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 1bvl_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASGNIH NYLAWYQQKP GKAPKLLIYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQH FWSTPRTFGQ DATA SEQUENCE GTKVEIKR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.817 40.800 0.029 0.000 0.688 2 I N 2.772 123.376 120.570 0.057 0.000 2.385 2 I HA 0.340 4.510 4.170 -0.000 0.000 0.294 2 I C -0.105 175.915 176.117 -0.162 0.000 0.988 2 I CA -0.792 60.462 61.300 -0.078 0.000 1.265 2 I CB 1.252 39.140 38.000 -0.187 0.000 1.388 2 I HN 0.139 nan 8.210 nan 0.000 0.480 3 Q N 5.998 125.721 119.800 -0.129 0.000 2.316 3 Q HA 0.523 4.863 4.340 -0.000 0.000 0.264 3 Q C -0.731 175.202 176.000 -0.113 0.000 0.987 3 Q CA -1.085 54.660 55.803 -0.096 0.000 0.852 3 Q CB 2.214 30.933 28.738 -0.032 0.000 1.287 3 Q HN 0.468 nan 8.270 nan 0.000 0.448 4 M N 1.565 121.104 119.600 -0.102 0.000 2.247 4 M HA 0.349 4.829 4.480 -0.000 0.000 0.326 4 M C -0.474 175.821 176.300 -0.008 0.000 1.134 4 M CA 0.297 55.553 55.300 -0.073 0.000 1.136 4 M CB 1.179 33.733 32.600 -0.076 0.000 1.454 4 M HN 0.576 nan 8.290 nan 0.000 0.467 5 T N 2.873 117.438 114.554 0.017 0.000 3.031 5 T HA 0.395 4.744 4.350 -0.000 0.000 0.305 5 T C -1.055 173.689 174.700 0.073 0.000 0.985 5 T CA -0.681 61.445 62.100 0.044 0.000 1.008 5 T CB 1.155 70.046 68.868 0.037 0.000 1.005 5 T HN 0.610 nan 8.240 nan 0.000 0.444 6 Q N 1.998 121.849 119.800 0.086 0.000 2.306 6 Q HA 0.766 5.106 4.340 -0.000 0.000 0.265 6 Q C -0.889 175.172 176.000 0.102 0.000 1.022 6 Q CA -0.635 55.238 55.803 0.116 0.000 0.853 6 Q CB 1.342 30.157 28.738 0.128 0.000 1.327 6 Q HN 0.819 nan 8.270 nan 0.000 0.449 7 S N 2.308 118.078 115.700 0.117 0.000 2.537 7 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 7 S C -2.866 171.790 174.600 0.093 0.000 1.148 7 S CA -1.168 57.085 58.200 0.088 0.000 0.868 7 S CB 1.932 65.175 63.200 0.073 0.000 1.115 7 S HN 0.487 nan 8.310 nan 0.000 0.461 8 P HA 0.348 nan 4.420 nan 0.000 0.286 8 P C 0.254 177.586 177.300 0.054 0.000 1.293 8 P CA -0.562 62.570 63.100 0.054 0.000 0.770 8 P CB 0.527 32.253 31.700 0.043 0.000 1.206 9 S N -1.887 113.839 115.700 0.043 0.000 2.524 9 S HA 0.135 4.604 4.470 -0.000 0.000 0.216 9 S C 0.738 175.359 174.600 0.034 0.000 0.987 9 S CA 0.046 58.268 58.200 0.036 0.000 0.909 9 S CB -0.416 62.804 63.200 0.033 0.000 0.781 9 S HN 0.744 nan 8.310 nan 0.000 0.521 10 S N 0.257 115.981 115.700 0.040 0.000 2.622 10 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 10 S C -1.882 172.743 174.600 0.042 0.000 1.112 10 S CA -1.161 57.066 58.200 0.044 0.000 0.837 10 S CB 0.779 64.001 63.200 0.036 0.000 1.082 10 S HN 0.100 nan 8.310 nan 0.000 0.456 11 L N 1.329 122.580 121.223 0.046 0.000 2.573 11 L HA 0.542 4.882 4.340 -0.000 0.000 0.260 11 L C -0.117 176.774 176.870 0.034 0.000 0.997 11 L CA -0.394 54.467 54.840 0.035 0.000 0.890 11 L CB 1.812 43.889 42.059 0.030 0.000 1.179 11 L HN 0.769 nan 8.230 nan 0.000 0.439 12 S N 1.872 117.589 115.700 0.028 0.000 2.455 12 S HA 0.792 5.262 4.470 -0.000 0.000 0.278 12 S C 0.085 174.696 174.600 0.018 0.000 1.216 12 S CA 0.012 58.228 58.200 0.026 0.000 1.055 12 S CB 0.385 63.598 63.200 0.021 0.000 0.939 12 S HN 0.663 nan 8.310 nan 0.000 0.494 13 A N 4.168 126.998 122.820 0.017 0.000 2.532 13 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 13 A C -0.134 177.452 177.584 0.003 0.000 1.143 13 A CA -0.792 51.248 52.037 0.005 0.000 0.728 13 A CB 1.326 20.324 19.000 -0.003 0.000 1.317 13 A HN 0.716 nan 8.150 nan 0.000 0.414 14 S N -0.635 115.062 115.700 -0.005 0.000 2.686 14 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 14 S C 0.191 174.784 174.600 -0.012 0.000 1.194 14 S CA -0.118 58.078 58.200 -0.006 0.000 0.990 14 S CB 1.164 64.358 63.200 -0.010 0.000 1.029 14 S HN 1.523 nan 8.310 nan 0.000 0.560 15 V N -0.663 119.244 119.914 -0.011 0.000 2.372 15 V HA 0.758 4.878 4.120 -0.000 0.000 0.261 15 V C 0.928 177.004 176.094 -0.030 0.000 1.055 15 V CA 0.179 62.468 62.300 -0.017 0.000 0.930 15 V CB -0.504 31.314 31.823 -0.008 0.000 1.031 15 V HN 1.278 nan 8.190 nan 0.000 0.479 16 G N 3.063 111.834 108.800 -0.047 0.000 2.370 16 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.174 16 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.174 16 G C -0.401 174.459 174.900 -0.068 0.000 1.002 16 G CA -0.270 44.795 45.100 -0.058 0.000 0.730 16 G HN 0.714 nan 8.290 nan 0.000 0.497 17 D N 0.724 121.083 120.400 -0.067 0.000 2.302 17 D HA 0.469 5.109 4.640 -0.000 0.000 0.248 17 D C 0.748 176.988 176.300 -0.100 0.000 1.094 17 D CA -0.222 53.736 54.000 -0.070 0.000 0.897 17 D CB 0.668 41.437 40.800 -0.052 0.000 1.200 17 D HN -0.013 nan 8.370 nan 0.000 0.429 18 R N 1.637 122.079 120.500 -0.097 0.000 3.268 18 R HA 0.120 4.460 4.340 -0.000 0.000 0.217 18 R C -0.340 175.889 176.300 -0.117 0.000 1.568 18 R CA -0.325 55.702 56.100 -0.122 0.000 1.322 18 R CB -0.305 29.934 30.300 -0.101 0.000 1.280 18 R HN 0.317 nan 8.270 nan 0.000 0.667 19 V N 1.465 121.298 119.914 -0.136 0.000 2.637 19 V HA 0.197 4.317 4.120 -0.000 0.000 0.296 19 V C -0.203 175.809 176.094 -0.137 0.000 1.046 19 V CA 0.425 62.658 62.300 -0.112 0.000 1.066 19 V CB 1.344 33.105 31.823 -0.103 0.000 0.968 19 V HN 0.521 nan 8.190 nan 0.000 0.483 20 T N 8.237 122.743 114.554 -0.081 0.000 2.949 20 T HA 0.540 4.890 4.350 -0.000 0.000 0.300 20 T C -0.361 174.337 174.700 -0.004 0.000 0.988 20 T CA -0.175 61.883 62.100 -0.071 0.000 0.993 20 T CB 0.780 69.610 68.868 -0.063 0.000 0.984 20 T HN 0.652 nan 8.240 nan 0.000 0.442 21 I N 2.945 123.540 120.570 0.041 0.000 2.498 21 I HA 0.649 4.818 4.170 -0.000 0.000 0.301 21 I C 0.542 176.709 176.117 0.083 0.000 0.984 21 I CA -0.749 60.590 61.300 0.065 0.000 1.204 21 I CB 1.875 39.895 38.000 0.032 0.000 1.362 21 I HN 0.618 nan 8.210 nan 0.000 0.471 22 T N 2.916 117.592 114.554 0.203 0.000 2.971 22 T HA 0.482 4.832 4.350 -0.000 0.000 0.304 22 T C -1.118 173.820 174.700 0.396 0.000 1.038 22 T CA -0.516 61.767 62.100 0.305 0.000 1.007 22 T CB 1.164 70.136 68.868 0.174 0.000 1.055 22 T HN 0.610 nan 8.240 nan 0.000 0.451 23 c N 4.203 123.105 118.600 0.504 0.000 2.382 23 c HA 0.789 5.359 4.570 -0.000 0.000 0.327 23 c C 0.175 174.426 174.090 0.267 0.000 1.250 23 c CA -0.778 55.727 56.329 0.295 0.000 1.707 23 c CB 0.749 43.307 42.510 0.079 0.000 2.272 23 c HN 0.880 nan 8.230 nan 0.000 0.506 24 R N 1.833 122.431 120.500 0.163 0.000 2.711 24 R HA 0.792 5.131 4.340 -0.000 0.000 0.284 24 R C -0.707 175.643 176.300 0.083 0.000 0.968 24 R CA -0.290 55.889 56.100 0.132 0.000 0.924 24 R CB 2.029 32.374 30.300 0.075 0.000 1.162 24 R HN 0.801 nan 8.270 nan 0.000 0.465 25 A N 0.625 123.490 122.820 0.075 0.000 2.374 25 A HA 0.300 4.620 4.320 -0.000 0.000 0.317 25 A C 0.932 178.492 177.584 -0.040 0.000 1.094 25 A CA -0.505 51.522 52.037 -0.017 0.000 0.765 25 A CB 1.789 20.764 19.000 -0.043 0.000 1.268 25 A HN 0.736 nan 8.150 nan 0.000 0.438 26 S N 0.931 116.587 115.700 -0.073 0.000 2.420 26 S HA 0.083 4.553 4.470 -0.000 0.000 0.237 26 S C 0.920 175.489 174.600 -0.052 0.000 1.023 26 S CA 2.021 60.188 58.200 -0.054 0.000 0.991 26 S CB -0.227 62.938 63.200 -0.059 0.000 0.792 26 S HN 1.718 nan 8.310 nan 0.000 0.488 27 G N -0.010 108.743 108.800 -0.079 0.000 2.682 27 G HA2 0.391 4.351 3.960 -0.000 0.000 0.290 27 G HA3 0.391 4.351 3.960 -0.000 0.000 0.290 27 G C -1.475 173.330 174.900 -0.159 0.000 1.425 27 G CA -0.800 44.248 45.100 -0.086 0.000 0.807 27 G HN 0.137 nan 8.290 nan 0.000 0.482 28 N N 0.408 118.953 118.700 -0.258 0.000 2.440 28 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 28 N C 1.407 176.501 175.510 -0.693 0.000 1.239 28 N CA -0.217 52.547 53.050 -0.477 0.000 0.909 28 N CB 0.523 38.568 38.487 -0.736 0.000 1.066 28 N HN 0.518 nan 8.380 nan 0.000 0.474 29 I N 0.006 120.342 120.570 -0.391 0.000 3.956 29 I HA 0.184 4.354 4.170 -0.000 0.000 0.333 29 I C -0.264 175.882 176.117 0.047 0.000 1.302 29 I CA -0.275 60.913 61.300 -0.186 0.000 1.122 29 I CB -0.276 37.792 38.000 0.113 0.000 1.013 29 I HN 0.447 nan 8.210 nan 0.000 0.405 30 H N 2.636 121.626 119.070 -0.133 0.000 2.592 30 H HA -0.180 4.375 4.556 -0.000 0.000 0.323 30 H C -0.025 175.514 175.328 0.353 0.000 1.117 30 H CA 0.862 56.946 56.048 0.061 0.000 1.120 30 H CB -1.758 27.934 29.762 -0.117 0.000 1.561 30 H HN 0.753 nan 8.280 nan 0.000 0.409 31 N N -2.063 116.908 118.700 0.452 0.000 2.708 31 N HA -0.239 4.500 4.740 -0.000 0.000 0.251 31 N C -0.686 174.982 175.510 0.262 0.000 1.123 31 N CA 1.137 54.425 53.050 0.396 0.000 0.739 31 N CB -1.286 37.367 38.487 0.276 0.000 1.113 31 N HN 0.530 nan 8.380 nan 0.000 0.561 32 Y N 0.628 121.092 120.300 0.272 0.000 2.832 32 Y HA 0.408 4.958 4.550 -0.000 0.000 0.372 32 Y C 0.462 176.491 175.900 0.214 0.000 1.238 32 Y CA -0.491 57.831 58.100 0.368 0.000 1.713 32 Y CB 0.341 39.119 38.460 0.530 0.000 1.809 32 Y HN 0.232 nan 8.280 nan 0.000 0.472 33 L N -0.019 121.265 121.223 0.101 0.000 2.436 33 L HA 1.012 5.351 4.340 -0.000 0.000 0.268 33 L C -1.043 175.785 176.870 -0.070 0.000 0.974 33 L CA -0.773 54.038 54.840 -0.047 0.000 0.826 33 L CB 1.626 43.444 42.059 -0.403 0.000 1.291 33 L HN 0.139 nan 8.230 nan 0.000 0.406 34 A N 3.312 126.071 122.820 -0.101 0.000 2.294 34 A HA 0.798 5.118 4.320 -0.000 0.000 0.330 34 A C -1.704 175.572 177.584 -0.512 0.000 1.133 34 A CA -0.479 51.432 52.037 -0.210 0.000 0.836 34 A CB 0.664 19.544 19.000 -0.199 0.000 1.190 34 A HN 0.827 nan 8.150 nan 0.000 0.492 35 W N -0.943 120.168 121.300 -0.315 0.000 2.864 35 W HA 0.669 5.328 4.660 -0.000 0.000 0.343 35 W C -1.469 174.853 176.519 -0.328 0.000 1.109 35 W CA 0.098 57.294 57.345 -0.248 0.000 1.192 35 W CB 1.787 31.195 29.460 -0.087 0.000 1.426 35 W HN 0.579 nan 8.180 nan 0.000 0.529 36 Y N 0.852 121.384 120.300 0.387 0.000 2.470 36 Y HA 0.283 4.833 4.550 -0.000 0.000 0.341 36 Y C -0.307 175.702 175.900 0.181 0.000 1.021 36 Y CA -1.506 56.751 58.100 0.262 0.000 1.025 36 Y CB 2.095 40.684 38.460 0.215 0.000 1.266 36 Y HN 0.261 nan 8.280 nan 0.000 0.448 37 Q N 3.031 122.967 119.800 0.226 0.000 2.314 37 Q HA 0.306 4.645 4.340 -0.000 0.000 0.259 37 Q C -1.172 174.771 176.000 -0.095 0.000 0.951 37 Q CA -0.663 55.060 55.803 -0.134 0.000 0.909 37 Q CB 1.329 30.060 28.738 -0.011 0.000 1.236 37 Q HN 0.802 nan 8.270 nan 0.000 0.444 38 Q N 4.360 124.059 119.800 -0.169 0.000 2.381 38 Q HA 0.282 4.622 4.340 -0.000 0.000 0.263 38 Q C -1.170 174.783 176.000 -0.078 0.000 1.030 38 Q CA -0.415 55.359 55.803 -0.048 0.000 0.772 38 Q CB 1.108 29.885 28.738 0.064 0.000 1.232 38 Q HN 0.477 nan 8.270 nan 0.000 0.476 39 K N 3.566 123.936 120.400 -0.049 0.000 2.168 39 K HA 0.307 4.627 4.320 -0.000 0.000 0.258 39 K C -2.341 174.253 176.600 -0.009 0.000 1.010 39 K CA -1.656 54.617 56.287 -0.022 0.000 0.929 39 K CB 0.470 32.972 32.500 0.003 0.000 0.998 39 K HN 0.439 nan 8.250 nan 0.000 0.479 40 P HA -0.056 nan 4.420 nan 0.000 0.266 40 P C 0.218 177.519 177.300 0.001 0.000 1.193 40 P CA 0.582 63.686 63.100 0.006 0.000 0.770 40 P CB 0.403 32.112 31.700 0.014 0.000 0.836 41 G N 0.330 109.129 108.800 -0.003 0.000 2.180 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 41 G C 0.099 174.989 174.900 -0.015 0.000 0.989 41 G CA 0.407 45.502 45.100 -0.008 0.000 0.692 41 G HN 0.549 nan 8.290 nan 0.000 0.526 42 K N -0.726 119.662 120.400 -0.020 0.000 2.466 42 K HA 0.803 5.123 4.320 -0.000 0.000 0.260 42 K C 0.296 176.868 176.600 -0.047 0.000 1.011 42 K CA -0.223 56.047 56.287 -0.028 0.000 0.871 42 K CB 1.389 33.878 32.500 -0.019 0.000 1.404 42 K HN 0.669 nan 8.250 nan 0.000 0.450 43 A N 2.312 125.097 122.820 -0.057 0.000 2.425 43 A HA 0.362 4.682 4.320 -0.000 0.000 0.242 43 A C -1.952 175.578 177.584 -0.089 0.000 1.077 43 A CA -0.708 51.276 52.037 -0.088 0.000 0.781 43 A CB -0.739 18.210 19.000 -0.084 0.000 1.020 43 A HN 0.394 nan 8.150 nan 0.000 0.494 44 P HA 0.183 nan 4.420 nan 0.000 0.272 44 P C -0.806 176.453 177.300 -0.069 0.000 1.223 44 P CA -0.171 62.860 63.100 -0.115 0.000 0.784 44 P CB 0.651 32.209 31.700 -0.235 0.000 0.923 45 K N 1.922 122.346 120.400 0.040 0.000 2.324 45 K HA 0.349 4.669 4.320 -0.000 0.000 0.253 45 K C -0.518 176.253 176.600 0.285 0.000 0.932 45 K CA -1.138 55.212 56.287 0.106 0.000 0.799 45 K CB 1.577 34.118 32.500 0.068 0.000 1.154 45 K HN 0.360 nan 8.250 nan 0.000 0.425 46 L N 4.167 125.589 121.223 0.331 0.000 2.467 46 L HA 0.160 4.500 4.340 -0.000 0.000 0.270 46 L C 0.379 177.387 176.870 0.230 0.000 1.205 46 L CA 0.846 55.932 54.840 0.410 0.000 0.828 46 L CB 0.292 42.526 42.059 0.292 0.000 1.101 46 L HN 0.801 nan 8.230 nan 0.000 0.479 47 L N 3.763 125.109 121.223 0.206 0.000 3.337 47 L HA 0.388 4.728 4.340 -0.000 0.000 0.313 47 L C -0.515 176.461 176.870 0.177 0.000 1.071 47 L CA -0.094 54.828 54.840 0.137 0.000 1.192 47 L CB 0.523 42.640 42.059 0.097 0.000 1.895 47 L HN 0.440 nan 8.230 nan 0.000 0.596 48 I N 0.321 121.038 120.570 0.245 0.000 2.667 48 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 48 I C -1.357 174.897 176.117 0.228 0.000 1.267 48 I CA -0.613 60.822 61.300 0.226 0.000 1.055 48 I CB 2.163 40.371 38.000 0.346 0.000 1.294 48 I HN -0.058 nan 8.210 nan 0.000 0.429 49 Y N 3.671 123.987 120.300 0.027 0.000 2.587 49 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 49 Y C -0.272 175.632 175.900 0.005 0.000 1.065 49 Y CA -1.931 56.092 58.100 -0.127 0.000 1.126 49 Y CB 0.263 38.522 38.460 -0.335 0.000 1.279 49 Y HN 0.478 nan 8.280 nan 0.000 0.489 50 Y N 0.955 121.294 120.300 0.065 0.000 3.225 50 Y HA -0.306 4.244 4.550 -0.000 0.000 0.211 50 Y C 1.209 177.108 175.900 -0.003 0.000 1.223 50 Y CA 0.891 58.964 58.100 -0.046 0.000 1.284 50 Y CB -2.547 35.865 38.460 -0.080 0.000 1.367 50 Y HN 1.007 nan 8.280 nan 0.000 0.566 51 T N -3.676 111.012 114.554 0.223 0.000 12.940 51 T HA -0.414 3.936 4.350 -0.000 0.000 0.419 51 T C 1.227 176.078 174.700 0.253 0.000 1.444 51 T CA 3.246 65.527 62.100 0.303 0.000 2.373 51 T CB -1.289 67.795 68.868 0.360 0.000 2.821 51 T HN 0.853 nan 8.240 nan 0.000 0.696 52 T N -0.431 114.203 114.554 0.134 0.000 3.022 52 T HA 0.308 4.657 4.350 -0.000 0.000 0.250 52 T C 0.735 175.418 174.700 -0.030 0.000 1.060 52 T CA 0.832 62.971 62.100 0.064 0.000 1.013 52 T CB 0.147 69.041 68.868 0.043 0.000 0.982 52 T HN 0.550 nan 8.240 nan 0.000 0.508 53 T N 4.218 118.681 114.554 -0.151 0.000 2.869 53 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 53 T C -0.325 174.159 174.700 -0.361 0.000 0.987 53 T CA -0.615 61.274 62.100 -0.352 0.000 1.109 53 T CB 0.786 69.206 68.868 -0.746 0.000 0.932 53 T HN 0.468 nan 8.240 nan 0.000 0.518 54 L N 1.306 122.422 121.223 -0.179 0.000 2.342 54 L HA 0.958 5.298 4.340 -0.000 0.000 0.271 54 L C 0.174 177.098 176.870 0.090 0.000 1.008 54 L CA -1.378 53.451 54.840 -0.018 0.000 0.818 54 L CB 0.654 42.745 42.059 0.053 0.000 1.296 54 L HN 0.608 nan 8.230 nan 0.000 0.427 55 A N 0.719 123.654 122.820 0.191 0.000 2.448 55 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 55 A C -0.119 177.549 177.584 0.139 0.000 1.080 55 A CA -0.208 51.966 52.037 0.228 0.000 0.779 55 A CB -0.346 18.764 19.000 0.182 0.000 1.026 55 A HN 0.833 nan 8.150 nan 0.000 0.499 56 D N 0.451 120.926 120.400 0.126 0.000 2.493 56 D HA 0.349 4.989 4.640 -0.000 0.000 0.240 56 D C 1.199 177.540 176.300 0.067 0.000 1.142 56 D CA 2.027 56.079 54.000 0.086 0.000 0.872 56 D CB 0.293 41.135 40.800 0.069 0.000 1.173 56 D HN 1.205 nan 8.370 nan 0.000 0.467 57 G N 1.425 110.262 108.800 0.061 0.000 2.272 57 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.280 57 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.280 57 G C -0.112 174.823 174.900 0.058 0.000 1.067 57 G CA -0.042 45.092 45.100 0.056 0.000 0.902 57 G HN 0.440 nan 8.290 nan 0.000 0.500 58 V N 1.964 121.918 119.914 0.067 0.000 2.409 58 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 58 V C -0.596 175.590 176.094 0.152 0.000 1.020 58 V CA -1.249 61.090 62.300 0.064 0.000 0.848 58 V CB 1.795 33.616 31.823 -0.004 0.000 0.990 58 V HN 0.365 nan 8.190 nan 0.000 0.430 59 P HA 0.101 nan 4.420 nan 0.000 0.278 59 P C 0.338 177.778 177.300 0.234 0.000 1.270 59 P CA -0.146 63.084 63.100 0.217 0.000 0.800 59 P CB 0.650 32.494 31.700 0.239 0.000 1.142 60 S N -1.162 114.590 115.700 0.087 0.000 2.572 60 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 60 S C 1.570 176.094 174.600 -0.125 0.000 0.963 60 S CA -0.346 57.865 58.200 0.018 0.000 0.939 60 S CB -0.274 62.922 63.200 -0.006 0.000 0.804 60 S HN 0.386 nan 8.310 nan 0.000 0.480 61 R N 0.689 121.005 120.500 -0.307 0.000 2.092 61 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 61 R C -0.256 175.628 176.300 -0.694 0.000 1.119 61 R CA 0.718 56.490 56.100 -0.547 0.000 0.970 61 R CB -0.291 29.554 30.300 -0.758 0.000 0.864 61 R HN 0.310 nan 8.270 nan 0.000 0.440 62 F N 1.039 120.847 119.950 -0.236 0.000 2.538 62 F HA 0.036 4.562 4.527 -0.000 0.000 0.371 62 F C 0.996 176.626 175.800 -0.284 0.000 1.087 62 F CA 0.129 57.911 58.000 -0.363 0.000 1.250 62 F CB 0.706 39.555 39.000 -0.251 0.000 1.110 62 F HN -0.106 nan 8.300 nan 0.000 0.570 63 S N 0.314 115.867 115.700 -0.244 0.000 3.728 63 S HA 0.928 5.398 4.470 -0.000 0.000 0.253 63 S C -0.165 174.369 174.600 -0.110 0.000 1.032 63 S CA -0.499 57.619 58.200 -0.138 0.000 1.323 63 S CB 1.416 64.521 63.200 -0.158 0.000 1.223 63 S HN 1.011 nan 8.310 nan 0.000 0.728 64 G N 0.884 109.652 108.800 -0.054 0.000 2.177 64 G HA2 0.434 4.393 3.960 -0.000 0.000 0.202 64 G HA3 0.434 4.393 3.960 -0.000 0.000 0.202 64 G C -0.714 174.255 174.900 0.115 0.000 1.581 64 G CA -0.005 45.127 45.100 0.054 0.000 0.983 64 G HN 1.057 nan 8.290 nan 0.000 0.689 65 S N 0.919 116.702 115.700 0.138 0.000 2.903 65 S HA 1.093 5.563 4.470 -0.000 0.000 0.314 65 S C 0.502 175.179 174.600 0.128 0.000 1.177 65 S CA 0.203 58.472 58.200 0.116 0.000 0.859 65 S CB 1.598 64.820 63.200 0.037 0.000 1.265 65 S HN 2.944 nan 8.310 nan 0.000 0.584 66 G N -0.236 108.577 108.800 0.022 0.000 2.603 66 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 66 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 66 G C -0.482 174.286 174.900 -0.221 0.000 1.286 66 G CA -0.003 45.018 45.100 -0.132 0.000 0.871 66 G HN 2.344 nan 8.290 nan 0.000 0.568 67 S N -1.419 113.999 115.700 -0.471 0.000 2.595 67 S HA 0.954 5.423 4.470 -0.000 0.000 0.270 67 S C 1.073 175.431 174.600 -0.404 0.000 1.145 67 S CA 0.657 58.663 58.200 -0.324 0.000 0.825 67 S CB 1.239 64.382 63.200 -0.095 0.000 1.107 67 S HN 3.086 nan 8.310 nan 0.000 0.461 68 G N 1.539 110.248 108.800 -0.151 0.000 2.687 68 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.303 68 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.303 68 G C 0.936 175.795 174.900 -0.067 0.000 1.209 68 G CA 1.605 46.597 45.100 -0.181 0.000 0.968 68 G HN 2.247 nan 8.290 nan 0.000 0.549 69 T N -2.223 112.256 114.554 -0.125 0.000 2.985 69 T HA 0.423 4.773 4.350 -0.000 0.000 0.254 69 T C -0.011 174.699 174.700 0.016 0.000 1.021 69 T CA 1.159 63.274 62.100 0.025 0.000 0.957 69 T CB 0.565 69.412 68.868 -0.035 0.000 1.047 69 T HN 0.426 nan 8.240 nan 0.000 0.511 70 D N 1.544 121.793 120.400 -0.252 0.000 2.441 70 D HA 0.480 5.120 4.640 -0.000 0.000 0.231 70 D C -1.120 174.914 176.300 -0.442 0.000 1.073 70 D CA -0.398 53.496 54.000 -0.177 0.000 0.850 70 D CB 0.786 41.519 40.800 -0.112 0.000 1.062 70 D HN 0.322 nan 8.370 nan 0.000 0.524 71 Y N 0.254 120.635 120.300 0.135 0.000 2.602 71 Y HA 0.702 5.251 4.550 -0.000 0.000 0.330 71 Y C 1.006 177.089 175.900 0.305 0.000 1.114 71 Y CA -0.727 57.511 58.100 0.230 0.000 1.182 71 Y CB 2.118 40.750 38.460 0.286 0.000 1.305 71 Y HN 0.146 nan 8.280 nan 0.000 0.502 72 T N 0.548 115.392 114.554 0.484 0.000 2.769 72 T HA 0.573 4.923 4.350 -0.000 0.000 0.306 72 T C -2.451 172.319 174.700 0.116 0.000 1.400 72 T CA -0.646 61.631 62.100 0.295 0.000 1.007 72 T CB 0.870 69.819 68.868 0.134 0.000 1.392 72 T HN 0.452 nan 8.240 nan 0.000 0.500 73 F N 1.495 121.216 119.950 -0.381 0.000 2.605 73 F HA 0.650 5.176 4.527 -0.000 0.000 0.320 73 F C -1.282 174.273 175.800 -0.408 0.000 1.159 73 F CA -0.265 57.359 58.000 -0.626 0.000 0.999 73 F CB 1.899 39.946 39.000 -1.588 0.000 1.258 73 F HN 0.484 nan 8.300 nan 0.000 0.464 74 T N 7.418 121.584 114.554 -0.646 0.000 2.841 74 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 74 T C -0.381 173.862 174.700 -0.761 0.000 0.991 74 T CA -0.412 61.343 62.100 -0.575 0.000 0.966 74 T CB 1.354 70.023 68.868 -0.331 0.000 0.962 74 T HN 0.493 nan 8.240 nan 0.000 0.438 75 I N 3.396 123.523 120.570 -0.738 0.000 2.287 75 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 75 I C 1.723 177.535 176.117 -0.508 0.000 1.069 75 I CA -0.401 60.412 61.300 -0.811 0.000 1.237 75 I CB 1.234 38.858 38.000 -0.626 0.000 1.418 75 I HN 0.787 nan 8.210 nan 0.000 0.481 76 S N 3.083 118.515 115.700 -0.448 0.000 2.383 76 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 76 S C 1.091 175.557 174.600 -0.223 0.000 1.026 76 S CA 0.480 58.508 58.200 -0.285 0.000 0.981 76 S CB 0.047 63.106 63.200 -0.235 0.000 0.818 76 S HN 0.582 nan 8.310 nan 0.000 0.472 77 S N 1.611 117.167 115.700 -0.241 0.000 2.577 77 S HA 0.506 4.975 4.470 -0.000 0.000 0.294 77 S C -0.572 173.925 174.600 -0.171 0.000 1.161 77 S CA -0.926 57.172 58.200 -0.169 0.000 1.143 77 S CB 0.190 63.302 63.200 -0.146 0.000 0.991 77 S HN 0.430 nan 8.310 nan 0.000 0.475 78 L N 4.569 125.711 121.223 -0.135 0.000 2.540 78 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 78 L C -0.142 176.694 176.870 -0.056 0.000 1.212 78 L CA 1.388 56.168 54.840 -0.100 0.000 0.893 78 L CB 0.342 42.364 42.059 -0.061 0.000 1.138 78 L HN 0.655 nan 8.230 nan 0.000 0.491 79 Q N 5.960 125.745 119.800 -0.025 0.000 2.356 79 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 79 Q C -1.949 174.084 176.000 0.054 0.000 1.058 79 Q CA -1.864 53.947 55.803 0.012 0.000 0.802 79 Q CB 1.906 30.654 28.738 0.017 0.000 1.303 79 Q HN 0.381 nan 8.270 nan 0.000 0.444 80 P HA -0.203 nan 4.420 nan 0.000 0.221 80 P C -0.145 177.203 177.300 0.080 0.000 1.141 80 P CA 1.447 64.582 63.100 0.058 0.000 0.794 80 P CB 0.347 32.072 31.700 0.041 0.000 0.764 81 E N -1.608 118.649 120.200 0.095 0.000 2.403 81 E HA 0.042 4.392 4.350 -0.000 0.000 0.188 81 E C 0.281 176.988 176.600 0.179 0.000 1.056 81 E CA 0.117 56.587 56.400 0.116 0.000 0.892 81 E CB -0.213 29.552 29.700 0.107 0.000 1.049 81 E HN 0.222 nan 8.360 nan 0.000 0.465 82 D N 0.406 120.928 120.400 0.204 0.000 2.469 82 D HA 0.157 4.797 4.640 -0.000 0.000 0.215 82 D C -0.027 176.480 176.300 0.346 0.000 1.154 82 D CA -0.179 54.019 54.000 0.331 0.000 0.832 82 D CB 0.517 41.502 40.800 0.308 0.000 1.008 82 D HN 0.189 nan 8.370 nan 0.000 0.506 83 I N 1.771 122.468 120.570 0.212 0.000 2.494 83 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 83 I C 0.346 176.542 176.117 0.131 0.000 1.106 83 I CA 0.164 61.568 61.300 0.173 0.000 1.369 83 I CB 0.270 38.334 38.000 0.106 0.000 1.410 83 I HN -0.066 nan 8.210 nan 0.000 0.523 84 A N 4.327 127.223 122.820 0.128 0.000 2.540 84 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 84 A C -0.723 176.782 177.584 -0.131 0.000 1.083 84 A CA -0.613 51.375 52.037 -0.081 0.000 0.650 84 A CB 1.247 20.068 19.000 -0.298 0.000 1.292 84 A HN 0.378 nan 8.150 nan 0.000 0.435 85 T N 1.409 115.834 114.554 -0.214 0.000 2.749 85 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 85 T C -1.349 173.103 174.700 -0.412 0.000 0.970 85 T CA 0.433 62.408 62.100 -0.208 0.000 0.980 85 T CB -0.065 68.725 68.868 -0.130 0.000 0.924 85 T HN 0.324 nan 8.240 nan 0.000 0.456 86 Y N 2.736 122.951 120.300 -0.141 0.000 2.353 86 Y HA 0.460 5.010 4.550 -0.000 0.000 0.340 86 Y C -0.130 175.695 175.900 -0.125 0.000 0.972 86 Y CA -0.799 57.271 58.100 -0.050 0.000 1.157 86 Y CB 0.554 38.944 38.460 -0.117 0.000 1.157 86 Y HN 0.586 nan 8.280 nan 0.000 0.495 87 Y N 1.808 122.265 120.300 0.262 0.000 2.534 87 Y HA 0.613 5.163 4.550 -0.000 0.000 0.329 87 Y C 0.276 176.286 175.900 0.185 0.000 1.154 87 Y CA -1.176 57.068 58.100 0.240 0.000 1.192 87 Y CB 1.467 40.057 38.460 0.216 0.000 1.275 87 Y HN 0.693 nan 8.280 nan 0.000 0.491 88 c N 0.794 119.455 118.600 0.102 0.000 2.707 88 c HA 0.850 5.420 4.570 -0.000 0.000 0.313 88 c C -1.065 172.940 174.090 -0.142 0.000 1.209 88 c CA -0.657 55.372 56.329 -0.500 0.000 1.635 88 c CB 1.443 43.115 42.510 -1.397 0.000 2.206 88 c HN 0.907 nan 8.230 nan 0.000 0.485 89 Q N 1.283 120.925 119.800 -0.263 0.000 2.281 89 Q HA 0.396 4.735 4.340 -0.000 0.000 0.263 89 Q C -1.056 174.793 176.000 -0.252 0.000 0.989 89 Q CA -0.199 55.443 55.803 -0.268 0.000 0.852 89 Q CB 1.643 30.181 28.738 -0.333 0.000 1.337 89 Q HN 1.087 nan 8.270 nan 0.000 0.418 90 H N 1.000 119.841 119.070 -0.381 0.000 2.509 90 H HA 0.500 5.056 4.556 -0.000 0.000 0.359 90 H C -0.816 174.260 175.328 -0.421 0.000 1.253 90 H CA -0.360 55.565 56.048 -0.205 0.000 1.373 90 H CB 0.836 30.536 29.762 -0.103 0.000 1.555 90 H HN 0.548 nan 8.280 nan 0.000 0.586 91 F N -0.385 119.463 119.950 -0.171 0.000 2.880 91 F HA 0.093 4.620 4.527 -0.001 0.000 0.328 91 F C 1.257 176.963 175.800 -0.156 0.000 1.146 91 F CA -0.715 57.153 58.000 -0.220 0.000 1.135 91 F CB 0.173 39.211 39.000 0.064 0.000 1.151 91 F HN 0.692 nan 8.300 nan 0.000 0.523 92 W N 1.960 123.221 121.300 -0.065 0.000 2.350 92 W HA -0.059 4.601 4.660 -0.000 0.000 0.289 92 W C 0.266 176.723 176.519 -0.104 0.000 1.215 92 W CA 1.758 59.096 57.345 -0.012 0.000 1.236 92 W CB 0.232 29.870 29.460 0.296 0.000 1.130 92 W HN 0.179 nan 8.180 nan 0.000 0.541 93 S N -0.952 114.546 115.700 -0.336 0.000 2.578 93 S HA 0.265 4.735 4.470 -0.000 0.000 0.272 93 S C -0.576 173.873 174.600 -0.251 0.000 1.145 93 S CA -0.360 57.622 58.200 -0.365 0.000 0.835 93 S CB 1.313 64.375 63.200 -0.230 0.000 1.104 93 S HN 0.105 nan 8.310 nan 0.000 0.458 94 T N 0.807 115.241 114.554 -0.200 0.000 2.869 94 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 94 T C -2.437 172.216 174.700 -0.079 0.000 0.987 94 T CA -1.126 60.878 62.100 -0.161 0.000 1.109 94 T CB 0.373 69.167 68.868 -0.124 0.000 0.932 94 T HN 0.647 nan 8.240 nan 0.000 0.518 95 P HA 0.319 nan 4.420 nan 0.000 0.290 95 P C -0.220 176.982 177.300 -0.163 0.000 1.276 95 P CA -0.856 62.181 63.100 -0.106 0.000 0.808 95 P CB 0.849 32.515 31.700 -0.056 0.000 0.966 96 R N 1.758 122.034 120.500 -0.375 0.000 2.827 96 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 96 R C 0.136 176.226 176.300 -0.351 0.000 1.048 96 R CA 0.238 55.949 56.100 -0.647 0.000 1.173 96 R CB -0.784 29.004 30.300 -0.854 0.000 1.070 96 R HN 0.457 nan 8.270 nan 0.000 0.498 97 T N 1.323 115.710 114.554 -0.278 0.000 3.105 97 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 97 T C -0.716 173.833 174.700 -0.251 0.000 1.135 97 T CA -0.564 61.438 62.100 -0.165 0.000 1.053 97 T CB 0.846 69.720 68.868 0.009 0.000 1.133 97 T HN 0.254 nan 8.240 nan 0.000 0.463 98 F N 1.456 121.404 119.950 -0.003 0.000 2.371 98 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 98 F C 1.475 177.303 175.800 0.046 0.000 1.107 98 F CA -0.157 57.854 58.000 0.019 0.000 1.137 98 F CB 0.694 39.694 39.000 -0.000 0.000 1.214 98 F HN 0.712 nan 8.300 nan 0.000 0.536 99 G N 0.753 109.699 108.800 0.243 0.000 2.651 99 G HA2 0.219 4.179 3.960 -0.000 0.000 0.260 99 G HA3 0.219 4.179 3.960 -0.000 0.000 0.260 99 G C 0.163 175.230 174.900 0.278 0.000 1.216 99 G CA -0.417 44.779 45.100 0.160 0.000 0.913 99 G HN 0.644 nan 8.290 nan 0.000 0.535 100 Q N -0.498 119.418 119.800 0.193 0.000 2.435 100 Q HA 0.312 4.652 4.340 -0.000 0.000 0.207 100 Q C 1.243 177.341 176.000 0.163 0.000 0.956 100 Q CA 0.871 56.797 55.803 0.205 0.000 0.917 100 Q CB 0.105 28.915 28.738 0.121 0.000 0.997 100 Q HN 1.233 nan 8.270 nan 0.000 0.497 101 G N -0.024 108.782 108.800 0.011 0.000 2.999 101 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G C -0.518 174.255 174.900 -0.212 0.000 1.057 101 G CA -0.367 44.470 45.100 -0.437 0.000 0.784 101 G HN 0.040 nan 8.290 nan 0.000 0.575 102 T N 2.765 117.257 114.554 -0.103 0.000 2.799 102 T HA 0.552 4.902 4.350 -0.000 0.000 0.286 102 T C 0.462 175.180 174.700 0.030 0.000 0.973 102 T CA -0.311 61.800 62.100 0.017 0.000 1.035 102 T CB 1.183 70.114 68.868 0.103 0.000 0.932 102 T HN 0.569 nan 8.240 nan 0.000 0.469 103 K N 2.676 123.097 120.400 0.035 0.000 2.299 103 K HA 0.464 4.784 4.320 -0.000 0.000 0.268 103 K C -0.616 176.048 176.600 0.107 0.000 1.075 103 K CA -0.422 55.899 56.287 0.056 0.000 0.936 103 K CB 0.878 33.393 32.500 0.025 0.000 1.228 103 K HN 0.317 nan 8.250 nan 0.000 0.454 104 V N 4.002 124.031 119.914 0.192 0.000 2.530 104 V HA 0.191 4.310 4.120 -0.000 0.000 0.282 104 V C 0.141 176.316 176.094 0.136 0.000 1.048 104 V CA -0.254 62.154 62.300 0.179 0.000 0.997 104 V CB 0.629 32.606 31.823 0.257 0.000 0.987 104 V HN 0.803 nan 8.190 nan 0.000 0.477 105 E N 3.982 124.236 120.200 0.091 0.000 2.366 105 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 105 E C -1.317 175.314 176.600 0.052 0.000 0.923 105 E CA -1.161 55.282 56.400 0.070 0.000 0.761 105 E CB 2.126 31.859 29.700 0.055 0.000 1.231 105 E HN 0.340 nan 8.360 nan 0.000 0.443 106 I N 2.950 123.548 120.570 0.047 0.000 2.664 106 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 106 I C 0.446 176.578 176.117 0.025 0.000 1.154 106 I CA 0.478 61.797 61.300 0.033 0.000 1.402 106 I CB 0.036 38.055 38.000 0.032 0.000 1.395 106 I HN 0.508 nan 8.210 nan 0.000 0.545 107 K N 8.966 129.377 120.400 0.019 0.000 2.484 107 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 107 K C 0.194 176.802 176.600 0.012 0.000 1.013 107 K CA -0.337 55.959 56.287 0.014 0.000 1.029 107 K CB 0.654 33.160 32.500 0.009 0.000 0.902 107 K HN 0.723 nan 8.250 nan 0.000 0.481 108 R N 0.000 120.507 120.500 0.012 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.106 56.100 0.011 0.000 0.921 108 R CB 0.000 30.305 30.300 0.009 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535