0.210 3.751 3.960 0.002 0.000 0.209 135 G C 0.898 175.787 174.900 -0.018 0.000 1.015 135 G CA 0.001 45.081 45.100 -0.034 0.000 0.635 135 G HN 0.459 nan 8.290 nan 0.000 0.499 136 D N 1.485 121.882 120.400 -0.006 0.000 2.317 136 D HA 0.178 4.820 4.640 0.002 0.000 0.211 136 D C 1.469 177.795 176.300 0.043 0.000 0.966 136 D CA 0.907 54.917 54.000 0.017 0.000 0.876 136 D CB -0.056 40.749 40.800 0.009 0.000 0.927 136 D HN 0.381 nan 8.370 nan 0.000 0.519 137 S N -0.695 115.029 115.700 0.040 0.000 2.573 137 S HA 0.267 4.738 4.470 0.002 0.000 0.297 137 S C 1.580 176.211 174.600 0.052 0.000 1.280 137 S CA 0.852 59.090 58.200 0.062 0.000 1.061 137 S CB 0.848 64.119 63.200 0.118 0.000 0.812 137 S HN 0.483 nan 8.310 nan 0.000 0.500 138 G N 2.159 111.007 108.800 0.081 0.000 2.241 138 G HA2 -0.195 3.767 3.960 0.002 0.000 0.244 138 G HA3 -0.195 3.767 3.960 0.002 0.000 0.244 138 G C 0.454 175.446 174.900 0.153 0.000 0.998 138 G CA 0.009 45.194 45.100 0.142 0.000 0.621 138 G HN 1.134 nan 8.290 nan 0.000 0.519 139 G N 0.194 109.072 108.800 0.130 0.000 2.651 139 G HA2 0.513 4.474 3.960 0.002 0.000 0.260 139 G HA3 0.513 4.474 3.960 0.002 0.000 0.260 139 G C 0.437 175.368 174.900 0.052 0.000 1.216 139 G CA 0.760 45.910 45.100 0.085 0.000 0.913 139 G HN 1.017 nan 8.290 nan 0.000 0.535 140 S N -0.844 114.798 115.700 -0.098 0.000 2.565 140 S HA 0.342 4.814 4.470 0.002 0.000 0.276 140 S C -0.357 174.258 174.600 0.025 0.000 1.326 140 S CA -0.348 57.686 58.200 -0.276 0.000 1.045 140 S CB 1.465 64.411 63.200 -0.424 0.000 0.918 140 S HN 0.509 nan 8.310 nan 0.000 0.505 141 L N 3.879 125.184 121.223 0.138 0.000 2.325 141 L HA 0.613 4.954 4.340 0.002 0.000 0.281 141 L C -1.341 175.595 176.870 0.109 0.000 1.004 141 L CA -0.306 54.492 54.840 -0.072 0.000 0.823 141 L CB 0.819 42.577 42.059 -0.502 0.000 1.236 141 L HN 0.638 nan 8.230 nan 0.000 0.415 142 L N 4.606 125.840 121.223 0.018 0.000 2.346 142 L HA 0.835 5.177 4.340 0.002 0.000 0.274 142 L C -0.219 176.646 176.870 -0.009 0.000 1.007 142 L CA -0.800 54.093 54.840 0.087 0.000 0.818 142 L CB 2.031 44.202 42.059 0.187 0.000 1.284 142 L HN 0.735 nan 8.230 nan 0.000 0.424 143 A N 2.233 125.057 122.820 0.007 0.000 2.316 143 A HA 0.682 5.003 4.320 0.002 0.000 0.324 143 A C 0.639 178.244 177.584 0.034 0.000 1.375 143 A CA 0.239 52.275 52.037 -0.001 0.000 0.882 143 A CB 0.361 19.349 19.000 -0.019 0.000 1.152 143 A HN 1.008 nan 8.150 nan 0.000 0.512 144 G N 2.580 111.419 108.800 0.064 0.000 2.602 144 G HA2 -0.345 3.617 3.960 0.002 0.000 0.310 144 G HA3 -0.345 3.617 3.960 0.002 0.000 0.310 144 G C 0.617 175.580 174.900 0.105 0.000 1.183 144 G CA 0.571 45.722 45.100 0.084 0.000 0.979 144 G HN 0.766 nan 8.290 nan 0.000 0.545 145 N N 1.734 120.477 118.700 0.071 0.000 2.251 145 N HA 0.123 4.864 4.740 0.002 0.000 0.217 145 N C -0.115 175.424 175.510 0.049 0.000 1.124 145 N CA 0.286 53.381 53.050 0.075 0.000 0.843 145 N CB 0.648 39.167 38.487 0.052 0.000 1.024 145 N HN 0.445 nan 8.380 nan 0.000 0.501 146 Q N 0.743 120.561 119.800 0.031 0.000 2.333 146 Q HA 0.418 4.760 4.340 0.002 0.000 0.265 146 Q C -0.431 175.550 176.000 -0.032 0.000 0.989 146 Q CA -0.495 55.299 55.803 -0.015 0.000 0.842 146 Q CB 2.224 30.945 28.738 -0.028 0.000 1.262 146 Q HN 0.121 nan 8.270 nan 0.000 0.451 147 A N 2.940 125.671 122.820 -0.148 0.000 2.488 147 A HA 0.100 4.422 4.320 0.002 0.000 0.249 147 A C 0.742 178.237 177.584 -0.150 0.000 1.083 147 A CA 0.176 51.998 52.037 -0.358 0.000 0.768 147 A CB 0.344 18.657 19.000 -1.145 0.000 1.017 147 A HN 0.627 nan 8.150 nan 0.000 0.496 148 Q N 1.411 121.210 119.800 -0.003 0.000 2.462 148 Q HA 0.294 4.635 4.340 0.002 0.000 0.224 148 Q C 0.851 176.915 176.000 0.108 0.000 0.911 148 Q CA 1.245 57.062 55.803 0.025 0.000 0.925 148 Q CB 0.709 29.433 28.738 -0.024 0.000 1.063 148 Q HN 1.058 nan 8.270 nan 0.000 0.572 149 G N 0.067 109.013 108.800 0.243 0.000 2.451 149 G HA2 0.460 4.421 3.960 0.002 0.000 0.292 149 G HA3 0.460 4.421 3.960 0.002 0.000 0.292 149 G C -1.584 173.614 174.900 0.497 0.000 1.427 149 G CA -0.157 45.150 45.100 0.344 0.000 0.792 149 G HN 0.084 nan 8.290 nan 0.000 0.498 150 V N -2.262 117.950 119.914 0.498 0.000 2.715 150 V HA 0.840 4.961 4.120 0.002 0.000 0.310 150 V C 0.265 176.653 176.094 0.490 0.000 1.054 150 V CA -0.768 61.801 62.300 0.448 0.000 0.928 150 V CB 1.396 33.419 31.823 0.334 0.000 1.007 150 V HN 0.892 nan 8.190 nan 0.000 0.437 151 T N 3.273 118.055 114.554 0.380 0.000 2.867 151 T HA 0.153 4.505 4.350 0.002 0.000 0.297 151 T C 1.039 175.754 174.700 0.025 0.000 0.989 151 T CA 0.999 63.096 62.100 -0.004 0.000 1.159 151 T CB 1.102 69.986 68.868 0.027 0.000 0.928 151 T HN 1.051 nan 8.240 nan 0.000 0.538 152 S N 2.251 117.928 115.700 -0.039 0.000 2.527 152 S HA 0.573 5.044 4.470 0.002 0.000 0.225 152 S C 0.936 175.626 174.600 0.150 0.000 1.046 152 S CA 0.739 59.049 58.200 0.185 0.000 0.929 152 S CB -0.067 63.314 63.200 0.302 0.000 0.851 152 S HN 1.082 nan 8.310 nan 0.000 0.565 153 G N -1.527 107.363 108.800 0.150 0.000 2.325 153 G HA2 0.512 4.474 3.960 0.002 0.000 0.295 153 G HA3 0.512 4.474 3.960 0.002 0.000 0.295 153 G C -0.184 174.878 174.900 0.270 0.000 1.274 153 G CA 0.013 45.227 45.100 0.189 0.000 0.857 153 G HN 1.279 nan 8.290 nan 0.000 0.499 154 G N -1.346 107.616 108.800 0.271 0.000 2.455 154 G HA2 0.694 4.656 3.960 0.002 0.000 0.223 154 G HA3 0.694 4.656 3.960 0.002 0.000 0.223 154 G C -0.434 174.561 174.900 0.159 0.000 1.226 154 G CA 1.009 46.284 45.100 0.292 0.000 0.948 154 G HN 2.276 nan 8.290 nan 0.000 0.478 155 S N -1.050 114.720 115.700 0.117 0.000 2.599 155 S HA 0.958 5.429 4.470 0.002 0.000 0.287 155 S C 0.505 175.122 174.600 0.027 0.000 1.105 155 S CA 0.576 58.815 58.200 0.065 0.000 0.899 155 S CB 1.613 64.854 63.200 0.069 0.000 1.100 155 S HN 2.900 nan 8.310 nan 0.000 0.482 156 G N 1.485 110.292 108.800 0.012 0.000 2.632 156 G HA2 0.131 4.093 3.960 0.002 0.000 0.224 156 G HA3 0.131 4.093 3.960 0.002 0.000 0.224 156 G C -0.788 174.100 174.900 -0.020 0.000 1.341 156 G CA 0.118 45.215 45.100 -0.005 0.000 0.880 156 G HN 2.022 nan 8.290 nan 0.000 0.566 157 N N -3.684 114.994 118.700 -0.036 0.000 3.277 157 N HA 0.509 5.251 4.740 0.002 0.000 0.278 157 N C 0.309 175.766 175.510 -0.089 0.000 1.544 157 N CA 0.119 53.133 53.050 -0.059 0.000 0.869 157 N CB 0.738 39.198 38.487 -0.045 0.000 1.584 157 N HN 0.866 nan 8.380 nan 0.000 0.564 158 c N -0.565 117.955 118.600 -0.132 0.000 2.697 158 c HA 0.309 4.880 4.570 0.002 0.000 0.267 158 c C 1.986 176.023 174.090 -0.088 0.000 1.278 158 c CA -0.048 56.163 56.329 -0.197 0.000 1.708 158 c CB -1.504 40.746 42.510 -0.433 0.000 1.860 158 c HN 0.574 nan 8.230 nan 0.000 0.589 159 R N 0.797 121.267 120.500 -0.050 0.000 2.090 159 R HA -0.035 4.307 4.340 0.002 0.000 0.219 159 R C 2.102 178.396 176.300 -0.009 0.000 1.100 159 R CA 1.866 57.957 56.100 -0.016 0.000 0.991 159 R CB -0.299 29.994 30.300 -0.012 0.000 0.893 159 R HN 0.614 nan 8.270 nan 0.000 0.443 160 T N -2.920 111.625 114.554 -0.016 0.000 3.010 160 T HA 0.379 4.730 4.350 0.002 0.000 0.257 160 T C 0.683 175.377 174.700 -0.010 0.000 1.020 160 T CA 0.115 62.211 62.100 -0.008 0.000 0.938 160 T CB 1.129 69.994 68.868 -0.006 0.000 1.049 160 T HN 0.396 nan 8.240 nan 0.000 0.522 161 G N -0.805 107.982 108.800 -0.022 0.000 2.662 161 G HA2 0.441 4.402 3.960 0.002 0.000 0.686 161 G HA3 0.441 4.402 3.960 0.002 0.000 0.686 161 G C -0.242 174.643 174.900 -0.026 0.000 1.271 161 G CA -0.526 44.560 45.100 -0.023 0.000 0.816 161 G HN 1.385 nan 8.290 nan 0.000 0.608 162 G N -1.637 107.147 108.800 -0.027 0.000 2.489 162 G HA2 0.857 4.818 3.960 0.002 0.000 0.305 162 G HA3 0.857 4.818 3.960 0.002 0.000 0.305 162 G C -0.956 173.923 174.900 -0.035 0.000 1.311 162 G CA 0.662 45.748 45.100 -0.024 0.000 0.813 162 G HN 1.425 nan 8.290 nan 0.000 0.480 163 T N 0.886 115.416 114.554 -0.040 0.000 2.812 163 T HA 0.701 5.053 4.350 0.002 0.000 0.282 163 T C -0.651 173.962 174.700 -0.144 0.000 0.990 163 T CA -0.247 61.783 62.100 -0.118 0.000 0.960 163 T CB 1.630 70.425 68.868 -0.121 0.000 0.948 163 T HN 0.553 nan 8.240 nan 0.000 0.438 164 T N 3.205 117.627 114.554 -0.219 0.000 2.861 164 T HA 0.661 5.012 4.350 0.002 0.000 0.287 164 T C -0.940 173.539 174.700 -0.367 0.000 1.003 164 T CA -0.502 61.476 62.100 -0.203 0.000 0.977 164 T CB 0.684 69.457 68.868 -0.158 0.000 0.996 164 T HN 0.328 nan 8.240 nan 0.000 0.448 165 F N 1.834 121.659 119.950 -0.209 0.000 2.492 165 F HA 0.744 5.272 4.527 0.002 0.000 0.327 165 F C -0.455 175.160 175.800 -0.308 0.000 1.079 165 F CA -1.120 56.836 58.000 -0.074 0.000 0.967 165 F CB 1.246 40.254 39.000 0.013 0.000 1.169 165 F HN 0.434 nan 8.300 nan 0.000 0.472 166 F N 0.443 120.573 119.950 0.301 0.000 2.551 166 F HA 0.385 4.913 4.527 0.002 0.000 0.316 166 F C -0.277 175.677 175.800 0.258 0.000 1.089 166 F CA -1.153 56.995 58.000 0.247 0.000 0.915 166 F CB 1.845 40.950 39.000 0.175 0.000 1.186 166 F HN 0.275 nan 8.300 nan 0.000 0.456 167 Q N 5.166 125.217 119.800 0.418 0.000 2.296 167 Q HA 0.353 4.694 4.340 0.002 0.000 0.263 167 Q C -2.663 173.537 176.000 0.334 0.000 1.026 167 Q CA -1.861 54.160 55.803 0.363 0.000 0.912 167 Q CB 0.988 29.953 28.738 0.378 0.000 1.198 167 Q HN 0.130 nan 8.270 nan 0.000 0.407 168 P HA -0.101 nan 4.420 nan 0.000 0.267 168 P C 0.459 177.850 177.300 0.152 0.000 1.200 168 P CA 0.037 63.251 63.100 0.191 0.000 0.772 168 P CB 0.688 32.473 31.700 0.141 0.000 0.855 169 V N -0.172 119.810 119.914 0.113 0.000 2.591 169 V HA -0.147 3.974 4.120 0.002 0.000 0.249 169 V C 1.701 177.767 176.094 -0.047 0.000 1.053 169 V CA 1.480 63.809 62.300 0.048 0.000 1.068 169 V CB -1.334 30.477 31.823 -0.021 0.000 0.689 169 V HN 0.277 nan 8.190 nan 0.000 0.462 170 N N 1.623 120.313 118.700 -0.016 0.000 2.069 170 N HA -0.073 4.669 4.740 0.002 0.000 0.191 170 N C -0.311 175.140 175.510 -0.098 0.000 1.031 170 N CA 2.253 55.279 53.050 -0.039 0.000 0.852 170 N CB -1.835 36.676 38.487 0.041 0.000 1.018 170 N HN 0.436 nan 8.380 nan 0.000 0.423 171 P HA -0.023 nan 4.420 nan 0.000 0.220 171 P C 1.394 178.450 177.300 -0.406 0.000 1.148 171 P CA 0.818 63.820 63.100 -0.164 0.000 0.803 171 P CB 0.025 31.691 31.700 -0.057 0.000 0.782 172 I N -1.568 118.737 120.570 -0.442 0.000 2.233 172 I HA -0.186 3.986 4.170 0.002 0.000 0.243 172 I C 2.254 178.135 176.117 -0.394 0.000 1.093 172 I CA 1.168 62.087 61.300 -0.635 0.000 1.380 172 I CB -0.825 37.002 38.000 -0.290 0.000 1.067 172 I HN -0.130 nan 8.210 nan 0.000 0.413 173 L N 0.328 121.396 121.223 -0.258 0.000 2.042 173 L HA -0.253 4.088 4.340 0.002 0.000 0.210 173 L C 2.730 179.473 176.870 -0.212 0.000 1.076 173 L CA 1.440 56.146 54.840 -0.223 0.000 0.749 173 L CB -0.670 41.225 42.059 -0.274 0.000 0.893 173 L HN 0.283 nan 8.230 nan 0.000 0.432 174 Q N 0.315 119.986 119.800 -0.215 0.000 2.084 174 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 174 Q C 2.233 178.097 176.000 -0.227 0.000 0.978 174 Q CA 1.971 57.669 55.803 -0.175 0.000 0.844 174 Q CB -0.243 28.414 28.738 -0.135 0.000 0.898 174 Q HN 0.426 nan 8.270 nan 0.000 0.426 175 A N -0.738 121.847 122.820 -0.393 0.000 1.908 175 A HA -0.166 4.155 4.320 0.002 0.000 0.218 175 A C 1.120 178.422 177.584 -0.471 0.000 1.181 175 A CA 1.662 53.382 52.037 -0.529 0.000 0.627 175 A CB -0.629 17.807 19.000 -0.940 0.000 0.818 175 A HN 0.567 nan 8.150 nan 0.000 0.445 176 Y N -1.228 118.977 120.300 -0.158 0.000 2.481 176 Y HA 0.416 4.968 4.550 0.003 0.000 0.247 176 Y C 1.563 177.342 175.900 -0.202 0.000 1.151 176 Y CA -0.630 57.363 58.100 -0.177 0.000 1.238 176 Y CB -0.319 37.971 38.460 -0.284 0.000 1.179 176 Y HN 0.404 nan 8.280 nan 0.000 0.524 177 G N 1.418 110.179 108.800 -0.065 0.000 2.295 177 G HA2 -0.283 3.679 3.960 0.002 0.000 0.287 177 G HA3 -0.283 3.679 3.960 0.002 0.000 0.287 177 G C -0.307 174.529 174.900 -0.108 0.000 1.055 177 G CA 0.103 45.157 45.100 -0.076 0.000 0.922 177 G HN 0.296 nan 8.290 nan 0.000 0.503 178 L N -0.977 120.160 121.223 -0.144 0.000 2.344 178 L HA 0.723 5.064 4.340 0.002 0.000 0.272 178 L C 0.994 177.780 176.870 -0.140 0.000 1.035 178 L CA -1.026 53.707 54.840 -0.179 0.000 0.807 178 L CB 1.432 43.343 42.059 -0.245 0.000 1.237 178 L HN 0.145 nan 8.230 nan 0.000 0.442 179 R N 1.820 122.255 120.500 -0.108 0.000 2.562 179 R HA 0.540 4.881 4.340 0.002 0.000 0.298 179 R C -0.818 175.443 176.300 -0.065 0.000 0.961 179 R CA -0.789 55.262 56.100 -0.081 0.000 0.881 179 R CB 1.993 32.272 30.300 -0.035 0.000 1.159 179 R HN 0.545 nan 8.270 nan 0.000 0.450 180 M N 3.318 122.868 119.600 -0.082 0.000 2.228 180 M HA 0.165 4.646 4.480 0.002 0.000 0.351 180 M C 0.137 176.449 176.300 0.021 0.000 1.233 180 M CA 0.163 55.443 55.300 -0.034 0.000 1.129 180 M CB 0.572 33.131 32.600 -0.067 0.000 1.604 180 M HN 0.402 nan 8.290 nan 0.000 0.457 181 I N 2.476 123.077 120.570 0.051 0.000 2.529 181 I HA -0.005 4.166 4.170 0.002 0.000 0.284 181 I C 1.422 177.573 176.117 0.056 0.000 1.082 181 I CA 0.201 61.535 61.300 0.055 0.000 1.406 181 I CB 1.120 39.163 38.000 0.071 0.000 1.405 181 I HN 0.799 nan 8.210 nan 0.000 0.548 182 T N -0.316 114.264 114.554 0.044 0.000 2.985 182 T HA 0.223 4.574 4.350 0.002 0.000 0.254 182 T C 0.537 175.256 174.700 0.033 0.000 1.021 182 T CA -0.074 62.050 62.100 0.039 0.000 0.957 182 T CB 0.458 69.344 68.868 0.030 0.000 1.047 182 T HN 0.623 nan 8.240 nan 0.000 0.511 183 T N 0.000 114.572 114.554 0.031 0.000 3.816 183 T HA 0.000 4.351 4.350 0.002 0.000 0.228 183 T CA 0.000 62.113 62.100 0.022 0.000 1.349 183 T CB 0.000 68.878 68.868 0.016 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658