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 3gxw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHXHRVINHP YYFPFNGKQA EDYLRSKERG DFVIRQSSRG DDHLAITWKL DATA SEQUENCE DKDLFQHVDI QEXXXXXXXX XGKVLVVEGQ RYHDLDQIIV EYLQNKIRLL DATA SEQUENCE N 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.438 174.600 -0.270 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 6 R N 0.773 121.031 120.500 -0.403 0.000 2.307 6 R HA 0.222 4.578 4.340 0.027 0.000 0.200 6 R C 1.874 178.076 176.300 -0.164 0.000 0.893 6 R CA 0.757 56.694 56.100 -0.272 0.000 1.042 6 R CB 1.012 31.127 30.300 -0.309 0.000 1.059 6 R HN 0.058 nan 8.270 nan 0.000 0.530 7 V N 2.943 122.747 119.914 -0.182 0.000 2.626 7 V HA -0.150 3.986 4.120 0.027 0.000 0.252 7 V C 1.956 177.788 176.094 -0.438 0.000 1.067 7 V CA 1.618 63.803 62.300 -0.190 0.000 1.081 7 V CB -0.281 31.439 31.823 -0.172 0.000 0.686 7 V HN 0.365 nan 8.190 nan 0.000 0.468 8 I N -1.512 118.698 120.570 -0.600 0.000 2.700 8 I HA -0.143 4.043 4.170 0.027 0.000 0.261 8 I C 1.605 177.543 176.117 -0.300 0.000 1.219 8 I CA 2.117 62.939 61.300 -0.798 0.000 1.463 8 I CB -0.803 36.920 38.000 -0.460 0.000 1.092 8 I HN 0.332 nan 8.210 nan 0.000 0.452 9 N N -0.721 117.878 118.700 -0.169 0.000 2.236 9 N HA 0.051 4.807 4.740 0.027 0.000 0.196 9 N C 0.338 175.818 175.510 -0.049 0.000 1.114 9 N CA -0.188 52.810 53.050 -0.087 0.000 0.859 9 N CB 0.146 38.585 38.487 -0.080 0.000 0.982 9 N HN 0.335 nan 8.380 nan 0.000 0.493 10 H N 1.360 120.389 119.070 -0.068 0.000 2.683 10 H HA 0.088 4.659 4.556 0.026 0.000 0.339 10 H C -1.630 173.686 175.328 -0.020 0.000 1.081 10 H CA -1.310 54.737 56.048 -0.003 0.000 1.432 10 H CB 1.480 31.273 29.762 0.051 0.000 1.462 10 H HN -0.014 nan 8.280 nan 0.000 0.557 11 P HA -0.164 nan 4.420 nan 0.000 0.217 11 P C 0.444 177.670 177.300 -0.124 0.000 1.148 11 P CA 1.418 64.455 63.100 -0.105 0.000 0.828 11 P CB -0.018 31.616 31.700 -0.111 0.000 0.783 12 Y N -3.771 116.688 120.300 0.265 0.000 2.466 12 Y HA 0.112 4.677 4.550 0.025 0.000 0.272 12 Y C 0.867 176.801 175.900 0.057 0.000 1.169 12 Y CA -0.364 57.820 58.100 0.140 0.000 1.285 12 Y CB -0.598 37.959 38.460 0.161 0.000 1.078 12 Y HN -0.056 nan 8.280 nan 0.000 0.523 13 Y N 0.453 120.697 120.300 -0.093 0.000 2.304 13 Y HA 0.431 4.990 4.550 0.015 0.000 0.328 13 Y C -1.254 174.310 175.900 -0.560 0.000 1.123 13 Y CA -1.206 56.804 58.100 -0.151 0.000 1.218 13 Y CB 0.207 38.610 38.460 -0.095 0.000 1.207 13 Y HN -0.110 nan 8.280 nan 0.000 0.495 14 F N 6.633 125.924 119.950 -1.098 0.000 2.565 14 F HA 0.393 4.932 4.527 0.019 0.000 0.313 14 F C -2.059 172.926 175.800 -1.358 0.000 1.091 14 F CA -2.284 54.973 58.000 -1.238 0.000 0.915 14 F CB 2.181 40.322 39.000 -1.432 0.000 1.208 14 F HN 0.399 nan 8.300 nan 0.000 0.453 15 P HA 0.128 nan 4.420 nan 0.000 0.220 15 P C -1.002 176.200 177.300 -0.164 0.000 1.778 15 P CA 0.296 63.156 63.100 -0.399 0.000 0.912 15 P CB -0.535 31.058 31.700 -0.179 0.000 1.861 16 F N 1.248 121.123 119.950 -0.125 0.000 2.523 16 F HA 0.350 4.885 4.527 0.013 0.000 0.329 16 F C 1.141 176.907 175.800 -0.058 0.000 1.061 16 F CA -1.558 56.389 58.000 -0.089 0.000 0.967 16 F CB 0.599 39.525 39.000 -0.124 0.000 1.218 16 F HN -0.016 nan 8.300 nan 0.000 0.480 17 N N -0.512 118.287 118.700 0.164 0.000 2.448 17 N HA 0.412 5.168 4.740 0.027 0.000 0.274 17 N C 1.057 176.601 175.510 0.057 0.000 1.239 17 N CA -0.252 52.843 53.050 0.075 0.000 0.982 17 N CB -0.037 38.467 38.487 0.029 0.000 1.199 17 N HN 0.606 nan 8.380 nan 0.000 0.576 18 G N -0.481 108.326 108.800 0.011 0.000 2.446 18 G HA2 -0.354 3.622 3.960 0.027 0.000 0.217 18 G HA3 -0.354 3.622 3.960 0.027 0.000 0.217 18 G C 1.219 176.112 174.900 -0.011 0.000 1.168 18 G CA 0.987 46.093 45.100 0.010 0.000 0.771 18 G HN 0.691 nan 8.290 nan 0.000 0.551 19 K N 0.116 120.471 120.400 -0.075 0.000 2.057 19 K HA -0.108 4.228 4.320 0.027 0.000 0.207 19 K C 2.638 179.127 176.600 -0.186 0.000 1.049 19 K CA 1.442 57.661 56.287 -0.114 0.000 0.931 19 K CB -0.201 32.244 32.500 -0.091 0.000 0.714 19 K HN 0.397 nan 8.250 nan 0.000 0.440 20 Q N -0.240 119.440 119.800 -0.199 0.000 2.170 20 Q HA -0.122 4.234 4.340 0.027 0.000 0.203 20 Q C 2.050 177.697 176.000 -0.589 0.000 0.976 20 Q CA 1.401 56.968 55.803 -0.393 0.000 0.858 20 Q CB -0.106 28.403 28.738 -0.382 0.000 0.907 20 Q HN 0.406 nan 8.270 nan 0.000 0.433 21 A N 1.327 123.950 122.820 -0.328 0.000 1.898 21 A HA -0.216 4.120 4.320 0.027 0.000 0.216 21 A C 1.833 179.224 177.584 -0.321 0.000 1.181 21 A CA 1.346 53.258 52.037 -0.208 0.000 0.620 21 A CB -0.321 18.701 19.000 0.038 0.000 0.819 21 A HN 0.310 nan 8.150 nan 0.000 0.442 22 E N -0.137 119.792 120.200 -0.452 0.000 2.110 22 E HA -0.187 4.179 4.350 0.027 0.000 0.193 22 E C 1.384 177.587 176.600 -0.661 0.000 0.988 22 E CA 1.175 56.989 56.400 -0.976 0.000 0.804 22 E CB -0.222 28.917 29.700 -0.934 0.000 0.745 22 E HN 0.522 nan 8.360 nan 0.000 0.458 23 D N 0.063 120.232 120.400 -0.385 0.000 2.144 23 D HA -0.163 4.493 4.640 0.027 0.000 0.199 23 D C 1.685 177.858 176.300 -0.212 0.000 0.984 23 D CA 0.853 54.705 54.000 -0.246 0.000 0.834 23 D CB -0.330 40.339 40.800 -0.218 0.000 0.955 23 D HN 0.191 nan 8.370 nan 0.000 0.465 24 Y N 1.186 121.234 120.300 -0.420 0.000 2.181 24 Y HA -0.085 4.485 4.550 0.032 0.000 0.288 24 Y C 2.005 177.775 175.900 -0.215 0.000 1.146 24 Y CA 1.266 59.149 58.100 -0.362 0.000 1.164 24 Y CB -0.272 37.877 38.460 -0.519 0.000 0.982 24 Y HN -0.087 nan 8.280 nan 0.000 0.515 25 L N -0.181 120.934 121.223 -0.179 0.000 2.478 25 L HA -0.051 4.305 4.340 0.027 0.000 0.223 25 L C 2.517 179.423 176.870 0.061 0.000 1.140 25 L CA 0.620 55.414 54.840 -0.077 0.000 0.842 25 L CB -0.463 41.643 42.059 0.079 0.000 0.953 25 L HN 0.130 nan 8.230 nan 0.000 0.452 26 R N 0.719 121.242 120.500 0.039 0.000 2.103 26 R HA -0.190 4.166 4.340 0.027 0.000 0.242 26 R C 2.325 178.647 176.300 0.037 0.000 1.142 26 R CA 1.968 58.159 56.100 0.150 0.000 0.960 26 R CB -0.068 30.285 30.300 0.087 0.000 0.858 26 R HN 0.428 nan 8.270 nan 0.000 0.439 27 S N -0.291 115.374 115.700 -0.057 0.000 2.593 27 S HA 0.133 4.619 4.470 0.027 0.000 0.217 27 S C 0.276 174.829 174.600 -0.078 0.000 0.966 27 S CA -0.312 57.847 58.200 -0.070 0.000 0.914 27 S CB 0.215 63.355 63.200 -0.099 0.000 0.776 27 S HN 0.020 nan 8.310 nan 0.000 0.523 28 K N 1.803 122.152 120.400 -0.084 0.000 2.117 28 K HA 0.420 4.756 4.320 0.027 0.000 0.240 28 K C 0.195 176.801 176.600 0.010 0.000 1.031 28 K CA -0.423 55.828 56.287 -0.061 0.000 0.909 28 K CB 0.341 32.792 32.500 -0.082 0.000 1.097 28 K HN 0.227 nan 8.250 nan 0.000 0.492 29 E N 1.031 121.251 120.200 0.033 0.000 2.374 29 E HA 0.025 4.391 4.350 0.027 0.000 0.260 29 E C -0.266 176.396 176.600 0.103 0.000 1.101 29 E CA -0.135 56.300 56.400 0.059 0.000 0.907 29 E CB 0.613 30.352 29.700 0.065 0.000 1.014 29 E HN 0.298 nan 8.360 nan 0.000 0.427 30 R N 1.634 122.191 120.500 0.096 0.000 2.538 30 R HA 0.154 4.510 4.340 0.027 0.000 0.282 30 R C 0.646 177.078 176.300 0.220 0.000 1.009 30 R CA 1.332 57.511 56.100 0.132 0.000 1.063 30 R CB -0.328 30.029 30.300 0.095 0.000 0.945 30 R HN 0.787 nan 8.270 nan 0.000 0.414 31 G N 2.791 111.801 108.800 0.351 0.000 2.217 31 G HA2 -0.261 3.715 3.960 0.027 0.000 0.246 31 G HA3 -0.261 3.715 3.960 0.027 0.000 0.246 31 G C 0.007 175.218 174.900 0.518 0.000 0.990 31 G CA 0.207 45.588 45.100 0.468 0.000 0.627 31 G HN 0.710 nan 8.290 nan 0.000 0.522 32 D N 0.616 121.260 120.400 0.408 0.000 2.382 32 D HA 0.569 5.225 4.640 0.027 0.000 0.240 32 D C 0.529 177.142 176.300 0.521 0.000 1.146 32 D CA 0.689 54.915 54.000 0.375 0.000 0.897 32 D CB 0.287 41.205 40.800 0.196 0.000 1.197 32 D HN 0.624 nan 8.370 nan 0.000 0.432 33 F N -0.347 119.803 119.950 0.333 0.000 2.779 33 F HA 0.614 5.155 4.527 0.024 0.000 0.316 33 F C -1.326 174.687 175.800 0.354 0.000 1.164 33 F CA -1.140 57.037 58.000 0.296 0.000 0.924 33 F CB 0.830 39.934 39.000 0.174 0.000 1.348 33 F HN 0.156 nan 8.300 nan 0.000 0.467 34 V N -0.223 119.946 119.914 0.424 0.000 3.114 34 V HA 0.736 4.872 4.120 0.027 0.000 0.308 34 V C -1.446 174.873 176.094 0.374 0.000 1.168 34 V CA -0.932 61.600 62.300 0.387 0.000 1.015 34 V CB 1.953 33.899 31.823 0.205 0.000 1.050 34 V HN 0.869 nan 8.190 nan 0.000 0.433 35 I N 2.983 123.751 120.570 0.330 0.000 2.441 35 I HA 0.770 4.956 4.170 0.027 0.000 0.295 35 I C 0.158 176.343 176.117 0.113 0.000 0.994 35 I CA -0.296 61.136 61.300 0.221 0.000 1.144 35 I CB 1.689 39.825 38.000 0.227 0.000 1.314 35 I HN 1.092 nan 8.210 nan 0.000 0.445 36 R N 3.524 124.098 120.500 0.123 0.000 2.795 36 R HA 0.530 4.886 4.340 0.027 0.000 0.268 36 R C -1.020 175.396 176.300 0.193 0.000 1.041 36 R CA -0.991 55.135 56.100 0.043 0.000 0.927 36 R CB 1.273 31.590 30.300 0.028 0.000 1.235 36 R HN 0.317 nan 8.270 nan 0.000 0.463 37 Q N 0.729 120.651 119.800 0.204 0.000 2.454 37 Q HA 0.235 4.591 4.340 0.027 0.000 0.247 37 Q C -0.541 175.538 176.000 0.132 0.000 1.028 37 Q CA 0.200 56.117 55.803 0.191 0.000 0.910 37 Q CB 1.318 30.158 28.738 0.170 0.000 1.276 37 Q HN 0.610 nan 8.270 nan 0.000 0.489 38 S N -0.636 115.136 115.700 0.119 0.000 2.575 38 S HA 0.221 4.707 4.470 0.027 0.000 0.278 38 S C 0.368 174.996 174.600 0.047 0.000 1.139 38 S CA -0.316 57.935 58.200 0.084 0.000 0.954 38 S CB 0.897 64.160 63.200 0.106 0.000 1.054 38 S HN 0.550 nan 8.310 nan 0.000 0.483 39 S N 4.243 119.949 115.700 0.011 0.000 2.595 39 S HA 0.037 4.523 4.470 0.027 0.000 0.235 39 S C 1.552 176.112 174.600 -0.067 0.000 0.974 39 S CA -0.063 58.129 58.200 -0.013 0.000 0.942 39 S CB -0.235 62.956 63.200 -0.015 0.000 0.766 39 S HN 0.652 nan 8.310 nan 0.000 0.536 40 R N 1.681 122.102 120.500 -0.133 0.000 2.193 40 R HA 0.196 4.552 4.340 0.027 0.000 0.229 40 R C 1.189 177.251 176.300 -0.396 0.000 1.110 40 R CA 0.904 56.794 56.100 -0.351 0.000 0.988 40 R CB -0.848 29.086 30.300 -0.611 0.000 0.871 40 R HN 0.639 nan 8.270 nan 0.000 0.458 41 G N -0.774 107.950 108.800 -0.127 0.000 2.339 41 G HA2 -0.048 3.928 3.960 0.027 0.000 0.302 41 G HA3 -0.048 3.928 3.960 0.027 0.000 0.302 41 G C -0.705 174.288 174.900 0.154 0.000 1.425 41 G CA -0.597 44.539 45.100 0.060 0.000 0.899 41 G HN -0.131 nan 8.290 nan 0.000 0.619 42 D N -0.264 120.213 120.400 0.128 0.000 2.264 42 D HA -0.031 4.625 4.640 0.027 0.000 0.208 42 D C 1.547 177.919 176.300 0.119 0.000 0.966 42 D CA 1.799 55.862 54.000 0.105 0.000 0.864 42 D CB 0.137 40.981 40.800 0.072 0.000 0.933 42 D HN 0.629 nan 8.370 nan 0.000 0.499 43 D N -1.238 119.252 120.400 0.150 0.000 2.525 43 D HA 0.002 4.658 4.640 0.027 0.000 0.229 43 D C 0.259 176.565 176.300 0.011 0.000 1.202 43 D CA -0.233 53.811 54.000 0.073 0.000 0.828 43 D CB -0.111 40.702 40.800 0.023 0.000 1.008 43 D HN 0.108 nan 8.370 nan 0.000 0.493 44 H N -0.334 118.767 119.070 0.052 0.000 2.670 44 H HA 0.632 5.204 4.556 0.026 0.000 0.361 44 H C -0.433 174.932 175.328 0.063 0.000 1.169 44 H CA -0.836 55.245 56.048 0.054 0.000 1.198 44 H CB 2.164 31.957 29.762 0.051 0.000 1.700 44 H HN -0.035 nan 8.280 nan 0.000 0.542 45 L N 0.158 121.497 121.223 0.194 0.000 2.397 45 L HA 0.710 5.066 4.340 0.027 0.000 0.251 45 L C -0.793 176.165 176.870 0.147 0.000 1.064 45 L CA -1.028 53.903 54.840 0.153 0.000 0.859 45 L CB 2.282 44.406 42.059 0.109 0.000 1.468 45 L HN 0.632 nan 8.230 nan 0.000 0.411 46 A N 0.800 123.701 122.820 0.135 0.000 2.475 46 A HA 0.854 5.190 4.320 0.027 0.000 0.301 46 A C -1.336 176.313 177.584 0.107 0.000 1.059 46 A CA -0.410 51.705 52.037 0.130 0.000 0.710 46 A CB 1.490 20.581 19.000 0.152 0.000 1.288 46 A HN 0.533 nan 8.150 nan 0.000 0.408 47 I N 1.360 121.972 120.570 0.071 0.000 2.378 47 I HA 0.431 4.617 4.170 0.027 0.000 0.291 47 I C -0.351 175.828 176.117 0.103 0.000 0.992 47 I CA -0.266 61.039 61.300 0.008 0.000 1.154 47 I CB 2.319 40.137 38.000 -0.303 0.000 1.315 47 I HN 0.557 nan 8.210 nan 0.000 0.448 48 T N 6.018 120.660 114.554 0.147 0.000 2.786 48 T HA 0.471 4.837 4.350 0.027 0.000 0.283 48 T C -1.006 173.842 174.700 0.248 0.000 0.992 48 T CA -0.506 61.627 62.100 0.054 0.000 0.954 48 T CB 0.655 69.519 68.868 -0.006 0.000 0.934 48 T HN 0.592 nan 8.240 nan 0.000 0.440 49 W N 2.276 123.584 121.300 0.013 0.000 2.962 49 W HA 0.636 5.311 4.660 0.024 0.000 0.341 49 W C -1.316 175.335 176.519 0.220 0.000 1.155 49 W CA -1.465 55.981 57.345 0.168 0.000 1.165 49 W CB 1.224 30.782 29.460 0.163 0.000 1.435 49 W HN 0.447 nan 8.180 nan 0.000 0.546 50 K N 2.047 122.674 120.400 0.377 0.000 2.285 50 K HA 0.250 4.586 4.320 0.027 0.000 0.286 50 K C 0.339 176.885 176.600 -0.089 0.000 1.072 50 K CA -0.415 55.934 56.287 0.103 0.000 0.913 50 K CB 1.055 33.680 32.500 0.208 0.000 1.067 50 K HN 0.419 nan 8.250 nan 0.000 0.479 51 L N 2.784 123.719 121.223 -0.479 0.000 2.162 51 L HA 0.142 4.498 4.340 0.027 0.000 0.205 51 L C 0.777 177.547 176.870 -0.167 0.000 1.086 51 L CA 1.318 55.915 54.840 -0.405 0.000 0.778 51 L CB -0.161 41.579 42.059 -0.532 0.000 0.928 51 L HN 0.792 nan 8.230 nan 0.000 0.446 52 D N -2.461 117.791 120.400 -0.247 0.000 2.809 52 D HA 0.029 4.685 4.640 0.027 0.000 0.336 52 D C -1.105 175.041 176.300 -0.257 0.000 1.367 52 D CA -0.647 53.249 54.000 -0.173 0.000 0.815 52 D CB 1.109 41.827 40.800 -0.137 0.000 1.381 52 D HN -0.203 nan 8.370 nan 0.000 0.471 53 K N 0.982 121.276 120.400 -0.176 0.000 2.473 53 K HA -0.054 4.282 4.320 0.027 0.000 0.277 53 K C -0.405 176.034 176.600 -0.268 0.000 1.052 53 K CA 0.809 56.989 56.287 -0.178 0.000 1.114 53 K CB 0.007 32.446 32.500 -0.102 0.000 0.869 53 K HN 0.314 nan 8.250 nan 0.000 0.481 54 D N 1.406 121.602 120.400 -0.340 0.000 2.882 54 D HA -0.239 4.417 4.640 0.027 0.000 0.229 54 D C -0.770 175.182 176.300 -0.581 0.000 1.167 54 D CA 0.973 54.751 54.000 -0.370 0.000 0.759 54 D CB -0.596 40.132 40.800 -0.119 0.000 1.088 54 D HN 0.279 nan 8.370 nan 0.000 0.425 55 L N 0.412 121.079 121.223 -0.926 0.000 2.404 55 L HA 0.538 4.894 4.340 0.027 0.000 0.272 55 L C -1.225 175.055 176.870 -0.984 0.000 0.980 55 L CA -0.574 53.846 54.840 -0.699 0.000 0.836 55 L CB 1.199 43.016 42.059 -0.404 0.000 1.238 55 L HN -0.144 nan 8.230 nan 0.000 0.408 56 F N 2.422 122.238 119.950 -0.223 0.000 2.593 56 F HA 0.701 5.248 4.527 0.033 0.000 0.320 56 F C 0.021 175.552 175.800 -0.448 0.000 1.060 56 F CA -0.681 57.102 58.000 -0.360 0.000 0.940 56 F CB 1.801 40.635 39.000 -0.277 0.000 1.268 56 F HN 0.304 nan 8.300 nan 0.000 0.475 57 Q N 1.204 120.702 119.800 -0.504 0.000 2.375 57 Q HA 0.353 4.709 4.340 0.027 0.000 0.271 57 Q C -1.371 174.399 176.000 -0.384 0.000 1.074 57 Q CA -0.679 54.874 55.803 -0.417 0.000 0.808 57 Q CB 2.718 31.118 28.738 -0.563 0.000 1.327 57 Q HN 0.671 nan 8.270 nan 0.000 0.441 58 H N 0.904 120.008 119.070 0.056 0.000 2.539 58 H HA 0.453 5.026 4.556 0.028 0.000 0.332 58 H C -0.703 174.705 175.328 0.134 0.000 1.031 58 H CA -0.418 55.689 56.048 0.099 0.000 1.206 58 H CB 1.694 31.493 29.762 0.062 0.000 1.446 58 H HN 0.202 nan 8.280 nan 0.000 0.496 59 V N 3.087 123.136 119.914 0.225 0.000 2.495 59 V HA 0.038 4.174 4.120 0.027 0.000 0.298 59 V C 0.174 176.359 176.094 0.151 0.000 1.031 59 V CA -0.901 61.517 62.300 0.196 0.000 0.871 59 V CB 2.165 34.113 31.823 0.209 0.000 0.988 59 V HN 0.711 nan 8.190 nan 0.000 0.432 60 D N 3.556 124.049 120.400 0.154 0.000 2.350 60 D HA 0.450 5.106 4.640 0.027 0.000 0.249 60 D C -0.608 175.776 176.300 0.141 0.000 1.119 60 D CA 0.092 54.190 54.000 0.163 0.000 0.886 60 D CB 0.808 41.720 40.800 0.186 0.000 1.195 60 D HN 0.448 nan 8.370 nan 0.000 0.437 61 I N 3.140 123.788 120.570 0.131 0.000 2.406 61 I HA 0.258 4.444 4.170 0.027 0.000 0.290 61 I C -0.394 175.725 176.117 0.003 0.000 0.999 61 I CA -0.733 60.603 61.300 0.059 0.000 1.124 61 I CB 1.778 39.788 38.000 0.017 0.000 1.289 61 I HN 0.362 nan 8.210 nan 0.000 0.441 62 Q N 6.058 125.806 119.800 -0.086 0.000 2.321 62 Q HA 0.351 4.707 4.340 0.027 0.000 0.270 62 Q C -0.921 174.964 176.000 -0.191 0.000 1.032 62 Q CA -0.544 55.058 55.803 -0.334 0.000 0.784 62 Q CB 2.589 31.124 28.738 -0.339 0.000 1.264 62 Q HN 0.693 nan 8.270 nan 0.000 0.448 74 K N 0.282 120.683 120.400 0.002 0.000 2.270 74 K HA 0.643 4.979 4.320 0.027 0.000 0.255 74 K C -0.360 176.250 176.600 0.016 0.000 0.936 74 K CA -0.647 55.639 56.287 -0.000 0.000 0.809 74 K CB 2.374 34.880 32.500 0.010 0.000 1.131 74 K HN 0.674 nan 8.250 nan 0.000 0.427 75 V N 0.623 120.506 119.914 -0.051 0.000 2.994 75 V HA 0.620 4.756 4.120 0.027 0.000 0.318 75 V C -0.657 175.416 176.094 -0.035 0.000 1.085 75 V CA -1.125 61.105 62.300 -0.116 0.000 0.998 75 V CB 1.446 33.101 31.823 -0.280 0.000 1.063 75 V HN 0.583 nan 8.190 nan 0.000 0.447 76 L N 2.374 123.578 121.223 -0.032 0.000 2.313 76 L HA 0.645 5.001 4.340 0.027 0.000 0.283 76 L C -0.719 176.200 176.870 0.081 0.000 1.013 76 L CA -0.755 54.083 54.840 -0.003 0.000 0.816 76 L CB 1.827 43.844 42.059 -0.070 0.000 1.236 76 L HN 0.509 nan 8.230 nan 0.000 0.419 77 V N 4.342 124.284 119.914 0.046 0.000 2.398 77 V HA 0.440 4.576 4.120 0.027 0.000 0.286 77 V C -0.085 176.080 176.094 0.119 0.000 1.026 77 V CA -0.553 61.789 62.300 0.070 0.000 0.868 77 V CB 2.085 33.916 31.823 0.014 0.000 0.982 77 V HN 0.450 nan 8.190 nan 0.000 0.443 78 V N 3.945 123.980 119.914 0.202 0.000 2.447 78 V HA 0.413 4.549 4.120 0.027 0.000 0.292 78 V C 0.163 176.362 176.094 0.175 0.000 1.021 78 V CA -0.652 61.769 62.300 0.202 0.000 0.850 78 V CB 1.118 33.092 31.823 0.252 0.000 1.005 78 V HN 1.033 nan 8.190 nan 0.000 0.426 79 E N 3.612 123.889 120.200 0.129 0.000 2.297 79 E HA -0.296 4.070 4.350 0.027 0.000 0.228 79 E C 1.302 177.940 176.600 0.064 0.000 1.213 79 E CA 0.671 57.131 56.400 0.101 0.000 0.712 79 E CB -1.193 28.576 29.700 0.115 0.000 1.202 79 E HN 1.520 nan 8.360 nan 0.000 0.376 80 G N -0.663 108.165 108.800 0.047 0.000 2.253 80 G HA2 -0.345 3.631 3.960 0.027 0.000 0.251 80 G HA3 -0.345 3.631 3.960 0.027 0.000 0.251 80 G C 0.197 175.079 174.900 -0.030 0.000 0.998 80 G CA 0.462 45.569 45.100 0.011 0.000 0.621 80 G HN 0.255 nan 8.290 nan 0.000 0.524 81 Q N 0.871 120.648 119.800 -0.039 0.000 2.267 81 Q HA 0.477 4.833 4.340 0.027 0.000 0.255 81 Q C 0.434 176.258 176.000 -0.294 0.000 0.923 81 Q CA -0.102 55.584 55.803 -0.193 0.000 0.925 81 Q CB 0.958 29.560 28.738 -0.226 0.000 1.195 81 Q HN 0.574 nan 8.270 nan 0.000 0.417 82 R N 2.436 122.713 120.500 -0.373 0.000 2.294 82 R HA 0.463 4.819 4.340 0.027 0.000 0.319 82 R C -0.810 175.226 176.300 -0.439 0.000 0.984 82 R CA -0.344 55.586 56.100 -0.284 0.000 0.861 82 R CB 0.798 31.006 30.300 -0.154 0.000 1.104 82 R HN 0.462 nan 8.270 nan 0.000 0.451 83 Y N 0.022 120.303 120.300 -0.031 0.000 2.485 83 Y HA 0.235 4.802 4.550 0.028 0.000 0.345 83 Y C 0.786 176.671 175.900 -0.024 0.000 0.998 83 Y CA -0.819 57.290 58.100 0.015 0.000 1.059 83 Y CB 1.704 40.139 38.460 -0.041 0.000 1.234 83 Y HN 0.591 nan 8.280 nan 0.000 0.461 84 H N -0.993 118.149 119.070 0.119 0.000 2.595 84 H HA 0.122 4.695 4.556 0.027 0.000 0.265 84 H C -0.358 175.035 175.328 0.109 0.000 0.953 84 H CA 0.581 56.693 56.048 0.108 0.000 1.197 84 H CB 0.671 30.485 29.762 0.086 0.000 1.438 84 H HN 0.497 nan 8.280 nan 0.000 0.531 85 D N -0.504 119.978 120.400 0.135 0.000 2.756 85 D HA 0.002 4.658 4.640 0.027 0.000 0.226 85 D C 0.737 176.957 176.300 -0.133 0.000 1.186 85 D CA -0.519 53.492 54.000 0.018 0.000 0.845 85 D CB 2.202 43.081 40.800 0.131 0.000 1.610 85 D HN 0.037 nan 8.370 nan 0.000 0.465 86 L N 3.248 124.328 121.223 -0.237 0.000 2.042 86 L HA -0.132 4.224 4.340 0.027 0.000 0.210 86 L C 1.414 178.195 176.870 -0.147 0.000 1.076 86 L CA 2.057 56.762 54.840 -0.225 0.000 0.749 86 L CB -0.472 41.483 42.059 -0.173 0.000 0.893 86 L HN 0.436 nan 8.230 nan 0.000 0.432 87 D N -0.681 119.716 120.400 -0.004 0.000 2.182 87 D HA -0.227 4.429 4.640 0.027 0.000 0.201 87 D C 2.161 178.453 176.300 -0.013 0.000 0.986 87 D CA 1.282 55.321 54.000 0.065 0.000 0.847 87 D CB -0.100 40.777 40.800 0.128 0.000 0.942 87 D HN 0.589 nan 8.370 nan 0.000 0.467 88 Q N -0.069 119.715 119.800 -0.028 0.000 2.124 88 Q HA -0.084 4.272 4.340 0.027 0.000 0.202 88 Q C 2.448 178.326 176.000 -0.204 0.000 0.977 88 Q CA 0.700 56.492 55.803 -0.018 0.000 0.850 88 Q CB 0.039 28.865 28.738 0.146 0.000 0.901 88 Q HN 0.382 nan 8.270 nan 0.000 0.429 89 I N 0.427 120.751 120.570 -0.410 0.000 2.252 89 I HA -0.247 3.939 4.170 0.027 0.000 0.245 89 I C 2.011 177.953 176.117 -0.293 0.000 1.102 89 I CA 0.634 61.590 61.300 -0.574 0.000 1.385 89 I CB -0.231 37.436 38.000 -0.556 0.000 1.064 89 I HN 0.220 nan 8.210 nan 0.000 0.414 90 I N 0.397 120.842 120.570 -0.208 0.000 2.208 90 I HA -0.220 3.966 4.170 0.027 0.000 0.245 90 I C 2.670 178.731 176.117 -0.092 0.000 1.097 90 I CA 1.473 62.701 61.300 -0.120 0.000 1.363 90 I CB -1.202 36.772 38.000 -0.043 0.000 1.051 90 I HN 0.067 nan 8.210 nan 0.000 0.413 91 V N 0.858 120.725 119.914 -0.078 0.000 2.343 91 V HA -0.229 3.907 4.120 0.027 0.000 0.247 91 V C 2.617 178.637 176.094 -0.124 0.000 1.051 91 V CA 1.594 63.861 62.300 -0.056 0.000 1.036 91 V CB -0.554 31.254 31.823 -0.024 0.000 0.654 91 V HN 0.361 nan 8.190 nan 0.000 0.451 92 E N -0.531 119.548 120.200 -0.202 0.000 2.058 92 E HA -0.220 4.146 4.350 0.027 0.000 0.194 92 E C 2.097 178.380 176.600 -0.527 0.000 0.997 92 E CA 1.718 57.922 56.400 -0.326 0.000 0.801 92 E CB -0.402 29.070 29.700 -0.379 0.000 0.746 92 E HN 0.752 nan 8.360 nan 0.000 0.450 93 Y N 0.522 120.495 120.300 -0.544 0.000 2.439 93 Y HA -0.027 4.541 4.550 0.031 0.000 0.292 93 Y C 2.353 178.023 175.900 -0.384 0.000 1.130 93 Y CA 0.498 58.140 58.100 -0.763 0.000 1.254 93 Y CB -0.113 37.385 38.460 -1.605 0.000 1.000 93 Y HN -0.027 nan 8.280 nan 0.000 0.554 94 L N -0.762 120.430 121.223 -0.051 0.000 2.072 94 L HA -0.202 4.154 4.340 0.027 0.000 0.205 94 L C 2.424 179.300 176.870 0.009 0.000 1.079 94 L CA 0.936 55.845 54.840 0.115 0.000 0.752 94 L CB -0.432 41.696 42.059 0.114 0.000 0.906 94 L HN 0.193 nan 8.230 nan 0.000 0.436 95 Q N -0.090 119.667 119.800 -0.073 0.000 2.096 95 Q HA -0.254 4.102 4.340 0.027 0.000 0.204 95 Q C 1.919 177.857 176.000 -0.104 0.000 0.982 95 Q CA 1.977 57.732 55.803 -0.080 0.000 0.850 95 Q CB -0.549 28.124 28.738 -0.108 0.000 0.901 95 Q HN 0.497 nan 8.270 nan 0.000 0.422 96 N N 1.104 119.684 118.700 -0.200 0.000 2.120 96 N HA -0.187 4.569 4.740 0.027 0.000 0.188 96 N C 1.647 177.103 175.510 -0.089 0.000 1.024 96 N CA 1.654 54.570 53.050 -0.223 0.000 0.852 96 N CB -0.061 38.144 38.487 -0.471 0.000 1.003 96 N HN 0.136 nan 8.380 nan 0.000 0.424 97 K N 0.000 120.388 120.400 -0.020 0.000 2.097 97 K HA -0.039 4.297 4.320 0.027 0.000 0.205 97 K C 1.908 178.551 176.600 0.072 0.000 1.050 97 K CA 1.144 57.486 56.287 0.091 0.000 0.938 97 K CB -0.130 32.483 32.500 0.190 0.000 0.718 97 K HN 0.252 nan 8.250 nan 0.000 0.442 98 I N 0.756 121.353 120.570 0.044 0.000 2.179 98 I HA -0.257 3.929 4.170 0.027 0.000 0.242 98 I C 2.436 178.567 176.117 0.024 0.000 1.088 98 I CA 1.174 62.496 61.300 0.037 0.000 1.357 98 I CB -0.187 37.829 38.000 0.025 0.000 1.051 98 I HN 0.147 nan 8.210 nan 0.000 0.409 99 R N 0.515 121.018 120.500 0.005 0.000 2.120 99 R HA -0.101 4.255 4.340 0.027 0.000 0.234 99 R C 2.052 178.364 176.300 0.020 0.000 1.123 99 R CA 1.104 57.206 56.100 0.003 0.000 0.975 99 R CB -0.285 30.004 30.300 -0.018 0.000 0.866 99 R HN 0.383 nan 8.270 nan 0.000 0.446 100 L N 1.211 122.456 121.223 0.036 0.000 2.610 100 L HA 0.042 4.398 4.340 0.027 0.000 0.232 100 L C 0.513 177.414 176.870 0.051 0.000 1.149 100 L CA -0.060 54.814 54.840 0.056 0.000 0.872 100 L CB -0.152 41.964 42.059 0.094 0.000 0.992 100 L HN 0.109 nan 8.230 nan 0.000 0.447 101 L N 0.715 121.964 121.223 0.044 0.000 2.453 101 L HA 0.046 4.402 4.340 0.027 0.000 0.272 101 L C 0.114 177.002 176.870 0.029 0.000 1.182 101 L CA 0.294 55.157 54.840 0.039 0.000 0.858 101 L CB 0.458 42.539 42.059 0.037 0.000 1.120 101 L HN 0.194 nan 8.230 nan 0.000 0.474 102 N N 0.000 118.716 118.700 0.026 0.000 1.763 102 N HA 0.000 4.756 4.740 0.027 0.000 0.220 102 N CA 0.000 53.062 53.050 0.020 0.000 0.885 102 N CB 0.000 38.498 38.487 0.019 0.000 1.341 102 N HN 0.000 nan 8.380 nan 0.000 0.667