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 2x45_1_A DATA FIRST_RESID 16 DATA SEQUENCE MDDcSGKTDA WTSIKGPKTG GYWLKQTTKT GENEcTYVKG TDFKENTKTA DATA SEQUENCE TYTYGYKDAS GKLTKTTGTA TAKGSDIVVG SDTSTVIYTD GKTcDVVKHG DATA SEQUENCE GHTELWVHSS KTSGGYNNcc DKKFTETRGS TPANEVYKKc PGMP 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.313 176.300 0.022 0.000 1.140 16 M CA 0.000 55.306 55.300 0.010 0.000 0.988 16 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 17 D N 0.765 121.181 120.400 0.027 0.000 2.123 17 D HA -0.078 4.563 4.640 0.001 0.000 0.196 17 D C 0.927 177.260 176.300 0.056 0.000 0.992 17 D CA 2.211 56.233 54.000 0.037 0.000 0.833 17 D CB 0.314 41.133 40.800 0.032 0.000 0.954 17 D HN 0.846 nan 8.370 nan 0.000 0.455 18 D N -0.688 119.748 120.400 0.060 0.000 2.363 18 D HA -0.012 4.629 4.640 0.001 0.000 0.220 18 D C 1.110 177.506 176.300 0.161 0.000 0.994 18 D CA 0.260 54.318 54.000 0.097 0.000 0.890 18 D CB -0.145 40.707 40.800 0.086 0.000 0.906 18 D HN 0.288 nan 8.370 nan 0.000 0.530 19 c N 0.568 119.226 118.600 0.097 0.000 2.618 19 c HA 0.137 4.708 4.570 0.001 0.000 0.264 19 c C 1.305 175.506 174.090 0.186 0.000 1.334 19 c CA -0.419 55.957 56.329 0.078 0.000 1.731 19 c CB -1.271 41.185 42.510 -0.089 0.000 1.852 19 c HN 0.207 nan 8.230 nan 0.000 0.566 20 S N -0.346 115.441 115.700 0.145 0.000 2.549 20 S HA 0.588 5.058 4.470 0.001 0.000 0.297 20 S C 0.696 175.366 174.600 0.116 0.000 1.115 20 S CA 0.553 58.828 58.200 0.124 0.000 1.059 20 S CB 1.369 64.614 63.200 0.075 0.000 1.046 20 S HN 1.167 nan 8.310 nan 0.000 0.506 21 G N 1.353 110.210 108.800 0.094 0.000 2.160 21 G HA2 -0.195 3.766 3.960 0.001 0.000 0.251 21 G HA3 -0.195 3.766 3.960 0.001 0.000 0.251 21 G C -0.180 174.743 174.900 0.038 0.000 1.008 21 G CA 0.037 45.172 45.100 0.058 0.000 0.724 21 G HN 0.651 nan 8.290 nan 0.000 0.514 22 K N 1.235 121.660 120.400 0.040 0.000 2.598 22 K HA 0.395 4.716 4.320 0.001 0.000 0.226 22 K C 1.110 177.637 176.600 -0.121 0.000 1.156 22 K CA 0.377 56.616 56.287 -0.080 0.000 1.122 22 K CB 0.328 32.702 32.500 -0.209 0.000 1.739 22 K HN 0.546 nan 8.250 nan 0.000 0.472 23 T N -3.329 111.192 114.554 -0.055 0.000 3.228 23 T HA 0.093 4.444 4.350 0.001 0.000 0.278 23 T C 0.066 174.743 174.700 -0.038 0.000 1.014 23 T CA -0.603 61.476 62.100 -0.036 0.000 0.904 23 T CB -0.091 68.779 68.868 0.003 0.000 1.110 23 T HN 0.053 nan 8.240 nan 0.000 0.541 24 D N 1.302 121.670 120.400 -0.054 0.000 2.336 24 D HA 0.597 5.238 4.640 0.001 0.000 0.249 24 D C 1.421 177.707 176.300 -0.022 0.000 1.213 24 D CA -0.055 53.934 54.000 -0.019 0.000 0.870 24 D CB 1.009 41.805 40.800 -0.007 0.000 1.076 24 D HN 0.204 nan 8.370 nan 0.000 0.483 25 A N 5.313 128.136 122.820 0.005 0.000 1.940 25 A HA -0.176 4.145 4.320 0.001 0.000 0.219 25 A C 2.021 179.647 177.584 0.069 0.000 1.176 25 A CA 0.876 52.913 52.037 0.000 0.000 0.631 25 A CB -1.028 17.973 19.000 0.002 0.000 0.814 25 A HN 0.900 nan 8.150 nan 0.000 0.446 26 W N 0.848 122.092 121.300 -0.095 0.000 2.355 26 W HA -0.193 4.469 4.660 0.003 0.000 0.309 26 W C 1.894 178.355 176.519 -0.097 0.000 1.206 26 W CA 1.869 59.165 57.345 -0.081 0.000 1.284 26 W CB -0.364 29.060 29.460 -0.059 0.000 1.145 26 W HN 0.364 nan 8.180 nan 0.000 0.502 27 T N 0.077 114.532 114.554 -0.165 0.000 2.720 27 T HA -0.270 4.080 4.350 0.001 0.000 0.268 27 T C 1.966 176.485 174.700 -0.302 0.000 1.037 27 T CA 1.943 63.863 62.100 -0.301 0.000 1.144 27 T CB -0.647 68.114 68.868 -0.177 0.000 0.864 27 T HN 0.188 nan 8.240 nan 0.000 0.444 28 S N 0.456 116.019 115.700 -0.229 0.000 2.355 28 S HA -0.033 4.438 4.470 0.001 0.000 0.222 28 S C 2.054 176.476 174.600 -0.298 0.000 1.031 28 S CA 0.858 58.899 58.200 -0.265 0.000 0.993 28 S CB -0.475 62.584 63.200 -0.235 0.000 0.859 28 S HN 0.453 nan 8.310 nan 0.000 0.453 29 I N 1.239 121.682 120.570 -0.211 0.000 2.163 29 I HA -0.234 3.937 4.170 0.001 0.000 0.243 29 I C 2.618 178.696 176.117 -0.065 0.000 1.085 29 I CA 1.507 62.755 61.300 -0.086 0.000 1.347 29 I CB -0.267 37.744 38.000 0.018 0.000 1.044 29 I HN 0.293 nan 8.210 nan 0.000 0.408 30 K N 0.526 120.656 120.400 -0.450 0.000 2.057 30 K HA -0.020 4.300 4.320 0.001 0.000 0.206 30 K C 1.427 177.736 176.600 -0.485 0.000 1.050 30 K CA 0.833 56.609 56.287 -0.851 0.000 0.935 30 K CB -0.491 31.302 32.500 -1.178 0.000 0.715 30 K HN 0.508 nan 8.250 nan 0.000 0.439 31 G N 1.154 109.793 108.800 -0.269 0.000 2.594 31 G HA2 -0.278 3.683 3.960 0.001 0.000 0.297 31 G HA3 -0.278 3.683 3.960 0.001 0.000 0.297 31 G C -1.829 172.948 174.900 -0.205 0.000 1.273 31 G CA 0.412 45.484 45.100 -0.047 0.000 0.974 31 G HN 0.210 nan 8.290 nan 0.000 0.552 32 P HA 0.172 nan 4.420 nan 0.000 0.253 32 P C 0.355 177.542 177.300 -0.189 0.000 1.260 32 P CA 0.952 63.917 63.100 -0.225 0.000 0.800 32 P CB 0.068 31.585 31.700 -0.306 0.000 1.162 33 K N -2.104 118.163 120.400 -0.222 0.000 3.391 33 K HA -0.114 4.207 4.320 0.001 0.000 0.307 33 K C 0.267 176.950 176.600 0.140 0.000 1.304 33 K CA 0.985 57.154 56.287 -0.197 0.000 0.904 33 K CB -2.278 30.013 32.500 -0.349 0.000 1.293 33 K HN 0.318 nan 8.250 nan 0.000 0.470 34 T N -1.481 113.150 114.554 0.129 0.000 2.864 34 T HA 0.621 4.971 4.350 0.001 0.000 0.299 34 T C 0.239 175.083 174.700 0.241 0.000 1.166 34 T CA 0.817 63.011 62.100 0.158 0.000 1.007 34 T CB 1.970 70.895 68.868 0.094 0.000 1.219 34 T HN 0.664 nan 8.240 nan 0.000 0.506 35 G N 0.914 109.798 108.800 0.139 0.000 2.569 35 G HA2 0.280 4.240 3.960 0.001 0.000 0.259 35 G HA3 0.280 4.240 3.960 0.001 0.000 0.259 35 G C 0.261 175.137 174.900 -0.039 0.000 1.263 35 G CA 0.057 45.163 45.100 0.010 0.000 0.928 35 G HN 1.697 nan 8.290 nan 0.000 0.572 36 G N -3.013 105.603 108.800 -0.307 0.000 2.706 36 G HA2 0.703 4.664 3.960 0.001 0.000 0.307 36 G HA3 0.703 4.664 3.960 0.001 0.000 0.307 36 G C -1.854 172.795 174.900 -0.419 0.000 1.307 36 G CA -0.403 44.578 45.100 -0.197 0.000 0.790 36 G HN 1.028 nan 8.290 nan 0.000 0.503 37 Y N -1.073 119.091 120.300 -0.228 0.000 2.462 37 Y HA 0.583 5.135 4.550 0.003 0.000 0.346 37 Y C -0.874 175.025 175.900 -0.003 0.000 0.976 37 Y CA -0.627 57.446 58.100 -0.046 0.000 1.044 37 Y CB 2.309 40.863 38.460 0.157 0.000 1.230 37 Y HN 0.542 nan 8.280 nan 0.000 0.455 38 W N 4.084 125.587 121.300 0.339 0.000 2.520 38 W HA 0.511 5.171 4.660 -0.000 0.000 0.323 38 W C -0.896 175.617 176.519 -0.010 0.000 1.062 38 W CA -0.899 56.573 57.345 0.212 0.000 1.215 38 W CB 1.125 30.597 29.460 0.020 0.000 1.340 38 W HN 0.221 nan 8.180 nan 0.000 0.516 39 L N 4.557 125.662 121.223 -0.197 0.000 2.385 39 L HA 0.118 4.459 4.340 0.001 0.000 0.281 39 L C 1.127 177.818 176.870 -0.299 0.000 1.106 39 L CA 0.594 54.909 54.840 -0.875 0.000 0.856 39 L CB 0.314 41.688 42.059 -1.142 0.000 1.186 39 L HN 0.626 nan 8.230 nan 0.000 0.453 40 K N 3.039 123.253 120.400 -0.309 0.000 2.099 40 K HA 0.136 4.457 4.320 0.001 0.000 0.203 40 K C -0.060 176.422 176.600 -0.197 0.000 1.047 40 K CA 0.718 56.901 56.287 -0.174 0.000 0.963 40 K CB 0.373 32.755 32.500 -0.198 0.000 0.759 40 K HN 0.761 nan 8.250 nan 0.000 0.451 41 Q N -0.505 119.094 119.800 -0.335 0.000 2.379 41 Q HA 0.275 4.616 4.340 0.001 0.000 0.278 41 Q C -1.459 174.432 176.000 -0.181 0.000 1.068 41 Q CA -0.653 54.999 55.803 -0.252 0.000 0.816 41 Q CB 2.645 31.163 28.738 -0.367 0.000 1.387 41 Q HN -0.008 nan 8.270 nan 0.000 0.413 42 T N -1.150 113.432 114.554 0.047 0.000 2.889 42 T HA 0.272 4.623 4.350 0.001 0.000 0.315 42 T C 0.508 175.314 174.700 0.177 0.000 1.291 42 T CA -0.141 62.039 62.100 0.133 0.000 1.028 42 T CB 1.470 70.326 68.868 -0.020 0.000 1.235 42 T HN 0.723 nan 8.240 nan 0.000 0.491 43 T N 0.393 115.074 114.554 0.210 0.000 3.085 43 T HA 0.184 4.535 4.350 0.001 0.000 0.263 43 T C 0.808 175.546 174.700 0.064 0.000 1.127 43 T CA 0.362 62.575 62.100 0.189 0.000 1.103 43 T CB -0.161 68.876 68.868 0.282 0.000 0.921 43 T HN 0.531 nan 8.240 nan 0.000 0.510 44 K N 3.052 123.285 120.400 -0.278 0.000 2.350 44 K HA 0.207 4.528 4.320 0.001 0.000 0.279 44 K C 0.152 176.646 176.600 -0.175 0.000 1.027 44 K CA -0.260 55.700 56.287 -0.545 0.000 0.969 44 K CB 0.524 32.607 32.500 -0.694 0.000 0.954 44 K HN 0.381 nan 8.250 nan 0.000 0.474 45 T N 0.370 114.865 114.554 -0.097 0.000 2.922 45 T HA 0.411 4.762 4.350 0.001 0.000 0.285 45 T C 0.916 175.582 174.700 -0.057 0.000 1.005 45 T CA -0.103 61.969 62.100 -0.046 0.000 1.061 45 T CB 1.466 70.330 68.868 -0.007 0.000 1.007 45 T HN 0.823 nan 8.240 nan 0.000 0.502 46 G N 0.728 109.501 108.800 -0.046 0.000 2.179 46 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 46 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 46 G C -0.102 174.755 174.900 -0.073 0.000 1.010 46 G CA 0.352 45.423 45.100 -0.049 0.000 0.736 46 G HN 1.115 nan 8.290 nan 0.000 0.513 47 E N 0.808 120.958 120.200 -0.083 0.000 2.398 47 E HA 0.292 4.643 4.350 0.001 0.000 0.263 47 E C 0.681 177.219 176.600 -0.103 0.000 1.046 47 E CA -0.564 55.777 56.400 -0.099 0.000 0.908 47 E CB 0.280 29.921 29.700 -0.098 0.000 0.963 47 E HN 0.270 nan 8.360 nan 0.000 0.431 48 N N 3.665 122.272 118.700 -0.155 0.000 2.468 48 N HA -0.016 4.725 4.740 0.001 0.000 0.265 48 N C -0.508 174.988 175.510 -0.023 0.000 1.199 48 N CA 0.247 53.189 53.050 -0.181 0.000 0.928 48 N CB 0.387 38.557 38.487 -0.528 0.000 1.059 48 N HN 0.507 nan 8.380 nan 0.000 0.467 49 E N 0.444 120.653 120.200 0.014 0.000 2.442 49 E HA -0.022 4.329 4.350 0.001 0.000 0.262 49 E C 0.210 176.895 176.600 0.142 0.000 1.004 49 E CA 0.115 56.538 56.400 0.038 0.000 0.928 49 E CB 0.418 30.116 29.700 -0.003 0.000 0.937 49 E HN 0.601 nan 8.360 nan 0.000 0.446 50 c N 2.353 121.035 118.600 0.137 0.000 4.432 50 c HA -0.137 4.434 4.570 0.001 0.000 0.294 50 c C 0.711 175.163 174.090 0.604 0.000 1.398 50 c CA 0.419 56.941 56.329 0.322 0.000 1.988 50 c CB -3.193 39.431 42.510 0.190 0.000 1.251 50 c HN 0.694 nan 8.230 nan 0.000 0.791 51 T N 1.016 115.823 114.554 0.422 0.000 2.908 51 T HA 0.371 4.721 4.350 0.001 0.000 0.301 51 T C -0.353 174.634 174.700 0.478 0.000 1.019 51 T CA 1.075 63.403 62.100 0.381 0.000 1.152 51 T CB 0.310 69.267 68.868 0.147 0.000 0.966 51 T HN 0.775 nan 8.240 nan 0.000 0.540 52 Y N 0.876 121.355 120.300 0.299 0.000 2.625 52 Y HA 0.732 5.284 4.550 0.002 0.000 0.338 52 Y C -1.061 174.936 175.900 0.162 0.000 1.123 52 Y CA -1.639 56.529 58.100 0.113 0.000 1.046 52 Y CB 1.001 39.162 38.460 -0.499 0.000 1.299 52 Y HN 0.493 nan 8.280 nan 0.000 0.464 53 V N -0.167 119.768 119.914 0.036 0.000 2.962 53 V HA 0.758 4.879 4.120 0.001 0.000 0.313 53 V C -1.346 174.628 176.094 -0.199 0.000 1.099 53 V CA -1.238 60.894 62.300 -0.281 0.000 0.971 53 V CB 2.035 33.508 31.823 -0.583 0.000 1.028 53 V HN 1.016 nan 8.190 nan 0.000 0.430 54 K N 1.899 122.089 120.400 -0.350 0.000 2.652 54 K HA 0.611 4.932 4.320 0.001 0.000 0.249 54 K C -0.211 176.255 176.600 -0.223 0.000 0.986 54 K CA -0.094 56.094 56.287 -0.165 0.000 0.867 54 K CB 1.675 34.160 32.500 -0.025 0.000 1.201 54 K HN 1.310 nan 8.250 nan 0.000 0.450 55 G N 1.893 110.678 108.800 -0.024 0.000 2.420 55 G HA2 0.500 4.461 3.960 0.001 0.000 0.284 55 G HA3 0.500 4.461 3.960 0.001 0.000 0.284 55 G C -0.373 174.428 174.900 -0.164 0.000 1.177 55 G CA -0.204 44.960 45.100 0.106 0.000 0.841 55 G HN 0.583 nan 8.290 nan 0.000 0.527 56 T N -1.487 112.769 114.554 -0.496 0.000 2.864 56 T HA 0.494 4.844 4.350 0.001 0.000 0.299 56 T C -0.426 173.841 174.700 -0.722 0.000 1.166 56 T CA -0.369 61.401 62.100 -0.550 0.000 1.007 56 T CB 1.929 70.685 68.868 -0.188 0.000 1.219 56 T HN 0.608 nan 8.240 nan 0.000 0.506 57 D N 0.144 120.276 120.400 -0.446 0.000 2.812 57 D HA -0.156 4.485 4.640 0.001 0.000 0.237 57 D C -1.101 175.093 176.300 -0.176 0.000 1.162 57 D CA 0.326 54.207 54.000 -0.198 0.000 0.740 57 D CB -1.613 39.123 40.800 -0.107 0.000 1.000 57 D HN 0.514 nan 8.370 nan 0.000 0.416 58 F N 1.350 121.381 119.950 0.136 0.000 2.504 58 F HA 0.254 4.782 4.527 0.001 0.000 0.369 58 F C 1.392 177.362 175.800 0.283 0.000 1.082 58 F CA -0.033 58.112 58.000 0.242 0.000 1.216 58 F CB 0.710 39.784 39.000 0.123 0.000 1.108 58 F HN -0.208 nan 8.300 nan 0.000 0.554 59 K N 4.328 125.010 120.400 0.470 0.000 2.389 59 K HA 0.172 4.493 4.320 0.001 0.000 0.261 59 K C 0.669 177.367 176.600 0.163 0.000 1.014 59 K CA -0.346 56.080 56.287 0.233 0.000 0.920 59 K CB 1.266 33.809 32.500 0.072 0.000 1.149 59 K HN 0.575 nan 8.250 nan 0.000 0.444 60 E N 1.589 121.933 120.200 0.240 0.000 2.153 60 E HA -0.189 4.162 4.350 0.001 0.000 0.194 60 E C 1.312 177.851 176.600 -0.103 0.000 0.988 60 E CA 1.062 57.545 56.400 0.137 0.000 0.811 60 E CB 0.198 30.026 29.700 0.212 0.000 0.746 60 E HN 0.572 nan 8.360 nan 0.000 0.466 61 N N 0.897 119.560 118.700 -0.062 0.000 2.223 61 N HA -0.129 4.612 4.740 0.001 0.000 0.185 61 N C 1.592 177.006 175.510 -0.161 0.000 1.016 61 N CA 2.040 55.037 53.050 -0.089 0.000 0.863 61 N CB -0.630 37.830 38.487 -0.045 0.000 0.983 61 N HN 0.174 nan 8.380 nan 0.000 0.429 62 T N -3.704 110.724 114.554 -0.210 0.000 3.054 62 T HA 0.268 4.619 4.350 0.001 0.000 0.255 62 T C 0.207 174.652 174.700 -0.426 0.000 1.035 62 T CA -0.496 61.458 62.100 -0.244 0.000 0.941 62 T CB -0.051 68.723 68.868 -0.157 0.000 1.026 62 T HN 0.174 nan 8.240 nan 0.000 0.533 63 K N 2.421 122.355 120.400 -0.777 0.000 3.278 63 K HA -0.154 4.167 4.320 0.001 0.000 0.270 63 K C -0.225 175.868 176.600 -0.845 0.000 0.955 63 K CA 0.843 56.195 56.287 -1.558 0.000 0.723 63 K CB -2.276 29.439 32.500 -1.308 0.000 1.382 63 K HN 0.804 nan 8.250 nan 0.000 0.461 64 T N -2.706 111.574 114.554 -0.456 0.000 2.916 64 T HA 0.841 5.192 4.350 0.001 0.000 0.292 64 T C -0.571 174.258 174.700 0.216 0.000 1.055 64 T CA -0.450 61.623 62.100 -0.046 0.000 1.009 64 T CB 2.607 71.430 68.868 -0.076 0.000 1.118 64 T HN 0.371 nan 8.240 nan 0.000 0.497 65 A N 1.188 124.109 122.820 0.168 0.000 2.539 65 A HA 0.754 5.075 4.320 0.001 0.000 0.296 65 A C 0.013 177.607 177.584 0.017 0.000 1.073 65 A CA -0.960 51.128 52.037 0.084 0.000 0.700 65 A CB 1.251 20.329 19.000 0.130 0.000 1.296 65 A HN 0.899 nan 8.150 nan 0.000 0.405 66 T N 1.584 116.110 114.554 -0.046 0.000 2.916 66 T HA 0.387 4.738 4.350 0.001 0.000 0.303 66 T C -1.164 173.626 174.700 0.150 0.000 1.025 66 T CA 1.132 63.242 62.100 0.017 0.000 1.142 66 T CB -0.172 68.674 68.868 -0.037 0.000 0.947 66 T HN 0.376 nan 8.240 nan 0.000 0.544 67 Y N 1.636 121.936 120.300 -0.001 0.000 2.346 67 Y HA 0.367 4.918 4.550 0.002 0.000 0.332 67 Y C 0.144 176.113 175.900 0.115 0.000 0.985 67 Y CA -0.900 57.236 58.100 0.060 0.000 1.112 67 Y CB 1.676 40.185 38.460 0.082 0.000 1.170 67 Y HN 0.589 nan 8.280 nan 0.000 0.447 68 T N 6.270 120.833 114.554 0.015 0.000 2.823 68 T HA 0.609 4.959 4.350 0.001 0.000 0.279 68 T C -1.464 173.159 174.700 -0.129 0.000 0.998 68 T CA -0.465 61.592 62.100 -0.072 0.000 0.994 68 T CB 0.609 69.459 68.868 -0.030 0.000 0.960 68 T HN 0.464 nan 8.240 nan 0.000 0.448 69 Y N -0.150 119.971 120.300 -0.298 0.000 2.609 69 Y HA 0.878 5.429 4.550 0.001 0.000 0.336 69 Y C -0.074 175.437 175.900 -0.648 0.000 1.129 69 Y CA -1.111 56.587 58.100 -0.669 0.000 1.040 69 Y CB 1.166 39.415 38.460 -0.352 0.000 1.310 69 Y HN 0.965 nan 8.280 nan 0.000 0.460 70 G N 0.437 108.799 108.800 -0.731 0.000 2.356 70 G HA2 0.459 4.420 3.960 0.001 0.000 0.281 70 G HA3 0.459 4.420 3.960 0.001 0.000 0.281 70 G C -2.121 172.811 174.900 0.054 0.000 1.246 70 G CA -0.213 44.713 45.100 -0.291 0.000 0.889 70 G HN 1.477 nan 8.290 nan 0.000 0.486 71 Y N -1.997 118.451 120.300 0.246 0.000 2.818 71 Y HA 0.788 5.339 4.550 0.001 0.000 0.341 71 Y C -0.613 175.425 175.900 0.231 0.000 1.283 71 Y CA -1.283 56.982 58.100 0.276 0.000 1.075 71 Y CB 1.145 39.702 38.460 0.161 0.000 1.370 71 Y HN 0.616 nan 8.280 nan 0.000 0.448 72 K N 2.096 122.746 120.400 0.418 0.000 2.258 72 K HA 0.247 4.568 4.320 0.001 0.000 0.284 72 K C -0.769 176.000 176.600 0.282 0.000 1.051 72 K CA -0.484 55.946 56.287 0.239 0.000 0.923 72 K CB 0.461 33.053 32.500 0.153 0.000 1.046 72 K HN 0.779 nan 8.250 nan 0.000 0.474 73 D N 3.592 124.086 120.400 0.156 0.000 2.433 73 D HA 0.086 4.727 4.640 0.001 0.000 0.255 73 D C 0.919 177.281 176.300 0.103 0.000 1.226 73 D CA -0.191 53.901 54.000 0.154 0.000 1.015 73 D CB 0.631 41.473 40.800 0.070 0.000 1.091 73 D HN 0.427 nan 8.370 nan 0.000 0.527 74 A N -0.058 122.813 122.820 0.085 0.000 1.978 74 A HA -0.150 4.171 4.320 0.001 0.000 0.220 74 A C 2.040 179.644 177.584 0.034 0.000 1.170 74 A CA 2.323 54.392 52.037 0.054 0.000 0.636 74 A CB -1.139 17.888 19.000 0.045 0.000 0.810 74 A HN 0.652 nan 8.150 nan 0.000 0.448 75 S N -2.229 113.489 115.700 0.030 0.000 2.562 75 S HA 0.365 4.836 4.470 0.001 0.000 0.221 75 S C 1.367 175.974 174.600 0.012 0.000 0.975 75 S CA 1.098 59.308 58.200 0.017 0.000 0.918 75 S CB -0.159 63.048 63.200 0.013 0.000 0.772 75 S HN 1.929 nan 8.310 nan 0.000 0.531 76 G N 0.451 109.263 108.800 0.020 0.000 2.163 76 G HA2 -0.184 3.777 3.960 0.001 0.000 0.213 76 G HA3 -0.184 3.777 3.960 0.001 0.000 0.213 76 G C -0.155 174.753 174.900 0.013 0.000 0.991 76 G CA -0.150 44.957 45.100 0.011 0.000 0.653 76 G HN 0.537 nan 8.290 nan 0.000 0.518 77 K N 0.111 120.522 120.400 0.017 0.000 2.123 77 K HA 0.641 4.962 4.320 0.001 0.000 0.259 77 K C 0.616 177.228 176.600 0.021 0.000 0.960 77 K CA -0.799 55.495 56.287 0.011 0.000 0.872 77 K CB 1.377 33.876 32.500 -0.002 0.000 1.079 77 K HN 0.142 nan 8.250 nan 0.000 0.440 78 L N 2.732 123.970 121.223 0.025 0.000 2.410 78 L HA 0.071 4.412 4.340 0.001 0.000 0.273 78 L C 1.107 177.973 176.870 -0.007 0.000 1.152 78 L CA -0.196 54.674 54.840 0.050 0.000 0.855 78 L CB 0.495 42.579 42.059 0.041 0.000 1.129 78 L HN 0.791 nan 8.230 nan 0.000 0.463 79 T N 0.912 115.406 114.554 -0.100 0.000 2.788 79 T HA 0.301 4.652 4.350 0.001 0.000 0.287 79 T C -0.288 174.369 174.700 -0.073 0.000 1.007 79 T CA -0.714 61.272 62.100 -0.190 0.000 1.005 79 T CB 1.582 70.152 68.868 -0.496 0.000 1.012 79 T HN 0.625 nan 8.240 nan 0.000 0.530 80 K N 0.564 120.892 120.400 -0.121 0.000 2.581 80 K HA 0.461 4.781 4.320 0.001 0.000 0.249 80 K C -1.652 174.810 176.600 -0.230 0.000 0.966 80 K CA -0.547 55.672 56.287 -0.114 0.000 0.811 80 K CB 1.919 34.392 32.500 -0.046 0.000 1.223 80 K HN 0.843 nan 8.250 nan 0.000 0.438 81 T N 2.020 116.313 114.554 -0.435 0.000 2.886 81 T HA 0.397 4.748 4.350 0.001 0.000 0.292 81 T C -1.100 173.228 174.700 -0.621 0.000 1.012 81 T CA -0.551 61.238 62.100 -0.519 0.000 0.982 81 T CB 1.855 70.336 68.868 -0.645 0.000 1.018 81 T HN 0.452 nan 8.240 nan 0.000 0.451 82 T N 1.979 116.353 114.554 -0.301 0.000 2.824 82 T HA 0.772 5.122 4.350 0.001 0.000 0.282 82 T C 0.346 175.040 174.700 -0.011 0.000 0.993 82 T CA -0.533 61.481 62.100 -0.144 0.000 0.967 82 T CB 1.720 70.543 68.868 -0.075 0.000 0.960 82 T HN 0.839 nan 8.240 nan 0.000 0.441 83 G N 1.508 110.382 108.800 0.123 0.000 3.039 83 G HA2 0.691 4.652 3.960 0.001 0.000 0.202 83 G HA3 0.691 4.652 3.960 0.001 0.000 0.202 83 G C -1.183 173.802 174.900 0.142 0.000 1.151 83 G CA -0.507 44.687 45.100 0.156 0.000 0.836 83 G HN 0.653 nan 8.290 nan 0.000 0.598 84 T N 0.241 114.860 114.554 0.107 0.000 2.886 84 T HA 0.690 5.041 4.350 0.001 0.000 0.292 84 T C -0.498 174.163 174.700 -0.066 0.000 1.012 84 T CA 0.066 62.186 62.100 0.033 0.000 0.982 84 T CB 1.665 70.533 68.868 0.000 0.000 1.018 84 T HN 1.006 nan 8.240 nan 0.000 0.451 85 A N 2.275 124.977 122.820 -0.196 0.000 2.304 85 A HA 0.762 5.082 4.320 0.001 0.000 0.323 85 A C -0.057 177.417 177.584 -0.185 0.000 1.195 85 A CA -0.618 51.179 52.037 -0.399 0.000 0.826 85 A CB 0.655 19.017 19.000 -1.064 0.000 1.184 85 A HN 0.706 nan 8.150 nan 0.000 0.496 86 T N 1.999 116.461 114.554 -0.154 0.000 2.812 86 T HA 0.595 4.946 4.350 0.001 0.000 0.282 86 T C 0.081 174.731 174.700 -0.083 0.000 0.990 86 T CA -0.012 62.026 62.100 -0.103 0.000 0.960 86 T CB 1.459 70.269 68.868 -0.097 0.000 0.948 86 T HN 1.063 nan 8.240 nan 0.000 0.438 87 A N 3.553 126.341 122.820 -0.054 0.000 2.366 87 A HA 0.533 4.854 4.320 0.001 0.000 0.272 87 A C 0.226 177.772 177.584 -0.063 0.000 1.135 87 A CA -0.394 51.633 52.037 -0.017 0.000 0.804 87 A CB 0.193 19.238 19.000 0.075 0.000 1.064 87 A HN 0.794 nan 8.150 nan 0.000 0.499 88 K N 2.926 123.300 120.400 -0.044 0.000 2.753 88 K HA 0.460 4.781 4.320 0.001 0.000 0.185 88 K C 0.798 177.381 176.600 -0.027 0.000 1.071 88 K CA 0.185 56.445 56.287 -0.045 0.000 0.999 88 K CB 0.915 33.389 32.500 -0.044 0.000 1.244 88 K HN 1.367 nan 8.250 nan 0.000 0.594 89 G N 1.577 110.365 108.800 -0.021 0.000 2.595 89 G HA2 -0.428 3.533 3.960 0.001 0.000 0.297 89 G HA3 -0.428 3.533 3.960 0.001 0.000 0.297 89 G C 0.958 175.858 174.900 -0.000 0.000 1.181 89 G CA 0.672 45.767 45.100 -0.009 0.000 0.963 89 G HN 0.516 nan 8.290 nan 0.000 0.541 90 S N 0.727 116.424 115.700 -0.004 0.000 2.527 90 S HA 0.314 4.785 4.470 0.001 0.000 0.222 90 S C 0.268 174.862 174.600 -0.010 0.000 0.985 90 S CA 1.295 59.492 58.200 -0.004 0.000 0.921 90 S CB 0.231 63.433 63.200 0.003 0.000 0.772 90 S HN 0.561 nan 8.310 nan 0.000 0.529 91 D N 1.421 121.812 120.400 -0.014 0.000 2.168 91 D HA 0.500 5.140 4.640 0.001 0.000 0.246 91 D C -0.594 175.681 176.300 -0.043 0.000 1.050 91 D CA -0.400 53.587 54.000 -0.022 0.000 0.857 91 D CB 1.374 42.164 40.800 -0.017 0.000 1.169 91 D HN 0.237 nan 8.370 nan 0.000 0.453 92 I N 1.737 122.266 120.570 -0.068 0.000 2.321 92 I HA 0.231 4.402 4.170 0.001 0.000 0.291 92 I C -0.410 175.635 176.117 -0.120 0.000 0.998 92 I CA -0.773 60.453 61.300 -0.122 0.000 1.227 92 I CB 1.337 39.224 38.000 -0.188 0.000 1.368 92 I HN -0.098 nan 8.210 nan 0.000 0.466 93 V N 7.444 127.281 119.914 -0.129 0.000 2.448 93 V HA 0.419 4.540 4.120 0.001 0.000 0.295 93 V C -0.191 175.815 176.094 -0.147 0.000 1.025 93 V CA -0.645 61.592 62.300 -0.105 0.000 0.859 93 V CB 2.008 33.789 31.823 -0.070 0.000 0.988 93 V HN 0.403 nan 8.190 nan 0.000 0.431 94 V N 4.641 124.472 119.914 -0.138 0.000 2.409 94 V HA 0.790 4.911 4.120 0.001 0.000 0.290 94 V C 0.894 176.945 176.094 -0.073 0.000 1.017 94 V CA 0.461 62.680 62.300 -0.136 0.000 0.841 94 V CB 0.602 32.294 31.823 -0.217 0.000 1.003 94 V HN 1.227 nan 8.190 nan 0.000 0.426 95 G N 5.186 113.969 108.800 -0.027 0.000 2.622 95 G HA2 -0.336 3.625 3.960 0.001 0.000 0.307 95 G HA3 -0.336 3.625 3.960 0.001 0.000 0.307 95 G C 1.107 176.007 174.900 0.001 0.000 1.226 95 G CA 0.917 46.019 45.100 0.003 0.000 0.997 95 G HN 1.547 nan 8.290 nan 0.000 0.551 96 S N 0.453 116.162 115.700 0.016 0.000 2.593 96 S HA 0.318 4.789 4.470 0.001 0.000 0.217 96 S C 0.163 174.788 174.600 0.041 0.000 0.966 96 S CA 1.033 59.248 58.200 0.025 0.000 0.914 96 S CB 0.280 63.500 63.200 0.034 0.000 0.776 96 S HN 0.545 nan 8.310 nan 0.000 0.523 97 D N 2.129 122.551 120.400 0.037 0.000 2.217 97 D HA 0.436 5.077 4.640 0.001 0.000 0.243 97 D C -0.806 175.531 176.300 0.063 0.000 1.054 97 D CA 0.111 54.172 54.000 0.102 0.000 0.838 97 D CB 1.925 42.765 40.800 0.067 0.000 1.162 97 D HN 0.078 nan 8.370 nan 0.000 0.472 98 T N 1.219 115.848 114.554 0.126 0.000 2.807 98 T HA 0.484 4.835 4.350 0.001 0.000 0.279 98 T C -0.245 174.560 174.700 0.176 0.000 0.993 98 T CA -0.564 61.584 62.100 0.080 0.000 0.970 98 T CB 1.369 70.261 68.868 0.041 0.000 0.950 98 T HN 0.075 nan 8.240 nan 0.000 0.441 99 S N 1.690 117.443 115.700 0.088 0.000 2.500 99 S HA 0.644 5.115 4.470 0.001 0.000 0.301 99 S C -0.305 174.322 174.600 0.044 0.000 1.092 99 S CA -0.758 57.507 58.200 0.108 0.000 1.030 99 S CB 1.706 64.924 63.200 0.030 0.000 1.031 99 S HN 0.661 nan 8.310 nan 0.000 0.483 100 T N 2.340 116.932 114.554 0.065 0.000 2.771 100 T HA 0.377 4.728 4.350 0.001 0.000 0.281 100 T C -0.103 174.623 174.700 0.044 0.000 0.982 100 T CA -0.439 61.685 62.100 0.039 0.000 0.978 100 T CB 0.920 69.813 68.868 0.042 0.000 0.930 100 T HN 0.363 nan 8.240 nan 0.000 0.447 101 V N 5.656 125.579 119.914 0.015 0.000 2.470 101 V HA 0.091 4.212 4.120 0.001 0.000 0.276 101 V C 1.041 177.162 176.094 0.045 0.000 1.040 101 V CA -0.171 62.137 62.300 0.014 0.000 1.008 101 V CB 0.336 32.135 31.823 -0.040 0.000 0.990 101 V HN 0.809 nan 8.190 nan 0.000 0.477 102 I N 4.246 124.872 120.570 0.094 0.000 2.731 102 I HA 0.135 4.306 4.170 0.001 0.000 0.260 102 I C 0.303 176.532 176.117 0.186 0.000 1.138 102 I CA 1.248 62.627 61.300 0.131 0.000 1.461 102 I CB -0.326 37.772 38.000 0.163 0.000 1.128 102 I HN 0.678 nan 8.210 nan 0.000 0.438 103 Y N -0.107 120.235 120.300 0.069 0.000 2.482 103 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 103 Y C -0.704 175.225 175.900 0.050 0.000 1.091 103 Y CA -0.798 57.340 58.100 0.063 0.000 1.027 103 Y CB 1.699 40.211 38.460 0.086 0.000 1.306 103 Y HN -0.157 nan 8.280 nan 0.000 0.446 104 T N 3.679 117.657 114.554 -0.960 0.000 2.916 104 T HA 0.287 4.638 4.350 0.001 0.000 0.305 104 T C -0.570 173.622 174.700 -0.846 0.000 1.119 104 T CA -0.258 61.439 62.100 -0.673 0.000 1.008 104 T CB 0.996 69.672 68.868 -0.320 0.000 1.129 104 T HN 0.762 nan 8.240 nan 0.000 0.480 105 D N 1.311 121.519 120.400 -0.321 0.000 2.398 105 D HA 0.214 4.855 4.640 0.001 0.000 0.210 105 D C 1.464 177.716 176.300 -0.080 0.000 1.094 105 D CA 0.649 54.584 54.000 -0.108 0.000 0.839 105 D CB -0.325 40.557 40.800 0.138 0.000 0.963 105 D HN 1.069 nan 8.370 nan 0.000 0.506 106 G N 0.873 109.612 108.800 -0.102 0.000 2.187 106 G HA2 -0.374 3.587 3.960 0.001 0.000 0.261 106 G HA3 -0.374 3.587 3.960 0.001 0.000 0.261 106 G C 0.875 175.739 174.900 -0.062 0.000 1.000 106 G CA 1.011 46.046 45.100 -0.108 0.000 0.718 106 G HN 0.499 nan 8.290 nan 0.000 0.519 107 K N -2.570 117.835 120.400 0.008 0.000 2.770 107 K HA 0.130 4.450 4.320 0.001 0.000 0.195 107 K C 2.131 178.693 176.600 -0.063 0.000 1.515 107 K CA 0.956 57.209 56.287 -0.057 0.000 1.199 107 K CB 0.364 32.842 32.500 -0.037 0.000 1.681 107 K HN 0.449 nan 8.250 nan 0.000 0.586 108 T N -2.119 112.498 114.554 0.104 0.000 2.966 108 T HA 0.225 4.576 4.350 0.001 0.000 0.254 108 T C 0.514 175.365 174.700 0.251 0.000 0.961 108 T CA 0.234 62.426 62.100 0.154 0.000 0.915 108 T CB -0.080 68.908 68.868 0.200 0.000 1.186 108 T HN 0.353 nan 8.240 nan 0.000 0.505 109 c N 0.355 119.160 118.600 0.342 0.000 3.253 109 c HA 0.798 5.369 4.570 0.001 0.000 0.342 109 c C -2.277 171.977 174.090 0.273 0.000 1.306 109 c CA -1.181 55.327 56.329 0.297 0.000 1.207 109 c CB 1.356 43.871 42.510 0.010 0.000 1.479 109 c HN 0.470 nan 8.230 nan 0.000 0.469 110 D N 0.251 120.791 120.400 0.233 0.000 2.596 110 D HA 0.614 5.255 4.640 0.001 0.000 0.234 110 D C -1.374 175.085 176.300 0.265 0.000 1.181 110 D CA -0.238 53.869 54.000 0.178 0.000 0.856 110 D CB 2.447 43.240 40.800 -0.012 0.000 1.498 110 D HN 0.563 nan 8.370 nan 0.000 0.446 111 V N 1.079 121.163 119.914 0.283 0.000 2.487 111 V HA 0.493 4.614 4.120 0.001 0.000 0.298 111 V C 0.151 176.399 176.094 0.256 0.000 1.028 111 V CA -0.699 61.791 62.300 0.316 0.000 0.860 111 V CB 1.599 33.630 31.823 0.348 0.000 0.991 111 V HN 0.519 nan 8.190 nan 0.000 0.427 112 V N 2.265 122.355 119.914 0.294 0.000 3.102 112 V HA 0.734 4.855 4.120 0.001 0.000 0.312 112 V C -0.829 175.417 176.094 0.254 0.000 1.135 112 V CA -1.002 61.429 62.300 0.218 0.000 1.022 112 V CB 2.441 34.353 31.823 0.147 0.000 1.056 112 V HN 0.747 nan 8.190 nan 0.000 0.436 113 K N 1.573 122.091 120.400 0.196 0.000 2.244 113 K HA 0.562 4.883 4.320 0.001 0.000 0.260 113 K C -1.615 175.122 176.600 0.228 0.000 0.951 113 K CA -0.594 55.811 56.287 0.196 0.000 0.826 113 K CB 1.509 34.081 32.500 0.120 0.000 1.108 113 K HN 1.041 nan 8.250 nan 0.000 0.433 114 H N -0.130 119.032 119.070 0.153 0.000 2.823 114 H HA 0.280 4.837 4.556 0.002 0.000 0.332 114 H C 0.410 175.816 175.328 0.130 0.000 0.980 114 H CA 0.348 56.476 56.048 0.133 0.000 1.286 114 H CB 1.410 31.273 29.762 0.169 0.000 1.541 114 H HN 0.828 nan 8.280 nan 0.000 0.521 115 G N 2.999 111.575 108.800 -0.374 0.000 2.305 115 G HA2 -0.070 3.891 3.960 0.001 0.000 0.287 115 G HA3 -0.070 3.891 3.960 0.001 0.000 0.287 115 G C 1.178 175.957 174.900 -0.201 0.000 1.036 115 G CA 1.122 46.024 45.100 -0.330 0.000 0.887 115 G HN 1.909 nan 8.290 nan 0.000 0.505 116 G N -1.780 106.923 108.800 -0.162 0.000 2.253 116 G HA2 -0.294 3.667 3.960 0.001 0.000 0.251 116 G HA3 -0.294 3.667 3.960 0.001 0.000 0.251 116 G C 0.368 175.132 174.900 -0.227 0.000 0.998 116 G CA 0.817 45.792 45.100 -0.208 0.000 0.621 116 G HN 1.198 nan 8.290 nan 0.000 0.524 117 H N 0.932 120.026 119.070 0.040 0.000 2.505 117 H HA 0.550 5.107 4.556 0.001 0.000 0.351 117 H C -0.079 175.333 175.328 0.139 0.000 1.151 117 H CA 0.757 56.859 56.048 0.089 0.000 1.339 117 H CB 1.208 31.041 29.762 0.119 0.000 1.483 117 H HN 0.141 nan 8.280 nan 0.000 0.558 118 T N 3.257 117.987 114.554 0.293 0.000 2.794 118 T HA 0.333 4.684 4.350 0.001 0.000 0.280 118 T C 0.123 175.096 174.700 0.455 0.000 0.987 118 T CA -0.778 61.496 62.100 0.291 0.000 0.993 118 T CB 1.102 70.046 68.868 0.127 0.000 0.939 118 T HN 0.484 nan 8.240 nan 0.000 0.449 119 E N 1.645 122.120 120.200 0.458 0.000 2.266 119 E HA 0.516 4.867 4.350 0.001 0.000 0.268 119 E C -1.345 175.394 176.600 0.233 0.000 0.879 119 E CA -1.003 55.588 56.400 0.318 0.000 0.762 119 E CB 2.396 32.306 29.700 0.350 0.000 1.199 119 E HN 0.264 nan 8.360 nan 0.000 0.422 120 L N 3.087 124.170 121.223 -0.234 0.000 2.298 120 L HA 0.495 4.836 4.340 0.001 0.000 0.284 120 L C -1.904 174.800 176.870 -0.278 0.000 1.013 120 L CA -0.307 54.347 54.840 -0.311 0.000 0.824 120 L CB 0.360 41.911 42.059 -0.848 0.000 1.221 120 L HN 0.480 nan 8.230 nan 0.000 0.418 121 W N 4.744 126.001 121.300 -0.071 0.000 2.520 121 W HA 0.726 5.387 4.660 0.001 0.000 0.323 121 W C -0.770 175.777 176.519 0.047 0.000 1.062 121 W CA -0.586 56.778 57.345 0.031 0.000 1.215 121 W CB 1.943 31.446 29.460 0.073 0.000 1.340 121 W HN 0.234 nan 8.180 nan 0.000 0.516 122 V N 3.061 123.128 119.914 0.256 0.000 2.656 122 V HA 0.208 4.329 4.120 0.001 0.000 0.307 122 V C 0.203 176.335 176.094 0.063 0.000 1.051 122 V CA -1.198 61.138 62.300 0.060 0.000 0.893 122 V CB 1.397 33.091 31.823 -0.216 0.000 0.999 122 V HN 0.510 nan 8.190 nan 0.000 0.426 123 H N 2.575 121.485 119.070 -0.267 0.000 2.871 123 H HA 0.016 4.573 4.556 0.001 0.000 0.355 123 H C 1.412 176.623 175.328 -0.196 0.000 1.092 123 H CA 0.758 56.419 56.048 -0.644 0.000 1.420 123 H CB 1.524 30.917 29.762 -0.616 0.000 1.400 123 H HN 0.861 nan 8.280 nan 0.000 0.604 124 S N 1.919 117.133 115.700 -0.811 0.000 2.440 124 S HA -0.215 4.256 4.470 0.001 0.000 0.238 124 S C 2.034 176.572 174.600 -0.103 0.000 1.010 124 S CA 1.142 59.198 58.200 -0.239 0.000 0.972 124 S CB -0.363 62.686 63.200 -0.251 0.000 0.774 124 S HN 0.648 nan 8.310 nan 0.000 0.501 125 S N 0.722 116.401 115.700 -0.035 0.000 2.561 125 S HA 0.191 4.662 4.470 0.001 0.000 0.225 125 S C 1.048 175.709 174.600 0.101 0.000 0.977 125 S CA 0.003 58.282 58.200 0.133 0.000 0.926 125 S CB -0.087 63.273 63.200 0.267 0.000 0.769 125 S HN 0.339 nan 8.310 nan 0.000 0.533 126 K N 1.561 122.013 120.400 0.086 0.000 2.706 126 K HA 0.197 4.518 4.320 0.001 0.000 0.203 126 K C 1.125 177.765 176.600 0.068 0.000 1.102 126 K CA 0.653 57.006 56.287 0.110 0.000 1.058 126 K CB 0.159 32.783 32.500 0.206 0.000 0.779 126 K HN 0.584 nan 8.250 nan 0.000 0.483 127 T N -2.193 112.324 114.554 -0.063 0.000 2.897 127 T HA -0.067 4.283 4.350 0.001 0.000 0.271 127 T C 1.543 176.169 174.700 -0.123 0.000 1.084 127 T CA 1.307 63.249 62.100 -0.263 0.000 1.123 127 T CB -0.049 68.492 68.868 -0.545 0.000 0.865 127 T HN -0.074 nan 8.240 nan 0.000 0.496 128 S N 0.691 116.377 115.700 -0.023 0.000 2.597 128 S HA 0.566 5.037 4.470 0.001 0.000 0.224 128 S C 0.948 175.559 174.600 0.019 0.000 0.955 128 S CA -0.034 58.170 58.200 0.007 0.000 0.933 128 S CB -0.143 63.061 63.200 0.007 0.000 0.788 128 S HN 1.155 nan 8.310 nan 0.000 0.488 129 G N 0.059 108.893 108.800 0.058 0.000 2.541 129 G HA2 0.364 4.325 3.960 0.001 0.000 0.686 129 G HA3 0.364 4.325 3.960 0.001 0.000 0.686 129 G C 0.291 175.160 174.900 -0.052 0.000 1.286 129 G CA -0.489 44.601 45.100 -0.017 0.000 0.894 129 G HN 1.104 nan 8.290 nan 0.000 0.575 130 G N -1.577 107.088 108.800 -0.225 0.000 2.142 130 G HA2 0.202 4.162 3.960 0.001 0.000 0.225 130 G HA3 0.202 4.162 3.960 0.001 0.000 0.225 130 G C 0.376 175.240 174.900 -0.060 0.000 1.015 130 G CA 1.223 46.235 45.100 -0.147 0.000 0.716 130 G HN 2.277 nan 8.290 nan 0.000 0.508 131 Y N -0.871 119.445 120.300 0.028 0.000 2.436 131 Y HA 0.724 5.275 4.550 0.001 0.000 0.336 131 Y C 0.555 176.485 175.900 0.051 0.000 1.318 131 Y CA -1.905 56.225 58.100 0.051 0.000 1.493 131 Y CB 0.311 38.815 38.460 0.073 0.000 1.547 131 Y HN 0.063 nan 8.280 nan 0.000 0.549 132 N N 1.959 120.866 118.700 0.346 0.000 2.468 132 N HA -0.117 4.624 4.740 0.001 0.000 0.265 132 N C 0.901 176.503 175.510 0.152 0.000 1.199 132 N CA 0.337 53.510 53.050 0.205 0.000 0.928 132 N CB 0.340 38.981 38.487 0.258 0.000 1.059 132 N HN 0.972 nan 8.380 nan 0.000 0.467 133 N N 3.495 122.208 118.700 0.021 0.000 2.272 133 N HA -0.160 4.581 4.740 0.001 0.000 0.185 133 N C 1.233 176.716 175.510 -0.045 0.000 1.014 133 N CA 0.959 54.001 53.050 -0.015 0.000 0.870 133 N CB -0.698 37.766 38.487 -0.039 0.000 0.975 133 N HN 0.457 nan 8.380 nan 0.000 0.433 134 c N 0.534 119.028 118.600 -0.176 0.000 2.411 134 c HA -0.068 4.503 4.570 0.001 0.000 0.279 134 c C 3.082 176.912 174.090 -0.434 0.000 1.288 134 c CA 0.373 56.428 56.329 -0.457 0.000 1.764 134 c CB -1.590 40.289 42.510 -1.052 0.000 1.974 134 c HN 0.638 nan 8.230 nan 0.000 0.498 135 c N 0.314 118.810 118.600 -0.173 0.000 2.429 135 c HA -0.114 4.457 4.570 0.001 0.000 0.277 135 c C 2.370 176.572 174.090 0.186 0.000 1.262 135 c CA 1.203 57.590 56.329 0.097 0.000 1.733 135 c CB -1.222 41.421 42.510 0.223 0.000 2.010 135 c HN 0.583 nan 8.230 nan 0.000 0.483 136 D N 0.648 121.185 120.400 0.229 0.000 2.117 136 D HA -0.087 4.554 4.640 0.001 0.000 0.198 136 D C 2.315 178.717 176.300 0.169 0.000 0.982 136 D CA 0.989 55.131 54.000 0.238 0.000 0.828 136 D CB -0.356 40.553 40.800 0.180 0.000 0.967 136 D HN 0.416 nan 8.370 nan 0.000 0.464 137 K N 0.723 121.164 120.400 0.067 0.000 2.009 137 K HA -0.098 4.223 4.320 0.001 0.000 0.210 137 K C 1.951 178.580 176.600 0.049 0.000 1.049 137 K CA 0.866 57.170 56.287 0.030 0.000 0.929 137 K CB -0.113 32.369 32.500 -0.029 0.000 0.714 137 K HN 0.079 nan 8.250 nan 0.000 0.440 138 K N 0.137 120.566 120.400 0.049 0.000 2.155 138 K HA -0.063 4.257 4.320 0.001 0.000 0.203 138 K C 2.057 178.751 176.600 0.157 0.000 1.052 138 K CA 0.521 56.862 56.287 0.090 0.000 0.948 138 K CB -0.428 32.138 32.500 0.110 0.000 0.728 138 K HN 0.082 nan 8.250 nan 0.000 0.448 139 F N 2.518 122.510 119.950 0.070 0.000 2.102 139 F HA -0.216 4.313 4.527 0.002 0.000 0.298 139 F C 2.092 177.929 175.800 0.063 0.000 1.105 139 F CA 1.649 59.697 58.000 0.081 0.000 1.239 139 F CB -0.592 38.462 39.000 0.088 0.000 0.991 139 F HN -0.049 nan 8.300 nan 0.000 0.474 140 T N 0.085 114.638 114.554 -0.002 0.000 2.746 140 T HA -0.195 4.156 4.350 0.001 0.000 0.267 140 T C 1.791 176.423 174.700 -0.113 0.000 1.039 140 T CA 1.810 63.850 62.100 -0.100 0.000 1.142 140 T CB -0.345 68.538 68.868 0.024 0.000 0.866 140 T HN 0.376 nan 8.240 nan 0.000 0.444 141 E N 0.431 120.604 120.200 -0.046 0.000 2.051 141 E HA -0.099 4.252 4.350 0.001 0.000 0.192 141 E C 2.458 179.026 176.600 -0.053 0.000 0.991 141 E CA 1.433 57.813 56.400 -0.033 0.000 0.799 141 E CB -0.150 29.550 29.700 0.000 0.000 0.748 141 E HN 0.396 nan 8.360 nan 0.000 0.449 142 T N 1.091 115.611 114.554 -0.058 0.000 2.812 142 T HA -0.129 4.222 4.350 0.001 0.000 0.264 142 T C 1.854 176.493 174.700 -0.102 0.000 1.042 142 T CA 1.368 63.441 62.100 -0.044 0.000 1.140 142 T CB -0.173 68.708 68.868 0.021 0.000 0.870 142 T HN 0.266 nan 8.240 nan 0.000 0.445 143 R N 1.533 121.890 120.500 -0.237 0.000 2.148 143 R HA 0.199 4.540 4.340 0.001 0.000 0.227 143 R C 1.911 178.123 176.300 -0.146 0.000 1.103 143 R CA 1.027 56.980 56.100 -0.245 0.000 0.983 143 R CB -0.953 29.057 30.300 -0.484 0.000 0.874 143 R HN 0.344 nan 8.270 nan 0.000 0.451 144 G N 1.029 109.751 108.800 -0.130 0.000 2.622 144 G HA2 -0.482 3.479 3.960 0.001 0.000 0.307 144 G HA3 -0.482 3.479 3.960 0.001 0.000 0.307 144 G C 0.785 175.643 174.900 -0.069 0.000 1.226 144 G CA 1.309 46.362 45.100 -0.078 0.000 0.997 144 G HN 0.594 nan 8.290 nan 0.000 0.551 145 S N -0.495 115.178 115.700 -0.044 0.000 2.603 145 S HA 0.321 4.792 4.470 0.001 0.000 0.220 145 S C 0.925 175.509 174.600 -0.025 0.000 0.967 145 S CA 1.363 59.545 58.200 -0.030 0.000 0.920 145 S CB 0.021 63.210 63.200 -0.019 0.000 0.773 145 S HN 0.916 nan 8.310 nan 0.000 0.529 146 T N 5.162 119.696 114.554 -0.034 0.000 2.761 146 T HA 0.364 4.715 4.350 0.001 0.000 0.296 146 T C -2.563 172.130 174.700 -0.011 0.000 0.934 146 T CA -1.044 61.049 62.100 -0.012 0.000 1.091 146 T CB 0.829 69.697 68.868 0.001 0.000 0.896 146 T HN 0.178 nan 8.240 nan 0.000 0.515 147 P HA 0.302 nan 4.420 nan 0.000 0.269 147 P C -0.889 176.444 177.300 0.056 0.000 1.215 147 P CA -0.405 62.711 63.100 0.027 0.000 0.780 147 P CB 0.430 32.150 31.700 0.032 0.000 0.898 148 A N 2.820 125.693 122.820 0.089 0.000 2.304 148 A HA 0.481 4.802 4.320 0.001 0.000 0.301 148 A C -0.218 177.442 177.584 0.127 0.000 1.132 148 A CA -0.435 51.713 52.037 0.186 0.000 0.819 148 A CB 0.222 19.428 19.000 0.344 0.000 1.094 148 A HN 0.524 nan 8.150 nan 0.000 0.492 149 N N 1.493 120.262 118.700 0.114 0.000 2.314 149 N HA 0.243 4.984 4.740 0.001 0.000 0.294 149 N C -1.163 174.363 175.510 0.027 0.000 1.029 149 N CA -0.431 52.650 53.050 0.051 0.000 0.845 149 N CB 2.042 40.542 38.487 0.021 0.000 1.321 149 N HN 0.749 nan 8.380 nan 0.000 0.481 150 E N 0.828 121.036 120.200 0.013 0.000 2.313 150 E HA 0.195 4.546 4.350 0.001 0.000 0.276 150 E C 0.286 176.874 176.600 -0.020 0.000 1.031 150 E CA -0.250 56.149 56.400 -0.003 0.000 0.857 150 E CB 1.347 31.051 29.700 0.007 0.000 1.040 150 E HN 0.288 nan 8.360 nan 0.000 0.408 151 V N 3.336 123.235 119.914 -0.025 0.000 3.359 151 V HA -0.027 4.094 4.120 0.001 0.000 0.245 151 V C -0.086 176.009 176.094 0.002 0.000 1.247 151 V CA -0.079 62.206 62.300 -0.026 0.000 1.145 151 V CB 0.124 31.909 31.823 -0.063 0.000 0.906 151 V HN 0.607 nan 8.190 nan 0.000 0.464 152 Y N 2.485 122.725 120.300 -0.101 0.000 2.539 152 Y HA 0.379 4.929 4.550 0.001 0.000 0.352 152 Y C 0.781 176.588 175.900 -0.155 0.000 1.004 152 Y CA 0.236 58.244 58.100 -0.154 0.000 1.278 152 Y CB 0.307 38.651 38.460 -0.193 0.000 1.136 152 Y HN 0.077 nan 8.280 nan 0.000 0.528 153 K N 3.027 123.112 120.400 -0.525 0.000 3.934 153 K HA 0.322 4.642 4.320 0.001 0.000 0.239 153 K C -0.442 175.837 176.600 -0.535 0.000 1.230 153 K CA -0.494 55.559 56.287 -0.391 0.000 1.588 153 K CB 0.396 32.777 32.500 -0.198 0.000 2.333 153 K HN 0.268 nan 8.250 nan 0.000 0.482 154 K N 1.541 121.709 120.400 -0.386 0.000 2.403 154 K HA 0.306 4.627 4.320 0.001 0.000 0.235 154 K C -1.315 175.075 176.600 -0.351 0.000 1.142 154 K CA -0.409 55.693 56.287 -0.308 0.000 1.114 154 K CB 0.407 32.801 32.500 -0.177 0.000 1.777 154 K HN 0.235 nan 8.250 nan 0.000 0.424 155 c N 2.082 120.337 118.600 -0.575 0.000 2.350 155 c HA 0.397 4.968 4.570 0.001 0.000 0.348 155 c C -1.531 172.376 174.090 -0.304 0.000 1.260 155 c CA -1.733 54.277 56.329 -0.532 0.000 1.966 155 c CB 0.073 41.952 42.510 -1.051 0.000 2.380 155 c HN 0.571 nan 8.230 nan 0.000 0.535 156 P HA 0.259 nan 4.420 nan 0.000 0.271 156 P C 0.364 177.703 177.300 0.066 0.000 1.238 156 P CA 0.149 63.236 63.100 -0.022 0.000 0.794 156 P CB 0.261 31.974 31.700 0.020 0.000 0.959 157 G N 0.249 109.101 108.800 0.086 0.000 2.636 157 G HA2 0.317 4.277 3.960 0.001 0.000 0.246 157 G HA3 0.317 4.277 3.960 0.001 0.000 0.246 157 G C -0.241 174.794 174.900 0.225 0.000 1.216 157 G CA -0.468 44.733 45.100 0.169 0.000 0.854 157 G HN 0.485 nan 8.290 nan 0.000 0.572 158 M N 1.615 121.351 119.600 0.227 0.000 2.238 158 M HA 0.313 4.794 4.480 0.001 0.000 0.350 158 M C -1.724 174.483 176.300 -0.155 0.000 1.321 158 M CA -1.550 53.712 55.300 -0.065 0.000 1.097 158 M CB 0.271 32.800 32.600 -0.119 0.000 1.713 158 M HN 0.255 nan 8.290 nan 0.000 0.455 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.988 63.100 -0.186 0.000 0.800 159 P CB 0.000 31.565 31.700 -0.225 0.000 0.726