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 3kif_1_F DATA FIRST_RESID 11 DATA SEQUENCE SDNWMGRAKE IGNGGWDQFQ FLFFDPNGYL YAVSNDKLYK ASPPQSDTDN DATA SEQUENCE WIARATEIGS GGWSGFKFLF FHPNGYLYAV RGQRFYKALP PV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.708 174.600 0.181 0.000 1.055 11 S CA 0.000 58.283 58.200 0.139 0.000 1.107 11 S CB 0.000 63.239 63.200 0.064 0.000 0.593 12 D N 2.194 122.663 120.400 0.115 0.000 2.178 12 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 12 D C 1.533 177.887 176.300 0.091 0.000 0.974 12 D CA 1.677 55.735 54.000 0.096 0.000 0.841 12 D CB -0.342 40.493 40.800 0.059 0.000 0.953 12 D HN 0.849 nan 8.370 nan 0.000 0.478 13 N N -1.131 117.625 118.700 0.094 0.000 2.415 13 N HA -0.107 4.633 4.740 -0.000 0.000 0.176 13 N C 1.891 177.444 175.510 0.072 0.000 1.042 13 N CA -0.019 53.067 53.050 0.061 0.000 0.902 13 N CB -0.500 38.016 38.487 0.047 0.000 0.986 13 N HN 0.123 nan 8.380 nan 0.000 0.447 14 W N 1.637 122.933 121.300 -0.006 0.000 2.333 14 W HA -0.050 4.610 4.660 -0.000 0.000 0.316 14 W C 2.033 178.546 176.519 -0.011 0.000 1.215 14 W CA 1.650 58.990 57.345 -0.008 0.000 1.278 14 W CB -0.138 29.318 29.460 -0.008 0.000 1.154 14 W HN -0.007 nan 8.180 nan 0.000 0.486 15 M N 0.267 119.959 119.600 0.154 0.000 2.149 15 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 15 M C 2.300 178.496 176.300 -0.173 0.000 1.064 15 M CA 1.903 57.175 55.300 -0.047 0.000 1.102 15 M CB -1.242 31.432 32.600 0.124 0.000 1.369 15 M HN 0.275 nan 8.290 nan 0.000 0.408 16 G N 0.761 109.503 108.800 -0.097 0.000 2.440 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 16 G C 1.558 176.362 174.900 -0.160 0.000 1.154 16 G CA 0.635 45.676 45.100 -0.097 0.000 0.767 16 G HN 0.487 nan 8.290 nan 0.000 0.552 17 R N 0.495 120.855 120.500 -0.235 0.000 2.280 17 R HA 0.463 4.803 4.340 -0.000 0.000 0.195 17 R C 1.408 177.473 176.300 -0.392 0.000 0.935 17 R CA 0.279 56.223 56.100 -0.260 0.000 1.033 17 R CB 0.003 30.179 30.300 -0.206 0.000 0.964 17 R HN 0.300 nan 8.270 nan 0.000 0.489 18 A N 2.226 124.670 122.820 -0.627 0.000 2.429 18 A HA 0.079 4.399 4.320 -0.000 0.000 0.242 18 A C 0.028 177.408 177.584 -0.340 0.000 1.088 18 A CA -0.194 51.445 52.037 -0.662 0.000 0.784 18 A CB 0.230 18.645 19.000 -0.975 0.000 1.038 18 A HN 0.030 nan 8.150 nan 0.000 0.501 19 K N 0.836 121.084 120.400 -0.254 0.000 2.276 19 K HA 0.190 4.510 4.320 -0.000 0.000 0.285 19 K C -0.032 176.485 176.600 -0.138 0.000 1.062 19 K CA 0.185 56.377 56.287 -0.157 0.000 0.918 19 K CB 0.548 32.979 32.500 -0.114 0.000 1.055 19 K HN 0.645 nan 8.250 nan 0.000 0.477 20 E N 5.325 125.462 120.200 -0.105 0.000 2.104 20 E HA 0.065 4.415 4.350 -0.000 0.000 0.278 20 E C 0.266 176.828 176.600 -0.062 0.000 1.127 20 E CA -0.094 56.258 56.400 -0.080 0.000 0.897 20 E CB 0.104 29.776 29.700 -0.047 0.000 1.043 20 E HN 0.743 nan 8.360 nan 0.000 0.410 21 I N 1.384 121.897 120.570 -0.094 0.000 4.082 21 I HA 0.496 4.666 4.170 -0.000 0.000 0.337 21 I C 0.466 176.549 176.117 -0.057 0.000 1.352 21 I CA -0.541 60.713 61.300 -0.076 0.000 1.097 21 I CB 0.955 38.887 38.000 -0.114 0.000 1.048 21 I HN 0.362 nan 8.210 nan 0.000 0.393 22 G N 0.971 109.734 108.800 -0.061 0.000 2.746 22 G HA2 0.270 4.230 3.960 -0.000 0.000 0.297 22 G HA3 0.270 4.230 3.960 -0.000 0.000 0.297 22 G C -1.101 173.962 174.900 0.273 0.000 1.426 22 G CA -0.555 44.663 45.100 0.197 0.000 0.989 22 G HN 0.161 nan 8.290 nan 0.000 0.520 23 N N 0.261 119.204 118.700 0.406 0.000 2.143 23 N HA 0.346 5.086 4.740 -0.000 0.000 0.229 23 N C 0.352 176.004 175.510 0.237 0.000 1.294 23 N CA 0.172 53.377 53.050 0.258 0.000 0.883 23 N CB 0.953 39.530 38.487 0.149 0.000 1.148 23 N HN 0.879 nan 8.380 nan 0.000 0.511 24 G N -1.726 107.242 108.800 0.279 0.000 2.616 24 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 24 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 24 G C 0.223 175.119 174.900 -0.006 0.000 1.489 24 G CA 0.058 45.244 45.100 0.144 0.000 0.836 24 G HN 0.181 nan 8.290 nan 0.000 0.527 25 G N -1.082 107.688 108.800 -0.050 0.000 2.157 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 25 G C 0.874 175.596 174.900 -0.298 0.000 0.979 25 G CA 0.967 45.924 45.100 -0.237 0.000 0.650 25 G HN 0.824 nan 8.290 nan 0.000 0.529 26 W N 0.557 121.928 121.300 0.118 0.000 2.737 26 W HA 0.252 4.912 4.660 0.000 0.000 0.262 26 W C 1.886 178.532 176.519 0.211 0.000 1.282 26 W CA 0.707 58.211 57.345 0.265 0.000 1.386 26 W CB 0.110 29.691 29.460 0.202 0.000 1.099 26 W HN 0.113 nan 8.180 nan 0.000 0.621 27 D N 0.332 120.890 120.400 0.263 0.000 2.182 27 D HA -0.241 4.399 4.640 -0.000 0.000 0.201 27 D C 2.156 178.502 176.300 0.076 0.000 0.986 27 D CA 1.515 55.609 54.000 0.156 0.000 0.847 27 D CB -0.605 40.246 40.800 0.085 0.000 0.942 27 D HN 0.342 nan 8.370 nan 0.000 0.467 28 Q N 0.233 119.984 119.800 -0.081 0.000 2.436 28 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 28 Q C 0.089 175.996 176.000 -0.154 0.000 0.965 28 Q CA 0.201 55.898 55.803 -0.175 0.000 0.910 28 Q CB -0.222 28.334 28.738 -0.304 0.000 0.980 28 Q HN 0.127 nan 8.270 nan 0.000 0.491 29 F N 1.969 121.980 119.950 0.101 0.000 2.459 29 F HA 0.073 4.601 4.527 0.001 0.000 0.346 29 F C 1.671 177.535 175.800 0.106 0.000 1.128 29 F CA -0.135 57.955 58.000 0.150 0.000 1.268 29 F CB 0.719 39.848 39.000 0.215 0.000 1.161 29 F HN -0.024 nan 8.300 nan 0.000 0.583 30 Q N 1.440 121.430 119.800 0.318 0.000 2.250 30 Q HA 0.123 4.463 4.340 -0.000 0.000 0.200 30 Q C -0.467 175.376 176.000 -0.261 0.000 0.941 30 Q CA 0.961 56.771 55.803 0.012 0.000 0.872 30 Q CB 0.212 29.001 28.738 0.086 0.000 0.965 30 Q HN 0.478 nan 8.270 nan 0.000 0.480 31 F N -0.553 119.639 119.950 0.403 0.000 2.601 31 F HA 0.485 5.012 4.527 0.000 0.000 0.309 31 F C -0.819 175.255 175.800 0.456 0.000 1.089 31 F CA -1.160 57.086 58.000 0.410 0.000 0.940 31 F CB 1.881 41.144 39.000 0.438 0.000 1.273 31 F HN -0.239 nan 8.300 nan 0.000 0.450 32 L N 5.020 126.648 121.223 0.674 0.000 2.617 32 L HA 0.604 4.944 4.340 -0.000 0.000 0.259 32 L C -1.845 175.236 176.870 0.351 0.000 0.995 32 L CA -0.298 54.739 54.840 0.328 0.000 0.899 32 L CB 0.623 42.725 42.059 0.071 0.000 1.181 32 L HN 0.444 nan 8.230 nan 0.000 0.437 33 F N 1.773 121.749 119.950 0.043 0.000 2.685 33 F HA 0.737 5.264 4.527 -0.000 0.000 0.315 33 F C -1.511 174.321 175.800 0.052 0.000 1.126 33 F CA -1.684 56.370 58.000 0.089 0.000 0.950 33 F CB 0.815 39.972 39.000 0.263 0.000 1.360 33 F HN 0.062 nan 8.300 nan 0.000 0.469 34 F N 1.499 121.615 119.950 0.277 0.000 2.422 34 F HA 0.427 4.954 4.527 0.000 0.000 0.333 34 F C 0.298 176.183 175.800 0.141 0.000 1.095 34 F CA -0.435 57.665 58.000 0.166 0.000 1.038 34 F CB 1.189 40.257 39.000 0.114 0.000 1.156 34 F HN 0.670 nan 8.300 nan 0.000 0.483 35 D N 2.568 123.080 120.400 0.187 0.000 2.451 35 D HA 0.267 4.907 4.640 -0.000 0.000 0.259 35 D C -2.250 174.013 176.300 -0.063 0.000 1.201 35 D CA -1.991 51.750 54.000 -0.432 0.000 1.028 35 D CB 0.066 40.220 40.800 -1.077 0.000 1.095 35 D HN 0.155 nan 8.370 nan 0.000 0.539 36 P HA 0.008 nan 4.420 nan 0.000 0.226 36 P C 0.210 177.514 177.300 0.007 0.000 1.153 36 P CA 0.924 64.026 63.100 0.003 0.000 0.777 36 P CB -0.042 31.680 31.700 0.036 0.000 0.794 37 N N -1.168 117.557 118.700 0.041 0.000 2.398 37 N HA 0.128 4.868 4.740 -0.000 0.000 0.188 37 N C 1.008 176.520 175.510 0.004 0.000 1.122 37 N CA 0.500 53.598 53.050 0.081 0.000 0.866 37 N CB -0.097 38.528 38.487 0.230 0.000 0.970 37 N HN 0.071 nan 8.380 nan 0.000 0.462 38 G N 0.100 108.911 108.800 0.018 0.000 2.157 38 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 38 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 38 G C -0.394 174.552 174.900 0.077 0.000 0.979 38 G CA -0.358 44.712 45.100 -0.050 0.000 0.650 38 G HN 0.321 nan 8.290 nan 0.000 0.529 39 Y N -0.669 119.761 120.300 0.217 0.000 2.359 39 Y HA 0.556 5.106 4.550 -0.000 0.000 0.330 39 Y C 0.730 176.730 175.900 0.165 0.000 1.143 39 Y CA -0.869 57.322 58.100 0.153 0.000 1.318 39 Y CB 1.092 39.539 38.460 -0.021 0.000 1.234 39 Y HN 0.186 nan 8.280 nan 0.000 0.522 40 L N 4.619 125.904 121.223 0.103 0.000 2.305 40 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 40 L C -1.476 175.289 176.870 -0.176 0.000 1.085 40 L CA -0.788 53.915 54.840 -0.228 0.000 0.813 40 L CB -0.212 41.586 42.059 -0.434 0.000 1.157 40 L HN 0.413 nan 8.230 nan 0.000 0.436 41 Y N 3.585 123.653 120.300 -0.387 0.000 2.429 41 Y HA 0.798 5.348 4.550 -0.000 0.000 0.342 41 Y C 0.134 175.864 175.900 -0.284 0.000 1.004 41 Y CA -0.728 57.173 58.100 -0.331 0.000 1.075 41 Y CB 1.956 39.978 38.460 -0.730 0.000 1.214 41 Y HN 0.720 nan 8.280 nan 0.000 0.455 42 A N 1.726 124.681 122.820 0.224 0.000 2.449 42 A HA 0.797 5.117 4.320 -0.000 0.000 0.302 42 A C -1.819 176.105 177.584 0.566 0.000 1.048 42 A CA -0.725 51.449 52.037 0.228 0.000 0.708 42 A CB 1.187 20.054 19.000 -0.222 0.000 1.274 42 A HN 0.485 nan 8.150 nan 0.000 0.410 43 V N 1.578 121.915 119.914 0.704 0.000 2.398 43 V HA 0.748 4.867 4.120 -0.000 0.000 0.286 43 V C 0.255 176.786 176.094 0.729 0.000 1.026 43 V CA -0.164 62.562 62.300 0.710 0.000 0.868 43 V CB 1.376 33.672 31.823 0.789 0.000 0.982 43 V HN 0.973 nan 8.190 nan 0.000 0.443 44 S N 3.821 119.908 115.700 0.645 0.000 2.564 44 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 44 S C 0.006 174.821 174.600 0.358 0.000 1.124 44 S CA -0.686 57.771 58.200 0.429 0.000 0.869 44 S CB 1.176 64.564 63.200 0.314 0.000 1.105 44 S HN 0.840 nan 8.310 nan 0.000 0.472 45 N N 2.726 121.556 118.700 0.217 0.000 2.698 45 N HA -0.210 4.530 4.740 -0.000 0.000 0.258 45 N C -0.041 175.594 175.510 0.207 0.000 0.978 45 N CA 1.523 54.678 53.050 0.175 0.000 0.777 45 N CB -1.033 37.538 38.487 0.139 0.000 0.907 45 N HN 0.915 nan 8.380 nan 0.000 0.543 46 D N -1.751 118.795 120.400 0.244 0.000 3.070 46 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 46 D C -0.515 176.017 176.300 0.387 0.000 1.176 46 D CA 1.596 55.764 54.000 0.279 0.000 0.924 46 D CB -0.392 40.511 40.800 0.170 0.000 1.124 46 D HN 0.611 nan 8.370 nan 0.000 0.411 47 K N -0.274 120.328 120.400 0.337 0.000 2.207 47 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 47 K C -0.704 175.885 176.600 -0.019 0.000 0.941 47 K CA -1.141 55.236 56.287 0.150 0.000 0.825 47 K CB 1.950 34.401 32.500 -0.082 0.000 1.119 47 K HN -0.011 nan 8.250 nan 0.000 0.430 48 L N 3.654 124.614 121.223 -0.439 0.000 2.265 48 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 48 L C -1.520 175.065 176.870 -0.475 0.000 1.058 48 L CA 0.055 54.600 54.840 -0.491 0.000 0.809 48 L CB 0.053 41.441 42.059 -1.119 0.000 1.179 48 L HN 0.448 nan 8.230 nan 0.000 0.429 49 Y N 4.314 124.611 120.300 -0.004 0.000 2.468 49 Y HA 0.630 5.180 4.550 -0.000 0.000 0.342 49 Y C -0.116 175.713 175.900 -0.118 0.000 1.021 49 Y CA -0.632 57.438 58.100 -0.052 0.000 1.079 49 Y CB 1.745 40.208 38.460 0.005 0.000 1.226 49 Y HN 0.531 nan 8.280 nan 0.000 0.460 50 K N 1.716 122.055 120.400 -0.102 0.000 2.498 50 K HA 0.944 5.264 4.320 -0.000 0.000 0.254 50 K C -1.938 174.562 176.600 -0.167 0.000 0.933 50 K CA -0.645 55.434 56.287 -0.346 0.000 0.806 50 K CB 2.145 34.224 32.500 -0.702 0.000 1.301 50 K HN 0.838 nan 8.250 nan 0.000 0.432 51 A N 1.292 124.139 122.820 0.044 0.000 2.571 51 A HA 0.354 4.674 4.320 -0.000 0.000 0.296 51 A C -1.135 176.722 177.584 0.455 0.000 1.005 51 A CA -0.537 51.611 52.037 0.185 0.000 0.682 51 A CB 0.546 19.425 19.000 -0.202 0.000 1.292 51 A HN 0.901 nan 8.150 nan 0.000 0.420 52 S N 1.800 117.712 115.700 0.353 0.000 2.572 52 S HA 0.593 5.063 4.470 -0.000 0.000 0.279 52 S C -2.184 172.614 174.600 0.331 0.000 1.341 52 S CA -0.661 57.645 58.200 0.176 0.000 1.043 52 S CB 0.147 63.364 63.200 0.028 0.000 0.887 52 S HN 0.606 nan 8.310 nan 0.000 0.516 53 P HA 0.266 nan 4.420 nan 0.000 0.271 53 P C -2.436 174.936 177.300 0.120 0.000 1.218 53 P CA -1.394 61.749 63.100 0.072 0.000 0.780 53 P CB -0.716 31.056 31.700 0.121 0.000 0.901 54 P HA 0.067 nan 4.420 nan 0.000 0.269 54 P C 0.307 177.643 177.300 0.059 0.000 1.215 54 P CA 0.218 63.415 63.100 0.162 0.000 0.780 54 P CB 0.692 32.507 31.700 0.193 0.000 0.898 55 Q N -0.433 119.407 119.800 0.066 0.000 2.246 55 Q HA 0.156 4.496 4.340 -0.000 0.000 0.222 55 Q C 0.531 176.543 176.000 0.020 0.000 0.851 55 Q CA 0.397 56.215 55.803 0.026 0.000 0.945 55 Q CB 0.513 29.265 28.738 0.023 0.000 1.122 55 Q HN 0.671 nan 8.270 nan 0.000 0.508 56 S N -1.487 114.240 115.700 0.046 0.000 2.565 56 S HA 0.252 4.721 4.470 -0.000 0.000 0.269 56 S C -0.033 174.611 174.600 0.074 0.000 1.153 56 S CA -0.589 57.635 58.200 0.039 0.000 0.835 56 S CB 1.303 64.523 63.200 0.033 0.000 1.122 56 S HN -0.201 nan 8.310 nan 0.000 0.462 57 D N 1.791 122.229 120.400 0.064 0.000 2.244 57 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 57 D C 1.855 178.223 176.300 0.113 0.000 1.006 57 D CA 2.480 56.536 54.000 0.094 0.000 0.888 57 D CB -0.375 40.463 40.800 0.064 0.000 0.912 57 D HN 0.840 nan 8.370 nan 0.000 0.452 58 T N -2.676 111.931 114.554 0.089 0.000 3.107 58 T HA 0.006 4.356 4.350 -0.000 0.000 0.249 58 T C 0.415 175.172 174.700 0.096 0.000 1.096 58 T CA -0.376 61.773 62.100 0.081 0.000 1.012 58 T CB 0.297 69.198 68.868 0.055 0.000 0.977 58 T HN -0.152 nan 8.240 nan 0.000 0.527 59 D N 2.355 122.835 120.400 0.132 0.000 2.313 59 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 59 D C -0.489 175.937 176.300 0.210 0.000 1.142 59 D CA -0.476 53.617 54.000 0.155 0.000 0.847 59 D CB 0.361 41.267 40.800 0.177 0.000 1.082 59 D HN 0.080 nan 8.370 nan 0.000 0.480 60 N N 4.605 123.389 118.700 0.140 0.000 2.807 60 N HA -0.020 4.720 4.740 -0.000 0.000 0.259 60 N C 0.732 176.304 175.510 0.104 0.000 1.149 60 N CA -0.343 52.777 53.050 0.116 0.000 1.042 60 N CB -0.118 38.392 38.487 0.039 0.000 1.367 60 N HN 0.623 nan 8.380 nan 0.000 0.516 61 W N 4.306 125.644 121.300 0.064 0.000 2.358 61 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 61 W C 1.689 178.187 176.519 -0.034 0.000 1.208 61 W CA 0.655 58.046 57.345 0.076 0.000 1.274 61 W CB -0.080 29.547 29.460 0.278 0.000 1.138 61 W HN 0.445 nan 8.180 nan 0.000 0.515 62 I N 1.364 121.897 120.570 -0.062 0.000 2.394 62 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 62 I C 2.375 178.265 176.117 -0.378 0.000 1.136 62 I CA 1.758 62.861 61.300 -0.327 0.000 1.425 62 I CB -1.190 36.706 38.000 -0.174 0.000 1.079 62 I HN 0.073 nan 8.210 nan 0.000 0.425 63 A N 1.179 123.861 122.820 -0.230 0.000 1.908 63 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 63 A C 2.332 179.789 177.584 -0.211 0.000 1.181 63 A CA 1.978 53.910 52.037 -0.176 0.000 0.627 63 A CB -0.592 18.348 19.000 -0.099 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.445 64 R N -0.384 119.944 120.500 -0.287 0.000 2.246 64 R HA 0.434 4.774 4.340 -0.000 0.000 0.199 64 R C 0.939 177.041 176.300 -0.330 0.000 0.984 64 R CA 0.436 56.386 56.100 -0.251 0.000 1.015 64 R CB -0.490 29.695 30.300 -0.192 0.000 0.930 64 R HN 0.351 nan 8.270 nan 0.000 0.475 65 A N 1.928 124.414 122.820 -0.558 0.000 2.498 65 A HA 0.186 4.506 4.320 -0.000 0.000 0.239 65 A C -0.079 177.394 177.584 -0.185 0.000 1.068 65 A CA 0.077 51.767 52.037 -0.579 0.000 0.766 65 A CB 0.298 18.622 19.000 -1.125 0.000 1.003 65 A HN 0.171 nan 8.150 nan 0.000 0.497 66 T N 2.394 116.869 114.554 -0.131 0.000 2.780 66 T HA 0.245 4.595 4.350 -0.000 0.000 0.294 66 T C 0.267 174.933 174.700 -0.056 0.000 0.949 66 T CA -0.181 61.874 62.100 -0.074 0.000 1.074 66 T CB 0.610 69.413 68.868 -0.108 0.000 0.910 66 T HN 0.722 nan 8.240 nan 0.000 0.501 67 E N 3.196 123.349 120.200 -0.078 0.000 2.324 67 E HA 0.147 4.497 4.350 -0.000 0.000 0.271 67 E C 0.621 177.090 176.600 -0.219 0.000 1.028 67 E CA -0.173 56.040 56.400 -0.312 0.000 0.890 67 E CB 0.292 29.822 29.700 -0.284 0.000 1.004 67 E HN 0.767 nan 8.360 nan 0.000 0.431 68 I N 1.165 121.578 120.570 -0.261 0.000 4.403 68 I HA 0.461 4.631 4.170 -0.000 0.000 0.331 68 I C 0.505 176.531 176.117 -0.151 0.000 1.327 68 I CA -0.499 60.699 61.300 -0.170 0.000 1.175 68 I CB 1.108 39.021 38.000 -0.145 0.000 1.165 68 I HN 0.364 nan 8.210 nan 0.000 0.413 69 G N 0.974 109.624 108.800 -0.250 0.000 2.707 69 G HA2 0.453 4.413 3.960 -0.000 0.000 0.299 69 G HA3 0.453 4.413 3.960 -0.000 0.000 0.299 69 G C 0.222 175.232 174.900 0.184 0.000 1.442 69 G CA 0.170 45.268 45.100 -0.004 0.000 1.009 69 G HN 0.136 nan 8.290 nan 0.000 0.515 70 S N 1.394 117.305 115.700 0.351 0.000 2.421 70 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 70 S C 1.153 175.892 174.600 0.231 0.000 1.035 70 S CA 0.528 58.840 58.200 0.186 0.000 0.953 70 S CB 0.459 63.723 63.200 0.107 0.000 0.810 70 S HN 1.258 nan 8.310 nan 0.000 0.497 71 G N -1.848 107.112 108.800 0.268 0.000 2.692 71 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 71 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 71 G C 0.376 175.247 174.900 -0.047 0.000 1.423 71 G CA -0.175 45.014 45.100 0.148 0.000 0.843 71 G HN 1.085 nan 8.290 nan 0.000 0.486 72 G N -1.217 107.531 108.800 -0.087 0.000 2.213 72 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 72 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 72 G C 1.000 175.723 174.900 -0.295 0.000 0.992 72 G CA 0.710 45.626 45.100 -0.306 0.000 0.632 72 G HN 0.685 nan 8.290 nan 0.000 0.511 73 W N 1.758 123.156 121.300 0.162 0.000 2.525 73 W HA 0.273 4.933 4.660 -0.000 0.000 0.259 73 W C 2.394 179.139 176.519 0.376 0.000 1.253 73 W CA 1.185 58.734 57.345 0.341 0.000 1.262 73 W CB -0.008 29.642 29.460 0.316 0.000 1.122 73 W HN 0.292 nan 8.180 nan 0.000 0.607 74 S N -0.367 115.554 115.700 0.368 0.000 2.489 74 S HA -0.004 4.465 4.470 -0.000 0.000 0.228 74 S C 1.995 176.714 174.600 0.199 0.000 0.995 74 S CA 0.985 59.373 58.200 0.314 0.000 0.934 74 S CB -0.386 62.929 63.200 0.192 0.000 0.771 74 S HN 0.417 nan 8.310 nan 0.000 0.522 75 G N 0.413 109.210 108.800 -0.004 0.000 2.712 75 G HA2 0.132 4.092 3.960 -0.000 0.000 0.212 75 G HA3 0.132 4.092 3.960 -0.000 0.000 0.212 75 G C 0.087 174.846 174.900 -0.235 0.000 1.142 75 G CA -0.139 44.843 45.100 -0.197 0.000 0.789 75 G HN 0.345 nan 8.290 nan 0.000 0.535 76 F N 0.108 120.150 119.950 0.153 0.000 2.410 76 F HA 0.387 4.914 4.527 0.000 0.000 0.348 76 F C 1.418 177.359 175.800 0.236 0.000 1.106 76 F CA -0.874 57.216 58.000 0.149 0.000 1.163 76 F CB 1.965 41.013 39.000 0.079 0.000 1.129 76 F HN -0.086 nan 8.300 nan 0.000 0.516 77 K N 2.229 122.791 120.400 0.270 0.000 2.062 77 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 77 K C -0.371 176.171 176.600 -0.097 0.000 1.051 77 K CA 1.207 57.501 56.287 0.012 0.000 0.941 77 K CB 0.164 32.539 32.500 -0.207 0.000 0.719 77 K HN 0.409 nan 8.250 nan 0.000 0.440 78 F N 0.296 120.460 119.950 0.357 0.000 2.546 78 F HA 0.485 5.013 4.527 0.000 0.000 0.320 78 F C -0.872 174.957 175.800 0.048 0.000 1.076 78 F CA -1.218 56.947 58.000 0.274 0.000 0.928 78 F CB 1.895 41.030 39.000 0.224 0.000 1.189 78 F HN -0.201 nan 8.300 nan 0.000 0.465 79 L N 5.313 126.500 121.223 -0.059 0.000 2.555 79 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 79 L C -1.633 174.894 176.870 -0.571 0.000 0.972 79 L CA -0.499 54.024 54.840 -0.528 0.000 0.876 79 L CB 0.949 42.273 42.059 -1.225 0.000 1.216 79 L HN 0.493 nan 8.230 nan 0.000 0.415 80 F N 2.274 121.909 119.950 -0.526 0.000 2.741 80 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 80 F C -1.868 173.843 175.800 -0.148 0.000 1.149 80 F CA -1.509 56.261 58.000 -0.382 0.000 0.930 80 F CB 0.752 39.654 39.000 -0.163 0.000 1.312 80 F HN 0.125 nan 8.300 nan 0.000 0.450 81 F N 2.235 122.302 119.950 0.195 0.000 2.408 81 F HA 0.351 4.877 4.527 -0.000 0.000 0.344 81 F C 0.626 176.540 175.800 0.190 0.000 1.112 81 F CA -0.359 57.745 58.000 0.174 0.000 1.096 81 F CB 0.614 39.744 39.000 0.217 0.000 1.129 81 F HN 0.645 nan 8.300 nan 0.000 0.486 82 H N 6.044 125.293 119.070 0.298 0.000 2.629 82 H HA 0.159 4.715 4.556 -0.000 0.000 0.357 82 H C -1.721 173.759 175.328 0.253 0.000 1.121 82 H CA -1.976 54.179 56.048 0.178 0.000 1.406 82 H CB 1.637 31.504 29.762 0.176 0.000 1.456 82 H HN 0.320 nan 8.280 nan 0.000 0.579 83 P HA -0.203 nan 4.420 nan 0.000 0.218 83 P C 0.538 178.047 177.300 0.348 0.000 1.146 83 P CA 1.640 64.877 63.100 0.228 0.000 0.820 83 P CB 0.096 31.843 31.700 0.077 0.000 0.778 84 N N -1.402 117.657 118.700 0.599 0.000 2.370 84 N HA 0.134 4.874 4.740 -0.000 0.000 0.198 84 N C 1.225 176.902 175.510 0.277 0.000 1.156 84 N CA 0.596 53.846 53.050 0.333 0.000 0.839 84 N CB -0.819 37.795 38.487 0.211 0.000 0.989 84 N HN 0.195 nan 8.380 nan 0.000 0.468 85 G N -1.558 107.432 108.800 0.317 0.000 2.195 85 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 85 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 85 G C -0.399 174.702 174.900 0.335 0.000 0.984 85 G CA 0.016 45.256 45.100 0.233 0.000 0.633 85 G HN 0.401 nan 8.290 nan 0.000 0.525 86 Y N -0.395 120.081 120.300 0.293 0.000 2.411 86 Y HA 0.513 5.063 4.550 -0.000 0.000 0.333 86 Y C 0.711 176.724 175.900 0.188 0.000 1.186 86 Y CA -0.477 57.735 58.100 0.187 0.000 1.381 86 Y CB 1.041 39.525 38.460 0.041 0.000 1.273 86 Y HN 0.181 nan 8.280 nan 0.000 0.546 87 L N 5.146 126.347 121.223 -0.036 0.000 2.260 87 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 87 L C -1.488 175.178 176.870 -0.339 0.000 1.057 87 L CA -0.668 53.885 54.840 -0.479 0.000 0.811 87 L CB -0.567 41.143 42.059 -0.583 0.000 1.184 87 L HN 0.385 nan 8.230 nan 0.000 0.429 88 Y N 3.874 123.801 120.300 -0.622 0.000 2.323 88 Y HA 0.736 5.286 4.550 -0.000 0.000 0.331 88 Y C 0.407 176.005 175.900 -0.504 0.000 1.092 88 Y CA -0.334 57.409 58.100 -0.595 0.000 1.150 88 Y CB 1.714 39.675 38.460 -0.831 0.000 1.200 88 Y HN 0.720 nan 8.280 nan 0.000 0.472 89 A N 2.009 124.839 122.820 0.016 0.000 2.539 89 A HA 0.809 5.129 4.320 -0.000 0.000 0.296 89 A C -1.843 176.076 177.584 0.559 0.000 1.073 89 A CA -0.727 51.361 52.037 0.085 0.000 0.700 89 A CB 1.307 19.991 19.000 -0.527 0.000 1.296 89 A HN 0.457 nan 8.150 nan 0.000 0.405 90 V N 1.836 122.106 119.914 0.594 0.000 2.409 90 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 90 V C 0.110 176.536 176.094 0.553 0.000 1.020 90 V CA -0.397 62.237 62.300 0.557 0.000 0.848 90 V CB 1.356 33.434 31.823 0.426 0.000 0.990 90 V HN 0.866 nan 8.190 nan 0.000 0.430 91 R N 3.214 124.023 120.500 0.515 0.000 2.437 91 R HA 0.624 4.964 4.340 -0.000 0.000 0.310 91 R C 0.926 177.330 176.300 0.174 0.000 0.955 91 R CA 0.616 56.870 56.100 0.258 0.000 0.851 91 R CB 1.517 31.885 30.300 0.113 0.000 1.161 91 R HN 0.980 nan 8.270 nan 0.000 0.446 92 G N 3.046 111.894 108.800 0.080 0.000 2.651 92 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.315 92 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.315 92 G C 0.227 175.172 174.900 0.074 0.000 1.258 92 G CA 0.806 45.939 45.100 0.055 0.000 1.002 92 G HN 0.621 nan 8.290 nan 0.000 0.551 93 Q N 0.975 120.813 119.800 0.063 0.000 2.403 93 Q HA 0.406 4.745 4.340 -0.000 0.000 0.203 93 Q C 1.316 177.347 176.000 0.053 0.000 0.932 93 Q CA 0.794 56.627 55.803 0.049 0.000 0.945 93 Q CB 0.162 28.919 28.738 0.033 0.000 1.045 93 Q HN 0.604 nan 8.270 nan 0.000 0.511 94 R N -0.063 120.489 120.500 0.087 0.000 2.664 94 R HA 0.505 4.845 4.340 -0.000 0.000 0.286 94 R C -1.203 175.107 176.300 0.017 0.000 0.967 94 R CA -0.705 55.397 56.100 0.003 0.000 0.933 94 R CB 1.185 31.477 30.300 -0.014 0.000 1.146 94 R HN -0.004 nan 8.270 nan 0.000 0.468 95 F N 2.876 122.591 119.950 -0.392 0.000 2.458 95 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 95 F C -1.071 174.404 175.800 -0.541 0.000 1.114 95 F CA -1.398 56.450 58.000 -0.253 0.000 0.987 95 F CB 0.797 39.752 39.000 -0.076 0.000 1.130 95 F HN 0.433 nan 8.300 nan 0.000 0.458 96 Y N 2.487 122.863 120.300 0.126 0.000 2.677 96 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 96 Y C -0.882 174.718 175.900 -0.501 0.000 1.154 96 Y CA -1.192 56.799 58.100 -0.182 0.000 1.070 96 Y CB 2.193 40.628 38.460 -0.042 0.000 1.294 96 Y HN 0.483 nan 8.280 nan 0.000 0.475 97 K N 0.554 120.772 120.400 -0.304 0.000 2.572 97 K HA 0.953 5.273 4.320 -0.000 0.000 0.263 97 K C -2.009 174.457 176.600 -0.224 0.000 0.932 97 K CA -0.697 55.241 56.287 -0.582 0.000 0.838 97 K CB 2.385 34.183 32.500 -1.171 0.000 1.366 97 K HN 1.009 nan 8.250 nan 0.000 0.425 98 A N 2.193 124.969 122.820 -0.074 0.000 2.522 98 A HA 0.435 4.755 4.320 -0.000 0.000 0.291 98 A C -1.527 176.042 177.584 -0.025 0.000 1.039 98 A CA -1.061 51.018 52.037 0.070 0.000 0.643 98 A CB 0.619 19.615 19.000 -0.006 0.000 1.310 98 A HN 0.628 nan 8.150 nan 0.000 0.436 99 L N 1.951 123.064 121.223 -0.184 0.000 2.499 99 L HA 0.245 4.585 4.340 -0.000 0.000 0.281 99 L C -1.484 175.335 176.870 -0.086 0.000 1.234 99 L CA -1.047 53.637 54.840 -0.259 0.000 0.839 99 L CB 0.219 42.133 42.059 -0.241 0.000 1.104 99 L HN 0.587 nan 8.230 nan 0.000 0.500 100 P HA 0.151 nan 4.420 nan 0.000 0.272 100 P C -2.492 174.828 177.300 0.034 0.000 1.240 100 P CA -1.016 62.102 63.100 0.031 0.000 0.791 100 P CB -0.438 31.370 31.700 0.180 0.000 0.978 101 P HA 0.162 nan 4.420 nan 0.000 0.282 101 P C -1.618 175.687 177.300 0.009 0.000 1.286 101 P CA -0.445 62.682 63.100 0.045 0.000 0.777 101 P CB 1.095 32.839 31.700 0.072 0.000 1.184 102 V N 0.000 119.912 119.914 -0.004 0.000 2.409 102 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 102 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 102 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556