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 1f3u_1_H DATA FIRST_RESID 7 DATA SEQUENCE SSQNVTEYVV RVPKNTTKKY NIMAFNAADK VNFATWNQAR LERDLSNKKI DATA SEQUENCE YQEEEMXXXX XXXXXXRKLR EEARRKKYGI VLKEFRPEDQ PWLLRVNGKS DATA SEQUENCE GRKFKGIKKG GVTENTSYYI FTQCPDGAFE AFPVHNWYNF TPLARHR 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.598 174.600 -0.004 0.000 1.055 7 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 7 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 8 S N 1.413 117.111 115.700 -0.003 0.000 2.776 8 S HA 0.762 5.232 4.470 -0.000 0.000 0.284 8 S C -1.038 173.560 174.600 -0.003 0.000 1.160 8 S CA -0.464 57.734 58.200 -0.003 0.000 1.051 8 S CB 2.096 65.295 63.200 -0.003 0.000 1.037 8 S HN 0.323 nan 8.310 nan 0.000 0.485 9 Q N 2.467 122.265 119.800 -0.004 0.000 2.418 9 Q HA 0.472 4.811 4.340 -0.000 0.000 0.282 9 Q C -1.805 174.191 176.000 -0.005 0.000 1.044 9 Q CA -0.681 55.120 55.803 -0.004 0.000 0.813 9 Q CB 1.861 30.596 28.738 -0.004 0.000 1.428 9 Q HN 0.762 nan 8.270 nan 0.000 0.402 10 N N 1.165 119.862 118.700 -0.004 0.000 2.471 10 N HA 0.737 5.477 4.740 -0.000 0.000 0.288 10 N C -1.555 173.952 175.510 -0.006 0.000 1.220 10 N CA -0.237 52.809 53.050 -0.006 0.000 0.893 10 N CB 2.068 40.553 38.487 -0.004 0.000 1.256 10 N HN 0.410 nan 8.380 nan 0.000 0.534 11 V N -0.225 119.681 119.914 -0.013 0.000 3.264 11 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 11 V C -1.047 175.024 176.094 -0.039 0.000 1.429 11 V CA -0.727 61.564 62.300 -0.015 0.000 1.053 11 V CB 2.044 33.856 31.823 -0.018 0.000 1.128 11 V HN 0.749 nan 8.190 nan 0.000 0.452 12 T N 2.141 116.668 114.554 -0.045 0.000 2.812 12 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 12 T C -0.909 173.678 174.700 -0.189 0.000 0.990 12 T CA -0.510 61.499 62.100 -0.151 0.000 0.960 12 T CB 1.292 70.080 68.868 -0.134 0.000 0.948 12 T HN 0.666 nan 8.240 nan 0.000 0.438 13 E N 2.239 122.274 120.200 -0.275 0.000 2.176 13 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 13 E C -1.301 175.148 176.600 -0.251 0.000 0.893 13 E CA -0.743 55.560 56.400 -0.162 0.000 0.761 13 E CB 1.737 31.389 29.700 -0.080 0.000 1.133 13 E HN 0.544 nan 8.360 nan 0.000 0.409 14 Y N 0.453 120.766 120.300 0.022 0.000 2.429 14 Y HA 0.271 4.821 4.550 -0.000 0.000 0.342 14 Y C 0.261 176.197 175.900 0.061 0.000 1.004 14 Y CA -1.091 57.063 58.100 0.089 0.000 1.075 14 Y CB 1.189 39.783 38.460 0.223 0.000 1.214 14 Y HN 0.218 nan 8.280 nan 0.000 0.455 15 V N 4.004 124.061 119.914 0.238 0.000 2.655 15 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 15 V C -0.109 176.089 176.094 0.172 0.000 1.044 15 V CA -0.398 61.990 62.300 0.147 0.000 1.095 15 V CB 0.777 32.664 31.823 0.107 0.000 0.952 15 V HN 0.527 nan 8.190 nan 0.000 0.485 16 V N 6.472 126.440 119.914 0.091 0.000 2.448 16 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 16 V C 0.077 176.161 176.094 -0.018 0.000 1.025 16 V CA -0.767 61.570 62.300 0.062 0.000 0.859 16 V CB 1.699 33.544 31.823 0.037 0.000 0.988 16 V HN 0.826 nan 8.190 nan 0.000 0.431 17 R N 2.941 123.402 120.500 -0.066 0.000 2.637 17 R HA 0.760 5.100 4.340 -0.000 0.000 0.291 17 R C -1.458 174.691 176.300 -0.252 0.000 0.963 17 R CA -0.766 55.262 56.100 -0.120 0.000 0.901 17 R CB 2.532 32.782 30.300 -0.084 0.000 1.160 17 R HN 0.477 nan 8.270 nan 0.000 0.457 18 V N 4.003 123.776 119.914 -0.235 0.000 2.276 18 V HA 0.217 4.337 4.120 -0.000 0.000 0.268 18 V C -2.201 173.753 176.094 -0.234 0.000 1.032 18 V CA -1.799 60.317 62.300 -0.307 0.000 0.810 18 V CB 0.996 32.692 31.823 -0.212 0.000 1.060 18 V HN 0.657 nan 8.190 nan 0.000 0.446 19 P HA 0.104 nan 4.420 nan 0.000 0.261 19 P C 0.532 177.803 177.300 -0.048 0.000 1.183 19 P CA 0.308 63.332 63.100 -0.126 0.000 0.761 19 P CB 0.526 32.184 31.700 -0.070 0.000 0.785 20 K N 2.140 122.534 120.400 -0.009 0.000 2.354 20 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 20 K C 1.184 177.808 176.600 0.040 0.000 1.038 20 K CA 0.155 56.451 56.287 0.015 0.000 1.052 20 K CB 0.105 32.609 32.500 0.006 0.000 0.861 20 K HN 0.476 nan 8.250 nan 0.000 0.535 21 N N 1.218 119.947 118.700 0.048 0.000 2.449 21 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 21 N C 0.093 175.654 175.510 0.085 0.000 1.161 21 N CA 0.346 53.431 53.050 0.057 0.000 0.863 21 N CB 0.189 38.706 38.487 0.049 0.000 0.980 21 N HN -0.130 nan 8.380 nan 0.000 0.458 22 T N 0.456 115.085 114.554 0.126 0.000 2.913 22 T HA 0.180 4.530 4.350 -0.000 0.000 0.297 22 T C 1.296 176.062 174.700 0.110 0.000 1.029 22 T CA 0.207 62.406 62.100 0.164 0.000 1.104 22 T CB 1.213 70.265 68.868 0.308 0.000 0.964 22 T HN 0.411 nan 8.240 nan 0.000 0.532 23 T N 1.121 115.725 114.554 0.083 0.000 2.987 23 T HA 0.340 4.690 4.350 -0.000 0.000 0.248 23 T C 0.635 175.352 174.700 0.028 0.000 0.997 23 T CA -0.240 61.886 62.100 0.044 0.000 1.013 23 T CB 0.018 68.901 68.868 0.024 0.000 1.077 23 T HN 0.515 nan 8.240 nan 0.000 0.483 24 K N 1.843 122.253 120.400 0.017 0.000 2.414 24 K HA 0.295 4.615 4.320 -0.000 0.000 0.272 24 K C -0.417 176.176 176.600 -0.010 0.000 0.993 24 K CA 0.258 56.502 56.287 -0.072 0.000 0.964 24 K CB 0.536 32.891 32.500 -0.242 0.000 0.925 24 K HN 0.260 nan 8.250 nan 0.000 0.487 25 K N 2.589 122.947 120.400 -0.069 0.000 2.244 25 K HA 0.246 4.566 4.320 -0.000 0.000 0.260 25 K C -1.205 175.393 176.600 -0.004 0.000 0.951 25 K CA -0.678 55.634 56.287 0.041 0.000 0.826 25 K CB 1.022 33.538 32.500 0.028 0.000 1.108 25 K HN 0.322 nan 8.250 nan 0.000 0.433 26 Y N 1.673 121.986 120.300 0.022 0.000 2.326 26 Y HA 0.279 4.829 4.550 -0.000 0.000 0.337 26 Y C 0.356 176.304 175.900 0.080 0.000 1.023 26 Y CA -0.621 57.480 58.100 0.003 0.000 1.143 26 Y CB 0.996 39.432 38.460 -0.039 0.000 1.183 26 Y HN 0.469 nan 8.280 nan 0.000 0.485 27 N N 2.897 121.687 118.700 0.150 0.000 2.312 27 N HA 0.460 5.200 4.740 -0.000 0.000 0.296 27 N C -1.343 174.177 175.510 0.018 0.000 1.193 27 N CA -0.623 52.519 53.050 0.154 0.000 0.773 27 N CB 2.500 41.138 38.487 0.252 0.000 1.435 27 N HN 0.345 nan 8.380 nan 0.000 0.484 28 I N 1.420 121.951 120.570 -0.065 0.000 2.359 28 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 28 I C 0.252 176.263 176.117 -0.176 0.000 0.987 28 I CA -0.337 60.766 61.300 -0.329 0.000 1.225 28 I CB 1.189 38.602 38.000 -0.977 0.000 1.366 28 I HN 0.429 nan 8.210 nan 0.000 0.466 29 M N 6.853 126.338 119.600 -0.192 0.000 2.044 29 M HA 0.609 5.089 4.480 -0.000 0.000 0.333 29 M C -0.948 175.200 176.300 -0.253 0.000 1.004 29 M CA -0.486 54.727 55.300 -0.146 0.000 0.954 29 M CB 1.095 33.474 32.600 -0.369 0.000 1.468 29 M HN 0.647 nan 8.290 nan 0.000 0.414 30 A N 5.070 127.810 122.820 -0.133 0.000 2.292 30 A HA 0.791 5.111 4.320 -0.000 0.000 0.319 30 A C -1.548 175.909 177.584 -0.212 0.000 1.206 30 A CA -0.396 51.590 52.037 -0.086 0.000 0.835 30 A CB 0.405 19.506 19.000 0.169 0.000 1.164 30 A HN 0.836 nan 8.150 nan 0.000 0.505 31 F N 1.845 121.874 119.950 0.131 0.000 2.520 31 F HA 0.333 4.860 4.527 -0.000 0.000 0.322 31 F C 0.605 176.477 175.800 0.119 0.000 1.103 31 F CA -0.768 57.304 58.000 0.120 0.000 0.926 31 F CB 1.671 40.670 39.000 -0.001 0.000 1.154 31 F HN 0.617 nan 8.300 nan 0.000 0.453 32 N N 1.735 120.629 118.700 0.324 0.000 2.513 32 N HA 0.106 4.846 4.740 -0.000 0.000 0.268 32 N C 0.844 176.467 175.510 0.187 0.000 1.180 32 N CA 0.394 53.577 53.050 0.222 0.000 0.948 32 N CB 1.686 40.292 38.487 0.199 0.000 1.083 32 N HN 0.853 nan 8.380 nan 0.000 0.455 33 A N 4.081 126.980 122.820 0.132 0.000 1.978 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 33 A C 2.061 179.693 177.584 0.080 0.000 1.170 33 A CA 1.978 54.069 52.037 0.090 0.000 0.636 33 A CB -0.772 18.270 19.000 0.069 0.000 0.810 33 A HN 0.807 nan 8.150 nan 0.000 0.448 34 A N -0.378 122.497 122.820 0.092 0.000 2.070 34 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 34 A C 1.451 179.091 177.584 0.093 0.000 1.159 34 A CA 1.553 53.638 52.037 0.081 0.000 0.656 34 A CB -0.351 18.696 19.000 0.078 0.000 0.800 34 A HN 0.484 nan 8.150 nan 0.000 0.453 35 D N -0.074 120.408 120.400 0.137 0.000 2.340 35 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 35 D C -0.247 176.124 176.300 0.117 0.000 1.039 35 D CA 0.181 54.283 54.000 0.169 0.000 0.866 35 D CB -0.122 40.869 40.800 0.319 0.000 0.913 35 D HN 0.426 nan 8.370 nan 0.000 0.523 36 K N 0.494 120.926 120.400 0.054 0.000 3.777 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.276 36 K C -0.382 176.179 176.600 -0.064 0.000 0.877 36 K CA -0.047 56.235 56.287 -0.009 0.000 0.724 36 K CB -1.401 31.101 32.500 0.003 0.000 1.589 36 K HN 0.026 nan 8.250 nan 0.000 0.444 37 V N 1.639 121.447 119.914 -0.177 0.000 2.508 37 V HA 0.065 4.185 4.120 -0.000 0.000 0.281 37 V C 0.673 176.430 176.094 -0.562 0.000 1.041 37 V CA -0.399 61.664 62.300 -0.395 0.000 1.016 37 V CB 1.142 32.430 31.823 -0.892 0.000 0.984 37 V HN 0.414 nan 8.190 nan 0.000 0.478 38 N N 3.683 122.111 118.700 -0.452 0.000 2.531 38 N HA 0.352 5.092 4.740 -0.000 0.000 0.268 38 N C 0.300 175.495 175.510 -0.525 0.000 1.023 38 N CA -0.593 52.195 53.050 -0.436 0.000 0.896 38 N CB 1.025 39.415 38.487 -0.162 0.000 1.233 38 N HN 0.455 nan 8.380 nan 0.000 0.512 39 F N 1.503 121.102 119.950 -0.585 0.000 2.408 39 F HA -0.056 4.470 4.527 -0.000 0.000 0.300 39 F C 2.256 177.855 175.800 -0.336 0.000 1.090 39 F CA 0.730 58.209 58.000 -0.869 0.000 1.427 39 F CB 0.106 38.627 39.000 -0.797 0.000 1.070 39 F HN 0.589 nan 8.300 nan 0.000 0.549 40 A N -0.033 122.763 122.820 -0.039 0.000 2.121 40 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 40 A C 2.095 179.730 177.584 0.085 0.000 1.154 40 A CA 1.774 53.825 52.037 0.022 0.000 0.679 40 A CB -1.095 17.904 19.000 -0.003 0.000 0.795 40 A HN 0.389 nan 8.150 nan 0.000 0.458 41 T N -5.593 109.055 114.554 0.156 0.000 3.086 41 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 41 T C -0.154 174.751 174.700 0.342 0.000 1.074 41 T CA -0.433 61.795 62.100 0.213 0.000 0.988 41 T CB -0.305 68.676 68.868 0.188 0.000 0.988 41 T HN 0.345 nan 8.240 nan 0.000 0.530 42 W N 2.974 124.289 121.300 0.024 0.000 2.358 42 W HA 0.555 5.215 4.660 -0.000 0.000 0.307 42 W C 0.675 177.204 176.519 0.017 0.000 1.203 42 W CA -1.899 55.467 57.345 0.034 0.000 1.279 42 W CB 0.058 29.564 29.460 0.076 0.000 1.264 42 W HN 0.080 nan 8.180 nan 0.000 0.474 43 N N 1.671 120.478 118.700 0.180 0.000 2.432 43 N HA -0.020 4.720 4.740 -0.000 0.000 0.174 43 N C 0.355 175.913 175.510 0.080 0.000 1.037 43 N CA 0.567 53.679 53.050 0.102 0.000 0.892 43 N CB 0.501 39.020 38.487 0.055 0.000 1.049 43 N HN 0.525 nan 8.380 nan 0.000 0.442 44 Q N -0.271 119.567 119.800 0.062 0.000 2.534 44 Q HA 0.742 5.082 4.340 -0.000 0.000 0.290 44 Q C -1.915 174.079 176.000 -0.009 0.000 0.991 44 Q CA -1.083 54.739 55.803 0.032 0.000 0.783 44 Q CB 2.471 31.210 28.738 0.003 0.000 1.470 44 Q HN -0.063 nan 8.270 nan 0.000 0.406 45 A N 1.244 124.056 122.820 -0.012 0.000 2.604 45 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 45 A C -1.411 176.146 177.584 -0.044 0.000 1.067 45 A CA -0.879 51.116 52.037 -0.070 0.000 0.683 45 A CB 1.710 20.677 19.000 -0.055 0.000 1.281 45 A HN 0.562 nan 8.150 nan 0.000 0.407 46 R N 0.422 120.890 120.500 -0.053 0.000 2.562 46 R HA 0.695 5.035 4.340 -0.000 0.000 0.298 46 R C -1.823 174.476 176.300 -0.003 0.000 0.961 46 R CA -0.738 55.352 56.100 -0.017 0.000 0.881 46 R CB 1.714 32.011 30.300 -0.004 0.000 1.159 46 R HN 0.619 nan 8.270 nan 0.000 0.450 47 L N 2.002 123.232 121.223 0.011 0.000 2.457 47 L HA 0.420 4.760 4.340 -0.000 0.000 0.266 47 L C -1.129 175.862 176.870 0.202 0.000 0.979 47 L CA -0.006 54.846 54.840 0.019 0.000 0.857 47 L CB 1.490 43.421 42.059 -0.214 0.000 1.213 47 L HN 0.637 nan 8.230 nan 0.000 0.418 48 E N 3.641 124.063 120.200 0.370 0.000 2.383 48 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 48 E C -1.003 175.795 176.600 0.330 0.000 0.918 48 E CA -1.122 55.514 56.400 0.393 0.000 0.764 48 E CB 1.662 31.463 29.700 0.169 0.000 1.252 48 E HN 0.295 nan 8.360 nan 0.000 0.449 49 R N 1.726 122.223 120.500 -0.004 0.000 2.491 49 R HA 0.100 4.440 4.340 -0.000 0.000 0.283 49 R C -0.379 175.848 176.300 -0.121 0.000 1.072 49 R CA -0.076 55.856 56.100 -0.280 0.000 1.048 49 R CB 0.263 30.304 30.300 -0.433 0.000 0.983 49 R HN 0.591 nan 8.270 nan 0.000 0.450 50 D N 3.836 124.161 120.400 -0.126 0.000 2.313 50 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 50 D C 0.454 176.685 176.300 -0.114 0.000 1.142 50 D CA -0.253 53.695 54.000 -0.086 0.000 0.847 50 D CB 0.917 41.673 40.800 -0.074 0.000 1.082 50 D HN 0.396 nan 8.370 nan 0.000 0.480 51 L N 3.071 124.240 121.223 -0.090 0.000 2.628 51 L HA 0.006 4.346 4.340 -0.000 0.000 0.229 51 L C 2.283 179.103 176.870 -0.083 0.000 1.137 51 L CA -0.261 54.523 54.840 -0.093 0.000 0.909 51 L CB -0.028 41.987 42.059 -0.073 0.000 1.137 51 L HN 0.314 nan 8.230 nan 0.000 0.470 52 S N 0.866 116.522 115.700 -0.074 0.000 2.393 52 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 52 S C 1.011 175.568 174.600 -0.071 0.000 1.061 52 S CA 1.775 59.938 58.200 -0.061 0.000 1.129 52 S CB -0.338 62.828 63.200 -0.056 0.000 1.011 52 S HN 0.504 nan 8.310 nan 0.000 0.436 53 N N 1.318 119.957 118.700 -0.101 0.000 3.259 53 N HA 0.194 4.934 4.740 -0.000 0.000 0.308 53 N C 0.600 176.022 175.510 -0.145 0.000 1.334 53 N CA 0.121 53.099 53.050 -0.121 0.000 1.202 53 N CB 0.453 38.846 38.487 -0.157 0.000 1.485 53 N HN 0.524 nan 8.380 nan 0.000 0.549 54 K N 0.073 120.411 120.400 -0.104 0.000 2.443 54 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 54 K C 0.537 177.087 176.600 -0.085 0.000 1.278 54 K CA 0.108 56.338 56.287 -0.095 0.000 0.925 54 K CB 0.357 32.809 32.500 -0.080 0.000 1.225 54 K HN -0.058 nan 8.250 nan 0.000 0.514 55 K N 1.811 122.171 120.400 -0.066 0.000 2.632 55 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 55 K C 0.793 177.355 176.600 -0.062 0.000 1.023 55 K CA -0.012 56.242 56.287 -0.055 0.000 1.098 55 K CB -0.357 32.135 32.500 -0.014 0.000 0.862 55 K HN 0.260 nan 8.250 nan 0.000 0.504 56 I N 0.414 120.935 120.570 -0.082 0.000 3.245 56 I HA -0.219 3.951 4.170 -0.000 0.000 0.290 56 I C -0.653 175.403 176.117 -0.102 0.000 1.269 56 I CA 0.716 61.986 61.300 -0.051 0.000 1.383 56 I CB 0.287 38.261 38.000 -0.043 0.000 1.337 56 I HN 0.213 nan 8.210 nan 0.000 0.599 57 Y N 4.053 124.372 120.300 0.032 0.000 2.207 57 Y HA 0.111 4.661 4.550 -0.000 0.000 0.316 57 Y C -0.855 175.071 175.900 0.042 0.000 1.209 57 Y CA -0.895 57.227 58.100 0.037 0.000 1.437 57 Y CB 0.551 39.028 38.460 0.028 0.000 1.283 57 Y HN 0.533 nan 8.280 nan 0.000 0.390 58 Q N 2.129 122.060 119.800 0.218 0.000 2.235 58 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 58 Q C -0.350 175.745 176.000 0.159 0.000 0.951 58 Q CA -0.509 55.389 55.803 0.157 0.000 0.890 58 Q CB 1.235 30.049 28.738 0.126 0.000 1.279 58 Q HN 0.489 nan 8.270 nan 0.000 0.444 59 E N 1.562 121.855 120.200 0.156 0.000 2.455 59 E HA 0.204 4.554 4.350 -0.000 0.000 0.259 59 E C -0.842 175.886 176.600 0.214 0.000 1.245 59 E CA 0.459 56.991 56.400 0.220 0.000 1.013 59 E CB 0.350 30.204 29.700 0.256 0.000 0.978 59 E HN 0.529 nan 8.360 nan 0.000 0.479 60 E N 0.381 120.717 120.200 0.226 0.000 3.127 60 E HA 0.018 4.367 4.350 -0.000 0.000 0.338 60 E C -1.286 175.082 176.600 -0.386 0.000 1.049 60 E CA -0.331 56.045 56.400 -0.040 0.000 0.864 60 E CB 0.559 30.257 29.700 -0.004 0.000 1.247 60 E HN 0.500 nan 8.360 nan 0.000 0.452 61 E N 5.262 125.019 120.200 -0.738 0.000 2.404 61 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 61 E C -0.177 176.225 176.600 -0.330 0.000 1.074 61 E CA -0.007 55.912 56.400 -0.802 0.000 0.917 61 E CB 0.705 30.022 29.700 -0.639 0.000 0.965 61 E HN 0.500 nan 8.360 nan 0.000 0.433 74 K N 1.080 121.482 120.400 0.002 0.000 2.395 74 K HA 0.587 4.907 4.320 -0.000 0.000 0.247 74 K C -0.076 176.526 176.600 0.003 0.000 0.973 74 K CA -0.800 55.489 56.287 0.003 0.000 0.828 74 K CB 1.136 33.639 32.500 0.005 0.000 1.272 74 K HN 0.351 nan 8.250 nan 0.000 0.439 75 L N 2.363 123.588 121.223 0.004 0.000 2.453 75 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 75 L C 1.890 178.763 176.870 0.005 0.000 1.182 75 L CA -0.090 54.752 54.840 0.003 0.000 0.858 75 L CB 0.527 42.588 42.059 0.003 0.000 1.120 75 L HN 0.678 nan 8.230 nan 0.000 0.474 76 R N 2.037 122.539 120.500 0.004 0.000 2.117 76 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 76 R C 1.821 178.126 176.300 0.007 0.000 1.143 76 R CA 2.188 58.291 56.100 0.005 0.000 0.968 76 R CB 0.022 30.324 30.300 0.004 0.000 0.863 76 R HN 0.836 nan 8.270 nan 0.000 0.444 77 E N -0.402 119.802 120.200 0.007 0.000 2.418 77 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 77 E C 1.257 177.862 176.600 0.008 0.000 1.026 77 E CA 1.041 57.446 56.400 0.007 0.000 0.862 77 E CB 0.051 29.754 29.700 0.006 0.000 0.799 77 E HN 0.466 nan 8.360 nan 0.000 0.518 78 E N 0.491 120.695 120.200 0.008 0.000 2.476 78 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 78 E C 0.045 176.651 176.600 0.010 0.000 1.029 78 E CA 0.191 56.595 56.400 0.008 0.000 0.896 78 E CB 0.508 30.212 29.700 0.006 0.000 1.012 78 E HN 0.313 nan 8.360 nan 0.000 0.475 79 A N 1.547 124.374 122.820 0.012 0.000 2.956 79 A HA 0.175 4.495 4.320 -0.000 0.000 0.294 79 A C 1.144 178.741 177.584 0.022 0.000 0.993 79 A CA -0.610 51.437 52.037 0.016 0.000 1.032 79 A CB -0.205 18.803 19.000 0.014 0.000 1.129 79 A HN 0.304 nan 8.150 nan 0.000 0.505 80 R N -0.426 120.087 120.500 0.021 0.000 2.159 80 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 80 R C 0.878 177.199 176.300 0.036 0.000 1.131 80 R CA 0.910 57.025 56.100 0.025 0.000 0.982 80 R CB -0.204 30.107 30.300 0.018 0.000 0.868 80 R HN 0.365 nan 8.270 nan 0.000 0.453 81 R N 1.998 122.521 120.500 0.037 0.000 2.308 81 R HA 0.180 4.520 4.340 -0.000 0.000 0.305 81 R C -0.737 175.610 176.300 0.077 0.000 1.053 81 R CA -0.331 55.800 56.100 0.052 0.000 0.957 81 R CB 0.902 31.225 30.300 0.037 0.000 1.022 81 R HN 0.093 nan 8.270 nan 0.000 0.461 82 K N 3.026 123.508 120.400 0.136 0.000 2.109 82 K HA 0.297 4.617 4.320 -0.000 0.000 0.243 82 K C -0.588 176.140 176.600 0.213 0.000 1.006 82 K CA -0.792 55.596 56.287 0.168 0.000 0.917 82 K CB 1.203 33.856 32.500 0.255 0.000 1.081 82 K HN 0.389 nan 8.250 nan 0.000 0.468 83 K N 1.801 122.268 120.400 0.112 0.000 2.240 83 K HA 0.277 4.596 4.320 -0.000 0.000 0.271 83 K C -1.165 175.468 176.600 0.055 0.000 1.018 83 K CA -0.466 55.881 56.287 0.101 0.000 0.874 83 K CB 0.705 33.218 32.500 0.021 0.000 1.098 83 K HN 0.363 nan 8.250 nan 0.000 0.458 84 Y N 0.094 120.395 120.300 0.001 0.000 2.509 84 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 84 Y C 0.762 176.663 175.900 0.001 0.000 1.038 84 Y CA -0.438 57.664 58.100 0.004 0.000 1.089 84 Y CB 2.416 40.879 38.460 0.005 0.000 1.241 84 Y HN 0.747 nan 8.280 nan 0.000 0.468 85 G N 0.948 109.823 108.800 0.125 0.000 3.086 85 G HA2 0.703 4.663 3.960 -0.000 0.000 0.282 85 G HA3 0.703 4.663 3.960 -0.000 0.000 0.282 85 G C -1.644 173.311 174.900 0.091 0.000 1.343 85 G CA -1.015 44.130 45.100 0.074 0.000 0.895 85 G HN 0.685 nan 8.290 nan 0.000 0.557 86 I N -1.717 118.891 120.570 0.063 0.000 2.534 86 I HA 0.653 4.823 4.170 -0.000 0.000 0.286 86 I C -1.137 175.070 176.117 0.151 0.000 1.094 86 I CA -1.028 60.332 61.300 0.100 0.000 1.055 86 I CB 1.870 39.895 38.000 0.041 0.000 1.225 86 I HN 0.212 nan 8.210 nan 0.000 0.435 87 V N 5.790 125.807 119.914 0.172 0.000 2.617 87 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 87 V C -0.002 176.224 176.094 0.219 0.000 1.048 87 V CA -0.719 61.681 62.300 0.168 0.000 0.964 87 V CB 1.872 33.748 31.823 0.089 0.000 1.004 87 V HN 0.640 nan 8.190 nan 0.000 0.466 88 L N 5.191 126.514 121.223 0.166 0.000 2.283 88 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 88 L C 0.384 177.236 176.870 -0.030 0.000 1.073 88 L CA -0.246 54.564 54.840 -0.050 0.000 0.822 88 L CB 0.416 42.365 42.059 -0.183 0.000 1.186 88 L HN 0.460 nan 8.230 nan 0.000 0.436 89 K N 4.612 125.010 120.400 -0.003 0.000 2.402 89 K HA -0.062 4.258 4.320 -0.000 0.000 0.279 89 K C 0.180 176.809 176.600 0.049 0.000 1.082 89 K CA 0.333 56.664 56.287 0.074 0.000 1.080 89 K CB 0.087 32.746 32.500 0.266 0.000 0.899 89 K HN 0.623 nan 8.250 nan 0.000 0.469 90 E N 4.857 125.038 120.200 -0.033 0.000 1.842 90 E HA 0.030 4.380 4.350 -0.000 0.000 0.278 90 E C -0.887 175.656 176.600 -0.095 0.000 1.171 90 E CA -0.163 56.206 56.400 -0.050 0.000 1.127 90 E CB -0.205 29.451 29.700 -0.073 0.000 1.100 90 E HN 0.257 nan 8.360 nan 0.000 0.456 91 F N 1.777 121.697 119.950 -0.050 0.000 2.380 91 F HA 0.421 4.948 4.527 -0.000 0.000 0.321 91 F C 0.500 176.273 175.800 -0.045 0.000 1.103 91 F CA -0.658 57.315 58.000 -0.045 0.000 1.067 91 F CB 1.023 39.992 39.000 -0.052 0.000 1.265 91 F HN 0.244 nan 8.300 nan 0.000 0.517 92 R N 2.221 122.897 120.500 0.292 0.000 2.664 92 R HA 0.319 4.659 4.340 -0.000 0.000 0.286 92 R C -2.046 174.320 176.300 0.111 0.000 0.967 92 R CA -1.912 54.270 56.100 0.138 0.000 0.933 92 R CB 0.215 30.561 30.300 0.078 0.000 1.146 92 R HN 0.261 nan 8.270 nan 0.000 0.468 93 P HA -0.180 nan 4.420 nan 0.000 0.225 93 P C -0.236 177.006 177.300 -0.098 0.000 1.148 93 P CA 1.207 64.269 63.100 -0.063 0.000 0.779 93 P CB 0.389 32.046 31.700 -0.071 0.000 0.780 94 E N 0.353 120.541 120.200 -0.020 0.000 2.153 94 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 94 E C 1.325 177.931 176.600 0.011 0.000 0.988 94 E CA 1.059 57.458 56.400 -0.001 0.000 0.811 94 E CB -0.455 29.271 29.700 0.043 0.000 0.746 94 E HN 0.339 nan 8.360 nan 0.000 0.466 95 D N 0.382 120.810 120.400 0.047 0.000 2.305 95 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 95 D C 0.509 176.764 176.300 -0.075 0.000 0.974 95 D CA 0.364 54.399 54.000 0.058 0.000 0.871 95 D CB -0.032 40.918 40.800 0.250 0.000 0.947 95 D HN 0.015 nan 8.370 nan 0.000 0.516 96 Q N 1.264 120.973 119.800 -0.152 0.000 2.349 96 Q HA 0.128 4.468 4.340 -0.000 0.000 0.287 96 Q C -2.314 173.526 176.000 -0.267 0.000 1.044 96 Q CA -0.653 55.011 55.803 -0.232 0.000 0.918 96 Q CB 0.523 29.106 28.738 -0.258 0.000 1.242 96 Q HN 0.022 nan 8.270 nan 0.000 0.405 97 P HA 0.113 nan 4.420 nan 0.000 0.276 97 P C -1.137 176.029 177.300 -0.225 0.000 1.244 97 P CA -0.306 62.683 63.100 -0.185 0.000 0.801 97 P CB 0.491 32.110 31.700 -0.136 0.000 1.006 98 W N 1.593 122.765 121.300 -0.214 0.000 2.376 98 W HA 0.490 5.150 4.660 0.000 0.000 0.322 98 W C -0.470 176.029 176.519 -0.033 0.000 1.160 98 W CA -0.474 56.789 57.345 -0.137 0.000 1.218 98 W CB 0.890 30.264 29.460 -0.143 0.000 1.205 98 W HN 0.151 nan 8.180 nan 0.000 0.559 99 L N 5.333 126.772 121.223 0.360 0.000 2.316 99 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 99 L C -1.290 175.753 176.870 0.289 0.000 1.006 99 L CA -0.882 54.108 54.840 0.250 0.000 0.836 99 L CB 0.761 42.895 42.059 0.124 0.000 1.221 99 L HN 0.314 nan 8.230 nan 0.000 0.418 100 L N 5.823 127.254 121.223 0.347 0.000 2.265 100 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 100 L C -0.599 176.375 176.870 0.173 0.000 1.033 100 L CA 0.059 55.036 54.840 0.228 0.000 0.814 100 L CB 0.642 42.829 42.059 0.213 0.000 1.203 100 L HN 0.591 nan 8.230 nan 0.000 0.423 101 R N 4.639 125.162 120.500 0.039 0.000 2.337 101 R HA 0.565 4.905 4.340 -0.000 0.000 0.319 101 R C -1.272 174.943 176.300 -0.142 0.000 0.954 101 R CA -0.816 55.268 56.100 -0.026 0.000 0.840 101 R CB 1.783 32.074 30.300 -0.016 0.000 1.164 101 R HN 0.440 nan 8.270 nan 0.000 0.472 102 V N 4.540 124.314 119.914 -0.234 0.000 2.383 102 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 102 V C -0.020 175.925 176.094 -0.248 0.000 1.036 102 V CA -0.934 61.118 62.300 -0.413 0.000 0.889 102 V CB 1.062 32.394 31.823 -0.818 0.000 0.985 102 V HN 0.857 nan 8.190 nan 0.000 0.459 103 N N 4.161 122.752 118.700 -0.181 0.000 2.573 103 N HA -0.138 4.601 4.740 -0.000 0.000 0.275 103 N C 0.565 176.031 175.510 -0.074 0.000 1.208 103 N CA 1.269 54.258 53.050 -0.101 0.000 0.688 103 N CB -0.844 37.589 38.487 -0.090 0.000 0.882 103 N HN 1.531 nan 8.380 nan 0.000 0.548 104 G N 1.038 109.803 108.800 -0.058 0.000 2.707 104 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.279 104 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.279 104 G C 1.003 175.877 174.900 -0.044 0.000 1.345 104 G CA 1.002 46.077 45.100 -0.042 0.000 0.912 104 G HN 0.568 nan 8.290 nan 0.000 0.563 105 K N -0.087 120.294 120.400 -0.033 0.000 2.107 105 K HA -0.130 4.190 4.320 -0.000 0.000 0.211 105 K C 2.739 179.317 176.600 -0.037 0.000 1.049 105 K CA 2.648 58.917 56.287 -0.030 0.000 0.927 105 K CB -0.334 32.152 32.500 -0.023 0.000 0.714 105 K HN 0.865 nan 8.250 nan 0.000 0.452 106 S N -1.564 114.113 115.700 -0.039 0.000 2.582 106 S HA 0.316 4.786 4.470 -0.000 0.000 0.234 106 S C 0.728 175.295 174.600 -0.056 0.000 0.961 106 S CA -0.390 57.785 58.200 -0.043 0.000 0.953 106 S CB 0.563 63.743 63.200 -0.033 0.000 0.800 106 S HN 0.253 nan 8.310 nan 0.000 0.471 107 G N 1.185 109.943 108.800 -0.071 0.000 2.543 107 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 107 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 107 G C -0.219 174.611 174.900 -0.118 0.000 1.310 107 G CA -1.209 43.834 45.100 -0.094 0.000 1.025 107 G HN 0.365 nan 8.290 nan 0.000 0.502 108 R N -0.316 120.097 120.500 -0.146 0.000 2.694 108 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 108 R C -0.400 175.762 176.300 -0.231 0.000 1.061 108 R CA 0.433 56.405 56.100 -0.214 0.000 1.133 108 R CB 0.464 30.648 30.300 -0.193 0.000 1.020 108 R HN 0.373 nan 8.270 nan 0.000 0.475 109 K N 2.047 122.224 120.400 -0.372 0.000 2.468 109 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 109 K C -1.345 175.048 176.600 -0.345 0.000 0.932 109 K CA -0.537 55.629 56.287 -0.202 0.000 0.794 109 K CB 1.704 34.144 32.500 -0.101 0.000 1.241 109 K HN 0.249 nan 8.250 nan 0.000 0.428 110 F N 1.036 121.071 119.950 0.141 0.000 2.576 110 F HA 0.463 4.990 4.527 -0.000 0.000 0.313 110 F C -0.070 175.860 175.800 0.216 0.000 1.078 110 F CA -0.941 57.213 58.000 0.257 0.000 0.921 110 F CB 1.918 41.207 39.000 0.482 0.000 1.232 110 F HN 0.217 nan 8.300 nan 0.000 0.459 111 K N 0.914 121.460 120.400 0.243 0.000 2.244 111 K HA 0.748 5.068 4.320 -0.000 0.000 0.260 111 K C -0.540 175.940 176.600 -0.201 0.000 0.951 111 K CA -0.577 55.663 56.287 -0.078 0.000 0.826 111 K CB 1.632 33.774 32.500 -0.597 0.000 1.108 111 K HN 0.886 nan 8.250 nan 0.000 0.433 112 G N 4.876 113.375 108.800 -0.503 0.000 2.422 112 G HA2 0.520 4.480 3.960 -0.000 0.000 0.317 112 G HA3 0.520 4.480 3.960 -0.000 0.000 0.317 112 G C -0.709 173.990 174.900 -0.335 0.000 1.210 112 G CA -0.688 43.751 45.100 -1.102 0.000 0.930 112 G HN 0.574 nan 8.290 nan 0.000 0.468 113 I N 1.445 121.945 120.570 -0.117 0.000 2.441 113 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 113 I C 0.472 176.678 176.117 0.148 0.000 0.994 113 I CA -0.956 60.382 61.300 0.063 0.000 1.144 113 I CB 2.317 40.350 38.000 0.054 0.000 1.314 113 I HN 0.265 nan 8.210 nan 0.000 0.445 114 K N 5.291 125.777 120.400 0.144 0.000 2.484 114 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 114 K C 0.069 176.621 176.600 -0.080 0.000 1.013 114 K CA 0.199 56.426 56.287 -0.100 0.000 1.029 114 K CB 0.587 33.021 32.500 -0.109 0.000 0.902 114 K HN 0.498 nan 8.250 nan 0.000 0.481 115 K N 2.175 122.502 120.400 -0.122 0.000 2.154 115 K HA 0.071 4.391 4.320 -0.000 0.000 0.264 115 K C 1.110 177.624 176.600 -0.143 0.000 1.008 115 K CA 0.047 56.248 56.287 -0.143 0.000 0.937 115 K CB 0.989 33.308 32.500 -0.302 0.000 1.002 115 K HN 0.713 nan 8.250 nan 0.000 0.469 116 G N 2.152 110.872 108.800 -0.134 0.000 2.462 116 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.220 116 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.220 116 G C 0.772 175.613 174.900 -0.099 0.000 1.121 116 G CA 0.724 45.766 45.100 -0.096 0.000 0.758 116 G HN 1.163 nan 8.290 nan 0.000 0.559 117 G N -1.797 106.909 108.800 -0.157 0.000 2.749 117 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.242 117 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.242 117 G C -0.533 174.336 174.900 -0.050 0.000 1.364 117 G CA -0.158 44.881 45.100 -0.102 0.000 0.888 117 G HN 1.126 nan 8.290 nan 0.000 0.566 118 V N 0.260 120.182 119.914 0.014 0.000 2.498 118 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 118 V C 0.063 176.172 176.094 0.025 0.000 1.015 118 V CA -0.058 62.250 62.300 0.014 0.000 0.867 118 V CB 1.757 33.593 31.823 0.021 0.000 1.025 118 V HN 1.035 nan 8.190 nan 0.000 0.441 119 T N 4.895 119.457 114.554 0.014 0.000 2.832 119 T HA 0.599 4.949 4.350 -0.000 0.000 0.313 119 T C 0.163 174.869 174.700 0.010 0.000 1.035 119 T CA -0.017 62.094 62.100 0.019 0.000 0.950 119 T CB 1.271 70.150 68.868 0.018 0.000 0.984 119 T HN 0.866 nan 8.240 nan 0.000 0.486 120 E N 2.587 122.793 120.200 0.009 0.000 3.555 120 E HA 0.219 4.569 4.350 -0.000 0.000 0.221 120 E C 0.539 177.141 176.600 0.003 0.000 1.206 120 E CA -0.476 55.926 56.400 0.003 0.000 1.290 120 E CB 0.563 30.260 29.700 -0.005 0.000 2.882 120 E HN 0.375 nan 8.360 nan 0.000 0.845 121 N N 0.159 118.856 118.700 -0.005 0.000 2.177 121 N HA 0.116 4.855 4.740 -0.000 0.000 0.218 121 N C -1.019 174.485 175.510 -0.010 0.000 1.182 121 N CA 0.388 53.435 53.050 -0.005 0.000 0.882 121 N CB 1.413 39.895 38.487 -0.009 0.000 1.052 121 N HN 0.184 nan 8.380 nan 0.000 0.519 122 T N -1.803 112.740 114.554 -0.019 0.000 2.843 122 T HA 0.652 5.002 4.350 -0.000 0.000 0.302 122 T C -0.658 174.022 174.700 -0.033 0.000 1.232 122 T CA -0.662 61.415 62.100 -0.038 0.000 1.009 122 T CB 2.157 70.965 68.868 -0.100 0.000 1.254 122 T HN -0.030 nan 8.240 nan 0.000 0.504 123 S N -0.105 115.583 115.700 -0.021 0.000 2.625 123 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 123 S C -1.830 172.801 174.600 0.051 0.000 1.161 123 S CA -1.070 57.155 58.200 0.040 0.000 0.820 123 S CB 0.721 64.006 63.200 0.141 0.000 1.137 123 S HN 0.767 nan 8.310 nan 0.000 0.470 124 Y N 0.020 120.456 120.300 0.226 0.000 2.352 124 Y HA 0.680 5.229 4.550 -0.000 0.000 0.326 124 Y C -0.622 175.405 175.900 0.213 0.000 1.166 124 Y CA -0.273 57.995 58.100 0.279 0.000 1.182 124 Y CB 1.095 39.729 38.460 0.289 0.000 1.216 124 Y HN 0.685 nan 8.280 nan 0.000 0.474 125 Y N 1.847 122.370 120.300 0.371 0.000 2.512 125 Y HA 0.464 5.014 4.550 -0.000 0.000 0.348 125 Y C -0.719 175.379 175.900 0.331 0.000 0.990 125 Y CA -1.336 56.933 58.100 0.283 0.000 1.033 125 Y CB 1.446 40.062 38.460 0.261 0.000 1.259 125 Y HN 0.282 nan 8.280 nan 0.000 0.461 126 I N 3.508 124.275 120.570 0.329 0.000 2.336 126 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 126 I C -0.829 175.506 176.117 0.362 0.000 0.991 126 I CA -0.848 60.633 61.300 0.302 0.000 1.227 126 I CB 0.279 38.368 38.000 0.148 0.000 1.366 126 I HN 0.394 nan 8.210 nan 0.000 0.466 127 F N 4.339 124.404 119.950 0.192 0.000 2.415 127 F HA 0.451 4.978 4.527 -0.000 0.000 0.348 127 F C 0.890 176.789 175.800 0.166 0.000 1.119 127 F CA -0.456 57.674 58.000 0.217 0.000 1.069 127 F CB 1.746 40.909 39.000 0.271 0.000 1.124 127 F HN 0.450 nan 8.300 nan 0.000 0.472 128 T N 0.529 115.223 114.554 0.233 0.000 2.930 128 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 128 T C -0.942 173.660 174.700 -0.163 0.000 1.052 128 T CA -0.954 61.186 62.100 0.066 0.000 1.017 128 T CB 2.048 70.991 68.868 0.125 0.000 1.137 128 T HN 0.602 nan 8.240 nan 0.000 0.511 129 Q N 0.058 119.677 119.800 -0.302 0.000 2.333 129 Q HA 0.579 4.919 4.340 -0.000 0.000 0.267 129 Q C -1.336 174.542 176.000 -0.203 0.000 1.012 129 Q CA -0.832 54.676 55.803 -0.490 0.000 0.824 129 Q CB 1.400 29.726 28.738 -0.687 0.000 1.290 129 Q HN 0.907 nan 8.270 nan 0.000 0.449 130 C N 4.312 123.535 119.300 -0.128 0.000 2.349 130 C HA 0.406 4.866 4.460 -0.000 0.000 0.361 130 C C -1.271 173.707 174.990 -0.020 0.000 1.189 130 C CA -1.218 57.777 59.018 -0.038 0.000 2.155 130 C CB 1.004 28.749 27.740 0.008 0.000 2.336 130 C HN 0.830 nan 8.230 nan 0.000 0.540 131 P HA -0.119 nan 4.420 nan 0.000 0.217 131 P C 1.007 178.321 177.300 0.022 0.000 1.150 131 P CA 1.328 64.432 63.100 0.005 0.000 0.832 131 P CB -0.060 31.642 31.700 0.004 0.000 0.787 132 D N -1.399 119.019 120.400 0.029 0.000 2.392 132 D HA -0.036 4.604 4.640 -0.000 0.000 0.228 132 D C 1.433 177.770 176.300 0.062 0.000 1.003 132 D CA 1.150 55.173 54.000 0.039 0.000 0.917 132 D CB -0.705 40.117 40.800 0.037 0.000 0.890 132 D HN 0.287 nan 8.370 nan 0.000 0.532 133 G N -0.199 108.647 108.800 0.077 0.000 2.232 133 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.226 133 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.226 133 G C 0.506 175.549 174.900 0.239 0.000 0.996 133 G CA 0.268 45.456 45.100 0.146 0.000 0.626 133 G HN 0.825 nan 8.290 nan 0.000 0.509 134 A N -0.138 122.786 122.820 0.174 0.000 2.287 134 A HA 0.785 5.105 4.320 -0.000 0.000 0.273 134 A C -0.338 177.355 177.584 0.183 0.000 1.091 134 A CA -0.189 51.990 52.037 0.237 0.000 0.817 134 A CB 0.481 19.573 19.000 0.152 0.000 1.069 134 A HN 0.608 nan 8.150 nan 0.000 0.492 135 F N 0.031 120.010 119.950 0.047 0.000 2.422 135 F HA 0.432 4.959 4.527 0.000 0.000 0.333 135 F C 0.691 176.444 175.800 -0.079 0.000 1.095 135 F CA 0.094 58.100 58.000 0.010 0.000 1.038 135 F CB 1.693 40.741 39.000 0.079 0.000 1.156 135 F HN 0.567 nan 8.300 nan 0.000 0.483 136 E N 1.588 121.801 120.200 0.021 0.000 2.210 136 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 136 E C -1.223 175.094 176.600 -0.472 0.000 0.883 136 E CA -0.966 55.298 56.400 -0.226 0.000 0.761 136 E CB 2.122 31.766 29.700 -0.093 0.000 1.156 136 E HN 0.622 nan 8.360 nan 0.000 0.412 137 A N 3.162 125.469 122.820 -0.855 0.000 2.337 137 A HA 0.804 5.124 4.320 -0.000 0.000 0.329 137 A C -1.291 175.765 177.584 -0.881 0.000 1.146 137 A CA -0.475 51.049 52.037 -0.855 0.000 0.800 137 A CB 0.492 18.770 19.000 -1.204 0.000 1.220 137 A HN 0.488 nan 8.150 nan 0.000 0.472 138 F N 1.654 121.468 119.950 -0.226 0.000 2.578 138 F HA 0.544 5.071 4.527 -0.000 0.000 0.311 138 F C -2.326 173.212 175.800 -0.437 0.000 1.094 138 F CA -2.272 55.507 58.000 -0.367 0.000 0.923 138 F CB 2.377 40.791 39.000 -0.977 0.000 1.230 138 F HN 0.331 nan 8.300 nan 0.000 0.450 139 P HA 0.137 nan 4.420 nan 0.000 0.275 139 P C -0.624 176.560 177.300 -0.193 0.000 1.228 139 P CA -0.145 62.504 63.100 -0.752 0.000 0.786 139 P CB 1.648 32.986 31.700 -0.603 0.000 0.927 140 V N 3.868 123.733 119.914 -0.081 0.000 2.488 140 V HA -0.003 4.117 4.120 -0.000 0.000 0.277 140 V C 2.060 178.273 176.094 0.198 0.000 1.046 140 V CA 0.196 62.572 62.300 0.126 0.000 0.986 140 V CB -0.224 31.714 31.823 0.192 0.000 0.989 140 V HN 0.722 nan 8.190 nan 0.000 0.475 141 H N 4.667 123.812 119.070 0.126 0.000 2.260 141 H HA 0.084 4.640 4.556 -0.000 0.000 0.304 141 H C 0.685 176.093 175.328 0.133 0.000 1.059 141 H CA 1.282 57.408 56.048 0.129 0.000 1.305 141 H CB 0.559 30.417 29.762 0.159 0.000 1.388 141 H HN 0.703 nan 8.280 nan 0.000 0.496 142 N N -1.292 117.479 118.700 0.117 0.000 2.405 142 N HA 0.103 4.843 4.740 -0.000 0.000 0.285 142 N C -1.970 173.558 175.510 0.030 0.000 1.262 142 N CA -0.748 52.271 53.050 -0.052 0.000 0.773 142 N CB 2.292 40.623 38.487 -0.260 0.000 1.490 142 N HN 0.240 nan 8.380 nan 0.000 0.486 143 W N 2.481 123.579 121.300 -0.337 0.000 2.619 143 W HA 0.459 5.119 4.660 0.000 0.000 0.327 143 W C -1.977 174.317 176.519 -0.375 0.000 1.027 143 W CA -0.646 56.572 57.345 -0.212 0.000 1.233 143 W CB 0.525 29.896 29.460 -0.149 0.000 1.370 143 W HN 0.526 nan 8.180 nan 0.000 0.453 144 Y N 4.277 124.789 120.300 0.352 0.000 2.409 144 Y HA 0.320 4.870 4.550 -0.000 0.000 0.343 144 Y C 0.523 176.544 175.900 0.201 0.000 0.973 144 Y CA -0.850 57.384 58.100 0.224 0.000 1.064 144 Y CB 1.566 40.098 38.460 0.121 0.000 1.207 144 Y HN 0.235 nan 8.280 nan 0.000 0.452 145 N N 2.972 121.805 118.700 0.223 0.000 2.422 145 N HA 0.306 5.046 4.740 -0.000 0.000 0.266 145 N C -1.561 173.939 175.510 -0.015 0.000 1.007 145 N CA -0.229 52.921 53.050 0.167 0.000 0.941 145 N CB 0.869 39.449 38.487 0.155 0.000 1.115 145 N HN 0.408 nan 8.380 nan 0.000 0.492 146 F N 0.686 120.599 119.950 -0.063 0.000 2.436 146 F HA 0.386 4.913 4.527 0.000 0.000 0.340 146 F C 0.889 176.826 175.800 0.228 0.000 1.113 146 F CA -0.469 57.521 58.000 -0.017 0.000 1.022 146 F CB 1.621 40.375 39.000 -0.411 0.000 1.128 146 F HN 0.245 nan 8.300 nan 0.000 0.466 147 T N 1.219 116.103 114.554 0.551 0.000 2.916 147 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 147 T C -3.118 171.919 174.700 0.561 0.000 1.119 147 T CA -2.787 59.659 62.100 0.576 0.000 1.008 147 T CB 1.994 71.092 68.868 0.383 0.000 1.129 147 T HN 0.053 nan 8.240 nan 0.000 0.480 148 P HA 0.015 nan 4.420 nan 0.000 0.264 148 P C 0.866 178.249 177.300 0.138 0.000 1.179 148 P CA -0.346 62.745 63.100 -0.014 0.000 0.763 148 P CB 0.352 32.013 31.700 -0.065 0.000 0.806 149 L N 4.789 126.024 121.223 0.020 0.000 2.127 149 L HA -0.176 4.163 4.340 -0.000 0.000 0.211 149 L C 2.078 179.025 176.870 0.127 0.000 1.089 149 L CA 2.104 56.988 54.840 0.075 0.000 0.757 149 L CB -1.366 40.681 42.059 -0.019 0.000 0.899 149 L HN 0.429 nan 8.230 nan 0.000 0.434 150 A N -0.708 122.142 122.820 0.050 0.000 2.125 150 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 150 A C 2.268 179.883 177.584 0.052 0.000 1.156 150 A CA 1.370 53.428 52.037 0.035 0.000 0.671 150 A CB -0.557 18.441 19.000 -0.004 0.000 0.794 150 A HN 0.541 nan 8.150 nan 0.000 0.459 151 R N -0.997 119.553 120.500 0.084 0.000 2.297 151 R HA 0.041 4.381 4.340 -0.000 0.000 0.197 151 R C -0.466 175.751 176.300 -0.137 0.000 0.943 151 R CA 0.265 56.350 56.100 -0.024 0.000 1.038 151 R CB -0.046 30.216 30.300 -0.062 0.000 0.957 151 R HN 0.605 nan 8.270 nan 0.000 0.484 152 H N 1.257 120.334 119.070 0.012 0.000 2.690 152 H HA 0.152 4.708 4.556 -0.000 0.000 0.280 152 H C 0.024 175.352 175.328 0.001 0.000 1.138 152 H CA -0.691 55.363 56.048 0.009 0.000 1.241 152 H CB 0.508 30.277 29.762 0.011 0.000 1.394 152 H HN 0.135 nan 8.280 nan 0.000 0.489 153 R N 0.000 120.538 120.500 0.064 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.125 56.100 0.041 0.000 0.921 153 R CB 0.000 30.309 30.300 0.015 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535