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 1czt_1_A DATA FIRST_RESID 0 DATA SEQUENCE GcSTPLGMEN GKIENKQITA SSFKKSWWGD YWEPFRARLN AQGRVNAWQA DATA SEQUENCE KANNNKQWLE IDLLKIKKIT AIITQGCKSL SSEMYVKSYT IHYSEQGVEW DATA SEQUENCE KPYRLKSSMV DKIFEGNTNT KGHVKNFFNP PIISRFIRVI PKTWNQSITL DATA SEQUENCE RLELFGcDIY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.954 174.900 0.090 0.000 0.946 0 G CA 0.000 45.135 45.100 0.058 0.000 0.502 1 c N 1.890 120.552 118.600 0.103 0.000 3.290 1 c HA 0.710 5.278 4.570 -0.003 0.000 0.206 1 c C 0.930 175.113 174.090 0.155 0.000 1.639 1 c CA 0.063 56.470 56.329 0.130 0.000 1.408 1 c CB -1.217 41.370 42.510 0.129 0.000 2.197 1 c HN 1.234 nan 8.230 nan 0.000 0.508 2 S N -0.427 115.370 115.700 0.162 0.000 2.977 2 S HA 0.226 4.694 4.470 -0.003 0.000 0.250 2 S C -0.115 174.659 174.600 0.290 0.000 1.005 2 S CA -0.202 58.123 58.200 0.208 0.000 1.081 2 S CB -0.048 63.236 63.200 0.140 0.000 1.018 2 S HN 0.524 nan 8.310 nan 0.000 0.539 3 T N 5.789 120.487 114.554 0.240 0.000 2.856 3 T HA 0.419 4.767 4.350 -0.003 0.000 0.292 3 T C -2.721 172.069 174.700 0.151 0.000 0.980 3 T CA -1.310 60.912 62.100 0.202 0.000 1.091 3 T CB 1.080 70.015 68.868 0.112 0.000 0.936 3 T HN 0.251 nan 8.240 nan 0.000 0.503 4 P HA 0.111 nan 4.420 nan 0.000 0.267 4 P C 0.456 177.610 177.300 -0.242 0.000 1.205 4 P CA -0.075 62.768 63.100 -0.428 0.000 0.765 4 P CB 0.698 32.189 31.700 -0.348 0.000 0.828 5 L N 1.978 123.035 121.223 -0.277 0.000 2.552 5 L HA 0.108 4.446 4.340 -0.003 0.000 0.227 5 L C 1.648 178.436 176.870 -0.137 0.000 1.146 5 L CA 1.206 55.953 54.840 -0.155 0.000 0.858 5 L CB -0.671 41.313 42.059 -0.126 0.000 0.969 5 L HN 0.734 nan 8.230 nan 0.000 0.451 6 G N -2.243 106.459 108.800 -0.163 0.000 2.173 6 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.142 6 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.142 6 G C 0.742 175.577 174.900 -0.108 0.000 1.019 6 G CA -0.150 44.880 45.100 -0.116 0.000 0.699 6 G HN -0.083 nan 8.290 nan 0.000 0.495 7 M N 0.550 120.069 119.600 -0.135 0.000 2.081 7 M HA 0.107 4.585 4.480 -0.003 0.000 0.261 7 M C 2.086 178.342 176.300 -0.075 0.000 1.075 7 M CA 2.106 57.346 55.300 -0.100 0.000 1.133 7 M CB -1.084 31.445 32.600 -0.119 0.000 1.330 7 M HN 0.485 nan 8.290 nan 0.000 0.414 8 E N 0.945 121.091 120.200 -0.090 0.000 2.047 8 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 8 E C 1.366 177.943 176.600 -0.039 0.000 0.987 8 E CA 1.567 57.934 56.400 -0.054 0.000 0.799 8 E CB -0.050 29.619 29.700 -0.051 0.000 0.752 8 E HN 0.569 nan 8.360 nan 0.000 0.449 9 N N -0.367 118.303 118.700 -0.049 0.000 2.521 9 N HA -0.001 4.737 4.740 -0.003 0.000 0.188 9 N C 1.147 176.635 175.510 -0.036 0.000 1.146 9 N CA 1.137 54.166 53.050 -0.035 0.000 0.893 9 N CB 0.206 38.673 38.487 -0.033 0.000 0.975 9 N HN 0.307 nan 8.380 nan 0.000 0.451 10 G N 0.108 108.882 108.800 -0.043 0.000 2.159 10 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.256 10 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.256 10 G C 0.896 175.766 174.900 -0.050 0.000 0.977 10 G CA 0.561 45.636 45.100 -0.043 0.000 0.652 10 G HN 0.479 nan 8.290 nan 0.000 0.531 11 K N -0.514 119.854 120.400 -0.053 0.000 2.148 11 K HA 0.144 4.462 4.320 -0.003 0.000 0.204 11 K C 1.194 177.757 176.600 -0.061 0.000 1.050 11 K CA 0.671 56.926 56.287 -0.054 0.000 0.942 11 K CB 0.127 32.595 32.500 -0.053 0.000 0.724 11 K HN 0.512 nan 8.250 nan 0.000 0.446 12 I N 2.536 123.066 120.570 -0.066 0.000 2.322 12 I HA 0.009 4.177 4.170 -0.003 0.000 0.292 12 I C 0.075 176.156 176.117 -0.061 0.000 1.060 12 I CA -0.172 61.087 61.300 -0.068 0.000 1.309 12 I CB 0.812 38.769 38.000 -0.071 0.000 1.415 12 I HN 0.114 nan 8.210 nan 0.000 0.492 13 E N 4.900 125.060 120.200 -0.067 0.000 2.374 13 E HA 0.079 4.427 4.350 -0.003 0.000 0.260 13 E C 0.594 177.141 176.600 -0.087 0.000 1.101 13 E CA -0.524 55.827 56.400 -0.083 0.000 0.907 13 E CB 0.681 30.328 29.700 -0.088 0.000 1.014 13 E HN 0.466 nan 8.360 nan 0.000 0.427 14 N N 1.943 120.546 118.700 -0.162 0.000 2.091 14 N HA -0.231 4.507 4.740 -0.003 0.000 0.193 14 N C 1.526 176.961 175.510 -0.125 0.000 1.021 14 N CA 1.376 54.274 53.050 -0.253 0.000 0.862 14 N CB -0.186 37.833 38.487 -0.780 0.000 1.018 14 N HN 0.487 nan 8.380 nan 0.000 0.429 15 K N 0.792 121.118 120.400 -0.123 0.000 2.209 15 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 15 K C 1.252 177.855 176.600 0.005 0.000 1.048 15 K CA 1.277 57.536 56.287 -0.047 0.000 0.940 15 K CB -0.298 32.171 32.500 -0.051 0.000 0.729 15 K HN 0.330 nan 8.250 nan 0.000 0.451 16 Q N 0.544 120.337 119.800 -0.012 0.000 2.432 16 Q HA 0.200 4.538 4.340 -0.003 0.000 0.205 16 Q C 0.164 176.179 176.000 0.025 0.000 0.945 16 Q CA 0.298 56.097 55.803 -0.007 0.000 0.924 16 Q CB 0.167 28.874 28.738 -0.051 0.000 1.016 16 Q HN 0.353 nan 8.270 nan 0.000 0.503 17 I N 1.249 121.848 120.570 0.048 0.000 2.362 17 I HA 0.253 4.421 4.170 -0.003 0.000 0.289 17 I C -0.002 176.142 176.117 0.044 0.000 0.994 17 I CA -0.569 60.755 61.300 0.040 0.000 1.158 17 I CB 1.600 39.621 38.000 0.034 0.000 1.315 17 I HN -0.076 nan 8.210 nan 0.000 0.451 18 T N 2.476 117.046 114.554 0.027 0.000 2.864 18 T HA 0.956 5.304 4.350 -0.003 0.000 0.289 18 T C -0.639 173.992 174.700 -0.116 0.000 1.082 18 T CA -0.887 61.225 62.100 0.019 0.000 1.009 18 T CB 2.373 71.342 68.868 0.168 0.000 1.234 18 T HN 0.725 nan 8.240 nan 0.000 0.526 19 A N 0.308 122.972 122.820 -0.260 0.000 2.602 19 A HA 0.729 5.047 4.320 -0.003 0.000 0.290 19 A C 1.054 178.000 177.584 -1.063 0.000 1.114 19 A CA -0.146 51.460 52.037 -0.719 0.000 0.683 19 A CB 0.839 19.332 19.000 -0.845 0.000 1.281 19 A HN 1.438 nan 8.150 nan 0.000 0.416 20 S N 0.025 114.663 115.700 -1.770 0.000 2.399 20 S HA 0.175 4.643 4.470 -0.003 0.000 0.231 20 S C 0.839 175.150 174.600 -0.482 0.000 1.022 20 S CA 1.383 58.742 58.200 -1.402 0.000 0.983 20 S CB -0.667 61.682 63.200 -1.418 0.000 0.803 20 S HN 2.407 nan 8.310 nan 0.000 0.480 21 S N -0.273 115.294 115.700 -0.222 0.000 2.627 21 S HA 0.655 5.123 4.470 -0.003 0.000 0.268 21 S C -1.282 173.466 174.600 0.247 0.000 1.130 21 S CA -1.097 57.068 58.200 -0.058 0.000 0.819 21 S CB 0.594 63.690 63.200 -0.173 0.000 1.100 21 S HN 0.965 nan 8.310 nan 0.000 0.465 22 F N -0.853 119.081 119.950 -0.026 0.000 2.654 22 F HA 0.756 5.281 4.527 -0.004 0.000 0.308 22 F C -0.837 174.890 175.800 -0.122 0.000 1.108 22 F CA -1.102 56.893 58.000 -0.009 0.000 0.957 22 F CB 1.443 40.531 39.000 0.146 0.000 1.309 22 F HN 0.849 nan 8.300 nan 0.000 0.446 23 K N 2.560 122.971 120.400 0.018 0.000 2.322 23 K HA 0.337 4.655 4.320 -0.003 0.000 0.283 23 K C -1.166 175.528 176.600 0.157 0.000 1.042 23 K CA -0.349 55.904 56.287 -0.057 0.000 0.958 23 K CB 0.662 33.063 32.500 -0.166 0.000 0.984 23 K HN 0.839 nan 8.250 nan 0.000 0.473 24 K N 2.717 123.051 120.400 -0.110 0.000 2.502 24 K HA 0.126 4.444 4.320 -0.003 0.000 0.254 24 K C -0.719 175.809 176.600 -0.121 0.000 0.947 24 K CA -0.596 55.644 56.287 -0.079 0.000 0.834 24 K CB 1.773 33.945 32.500 -0.547 0.000 1.112 24 K HN 0.773 nan 8.250 nan 0.000 0.427 25 S N 1.121 116.887 115.700 0.110 0.000 2.601 25 S HA 0.163 4.631 4.470 -0.003 0.000 0.271 25 S C 0.756 175.207 174.600 -0.248 0.000 1.305 25 S CA -0.606 57.570 58.200 -0.039 0.000 1.022 25 S CB 0.438 63.817 63.200 0.298 0.000 0.940 25 S HN 0.692 nan 8.310 nan 0.000 0.525 26 W N 0.287 121.287 121.300 -0.500 0.000 2.424 26 W HA 0.071 4.730 4.660 -0.002 0.000 0.264 26 W C 0.671 176.678 176.519 -0.853 0.000 1.229 26 W CA -0.214 56.585 57.345 -0.909 0.000 1.208 26 W CB -0.141 28.296 29.460 -1.705 0.000 1.127 26 W HN 0.657 nan 8.180 nan 0.000 0.588 27 W N 0.542 121.993 121.300 0.252 0.000 1.770 27 W HA 0.474 5.133 4.660 -0.003 0.000 0.299 27 W C 1.008 177.553 176.519 0.044 0.000 0.803 27 W CA -0.487 56.946 57.345 0.147 0.000 2.429 27 W CB -0.353 29.187 29.460 0.132 0.000 2.381 27 W HN 0.093 nan 8.180 nan 0.000 0.496 28 G N 1.609 110.458 108.800 0.083 0.000 2.180 28 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.263 28 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.263 28 G C -0.131 174.548 174.900 -0.368 0.000 0.989 28 G CA 0.251 45.218 45.100 -0.223 0.000 0.692 28 G HN 0.236 nan 8.290 nan 0.000 0.526 29 D N 0.393 120.760 120.400 -0.055 0.000 2.428 29 D HA 0.437 5.075 4.640 -0.003 0.000 0.221 29 D C -0.259 176.127 176.300 0.142 0.000 1.123 29 D CA -0.063 53.895 54.000 -0.070 0.000 0.869 29 D CB 0.281 41.145 40.800 0.105 0.000 1.032 29 D HN 0.192 nan 8.370 nan 0.000 0.506 30 Y N 0.822 121.036 120.300 -0.143 0.000 2.342 30 Y HA 0.200 4.746 4.550 -0.006 0.000 0.338 30 Y C 0.125 175.908 175.900 -0.195 0.000 0.965 30 Y CA -1.764 56.351 58.100 0.025 0.000 1.159 30 Y CB 0.368 38.911 38.460 0.139 0.000 1.157 30 Y HN 0.269 nan 8.280 nan 0.000 0.486 31 W N 2.973 124.407 121.300 0.223 0.000 1.496 31 W HA 0.319 4.977 4.660 -0.002 0.000 0.422 31 W C 0.298 176.782 176.519 -0.058 0.000 0.638 31 W CA -0.571 56.799 57.345 0.041 0.000 2.105 31 W CB -0.327 29.127 29.460 -0.010 0.000 1.639 31 W HN 0.433 nan 8.180 nan 0.000 0.304 32 E N 1.418 121.409 120.200 -0.348 0.000 2.415 32 E HA -0.067 4.281 4.350 -0.003 0.000 0.262 32 E C -1.337 174.866 176.600 -0.661 0.000 1.038 32 E CA -1.085 54.719 56.400 -0.994 0.000 0.921 32 E CB 0.623 29.409 29.700 -1.523 0.000 0.950 32 E HN -0.005 nan 8.360 nan 0.000 0.438 33 P HA -0.225 nan 4.420 nan 0.000 0.216 33 P C 0.944 178.061 177.300 -0.306 0.000 1.157 33 P CA 1.469 64.305 63.100 -0.440 0.000 0.880 33 P CB -0.090 31.337 31.700 -0.456 0.000 0.791 34 F N -1.845 118.028 119.950 -0.130 0.000 2.722 34 F HA 0.037 4.566 4.527 0.003 0.000 0.298 34 F C 1.582 177.352 175.800 -0.050 0.000 1.175 34 F CA 0.449 58.395 58.000 -0.090 0.000 1.462 34 F CB -1.113 37.830 39.000 -0.094 0.000 1.111 34 F HN -0.236 nan 8.300 nan 0.000 0.592 35 R N 1.246 121.663 120.500 -0.138 0.000 2.297 35 R HA 0.267 4.605 4.340 -0.003 0.000 0.197 35 R C 1.218 177.555 176.300 0.061 0.000 0.943 35 R CA 0.684 56.780 56.100 -0.006 0.000 1.038 35 R CB -0.725 29.521 30.300 -0.090 0.000 0.957 35 R HN 0.356 nan 8.270 nan 0.000 0.484 36 A N 2.306 125.169 122.820 0.071 0.000 2.900 36 A HA 0.074 4.392 4.320 -0.003 0.000 0.246 36 A C -0.052 177.557 177.584 0.042 0.000 1.725 36 A CA -0.017 52.078 52.037 0.096 0.000 1.400 36 A CB -0.540 18.527 19.000 0.111 0.000 0.973 36 A HN 0.079 nan 8.150 nan 0.000 0.635 37 R N 0.342 120.865 120.500 0.039 0.000 2.346 37 R HA 0.371 4.709 4.340 -0.003 0.000 0.311 37 R C -0.209 176.093 176.300 0.002 0.000 0.983 37 R CA -0.867 55.238 56.100 0.008 0.000 0.880 37 R CB 1.343 31.651 30.300 0.013 0.000 1.100 37 R HN 0.416 nan 8.270 nan 0.000 0.453 38 L N 4.214 125.414 121.223 -0.037 0.000 2.615 38 L HA -0.191 4.147 4.340 -0.003 0.000 0.284 38 L C 0.061 176.934 176.870 0.005 0.000 1.237 38 L CA 1.184 55.990 54.840 -0.056 0.000 0.905 38 L CB 0.008 41.991 42.059 -0.126 0.000 1.149 38 L HN 0.876 nan 8.230 nan 0.000 0.499 39 N N 0.745 119.476 118.700 0.053 0.000 2.863 39 N HA -0.192 4.546 4.740 -0.003 0.000 0.245 39 N C 0.266 175.816 175.510 0.067 0.000 1.001 39 N CA 1.183 54.292 53.050 0.097 0.000 0.901 39 N CB -1.211 37.344 38.487 0.114 0.000 1.124 39 N HN 0.707 nan 8.380 nan 0.000 0.582 40 A N 0.504 123.357 122.820 0.055 0.000 2.540 40 A HA 0.261 4.579 4.320 -0.003 0.000 0.239 40 A C 0.750 178.366 177.584 0.053 0.000 1.061 40 A CA 0.471 52.536 52.037 0.047 0.000 0.758 40 A CB 0.427 19.454 19.000 0.046 0.000 0.991 40 A HN 0.148 nan 8.150 nan 0.000 0.502 41 Q N 0.166 119.989 119.800 0.038 0.000 2.359 41 Q HA 0.773 5.111 4.340 -0.003 0.000 0.275 41 Q C 0.142 176.152 176.000 0.016 0.000 1.082 41 Q CA 0.231 56.055 55.803 0.035 0.000 0.849 41 Q CB 2.052 30.808 28.738 0.030 0.000 1.377 41 Q HN 1.788 nan 8.270 nan 0.000 0.452 42 G N 0.140 108.948 108.800 0.014 0.000 2.347 42 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.477 42 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.477 42 G C -0.015 174.870 174.900 -0.026 0.000 1.349 42 G CA -0.184 44.906 45.100 -0.016 0.000 1.000 42 G HN 0.529 nan 8.290 nan 0.000 0.605 43 R N -1.130 119.333 120.500 -0.061 0.000 2.091 43 R HA 0.095 4.433 4.340 -0.003 0.000 0.238 43 R C 0.675 176.851 176.300 -0.207 0.000 1.136 43 R CA 2.129 58.187 56.100 -0.070 0.000 0.959 43 R CB -0.262 29.988 30.300 -0.083 0.000 0.856 43 R HN 0.504 nan 8.270 nan 0.000 0.437 44 V N 2.895 122.576 119.914 -0.387 0.000 2.325 44 V HA 0.165 4.283 4.120 -0.003 0.000 0.280 44 V C -0.845 175.022 176.094 -0.377 0.000 1.016 44 V CA -0.798 60.992 62.300 -0.850 0.000 0.818 44 V CB 1.327 32.533 31.823 -1.029 0.000 1.019 44 V HN 0.529 nan 8.190 nan 0.000 0.434 45 N N 3.046 121.669 118.700 -0.128 0.000 2.365 45 N HA 0.560 5.298 4.740 -0.003 0.000 0.257 45 N C -0.486 175.114 175.510 0.151 0.000 1.287 45 N CA 0.196 53.267 53.050 0.034 0.000 0.882 45 N CB 1.797 40.325 38.487 0.069 0.000 1.250 45 N HN 0.617 nan 8.380 nan 0.000 0.507 46 A N -0.397 122.573 122.820 0.250 0.000 2.566 46 A HA 0.501 4.819 4.320 -0.003 0.000 0.290 46 A C -2.375 175.446 177.584 0.394 0.000 1.071 46 A CA -1.007 51.212 52.037 0.303 0.000 0.658 46 A CB 0.489 19.668 19.000 0.298 0.000 1.285 46 A HN 0.268 nan 8.150 nan 0.000 0.427 47 W N 1.336 122.700 121.300 0.105 0.000 2.365 47 W HA 0.648 5.307 4.660 -0.002 0.000 0.316 47 W C -0.551 175.997 176.519 0.048 0.000 1.164 47 W CA -0.015 57.362 57.345 0.053 0.000 1.204 47 W CB 0.972 30.398 29.460 -0.056 0.000 1.213 47 W HN 0.657 nan 8.180 nan 0.000 0.539 48 Q N 4.690 124.099 119.800 -0.652 0.000 2.321 48 Q HA 0.560 4.898 4.340 -0.003 0.000 0.270 48 Q C -0.346 174.970 176.000 -1.140 0.000 1.032 48 Q CA -0.896 54.354 55.803 -0.922 0.000 0.784 48 Q CB 2.066 30.343 28.738 -0.768 0.000 1.264 48 Q HN 0.643 nan 8.270 nan 0.000 0.448 49 A N 2.162 124.174 122.820 -1.347 0.000 2.425 49 A HA 0.067 4.385 4.320 -0.003 0.000 0.242 49 A C 1.046 178.330 177.584 -0.500 0.000 1.077 49 A CA -0.009 51.522 52.037 -0.844 0.000 0.781 49 A CB 0.490 19.030 19.000 -0.766 0.000 1.020 49 A HN 0.792 nan 8.150 nan 0.000 0.494 50 K N 0.250 120.455 120.400 -0.325 0.000 2.097 50 K HA 0.029 4.347 4.320 -0.003 0.000 0.205 50 K C 0.535 176.963 176.600 -0.286 0.000 1.050 50 K CA 1.537 57.642 56.287 -0.304 0.000 0.938 50 K CB -0.084 32.238 32.500 -0.296 0.000 0.718 50 K HN 0.839 nan 8.250 nan 0.000 0.442 51 A N 1.097 123.749 122.820 -0.279 0.000 2.475 51 A HA 0.470 4.788 4.320 -0.003 0.000 0.301 51 A C -1.281 176.120 177.584 -0.305 0.000 1.059 51 A CA -0.868 51.026 52.037 -0.238 0.000 0.710 51 A CB 0.948 19.851 19.000 -0.162 0.000 1.288 51 A HN 0.183 nan 8.150 nan 0.000 0.408 52 N N 2.518 121.048 118.700 -0.283 0.000 2.645 52 N HA 0.325 5.063 4.740 -0.003 0.000 0.233 52 N C -0.796 174.661 175.510 -0.087 0.000 1.058 52 N CA -0.094 52.703 53.050 -0.422 0.000 0.942 52 N CB 0.595 38.858 38.487 -0.374 0.000 1.210 52 N HN 0.800 nan 8.380 nan 0.000 0.512 53 N N -0.493 118.138 118.700 -0.114 0.000 2.972 53 N HA 0.122 4.860 4.740 -0.003 0.000 0.262 53 N C -0.106 175.533 175.510 0.214 0.000 1.478 53 N CA -0.963 52.184 53.050 0.161 0.000 0.841 53 N CB 0.218 38.750 38.487 0.074 0.000 1.512 53 N HN 0.242 nan 8.380 nan 0.000 0.548 54 N N -1.447 117.403 118.700 0.250 0.000 2.515 54 N HA 0.008 4.746 4.740 -0.003 0.000 0.191 54 N C -0.150 175.461 175.510 0.167 0.000 1.182 54 N CA 0.139 53.329 53.050 0.233 0.000 0.879 54 N CB 0.002 38.600 38.487 0.185 0.000 0.984 54 N HN 0.404 nan 8.380 nan 0.000 0.453 55 K N -0.030 120.442 120.400 0.120 0.000 2.440 55 K HA 0.171 4.489 4.320 -0.003 0.000 0.206 55 K C -0.264 176.400 176.600 0.107 0.000 1.025 55 K CA -0.165 56.196 56.287 0.123 0.000 1.135 55 K CB 0.479 33.029 32.500 0.084 0.000 0.856 55 K HN 0.210 nan 8.250 nan 0.000 0.502 56 Q N 0.690 120.534 119.800 0.074 0.000 2.205 56 Q HA 0.408 4.746 4.340 -0.003 0.000 0.249 56 Q C -0.438 175.643 176.000 0.136 0.000 0.948 56 Q CA -0.409 55.389 55.803 -0.008 0.000 0.895 56 Q CB 1.493 30.217 28.738 -0.023 0.000 1.249 56 Q HN 0.239 nan 8.270 nan 0.000 0.458 57 W N 0.748 122.075 121.300 0.045 0.000 3.275 57 W HA 0.467 5.123 4.660 -0.007 0.000 0.306 57 W C -2.121 174.177 176.519 -0.368 0.000 1.259 57 W CA -0.782 56.488 57.345 -0.125 0.000 1.194 57 W CB 0.676 30.013 29.460 -0.206 0.000 1.375 57 W HN 0.405 nan 8.180 nan 0.000 0.564 58 L N 2.917 124.040 121.223 -0.167 0.000 2.356 58 L HA 0.538 4.876 4.340 -0.003 0.000 0.277 58 L C -0.601 176.240 176.870 -0.049 0.000 0.996 58 L CA -0.185 54.366 54.840 -0.483 0.000 0.822 58 L CB 1.851 43.443 42.059 -0.778 0.000 1.256 58 L HN 0.784 nan 8.230 nan 0.000 0.413 59 E N 5.159 125.401 120.200 0.069 0.000 2.199 59 E HA 0.538 4.886 4.350 -0.003 0.000 0.269 59 E C -1.477 175.185 176.600 0.104 0.000 0.899 59 E CA -0.677 55.805 56.400 0.136 0.000 0.772 59 E CB 2.044 31.878 29.700 0.224 0.000 1.155 59 E HN 0.648 nan 8.360 nan 0.000 0.408 60 I N 3.407 124.049 120.570 0.121 0.000 2.418 60 I HA 0.184 4.352 4.170 -0.003 0.000 0.287 60 I C -0.782 175.352 176.117 0.028 0.000 1.008 60 I CA -0.844 60.487 61.300 0.052 0.000 1.104 60 I CB 1.719 39.718 38.000 -0.002 0.000 1.264 60 I HN 0.446 nan 8.210 nan 0.000 0.438 61 D N 6.783 127.137 120.400 -0.076 0.000 2.359 61 D HA 0.269 4.907 4.640 -0.003 0.000 0.230 61 D C 0.623 176.727 176.300 -0.327 0.000 1.118 61 D CA -0.172 53.580 54.000 -0.413 0.000 0.844 61 D CB 1.300 41.884 40.800 -0.360 0.000 1.059 61 D HN 0.449 nan 8.370 nan 0.000 0.493 62 L N 3.909 124.922 121.223 -0.349 0.000 2.552 62 L HA 0.067 4.405 4.340 -0.003 0.000 0.227 62 L C 1.460 178.201 176.870 -0.215 0.000 1.146 62 L CA 0.120 54.827 54.840 -0.222 0.000 0.858 62 L CB -0.251 41.707 42.059 -0.168 0.000 0.969 62 L HN 0.612 nan 8.230 nan 0.000 0.451 63 L N -1.475 119.574 121.223 -0.290 0.000 4.808 63 L HA -0.304 4.034 4.340 -0.003 0.000 0.396 63 L C 0.219 176.993 176.870 -0.160 0.000 0.811 63 L CA 1.384 56.101 54.840 -0.204 0.000 2.140 63 L CB -1.429 40.550 42.059 -0.132 0.000 1.363 63 L HN 0.499 nan 8.230 nan 0.000 0.611 64 K N -0.588 119.715 120.400 -0.161 0.000 2.597 64 K HA 0.639 4.957 4.320 -0.003 0.000 0.282 64 K C -0.578 175.955 176.600 -0.112 0.000 0.975 64 K CA -1.128 55.090 56.287 -0.115 0.000 0.867 64 K CB 1.757 34.200 32.500 -0.095 0.000 1.465 64 K HN 0.006 nan 8.250 nan 0.000 0.417 65 I N 2.412 122.933 120.570 -0.082 0.000 2.618 65 I HA 0.064 4.232 4.170 -0.003 0.000 0.284 65 I C 0.079 176.146 176.117 -0.083 0.000 1.146 65 I CA 0.331 61.591 61.300 -0.067 0.000 1.425 65 I CB 0.253 38.227 38.000 -0.043 0.000 1.383 65 I HN 0.509 nan 8.210 nan 0.000 0.562 66 K N 5.241 125.597 120.400 -0.074 0.000 2.399 66 K HA 0.495 4.813 4.320 -0.003 0.000 0.260 66 K C -1.031 175.541 176.600 -0.047 0.000 1.049 66 K CA -1.191 55.053 56.287 -0.073 0.000 0.890 66 K CB 1.972 34.431 32.500 -0.067 0.000 1.430 66 K HN 0.286 nan 8.250 nan 0.000 0.459 67 K N 1.830 122.217 120.400 -0.022 0.000 2.293 67 K HA 0.359 4.677 4.320 -0.003 0.000 0.267 67 K C -1.201 175.427 176.600 0.046 0.000 1.010 67 K CA -0.343 55.950 56.287 0.011 0.000 0.875 67 K CB 0.411 32.934 32.500 0.039 0.000 1.106 67 K HN 0.408 nan 8.250 nan 0.000 0.450 68 I N 4.657 125.252 120.570 0.042 0.000 2.307 68 I HA 0.140 4.308 4.170 -0.003 0.000 0.289 68 I C 1.133 177.418 176.117 0.280 0.000 1.021 68 I CA -0.375 60.996 61.300 0.117 0.000 1.224 68 I CB 1.777 39.794 38.000 0.029 0.000 1.376 68 I HN 0.789 nan 8.210 nan 0.000 0.470 69 T N 1.895 116.641 114.554 0.320 0.000 3.037 69 T HA 0.588 4.936 4.350 -0.003 0.000 0.252 69 T C 0.574 175.429 174.700 0.258 0.000 1.073 69 T CA 0.230 62.538 62.100 0.346 0.000 1.091 69 T CB 0.410 69.437 68.868 0.265 0.000 0.935 69 T HN 0.610 nan 8.240 nan 0.000 0.488 70 A N 0.197 123.102 122.820 0.142 0.000 2.599 70 A HA 0.791 5.109 4.320 -0.003 0.000 0.290 70 A C -1.969 175.554 177.584 -0.102 0.000 1.101 70 A CA -0.960 50.874 52.037 -0.339 0.000 0.674 70 A CB 1.148 19.783 19.000 -0.609 0.000 1.277 70 A HN 0.497 nan 8.150 nan 0.000 0.419 71 I N 0.180 120.554 120.570 -0.326 0.000 2.722 71 I HA 0.681 4.849 4.170 -0.003 0.000 0.295 71 I C -1.849 174.214 176.117 -0.090 0.000 1.161 71 I CA -1.038 60.220 61.300 -0.070 0.000 1.032 71 I CB 1.646 39.608 38.000 -0.064 0.000 1.244 71 I HN 0.621 nan 8.210 nan 0.000 0.421 72 I N 5.641 126.225 120.570 0.024 0.000 2.465 72 I HA 0.411 4.579 4.170 -0.003 0.000 0.291 72 I C -0.354 175.726 176.117 -0.063 0.000 1.014 72 I CA -0.445 60.844 61.300 -0.018 0.000 1.093 72 I CB 2.348 40.358 38.000 0.017 0.000 1.267 72 I HN 0.582 nan 8.210 nan 0.000 0.431 73 T N 2.347 116.878 114.554 -0.039 0.000 2.924 73 T HA 0.658 5.006 4.350 -0.003 0.000 0.291 73 T C -0.785 173.917 174.700 0.003 0.000 1.045 73 T CA -0.730 61.347 62.100 -0.038 0.000 1.015 73 T CB 2.664 71.506 68.868 -0.043 0.000 1.103 73 T HN 0.658 nan 8.240 nan 0.000 0.496 74 Q N -0.045 119.768 119.800 0.022 0.000 2.462 74 Q HA 0.609 4.947 4.340 -0.003 0.000 0.285 74 Q C -0.177 175.880 176.000 0.095 0.000 1.035 74 Q CA -0.925 54.916 55.803 0.064 0.000 0.799 74 Q CB 2.013 30.781 28.738 0.050 0.000 1.452 74 Q HN 1.023 nan 8.270 nan 0.000 0.404 75 G N -0.044 108.823 108.800 0.111 0.000 2.773 75 G HA2 0.534 4.492 3.960 -0.003 0.000 0.186 75 G HA3 0.534 4.492 3.960 -0.003 0.000 0.186 75 G C -1.127 173.853 174.900 0.134 0.000 1.411 75 G CA -0.125 45.074 45.100 0.165 0.000 1.054 75 G HN 0.698 nan 8.290 nan 0.000 0.579 76 C N -0.973 118.411 119.300 0.140 0.000 3.006 76 C HA 0.706 5.164 4.460 -0.003 0.000 0.359 76 C C -0.916 174.133 174.990 0.098 0.000 1.103 76 C CA -1.008 58.077 59.018 0.112 0.000 1.286 76 C CB 0.794 28.588 27.740 0.091 0.000 1.694 76 C HN 0.736 nan 8.230 nan 0.000 0.511 77 K N 3.613 124.074 120.400 0.102 0.000 2.367 77 K HA 0.623 4.941 4.320 -0.003 0.000 0.263 77 K C -0.819 175.838 176.600 0.095 0.000 1.000 77 K CA 0.152 56.491 56.287 0.086 0.000 0.891 77 K CB 1.230 33.780 32.500 0.083 0.000 1.117 77 K HN 0.708 nan 8.250 nan 0.000 0.443 78 S N 5.243 120.981 115.700 0.064 0.000 2.605 78 S HA 0.489 4.957 4.470 -0.003 0.000 0.308 78 S C 0.023 174.661 174.600 0.064 0.000 1.113 78 S CA -0.580 57.680 58.200 0.100 0.000 1.049 78 S CB 0.035 63.263 63.200 0.047 0.000 1.001 78 S HN 0.811 nan 8.310 nan 0.000 0.480 79 L N 3.020 124.293 121.223 0.082 0.000 7.187 79 L HA -0.242 4.096 4.340 -0.003 0.000 0.053 79 L C 0.468 177.363 176.870 0.041 0.000 1.569 79 L CA 0.869 55.744 54.840 0.058 0.000 1.592 79 L CB -1.278 40.814 42.059 0.055 0.000 2.792 79 L HN 0.635 nan 8.230 nan 0.000 1.114 80 S N -0.089 115.629 115.700 0.030 0.000 3.149 80 S HA 0.329 4.797 4.470 -0.003 0.000 0.228 80 S C -0.133 174.479 174.600 0.020 0.000 1.393 80 S CA 0.447 58.662 58.200 0.026 0.000 1.224 80 S CB 0.194 63.406 63.200 0.021 0.000 1.112 80 S HN 0.437 nan 8.310 nan 0.000 0.502 81 S N 1.736 117.447 115.700 0.018 0.000 2.677 81 S HA 0.282 4.750 4.470 -0.003 0.000 0.283 81 S C -1.185 173.427 174.600 0.019 0.000 1.159 81 S CA -0.687 57.514 58.200 0.003 0.000 1.001 81 S CB 0.911 64.093 63.200 -0.031 0.000 1.032 81 S HN 0.441 nan 8.310 nan 0.000 0.487 82 E N 4.551 124.776 120.200 0.042 0.000 2.046 82 E HA 0.371 4.719 4.350 -0.003 0.000 0.279 82 E C -0.731 175.907 176.600 0.064 0.000 0.989 82 E CA -0.125 56.343 56.400 0.113 0.000 0.798 82 E CB 1.080 30.894 29.700 0.189 0.000 1.086 82 E HN 0.588 nan 8.360 nan 0.000 0.399 83 M N 3.526 123.168 119.600 0.069 0.000 2.383 83 M HA 0.531 5.009 4.480 -0.003 0.000 0.325 83 M C -1.000 175.378 176.300 0.130 0.000 1.092 83 M CA -1.028 54.246 55.300 -0.044 0.000 0.961 83 M CB 1.161 33.683 32.600 -0.129 0.000 1.672 83 M HN 0.396 nan 8.290 nan 0.000 0.438 84 Y N -1.173 119.154 120.300 0.044 0.000 2.638 84 Y HA 0.628 5.176 4.550 -0.004 0.000 0.334 84 Y C -1.678 174.309 175.900 0.146 0.000 1.182 84 Y CA -1.621 56.523 58.100 0.074 0.000 1.102 84 Y CB 0.348 38.856 38.460 0.080 0.000 1.343 84 Y HN 0.356 nan 8.280 nan 0.000 0.463 85 V N 3.534 123.650 119.914 0.337 0.000 2.432 85 V HA 0.221 4.339 4.120 -0.003 0.000 0.271 85 V C 0.497 176.846 176.094 0.424 0.000 1.046 85 V CA -0.358 62.153 62.300 0.352 0.000 0.945 85 V CB 1.157 33.161 31.823 0.303 0.000 0.992 85 V HN 0.911 nan 8.190 nan 0.000 0.471 86 K N 2.576 123.196 120.400 0.368 0.000 2.262 86 K HA 0.133 4.451 4.320 -0.003 0.000 0.200 86 K C 0.555 177.312 176.600 0.261 0.000 1.049 86 K CA 0.691 57.168 56.287 0.316 0.000 0.979 86 K CB 0.401 33.028 32.500 0.212 0.000 0.773 86 K HN 0.775 nan 8.250 nan 0.000 0.474 87 S N -0.384 115.488 115.700 0.286 0.000 2.537 87 S HA 0.544 5.012 4.470 -0.003 0.000 0.271 87 S C -1.346 173.455 174.600 0.336 0.000 1.148 87 S CA -1.104 57.217 58.200 0.202 0.000 0.868 87 S CB 0.923 64.180 63.200 0.094 0.000 1.115 87 S HN 0.242 nan 8.310 nan 0.000 0.461 88 Y N -1.621 118.830 120.300 0.251 0.000 2.689 88 Y HA 0.837 5.386 4.550 -0.002 0.000 0.333 88 Y C -0.530 175.569 175.900 0.332 0.000 1.208 88 Y CA -0.703 57.550 58.100 0.255 0.000 1.055 88 Y CB 0.685 39.279 38.460 0.222 0.000 1.304 88 Y HN 0.947 nan 8.280 nan 0.000 0.455 89 T N -0.123 114.708 114.554 0.462 0.000 2.940 89 T HA 0.785 5.133 4.350 -0.003 0.000 0.288 89 T C -1.083 173.896 174.700 0.465 0.000 1.045 89 T CA -0.813 61.560 62.100 0.455 0.000 1.018 89 T CB 1.939 70.991 68.868 0.308 0.000 1.151 89 T HN 0.645 nan 8.240 nan 0.000 0.529 90 I N 1.182 122.063 120.570 0.519 0.000 2.498 90 I HA 0.383 4.551 4.170 -0.003 0.000 0.290 90 I C -0.272 176.171 176.117 0.543 0.000 1.032 90 I CA -0.625 60.919 61.300 0.407 0.000 1.073 90 I CB 1.630 39.815 38.000 0.309 0.000 1.251 90 I HN 0.824 nan 8.210 nan 0.000 0.426 91 H N 5.693 124.944 119.070 0.302 0.000 2.569 91 H HA 0.594 5.147 4.556 -0.004 0.000 0.357 91 H C -1.184 174.442 175.328 0.496 0.000 1.153 91 H CA -0.680 55.550 56.048 0.303 0.000 1.193 91 H CB 2.564 32.421 29.762 0.158 0.000 1.602 91 H HN 0.544 nan 8.280 nan 0.000 0.523 92 Y N -0.487 120.104 120.300 0.485 0.000 2.609 92 Y HA 0.693 5.241 4.550 -0.004 0.000 0.342 92 Y C -0.791 175.110 175.900 0.003 0.000 1.058 92 Y CA -1.090 57.198 58.100 0.314 0.000 1.055 92 Y CB 1.901 40.451 38.460 0.151 0.000 1.292 92 Y HN 0.516 nan 8.280 nan 0.000 0.476 93 S N -0.319 115.351 115.700 -0.049 0.000 2.547 93 S HA 0.334 4.802 4.470 -0.003 0.000 0.270 93 S C -0.570 173.970 174.600 -0.099 0.000 1.150 93 S CA -0.634 57.315 58.200 -0.418 0.000 0.850 93 S CB 1.716 64.073 63.200 -1.404 0.000 1.118 93 S HN 0.883 nan 8.310 nan 0.000 0.461 94 E N 0.759 120.896 120.200 -0.106 0.000 2.307 94 E HA 0.070 4.418 4.350 -0.003 0.000 0.195 94 E C 0.888 177.507 176.600 0.031 0.000 0.975 94 E CA 0.242 56.648 56.400 0.011 0.000 0.878 94 E CB 0.218 29.913 29.700 -0.009 0.000 0.845 94 E HN 0.498 nan 8.360 nan 0.000 0.488 95 Q N -0.953 118.758 119.800 -0.149 0.000 2.378 95 Q HA 0.149 4.487 4.340 -0.003 0.000 0.229 95 Q C 1.299 177.021 176.000 -0.463 0.000 0.882 95 Q CA 0.875 56.577 55.803 -0.168 0.000 0.936 95 Q CB 1.595 30.218 28.738 -0.190 0.000 1.092 95 Q HN 0.338 nan 8.270 nan 0.000 0.535 96 G N 0.553 108.758 108.800 -0.991 0.000 2.157 96 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.239 96 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.239 96 G C 0.806 175.233 174.900 -0.789 0.000 0.982 96 G CA 0.515 44.691 45.100 -1.539 0.000 0.650 96 G HN 0.236 nan 8.290 nan 0.000 0.527 97 V N -0.463 119.073 119.914 -0.630 0.000 2.735 97 V HA 0.304 4.422 4.120 -0.003 0.000 0.234 97 V C 1.123 176.996 176.094 -0.369 0.000 1.121 97 V CA 0.932 63.027 62.300 -0.342 0.000 1.160 97 V CB 0.082 31.772 31.823 -0.222 0.000 0.908 97 V HN 0.249 nan 8.190 nan 0.000 0.495 98 E N 0.192 120.130 120.200 -0.436 0.000 2.194 98 E HA 0.188 4.536 4.350 -0.003 0.000 0.284 98 E C -1.522 174.734 176.600 -0.572 0.000 1.035 98 E CA -0.199 55.995 56.400 -0.344 0.000 0.836 98 E CB 0.979 30.535 29.700 -0.239 0.000 1.070 98 E HN 0.372 nan 8.360 nan 0.000 0.401 99 W N 2.520 123.685 121.300 -0.225 0.000 2.496 99 W HA 0.362 5.019 4.660 -0.006 0.000 0.327 99 W C 0.637 176.945 176.519 -0.352 0.000 1.086 99 W CA -0.565 56.619 57.345 -0.269 0.000 1.222 99 W CB 1.185 30.494 29.460 -0.251 0.000 1.304 99 W HN 0.147 nan 8.180 nan 0.000 0.547 100 K N 4.618 124.850 120.400 -0.280 0.000 2.397 100 K HA 0.433 4.751 4.320 -0.003 0.000 0.253 100 K C -2.592 173.711 176.600 -0.494 0.000 0.932 100 K CA -1.987 54.019 56.287 -0.468 0.000 0.795 100 K CB 2.038 34.127 32.500 -0.686 0.000 1.159 100 K HN 0.058 nan 8.250 nan 0.000 0.424 101 P HA 0.016 nan 4.420 nan 0.000 0.284 101 P C -1.258 176.154 177.300 0.186 0.000 1.253 101 P CA -0.353 62.746 63.100 -0.002 0.000 0.800 101 P CB 0.520 32.207 31.700 -0.022 0.000 0.961 102 Y N 4.538 125.064 120.300 0.376 0.000 2.537 102 Y HA 0.164 4.712 4.550 -0.004 0.000 0.339 102 Y C 0.404 176.477 175.900 0.290 0.000 1.066 102 Y CA 0.561 58.936 58.100 0.458 0.000 1.357 102 Y CB 0.375 39.134 38.460 0.498 0.000 1.175 102 Y HN 0.289 nan 8.280 nan 0.000 0.525 103 R N 5.859 126.207 120.500 -0.254 0.000 2.744 103 R HA 0.485 4.823 4.340 -0.003 0.000 0.279 103 R C -1.118 174.996 176.300 -0.310 0.000 0.977 103 R CA -1.108 54.887 56.100 -0.175 0.000 0.906 103 R CB 1.903 32.166 30.300 -0.063 0.000 1.197 103 R HN 0.648 nan 8.270 nan 0.000 0.463 104 L N 2.082 123.211 121.223 -0.157 0.000 2.466 104 L HA 0.171 4.509 4.340 -0.003 0.000 0.257 104 L C 1.367 178.195 176.870 -0.070 0.000 1.189 104 L CA -0.195 54.585 54.840 -0.100 0.000 0.813 104 L CB 0.457 42.503 42.059 -0.022 0.000 1.118 104 L HN 0.531 nan 8.230 nan 0.000 0.471 105 K N 0.554 120.931 120.400 -0.038 0.000 1.987 105 K HA -0.132 4.186 4.320 -0.003 0.000 0.216 105 K C 1.093 177.684 176.600 -0.016 0.000 1.051 105 K CA 1.832 58.106 56.287 -0.022 0.000 0.942 105 K CB -0.299 32.200 32.500 -0.003 0.000 0.722 105 K HN 0.664 nan 8.250 nan 0.000 0.444 106 S N 0.263 115.957 115.700 -0.009 0.000 3.697 106 S HA 0.280 4.748 4.470 -0.003 0.000 0.207 106 S C -0.200 174.394 174.600 -0.010 0.000 1.459 106 S CA -0.693 57.503 58.200 -0.007 0.000 1.122 106 S CB 0.130 63.328 63.200 -0.002 0.000 1.311 106 S HN 0.140 nan 8.310 nan 0.000 0.487 107 S N 0.660 116.351 115.700 -0.015 0.000 2.588 107 S HA 0.703 5.171 4.470 -0.003 0.000 0.275 107 S C -0.165 174.427 174.600 -0.013 0.000 1.130 107 S CA -0.791 57.400 58.200 -0.015 0.000 0.855 107 S CB 1.370 64.557 63.200 -0.021 0.000 1.116 107 S HN 0.495 nan 8.310 nan 0.000 0.472 108 M N 2.258 121.854 119.600 -0.007 0.000 2.268 108 M HA 0.262 4.740 4.480 -0.003 0.000 0.355 108 M C -0.537 175.765 176.300 0.004 0.000 0.938 108 M CA -0.111 55.187 55.300 -0.004 0.000 1.025 108 M CB 1.372 33.971 32.600 -0.003 0.000 1.773 108 M HN 0.466 nan 8.290 nan 0.000 0.613 109 V N -3.375 116.544 119.914 0.009 0.000 2.960 109 V HA 0.622 4.740 4.120 -0.003 0.000 0.315 109 V C -0.837 175.280 176.094 0.039 0.000 1.087 109 V CA -1.150 61.165 62.300 0.024 0.000 0.982 109 V CB 1.596 33.432 31.823 0.021 0.000 1.039 109 V HN -0.045 nan 8.190 nan 0.000 0.437 110 D N 1.936 122.380 120.400 0.073 0.000 2.424 110 D HA 0.224 4.862 4.640 -0.003 0.000 0.244 110 D C 0.003 176.360 176.300 0.096 0.000 1.134 110 D CA 0.133 54.208 54.000 0.125 0.000 0.881 110 D CB 1.108 42.025 40.800 0.196 0.000 1.191 110 D HN 0.739 nan 8.370 nan 0.000 0.445 111 K N 3.070 123.538 120.400 0.113 0.000 2.378 111 K HA 0.089 4.407 4.320 -0.003 0.000 0.288 111 K C -0.665 175.870 176.600 -0.108 0.000 1.057 111 K CA -0.168 56.103 56.287 -0.027 0.000 0.971 111 K CB 0.058 32.563 32.500 0.008 0.000 0.975 111 K HN 0.280 nan 8.250 nan 0.000 0.475 112 I N 6.652 127.135 120.570 -0.146 0.000 2.337 112 I HA 0.165 4.333 4.170 -0.003 0.000 0.291 112 I C -0.108 175.846 176.117 -0.272 0.000 1.046 112 I CA -0.442 60.796 61.300 -0.103 0.000 1.324 112 I CB -0.162 37.817 38.000 -0.035 0.000 1.409 112 I HN 0.500 nan 8.210 nan 0.000 0.494 113 F N 4.377 124.178 119.950 -0.249 0.000 2.394 113 F HA 0.243 4.768 4.527 -0.002 0.000 0.340 113 F C 1.182 176.738 175.800 -0.407 0.000 1.105 113 F CA -0.608 57.155 58.000 -0.395 0.000 1.124 113 F CB 0.755 39.319 39.000 -0.727 0.000 1.145 113 F HN 0.355 nan 8.300 nan 0.000 0.505 114 E N 1.836 122.025 120.200 -0.018 0.000 2.344 114 E HA 0.248 4.596 4.350 -0.003 0.000 0.270 114 E C 0.429 177.082 176.600 0.088 0.000 1.021 114 E CA -0.038 56.379 56.400 0.028 0.000 0.887 114 E CB 1.128 30.858 29.700 0.049 0.000 0.997 114 E HN 0.826 nan 8.360 nan 0.000 0.429 115 G N 3.014 111.918 108.800 0.173 0.000 2.940 115 G HA2 0.209 4.167 3.960 -0.003 0.000 0.164 115 G HA3 0.209 4.167 3.960 -0.003 0.000 0.164 115 G C -0.045 174.988 174.900 0.221 0.000 1.326 115 G CA -0.617 44.675 45.100 0.321 0.000 1.020 115 G HN 0.430 nan 8.290 nan 0.000 0.586 116 N N -0.659 118.180 118.700 0.232 0.000 2.445 116 N HA 0.411 5.149 4.740 -0.003 0.000 0.264 116 N C 0.626 176.140 175.510 0.007 0.000 1.227 116 N CA 0.414 53.512 53.050 0.080 0.000 0.963 116 N CB 1.210 39.710 38.487 0.022 0.000 1.188 116 N HN 0.517 nan 8.380 nan 0.000 0.491 117 T N -3.607 110.796 114.554 -0.252 0.000 3.111 117 T HA 0.287 4.635 4.350 -0.003 0.000 0.284 117 T C -0.355 173.949 174.700 -0.661 0.000 0.983 117 T CA -0.456 61.490 62.100 -0.256 0.000 0.900 117 T CB -0.682 68.156 68.868 -0.051 0.000 1.132 117 T HN 0.698 nan 8.240 nan 0.000 0.531 118 N N -0.341 117.719 118.700 -1.067 0.000 3.308 118 N HA 0.296 5.034 4.740 -0.003 0.000 0.276 118 N C 0.640 175.782 175.510 -0.612 0.000 1.533 118 N CA -0.167 52.427 53.050 -0.759 0.000 0.878 118 N CB 0.468 38.795 38.487 -0.267 0.000 1.566 118 N HN -0.032 nan 8.380 nan 0.000 0.546 119 T N -3.260 111.191 114.554 -0.171 0.000 3.009 119 T HA 0.038 4.386 4.350 -0.003 0.000 0.258 119 T C 0.963 175.680 174.700 0.028 0.000 1.063 119 T CA 1.253 63.359 62.100 0.010 0.000 1.139 119 T CB -0.238 68.687 68.868 0.095 0.000 0.890 119 T HN 0.757 nan 8.240 nan 0.000 0.471 120 K N 0.836 121.243 120.400 0.011 0.000 2.402 120 K HA 0.396 4.714 4.320 -0.003 0.000 0.203 120 K C 1.190 177.833 176.600 0.071 0.000 1.077 120 K CA -0.353 55.968 56.287 0.056 0.000 1.051 120 K CB 0.212 32.739 32.500 0.045 0.000 0.907 120 K HN 0.249 nan 8.250 nan 0.000 0.554 121 G N 1.423 110.231 108.800 0.014 0.000 2.491 121 G HA2 0.049 4.007 3.960 -0.003 0.000 0.242 121 G HA3 0.049 4.007 3.960 -0.003 0.000 0.242 121 G C -1.157 173.834 174.900 0.152 0.000 1.266 121 G CA -0.295 44.815 45.100 0.016 0.000 0.844 121 G HN 0.351 nan 8.290 nan 0.000 0.571 122 H N -0.034 119.032 119.070 -0.006 0.000 2.527 122 H HA 0.379 4.933 4.556 -0.003 0.000 0.321 122 H C -0.579 174.748 175.328 -0.001 0.000 1.087 122 H CA -0.758 55.294 56.048 0.005 0.000 1.337 122 H CB 1.941 31.710 29.762 0.012 0.000 1.440 122 H HN 0.176 nan 8.280 nan 0.000 0.490 123 V N 4.587 124.572 119.914 0.118 0.000 2.407 123 V HA 0.151 4.269 4.120 -0.003 0.000 0.291 123 V C -0.109 175.997 176.094 0.019 0.000 1.018 123 V CA -0.738 61.605 62.300 0.071 0.000 0.842 123 V CB 1.510 33.388 31.823 0.092 0.000 0.996 123 V HN 0.651 nan 8.190 nan 0.000 0.426 124 K N 4.350 124.721 120.400 -0.048 0.000 2.206 124 K HA 0.499 4.817 4.320 -0.003 0.000 0.264 124 K C -0.724 175.715 176.600 -0.267 0.000 0.967 124 K CA -0.585 55.576 56.287 -0.211 0.000 0.844 124 K CB 0.960 33.260 32.500 -0.333 0.000 1.099 124 K HN 0.644 nan 8.250 nan 0.000 0.441 125 N N 3.332 121.802 118.700 -0.384 0.000 2.284 125 N HA 0.355 5.093 4.740 -0.003 0.000 0.300 125 N C -1.351 173.739 175.510 -0.700 0.000 1.047 125 N CA -0.387 52.459 53.050 -0.341 0.000 0.821 125 N CB 1.070 39.454 38.487 -0.171 0.000 1.337 125 N HN 0.326 nan 8.380 nan 0.000 0.482 126 F N 1.112 120.891 119.950 -0.285 0.000 2.399 126 F HA 0.467 4.992 4.527 -0.003 0.000 0.334 126 F C 0.228 175.854 175.800 -0.290 0.000 1.097 126 F CA -0.611 57.203 58.000 -0.311 0.000 1.076 126 F CB 0.776 39.709 39.000 -0.111 0.000 1.162 126 F HN 0.285 nan 8.300 nan 0.000 0.495 127 F N 2.504 122.586 119.950 0.221 0.000 2.350 127 F HA 0.327 4.852 4.527 -0.004 0.000 0.365 127 F C 0.111 176.063 175.800 0.253 0.000 1.122 127 F CA -0.947 57.146 58.000 0.156 0.000 1.139 127 F CB 0.302 39.279 39.000 -0.037 0.000 1.220 127 F HN 0.295 nan 8.300 nan 0.000 0.499 128 N N 5.700 124.682 118.700 0.470 0.000 2.626 128 N HA 0.280 5.018 4.740 -0.003 0.000 0.249 128 N C -2.725 172.992 175.510 0.344 0.000 1.021 128 N CA -1.033 52.211 53.050 0.324 0.000 0.886 128 N CB 1.925 40.539 38.487 0.213 0.000 1.149 128 N HN 0.278 nan 8.380 nan 0.000 0.517 129 P HA 0.493 nan 4.420 nan 0.000 0.280 129 P C -2.816 174.692 177.300 0.346 0.000 1.272 129 P CA -1.437 61.818 63.100 0.258 0.000 0.819 129 P CB 0.586 32.382 31.700 0.160 0.000 1.122 130 P HA 0.202 nan 4.420 nan 0.000 0.271 130 P C -0.197 177.160 177.300 0.095 0.000 1.233 130 P CA 0.217 63.452 63.100 0.224 0.000 0.789 130 P CB 0.312 32.109 31.700 0.160 0.000 0.951 131 I N 1.715 122.240 120.570 -0.074 0.000 2.392 131 I HA 0.285 4.453 4.170 -0.003 0.000 0.295 131 I C -0.025 175.967 176.117 -0.209 0.000 0.985 131 I CA -0.443 60.667 61.300 -0.315 0.000 1.221 131 I CB 0.811 38.437 38.000 -0.623 0.000 1.366 131 I HN 0.041 nan 8.210 nan 0.000 0.467 132 I N 5.964 126.410 120.570 -0.207 0.000 2.390 132 I HA 0.390 4.558 4.170 -0.003 0.000 0.283 132 I C -0.033 176.041 176.117 -0.071 0.000 1.016 132 I CA 0.097 61.341 61.300 -0.094 0.000 1.151 132 I CB 0.623 38.600 38.000 -0.038 0.000 1.293 132 I HN 0.715 nan 8.210 nan 0.000 0.458 133 S N 5.800 121.471 115.700 -0.048 0.000 2.656 133 S HA 0.482 4.950 4.470 -0.003 0.000 0.265 133 S C 0.211 174.813 174.600 0.002 0.000 1.132 133 S CA -0.851 57.361 58.200 0.020 0.000 0.819 133 S CB 2.711 65.983 63.200 0.120 0.000 1.119 133 S HN 0.615 nan 8.310 nan 0.000 0.476 134 R N -0.843 119.678 120.500 0.036 0.000 2.167 134 R HA 0.406 4.744 4.340 -0.003 0.000 0.201 134 R C -0.721 175.476 176.300 -0.172 0.000 1.024 134 R CA 0.341 56.389 56.100 -0.086 0.000 1.053 134 R CB 0.084 30.321 30.300 -0.105 0.000 0.987 134 R HN 0.552 nan 8.270 nan 0.000 0.493 135 F N 1.095 121.043 119.950 -0.005 0.000 2.443 135 F HA 0.484 5.007 4.527 -0.006 0.000 0.335 135 F C 0.082 176.020 175.800 0.230 0.000 1.104 135 F CA -0.934 57.127 58.000 0.102 0.000 1.013 135 F CB 1.637 40.682 39.000 0.074 0.000 1.136 135 F HN -0.166 nan 8.300 nan 0.000 0.470 136 I N 3.136 123.964 120.570 0.430 0.000 2.498 136 I HA 0.430 4.598 4.170 -0.003 0.000 0.290 136 I C -0.532 175.760 176.117 0.292 0.000 1.032 136 I CA -0.747 60.759 61.300 0.344 0.000 1.073 136 I CB 2.211 40.294 38.000 0.140 0.000 1.251 136 I HN 0.583 nan 8.210 nan 0.000 0.426 137 R N 4.139 124.783 120.500 0.240 0.000 2.534 137 R HA 0.654 4.992 4.340 -0.003 0.000 0.301 137 R C -1.171 175.142 176.300 0.023 0.000 0.961 137 R CA -0.706 55.401 56.100 0.013 0.000 0.871 137 R CB 2.706 32.810 30.300 -0.326 0.000 1.170 137 R HN 0.309 nan 8.270 nan 0.000 0.446 138 V N 5.585 125.495 119.914 -0.005 0.000 2.370 138 V HA 0.341 4.459 4.120 -0.003 0.000 0.279 138 V C -0.035 176.087 176.094 0.046 0.000 1.029 138 V CA -0.577 61.722 62.300 -0.003 0.000 0.870 138 V CB 1.489 33.241 31.823 -0.119 0.000 0.984 138 V HN 0.561 nan 8.190 nan 0.000 0.451 139 I N 6.964 127.589 120.570 0.092 0.000 2.371 139 I HA 0.383 4.551 4.170 -0.003 0.000 0.282 139 I C -2.567 173.705 176.117 0.258 0.000 1.031 139 I CA -2.782 58.587 61.300 0.116 0.000 1.180 139 I CB 1.207 39.169 38.000 -0.063 0.000 1.336 139 I HN 0.346 nan 8.210 nan 0.000 0.467 140 P HA 0.158 nan 4.420 nan 0.000 0.267 140 P C 0.476 178.042 177.300 0.443 0.000 1.205 140 P CA -0.055 63.273 63.100 0.380 0.000 0.765 140 P CB 1.263 33.137 31.700 0.290 0.000 0.828 141 K N 0.737 121.390 120.400 0.421 0.000 2.306 141 K HA 0.146 4.464 4.320 -0.003 0.000 0.200 141 K C 0.797 177.480 176.600 0.138 0.000 1.083 141 K CA 1.171 57.630 56.287 0.288 0.000 0.959 141 K CB -0.011 32.600 32.500 0.185 0.000 0.994 141 K HN 0.555 nan 8.250 nan 0.000 0.492 142 T N -1.249 113.387 114.554 0.136 0.000 2.909 142 T HA 0.646 4.994 4.350 -0.003 0.000 0.299 142 T C -1.187 173.572 174.700 0.099 0.000 1.073 142 T CA -0.974 61.011 62.100 -0.192 0.000 0.999 142 T CB 1.583 70.359 68.868 -0.153 0.000 1.098 142 T HN 0.259 nan 8.240 nan 0.000 0.477 143 W N 0.585 121.872 121.300 -0.022 0.000 3.118 143 W HA 0.632 5.291 4.660 -0.002 0.000 0.328 143 W C -1.259 175.139 176.519 -0.203 0.000 1.239 143 W CA -1.031 56.258 57.345 -0.093 0.000 1.176 143 W CB 1.075 30.475 29.460 -0.100 0.000 1.433 143 W HN 0.766 nan 8.180 nan 0.000 0.562 144 N N 2.201 120.787 118.700 -0.190 0.000 2.426 144 N HA 0.109 4.847 4.740 -0.003 0.000 0.257 144 N C 0.569 175.975 175.510 -0.173 0.000 1.002 144 N CA 0.407 53.240 53.050 -0.362 0.000 0.942 144 N CB 1.355 39.279 38.487 -0.938 0.000 1.112 144 N HN 0.919 nan 8.380 nan 0.000 0.499 145 Q N 0.703 120.491 119.800 -0.021 0.000 2.234 145 Q HA -0.285 4.053 4.340 -0.003 0.000 0.178 145 Q C -0.804 175.234 176.000 0.063 0.000 2.907 145 Q CA 1.857 57.668 55.803 0.013 0.000 0.208 145 Q CB -1.252 27.446 28.738 -0.066 0.000 0.209 145 Q HN 0.623 nan 8.270 nan 0.000 0.389 146 S N -1.363 114.318 115.700 -0.032 0.000 2.550 146 S HA 0.608 5.076 4.470 -0.003 0.000 0.270 146 S C -1.209 173.149 174.600 -0.403 0.000 1.145 146 S CA -0.689 57.355 58.200 -0.259 0.000 0.852 146 S CB 1.304 64.328 63.200 -0.293 0.000 1.119 146 S HN 0.289 nan 8.310 nan 0.000 0.465 147 I N 3.939 124.077 120.570 -0.720 0.000 2.421 147 I HA 0.272 4.440 4.170 -0.003 0.000 0.291 147 I C 0.231 175.991 176.117 -0.594 0.000 1.089 147 I CA 0.263 61.166 61.300 -0.663 0.000 1.354 147 I CB 0.519 37.979 38.000 -0.900 0.000 1.413 147 I HN 0.672 nan 8.210 nan 0.000 0.513 148 T N 4.773 119.129 114.554 -0.330 0.000 2.933 148 T HA 0.775 5.123 4.350 -0.003 0.000 0.305 148 T C -0.737 173.954 174.700 -0.015 0.000 1.092 148 T CA -0.847 61.104 62.100 -0.248 0.000 1.008 148 T CB 2.013 70.768 68.868 -0.190 0.000 1.102 148 T HN 0.350 nan 8.240 nan 0.000 0.469 149 L N 1.155 122.441 121.223 0.105 0.000 2.465 149 L HA 0.702 5.040 4.340 -0.003 0.000 0.257 149 L C -0.800 176.165 176.870 0.158 0.000 0.988 149 L CA -0.986 53.953 54.840 0.166 0.000 0.827 149 L CB 2.687 44.898 42.059 0.252 0.000 1.397 149 L HN 0.686 nan 8.230 nan 0.000 0.410 150 R N 2.705 123.260 120.500 0.091 0.000 2.533 150 R HA 0.753 5.091 4.340 -0.003 0.000 0.288 150 R C -1.650 174.645 176.300 -0.008 0.000 1.039 150 R CA -0.615 55.517 56.100 0.053 0.000 0.909 150 R CB 2.487 32.821 30.300 0.057 0.000 1.195 150 R HN 0.476 nan 8.270 nan 0.000 0.438 151 L N -0.989 120.210 121.223 -0.040 0.000 2.502 151 L HA 0.821 5.159 4.340 -0.003 0.000 0.253 151 L C -1.172 175.629 176.870 -0.116 0.000 1.070 151 L CA -0.911 53.878 54.840 -0.086 0.000 0.871 151 L CB 2.129 44.132 42.059 -0.094 0.000 1.487 151 L HN 0.449 nan 8.230 nan 0.000 0.408 152 E N 0.120 120.236 120.200 -0.140 0.000 2.343 152 E HA 0.747 5.095 4.350 -0.003 0.000 0.278 152 E C -2.061 174.383 176.600 -0.260 0.000 0.910 152 E CA -0.336 55.917 56.400 -0.246 0.000 0.757 152 E CB 1.976 31.482 29.700 -0.324 0.000 1.218 152 E HN 0.787 nan 8.360 nan 0.000 0.435 153 L N 3.292 124.301 121.223 -0.357 0.000 2.330 153 L HA 0.679 5.017 4.340 -0.003 0.000 0.271 153 L C -0.790 175.807 176.870 -0.454 0.000 1.013 153 L CA -0.963 53.754 54.840 -0.206 0.000 0.816 153 L CB 1.085 43.093 42.059 -0.085 0.000 1.287 153 L HN 0.512 nan 8.230 nan 0.000 0.435 154 F N 0.010 119.956 119.950 -0.006 0.000 2.551 154 F HA 0.841 5.367 4.527 -0.001 0.000 0.316 154 F C 0.588 176.417 175.800 0.048 0.000 1.089 154 F CA -0.426 57.579 58.000 0.009 0.000 0.915 154 F CB 2.216 41.211 39.000 -0.009 0.000 1.186 154 F HN 0.533 nan 8.300 nan 0.000 0.456 155 G N -0.173 108.746 108.800 0.198 0.000 2.393 155 G HA2 0.535 4.493 3.960 -0.003 0.000 0.264 155 G HA3 0.535 4.493 3.960 -0.003 0.000 0.264 155 G C -1.609 173.359 174.900 0.114 0.000 1.221 155 G CA -0.115 45.075 45.100 0.149 0.000 0.912 155 G HN 1.277 nan 8.290 nan 0.000 0.483 156 c N -1.562 117.085 118.600 0.079 0.000 3.259 156 c HA 0.746 5.314 4.570 -0.003 0.000 0.344 156 c C -1.192 172.897 174.090 -0.001 0.000 1.401 156 c CA -1.103 55.271 56.329 0.074 0.000 1.219 156 c CB 1.137 43.732 42.510 0.142 0.000 1.521 156 c HN 0.764 nan 8.230 nan 0.000 0.455 157 D N 0.674 121.033 120.400 -0.068 0.000 2.358 157 D HA 0.431 5.069 4.640 -0.003 0.000 0.244 157 D C -0.009 176.027 176.300 -0.439 0.000 1.163 157 D CA 0.114 53.932 54.000 -0.302 0.000 0.945 157 D CB 0.791 41.300 40.800 -0.485 0.000 1.152 157 D HN 0.458 nan 8.370 nan 0.000 0.451 158 I N 1.515 121.830 120.570 -0.425 0.000 2.396 158 I HA 0.172 4.340 4.170 -0.003 0.000 0.292 158 I C 0.019 175.854 176.117 -0.471 0.000 0.999 158 I CA -0.216 60.913 61.300 -0.285 0.000 1.310 158 I CB 0.057 37.972 38.000 -0.143 0.000 1.404 158 I HN 0.264 nan 8.210 nan 0.000 0.496 159 Y N 0.000 120.305 120.300 0.008 0.000 2.660 159 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 159 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 159 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758