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 1w8w_1_A DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAMIINPQE GKAGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDMKNEGKV KILVENSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI DFQDAPGNGD RIWIKNLVHS TGSADDFVDP INLEHH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.284 176.300 -0.026 0.000 0.893 4 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 A N 2.664 125.454 122.820 -0.050 0.000 2.440 5 A HA 0.402 4.723 4.320 0.001 0.000 0.251 5 A C -0.218 177.260 177.584 -0.176 0.000 1.089 5 A CA 0.222 52.146 52.037 -0.189 0.000 0.779 5 A CB 0.782 19.550 19.000 -0.387 0.000 1.022 5 A HN 0.586 nan 8.150 nan 0.000 0.492 6 T N 2.866 117.304 114.554 -0.192 0.000 2.744 6 T HA 0.443 4.793 4.350 0.001 0.000 0.291 6 T C -0.996 173.593 174.700 -0.185 0.000 0.957 6 T CA 0.442 62.498 62.100 -0.074 0.000 1.002 6 T CB -0.083 68.798 68.868 0.022 0.000 0.919 6 T HN 0.389 nan 8.240 nan 0.000 0.468 7 Y N 1.937 122.238 120.300 0.001 0.000 2.335 7 Y HA 0.349 4.899 4.550 0.001 0.000 0.339 7 Y C 1.037 176.994 175.900 0.096 0.000 0.987 7 Y CA -0.763 57.334 58.100 -0.006 0.000 1.140 7 Y CB 1.136 39.531 38.460 -0.108 0.000 1.173 7 Y HN 0.469 nan 8.280 nan 0.000 0.486 8 T N 3.954 118.685 114.554 0.295 0.000 2.821 8 T HA 0.298 4.649 4.350 0.001 0.000 0.307 8 T C -0.312 174.554 174.700 0.275 0.000 1.034 8 T CA -0.646 61.643 62.100 0.316 0.000 0.953 8 T CB 0.257 69.417 68.868 0.488 0.000 0.968 8 T HN 0.258 nan 8.240 nan 0.000 0.462 9 V N 5.629 125.672 119.914 0.215 0.000 2.439 9 V HA 0.168 4.289 4.120 0.001 0.000 0.271 9 V C 1.296 177.494 176.094 0.173 0.000 1.040 9 V CA 0.126 62.522 62.300 0.159 0.000 1.002 9 V CB 0.036 31.925 31.823 0.110 0.000 1.000 9 V HN 0.878 nan 8.190 nan 0.000 0.477 10 I N 4.840 125.487 120.570 0.128 0.000 2.429 10 I HA 0.164 4.334 4.170 0.001 0.000 0.247 10 I C 0.494 176.741 176.117 0.216 0.000 1.099 10 I CA 1.101 62.476 61.300 0.126 0.000 1.422 10 I CB 0.212 38.219 38.000 0.013 0.000 1.112 10 I HN 0.691 nan 8.210 nan 0.000 0.430 11 F N -1.592 118.377 119.950 0.032 0.000 2.678 11 F HA 0.522 5.050 4.527 0.001 0.000 0.308 11 F C -0.162 175.671 175.800 0.055 0.000 1.118 11 F CA -1.219 56.804 58.000 0.038 0.000 0.959 11 F CB 1.111 40.121 39.000 0.017 0.000 1.305 11 F HN -0.353 nan 8.300 nan 0.000 0.443 12 K N 0.402 120.897 120.400 0.158 0.000 2.467 12 K HA 0.303 4.624 4.320 0.001 0.000 0.231 12 K C -0.251 176.468 176.600 0.199 0.000 1.065 12 K CA -0.158 56.175 56.287 0.077 0.000 1.004 12 K CB -0.069 32.475 32.500 0.074 0.000 1.309 12 K HN 0.522 nan 8.250 nan 0.000 0.462 13 N N 1.085 119.901 118.700 0.192 0.000 2.455 13 N HA 0.298 5.039 4.740 0.001 0.000 0.280 13 N C -1.198 174.445 175.510 0.221 0.000 1.055 13 N CA -0.061 53.104 53.050 0.191 0.000 0.961 13 N CB 1.724 40.267 38.487 0.093 0.000 1.121 13 N HN 0.262 nan 8.380 nan 0.000 0.476 14 A N 0.836 123.782 122.820 0.211 0.000 2.318 14 A HA 0.446 4.766 4.320 0.001 0.000 0.324 14 A C 0.596 178.183 177.584 0.004 0.000 1.170 14 A CA -0.612 51.441 52.037 0.026 0.000 0.810 14 A CB 0.525 19.438 19.000 -0.145 0.000 1.198 14 A HN 0.638 nan 8.150 nan 0.000 0.484 15 S N 0.964 116.549 115.700 -0.192 0.000 2.593 15 S HA 0.579 5.050 4.470 0.001 0.000 0.236 15 S C 0.626 174.768 174.600 -0.764 0.000 0.991 15 S CA 0.282 58.327 58.200 -0.260 0.000 0.963 15 S CB -0.167 62.965 63.200 -0.113 0.000 0.865 15 S HN 2.091 nan 8.310 nan 0.000 0.488 16 G N 0.670 108.698 108.800 -1.287 0.000 2.321 16 G HA2 0.385 4.346 3.960 0.001 0.000 0.296 16 G HA3 0.385 4.346 3.960 0.001 0.000 0.296 16 G C -1.605 172.845 174.900 -0.751 0.000 1.287 16 G CA -1.151 43.208 45.100 -1.236 0.000 0.846 16 G HN 0.251 nan 8.290 nan 0.000 0.508 17 L N 1.806 122.832 121.223 -0.328 0.000 2.461 17 L HA 0.301 4.641 4.340 0.001 0.000 0.272 17 L C -1.547 175.257 176.870 -0.109 0.000 1.197 17 L CA -1.263 53.501 54.840 -0.127 0.000 0.836 17 L CB 0.550 42.620 42.059 0.018 0.000 1.105 17 L HN 0.291 nan 8.230 nan 0.000 0.477 18 P HA -0.001 nan 4.420 nan 0.000 0.267 18 P C -1.057 176.347 177.300 0.173 0.000 1.200 18 P CA -0.354 62.763 63.100 0.028 0.000 0.772 18 P CB 0.157 31.866 31.700 0.015 0.000 0.855 19 N N 0.720 119.522 118.700 0.170 0.000 2.454 19 N HA 0.255 4.996 4.740 0.001 0.000 0.260 19 N C 1.015 176.683 175.510 0.263 0.000 1.218 19 N CA 0.334 53.484 53.050 0.167 0.000 0.904 19 N CB -0.252 38.305 38.487 0.116 0.000 1.065 19 N HN 0.749 nan 8.380 nan 0.000 0.462 20 G N 0.289 109.176 108.800 0.144 0.000 2.143 20 G HA2 -0.277 3.683 3.960 0.001 0.000 0.249 20 G HA3 -0.277 3.683 3.960 0.001 0.000 0.249 20 G C -0.780 174.019 174.900 -0.169 0.000 0.981 20 G CA 0.406 45.512 45.100 0.009 0.000 0.665 20 G HN 0.636 nan 8.290 nan 0.000 0.528 21 Y N -0.237 120.075 120.300 0.019 0.000 2.536 21 Y HA 0.695 5.245 4.550 0.001 0.000 0.347 21 Y C 0.061 175.970 175.900 0.015 0.000 1.000 21 Y CA -1.036 57.071 58.100 0.011 0.000 1.051 21 Y CB 2.045 40.542 38.460 0.062 0.000 1.259 21 Y HN 0.114 nan 8.280 nan 0.000 0.468 22 D N 0.243 120.717 120.400 0.123 0.000 2.497 22 D HA 0.238 4.878 4.640 0.001 0.000 0.243 22 D C -1.468 174.952 176.300 0.200 0.000 1.039 22 D CA -0.656 53.442 54.000 0.163 0.000 1.052 22 D CB 1.509 42.431 40.800 0.203 0.000 1.344 22 D HN 0.481 nan 8.370 nan 0.000 0.553 23 N N 1.395 120.270 118.700 0.291 0.000 2.518 23 N HA 0.200 4.940 4.740 0.001 0.000 0.254 23 N C -0.861 174.938 175.510 0.483 0.000 0.979 23 N CA -0.479 52.749 53.050 0.296 0.000 0.930 23 N CB 0.370 38.974 38.487 0.196 0.000 1.152 23 N HN 0.325 nan 8.380 nan 0.000 0.505 24 W N 2.545 123.931 121.300 0.143 0.000 3.194 24 W HA 0.478 5.139 4.660 0.001 0.000 0.408 24 W C 1.221 177.876 176.519 0.227 0.000 1.072 24 W CA -0.871 56.570 57.345 0.160 0.000 1.953 24 W CB -0.259 29.293 29.460 0.153 0.000 1.091 24 W HN 0.491 nan 8.180 nan 0.000 0.699 25 G N 0.458 109.479 108.800 0.369 0.000 2.525 25 G HA2 0.370 4.330 3.960 0.001 0.000 0.276 25 G HA3 0.370 4.330 3.960 0.001 0.000 0.276 25 G C -1.106 174.015 174.900 0.369 0.000 1.388 25 G CA -0.274 44.986 45.100 0.266 0.000 1.050 25 G HN 0.238 nan 8.290 nan 0.000 0.520 26 W N -4.700 116.635 121.300 0.059 0.000 3.074 26 W HA 0.529 5.189 4.660 0.000 0.000 0.332 26 W C 0.530 177.058 176.519 0.016 0.000 1.253 26 W CA -0.861 56.501 57.345 0.029 0.000 1.180 26 W CB 0.795 30.267 29.460 0.020 0.000 1.445 26 W HN 1.618 nan 8.180 nan 0.000 0.573 27 G N 0.120 108.995 108.800 0.125 0.000 2.203 27 G HA2 -0.219 3.742 3.960 0.001 0.000 0.263 27 G HA3 -0.219 3.742 3.960 0.001 0.000 0.263 27 G C -0.270 174.575 174.900 -0.092 0.000 1.012 27 G CA 0.415 45.539 45.100 0.041 0.000 0.749 27 G HN 0.989 nan 8.290 nan 0.000 0.512 28 C N -0.988 118.249 119.300 -0.106 0.000 2.898 28 C HA 0.810 5.271 4.460 0.001 0.000 0.304 28 C C 0.319 175.256 174.990 -0.087 0.000 1.237 28 C CA -0.575 58.368 59.018 -0.126 0.000 1.529 28 C CB 1.904 29.535 27.740 -0.182 0.000 2.021 28 C HN 0.430 nan 8.230 nan 0.000 0.474 29 T N 2.441 116.932 114.554 -0.105 0.000 2.794 29 T HA 0.639 4.990 4.350 0.001 0.000 0.280 29 T C -0.742 173.867 174.700 -0.151 0.000 0.987 29 T CA -0.183 61.859 62.100 -0.096 0.000 0.993 29 T CB 0.638 69.454 68.868 -0.088 0.000 0.939 29 T HN 0.314 nan 8.240 nan 0.000 0.449 30 L N 3.496 124.632 121.223 -0.145 0.000 2.317 30 L HA 0.695 5.036 4.340 0.001 0.000 0.281 30 L C 0.398 177.092 176.870 -0.293 0.000 1.024 30 L CA -0.078 54.604 54.840 -0.263 0.000 0.810 30 L CB 1.802 43.727 42.059 -0.223 0.000 1.240 30 L HN 0.802 nan 8.230 nan 0.000 0.427 31 S N 1.128 116.540 115.700 -0.480 0.000 2.661 31 S HA 0.795 5.266 4.470 0.001 0.000 0.285 31 S C -1.411 172.770 174.600 -0.698 0.000 1.138 31 S CA -0.745 57.232 58.200 -0.373 0.000 0.855 31 S CB 1.463 64.567 63.200 -0.161 0.000 1.136 31 S HN 0.281 nan 8.310 nan 0.000 0.484 32 Y N 0.129 120.448 120.300 0.032 0.000 2.346 32 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 32 Y C -0.982 175.044 175.900 0.210 0.000 0.985 32 Y CA -0.676 57.469 58.100 0.075 0.000 1.112 32 Y CB 1.701 40.175 38.460 0.023 0.000 1.170 32 Y HN 0.851 nan 8.280 nan 0.000 0.447 33 Y N 0.309 120.708 120.300 0.164 0.000 2.558 33 Y HA 0.519 5.070 4.550 0.001 0.000 0.333 33 Y C 0.515 176.519 175.900 0.174 0.000 1.125 33 Y CA -0.777 57.414 58.100 0.151 0.000 1.039 33 Y CB 2.230 40.765 38.460 0.126 0.000 1.331 33 Y HN 0.701 nan 8.280 nan 0.000 0.456 34 G N 2.301 110.777 108.800 -0.539 0.000 2.258 34 G HA2 0.021 3.981 3.960 0.001 0.000 0.274 34 G HA3 0.021 3.981 3.960 0.001 0.000 0.274 34 G C 1.162 176.020 174.900 -0.069 0.000 1.021 34 G CA 1.399 46.299 45.100 -0.332 0.000 0.798 34 G HN 2.223 nan 8.290 nan 0.000 0.507 35 G N -2.137 106.665 108.800 0.004 0.000 2.184 35 G HA2 0.150 4.110 3.960 0.001 0.000 0.264 35 G HA3 0.150 4.110 3.960 0.001 0.000 0.264 35 G C 0.737 175.751 174.900 0.190 0.000 0.975 35 G CA 1.300 46.453 45.100 0.089 0.000 0.642 35 G HN 2.316 nan 8.290 nan 0.000 0.536 36 A N 0.177 123.136 122.820 0.232 0.000 2.310 36 A HA 0.784 5.104 4.320 0.001 0.000 0.299 36 A C 0.478 178.196 177.584 0.223 0.000 1.147 36 A CA 0.281 52.505 52.037 0.312 0.000 0.818 36 A CB 0.681 19.966 19.000 0.475 0.000 1.096 36 A HN 1.135 nan 8.150 nan 0.000 0.495 37 M N 3.731 123.422 119.600 0.153 0.000 2.220 37 M HA 0.341 4.821 4.480 0.001 0.000 0.343 37 M C -1.310 174.842 176.300 -0.248 0.000 1.470 37 M CA 0.255 55.453 55.300 -0.170 0.000 1.161 37 M CB -0.411 32.087 32.600 -0.170 0.000 1.737 37 M HN 0.546 nan 8.290 nan 0.000 0.464 38 I N 7.226 127.523 120.570 -0.455 0.000 2.307 38 I HA 0.302 4.473 4.170 0.001 0.000 0.289 38 I C -0.501 175.302 176.117 -0.524 0.000 1.021 38 I CA -0.488 60.491 61.300 -0.535 0.000 1.224 38 I CB 0.872 38.573 38.000 -0.499 0.000 1.376 38 I HN 0.671 nan 8.210 nan 0.000 0.470 39 I N 6.299 126.575 120.570 -0.490 0.000 2.331 39 I HA 0.231 4.402 4.170 0.001 0.000 0.292 39 I C 0.234 176.123 176.117 -0.381 0.000 0.998 39 I CA -0.222 60.855 61.300 -0.371 0.000 1.267 39 I CB 1.019 38.846 38.000 -0.289 0.000 1.386 39 I HN 0.615 nan 8.210 nan 0.000 0.476 40 N N 8.076 126.599 118.700 -0.294 0.000 2.776 40 N HA 0.371 5.112 4.740 0.001 0.000 0.245 40 N C -2.720 172.683 175.510 -0.179 0.000 1.121 40 N CA -1.545 51.357 53.050 -0.247 0.000 0.852 40 N CB 1.311 39.666 38.487 -0.220 0.000 1.142 40 N HN 0.235 nan 8.380 nan 0.000 0.514 41 P HA 0.105 nan 4.420 nan 0.000 0.274 41 P C -1.035 176.211 177.300 -0.090 0.000 1.231 41 P CA -0.062 62.957 63.100 -0.135 0.000 0.790 41 P CB 0.882 32.501 31.700 -0.135 0.000 0.951 42 Q N 0.397 120.160 119.800 -0.062 0.000 2.243 42 Q HA 0.221 4.562 4.340 0.001 0.000 0.252 42 Q C -0.078 175.914 176.000 -0.013 0.000 0.909 42 Q CA -0.532 55.252 55.803 -0.031 0.000 0.922 42 Q CB 0.817 29.549 28.738 -0.010 0.000 1.215 42 Q HN 0.403 nan 8.270 nan 0.000 0.427 43 E N 0.364 120.559 120.200 -0.010 0.000 2.502 43 E HA -0.004 4.347 4.350 0.001 0.000 0.261 43 E C 0.686 177.295 176.600 0.016 0.000 0.974 43 E CA 1.177 57.577 56.400 0.001 0.000 0.936 43 E CB 0.176 29.875 29.700 -0.001 0.000 0.926 43 E HN 0.877 nan 8.360 nan 0.000 0.459 44 G N 3.520 112.334 108.800 0.023 0.000 2.179 44 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 44 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 44 G C 0.863 175.799 174.900 0.060 0.000 0.977 44 G CA 0.340 45.461 45.100 0.034 0.000 0.641 44 G HN 0.481 nan 8.290 nan 0.000 0.533 45 K N 0.182 120.628 120.400 0.078 0.000 2.353 45 K HA 0.586 4.906 4.320 0.001 0.000 0.195 45 K C 1.587 178.328 176.600 0.235 0.000 1.031 45 K CA 0.794 57.173 56.287 0.153 0.000 1.079 45 K CB 0.220 32.812 32.500 0.155 0.000 0.857 45 K HN 1.533 nan 8.250 nan 0.000 0.535 46 A N 1.440 124.344 122.820 0.139 0.000 2.596 46 A HA -0.166 4.154 4.320 0.001 0.000 0.300 46 A C 0.777 178.434 177.584 0.122 0.000 1.495 46 A CA 0.810 52.934 52.037 0.144 0.000 0.769 46 A CB -2.219 16.896 19.000 0.193 0.000 1.047 46 A HN 0.368 nan 8.150 nan 0.000 0.436 47 G N -1.266 107.481 108.800 -0.089 0.000 2.614 47 G HA2 0.660 4.621 3.960 0.001 0.000 0.239 47 G HA3 0.660 4.621 3.960 0.001 0.000 0.239 47 G C 0.130 174.635 174.900 -0.658 0.000 1.240 47 G CA 0.409 45.216 45.100 -0.489 0.000 0.842 47 G HN 2.212 nan 8.290 nan 0.000 0.584 48 A N 0.359 122.516 122.820 -1.106 0.000 2.572 48 A HA 0.647 4.967 4.320 0.001 0.000 0.295 48 A C -0.797 176.468 177.584 -0.531 0.000 1.072 48 A CA -0.504 51.064 52.037 -0.782 0.000 0.691 48 A CB 1.778 20.192 19.000 -0.977 0.000 1.291 48 A HN 0.999 nan 8.150 nan 0.000 0.404 49 V N 1.236 121.018 119.914 -0.220 0.000 2.509 49 V HA 0.588 4.709 4.120 0.001 0.000 0.284 49 V C 0.553 176.668 176.094 0.036 0.000 1.047 49 V CA -0.017 62.252 62.300 -0.052 0.000 0.952 49 V CB 1.600 33.436 31.823 0.022 0.000 0.988 49 V HN 0.894 nan 8.190 nan 0.000 0.469 50 S N 5.968 121.736 115.700 0.114 0.000 2.653 50 S HA 0.513 4.983 4.470 0.001 0.000 0.272 50 S C -0.617 174.108 174.600 0.210 0.000 1.221 50 S CA -0.652 57.657 58.200 0.182 0.000 1.149 50 S CB 0.068 63.434 63.200 0.277 0.000 1.029 50 S HN 0.569 nan 8.310 nan 0.000 0.481 51 L N 4.381 125.738 121.223 0.223 0.000 2.456 51 L HA 0.352 4.692 4.340 0.001 0.000 0.277 51 L C 0.233 177.272 176.870 0.281 0.000 1.124 51 L CA -0.343 54.659 54.840 0.270 0.000 0.880 51 L CB 0.151 42.373 42.059 0.271 0.000 1.192 51 L HN 0.445 nan 8.230 nan 0.000 0.463 52 K N 5.047 125.515 120.400 0.113 0.000 2.293 52 K HA 0.253 4.573 4.320 0.001 0.000 0.267 52 K C -0.183 176.247 176.600 -0.282 0.000 1.010 52 K CA -0.567 55.581 56.287 -0.230 0.000 0.875 52 K CB 0.873 32.812 32.500 -0.934 0.000 1.106 52 K HN 0.409 nan 8.250 nan 0.000 0.450 53 R N 4.254 124.551 120.500 -0.339 0.000 2.421 53 R HA 0.042 4.383 4.340 0.001 0.000 0.305 53 R C 0.021 176.005 176.300 -0.526 0.000 1.039 53 R CA 0.487 56.160 56.100 -0.712 0.000 1.003 53 R CB 0.156 30.124 30.300 -0.553 0.000 0.959 53 R HN 0.918 nan 8.270 nan 0.000 0.427 54 N N 1.078 119.481 118.700 -0.495 0.000 2.137 54 N HA -0.178 4.562 4.740 0.001 0.000 0.190 54 N C -0.032 175.334 175.510 -0.240 0.000 1.017 54 N CA 1.195 54.071 53.050 -0.290 0.000 0.859 54 N CB 0.050 38.418 38.487 -0.200 0.000 1.002 54 N HN 0.421 nan 8.380 nan 0.000 0.428 55 S N -1.139 114.392 115.700 -0.282 0.000 2.540 55 S HA 0.563 5.034 4.470 0.001 0.000 0.275 55 S C -0.282 174.153 174.600 -0.275 0.000 1.123 55 S CA -0.058 58.009 58.200 -0.222 0.000 0.907 55 S CB 1.391 64.488 63.200 -0.171 0.000 1.081 55 S HN 0.546 nan 8.310 nan 0.000 0.476 56 G N 2.696 111.355 108.800 -0.235 0.000 2.796 56 G HA2 -0.017 3.943 3.960 0.001 0.000 0.226 56 G HA3 -0.017 3.943 3.960 0.001 0.000 0.226 56 G C -0.487 174.202 174.900 -0.352 0.000 1.381 56 G CA -0.172 44.766 45.100 -0.269 0.000 0.867 56 G HN 1.300 nan 8.290 nan 0.000 0.552 57 S N -0.992 114.463 115.700 -0.409 0.000 2.588 57 S HA 0.776 5.247 4.470 0.001 0.000 0.275 57 S C -0.805 173.388 174.600 -0.678 0.000 1.130 57 S CA -0.582 57.330 58.200 -0.480 0.000 0.855 57 S CB 1.507 64.542 63.200 -0.275 0.000 1.116 57 S HN 0.672 nan 8.310 nan 0.000 0.472 58 F N 1.482 121.008 119.950 -0.707 0.000 2.380 58 F HA 0.635 5.162 4.527 0.001 0.000 0.321 58 F C 0.983 176.321 175.800 -0.770 0.000 1.103 58 F CA -0.643 56.787 58.000 -0.951 0.000 1.067 58 F CB 0.654 38.639 39.000 -1.692 0.000 1.265 58 F HN 0.112 nan 8.300 nan 0.000 0.517 59 R N 0.347 120.751 120.500 -0.160 0.000 2.532 59 R HA 0.456 4.796 4.340 0.001 0.000 0.297 59 R C 0.323 176.781 176.300 0.264 0.000 0.984 59 R CA 0.119 56.243 56.100 0.041 0.000 0.884 59 R CB 1.425 31.729 30.300 0.006 0.000 1.182 59 R HN 0.845 nan 8.270 nan 0.000 0.442 60 G N 2.633 111.653 108.800 0.367 0.000 2.627 60 G HA2 -0.273 3.687 3.960 0.001 0.000 0.312 60 G HA3 -0.273 3.687 3.960 0.001 0.000 0.312 60 G C 0.586 175.714 174.900 0.381 0.000 1.299 60 G CA 0.576 45.855 45.100 0.298 0.000 0.989 60 G HN 1.316 nan 8.290 nan 0.000 0.547 61 G N -1.761 107.146 108.800 0.178 0.000 2.550 61 G HA2 0.310 4.270 3.960 0.001 0.000 0.277 61 G HA3 0.310 4.270 3.960 0.001 0.000 0.277 61 G C 0.503 175.414 174.900 0.019 0.000 1.190 61 G CA 2.220 47.346 45.100 0.044 0.000 0.971 61 G HN 3.016 nan 8.290 nan 0.000 0.559 62 S N -1.411 114.210 115.700 -0.132 0.000 2.570 62 S HA 0.742 5.212 4.470 0.001 0.000 0.270 62 S C -0.992 173.591 174.600 -0.028 0.000 1.149 62 S CA -0.699 57.489 58.200 -0.019 0.000 0.837 62 S CB 2.121 65.352 63.200 0.052 0.000 1.124 62 S HN 1.176 nan 8.310 nan 0.000 0.465 63 L N 1.955 123.203 121.223 0.041 0.000 2.341 63 L HA 0.700 5.040 4.340 0.001 0.000 0.278 63 L C -0.029 176.863 176.870 0.037 0.000 1.005 63 L CA -0.734 54.182 54.840 0.128 0.000 0.818 63 L CB 1.806 44.001 42.059 0.227 0.000 1.259 63 L HN 0.714 nan 8.230 nan 0.000 0.418 64 R N 4.243 124.746 120.500 0.005 0.000 2.534 64 R HA 0.683 5.024 4.340 0.001 0.000 0.301 64 R C -1.897 174.439 176.300 0.059 0.000 0.961 64 R CA -0.333 55.611 56.100 -0.260 0.000 0.871 64 R CB 1.681 31.585 30.300 -0.661 0.000 1.170 64 R HN 0.533 nan 8.270 nan 0.000 0.446 65 F N -0.147 119.803 119.950 0.001 0.000 2.678 65 F HA 0.441 4.969 4.527 0.001 0.000 0.308 65 F C -1.437 174.428 175.800 0.109 0.000 1.118 65 F CA -1.340 56.682 58.000 0.038 0.000 0.959 65 F CB 1.010 40.075 39.000 0.108 0.000 1.305 65 F HN 0.219 nan 8.300 nan 0.000 0.443 66 D N 2.844 123.379 120.400 0.225 0.000 2.210 66 D HA 0.513 5.154 4.640 0.001 0.000 0.249 66 D C -0.753 175.876 176.300 0.549 0.000 1.078 66 D CA 0.086 54.241 54.000 0.258 0.000 0.875 66 D CB 1.891 42.755 40.800 0.107 0.000 1.175 66 D HN 0.822 nan 8.370 nan 0.000 0.440 67 M N 1.759 121.727 119.600 0.614 0.000 2.484 67 M HA 0.358 4.838 4.480 0.001 0.000 0.289 67 M C -1.768 174.723 176.300 0.319 0.000 1.206 67 M CA -0.714 54.928 55.300 0.571 0.000 0.892 67 M CB 2.453 35.427 32.600 0.624 0.000 1.712 67 M HN 0.294 nan 8.290 nan 0.000 0.462 68 K N 2.305 122.744 120.400 0.065 0.000 2.395 68 K HA 0.762 5.083 4.320 0.001 0.000 0.247 68 K C -1.815 174.898 176.600 0.189 0.000 0.973 68 K CA -0.882 55.350 56.287 -0.091 0.000 0.828 68 K CB 2.027 34.161 32.500 -0.610 0.000 1.272 68 K HN 0.801 nan 8.250 nan 0.000 0.439 69 N N 1.027 119.826 118.700 0.164 0.000 2.635 69 N HA 0.038 4.778 4.740 0.001 0.000 0.260 69 N C -0.663 174.952 175.510 0.174 0.000 1.078 69 N CA -0.678 52.521 53.050 0.248 0.000 1.012 69 N CB 1.535 40.123 38.487 0.167 0.000 1.677 69 N HN 0.826 nan 8.380 nan 0.000 0.514 70 E N 0.473 120.802 120.200 0.215 0.000 2.371 70 E HA 0.113 4.464 4.350 0.001 0.000 0.194 70 E C 0.850 177.496 176.600 0.077 0.000 1.012 70 E CA 0.627 57.109 56.400 0.137 0.000 0.860 70 E CB 0.315 30.110 29.700 0.159 0.000 0.811 70 E HN 0.681 nan 8.360 nan 0.000 0.502 71 G N 0.409 109.249 108.800 0.068 0.000 3.022 71 G HA2 0.373 4.334 3.960 0.001 0.000 0.284 71 G HA3 0.373 4.334 3.960 0.001 0.000 0.284 71 G C -1.123 173.799 174.900 0.037 0.000 1.375 71 G CA -0.831 44.294 45.100 0.041 0.000 0.902 71 G HN -0.154 nan 8.290 nan 0.000 0.538 72 K N -0.455 119.959 120.400 0.022 0.000 2.350 72 K HA 0.441 4.761 4.320 0.001 0.000 0.279 72 K C -0.754 175.851 176.600 0.008 0.000 1.027 72 K CA -0.006 56.289 56.287 0.014 0.000 0.969 72 K CB 1.398 33.901 32.500 0.006 0.000 0.954 72 K HN 0.117 nan 8.250 nan 0.000 0.474 73 V N 3.755 123.672 119.914 0.004 0.000 2.588 73 V HA 0.246 4.366 4.120 0.001 0.000 0.304 73 V C -0.426 175.654 176.094 -0.023 0.000 1.042 73 V CA -0.877 61.425 62.300 0.004 0.000 0.877 73 V CB 1.692 33.539 31.823 0.040 0.000 0.996 73 V HN 0.655 nan 8.190 nan 0.000 0.425 74 K N 5.018 125.395 120.400 -0.039 0.000 2.185 74 K HA 0.583 4.903 4.320 0.001 0.000 0.269 74 K C -1.114 175.412 176.600 -0.123 0.000 0.987 74 K CA -0.650 55.595 56.287 -0.071 0.000 0.865 74 K CB 1.075 33.538 32.500 -0.062 0.000 1.090 74 K HN 0.481 nan 8.250 nan 0.000 0.450 75 I N 6.044 126.516 120.570 -0.163 0.000 2.336 75 I HA 0.335 4.506 4.170 0.001 0.000 0.292 75 I C -0.424 175.545 176.117 -0.247 0.000 0.991 75 I CA -0.747 60.377 61.300 -0.293 0.000 1.227 75 I CB 0.785 38.641 38.000 -0.240 0.000 1.366 75 I HN 0.568 nan 8.210 nan 0.000 0.466 76 L N 6.550 127.598 121.223 -0.291 0.000 2.327 76 L HA 0.795 5.136 4.340 0.001 0.000 0.258 76 L C -0.157 176.566 176.870 -0.245 0.000 1.024 76 L CA -0.916 53.795 54.840 -0.215 0.000 0.825 76 L CB 1.906 43.876 42.059 -0.148 0.000 1.386 76 L HN 0.433 nan 8.230 nan 0.000 0.417 77 V N -2.620 117.150 119.914 -0.241 0.000 3.074 77 V HA 0.858 4.979 4.120 0.001 0.000 0.314 77 V C -1.013 174.984 176.094 -0.162 0.000 1.117 77 V CA -0.526 61.629 62.300 -0.243 0.000 1.014 77 V CB 2.068 33.526 31.823 -0.609 0.000 1.057 77 V HN 0.836 nan 8.190 nan 0.000 0.438 78 E N 1.547 121.787 120.200 0.068 0.000 2.356 78 E HA 0.392 4.743 4.350 0.001 0.000 0.275 78 E C -1.499 175.308 176.600 0.345 0.000 0.904 78 E CA -0.845 55.642 56.400 0.145 0.000 0.757 78 E CB 2.290 32.073 29.700 0.139 0.000 1.232 78 E HN 0.745 nan 8.360 nan 0.000 0.442 79 N N 1.218 120.163 118.700 0.409 0.000 2.437 79 N HA 0.059 4.799 4.740 0.001 0.000 0.259 79 N C 0.269 175.907 175.510 0.213 0.000 0.983 79 N CA -0.076 53.163 53.050 0.315 0.000 0.937 79 N CB 1.398 40.074 38.487 0.315 0.000 1.122 79 N HN 0.546 nan 8.380 nan 0.000 0.499 80 S N 2.238 118.034 115.700 0.160 0.000 2.470 80 S HA -0.071 4.400 4.470 0.001 0.000 0.225 80 S C 1.356 176.040 174.600 0.140 0.000 1.006 80 S CA 0.322 58.621 58.200 0.165 0.000 0.934 80 S CB 0.055 63.365 63.200 0.184 0.000 0.778 80 S HN 0.761 nan 8.310 nan 0.000 0.517 81 E N 1.878 122.142 120.200 0.106 0.000 2.072 81 E HA 0.004 4.354 4.350 0.001 0.000 0.190 81 E C 1.857 178.505 176.600 0.079 0.000 0.982 81 E CA 0.919 57.367 56.400 0.080 0.000 0.803 81 E CB -0.300 29.430 29.700 0.050 0.000 0.755 81 E HN 0.637 nan 8.360 nan 0.000 0.453 82 A N 0.923 123.799 122.820 0.093 0.000 2.218 82 A HA -0.011 4.310 4.320 0.001 0.000 0.209 82 A C 0.475 178.123 177.584 0.108 0.000 1.168 82 A CA 0.765 52.857 52.037 0.092 0.000 0.804 82 A CB -0.036 19.023 19.000 0.099 0.000 0.834 82 A HN 0.465 nan 8.150 nan 0.000 0.482 83 D N -0.640 119.832 120.400 0.121 0.000 2.737 83 D HA -0.181 4.460 4.640 0.001 0.000 0.238 83 D C -0.270 176.105 176.300 0.124 0.000 1.157 83 D CA 1.396 55.465 54.000 0.115 0.000 0.694 83 D CB -1.331 39.518 40.800 0.082 0.000 1.021 83 D HN 0.646 nan 8.370 nan 0.000 0.420 84 E N 0.528 120.833 120.200 0.174 0.000 2.234 84 E HA 0.589 4.939 4.350 0.001 0.000 0.266 84 E C -1.040 175.663 176.600 0.170 0.000 0.877 84 E CA -0.939 55.589 56.400 0.213 0.000 0.758 84 E CB 1.149 31.052 29.700 0.339 0.000 1.170 84 E HN 0.241 nan 8.360 nan 0.000 0.415 85 K N 3.820 124.253 120.400 0.055 0.000 2.375 85 K HA 0.580 4.901 4.320 0.001 0.000 0.249 85 K C -1.796 174.695 176.600 -0.182 0.000 0.942 85 K CA -0.832 55.411 56.287 -0.072 0.000 0.806 85 K CB 1.039 33.533 32.500 -0.011 0.000 1.227 85 K HN 0.498 nan 8.250 nan 0.000 0.430 86 F N 2.301 121.930 119.950 -0.536 0.000 2.573 86 F HA 0.246 4.774 4.527 0.001 0.000 0.316 86 F C -0.946 174.642 175.800 -0.354 0.000 1.148 86 F CA -0.604 57.069 58.000 -0.546 0.000 0.940 86 F CB 1.759 40.104 39.000 -1.091 0.000 1.214 86 F HN 0.549 nan 8.300 nan 0.000 0.448 87 E N 4.841 124.627 120.200 -0.691 0.000 2.223 87 E HA 0.257 4.607 4.350 0.001 0.000 0.282 87 E C -0.183 176.149 176.600 -0.448 0.000 1.046 87 E CA -0.195 55.926 56.400 -0.464 0.000 0.857 87 E CB 1.354 30.832 29.700 -0.369 0.000 1.055 87 E HN 0.713 nan 8.360 nan 0.000 0.409 88 V N 3.782 123.614 119.914 -0.136 0.000 2.331 88 V HA 0.009 4.130 4.120 0.001 0.000 0.242 88 V C 0.600 176.674 176.094 -0.033 0.000 1.034 88 V CA 1.131 63.441 62.300 0.016 0.000 1.027 88 V CB -0.035 31.791 31.823 0.006 0.000 0.667 88 V HN 0.727 nan 8.190 nan 0.000 0.457 89 E N -1.816 118.341 120.200 -0.071 0.000 2.396 89 E HA 0.382 4.732 4.350 0.001 0.000 0.280 89 E C -1.275 175.282 176.600 -0.071 0.000 1.065 89 E CA -0.346 56.021 56.400 -0.055 0.000 0.831 89 E CB 1.850 31.539 29.700 -0.019 0.000 1.272 89 E HN 0.106 nan 8.360 nan 0.000 0.443 90 T N 2.778 117.297 114.554 -0.059 0.000 2.807 90 T HA 0.642 4.993 4.350 0.001 0.000 0.279 90 T C -0.373 174.296 174.700 -0.051 0.000 0.993 90 T CA -0.435 61.632 62.100 -0.054 0.000 0.970 90 T CB 0.292 69.133 68.868 -0.045 0.000 0.950 90 T HN 0.338 nan 8.240 nan 0.000 0.441 91 I N 2.188 122.719 120.570 -0.064 0.000 2.406 91 I HA 0.324 4.494 4.170 0.001 0.000 0.290 91 I C 0.512 176.621 176.117 -0.013 0.000 0.999 91 I CA -0.730 60.520 61.300 -0.084 0.000 1.124 91 I CB 1.972 39.818 38.000 -0.257 0.000 1.289 91 I HN 0.528 nan 8.210 nan 0.000 0.441 92 S N 6.670 122.388 115.700 0.030 0.000 2.593 92 S HA 0.236 4.706 4.470 0.001 0.000 0.269 92 S C -2.276 172.363 174.600 0.066 0.000 1.334 92 S CA -0.809 57.419 58.200 0.046 0.000 1.015 92 S CB 0.251 63.482 63.200 0.053 0.000 0.912 92 S HN 0.377 nan 8.310 nan 0.000 0.541 93 P HA 0.160 nan 4.420 nan 0.000 0.267 93 P C -0.878 176.458 177.300 0.060 0.000 1.200 93 P CA -0.008 63.127 63.100 0.059 0.000 0.772 93 P CB 0.507 32.232 31.700 0.042 0.000 0.855 94 S N 0.781 116.513 115.700 0.053 0.000 2.614 94 S HA 0.302 4.772 4.470 0.001 0.000 0.275 94 S C 0.160 174.726 174.600 -0.056 0.000 1.161 94 S CA -0.636 57.573 58.200 0.016 0.000 0.969 94 S CB 0.544 63.775 63.200 0.051 0.000 1.059 94 S HN 0.396 nan 8.310 nan 0.000 0.482 95 D N 2.413 122.761 120.400 -0.086 0.000 2.363 95 D HA 0.164 4.805 4.640 0.001 0.000 0.220 95 D C 0.350 176.499 176.300 -0.251 0.000 0.994 95 D CA 0.526 54.425 54.000 -0.169 0.000 0.890 95 D CB 0.155 40.881 40.800 -0.124 0.000 0.906 95 D HN 0.380 nan 8.370 nan 0.000 0.530 96 E N -1.036 119.051 120.200 -0.187 0.000 2.244 96 E HA 0.320 4.670 4.350 0.001 0.000 0.266 96 E C -1.166 175.331 176.600 -0.172 0.000 0.914 96 E CA -0.976 55.317 56.400 -0.179 0.000 0.794 96 E CB 0.904 30.557 29.700 -0.077 0.000 1.210 96 E HN -0.034 nan 8.360 nan 0.000 0.414 97 Y N 0.809 121.062 120.300 -0.077 0.000 2.717 97 Y HA 0.184 4.734 4.550 0.001 0.000 0.330 97 Y C 0.025 175.892 175.900 -0.056 0.000 1.217 97 Y CA 0.347 58.427 58.100 -0.033 0.000 1.506 97 Y CB 0.348 38.789 38.460 -0.033 0.000 1.268 97 Y HN 0.125 nan 8.280 nan 0.000 0.561 98 V N 3.301 123.273 119.914 0.096 0.000 2.604 98 V HA 0.297 4.418 4.120 0.001 0.000 0.305 98 V C -0.193 175.725 176.094 -0.293 0.000 1.043 98 V CA -1.116 61.085 62.300 -0.165 0.000 0.888 98 V CB 2.266 33.889 31.823 -0.332 0.000 0.995 98 V HN 0.710 nan 8.190 nan 0.000 0.429 99 T N 4.655 118.991 114.554 -0.363 0.000 2.729 99 T HA 0.499 4.849 4.350 0.001 0.000 0.296 99 T C -0.825 173.513 174.700 -0.603 0.000 0.928 99 T CA 0.229 62.114 62.100 -0.358 0.000 1.045 99 T CB -0.151 68.585 68.868 -0.220 0.000 0.902 99 T HN 0.406 nan 8.240 nan 0.000 0.500 100 Y N 2.620 122.637 120.300 -0.470 0.000 2.387 100 Y HA 0.622 5.173 4.550 0.001 0.000 0.336 100 Y C 0.402 175.940 175.900 -0.604 0.000 1.067 100 Y CA -1.345 56.424 58.100 -0.551 0.000 1.114 100 Y CB 1.195 39.177 38.460 -0.797 0.000 1.208 100 Y HN 0.459 nan 8.280 nan 0.000 0.458 101 I N 5.139 125.548 120.570 -0.269 0.000 2.497 101 I HA 0.372 4.542 4.170 0.001 0.000 0.284 101 I C -1.317 174.710 176.117 -0.150 0.000 1.060 101 I CA -0.465 60.640 61.300 -0.325 0.000 1.071 101 I CB 1.343 39.079 38.000 -0.440 0.000 1.216 101 I HN 0.356 nan 8.210 nan 0.000 0.442 102 L N 4.847 126.017 121.223 -0.089 0.000 2.362 102 L HA 0.515 4.855 4.340 0.001 0.000 0.275 102 L C -0.461 176.423 176.870 0.023 0.000 0.998 102 L CA -0.849 53.993 54.840 0.002 0.000 0.820 102 L CB 2.081 44.177 42.059 0.062 0.000 1.270 102 L HN 0.467 nan 8.230 nan 0.000 0.415 103 D N 1.906 122.330 120.400 0.040 0.000 2.382 103 D HA 0.195 4.836 4.640 0.001 0.000 0.245 103 D C -0.466 175.877 176.300 0.070 0.000 1.120 103 D CA 0.043 54.075 54.000 0.054 0.000 0.890 103 D CB 2.582 43.417 40.800 0.059 0.000 1.201 103 D HN 0.047 nan 8.370 nan 0.000 0.433 104 V N 3.164 123.116 119.914 0.063 0.000 2.293 104 V HA 0.061 4.181 4.120 0.001 0.000 0.275 104 V C 0.248 176.340 176.094 -0.004 0.000 1.021 104 V CA -0.509 61.806 62.300 0.025 0.000 0.815 104 V CB 1.310 33.132 31.823 -0.002 0.000 1.025 104 V HN 0.378 nan 8.190 nan 0.000 0.448 105 D N 2.903 123.275 120.400 -0.046 0.000 2.325 105 D HA 0.086 4.726 4.640 0.001 0.000 0.225 105 D C 0.378 176.470 176.300 -0.347 0.000 1.096 105 D CA 0.046 54.005 54.000 -0.069 0.000 0.844 105 D CB 0.173 41.049 40.800 0.126 0.000 0.925 105 D HN 0.385 nan 8.370 nan 0.000 0.513 106 F N 2.954 122.299 119.950 -1.008 0.000 2.578 106 F HA 0.006 4.534 4.527 0.001 0.000 0.381 106 F C 1.090 176.679 175.800 -0.352 0.000 1.069 106 F CA -1.142 56.223 58.000 -1.059 0.000 1.231 106 F CB 0.755 39.209 39.000 -0.910 0.000 1.086 106 F HN -0.123 nan 8.300 nan 0.000 0.564 107 D N 4.547 124.713 120.400 -0.391 0.000 2.328 107 D HA 0.063 4.704 4.640 0.001 0.000 0.221 107 D C 0.057 176.060 176.300 -0.494 0.000 1.072 107 D CA 0.420 54.228 54.000 -0.320 0.000 0.850 107 D CB -0.373 40.345 40.800 -0.137 0.000 0.922 107 D HN 0.385 nan 8.370 nan 0.000 0.516 108 L N -0.331 120.256 121.223 -1.061 0.000 2.319 108 L HA 0.504 4.844 4.340 0.001 0.000 0.267 108 L C -2.352 174.230 176.870 -0.481 0.000 1.011 108 L CA -2.649 51.723 54.840 -0.780 0.000 0.818 108 L CB 1.977 43.553 42.059 -0.805 0.000 1.316 108 L HN -0.314 nan 8.230 nan 0.000 0.432 109 P HA 0.100 nan 4.420 nan 0.000 0.269 109 P C -1.292 176.118 177.300 0.184 0.000 1.215 109 P CA 0.116 63.195 63.100 -0.035 0.000 0.780 109 P CB 0.263 31.909 31.700 -0.089 0.000 0.898 110 F N -0.517 119.519 119.950 0.143 0.000 2.547 110 F HA 0.518 5.045 4.527 0.001 0.000 0.316 110 F C 0.275 176.163 175.800 0.146 0.000 1.121 110 F CA -0.901 57.235 58.000 0.228 0.000 0.911 110 F CB 1.507 40.711 39.000 0.341 0.000 1.179 110 F HN 0.237 nan 8.300 nan 0.000 0.443 111 D N 1.536 122.062 120.400 0.210 0.000 2.433 111 D HA 0.159 4.799 4.640 0.001 0.000 0.211 111 D C -0.089 176.293 176.300 0.136 0.000 1.114 111 D CA -0.082 53.944 54.000 0.043 0.000 0.837 111 D CB 0.437 41.181 40.800 -0.094 0.000 0.984 111 D HN 0.594 nan 8.370 nan 0.000 0.505 112 R N 0.377 121.044 120.500 0.279 0.000 2.621 112 R HA 0.662 5.003 4.340 0.001 0.000 0.292 112 R C -0.778 175.693 176.300 0.285 0.000 0.969 112 R CA -0.677 55.564 56.100 0.236 0.000 0.887 112 R CB 2.578 32.973 30.300 0.158 0.000 1.180 112 R HN -0.042 nan 8.270 nan 0.000 0.450 113 I N 2.341 123.047 120.570 0.227 0.000 2.418 113 I HA 0.283 4.453 4.170 0.001 0.000 0.287 113 I C -0.914 175.149 176.117 -0.089 0.000 1.008 113 I CA -0.782 60.546 61.300 0.046 0.000 1.104 113 I CB 1.997 40.068 38.000 0.118 0.000 1.264 113 I HN 0.380 nan 8.210 nan 0.000 0.438 114 D N 6.296 126.526 120.400 -0.283 0.000 2.256 114 D HA 0.481 5.122 4.640 0.001 0.000 0.246 114 D C -0.954 174.982 176.300 -0.606 0.000 1.042 114 D CA -0.092 53.756 54.000 -0.253 0.000 0.841 114 D CB 1.793 42.526 40.800 -0.112 0.000 1.223 114 D HN 0.097 nan 8.370 nan 0.000 0.470 115 F N 1.115 120.980 119.950 -0.142 0.000 2.427 115 F HA 0.313 4.841 4.527 0.001 0.000 0.348 115 F C 0.548 176.237 175.800 -0.184 0.000 1.125 115 F CA -0.818 57.078 58.000 -0.175 0.000 0.989 115 F CB 1.628 40.515 39.000 -0.189 0.000 1.165 115 F HN 0.044 nan 8.300 nan 0.000 0.442 116 Q N 2.022 121.797 119.800 -0.042 0.000 2.365 116 Q HA 0.270 4.610 4.340 0.001 0.000 0.269 116 Q C -1.323 174.640 176.000 -0.062 0.000 1.061 116 Q CA -0.913 54.831 55.803 -0.099 0.000 0.816 116 Q CB 2.008 30.697 28.738 -0.082 0.000 1.325 116 Q HN 0.604 nan 8.270 nan 0.000 0.446 117 D N 2.886 123.234 120.400 -0.087 0.000 2.508 117 D HA 0.212 4.852 4.640 0.001 0.000 0.224 117 D C 0.609 176.896 176.300 -0.022 0.000 1.171 117 D CA 0.363 54.330 54.000 -0.054 0.000 1.006 117 D CB 0.520 41.275 40.800 -0.076 0.000 1.073 117 D HN 0.642 nan 8.370 nan 0.000 0.513 118 A N 4.677 127.490 122.820 -0.011 0.000 1.865 118 A HA -0.089 4.231 4.320 0.001 0.000 0.217 118 A C -0.171 177.421 177.584 0.012 0.000 1.191 118 A CA 0.893 52.932 52.037 0.003 0.000 0.623 118 A CB -1.349 17.647 19.000 -0.006 0.000 0.826 118 A HN 0.532 nan 8.150 nan 0.000 0.444 119 P HA 0.108 nan 4.420 nan 0.000 0.226 119 P C 0.933 178.241 177.300 0.013 0.000 1.153 119 P CA 1.188 64.293 63.100 0.009 0.000 0.777 119 P CB -0.255 31.449 31.700 0.007 0.000 0.794 120 G N 0.356 109.163 108.800 0.012 0.000 2.249 120 G HA2 -0.267 3.694 3.960 0.001 0.000 0.273 120 G HA3 -0.267 3.694 3.960 0.001 0.000 0.273 120 G C 0.757 175.662 174.900 0.008 0.000 1.036 120 G CA 0.149 45.259 45.100 0.016 0.000 0.824 120 G HN 0.299 nan 8.290 nan 0.000 0.504 121 N N 0.370 119.070 118.700 0.001 0.000 2.336 121 N HA 0.234 4.975 4.740 0.001 0.000 0.189 121 N C 1.796 177.300 175.510 -0.010 0.000 1.113 121 N CA 1.238 54.288 53.050 -0.001 0.000 0.858 121 N CB 0.215 38.704 38.487 0.003 0.000 0.970 121 N HN 1.512 nan 8.380 nan 0.000 0.471 122 G N 1.218 110.005 108.800 -0.021 0.000 2.132 122 G HA2 -0.201 3.760 3.960 0.001 0.000 0.228 122 G HA3 -0.201 3.760 3.960 0.001 0.000 0.228 122 G C -0.710 174.160 174.900 -0.049 0.000 1.000 122 G CA -0.348 44.728 45.100 -0.039 0.000 0.693 122 G HN 0.206 nan 8.290 nan 0.000 0.515 123 D N 0.568 120.946 120.400 -0.037 0.000 2.351 123 D HA 0.302 4.943 4.640 0.001 0.000 0.251 123 D C 1.227 177.482 176.300 -0.076 0.000 1.137 123 D CA -0.015 53.969 54.000 -0.026 0.000 0.879 123 D CB 0.706 41.511 40.800 0.008 0.000 1.181 123 D HN 0.384 nan 8.370 nan 0.000 0.448 124 R N 1.609 122.035 120.500 -0.122 0.000 2.694 124 R HA 0.388 4.728 4.340 0.001 0.000 0.268 124 R C 0.092 176.235 176.300 -0.262 0.000 1.061 124 R CA 0.020 55.905 56.100 -0.358 0.000 1.133 124 R CB 0.665 30.498 30.300 -0.778 0.000 1.020 124 R HN 0.390 nan 8.270 nan 0.000 0.475 125 I N 1.304 121.649 120.570 -0.376 0.000 2.545 125 I HA 0.345 4.515 4.170 0.001 0.000 0.292 125 I C -0.559 175.431 176.117 -0.212 0.000 1.040 125 I CA -0.627 60.602 61.300 -0.118 0.000 1.068 125 I CB 1.848 39.792 38.000 -0.094 0.000 1.251 125 I HN 0.349 nan 8.210 nan 0.000 0.424 126 W N 6.799 128.073 121.300 -0.043 0.000 2.600 126 W HA 0.654 5.315 4.660 0.001 0.000 0.325 126 W C -0.894 175.706 176.519 0.134 0.000 1.034 126 W CA -0.585 56.778 57.345 0.029 0.000 1.226 126 W CB 2.140 31.616 29.460 0.028 0.000 1.379 126 W HN 0.192 nan 8.180 nan 0.000 0.466 127 I N 3.212 123.982 120.570 0.333 0.000 2.582 127 I HA 0.385 4.555 4.170 0.001 0.000 0.292 127 I C -0.268 176.092 176.117 0.404 0.000 1.066 127 I CA -0.795 60.672 61.300 0.278 0.000 1.053 127 I CB 2.321 40.296 38.000 -0.041 0.000 1.241 127 I HN 0.232 nan 8.210 nan 0.000 0.421 128 K N 3.477 124.044 120.400 0.278 0.000 2.466 128 K HA 0.489 4.809 4.320 0.001 0.000 0.260 128 K C -0.773 175.750 176.600 -0.129 0.000 1.011 128 K CA -1.078 55.294 56.287 0.142 0.000 0.871 128 K CB 1.427 33.937 32.500 0.017 0.000 1.404 128 K HN 0.527 nan 8.250 nan 0.000 0.450 129 N N 1.171 119.715 118.700 -0.260 0.000 2.696 129 N HA -0.204 4.537 4.740 0.001 0.000 0.256 129 N C -1.261 174.121 175.510 -0.213 0.000 1.031 129 N CA 0.501 53.427 53.050 -0.207 0.000 0.730 129 N CB -0.999 37.446 38.487 -0.069 0.000 0.894 129 N HN 0.396 nan 8.380 nan 0.000 0.544 130 L N 0.175 121.106 121.223 -0.486 0.000 2.264 130 L HA 0.604 4.944 4.340 0.001 0.000 0.289 130 L C -0.506 176.322 176.870 -0.069 0.000 1.044 130 L CA -0.518 54.176 54.840 -0.243 0.000 0.807 130 L CB 1.699 43.497 42.059 -0.434 0.000 1.192 130 L HN -0.002 nan 8.230 nan 0.000 0.425 131 V N 4.679 124.658 119.914 0.107 0.000 2.808 131 V HA 0.382 4.502 4.120 0.001 0.000 0.308 131 V C -0.762 175.485 176.094 0.255 0.000 1.099 131 V CA -0.753 61.672 62.300 0.208 0.000 0.920 131 V CB 1.623 33.646 31.823 0.334 0.000 1.014 131 V HN 0.806 nan 8.190 nan 0.000 0.425 132 H N 2.375 121.494 119.070 0.081 0.000 2.463 132 H HA 0.639 5.196 4.556 0.001 0.000 0.332 132 H C -0.708 174.668 175.328 0.079 0.000 1.127 132 H CA 0.014 56.047 56.048 -0.025 0.000 1.238 132 H CB 2.048 31.457 29.762 -0.589 0.000 1.478 132 H HN 0.708 nan 8.280 nan 0.000 0.499 133 S N 2.050 117.439 115.700 -0.518 0.000 2.532 133 S HA 0.140 4.611 4.470 0.001 0.000 0.301 133 S C 1.165 175.340 174.600 -0.709 0.000 1.083 133 S CA -0.121 57.709 58.200 -0.617 0.000 1.025 133 S CB 1.056 63.909 63.200 -0.579 0.000 1.056 133 S HN 0.813 nan 8.310 nan 0.000 0.494 134 T N 1.484 115.838 114.554 -0.333 0.000 3.072 134 T HA 0.233 4.584 4.350 0.001 0.000 0.266 134 T C 0.961 175.591 174.700 -0.117 0.000 1.127 134 T CA 0.437 62.491 62.100 -0.075 0.000 1.107 134 T CB -0.466 68.405 68.868 0.005 0.000 0.910 134 T HN 0.667 nan 8.240 nan 0.000 0.513 135 G N 1.307 109.978 108.800 -0.215 0.000 2.511 135 G HA2 0.508 4.469 3.960 0.001 0.000 0.316 135 G HA3 0.508 4.469 3.960 0.001 0.000 0.316 135 G C -0.070 174.803 174.900 -0.046 0.000 1.210 135 G CA -0.331 44.697 45.100 -0.120 0.000 0.969 135 G HN 0.513 nan 8.290 nan 0.000 0.492 136 S N -0.935 114.772 115.700 0.011 0.000 2.624 136 S HA 0.460 4.931 4.470 0.001 0.000 0.263 136 S C 1.724 176.396 174.600 0.119 0.000 1.287 136 S CA 0.337 58.569 58.200 0.053 0.000 0.990 136 S CB 1.263 64.490 63.200 0.045 0.000 0.950 136 S HN 1.274 nan 8.310 nan 0.000 0.561 137 A N 0.815 123.693 122.820 0.096 0.000 1.877 137 A HA -0.066 4.254 4.320 0.001 0.000 0.216 137 A C 1.772 179.420 177.584 0.107 0.000 1.186 137 A CA 1.768 53.857 52.037 0.087 0.000 0.620 137 A CB -1.310 17.701 19.000 0.019 0.000 0.822 137 A HN 0.863 nan 8.150 nan 0.000 0.443 138 D N 0.094 120.540 120.400 0.076 0.000 2.178 138 D HA -0.095 4.546 4.640 0.001 0.000 0.201 138 D C 0.917 177.271 176.300 0.090 0.000 0.980 138 D CA 1.218 55.258 54.000 0.066 0.000 0.842 138 D CB -0.229 40.597 40.800 0.044 0.000 0.948 138 D HN 0.371 nan 8.370 nan 0.000 0.472 139 D N -0.910 119.553 120.400 0.105 0.000 2.349 139 D HA -0.028 4.613 4.640 0.001 0.000 0.215 139 D C 0.137 176.532 176.300 0.158 0.000 1.016 139 D CA -0.210 53.849 54.000 0.098 0.000 0.870 139 D CB -0.142 40.693 40.800 0.058 0.000 0.917 139 D HN 0.131 nan 8.370 nan 0.000 0.524 140 F N 1.655 121.645 119.950 0.066 0.000 2.571 140 F HA 0.012 4.540 4.527 0.001 0.000 0.384 140 F C 0.140 176.001 175.800 0.103 0.000 1.058 140 F CA 0.002 58.085 58.000 0.138 0.000 1.200 140 F CB 0.524 39.578 39.000 0.091 0.000 1.077 140 F HN -0.357 nan 8.300 nan 0.000 0.558 141 V N 6.023 125.952 119.914 0.024 0.000 2.313 141 V HA 0.095 4.215 4.120 0.001 0.000 0.278 141 V C -0.409 175.515 176.094 -0.283 0.000 1.017 141 V CA -0.960 61.293 62.300 -0.078 0.000 0.823 141 V CB 1.133 32.871 31.823 -0.140 0.000 1.010 141 V HN 0.577 nan 8.190 nan 0.000 0.443 142 D N 7.891 128.313 120.400 0.037 0.000 2.363 142 D HA 0.164 4.804 4.640 0.001 0.000 0.263 142 D C -1.312 174.903 176.300 -0.142 0.000 1.258 142 D CA -1.552 52.513 54.000 0.109 0.000 0.907 142 D CB 1.727 42.630 40.800 0.171 0.000 1.107 142 D HN 0.242 nan 8.370 nan 0.000 0.495 143 P HA -0.034 nan 4.420 nan 0.000 0.225 143 P C 1.533 178.721 177.300 -0.187 0.000 1.156 143 P CA 0.620 63.560 63.100 -0.266 0.000 0.787 143 P CB 0.311 31.829 31.700 -0.303 0.000 0.802 144 I N 0.039 120.520 120.570 -0.149 0.000 2.163 144 I HA -0.204 3.967 4.170 0.001 0.000 0.240 144 I C 2.457 178.319 176.117 -0.425 0.000 1.081 144 I CA 1.419 62.560 61.300 -0.265 0.000 1.353 144 I CB -0.853 37.064 38.000 -0.139 0.000 1.054 144 I HN 0.048 nan 8.210 nan 0.000 0.407 145 N N 1.533 120.137 118.700 -0.160 0.000 2.223 145 N HA -0.205 4.536 4.740 0.001 0.000 0.185 145 N C 2.101 177.640 175.510 0.048 0.000 1.016 145 N CA 1.037 54.091 53.050 0.008 0.000 0.863 145 N CB 0.182 38.726 38.487 0.094 0.000 0.983 145 N HN 0.328 nan 8.380 nan 0.000 0.429 146 L N 1.400 122.589 121.223 -0.056 0.000 2.131 146 L HA -0.085 4.256 4.340 0.001 0.000 0.206 146 L C 2.567 179.415 176.870 -0.037 0.000 1.087 146 L CA 1.134 55.959 54.840 -0.024 0.000 0.767 146 L CB -0.382 41.623 42.059 -0.091 0.000 0.917 146 L HN 0.231 nan 8.230 nan 0.000 0.441 147 E N -1.194 118.921 120.200 -0.142 0.000 2.153 147 E HA -0.307 4.044 4.350 0.001 0.000 0.194 147 E C 1.682 178.258 176.600 -0.041 0.000 0.988 147 E CA 1.692 58.025 56.400 -0.112 0.000 0.811 147 E CB -0.679 28.931 29.700 -0.149 0.000 0.746 147 E HN 0.690 nan 8.360 nan 0.000 0.466 148 H N -0.469 118.581 119.070 -0.033 0.000 2.421 148 H HA 0.006 4.563 4.556 0.001 0.000 0.298 148 H C 0.936 176.152 175.328 -0.187 0.000 1.087 148 H CA 0.733 56.707 56.048 -0.123 0.000 1.330 148 H CB 0.038 29.691 29.762 -0.182 0.000 1.388 148 H HN 0.198 nan 8.280 nan 0.000 0.526 149 H N 0.000 119.115 119.070 0.075 0.000 2.539 149 H HA 0.000 4.557 4.556 0.001 0.000 0.296 149 H CA 0.000 56.068 56.048 0.034 0.000 1.023 149 H CB 0.000 29.772 29.762 0.017 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496